#------------------------------------------------------------------------------
#$Date: 2026-06-04 10:24:35 +0100 (Thu, 04 Jun 2026) $
#$Revision: 306203 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577371.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1577371
loop_
_publ_author_name
'Nahon, Emily'
'Nelmes, Gareth R.'
'Dallerba, Elena'
'Lim, Li Feng'
'Cox, Nicholas'
'McMullin, Claire L.'
'Massi, Massimiliano'
'Kallmeier, Fabian'
'Hicks, Jamie'
_publ_section_title
;
Xanthene-to-fluorene skeletal editing via oxygen deletion mediated
by boron and aluminium radicals.
;
_journal_issue 21
_journal_name_full 'Chemical science'
_journal_page_first 10755
_journal_page_last 10761
_journal_paper_doi 10.1039/d6sc01056c
_journal_volume 17
_journal_year 2026
_chemical_formula_moiety 'C47 H62 B F N2, 2(C6 H6)'
_chemical_formula_sum 'C59 H74 B F N2'
_chemical_formula_weight 841.01
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_date 2024-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-11 deposited with the CCDC. 2026-04-17 downloaded from the CCDC.
;
_cell_angle_alpha 84.2190(10)
_cell_angle_beta 89.865(2)
_cell_angle_gamma 73.440(2)
_cell_formula_units_Z 6
_cell_length_a 10.7164(3)
_cell_length_b 18.2938(3)
_cell_length_c 41.3527(3)
_cell_measurement_reflns_used 45978
_cell_measurement_temperature 150.00(10)
_cell_measurement_theta_max 77.4570
_cell_measurement_theta_min 2.5120
_cell_volume 7728.2(3)
_computing_cell_refinement 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 150.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -52.00 -26.00 0.50 4.00 -- -46.45 65.00-137.00 52
2 \w 32.00 114.00 0.50 4.00 -- 46.45 65.00-137.00 164
3 \w -22.00 15.00 0.50 4.00 -- 46.45 -65.00 86.00 74
4 \w 30.00 65.00 0.50 4.00 -- 46.45 -65.00 86.00 70
5 \w 56.00 96.00 0.50 15.00 -- 107.75 -65.00 86.00 80
6 \w 89.00 152.00 0.50 15.00 -- 107.75 65.00-137.00 126
7 \w -17.00 27.00 0.50 4.00 -- -46.45 38.00 0.00 88
8 \w -5.00 23.00 0.50 4.00 -- -46.45 19.00 0.00 56
9 \w -17.00 22.00 0.50 4.00 -- -46.45 65.00-137.00 78
10 \w -3.00 29.00 0.50 4.00 -- -46.45 19.00-150.00 64
11 \w -114.00 -34.00 0.50 4.00 -- -46.45 -65.00 86.00 160
12 \w -7.00 19.00 0.50 4.00 -- -46.45 19.00 150.00 52
13 \w -81.00 -31.00 0.50 4.00 -- -46.45 125.00 150.00 100
14 \w 38.00 92.00 0.50 4.00 -- 46.45-125.00 -60.00 108
15 \w 33.00 58.00 0.50 15.00 -- 107.75 -30.00-120.00 50
16 \w 39.00 93.00 0.50 15.00 -- 107.75 -77.00 -90.00 108
17 \w 41.00 94.00 0.50 15.00 -- 107.75 -95.00-150.00 106
18 \w 98.00 123.00 0.50 15.00 -- 107.75 -77.00 -90.00 50
19 \w 99.00 177.00 0.50 15.00 -- 107.75 15.00 30.00 156
20 \w 94.00 132.00 0.50 15.00 -- 107.75 45.00 120.00 76
21 \w 41.00 92.00 0.50 15.00 -- 107.75 -61.00 -90.00 102
22 \w 100.00 126.00 0.50 15.00 -- 107.75 45.00 0.00 52
23 \w 41.00 106.00 0.50 15.00 -- 107.75 -95.00 30.00 130
24 \w 33.00 58.00 0.50 15.00 -- 107.75 -30.00 60.00 50
25 \w 32.00 59.00 0.50 15.00 -- 107.75 -30.00-150.00 54
26 \w 39.00 69.00 0.50 15.00 -- 107.75 -45.00-150.00 60
27 \w 84.00 111.00 0.50 15.00 -- 107.75-125.00-150.00 54
28 \w 145.00 178.00 0.50 15.00 -- 107.75 45.00 0.00 66
29 \w 39.00 65.00 0.50 15.00 -- 107.75-125.00-150.00 52
30 \w 32.00 59.00 0.50 15.00 -- 107.75 -30.00 -90.00 54
31 \w 37.00 65.00 0.50 15.00 -- 107.75 -45.00 30.00 56
32 \w 33.00 59.00 0.50 15.00 -- 107.75 -30.00 90.00 52
33 \w 48.00 106.00 0.50 15.00 -- 107.75 -95.00 120.00 116
34 \w 79.00 107.00 0.50 15.00 -- 107.75 -99.00 -49.96 56
35 \w 40.00 66.00 0.50 15.00 -- 107.75 -45.00 -60.00 52
36 \w 135.00 174.00 0.50 15.00 -- 107.75 45.00 120.00 78
37 \w 94.00 160.00 0.50 15.00 -- 107.75 45.00 90.00 132
38 \w 70.00 105.00 0.50 15.00 -- 107.75 -95.00-120.00 70
39 \w 41.00 69.00 0.50 15.00 -- 107.75-125.00 90.00 56
40 \w 37.00 64.00 0.50 15.00 -- 107.75 -45.00 150.00 54
41 \w 76.00 105.00 0.50 15.00 -- 107.75 -95.00 60.00 58
42 \w 109.00 143.00 0.50 15.00 -- 107.75 125.00-180.00 68
43 \w 111.00 139.00 0.50 15.00 -- 107.75 77.00 150.00 56
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.1007673000
_diffrn_orient_matrix_UB_12 0.0313296000
_diffrn_orient_matrix_UB_13 0.0255346000
_diffrn_orient_matrix_UB_21 -0.0883398000
_diffrn_orient_matrix_UB_22 -0.0454642000
_diffrn_orient_matrix_UB_23 -0.0121041000
_diffrn_orient_matrix_UB_31 0.0674345000
_diffrn_orient_matrix_UB_32 -0.0689553000
_diffrn_orient_matrix_UB_33 0.0245924000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_unetI/netI 0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 49
_diffrn_reflns_limit_l_min -49
_diffrn_reflns_number 40643
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full 66.499
_diffrn_reflns_theta_max 66.499
_diffrn_reflns_theta_min 2.534
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 0.484
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.83564
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.084
_exptl_crystal_description plate
_exptl_crystal_F_000 2736
_exptl_crystal_size_max 0.28
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.649
_refine_diff_density_min -0.713
_refine_diff_density_rms 0.064
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.025
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1646
_refine_ls_number_reflns 40643
_refine_ls_number_restraints 151
_refine_ls_restrained_S_all 1.042
_refine_ls_R_factor_all 0.0837
_refine_ls_R_factor_gt 0.0776
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1552P)^2^+3.1735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2268
_refine_ls_wR_factor_ref 0.2342
_reflns_Friedel_coverage 0.000
_reflns_number_gt 36375
_reflns_number_total 40643
_reflns_threshold_expression 'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9621\%
around [0.89 0.45 -0.00] (reciprocal) or [1.00 0.01 -0.00] (direct)
;
_cod_data_source_file d6sc01056c2.cif
_cod_data_source_block 3-F
_cod_database_code 1577371
_shelx_shelxl_version_number 2019/3
_chemical_oxdiff_formula C40H40BFN2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max 0.976
_shelx_estimated_absorpt_t_min 0.876
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.5152(10)
0.4848(10)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
3. Restrained distances
C70-C67 = C69-C67 = C68-C67
1.53 with sigma of 0.008
C67-C68A = C67-C69A = C67-C70A
1.53 with sigma of 0.008
C69A-C67 = C70A-C67 = C68A-C67
1.53 with sigma of 0.008
C68-C69 = C69-C70 = C70-C68
2.5 with sigma of 0.0008
C68A-C69A = C69A-C70A = C70A-C68A
2.5 with sigma of 0.008
4. Uiso/Uaniso restraints and constraints
C160 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C68A \\sim C69A \\sim C70A: within 2A
with sigma of 0.008 and sigma for terminal atoms of 0.016 within 2A
C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146 \\sim C147: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C249 \\sim C250 \\sim C251 \\sim C252 \\sim C253: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C260 \\sim C261 \\sim C262 \\sim C263 \\sim C264 \\sim C265: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
5. Others
Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(1)
Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(1)
Sof(C251)=Sof(H251)=Sof(C250)=Sof(H250)=Sof(C249)=Sof(H249)=Sof(C248)=
Sof(H248)=Sof(C253)=Sof(H253)=Sof(C252)=Sof(H252)=1-FVAR(2)
Sof(C148)=Sof(H148)=Sof(C153)=Sof(H153)=Sof(C152)=Sof(H152)=Sof(C151)=
Sof(H151)=Sof(C150)=Sof(H150)=Sof(C149)=Sof(H149)=FVAR(2)
Sof(C265)=Sof(H265)=Sof(C264)=Sof(H264)=Sof(C263)=Sof(H263)=Sof(C262)=
Sof(H262)=Sof(C261)=Sof(H261)=Sof(C260)=Sof(H260)=1-FVAR(3)
Sof(C160)=Sof(H160)=Sof(C165)=Sof(H165)=Sof(C164)=Sof(H164)=Sof(C163)=
Sof(H163)=Sof(C162)=Sof(H162)=Sof(C161)=Sof(H161)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
C30(H30), C33(H33), C42(H42), C45(H45), C77(H77), C80(H80), C89(H89),
C92(H92), C124(H124), C127(H127), C136(H136), C139(H139)
6.b Aromatic/amide H refined with riding coordinates:
C2(H2), C4(H4), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38),
C39(H39), C40(H40), C49(H49), C51(H51), C56(H56), C58(H58), C73(H73), C74(H74),
C75(H75), C85(H85), C86(H86), C87(H87), C96(H96), C98(H98), C103(H103),
C105(H105), C120(H120), C121(H121), C122(H122), C132(H132), C133(H133),
C134(H134), C143(H143), C142(H142), C147(H147), C146(H146), C145(H145),
C144(H144), C148(H148), C153(H153), C152(H152), C151(H151), C150(H150),
C149(H149), C251(H251), C250(H250), C249(H249), C248(H248), C253(H253),
C252(H252), C154(H154), C159(H159), C158(H158), C157(H157), C156(H156),
C155(H155), C160(H160), C165(H165), C164(H164), C163(H163), C162(H162),
C161(H161), C265(H265), C264(H264), C263(H263), C262(H262), C261(H261),
C260(H260), C169(H169), C170(H170), C171(H171), C166(H166), C167(H167),
C168(H168), C172(H172), C177(H177), C176(H176), C175(H175), C174(H174),
C173(H173)
6.c Fitted hexagon refined as free rotating group:
C143(C142,C147,C146,C145,C144), C148(C153,C152,C151,C150,C149), C251(C250,
C249,C248,C253,C252), C154(C159,C158,C157,C156,C155), C160(C165,C164,C163,C162,
C161), C265(C264,C263,C262,C261,C260), C169(C170,C171,C166,C167,C168),
C172(C177,C176,C175,C174,C173)
6.d Idealised Me refined as rotating group:
C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
H46C), C47(H47A,H47B,H47C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,
H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
C68A(H68D,H68E,H68F), C69(H69A,H69B,H69C), C69A(H69D,H69E,H69F), C70(H70A,H70B,
H70C), C70A(H70D,H70E,H70F), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C90(H90A,H90B,H90C), C91(H91A,H91B,
H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C108(H10A,H10B,H10C),
C109(H10D,H10E,H10F), C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C113(H11G,
H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,H11N,H11O), C117(H11P,H11Q,H11R),
C125(H12A,H12B,H12C), C126(H12D,H12E,H12F), C128(H12G,H12H,H12I), C129(H12J,
H12K,H12L), C137(H13A,H13B,H13C), C138(H13D,H13E,H13F), C140(H14D,H14E,H14F),
C141(H14G,H14H,H14I)
;
_shelx_res_file
;
TITL p1_twin1_hklf4_a.res in P-1
p1_twin1_hklf4.res
created by SHELXL-2019/3 at 22:09:20 on 17-Mar-2024
REM Old TITL P1_twin1_hklf4 in P-1
REM SHELXT solution in P-1: R1 0.254, Rweak 0.032, Alpha 0.116
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C158 B2 N20 F3
CELL 1.54184 10.7164 18.2938 41.3527 84.219 89.865 73.44
ZERR 6 0.0003 0.0003 0.0003 0.001 0.002 0.002
LATT 1
SFAC C H B F N
UNIT 354 444 6 6 12
DFIX 1.53 0.008 C70 C67 C69 C67 C68 C67
DANG 2.5 0.0008 C68 C69 C69 C70 C70 C68
DFIX 1.53 0.008 C67 C68A C67 C69A C67 C70A
DANG 2.5 0.008 C68A C69A C69A C70A C70A C68A
SIMU 0.005 0.01 2 C160 C161 C162 C163 C164 C165
SIMU 0.008 0.016 2 C67 C68 C69 C70 C68A C69A C70A
SIMU 0.005 0.01 2 C142 C143 C144 C145 C146 C147
DFIX 1.53 0.008 C69A C67 C70A C67 C68A C67
SIMU 0.005 0.01 2 C249 C250 C251 C252 C253
SIMU 0.005 0.01 2 C260 C261 C262 C263 C264 C265
SIMU 0.005 0.01 2 C154 C155 C156 C157 C158 C159
SIMU 0.005 0.01 2 C148 C149 C150 C151 C152 C153
L.S. 8 0 0
PLAN 25
SIZE 0.28 0.24 0.05
TEMP -123
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT -2 133
OMIT 9 7 -14
OMIT 12 -1 -5
REM
REM
REM
WGHT 0.155200 3.173500
BASF 0.48481
FVAR 1.71346 0.58422 0.49847 0.48660
F1 4 0.594612 0.002784 0.442777 11.00000 0.04989 0.03410 =
0.02590 -0.00064 0.00069 0.00318
N1 5 0.594784 0.013632 0.386080 11.00000 0.03002 0.02471 =
0.02463 -0.00065 -0.00036 -0.00143
N2 5 0.476310 0.124429 0.420044 11.00000 0.03443 0.03072 =
0.02119 -0.00272 0.00061 -0.00299
C1 1 0.584128 0.047359 0.353401 11.00000 0.02953 0.02741 =
0.02279 -0.00356 -0.00037 -0.00700
C2 1 0.649849 0.005497 0.329033 11.00000 0.02916 0.02591 =
0.02793 -0.00282 0.00151 -0.00509
AFIX 43
H2 2 0.703372 -0.045276 0.334928 11.00000 -1.20000
AFIX 0
C3 1 0.640441 0.035146 0.296016 11.00000 0.03392 0.02968 =
0.02482 -0.00577 0.00326 -0.01211
C4 1 0.560680 0.109077 0.287488 11.00000 0.03776 0.03271 =
0.02254 -0.00195 0.00129 -0.01040
AFIX 43
H4 2 0.551011 0.130389 0.265403 11.00000 -1.20000
AFIX 0
C5 1 0.495409 0.151388 0.311513 11.00000 0.03797 0.02706 =
0.02843 -0.00154 -0.00023 -0.00614
C6 1 0.507614 0.122580 0.344344 11.00000 0.02907 0.02714 =
0.02336 -0.00415 0.00150 -0.00364
C7 1 0.426554 0.182037 0.363298 11.00000 0.03066 0.02772 =
0.02903 -0.00177 -0.00180 -0.00345
C8 1 0.409204 0.184716 0.396601 11.00000 0.03079 0.02920 =
0.02571 -0.00305 0.00053 -0.00351
C9 1 0.322482 0.250720 0.406720 11.00000 0.03767 0.03506 =
0.02640 -0.00393 0.00128 0.00038
AFIX 43
H9 2 0.306284 0.252317 0.429272 11.00000 -1.20000
AFIX 0
C10 1 0.258478 0.314451 0.385278 11.00000 0.04157 0.03546 =
0.03458 -0.00582 -0.00064 0.00346
C11 1 0.281037 0.311198 0.352321 11.00000 0.04820 0.03083 =
0.02905 -0.00019 -0.00400 0.00410
AFIX 43
H11 2 0.239596 0.353688 0.337124 11.00000 -1.20000
AFIX 0
C12 1 0.364537 0.245497 0.341646 11.00000 0.04100 0.03072 =
0.02356 -0.00285 -0.00062 -0.00213
C13 1 0.403136 0.232478 0.307005 11.00000 0.04699 0.02973 =
0.02373 -0.00052 0.00040 0.00102
C14 1 0.286407 0.236328 0.284830 11.00000 0.05412 0.04241 =
0.02899 -0.00329 -0.00396 0.00305
AFIX 137
H14A 2 0.227170 0.288527 0.282717 11.00000 -1.50000
H14B 2 0.240285 0.200443 0.294282 11.00000 -1.50000
H14C 2 0.317189 0.222473 0.263323 11.00000 -1.50000
AFIX 0
C15 1 0.473462 0.290180 0.292922 11.00000 0.06541 0.03221 =
0.03553 0.00071 0.00433 -0.00744
AFIX 137
H15A 2 0.551790 0.284662 0.306232 11.00000 -1.50000
H15B 2 0.415359 0.342365 0.292942 11.00000 -1.50000
H15C 2 0.498205 0.280408 0.270587 11.00000 -1.50000
AFIX 0
C16 1 0.717664 -0.015623 0.271136 11.00000 0.04105 0.03073 =
0.02645 -0.00635 0.00386 -0.01127
C17 1 0.862459 -0.040918 0.280547 11.00000 0.04082 0.05867 =
0.03821 -0.02026 0.00905 -0.00541
AFIX 137
H17A 2 0.892770 0.004387 0.282063 11.00000 -1.50000
H17B 2 0.911460 -0.071218 0.263993 11.00000 -1.50000
H17C 2 0.876096 -0.072162 0.301624 11.00000 -1.50000
AFIX 0
C18 1 0.668464 -0.086740 0.270357 11.00000 0.06173 0.03593 =
0.03400 -0.00977 0.01193 -0.01990
AFIX 137
H18A 2 0.715000 -0.118259 0.253858 11.00000 -1.50000
H18B 2 0.574907 -0.070435 0.265006 11.00000 -1.50000
H18C 2 0.684172 -0.116785 0.291711 11.00000 -1.50000
AFIX 0
C19 1 0.702521 0.025952 0.236751 11.00000 0.05722 0.03553 =
0.02739 -0.00838 0.01183 -0.01341
AFIX 137
H19A 2 0.734850 0.070995 0.236547 11.00000 -1.50000
H19B 2 0.610361 0.042272 0.229929 11.00000 -1.50000
H19C 2 0.752649 -0.008772 0.221747 11.00000 -1.50000
AFIX 0
C20 1 0.166958 0.384374 0.399040 11.00000 0.06187 0.03765 =
0.03777 -0.00915 -0.00398 0.00982
C21 1 0.105832 0.448636 0.372950 11.00000 0.10152 0.05230 =
0.05423 -0.00541 0.00275 0.03457
AFIX 137
H21A 2 0.174452 0.462918 0.360360 11.00000 -1.50000
H21B 2 0.053448 0.493112 0.383095 11.00000 -1.50000
H21C 2 0.049959 0.431550 0.358479 11.00000 -1.50000
AFIX 0
C22 1 0.242234 0.413971 0.423354 11.00000 0.10279 0.05340 =
0.07674 -0.03638 -0.02161 0.01775
AFIX 137
H22A 2 0.288242 0.371532 0.439290 11.00000 -1.50000
H22B 2 0.181503 0.453540 0.434571 11.00000 -1.50000
H22C 2 0.305419 0.435895 0.411852 11.00000 -1.50000
AFIX 0
C23 1 0.056409 0.360079 0.416746 11.00000 0.07939 0.06559 =
0.08868 -0.01056 0.03147 0.01708
AFIX 137
H23A 2 0.007626 0.340509 0.401361 11.00000 -1.50000
H23B 2 -0.002230 0.404435 0.425733 11.00000 -1.50000
H23C 2 0.093423 0.319821 0.434422 11.00000 -1.50000
AFIX 0
C24 1 0.655845 -0.068962 0.390906 11.00000 0.03705 0.02469 =
0.02294 -0.00112 0.00025 -0.00332
C25 1 0.787620 -0.096940 0.399595 11.00000 0.03902 0.03181 =
0.02653 -0.00575 0.00244 -0.00033
C26 1 0.841888 -0.176883 0.404224 11.00000 0.04106 0.03321 =
0.04029 -0.00698 -0.00200 0.00619
AFIX 43
H26 2 0.931213 -0.197683 0.410521 11.00000 -1.20000
AFIX 0
C27 1 0.767996 -0.225463 0.399799 11.00000 0.05738 0.02737 =
0.03867 -0.00479 0.00092 0.00094
AFIX 43
H27 2 0.806609 -0.279348 0.403184 11.00000 -1.20000
AFIX 0
C28 1 0.639349 -0.197053 0.390567 11.00000 0.05542 0.03200 =
0.03521 -0.00648 0.00134 -0.01412
AFIX 43
H28 2 0.590427 -0.231424 0.386801 11.00000 -1.20000
AFIX 0
C29 1 0.578824 -0.117838 0.386595 11.00000 0.04005 0.03279 =
0.02462 -0.00250 0.00006 -0.00795
C30 1 0.434243 -0.088399 0.378344 11.00000 0.04417 0.04064 =
0.05005 -0.00226 -0.00904 -0.01464
AFIX 13
H30 2 0.406750 -0.031726 0.379519 11.00000 -1.20000
AFIX 0
C31 1 0.402844 -0.102459 0.344311 11.00000 0.06614 0.11078 =
0.04922 0.01487 -0.01997 -0.04227
AFIX 137
H31A 2 0.452598 -0.078937 0.328680 11.00000 -1.50000
H31B 2 0.309487 -0.079782 0.339492 11.00000 -1.50000
H31C 2 0.426087 -0.157775 0.342694 11.00000 -1.50000
AFIX 0
C32 1 0.355547 -0.124170 0.403291 11.00000 0.04232 0.10029 =
0.05127 0.00207 -0.00179 -0.02494
AFIX 137
H32A 2 0.379120 -0.179719 0.402279 11.00000 -1.50000
H32B 2 0.262268 -0.101858 0.398261 11.00000 -1.50000
H32C 2 0.375244 -0.113666 0.425187 11.00000 -1.50000
AFIX 0
C33 1 0.873245 -0.045073 0.403529 11.00000 0.03547 0.03967 =
0.04423 -0.00731 0.00089 -0.00423
AFIX 13
H33 2 0.817175 0.009166 0.399622 11.00000 -1.20000
AFIX 0
C34 1 0.981097 -0.056244 0.378433 11.00000 0.03938 0.07820 =
0.05440 -0.01100 0.00483 -0.02082
AFIX 137
H34A 2 1.036083 -0.109506 0.381268 11.00000 -1.50000
H34B 2 1.034322 -0.021805 0.381550 11.00000 -1.50000
H34C 2 0.941732 -0.044550 0.356463 11.00000 -1.50000
AFIX 0
C35 1 0.933330 -0.056687 0.437860 11.00000 0.06081 0.07030 =
0.04917 -0.01949 -0.00371 -0.02283
AFIX 137
H35A 2 0.864113 -0.050046 0.453772 11.00000 -1.50000
H35B 2 0.981124 -0.018939 0.439942 11.00000 -1.50000
H35C 2 0.993240 -0.108515 0.441855 11.00000 -1.50000
AFIX 0
C36 1 0.458875 0.141429 0.453595 11.00000 0.03546 0.03022 =
0.02231 -0.00364 -0.00030 -0.00029
C37 1 0.536373 0.182160 0.466504 11.00000 0.03737 0.03483 =
0.03062 -0.00509 -0.00247 -0.00322
C38 1 0.511785 0.202162 0.498179 11.00000 0.04678 0.04270 =
0.03339 -0.01081 -0.00516 -0.00591
AFIX 43
H38 2 0.562850 0.229705 0.507590 11.00000 -1.20000
AFIX 0
C39 1 0.415194 0.182745 0.515952 11.00000 0.05255 0.04486 =
0.02595 -0.01000 -0.00021 -0.00010
AFIX 43
H39 2 0.399476 0.197711 0.537275 11.00000 -1.20000
AFIX 0
C40 1 0.341220 0.141876 0.503127 11.00000 0.04021 0.04114 =
0.02908 -0.00029 0.00393 -0.00125
AFIX 43
H40 2 0.276122 0.127853 0.515853 11.00000 -1.20000
AFIX 0
C41 1 0.360855 0.120697 0.471484 11.00000 0.03381 0.03185 =
0.02516 -0.00032 0.00133 -0.00010
C42 1 0.276556 0.076667 0.457736 11.00000 0.03821 0.04200 =
0.03303 -0.00094 0.00069 -0.00923
AFIX 13
H42 2 0.300387 0.069550 0.434631 11.00000 -1.20000
AFIX 0
C43 1 0.130771 0.119855 0.458413 11.00000 0.03914 0.05738 =
0.06595 -0.00220 -0.00246 -0.00811
AFIX 137
H43A 2 0.104365 0.124111 0.481013 11.00000 -1.50000
H43B 2 0.080019 0.091704 0.447789 11.00000 -1.50000
H43C 2 0.115055 0.171264 0.446868 11.00000 -1.50000
AFIX 0
C44 1 0.301163 -0.002945 0.476894 11.00000 0.05050 0.04207 =
0.06169 0.00027 -0.00107 -0.01272
AFIX 137
H44A 2 0.393891 -0.030782 0.476464 11.00000 -1.50000
H44B 2 0.249739 -0.031749 0.466958 11.00000 -1.50000
H44C 2 0.275529 0.002996 0.499462 11.00000 -1.50000
AFIX 0
C45 1 0.643980 0.203540 0.447433 11.00000 0.04607 0.04679 =
0.04328 -0.01004 0.00322 -0.01560
AFIX 13
H45 2 0.637838 0.189807 0.424806 11.00000 -1.20000
AFIX 0
C46 1 0.632595 0.288788 0.445060 11.00000 0.07306 0.05338 =
0.09539 0.00079 0.01962 -0.02101
AFIX 137
H46A 2 0.548901 0.318079 0.434582 11.00000 -1.50000
H46B 2 0.703728 0.298999 0.432145 11.00000 -1.50000
H46C 2 0.637826 0.304165 0.466927 11.00000 -1.50000
AFIX 0
C47 1 0.776143 0.157166 0.461654 11.00000 0.04301 0.08321 =
0.11860 0.02229 0.00681 -0.01451
AFIX 137
H47A 2 0.788786 0.173109 0.483037 11.00000 -1.50000
H47B 2 0.844236 0.165784 0.447173 11.00000 -1.50000
H47C 2 0.780995 0.102575 0.463960 11.00000 -1.50000
AFIX 0
B1 3 0.553407 0.048914 0.415046 11.00000 0.02915 0.03189 =
0.02149 -0.00110 0.00008 -0.00429
F2 4 0.714449 0.503699 0.243495 11.00000 0.03130 0.04693 =
0.07949 -0.02293 0.00892 -0.01646
N3 5 0.550406 0.459040 0.223594 11.00000 0.02408 0.02788 =
0.04409 -0.00680 0.00826 -0.00727
N4 5 0.519294 0.547537 0.270085 11.00000 0.02742 0.02883 =
0.04856 -0.00973 0.00013 -0.00891
C48 1 0.432227 0.439055 0.222031 11.00000 0.02571 0.02422 =
0.03398 0.00009 0.00337 -0.00702
C49 1 0.420468 0.384383 0.201932 11.00000 0.03207 0.03027 =
0.03297 -0.00348 0.00536 -0.00723
AFIX 43
H49 2 0.493841 0.360216 0.189970 11.00000 -1.20000
AFIX 0
C50 1 0.306197 0.363554 0.198578 11.00000 0.03615 0.03286 =
0.03351 -0.00305 -0.00083 -0.01015
C51 1 0.197007 0.400469 0.215499 11.00000 0.02835 0.03269 =
0.03101 -0.00321 -0.00144 -0.01163
AFIX 43
H51 2 0.117125 0.388378 0.213286 11.00000 -1.20000
AFIX 0
C52 1 0.207064 0.454795 0.235485 11.00000 0.02718 0.02564 =
0.03105 0.00147 0.00140 -0.00680
C53 1 0.322941 0.473825 0.239554 11.00000 0.02715 0.02210 =
0.02788 0.00193 0.00151 -0.00587
C54 1 0.300420 0.532292 0.262432 11.00000 0.02937 0.02343 =
0.03577 -0.00138 0.00307 -0.00720
C55 1 0.384813 0.567354 0.276601 11.00000 0.03293 0.02626 =
0.04129 -0.00489 0.00119 -0.00971
C56 1 0.331808 0.621899 0.297751 11.00000 0.03647 0.03594 =
0.05361 -0.01583 0.00389 -0.01223
AFIX 43
H56 2 0.387407 0.646852 0.307044 11.00000 -1.20000
AFIX 0
C57 1 0.200432 0.641849 0.306024 11.00000 0.04415 0.03666 =
0.05934 -0.02189 0.01418 -0.01274
C58 1 0.119354 0.605659 0.292111 11.00000 0.03257 0.03357 =
0.05572 -0.01446 0.01233 -0.00944
AFIX 43
H58 2 0.029734 0.617850 0.297184 11.00000 -1.20000
AFIX 0
C59 1 0.170542 0.551487 0.270713 11.00000 0.03002 0.02653 =
0.03793 -0.00147 0.00353 -0.00901
C60 1 0.098881 0.503609 0.254700 11.00000 0.02729 0.02600 =
0.03446 -0.00229 0.00529 -0.00823
C61 1 0.043381 0.455416 0.280125 11.00000 0.03626 0.03332 =
0.04273 -0.00118 0.00898 -0.01378
AFIX 137
H61A 2 0.005366 0.421316 0.269232 11.00000 -1.50000
H61B 2 -0.024056 0.489385 0.292153 11.00000 -1.50000
H61C 2 0.113321 0.424709 0.295260 11.00000 -1.50000
AFIX 0
C62 1 -0.011330 0.553128 0.231921 11.00000 0.03558 0.03630 =
0.04878 0.00341 -0.00210 -0.00542
AFIX 137
H62A 2 0.023875 0.583501 0.215385 11.00000 -1.50000
H62B 2 -0.076000 0.587575 0.244438 11.00000 -1.50000
H62C 2 -0.052677 0.520126 0.221303 11.00000 -1.50000
AFIX 0
C63 1 0.301800 0.304417 0.175023 11.00000 0.04246 0.05032 =
0.04425 -0.01741 0.00448 -0.01990
C64 1 0.307909 0.336877 0.141105 11.00000 0.13789 0.08025 =
0.04833 -0.01708 0.00568 -0.04813
AFIX 137
H64A 2 0.230596 0.380478 0.135738 11.00000 -1.50000
H64B 2 0.310899 0.297552 0.126450 11.00000 -1.50000
H64C 2 0.386286 0.354153 0.138604 11.00000 -1.50000
AFIX 0
C65 1 0.183792 0.274145 0.179985 11.00000 0.07384 0.08384 =
0.07945 -0.04826 0.01698 -0.04608
AFIX 137
H65A 2 0.183202 0.252631 0.202649 11.00000 -1.50000
H65B 2 0.188305 0.234142 0.165577 11.00000 -1.50000
H65C 2 0.103993 0.316200 0.174919 11.00000 -1.50000
AFIX 0
C66 1 0.418903 0.230763 0.183040 11.00000 0.06414 0.05463 =
0.07910 -0.02499 0.00122 -0.02173
AFIX 137
H66A 2 0.500797 0.243158 0.178541 11.00000 -1.50000
H66B 2 0.411212 0.191101 0.169548 11.00000 -1.50000
H66C 2 0.418043 0.211899 0.206053 11.00000 -1.50000
AFIX 0
C67 1 0.151265 0.701121 0.330183 11.00000 0.05945 0.06168 =
0.08164 -0.04731 0.01803 -0.01625
PART 1
C68 1 0.233836 0.681259 0.360441 21.00000 0.14889 0.08780 =
0.05681 -0.04197 0.00649 -0.00253
AFIX 137
H68A 2 0.232727 0.630652 0.370554 21.00000 -1.50000
H68B 2 0.199791 0.719694 0.375573 21.00000 -1.50000
H68C 2 0.323411 0.680342 0.355137 21.00000 -1.50000
AFIX 0
PART 2
C68A 1 0.249140 0.735702 0.344275 -21.00000 0.09487 0.10583 =
0.11322 -0.06992 0.02149 -0.02912
AFIX 137
H68D 2 0.319084 0.694896 0.355893 -21.00000 -1.50000
H68E 2 0.205679 0.772265 0.359392 -21.00000 -1.50000
H68F 2 0.285968 0.762313 0.326654 -21.00000 -1.50000
AFIX 0
PART 1
C69 1 0.172116 0.781338 0.312882 21.00000 0.06668 0.03745 =
0.06701 -0.02533 0.02301 -0.01131
AFIX 137
H69A 2 0.264984 0.774316 0.309205 21.00000 -1.50000
H69B 2 0.140079 0.822116 0.327080 21.00000 -1.50000
H69C 2 0.123746 0.795512 0.292023 21.00000 -1.50000
AFIX 0
PART 2
C69A 1 0.110764 0.653704 0.361439 -21.00000 0.10677 0.07205 =
0.07083 -0.04192 0.00256 0.01848
AFIX 137
H69D 2 0.038125 0.634751 0.355415 -21.00000 -1.50000
H69E 2 0.084223 0.687308 0.378768 -21.00000 -1.50000
H69F 2 0.185318 0.610221 0.369141 -21.00000 -1.50000
AFIX 0
PART 1
C70 1 0.009237 0.717156 0.335622 21.00000 0.09038 0.10593 =
0.13315 -0.09226 0.05892 -0.03554
AFIX 137
H70A 2 -0.037716 0.726389 0.314615 21.00000 -1.50000
H70B 2 -0.020712 0.762616 0.347397 21.00000 -1.50000
H70C 2 -0.007479 0.673032 0.348440 21.00000 -1.50000
AFIX 0
PART 2
C70A 1 0.024649 0.759071 0.318569 -21.00000 0.09144 0.05341 =
0.06818 -0.02943 0.00209 0.02713
AFIX 137
H70D 2 -0.042789 0.732960 0.316749 -21.00000 -1.50000
H70E 2 0.036268 0.784643 0.297261 -21.00000 -1.50000
H70F 2 -0.001778 0.797253 0.334152 -21.00000 -1.50000
AFIX 0
PART 0
C71 1 0.641104 0.433672 0.198125 11.00000 0.02914 0.03030 =
0.05839 -0.01046 0.01286 -0.01262
C72 1 0.630152 0.480799 0.169056 11.00000 0.04779 0.03643 =
0.06122 -0.00390 0.02795 -0.01090
C73 1 0.716750 0.454997 0.144241 11.00000 0.06894 0.04872 =
0.07419 -0.00489 0.03727 -0.01685
AFIX 43
H73 2 0.710742 0.486113 0.124150 11.00000 -1.20000
AFIX 0
C74 1 0.810235 0.384971 0.148821 11.00000 0.05920 0.05125 =
0.08491 -0.01892 0.04537 -0.01764
AFIX 43
H74 2 0.868175 0.367996 0.131915 11.00000 -1.20000
AFIX 0
C75 1 0.819586 0.339748 0.177834 11.00000 0.03476 0.03760 =
0.08901 -0.01951 0.02046 -0.00938
AFIX 43
H75 2 0.884566 0.291677 0.180658 11.00000 -1.20000
AFIX 0
C76 1 0.736295 0.362438 0.203284 11.00000 0.02759 0.03098 =
0.06501 -0.01386 0.01073 -0.01243
C77 1 0.749259 0.312275 0.235306 11.00000 0.03777 0.03192 =
0.06436 -0.01190 -0.00263 -0.00880
AFIX 13
H77 2 0.677072 0.337052 0.249501 11.00000 -1.20000
AFIX 0
C78 1 0.741124 0.231701 0.231184 11.00000 0.04296 0.03199 =
0.06195 -0.00901 0.00441 -0.00937
AFIX 137
H78A 2 0.656225 0.235019 0.221402 11.00000 -1.50000
H78B 2 0.751500 0.201536 0.252486 11.00000 -1.50000
H78C 2 0.810427 0.206853 0.217020 11.00000 -1.50000
AFIX 0
C79 1 0.879201 0.305961 0.252397 11.00000 0.07705 0.05492 =
0.13139 -0.00052 -0.04794 -0.02849
AFIX 137
H79A 2 0.878667 0.283759 0.274959 11.00000 -1.50000
H79B 2 0.891495 0.357092 0.252102 11.00000 -1.50000
H79C 2 0.950538 0.272992 0.241060 11.00000 -1.50000
AFIX 0
C80 1 0.524768 0.557235 0.162957 11.00000 0.07287 0.04055 =
0.06241 0.00774 0.03140 -0.00128
AFIX 13
H80 2 0.486301 0.570239 0.184431 11.00000 -1.20000
AFIX 0
C81 1 0.579392 0.621727 0.149834 11.00000 0.10163 0.04239 =
0.09638 0.00461 0.02416 -0.01582
AFIX 137
H81A 2 0.652944 0.622251 0.163757 11.00000 -1.50000
H81B 2 0.511529 0.670782 0.149576 11.00000 -1.50000
H81C 2 0.609060 0.613894 0.127675 11.00000 -1.50000
AFIX 0
C82 1 0.415700 0.552549 0.140983 11.00000 0.05910 0.07139 =
0.12221 0.02236 0.01260 -0.00243
AFIX 137
H82A 2 0.450570 0.537801 0.119907 11.00000 -1.50000
H82B 2 0.350084 0.602647 0.137825 11.00000 -1.50000
H82C 2 0.375614 0.514157 0.150945 11.00000 -1.50000
AFIX 0
C83 1 0.599200 0.575219 0.291486 11.00000 0.02905 0.03576 =
0.06165 -0.01809 -0.00327 -0.00850
C84 1 0.650743 0.528969 0.319977 11.00000 0.04493 0.05137 =
0.05606 -0.01703 -0.00761 -0.01548
C85 1 0.723611 0.557787 0.340761 11.00000 0.05289 0.07205 =
0.07018 -0.02517 -0.01633 -0.01621
AFIX 43
H85 2 0.759989 0.528070 0.360459 11.00000 -1.20000
AFIX 0
C86 1 0.743525 0.628846 0.333086 11.00000 0.05186 0.07026 =
0.09019 -0.03846 -0.01325 -0.02205
AFIX 43
H86 2 0.793166 0.647376 0.347583 11.00000 -1.20000
AFIX 0
C87 1 0.692983 0.672419 0.305089 11.00000 0.04609 0.04263 =
0.11423 -0.02781 -0.01626 -0.01354
AFIX 43
H87 2 0.707944 0.721045 0.300234 11.00000 -1.20000
AFIX 0
C88 1 0.619316 0.646972 0.283282 11.00000 0.02835 0.03449 =
0.09554 -0.01859 -0.00788 -0.00711
C89 1 0.564926 0.696503 0.252129 11.00000 0.03646 0.02832 =
0.10623 -0.00452 -0.01300 -0.00650
AFIX 13
H89 2 0.509630 0.670407 0.240945 11.00000 -1.20000
AFIX 0
C90 1 0.671818 0.706328 0.228697 11.00000 0.04536 0.04988 =
0.11372 0.01092 -0.00470 -0.00213
AFIX 137
H90A 2 0.631825 0.739968 0.209255 11.00000 -1.50000
H90B 2 0.721088 0.656138 0.222413 11.00000 -1.50000
H90C 2 0.730724 0.729144 0.239476 11.00000 -1.50000
AFIX 0
C91 1 0.478073 0.775777 0.258630 11.00000 0.03901 0.03192 =
0.13746 -0.00848 -0.00543 -0.00721
AFIX 137
H91A 2 0.405556 0.769866 0.272118 11.00000 -1.50000
H91B 2 0.443793 0.805733 0.237927 11.00000 -1.50000
H91C 2 0.529341 0.802414 0.270001 11.00000 -1.50000
AFIX 0
C92 1 0.629300 0.450527 0.328675 11.00000 0.07591 0.06008 =
0.04871 -0.00050 -0.01654 -0.02987
AFIX 13
H92 2 0.596162 0.435935 0.308412 11.00000 -1.20000
AFIX 0
C93 1 0.525973 0.452461 0.353735 11.00000 0.12025 0.10513 =
0.08722 0.00971 0.00348 -0.05487
AFIX 137
H93A 2 0.549729 0.472378 0.373229 11.00000 -1.50000
H93B 2 0.519060 0.400480 0.359448 11.00000 -1.50000
H93C 2 0.442080 0.485781 0.344789 11.00000 -1.50000
AFIX 0
C94 1 0.756059 0.389580 0.338494 11.00000 0.10281 0.05564 =
0.14171 0.00238 -0.01914 -0.01859
AFIX 137
H94A 2 0.818268 0.388310 0.321004 11.00000 -1.50000
H94B 2 0.739664 0.339442 0.342446 11.00000 -1.50000
H94C 2 0.792133 0.401616 0.358377 11.00000 -1.50000
AFIX 0
B2 3 0.589848 0.503506 0.245717 11.00000 0.02662 0.02738 =
0.05400 -0.00415 0.00269 -0.00758
F3 4 0.088513 0.999199 0.057742 11.00000 0.06150 0.03219 =
0.02311 -0.00046 0.00129 -0.02030
N5 5 0.097712 0.990669 0.114225 11.00000 0.03239 0.02225 =
0.02410 -0.00056 0.00098 -0.00856
N6 5 0.084879 0.878799 0.081273 11.00000 0.03463 0.02808 =
0.02134 -0.00368 0.00365 -0.01203
C95 1 0.119532 0.957894 0.147197 11.00000 0.02650 0.02467 =
0.02423 -0.00166 0.00455 -0.00590
C96 1 0.144768 1.000258 0.171128 11.00000 0.02935 0.02395 =
0.02639 -0.00213 0.00326 -0.00639
AFIX 43
H96 2 0.149145 1.050848 0.164843 11.00000 -1.20000
AFIX 0
C97 1 0.164167 0.972053 0.204187 11.00000 0.02699 0.02747 =
0.02576 -0.00306 0.00278 -0.00367
C98 1 0.155208 0.897691 0.213328 11.00000 0.03064 0.02824 =
0.02429 -0.00090 0.00369 -0.00625
AFIX 43
H98 2 0.165847 0.877000 0.235494 11.00000 -1.20000
AFIX 0
C99 1 0.130823 0.855265 0.189746 11.00000 0.03024 0.02664 =
0.02575 0.00028 0.00312 -0.00655
C100 1 0.114431 0.882896 0.156851 11.00000 0.02627 0.02535 =
0.02629 -0.00336 0.00555 -0.00627
C101 1 0.089382 0.823603 0.138452 11.00000 0.03084 0.02295 =
0.02656 -0.00299 0.00483 -0.00721
C102 1 0.073060 0.819155 0.105240 11.00000 0.02977 0.02419 =
0.02780 -0.00183 0.00439 -0.00846
C103 1 0.048180 0.753392 0.095692 11.00000 0.04085 0.02854 =
0.03098 -0.00710 0.00637 -0.01178
AFIX 43
H103 2 0.035445 0.750452 0.073187 11.00000 -1.20000
AFIX 0
C104 1 0.041176 0.691352 0.117965 11.00000 0.04366 0.02836 =
0.04043 -0.00470 0.00651 -0.01532
C105 1 0.061322 0.695601 0.150751 11.00000 0.04505 0.02487 =
0.03699 -0.00047 0.00502 -0.01269
AFIX 43
H105 2 0.058763 0.654139 0.166289 11.00000 -1.20000
AFIX 0
C106 1 0.085358 0.760949 0.160848 11.00000 0.03241 0.02614 =
0.03237 -0.00053 0.00364 -0.00996
C107 1 0.113407 0.774852 0.195107 11.00000 0.03949 0.02458 =
0.03132 0.00084 0.00465 -0.01123
C108 1 -0.000019 0.772979 0.217610 11.00000 0.05451 0.03614 =
0.03055 -0.00065 0.00872 -0.01901
AFIX 137
H10A 2 0.018149 0.787312 0.238930 11.00000 -1.50000
H10B 2 -0.010162 0.721151 0.220133 11.00000 -1.50000
H10C 2 -0.080453 0.809277 0.208133 11.00000 -1.50000
AFIX 0
C109 1 0.239505 0.716056 0.208834 11.00000 0.04922 0.02903 =
0.04446 0.00281 -0.00223 -0.00680
AFIX 137
H10D 2 0.311747 0.719407 0.194742 11.00000 -1.50000
H10E 2 0.229233 0.664349 0.209758 11.00000 -1.50000
H10F 2 0.258022 0.726884 0.230763 11.00000 -1.50000
AFIX 0
C110 1 0.193417 1.022754 0.228752 11.00000 0.03365 0.03009 =
0.02695 -0.00516 0.00160 -0.00701
C111 1 0.314392 1.047894 0.218744 11.00000 0.04536 0.05300 =
0.04010 -0.01450 0.00451 -0.02219
AFIX 137
H11A 2 0.298687 1.076809 0.197149 11.00000 -1.50000
H11B 2 0.389448 1.002499 0.218156 11.00000 -1.50000
H11C 2 0.332173 1.080402 0.234545 11.00000 -1.50000
AFIX 0
C112 1 0.076497 1.094353 0.229365 11.00000 0.04739 0.03250 =
0.03430 -0.00841 -0.00063 -0.00501
AFIX 137
H11D 2 0.092466 1.125621 0.245920 11.00000 -1.50000
H11E 2 -0.002095 1.078767 0.234553 11.00000 -1.50000
H11F 2 0.064490 1.124374 0.208012 11.00000 -1.50000
AFIX 0
C113 1 0.219051 0.981184 0.263222 11.00000 0.04427 0.03716 =
0.02999 -0.00466 -0.00313 -0.00744
AFIX 137
H11G 2 0.294078 0.935556 0.263256 11.00000 -1.50000
H11H 2 0.142146 0.965803 0.270385 11.00000 -1.50000
H11I 2 0.237316 1.015620 0.278060 11.00000 -1.50000
AFIX 0
C114 1 0.010498 0.622405 0.104855 11.00000 0.06148 0.03095 =
0.04766 -0.01018 0.00571 -0.02044
C115 1 0.012846 0.558591 0.132271 11.00000 0.10271 0.03864 =
0.06873 0.00021 -0.01086 -0.04120
AFIX 137
H11J 2 0.100017 0.540008 0.142542 11.00000 -1.50000
H11K 2 -0.009080 0.516182 0.123210 11.00000 -1.50000
H11L 2 -0.050903 0.578922 0.148528 11.00000 -1.50000
AFIX 0
C116 1 0.111815 0.589725 0.079713 11.00000 0.08792 0.04750 =
0.08557 -0.03587 0.02685 -0.03003
AFIX 137
H11M 2 0.109459 0.629562 0.061816 11.00000 -1.50000
H11N 2 0.091697 0.546154 0.071205 11.00000 -1.50000
H11O 2 0.198824 0.572643 0.090102 11.00000 -1.50000
AFIX 0
C117 1 -0.125073 0.648490 0.088579 11.00000 0.06931 0.04577 =
0.06980 -0.01124 -0.00579 -0.02845
AFIX 137
H11P 2 -0.189927 0.669088 0.104559 11.00000 -1.50000
H11Q 2 -0.144477 0.604726 0.080060 11.00000 -1.50000
H11R 2 -0.127740 0.688379 0.070684 11.00000 -1.50000
AFIX 0
C118 1 0.079125 1.073467 0.108852 11.00000 0.03775 0.02380 =
0.01945 -0.00075 -0.00141 -0.01095
C119 1 -0.044929 1.122165 0.112595 11.00000 0.04135 0.03028 =
0.02199 -0.00371 0.00158 -0.00924
C120 1 -0.061874 1.201493 0.107781 11.00000 0.04435 0.02897 =
0.03133 -0.00463 0.00210 -0.00282
AFIX 43
H120 2 -0.145179 1.235942 0.110679 11.00000 -1.20000
AFIX 0
C121 1 0.040063 1.230091 0.098947 11.00000 0.05692 0.02274 =
0.03290 -0.00240 0.00024 -0.01119
AFIX 43
H121 2 0.026616 1.283966 0.095739 11.00000 -1.20000
AFIX 0
C122 1 0.162250 1.180885 0.094693 11.00000 0.04931 0.02952 =
0.03244 -0.00358 0.00458 -0.01845
AFIX 43
H122 2 0.231739 1.201180 0.088125 11.00000 -1.20000
AFIX 0
C123 1 0.184195 1.101124 0.100025 11.00000 0.04205 0.02734 =
0.02609 -0.00272 0.00071 -0.01163
C124 1 0.321297 1.049496 0.096717 11.00000 0.03515 0.03147 =
0.04600 -0.00425 0.00575 -0.01368
AFIX 13
H124 2 0.319816 0.995255 0.102209 11.00000 -1.20000
AFIX 0
C125 1 0.367843 1.057161 0.061810 11.00000 0.04802 0.05440 =
0.04956 -0.01377 0.01085 -0.01075
AFIX 137
H12A 2 0.308275 1.043993 0.046989 11.00000 -1.50000
H12B 2 0.455642 1.022323 0.060385 11.00000 -1.50000
H12C 2 0.369382 1.110071 0.055730 11.00000 -1.50000
AFIX 0
C126 1 0.416680 1.065390 0.120205 11.00000 0.03680 0.05997 =
0.05109 -0.00525 0.00215 -0.01728
AFIX 137
H12D 2 0.423288 1.117486 0.114646 11.00000 -1.50000
H12E 2 0.502469 1.028407 0.118706 11.00000 -1.50000
H12F 2 0.385867 1.060538 0.142430 11.00000 -1.50000
AFIX 0
C127 1 -0.162253 1.093046 0.120570 11.00000 0.03863 0.03653 =
0.04333 -0.00607 0.00987 -0.00953
AFIX 13
H127 2 -0.134869 1.036127 0.120159 11.00000 -1.20000
AFIX 0
C128 1 -0.271796 1.127524 0.095369 11.00000 0.05203 0.10194 =
0.05457 0.00090 0.00112 -0.03838
AFIX 137
H12G 2 -0.341387 1.102964 0.099323 11.00000 -1.50000
H12H 2 -0.238231 1.119133 0.073570 11.00000 -1.50000
H12I 2 -0.306353 1.182691 0.096974 11.00000 -1.50000
AFIX 0
C129 1 -0.213122 1.110732 0.154385 11.00000 0.06365 0.09840 =
0.04267 -0.00021 0.02059 -0.02932
AFIX 137
H12J 2 -0.244238 1.166400 0.154986 11.00000 -1.50000
H12K 2 -0.142723 1.088711 0.170688 11.00000 -1.50000
H12L 2 -0.284964 1.088404 0.159124 11.00000 -1.50000
AFIX 0
C130 1 0.085712 0.859981 0.047844 11.00000 0.03886 0.02627 =
0.02437 -0.00404 0.00418 -0.01382
C131 1 0.202008 0.817705 0.035452 11.00000 0.04367 0.03144 =
0.02940 -0.00531 0.00885 -0.01350
C132 1 0.199455 0.796913 0.003998 11.00000 0.05142 0.03917 =
0.03208 -0.01011 0.01018 -0.01331
AFIX 43
H132 2 0.277757 0.768256 -0.004944 11.00000 -1.20000
AFIX 0
C133 1 0.085721 0.817141 -0.014279 11.00000 0.06074 0.04071 =
0.02666 -0.01142 0.00569 -0.01990
AFIX 43
H133 2 0.085805 0.802216 -0.035629 11.00000 -1.20000
AFIX 0
C134 1 -0.029524 0.859393 -0.001624 11.00000 0.04818 0.03725 =
0.03120 -0.00229 -0.00343 -0.01760
AFIX 43
H134 2 -0.107660 0.873247 -0.014493 11.00000 -1.20000
AFIX 0
C135 1 -0.032172 0.881738 0.029655 11.00000 0.04010 0.02912 =
0.02820 -0.00162 0.00296 -0.01455
C136 1 -0.159251 0.927735 0.042907 11.00000 0.03832 0.03653 =
0.03203 -0.00562 0.00074 -0.01082
AFIX 13
H136 2 -0.143001 0.935503 0.065941 11.00000 -1.20000
AFIX 0
C137 1 -0.263852 0.885602 0.042488 11.00000 0.04353 0.04693 =
0.05996 -0.00402 0.00486 -0.01774
AFIX 137
H13A 2 -0.339656 0.912691 0.054275 11.00000 -1.50000
H13B 2 -0.228743 0.833186 0.052974 11.00000 -1.50000
H13C 2 -0.290082 0.883972 0.019947 11.00000 -1.50000
AFIX 0
C138 1 -0.207181 1.006772 0.023220 11.00000 0.04739 0.03862 =
0.05680 -0.00244 0.00007 -0.00761
AFIX 137
H13D 2 -0.213966 1.000237 0.000119 11.00000 -1.50000
H13E 2 -0.145320 1.036131 0.026240 11.00000 -1.50000
H13F 2 -0.292840 1.034381 0.030738 11.00000 -1.50000
AFIX 0
C139 1 0.329225 0.795230 0.054863 11.00000 0.04139 0.04351 =
0.03660 -0.00566 0.00418 -0.00683
AFIX 13
H139 2 0.308677 0.806504 0.077760 11.00000 -1.20000
AFIX 0
C140 1 0.415741 0.843208 0.041790 11.00000 0.05016 0.06800 =
0.09764 0.01572 -0.01808 -0.02623
AFIX 137
H14D 2 0.498441 0.827309 0.054247 11.00000 -1.50000
H14E 2 0.372337 0.897423 0.043802 11.00000 -1.50000
H14F 2 0.432497 0.835976 0.018853 11.00000 -1.50000
AFIX 0
C141 1 0.400321 0.709883 0.055591 11.00000 0.06270 0.04742 =
0.08389 0.00267 -0.00669 -0.00350
AFIX 137
H14G 2 0.423237 0.697405 0.033442 11.00000 -1.50000
H14H 2 0.343556 0.679790 0.064599 11.00000 -1.50000
H14I 2 0.479796 0.697679 0.069198 11.00000 -1.50000
AFIX 0
B3 3 0.091309 0.954026 0.085624 11.00000 0.03152 0.02963 =
0.02347 -0.00074 0.00278 -0.01068
AFIX 66
C143 1 0.364522 0.326563 0.053736 11.00000 0.25489 0.10815 =
0.09847 -0.01143 0.05104 -0.07478
AFIX 43
H143 2 0.434982 0.328219 0.067265 11.00000 -1.20000
AFIX 65
C142 1 0.241221 0.376404 0.056967 11.00000 0.26671 0.08738 =
0.08909 -0.01515 0.03488 -0.05802
AFIX 43
H142 2 0.227409 0.412124 0.072704 11.00000 -1.20000
AFIX 65
C147 1 0.138127 0.373980 0.037172 11.00000 0.26626 0.12853 =
0.10926 -0.00186 0.03445 -0.05643
AFIX 43
H147 2 0.053856 0.408044 0.039380 11.00000 -1.20000
AFIX 65
C146 1 0.158334 0.321717 0.014146 11.00000 0.25780 0.13879 =
0.10855 -0.00597 0.03421 -0.08491
AFIX 43
H146 2 0.087874 0.320061 0.000617 11.00000 -1.20000
AFIX 65
C145 1 0.281635 0.271876 0.010915 11.00000 0.25191 0.11235 =
0.09145 -0.03008 0.04945 -0.09448
AFIX 43
H145 2 0.295445 0.236156 -0.004822 11.00000 -1.20000
AFIX 65
C144 1 0.384730 0.274298 0.030710 11.00000 0.24570 0.12037 =
0.09729 -0.01668 0.07104 -0.08028
AFIX 43
H144 2 0.469000 0.240234 0.028502 11.00000 -1.20000
AFIX 66
PART 1
C148 1 0.714936 0.373271 0.045151 31.00000 0.05780
AFIX 43
H148 2 0.722394 0.320903 0.051757 31.00000 -1.20000
AFIX 65
C153 1 0.765629 0.393802 0.015786 31.00000 0.08599
AFIX 43
H153 2 0.807733 0.355467 0.002322 31.00000 -1.20000
AFIX 65
C152 1 0.754716 0.470423 0.006121 31.00000 0.10894
AFIX 43
H152 2 0.789363 0.484456 -0.013948 31.00000 -1.20000
AFIX 65
C151 1 0.693111 0.526514 0.025821 31.00000 0.10400
AFIX 43
H151 2 0.685653 0.578881 0.019215 31.00000 -1.20000
AFIX 65
C150 1 0.642417 0.505983 0.055186 31.00000 0.09294
AFIX 43
H150 2 0.600313 0.544319 0.068650 31.00000 -1.20000
AFIX 65
C149 1 0.653329 0.429362 0.064852 31.00000 0.07859
AFIX 43
H149 2 0.618683 0.415330 0.084921 31.00000 -1.20000
AFIX 66
PART 2
C251 1 0.664643 0.523211 0.028165 -31.00000 0.16638
AFIX 43
H251 2 0.653112 0.574256 0.018652 -31.00000 -1.20000
AFIX 65
C250 1 0.565045 0.504609 0.045658 -31.00000 0.15147
AFIX 43
H250 2 0.485443 0.542942 0.048100 -31.00000 -1.20000
AFIX 65
C249 1 0.581915 0.429921 0.059577 -31.00000 0.15013
AFIX 43
H249 2 0.513844 0.417208 0.071532 -31.00000 -1.20000
AFIX 65
C248 1 0.698384 0.373834 0.056003 -31.00000 0.14563
AFIX 43
H248 2 0.709913 0.322789 0.065517 -31.00000 -1.20000
AFIX 65
C253 1 0.797983 0.392435 0.038511 -31.00000 0.15973
AFIX 43
H253 2 0.877584 0.354102 0.036068 -31.00000 -1.20000
AFIX 65
C252 1 0.781114 0.467122 0.024591 -31.00000 0.17497
AFIX 43
H252 2 0.849185 0.479835 0.012636 -31.00000 -1.20000
AFIX 66
PART 0
C154 1 0.323597 0.476209 0.508228 11.00000 0.16214
AFIX 43
H154 2 0.306933 0.495376 0.485965 11.00000 -1.20000
AFIX 65
C159 1 0.270468 0.522710 0.532318 11.00000 0.12996
AFIX 43
H159 2 0.217493 0.573658 0.526518 11.00000 -1.20000
AFIX 65
C158 1 0.294850 0.494665 0.564893 11.00000 0.14109
AFIX 43
H158 2 0.258538 0.526446 0.581356 11.00000 -1.20000
AFIX 65
C157 1 0.372360 0.420119 0.573378 11.00000 0.12862
AFIX 43
H157 2 0.389023 0.400952 0.595642 11.00000 -1.20000
AFIX 65
C156 1 0.425489 0.373618 0.549289 11.00000 0.11982
AFIX 43
H156 2 0.478464 0.322669 0.555089 11.00000 -1.20000
AFIX 65
C155 1 0.401109 0.401662 0.516714 11.00000 0.15213
AFIX 43
H155 2 0.437420 0.369880 0.500251 11.00000 -1.20000
AFIX 66
PART 1
C160 1 0.070569 0.358339 0.526311 41.00000 0.09247
AFIX 43
H160 2 0.146095 0.375005 0.522574 41.00000 -1.20000
AFIX 65
C165 1 -0.020079 0.392152 0.548453 41.00000 0.10412
AFIX 43
H165 2 -0.006506 0.431928 0.559850 41.00000 -1.20000
AFIX 65
C164 1 -0.130585 0.367766 0.553921 41.00000 0.10072
AFIX 43
H164 2 -0.192538 0.390876 0.569054 41.00000 -1.20000
AFIX 65
C163 1 -0.150445 0.309568 0.537245 41.00000 0.11203
AFIX 43
H163 2 -0.225971 0.292902 0.540982 41.00000 -1.20000
AFIX 65
C162 1 -0.059798 0.275754 0.515102 41.00000 0.09202
AFIX 43
H162 2 -0.073371 0.235978 0.503706 41.00000 -1.20000
AFIX 65
C161 1 0.050709 0.300139 0.509635 41.00000 0.08376
AFIX 43
H161 2 0.112662 0.277029 0.494501 41.00000 -1.20000
AFIX 66
PART 2
C265 1 0.010768 0.377724 0.541771 -41.00000 0.15330
AFIX 43
H265 2 0.060724 0.411530 0.545574 -41.00000 -1.20000
AFIX 65
C264 1 -0.098572 0.378249 0.559998 -41.00000 0.14462
AFIX 43
H264 2 -0.123346 0.412414 0.576259 -41.00000 -1.20000
AFIX 65
C263 1 -0.171665 0.328787 0.554434 -41.00000 0.14685
AFIX 43
H263 2 -0.246395 0.329146 0.566892 -41.00000 -1.20000
AFIX 65
C262 1 -0.135418 0.278799 0.530642 -41.00000 0.14382
AFIX 43
H262 2 -0.185374 0.244993 0.526839 -41.00000 -1.20000
AFIX 65
C261 1 -0.026078 0.278273 0.512414 -41.00000 0.14018
AFIX 43
H261 2 -0.001305 0.244108 0.496154 -41.00000 -1.20000
AFIX 65
C260 1 0.047016 0.327735 0.517979 -41.00000 0.14245
AFIX 43
H260 2 0.121746 0.327376 0.505521 -41.00000 -1.20000
AFIX 66
PART 0
C169 1 0.717256 0.841424 0.132816 11.00000 0.04899 0.07427 =
0.06044 -0.00861 0.01833 -0.00728
AFIX 43
H169 2 0.796070 0.827581 0.121355 11.00000 -1.20000
AFIX 65
C170 1 0.611268 0.817996 0.123582 11.00000 0.06469 0.06642 =
0.04804 -0.02112 0.00969 -0.00896
AFIX 43
H170 2 0.617642 0.788141 0.105809 11.00000 -1.20000
AFIX 65
C171 1 0.495952 0.838251 0.140353 11.00000 0.05113 0.04239 =
0.05406 -0.00243 -0.00241 -0.00867
AFIX 43
H171 2 0.423513 0.822239 0.134041 11.00000 -1.20000
AFIX 65
C166 1 0.486624 0.881933 0.166357 11.00000 0.04548 0.05652 =
0.05092 -0.00569 0.00556 0.00300
AFIX 43
H166 2 0.407810 0.895777 0.177819 11.00000 -1.20000
AFIX 65
C167 1 0.592611 0.905362 0.175592 11.00000 0.05559 0.06565 =
0.05127 -0.01894 -0.00780 0.00184
AFIX 43
H167 2 0.586235 0.935217 0.193365 11.00000 -1.20000
AFIX 65
C168 1 0.707928 0.885107 0.158822 11.00000 0.04931 0.05569 =
0.05846 0.00116 -0.00643 -0.00582
AFIX 43
H168 2 0.780366 0.901119 0.165133 11.00000 -1.20000
AFIX 66
C172 1 0.835314 0.175837 0.361012 11.00000 0.06714 0.05822 =
0.06276 -0.00595 0.00378 -0.01736
AFIX 43
H172 2 0.748004 0.192317 0.367892 11.00000 -1.20000
AFIX 65
C177 1 0.934424 0.191142 0.378318 11.00000 0.09549 0.08622 =
0.06180 -0.02761 -0.00509 -0.02264
AFIX 43
H177 2 0.914852 0.218083 0.397026 11.00000 -1.20000
AFIX 65
C176 1 1.062173 0.167029 0.368252 11.00000 0.07664 0.08565 =
0.07049 -0.00662 -0.01350 -0.03402
AFIX 43
H176 2 1.129910 0.177490 0.380080 11.00000 -1.20000
AFIX 65
C175 1 1.090811 0.127611 0.340880 11.00000 0.07385 0.07681 =
0.07626 -0.00769 0.02265 -0.03535
AFIX 43
H175 2 1.178121 0.111131 0.334000 11.00000 -1.20000
AFIX 65
C174 1 0.991702 0.112305 0.323573 11.00000 0.10104 0.09757 =
0.05785 -0.03057 0.02272 -0.05808
AFIX 43
H174 2 1.011276 0.085364 0.304865 11.00000 -1.20000
AFIX 65
C173 1 0.863953 0.136418 0.333639 11.00000 0.08115 0.07469 =
0.05196 -0.00751 -0.00270 -0.04498
AFIX 43
H173 2 0.796217 0.125957 0.321811 11.00000 -1.20000
AFIX 0
HKLF 5
REM p1_twin1_hklf4_a.res in P-1
REM wR2 = 0.2342, GooF = S = 1.025, Restrained GooF = 1.042 for all data
REM R1 = 0.0776 for 36375 Fo > 4sig(Fo) and 0.0837 for all 40643 data
REM 1646 parameters refined using 151 restraints
END
WGHT 0.1552 3.1731
REM Highest difference peak 0.649, deepest hole -0.713, 1-sigma level 0.064
Q1 1 0.5830 0.5132 0.0206 11.00000 0.05 0.65
Q2 1 0.3205 0.3944 0.5216 11.00000 0.05 0.62
Q3 1 0.1882 0.3608 0.1414 11.00000 0.05 0.50
Q4 1 0.4893 0.4373 0.5224 11.00000 0.05 0.46
Q5 1 -0.1738 0.2635 0.5416 11.00000 0.05 0.43
Q6 1 0.5034 0.4739 0.5376 11.00000 0.05 0.43
Q7 1 -0.1557 0.4222 0.5227 11.00000 0.05 0.42
Q8 1 0.4109 0.2742 0.1576 11.00000 0.05 0.40
Q9 1 0.0811 0.6421 0.3608 11.00000 0.05 0.38
Q10 1 0.5833 0.4453 0.0240 11.00000 0.05 0.38
Q11 1 0.3667 0.5053 0.5578 11.00000 0.05 0.37
Q12 1 0.0015 0.2991 0.5179 11.00000 0.05 0.36
Q13 1 -0.0772 0.2589 0.5216 11.00000 0.05 0.35
Q14 1 0.7615 0.3788 0.0398 11.00000 0.05 0.35
Q15 1 0.4846 0.3856 0.5625 11.00000 0.05 0.34
Q16 1 0.2608 0.4008 0.0315 11.00000 0.05 0.33
Q17 1 0.6475 0.3830 0.0432 11.00000 0.05 0.32
Q18 1 0.1679 0.4208 0.0172 11.00000 0.05 0.31
Q19 1 0.2716 0.6955 0.3598 11.00000 0.05 0.31
Q20 1 0.2521 0.4649 0.5569 11.00000 0.05 0.30
Q21 1 0.5811 0.8202 0.1392 11.00000 0.05 0.30
Q22 1 0.2356 0.4603 0.5226 11.00000 0.05 0.30
Q23 1 0.2578 0.6375 0.2973 11.00000 0.05 0.30
Q24 1 0.4656 0.4337 0.5618 11.00000 0.05 0.29
Q25 1 0.8252 0.3856 0.0204 11.00000 0.05 0.29
;
_shelx_res_checksum 92518
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.139
_oxdiff_exptl_absorpt_empirical_full_min 0.491
_oxdiff_twin_integration_method simultaneous
_oxdiff_twin_items 2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.59461(18) 0.00278(8) 0.44278(4) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.5948(2) 0.01363(11) 0.38608(5) 0.0279(4) Uani 1 1 d . . . . .
N2 N 0.4763(2) 0.12443(11) 0.42004(5) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.5841(3) 0.04736(13) 0.35340(6) 0.0267(5) Uani 1 1 d . . . . .
C2 C 0.6498(2) 0.00550(13) 0.32903(7) 0.0282(5) Uani 1 1 d . . . . .
H2 H 0.703372 -0.045276 0.334928 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6404(3) 0.03515(13) 0.29602(7) 0.0286(5) Uani 1 1 d . . . . .
C4 C 0.5607(3) 0.10908(14) 0.28749(7) 0.0310(5) Uani 1 1 d . . . . .
H4 H 0.551011 0.130389 0.265403 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4954(3) 0.15139(13) 0.31151(7) 0.0319(6) Uani 1 1 d . . . . .
C6 C 0.5076(2) 0.12258(13) 0.34434(6) 0.0273(5) Uani 1 1 d . . . . .
C7 C 0.4266(3) 0.18204(13) 0.36330(7) 0.0302(5) Uani 1 1 d . . . . .
C8 C 0.4092(3) 0.18472(13) 0.39660(7) 0.0296(5) Uani 1 1 d . . . . .
C9 C 0.3225(3) 0.25072(15) 0.40672(7) 0.0352(6) Uani 1 1 d . . . . .
H9 H 0.306284 0.252317 0.429272 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2585(3) 0.31445(15) 0.38528(8) 0.0401(7) Uani 1 1 d . . . . .
C11 C 0.2810(3) 0.31120(15) 0.35232(7) 0.0394(7) Uani 1 1 d . . . . .
H11 H 0.239596 0.353688 0.337124 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3645(3) 0.24550(14) 0.34165(7) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.4031(3) 0.23248(14) 0.30700(7) 0.0361(6) Uani 1 1 d . . . . .
C14 C 0.2864(3) 0.23633(17) 0.28483(8) 0.0454(7) Uani 1 1 d . . . . .
H14A H 0.227170 0.288527 0.282717 0.068 Uiso 1 1 calc R U . . .
H14B H 0.240285 0.200443 0.294282 0.068 Uiso 1 1 calc R U . . .
H14C H 0.317189 0.222473 0.263323 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4735(4) 0.29018(15) 0.29292(8) 0.0460(8) Uani 1 1 d . . . . .
H15A H 0.551790 0.284662 0.306232 0.069 Uiso 1 1 calc R U . . .
H15B H 0.415359 0.342365 0.292942 0.069 Uiso 1 1 calc R U . . .
H15C H 0.498205 0.280408 0.270587 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7177(3) -0.01562(14) 0.27114(7) 0.0323(6) Uani 1 1 d . . . . .
C17 C 0.8625(3) -0.04092(19) 0.28055(8) 0.0467(7) Uani 1 1 d . . . . .
H17A H 0.892770 0.004387 0.282063 0.070 Uiso 1 1 calc R U . . .
H17B H 0.911460 -0.071218 0.263993 0.070 Uiso 1 1 calc R U . . .
H17C H 0.876096 -0.072162 0.301624 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6685(4) -0.08674(15) 0.27036(8) 0.0422(7) Uani 1 1 d . . . . .
H18A H 0.715000 -0.118259 0.253858 0.063 Uiso 1 1 calc R U . . .
H18B H 0.574907 -0.070435 0.265006 0.063 Uiso 1 1 calc R U . . .
H18C H 0.684172 -0.116785 0.291711 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7025(3) 0.02595(15) 0.23675(7) 0.0397(7) Uani 1 1 d . . . . .
H19A H 0.734850 0.070995 0.236547 0.060 Uiso 1 1 calc R U . . .
H19B H 0.610361 0.042272 0.229929 0.060 Uiso 1 1 calc R U . . .
H19C H 0.752649 -0.008772 0.221747 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1670(4) 0.38437(17) 0.39904(8) 0.0504(8) Uani 1 1 d . . . . .
C21 C 0.1058(6) 0.4486(2) 0.37295(11) 0.0811(16) Uani 1 1 d . . . . .
H21A H 0.174452 0.462918 0.360360 0.122 Uiso 1 1 calc R U . . .
H21B H 0.053448 0.493112 0.383095 0.122 Uiso 1 1 calc R U . . .
H21C H 0.049959 0.431550 0.358479 0.122 Uiso 1 1 calc R U . . .
C22 C 0.2422(6) 0.4140(2) 0.42335(13) 0.0839(17) Uani 1 1 d . . . . .
H22A H 0.288242 0.371532 0.439290 0.126 Uiso 1 1 calc R U . . .
H22B H 0.181503 0.453540 0.434571 0.126 Uiso 1 1 calc R U . . .
H22C H 0.305419 0.435895 0.411852 0.126 Uiso 1 1 calc R U . . .
C23 C 0.0564(6) 0.3601(3) 0.41675(14) 0.0856(16) Uani 1 1 d . . . . .
H23A H 0.007626 0.340509 0.401361 0.128 Uiso 1 1 calc R U . . .
H23B H -0.002230 0.404435 0.425733 0.128 Uiso 1 1 calc R U . . .
H23C H 0.093423 0.319821 0.434422 0.128 Uiso 1 1 calc R U . . .
C24 C 0.6558(3) -0.06896(13) 0.39091(6) 0.0295(5) Uani 1 1 d . . . . .
C25 C 0.7876(3) -0.09694(14) 0.39959(7) 0.0343(6) Uani 1 1 d . . . . .
C26 C 0.8419(3) -0.17688(15) 0.40422(8) 0.0415(7) Uani 1 1 d . . . . .
H26 H 0.931213 -0.197683 0.410521 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7680(4) -0.22546(14) 0.39980(8) 0.0438(7) Uani 1 1 d . . . . .
H27 H 0.806609 -0.279348 0.403184 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6393(3) -0.19705(15) 0.39057(8) 0.0403(7) Uani 1 1 d . . . . .
H28 H 0.590427 -0.231424 0.386801 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5788(3) -0.11784(14) 0.38659(7) 0.0330(6) Uani 1 1 d . . . . .
C30 C 0.4342(3) -0.08840(16) 0.37834(9) 0.0446(7) Uani 1 1 d . . . . .
H30 H 0.406750 -0.031726 0.379519 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4028(5) -0.1025(3) 0.34431(11) 0.0735(13) Uani 1 1 d . . . . .
H31A H 0.452598 -0.078937 0.328680 0.110 Uiso 1 1 calc R U . . .
H31B H 0.309487 -0.079782 0.339492 0.110 Uiso 1 1 calc R U . . .
H31C H 0.426087 -0.157775 0.342694 0.110 Uiso 1 1 calc R U . . .
C32 C 0.3555(4) -0.1242(3) 0.40329(11) 0.0644(10) Uani 1 1 d . . . . .
H32A H 0.379120 -0.179719 0.402279 0.097 Uiso 1 1 calc R U . . .
H32B H 0.262268 -0.101858 0.398261 0.097 Uiso 1 1 calc R U . . .
H32C H 0.375244 -0.113666 0.425187 0.097 Uiso 1 1 calc R U . . .
C33 C 0.8732(3) -0.04507(16) 0.40353(8) 0.0409(7) Uani 1 1 d . . . . .
H33 H 0.817175 0.009166 0.399622 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9811(4) -0.0562(2) 0.37843(10) 0.0562(9) Uani 1 1 d . . . . .
H34A H 1.036083 -0.109506 0.381268 0.084 Uiso 1 1 calc R U . . .
H34B H 1.034322 -0.021805 0.381550 0.084 Uiso 1 1 calc R U . . .
H34C H 0.941732 -0.044550 0.356463 0.084 Uiso 1 1 calc R U . . .
C35 C 0.9333(4) -0.0567(2) 0.43786(10) 0.0583(9) Uani 1 1 d . . . . .
H35A H 0.864113 -0.050046 0.453772 0.087 Uiso 1 1 calc R U . . .
H35B H 0.981124 -0.018939 0.439942 0.087 Uiso 1 1 calc R U . . .
H35C H 0.993240 -0.108515 0.441855 0.087 Uiso 1 1 calc R U . . .
C36 C 0.4589(3) 0.14143(13) 0.45360(7) 0.0312(5) Uani 1 1 d . . . . .
C37 C 0.5364(3) 0.18216(14) 0.46650(7) 0.0356(6) Uani 1 1 d . . . . .
C38 C 0.5118(3) 0.20216(16) 0.49818(8) 0.0419(7) Uani 1 1 d . . . . .
H38 H 0.562850 0.229705 0.507590 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4152(3) 0.18274(16) 0.51595(8) 0.0435(7) Uani 1 1 d . . . . .
H39 H 0.399476 0.197711 0.537275 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3412(3) 0.14188(15) 0.50313(7) 0.0392(6) Uani 1 1 d . . . . .
H40 H 0.276122 0.127853 0.515853 0.047 Uiso 1 1 calc R U . . .
C41 C 0.3609(3) 0.12070(14) 0.47148(7) 0.0324(6) Uani 1 1 d . . . . .
C42 C 0.2766(3) 0.07667(15) 0.45774(8) 0.0384(6) Uani 1 1 d . . . . .
H42 H 0.300387 0.069550 0.434631 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1308(3) 0.1199(2) 0.45841(11) 0.0556(9) Uani 1 1 d . . . . .
H43A H 0.104365 0.124111 0.481013 0.083 Uiso 1 1 calc R U . . .
H43B H 0.080019 0.091704 0.447789 0.083 Uiso 1 1 calc R U . . .
H43C H 0.115055 0.171264 0.446868 0.083 Uiso 1 1 calc R U . . .
C44 C 0.3012(4) -0.00294(17) 0.47689(10) 0.0519(8) Uani 1 1 d . . . . .
H44A H 0.393891 -0.030782 0.476464 0.078 Uiso 1 1 calc R U . . .
H44B H 0.249739 -0.031749 0.466958 0.078 Uiso 1 1 calc R U . . .
H44C H 0.275529 0.002996 0.499462 0.078 Uiso 1 1 calc R U . . .
C45 C 0.6440(3) 0.20354(17) 0.44743(9) 0.0445(7) Uani 1 1 d . . . . .
H45 H 0.637838 0.189807 0.424806 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6326(5) 0.2888(2) 0.44506(14) 0.0740(13) Uani 1 1 d . . . . .
H46A H 0.548901 0.318079 0.434582 0.111 Uiso 1 1 calc R U . . .
H46B H 0.703728 0.298999 0.432145 0.111 Uiso 1 1 calc R U . . .
H46C H 0.637826 0.304165 0.466927 0.111 Uiso 1 1 calc R U . . .
C47 C 0.7761(4) 0.1572(3) 0.46165(16) 0.0847(17) Uani 1 1 d . . . . .
H47A H 0.788786 0.173109 0.483037 0.127 Uiso 1 1 calc R U . . .
H47B H 0.844236 0.165784 0.447173 0.127 Uiso 1 1 calc R U . . .
H47C H 0.780995 0.102575 0.463960 0.127 Uiso 1 1 calc R U . . .
B1 B 0.5534(3) 0.04891(15) 0.41505(7) 0.0286(6) Uani 1 1 d . . . . .
F2 F 0.71445(17) 0.50370(10) 0.24349(6) 0.0503(5) Uani 1 1 d . . . . .
N3 N 0.5504(2) 0.45904(11) 0.22359(6) 0.0318(5) Uani 1 1 d . . . . .
N4 N 0.5193(2) 0.54754(11) 0.27009(7) 0.0344(5) Uani 1 1 d . . . . .
C48 C 0.4322(2) 0.43905(12) 0.22203(7) 0.0282(5) Uani 1 1 d . . . . .
C49 C 0.4205(3) 0.38438(13) 0.20193(7) 0.0321(6) Uani 1 1 d . . . . .
H49 H 0.493841 0.360216 0.189970 0.039 Uiso 1 1 calc R U . . .
C50 C 0.3062(3) 0.36355(14) 0.19858(7) 0.0341(6) Uani 1 1 d . . . . .
C51 C 0.1970(3) 0.40047(13) 0.21550(7) 0.0301(5) Uani 1 1 d . . . . .
H51 H 0.117125 0.388378 0.213286 0.036 Uiso 1 1 calc R U . . .
C52 C 0.2071(2) 0.45479(13) 0.23549(7) 0.0284(5) Uani 1 1 d . . . . .
C53 C 0.3229(2) 0.47382(12) 0.23955(7) 0.0263(5) Uani 1 1 d . . . . .
C54 C 0.3004(3) 0.53229(12) 0.26243(7) 0.0297(6) Uani 1 1 d . . . . .
C55 C 0.3848(3) 0.56735(13) 0.27660(8) 0.0331(6) Uani 1 1 d . . . . .
C56 C 0.3318(3) 0.62190(15) 0.29775(9) 0.0408(7) Uani 1 1 d . . . . .
H56 H 0.387407 0.646852 0.307044 0.049 Uiso 1 1 calc R U . . .
C57 C 0.2004(3) 0.64185(16) 0.30602(9) 0.0453(7) Uani 1 1 d . . . . .
C58 C 0.1194(3) 0.60566(14) 0.29211(9) 0.0399(7) Uani 1 1 d . . . . .
H58 H 0.029734 0.617850 0.297184 0.048 Uiso 1 1 calc R U . . .
C59 C 0.1705(3) 0.55149(13) 0.27071(7) 0.0314(6) Uani 1 1 d . . . . .
C60 C 0.0989(2) 0.50361(13) 0.25470(7) 0.0292(6) Uani 1 1 d . . . . .
C61 C 0.0434(3) 0.45542(14) 0.28013(8) 0.0369(6) Uani 1 1 d . . . . .
H61A H 0.005366 0.421316 0.269232 0.055 Uiso 1 1 calc R U . . .
H61B H -0.024056 0.489385 0.292153 0.055 Uiso 1 1 calc R U . . .
H61C H 0.113321 0.424709 0.295260 0.055 Uiso 1 1 calc R U . . .
C62 C -0.0113(3) 0.55313(15) 0.23192(8) 0.0418(7) Uani 1 1 d . . . . .
H62A H 0.023875 0.583501 0.215385 0.063 Uiso 1 1 calc R U . . .
H62B H -0.076000 0.587575 0.244438 0.063 Uiso 1 1 calc R U . . .
H62C H -0.052677 0.520126 0.221303 0.063 Uiso 1 1 calc R U . . .
C63 C 0.3018(3) 0.30442(17) 0.17502(9) 0.0434(7) Uani 1 1 d . . . . .
C64 C 0.3079(7) 0.3369(3) 0.14110(12) 0.0846(16) Uani 1 1 d . . . . .
H64A H 0.230596 0.380478 0.135738 0.127 Uiso 1 1 calc R U . . .
H64B H 0.310899 0.297552 0.126450 0.127 Uiso 1 1 calc R U . . .
H64C H 0.386286 0.354153 0.138604 0.127 Uiso 1 1 calc R U . . .
C65 C 0.1838(5) 0.2741(3) 0.17998(13) 0.0714(12) Uani 1 1 d . . . . .
H65A H 0.183202 0.252631 0.202649 0.107 Uiso 1 1 calc R U . . .
H65B H 0.188305 0.234142 0.165577 0.107 Uiso 1 1 calc R U . . .
H65C H 0.103993 0.316200 0.174919 0.107 Uiso 1 1 calc R U . . .
C66 C 0.4189(4) 0.2308(2) 0.18304(12) 0.0637(10) Uani 1 1 d . . . . .
H66A H 0.500797 0.243158 0.178541 0.096 Uiso 1 1 calc R U . . .
H66B H 0.411212 0.191101 0.169548 0.096 Uiso 1 1 calc R U . . .
H66C H 0.418043 0.211899 0.206053 0.096 Uiso 1 1 calc R U . . .
C67 C 0.1513(4) 0.7011(2) 0.33018(10) 0.0650(10) Uani 1 1 d D U . . .
C68 C 0.2338(9) 0.6813(4) 0.36044(15) 0.102(3) Uani 0.584(8) 1 d D U P A 1
H68A H 0.232727 0.630652 0.370554 0.153 Uiso 0.584(8) 1 calc R U P A 1
H68B H 0.199791 0.719694 0.375573 0.153 Uiso 0.584(8) 1 calc R U P A 1
H68C H 0.323411 0.680342 0.355137 0.153 Uiso 0.584(8) 1 calc R U P A 1
C68A C 0.2491(10) 0.7357(7) 0.3443(3) 0.100(4) Uani 0.416(8) 1 d D U P A 2
H68D H 0.319084 0.694896 0.355893 0.151 Uiso 0.416(8) 1 calc R U P A 2
H68E H 0.205679 0.772265 0.359392 0.151 Uiso 0.416(8) 1 calc R U P A 2
H68F H 0.285968 0.762313 0.326654 0.151 Uiso 0.416(8) 1 calc R U P A 2
C69 C 0.1721(6) 0.7813(3) 0.31288(15) 0.0564(17) Uani 0.584(8) 1 d D U P A 1
H69A H 0.264984 0.774316 0.309205 0.085 Uiso 0.584(8) 1 calc R U P A 1
H69B H 0.140079 0.822116 0.327080 0.085 Uiso 0.584(8) 1 calc R U P A 1
H69C H 0.123746 0.795512 0.292023 0.085 Uiso 0.584(8) 1 calc R U P A 1
C69A C 0.1108(11) 0.6537(5) 0.3614(2) 0.090(4) Uani 0.416(8) 1 d D U P A 2
H69D H 0.038125 0.634751 0.355415 0.135 Uiso 0.416(8) 1 calc R U P A 2
H69E H 0.084223 0.687308 0.378768 0.135 Uiso 0.416(8) 1 calc R U P A 2
H69F H 0.185318 0.610221 0.369141 0.135 Uiso 0.416(8) 1 calc R U P A 2
C70 C 0.0092(6) 0.7172(4) 0.3356(2) 0.103(3) Uani 0.584(8) 1 d D U P A 1
H70A H -0.037716 0.726389 0.314615 0.154 Uiso 0.584(8) 1 calc R U P A 1
H70B H -0.020712 0.762616 0.347397 0.154 Uiso 0.584(8) 1 calc R U P A 1
H70C H -0.007479 0.673032 0.348440 0.154 Uiso 0.584(8) 1 calc R U P A 1
C70A C 0.0246(9) 0.7591(5) 0.3186(3) 0.079(3) Uani 0.416(8) 1 d D U P A 2
H70D H -0.042789 0.732960 0.316749 0.119 Uiso 0.416(8) 1 calc R U P A 2
H70E H 0.036268 0.784643 0.297261 0.119 Uiso 0.416(8) 1 calc R U P A 2
H70F H -0.001778 0.797253 0.334152 0.119 Uiso 0.416(8) 1 calc R U P A 2
C71 C 0.6411(3) 0.43367(14) 0.19813(9) 0.0380(7) Uani 1 1 d . . . . .
C72 C 0.6302(3) 0.48080(16) 0.16906(10) 0.0488(8) Uani 1 1 d . . . . .
C73 C 0.7167(4) 0.4550(2) 0.14424(12) 0.0641(11) Uani 1 1 d . . . . .
H73 H 0.710742 0.486113 0.124150 0.077 Uiso 1 1 calc R U . . .
C74 C 0.8102(4) 0.3850(2) 0.14882(12) 0.0640(11) Uani 1 1 d . . . . .
H74 H 0.868175 0.367996 0.131915 0.077 Uiso 1 1 calc R U . . .
C75 C 0.8196(3) 0.33975(16) 0.17783(11) 0.0531(9) Uani 1 1 d . . . . .
H75 H 0.884566 0.291677 0.180658 0.064 Uiso 1 1 calc R U . . .
C76 C 0.7363(3) 0.36244(14) 0.20328(9) 0.0397(7) Uani 1 1 d . . . . .
C77 C 0.7493(3) 0.31228(15) 0.23531(9) 0.0444(7) Uani 1 1 d . . . . .
H77 H 0.677072 0.337052 0.249501 0.053 Uiso 1 1 calc R U . . .
C78 C 0.7411(3) 0.23170(15) 0.23118(9) 0.0456(7) Uani 1 1 d . . . . .
H78A H 0.656225 0.235019 0.221402 0.068 Uiso 1 1 calc R U . . .
H78B H 0.751500 0.201536 0.252486 0.068 Uiso 1 1 calc R U . . .
H78C H 0.810427 0.206853 0.217020 0.068 Uiso 1 1 calc R U . . .
C79 C 0.8792(5) 0.3060(2) 0.25240(17) 0.0864(18) Uani 1 1 d . . . . .
H79A H 0.878667 0.283759 0.274959 0.130 Uiso 1 1 calc R U . . .
H79B H 0.891495 0.357092 0.252102 0.130 Uiso 1 1 calc R U . . .
H79C H 0.950538 0.272992 0.241060 0.130 Uiso 1 1 calc R U . . .
C80 C 0.5248(4) 0.55723(18) 0.16296(11) 0.0627(11) Uani 1 1 d . . . . .
H80 H 0.486301 0.570239 0.184431 0.075 Uiso 1 1 calc R U . . .
C81 C 0.5794(6) 0.6217(2) 0.14983(14) 0.0820(15) Uani 1 1 d . . . . .
H81A H 0.652944 0.622251 0.163757 0.123 Uiso 1 1 calc R U . . .
H81B H 0.511529 0.670782 0.149576 0.123 Uiso 1 1 calc R U . . .
H81C H 0.609060 0.613894 0.127675 0.123 Uiso 1 1 calc R U . . .
C82 C 0.4157(5) 0.5525(3) 0.14098(17) 0.0899(18) Uani 1 1 d . . . . .
H82A H 0.450570 0.537801 0.119907 0.135 Uiso 1 1 calc R U . . .
H82B H 0.350084 0.602647 0.137825 0.135 Uiso 1 1 calc R U . . .
H82C H 0.375614 0.514157 0.150945 0.135 Uiso 1 1 calc R U . . .
C83 C 0.5992(3) 0.57522(15) 0.29149(9) 0.0414(7) Uani 1 1 d . . . . .
C84 C 0.6507(3) 0.52897(18) 0.31998(10) 0.0496(8) Uani 1 1 d . . . . .
C85 C 0.7236(4) 0.5578(2) 0.34076(12) 0.0641(10) Uani 1 1 d . . . . .
H85 H 0.759989 0.528070 0.360459 0.077 Uiso 1 1 calc R U . . .
C86 C 0.7435(4) 0.6288(2) 0.33309(13) 0.0677(11) Uani 1 1 d . . . . .
H86 H 0.793166 0.647376 0.347583 0.081 Uiso 1 1 calc R U . . .
C87 C 0.6930(4) 0.67242(19) 0.30509(13) 0.0661(12) Uani 1 1 d . . . . .
H87 H 0.707944 0.721045 0.300234 0.079 Uiso 1 1 calc R U . . .
C88 C 0.6193(3) 0.64697(16) 0.28328(11) 0.0523(9) Uani 1 1 d . . . . .
C89 C 0.5649(3) 0.69650(16) 0.25213(12) 0.0577(10) Uani 1 1 d . . . . .
H89 H 0.509630 0.670407 0.240945 0.069 Uiso 1 1 calc R U . . .
C90 C 0.6718(4) 0.7063(2) 0.22870(14) 0.0734(13) Uani 1 1 d . . . . .
H90A H 0.631825 0.739968 0.209255 0.110 Uiso 1 1 calc R U . . .
H90B H 0.721088 0.656138 0.222413 0.110 Uiso 1 1 calc R U . . .
H90C H 0.730724 0.729144 0.239476 0.110 Uiso 1 1 calc R U . . .
C91 C 0.4781(4) 0.77578(17) 0.25863(14) 0.0701(13) Uani 1 1 d . . . . .
H91A H 0.405556 0.769866 0.272118 0.105 Uiso 1 1 calc R U . . .
H91B H 0.443793 0.805733 0.237927 0.105 Uiso 1 1 calc R U . . .
H91C H 0.529341 0.802414 0.270001 0.105 Uiso 1 1 calc R U . . .
C92 C 0.6293(4) 0.4505(2) 0.32868(10) 0.0597(10) Uani 1 1 d . . . . .
H92 H 0.596162 0.435935 0.308412 0.072 Uiso 1 1 calc R U . . .
C93 C 0.5260(8) 0.4525(4) 0.35373(16) 0.1009(19) Uani 1 1 d . . . . .
H93A H 0.549729 0.472378 0.373229 0.151 Uiso 1 1 calc R U . . .
H93B H 0.519060 0.400480 0.359448 0.151 Uiso 1 1 calc R U . . .
H93C H 0.442080 0.485781 0.344789 0.151 Uiso 1 1 calc R U . . .
C94 C 0.7561(7) 0.3896(3) 0.33849(19) 0.102(2) Uani 1 1 d . . . . .
H94A H 0.818268 0.388310 0.321004 0.153 Uiso 1 1 calc R U . . .
H94B H 0.739664 0.339442 0.342446 0.153 Uiso 1 1 calc R U . . .
H94C H 0.792133 0.401616 0.358377 0.153 Uiso 1 1 calc R U . . .
B2 B 0.5898(3) 0.50351(16) 0.24572(10) 0.0360(7) Uani 1 1 d . . . . .
F3 F 0.08851(18) 0.99920(8) 0.05774(4) 0.0377(4) Uani 1 1 d . . . . .
N5 N 0.0977(2) 0.99067(10) 0.11423(5) 0.0262(4) Uani 1 1 d . . . . .
N6 N 0.0849(2) 0.87880(11) 0.08127(5) 0.0273(4) Uani 1 1 d . . . . .
C95 C 0.1195(2) 0.95789(12) 0.14720(6) 0.0255(5) Uani 1 1 d . . . . .
C96 C 0.1448(2) 1.00026(12) 0.17113(6) 0.0269(5) Uani 1 1 d . . . . .
H96 H 0.149145 1.050848 0.164843 0.032 Uiso 1 1 calc R U . . .
C97 C 0.1642(2) 0.97205(13) 0.20419(7) 0.0276(5) Uani 1 1 d . . . . .
C98 C 0.1552(3) 0.89769(13) 0.21333(6) 0.0283(5) Uani 1 1 d . . . . .
H98 H 0.165847 0.877000 0.235494 0.034 Uiso 1 1 calc R U . . .
C99 C 0.1308(2) 0.85526(13) 0.18975(7) 0.0281(5) Uani 1 1 d . . . . .
C100 C 0.1144(2) 0.88290(13) 0.15685(7) 0.0262(5) Uani 1 1 d . . . . .
C101 C 0.0894(2) 0.82360(12) 0.13845(7) 0.0269(5) Uani 1 1 d . . . . .
C102 C 0.0731(2) 0.81916(12) 0.10524(7) 0.0272(5) Uani 1 1 d . . . . .
C103 C 0.0482(3) 0.75339(14) 0.09569(7) 0.0328(6) Uani 1 1 d . . . . .
H103 H 0.035445 0.750452 0.073187 0.039 Uiso 1 1 calc R U . . .
C104 C 0.0412(3) 0.69135(14) 0.11796(8) 0.0364(6) Uani 1 1 d . . . . .
C105 C 0.0613(3) 0.69560(13) 0.15075(7) 0.0353(6) Uani 1 1 d . . . . .
H105 H 0.058763 0.654139 0.166289 0.042 Uiso 1 1 calc R U . . .
C106 C 0.0854(3) 0.76095(13) 0.16085(7) 0.0302(5) Uani 1 1 d . . . . .
C107 C 0.1134(3) 0.77485(13) 0.19511(7) 0.0316(6) Uani 1 1 d . . . . .
C108 C 0.0000(3) 0.77298(15) 0.21761(7) 0.0394(6) Uani 1 1 d . . . . .
H10A H 0.018149 0.787312 0.238930 0.059 Uiso 1 1 calc R U . . .
H10B H -0.010162 0.721151 0.220133 0.059 Uiso 1 1 calc R U . . .
H10C H -0.080453 0.809277 0.208133 0.059 Uiso 1 1 calc R U . . .
C109 C 0.2395(3) 0.71606(14) 0.20883(8) 0.0423(7) Uani 1 1 d . . . . .
H10D H 0.311747 0.719407 0.194742 0.063 Uiso 1 1 calc R U . . .
H10E H 0.229233 0.664349 0.209758 0.063 Uiso 1 1 calc R U . . .
H10F H 0.258022 0.726884 0.230763 0.063 Uiso 1 1 calc R U . . .
C110 C 0.1934(3) 1.02275(13) 0.22875(7) 0.0305(5) Uani 1 1 d . . . . .
C111 C 0.3144(3) 1.04789(18) 0.21874(8) 0.0438(7) Uani 1 1 d . . . . .
H11A H 0.298687 1.076809 0.197149 0.066 Uiso 1 1 calc R U . . .
H11B H 0.389448 1.002499 0.218156 0.066 Uiso 1 1 calc R U . . .
H11C H 0.332173 1.080402 0.234545 0.066 Uiso 1 1 calc R U . . .
C112 C 0.0765(3) 1.09435(14) 0.22936(8) 0.0390(6) Uani 1 1 d . . . . .
H11D H 0.092466 1.125621 0.245920 0.059 Uiso 1 1 calc R U . . .
H11E H -0.002095 1.078767 0.234553 0.059 Uiso 1 1 calc R U . . .
H11F H 0.064490 1.124374 0.208012 0.059 Uiso 1 1 calc R U . . .
C113 C 0.2191(3) 0.98118(15) 0.26322(7) 0.0379(6) Uani 1 1 d . . . . .
H11G H 0.294078 0.935556 0.263256 0.057 Uiso 1 1 calc R U . . .
H11H H 0.142146 0.965803 0.270385 0.057 Uiso 1 1 calc R U . . .
H11I H 0.237316 1.015620 0.278060 0.057 Uiso 1 1 calc R U . . .
C114 C 0.0105(4) 0.62240(15) 0.10485(9) 0.0448(7) Uani 1 1 d . . . . .
C115 C 0.0128(5) 0.55859(19) 0.13227(11) 0.0661(12) Uani 1 1 d . . . . .
H11J H 0.100017 0.540008 0.142542 0.099 Uiso 1 1 calc R U . . .
H11K H -0.009080 0.516182 0.123210 0.099 Uiso 1 1 calc R U . . .
H11L H -0.050903 0.578922 0.148528 0.099 Uiso 1 1 calc R U . . .
C116 C 0.1118(5) 0.5897(2) 0.07971(12) 0.0694(12) Uani 1 1 d . . . . .
H11M H 0.109459 0.629562 0.061816 0.104 Uiso 1 1 calc R U . . .
H11N H 0.091697 0.546154 0.071205 0.104 Uiso 1 1 calc R U . . .
H11O H 0.198824 0.572643 0.090102 0.104 Uiso 1 1 calc R U . . .
C117 C -0.1251(4) 0.64849(19) 0.08858(11) 0.0588(9) Uani 1 1 d . . . . .
H11P H -0.189927 0.669088 0.104559 0.088 Uiso 1 1 calc R U . . .
H11Q H -0.144477 0.604726 0.080060 0.088 Uiso 1 1 calc R U . . .
H11R H -0.127740 0.688379 0.070684 0.088 Uiso 1 1 calc R U . . .
C118 C 0.0791(3) 1.07347(12) 0.10885(6) 0.0267(5) Uani 1 1 d . . . . .
C119 C -0.0449(3) 1.12216(14) 0.11260(7) 0.0313(6) Uani 1 1 d . . . . .
C120 C -0.0619(3) 1.20149(14) 0.10778(7) 0.0364(6) Uani 1 1 d . . . . .
H120 H -0.145179 1.235942 0.110679 0.044 Uiso 1 1 calc R U . . .
C121 C 0.0401(3) 1.23009(13) 0.09895(7) 0.0376(6) Uani 1 1 d . . . . .
H121 H 0.026616 1.283966 0.095739 0.045 Uiso 1 1 calc R U . . .
C122 C 0.1622(3) 1.18088(14) 0.09469(7) 0.0356(6) Uani 1 1 d . . . . .
H122 H 0.231739 1.201180 0.088125 0.043 Uiso 1 1 calc R U . . .
C123 C 0.1842(3) 1.10112(13) 0.10002(7) 0.0315(6) Uani 1 1 d . . . . .
C124 C 0.3213(3) 1.04950(14) 0.09672(8) 0.0367(6) Uani 1 1 d . . . . .
H124 H 0.319816 0.995255 0.102209 0.044 Uiso 1 1 calc R U . . .
C125 C 0.3678(4) 1.05716(19) 0.06181(9) 0.0509(8) Uani 1 1 d . . . . .
H12A H 0.308275 1.043993 0.046989 0.076 Uiso 1 1 calc R U . . .
H12B H 0.455642 1.022323 0.060385 0.076 Uiso 1 1 calc R U . . .
H12C H 0.369382 1.110071 0.055730 0.076 Uiso 1 1 calc R U . . .
C126 C 0.4167(3) 1.06539(19) 0.12021(9) 0.0486(8) Uani 1 1 d . . . . .
H12D H 0.423288 1.117486 0.114646 0.073 Uiso 1 1 calc R U . . .
H12E H 0.502469 1.028407 0.118706 0.073 Uiso 1 1 calc R U . . .
H12F H 0.385867 1.060538 0.142430 0.073 Uiso 1 1 calc R U . . .
C127 C -0.1623(3) 1.09305(15) 0.12057(8) 0.0396(6) Uani 1 1 d . . . . .
H127 H -0.134869 1.036127 0.120159 0.048 Uiso 1 1 calc R U . . .
C128 C -0.2718(4) 1.1275(3) 0.09537(11) 0.0668(11) Uani 1 1 d . . . . .
H12G H -0.341387 1.102964 0.099323 0.100 Uiso 1 1 calc R U . . .
H12H H -0.238231 1.119133 0.073570 0.100 Uiso 1 1 calc R U . . .
H12I H -0.306353 1.182691 0.096974 0.100 Uiso 1 1 calc R U . . .
C129 C -0.2131(5) 1.1107(3) 0.15438(10) 0.0675(11) Uani 1 1 d . . . . .
H12J H -0.244238 1.166400 0.154986 0.101 Uiso 1 1 calc R U . . .
H12K H -0.142723 1.088711 0.170688 0.101 Uiso 1 1 calc R U . . .
H12L H -0.284964 1.088404 0.159124 0.101 Uiso 1 1 calc R U . . .
C130 C 0.0857(3) 0.85998(12) 0.04784(7) 0.0288(5) Uani 1 1 d . . . . .
C131 C 0.2020(3) 0.81771(14) 0.03545(7) 0.0341(6) Uani 1 1 d . . . . .
C132 C 0.1995(3) 0.79691(15) 0.00400(8) 0.0404(6) Uani 1 1 d . . . . .
H132 H 0.277757 0.768256 -0.004944 0.048 Uiso 1 1 calc R U . . .
C133 C 0.0857(3) 0.81714(15) -0.01428(7) 0.0410(7) Uani 1 1 d . . . . .
H133 H 0.085805 0.802216 -0.035629 0.049 Uiso 1 1 calc R U . . .
C134 C -0.0295(3) 0.85939(15) -0.00162(7) 0.0378(6) Uani 1 1 d . . . . .
H134 H -0.107660 0.873247 -0.014493 0.045 Uiso 1 1 calc R U . . .
C135 C -0.0322(3) 0.88174(13) 0.02966(7) 0.0316(6) Uani 1 1 d . . . . .
C136 C -0.1593(3) 0.92773(14) 0.04291(7) 0.0355(6) Uani 1 1 d . . . . .
H136 H -0.143001 0.935503 0.065941 0.043 Uiso 1 1 calc R U . . .
C137 C -0.2639(3) 0.88560(18) 0.04249(10) 0.0493(8) Uani 1 1 d . . . . .
H13A H -0.339656 0.912691 0.054275 0.074 Uiso 1 1 calc R U . . .
H13B H -0.228743 0.833186 0.052974 0.074 Uiso 1 1 calc R U . . .
H13C H -0.290082 0.883972 0.019947 0.074 Uiso 1 1 calc R U . . .
C138 C -0.2072(3) 1.00677(16) 0.02322(9) 0.0488(8) Uani 1 1 d . . . . .
H13D H -0.213966 1.000237 0.000119 0.073 Uiso 1 1 calc R U . . .
H13E H -0.145320 1.036131 0.026240 0.073 Uiso 1 1 calc R U . . .
H13F H -0.292840 1.034381 0.030738 0.073 Uiso 1 1 calc R U . . .
C139 C 0.3292(3) 0.79523(16) 0.05486(8) 0.0415(7) Uani 1 1 d . . . . .
H139 H 0.308677 0.806504 0.077760 0.050 Uiso 1 1 calc R U . . .
C140 C 0.4157(4) 0.8432(2) 0.04179(14) 0.0717(13) Uani 1 1 d . . . . .
H14D H 0.498441 0.827309 0.054247 0.108 Uiso 1 1 calc R U . . .
H14E H 0.372337 0.897423 0.043802 0.108 Uiso 1 1 calc R U . . .
H14F H 0.432497 0.835976 0.018853 0.108 Uiso 1 1 calc R U . . .
C141 C 0.4003(4) 0.7099(2) 0.05559(13) 0.0679(11) Uani 1 1 d . . . . .
H14G H 0.423237 0.697405 0.033442 0.102 Uiso 1 1 calc R U . . .
H14H H 0.343556 0.679790 0.064599 0.102 Uiso 1 1 calc R U . . .
H14I H 0.479796 0.697679 0.069198 0.102 Uiso 1 1 calc R U . . .
B3 B 0.0913(3) 0.95403(15) 0.08562(8) 0.0280(6) Uani 1 1 d . . . . .
C143 C 0.3645(7) 0.3266(3) 0.05374(13) 0.149(3) Uani 1 1 d G U . . .
H143 H 0.434982 0.328219 0.067265 0.179 Uiso 1 1 calc R U . . .
C142 C 0.2412(8) 0.3764(3) 0.05697(12) 0.146(3) Uani 1 1 d G U . . .
H142 H 0.227409 0.412124 0.072704 0.175 Uiso 1 1 calc R U . . .
C147 C 0.1381(7) 0.3740(3) 0.03717(17) 0.169(3) Uani 1 1 d G U . . .
H147 H 0.053856 0.408044 0.039380 0.203 Uiso 1 1 calc R U . . .
C146 C 0.1583(8) 0.3217(4) 0.01415(14) 0.163(3) Uani 1 1 d G U . . .
H146 H 0.087874 0.320061 0.000617 0.196 Uiso 1 1 calc R U . . .
C145 C 0.2816(9) 0.2719(3) 0.01092(12) 0.142(2) Uani 1 1 d G U . . .
H145 H 0.295445 0.236156 -0.004822 0.170 Uiso 1 1 calc R U . . .
C144 C 0.3847(7) 0.2743(3) 0.03071(15) 0.148(3) Uani 1 1 d G U . . .
H144 H 0.469000 0.240234 0.028502 0.178 Uiso 1 1 calc R U . . .
C148 C 0.7149(7) 0.3733(3) 0.04515(17) 0.058(2) Uiso 0.498(14) 1 d G U P B 1
H148 H 0.722394 0.320903 0.051757 0.069 Uiso 0.498(14) 1 calc R U P B 1
C153 C 0.7656(8) 0.3938(4) 0.01579(18) 0.086(3) Uiso 0.498(14) 1 d G U P B 1
H153 H 0.807733 0.355467 0.002322 0.103 Uiso 0.498(14) 1 calc R U P B 1
C152 C 0.7547(10) 0.4704(4) 0.00612(18) 0.109(4) Uiso 0.498(14) 1 d G U P B 1
H152 H 0.789363 0.484456 -0.013948 0.131 Uiso 0.498(14) 1 calc R U P B 1
C151 C 0.6931(10) 0.5265(3) 0.0258(2) 0.104(4) Uiso 0.498(14) 1 d G U P B 1
H151 H 0.685653 0.578881 0.019215 0.125 Uiso 0.498(14) 1 calc R U P B 1
C150 C 0.6424(10) 0.5060(3) 0.05519(18) 0.093(3) Uiso 0.498(14) 1 d G U P B 1
H150 H 0.600313 0.544319 0.068650 0.112 Uiso 0.498(14) 1 calc R U P B 1
C149 C 0.6533(8) 0.4294(3) 0.06485(15) 0.079(3) Uiso 0.498(14) 1 d G U P B 1
H149 H 0.618683 0.415330 0.084921 0.094 Uiso 0.498(14) 1 calc R U P B 1
C251 C 0.6646(17) 0.5232(7) 0.0282(4) 0.166(6) Uiso 0.502(14) 1 d G U P B 2
H251 H 0.653112 0.574256 0.018652 0.200 Uiso 0.502(14) 1 calc R U P B 2
C250 C 0.5650(15) 0.5046(7) 0.0457(4) 0.151(5) Uiso 0.502(14) 1 d G U P B 2
H250 H 0.485443 0.542942 0.048100 0.182 Uiso 0.502(14) 1 calc R U P B 2
C249 C 0.5819(15) 0.4299(8) 0.0596(4) 0.150(6) Uiso 0.502(14) 1 d G U P B 2
H249 H 0.513844 0.417208 0.071532 0.180 Uiso 0.502(14) 1 calc R U P B 2
C248 C 0.6984(16) 0.3738(6) 0.0560(4) 0.146(7) Uiso 0.502(14) 1 d G . P B 2
H248 H 0.709913 0.322789 0.065517 0.175 Uiso 0.502(14) 1 calc R U P B 2
C253 C 0.7980(13) 0.3924(8) 0.0385(5) 0.160(6) Uiso 0.502(14) 1 d G U P B 2
H253 H 0.877584 0.354102 0.036068 0.192 Uiso 0.502(14) 1 calc R U P B 2
C252 C 0.7811(15) 0.4671(9) 0.0246(4) 0.175(6) Uiso 0.502(14) 1 d G U P B 2
H252 H 0.849185 0.479835 0.012636 0.210 Uiso 0.502(14) 1 calc R U P B 2
C154 C 0.3236(8) 0.4762(4) 0.50823(11) 0.162(3) Uiso 1 1 d G U . . .
H154 H 0.306933 0.495376 0.485965 0.195 Uiso 1 1 calc R U . . .
C159 C 0.2705(7) 0.5227(3) 0.53232(15) 0.130(2) Uiso 1 1 d G U . . .
H159 H 0.217493 0.573658 0.526518 0.156 Uiso 1 1 calc R U . . .
C158 C 0.2948(7) 0.4947(3) 0.56489(13) 0.141(2) Uiso 1 1 d G U . . .
H158 H 0.258538 0.526446 0.581356 0.169 Uiso 1 1 calc R U . . .
C157 C 0.3724(7) 0.4201(3) 0.57338(11) 0.129(2) Uiso 1 1 d G U . . .
H157 H 0.389023 0.400952 0.595642 0.154 Uiso 1 1 calc R U . . .
C156 C 0.4255(6) 0.3736(3) 0.54929(15) 0.120(2) Uiso 1 1 d G U . . .
H156 H 0.478464 0.322669 0.555089 0.144 Uiso 1 1 calc R U . . .
C155 C 0.4011(7) 0.4017(3) 0.51671(13) 0.152(3) Uiso 1 1 d G U . . .
H155 H 0.437420 0.369880 0.500251 0.183 Uiso 1 1 calc R U . . .
C160 C 0.0706(8) 0.3583(5) 0.5263(3) 0.092(4) Uiso 0.487(17) 1 d G U P C 1
H160 H 0.146095 0.375005 0.522574 0.111 Uiso 0.487(17) 1 calc R U P C 1
C165 C -0.0201(11) 0.3922(5) 0.5485(2) 0.104(4) Uiso 0.487(17) 1 d G U P C 1
H165 H -0.006506 0.431928 0.559850 0.125 Uiso 0.487(17) 1 calc R U P C 1
C164 C -0.1306(10) 0.3678(6) 0.5539(2) 0.101(4) Uiso 0.487(17) 1 d G U P C 1
H164 H -0.192538 0.390876 0.569054 0.121 Uiso 0.487(17) 1 calc R U P C 1
C163 C -0.1504(8) 0.3096(6) 0.5372(3) 0.112(4) Uiso 0.487(17) 1 d G U P C 1
H163 H -0.225971 0.292902 0.540982 0.134 Uiso 0.487(17) 1 calc R U P C 1
C162 C -0.0598(10) 0.2758(5) 0.5151(3) 0.092(4) Uiso 0.487(17) 1 d G U P C 1
H162 H -0.073371 0.235978 0.503706 0.110 Uiso 0.487(17) 1 calc R U P C 1
C161 C 0.0507(9) 0.3001(5) 0.5096(2) 0.084(3) Uiso 0.487(17) 1 d G U P C 1
H161 H 0.112662 0.277029 0.494501 0.101 Uiso 0.487(17) 1 calc R U P C 1
C265 C 0.0108(16) 0.3777(9) 0.5418(4) 0.153(5) Uiso 0.513(17) 1 d G U P C 2
H265 H 0.060724 0.411530 0.545574 0.184 Uiso 0.513(17) 1 calc R U P C 2
C264 C -0.0986(18) 0.3782(8) 0.5600(3) 0.145(5) Uiso 0.513(17) 1 d G U P C 2
H264 H -0.123346 0.412414 0.576259 0.174 Uiso 0.513(17) 1 calc R U P C 2
C263 C -0.1717(13) 0.3288(9) 0.5544(4) 0.147(5) Uiso 0.513(17) 1 d G U P C 2
H263 H -0.246395 0.329146 0.566892 0.176 Uiso 0.513(17) 1 calc R U P C 2
C262 C -0.1354(16) 0.2788(8) 0.5306(4) 0.144(5) Uiso 0.513(17) 1 d G U P C 2
H262 H -0.185374 0.244993 0.526839 0.173 Uiso 0.513(17) 1 calc R U P C 2
C261 C -0.0261(17) 0.2783(8) 0.5124(3) 0.140(5) Uiso 0.513(17) 1 d G U P C 2
H261 H -0.001305 0.244108 0.496154 0.168 Uiso 0.513(17) 1 calc R U P C 2
C260 C 0.0470(13) 0.3277(10) 0.5180(4) 0.142(5) Uiso 0.513(17) 1 d G U P C 2
H260 H 0.121746 0.327376 0.505521 0.171 Uiso 0.513(17) 1 calc R U P C 2
C169 C 0.71726(19) 0.84142(14) 0.13282(6) 0.0633(10) Uani 1 1 d G . . . .
H169 H 0.796070 0.827581 0.121355 0.076 Uiso 1 1 calc R U . . .
C170 C 0.6113(2) 0.81800(13) 0.12358(5) 0.0607(9) Uani 1 1 d G . . . .
H170 H 0.617642 0.788141 0.105809 0.073 Uiso 1 1 calc R U . . .
C171 C 0.49595(19) 0.83825(12) 0.14035(6) 0.0504(8) Uani 1 1 d G . . . .
H171 H 0.423513 0.822239 0.134041 0.060 Uiso 1 1 calc R U . . .
C166 C 0.48662(18) 0.88193(13) 0.16636(6) 0.0546(9) Uani 1 1 d G . . . .
H166 H 0.407810 0.895777 0.177819 0.066 Uiso 1 1 calc R U . . .
C167 C 0.5926(2) 0.90536(12) 0.17559(5) 0.0606(10) Uani 1 1 d G . . . .
H167 H 0.586235 0.935217 0.193365 0.073 Uiso 1 1 calc R U . . .
C168 C 0.70793(19) 0.88511(13) 0.15882(6) 0.0569(9) Uani 1 1 d G . . . .
H168 H 0.780366 0.901119 0.165133 0.068 Uiso 1 1 calc R U . . .
C172 C 0.8353(2) 0.17584(15) 0.36101(7) 0.0629(10) Uani 1 1 d G . . . .
H172 H 0.748004 0.192317 0.367892 0.075 Uiso 1 1 calc R U . . .
C177 C 0.9344(3) 0.19114(16) 0.37832(6) 0.0805(13) Uani 1 1 d G . . . .
H177 H 0.914852 0.218083 0.397026 0.097 Uiso 1 1 calc R U . . .
C176 C 1.0622(3) 0.16703(18) 0.36825(8) 0.0754(12) Uani 1 1 d G . . . .
H176 H 1.129910 0.177490 0.380080 0.091 Uiso 1 1 calc R U . . .
C175 C 1.0908(2) 0.12761(17) 0.34088(8) 0.0728(12) Uani 1 1 d G . . . .
H175 H 1.178121 0.111131 0.334000 0.087 Uiso 1 1 calc R U . . .
C174 C 0.9917(3) 0.11231(17) 0.32357(6) 0.0778(13) Uani 1 1 d G . . . .
H174 H 1.011276 0.085364 0.304865 0.093 Uiso 1 1 calc R U . . .
C173 C 0.8640(3) 0.13642(17) 0.33364(7) 0.0645(10) Uani 1 1 d G . . . .
H173 H 0.796217 0.125957 0.321811 0.077 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0499(10) 0.0341(7) 0.0259(8) -0.0006(6) 0.0007(7) 0.0032(6)
N1 0.0300(11) 0.0247(9) 0.0246(11) -0.0007(8) -0.0004(9) -0.0014(8)
N2 0.0344(11) 0.0307(9) 0.0212(11) -0.0027(8) 0.0006(9) -0.0030(8)
C1 0.0295(12) 0.0274(10) 0.0228(13) -0.0036(9) -0.0004(10) -0.0070(9)
C2 0.0292(12) 0.0259(10) 0.0279(14) -0.0028(9) 0.0015(10) -0.0051(9)
C3 0.0339(13) 0.0297(10) 0.0248(13) -0.0058(9) 0.0033(10) -0.0121(9)
C4 0.0378(14) 0.0327(11) 0.0225(13) -0.0020(10) 0.0013(11) -0.0104(10)
C5 0.0380(14) 0.0271(11) 0.0284(14) -0.0015(10) -0.0002(11) -0.0061(10)
C6 0.0291(12) 0.0271(10) 0.0234(13) -0.0041(9) 0.0015(10) -0.0036(9)
C7 0.0307(13) 0.0277(10) 0.0290(14) -0.0018(10) -0.0018(11) -0.0035(9)
C8 0.0308(13) 0.0292(10) 0.0257(14) -0.0030(10) 0.0005(11) -0.0035(9)
C9 0.0377(14) 0.0351(12) 0.0264(14) -0.0039(10) 0.0013(11) 0.0004(10)
C10 0.0416(15) 0.0355(12) 0.0346(16) -0.0058(11) -0.0006(13) 0.0035(11)
C11 0.0482(16) 0.0308(11) 0.0290(15) -0.0002(10) -0.0040(13) 0.0041(11)
C12 0.0410(15) 0.0307(11) 0.0236(14) -0.0029(10) -0.0006(11) -0.0021(10)
C13 0.0470(16) 0.0297(11) 0.0237(14) -0.0005(10) 0.0004(12) 0.0010(11)
C14 0.0541(18) 0.0424(13) 0.0290(15) -0.0033(11) -0.0040(14) 0.0031(13)
C15 0.065(2) 0.0322(12) 0.0355(17) 0.0007(11) 0.0043(15) -0.0074(12)
C16 0.0411(15) 0.0307(11) 0.0265(14) -0.0064(10) 0.0039(11) -0.0113(10)
C17 0.0408(17) 0.0587(16) 0.0382(17) -0.0203(14) 0.0090(13) -0.0054(13)
C18 0.062(2) 0.0359(12) 0.0340(16) -0.0098(11) 0.0119(14) -0.0199(12)
C19 0.0572(18) 0.0355(12) 0.0274(15) -0.0084(11) 0.0118(13) -0.0134(11)
C20 0.062(2) 0.0377(13) 0.0378(17) -0.0092(12) -0.0040(15) 0.0098(13)
C21 0.102(4) 0.0523(18) 0.054(2) -0.0054(17) 0.003(2) 0.035(2)
C22 0.103(4) 0.0534(19) 0.077(3) -0.036(2) -0.022(3) 0.018(2)
C23 0.079(3) 0.066(2) 0.089(4) -0.011(2) 0.031(3) 0.017(2)
C24 0.0371(14) 0.0247(10) 0.0229(13) -0.0011(9) 0.0003(11) -0.0033(9)
C25 0.0390(15) 0.0318(12) 0.0265(14) -0.0058(10) 0.0024(11) -0.0003(10)
C26 0.0411(16) 0.0332(12) 0.0403(17) -0.0070(11) -0.0020(13) 0.0062(11)
C27 0.0574(19) 0.0274(11) 0.0387(17) -0.0048(11) 0.0009(14) 0.0009(11)
C28 0.0554(18) 0.0320(12) 0.0352(16) -0.0065(11) 0.0013(14) -0.0141(12)
C29 0.0401(15) 0.0328(12) 0.0246(14) -0.0025(10) 0.0001(11) -0.0079(10)
C30 0.0442(17) 0.0406(13) 0.0500(19) -0.0023(13) -0.0090(15) -0.0146(12)
C31 0.066(3) 0.111(3) 0.049(2) 0.015(2) -0.020(2) -0.042(2)
C32 0.0423(19) 0.100(3) 0.051(2) 0.002(2) -0.0018(17) -0.0249(18)
C33 0.0355(15) 0.0397(13) 0.0442(18) -0.0073(12) 0.0009(13) -0.0042(11)
C34 0.0394(17) 0.078(2) 0.054(2) -0.0110(17) 0.0048(16) -0.0208(15)
C35 0.061(2) 0.070(2) 0.049(2) -0.0195(16) -0.0037(18) -0.0228(17)
C36 0.0355(13) 0.0302(10) 0.0223(13) -0.0036(9) -0.0003(10) -0.0003(9)
C37 0.0374(14) 0.0348(11) 0.0306(15) -0.0051(10) -0.0025(12) -0.0032(10)
C38 0.0468(17) 0.0427(13) 0.0334(16) -0.0108(11) -0.0052(13) -0.0059(12)
C39 0.0525(18) 0.0449(14) 0.0260(15) -0.0100(11) -0.0002(13) -0.0001(12)
C40 0.0402(15) 0.0411(13) 0.0291(15) -0.0003(11) 0.0039(12) -0.0012(11)
C41 0.0338(13) 0.0318(11) 0.0252(14) -0.0003(10) 0.0013(11) -0.0001(9)
C42 0.0382(15) 0.0420(13) 0.0330(15) -0.0009(11) 0.0007(12) -0.0092(11)
C43 0.0391(18) 0.0574(17) 0.066(3) -0.0022(16) -0.0025(16) -0.0081(14)
C44 0.0505(19) 0.0421(14) 0.062(2) 0.0003(14) -0.0011(17) -0.0127(13)
C45 0.0461(17) 0.0468(15) 0.0433(18) -0.0100(13) 0.0032(14) -0.0156(12)
C46 0.073(3) 0.0534(19) 0.095(4) 0.001(2) 0.020(3) -0.0210(18)
C47 0.043(2) 0.083(3) 0.119(5) 0.022(3) 0.007(2) -0.0145(19)
B1 0.0292(14) 0.0319(12) 0.0215(14) -0.0011(11) 0.0001(11) -0.0043(10)
F2 0.0313(8) 0.0469(8) 0.0795(16) -0.0229(9) 0.0089(9) -0.0165(7)
N3 0.0241(10) 0.0279(9) 0.0441(14) -0.0068(9) 0.0083(10) -0.0073(7)
N4 0.0274(11) 0.0288(9) 0.0486(15) -0.0097(9) 0.0001(10) -0.0089(8)
C48 0.0257(12) 0.0242(10) 0.0340(15) 0.0001(9) 0.0034(10) -0.0070(8)
C49 0.0321(13) 0.0303(11) 0.0330(15) -0.0035(10) 0.0054(11) -0.0072(9)
C50 0.0362(14) 0.0329(11) 0.0335(15) -0.0030(10) -0.0008(11) -0.0102(10)
C51 0.0284(12) 0.0327(11) 0.0310(14) -0.0032(10) -0.0014(10) -0.0116(9)
C52 0.0272(12) 0.0256(10) 0.0311(14) 0.0015(9) 0.0014(10) -0.0068(9)
C53 0.0272(12) 0.0221(9) 0.0279(13) 0.0019(9) 0.0015(10) -0.0059(8)
C54 0.0294(13) 0.0234(10) 0.0358(15) -0.0014(10) 0.0031(11) -0.0072(9)
C55 0.0329(13) 0.0263(10) 0.0413(16) -0.0049(10) 0.0012(12) -0.0097(9)
C56 0.0365(15) 0.0359(12) 0.0536(19) -0.0158(12) 0.0039(13) -0.0122(10)
C57 0.0441(17) 0.0367(13) 0.059(2) -0.0219(13) 0.0142(15) -0.0127(11)
C58 0.0326(14) 0.0336(12) 0.056(2) -0.0145(12) 0.0123(13) -0.0094(10)
C59 0.0300(13) 0.0265(10) 0.0379(16) -0.0015(10) 0.0035(11) -0.0090(9)
C60 0.0273(12) 0.0260(10) 0.0345(16) -0.0023(10) 0.0053(11) -0.0082(9)
C61 0.0363(14) 0.0333(11) 0.0427(17) -0.0012(11) 0.0090(12) -0.0138(10)
C62 0.0356(15) 0.0363(12) 0.0488(19) 0.0034(12) -0.0021(13) -0.0054(11)
C63 0.0425(16) 0.0503(15) 0.0443(18) -0.0174(13) 0.0045(14) -0.0199(12)
C64 0.138(5) 0.080(3) 0.048(2) -0.017(2) 0.006(3) -0.048(3)
C65 0.074(3) 0.084(2) 0.079(3) -0.048(2) 0.017(2) -0.046(2)
C66 0.064(2) 0.0546(18) 0.079(3) -0.0250(18) 0.001(2) -0.0217(16)
C67 0.059(2) 0.0617(18) 0.082(3) -0.0473(19) 0.018(2) -0.0163(16)
C68 0.149(8) 0.088(5) 0.057(5) -0.042(4) 0.006(5) -0.003(5)
C68A 0.095(7) 0.106(7) 0.113(8) -0.070(6) 0.021(7) -0.029(6)
C69 0.067(4) 0.037(2) 0.067(4) -0.025(2) 0.023(3) -0.011(2)
C69A 0.107(8) 0.072(5) 0.071(6) -0.042(5) 0.003(6) 0.018(5)
C70 0.090(6) 0.106(6) 0.133(7) -0.092(5) 0.059(5) -0.036(5)
C70A 0.091(7) 0.053(5) 0.068(6) -0.029(4) 0.002(5) 0.027(5)
C71 0.0291(13) 0.0303(11) 0.058(2) -0.0105(12) 0.0129(13) -0.0126(10)
C72 0.0478(18) 0.0364(13) 0.061(2) -0.0039(13) 0.0279(16) -0.0109(12)
C73 0.069(2) 0.0487(16) 0.074(3) -0.0049(17) 0.037(2) -0.0169(16)
C74 0.059(2) 0.0512(17) 0.085(3) -0.0189(18) 0.045(2) -0.0176(15)
C75 0.0348(15) 0.0376(13) 0.089(3) -0.0195(15) 0.0205(17) -0.0094(11)
C76 0.0276(13) 0.0310(11) 0.065(2) -0.0139(12) 0.0107(13) -0.0124(10)
C77 0.0378(15) 0.0319(12) 0.064(2) -0.0119(13) -0.0026(15) -0.0088(10)
C78 0.0430(16) 0.0320(12) 0.062(2) -0.0090(13) 0.0044(15) -0.0094(11)
C79 0.077(3) 0.0549(19) 0.131(5) -0.001(2) -0.048(3) -0.0285(19)
C80 0.073(3) 0.0405(15) 0.062(2) 0.0077(15) 0.031(2) -0.0013(16)
C81 0.102(4) 0.0424(17) 0.096(4) 0.0046(19) 0.024(3) -0.0158(19)
C82 0.059(3) 0.071(2) 0.122(5) 0.022(3) 0.013(3) -0.002(2)
C83 0.0291(14) 0.0358(12) 0.062(2) -0.0181(13) -0.0033(13) -0.0085(10)
C84 0.0449(18) 0.0514(16) 0.056(2) -0.0170(15) -0.0076(16) -0.0155(13)
C85 0.053(2) 0.072(2) 0.070(3) -0.0252(19) -0.0163(19) -0.0162(17)
C86 0.052(2) 0.070(2) 0.090(3) -0.038(2) -0.013(2) -0.0220(17)
C87 0.0461(19) 0.0426(15) 0.114(4) -0.0278(19) -0.016(2) -0.0135(13)
C88 0.0283(14) 0.0345(13) 0.096(3) -0.0186(15) -0.0079(16) -0.0071(11)
C89 0.0365(16) 0.0283(12) 0.106(3) -0.0045(15) -0.0130(18) -0.0065(11)
C90 0.045(2) 0.0499(17) 0.114(4) 0.011(2) -0.005(2) -0.0021(15)
C91 0.0390(17) 0.0319(14) 0.137(4) -0.0085(18) -0.005(2) -0.0072(12)
C92 0.076(3) 0.0601(18) 0.049(2) -0.0005(16) -0.0165(19) -0.0299(18)
C93 0.120(5) 0.105(4) 0.087(4) 0.010(3) 0.003(4) -0.055(4)
C94 0.103(4) 0.056(2) 0.142(6) 0.002(3) -0.019(4) -0.019(2)
B2 0.0266(14) 0.0274(11) 0.054(2) -0.0042(12) 0.0027(14) -0.0076(10)
F3 0.0615(11) 0.0322(7) 0.0231(8) -0.0005(6) 0.0013(7) -0.0203(7)
N5 0.0324(11) 0.0223(8) 0.0241(11) -0.0006(7) 0.0010(9) -0.0086(7)
N6 0.0346(11) 0.0281(9) 0.0213(11) -0.0037(8) 0.0036(9) -0.0120(8)
C95 0.0265(11) 0.0247(10) 0.0242(13) -0.0017(9) 0.0046(10) -0.0059(8)
C96 0.0293(12) 0.0239(9) 0.0264(13) -0.0021(9) 0.0033(10) -0.0064(8)
C97 0.0270(12) 0.0275(10) 0.0258(13) -0.0031(9) 0.0028(10) -0.0037(9)
C98 0.0306(12) 0.0282(10) 0.0243(13) -0.0009(9) 0.0037(10) -0.0063(9)
C99 0.0302(12) 0.0266(10) 0.0258(14) 0.0003(9) 0.0031(10) -0.0066(9)
C100 0.0263(12) 0.0254(10) 0.0263(13) -0.0034(9) 0.0056(10) -0.0063(8)
C101 0.0308(12) 0.0230(9) 0.0266(14) -0.0030(9) 0.0048(10) -0.0072(8)
C102 0.0298(12) 0.0242(10) 0.0278(13) -0.0018(9) 0.0044(10) -0.0085(8)
C103 0.0409(15) 0.0285(11) 0.0310(15) -0.0071(10) 0.0064(11) -0.0118(10)
C104 0.0437(15) 0.0284(11) 0.0404(16) -0.0047(11) 0.0065(13) -0.0153(10)
C105 0.0451(15) 0.0249(10) 0.0370(16) -0.0005(10) 0.0050(12) -0.0127(10)
C106 0.0324(13) 0.0261(10) 0.0324(15) -0.0005(10) 0.0036(11) -0.0100(9)
C107 0.0395(14) 0.0246(10) 0.0313(14) 0.0008(9) 0.0046(11) -0.0112(10)
C108 0.0545(18) 0.0361(12) 0.0306(15) -0.0006(11) 0.0087(13) -0.0190(12)
C109 0.0492(17) 0.0290(11) 0.0445(18) 0.0028(11) -0.0022(14) -0.0068(11)
C110 0.0337(13) 0.0301(11) 0.0270(14) -0.0052(10) 0.0016(11) -0.0070(10)
C111 0.0454(17) 0.0530(15) 0.0401(18) -0.0145(13) 0.0045(14) -0.0222(13)
C112 0.0474(17) 0.0325(11) 0.0343(16) -0.0084(11) -0.0006(13) -0.0050(11)
C113 0.0443(16) 0.0372(12) 0.0300(15) -0.0047(11) -0.0031(12) -0.0074(11)
C114 0.061(2) 0.0310(12) 0.0477(19) -0.0102(12) 0.0057(15) -0.0204(12)
C115 0.103(3) 0.0386(15) 0.069(3) 0.0002(16) -0.011(2) -0.0412(18)
C116 0.088(3) 0.0475(16) 0.086(3) -0.0359(18) 0.027(2) -0.0300(18)
C117 0.069(2) 0.0458(15) 0.070(3) -0.0112(16) -0.006(2) -0.0285(15)
C118 0.0377(14) 0.0238(10) 0.0194(12) -0.0007(9) -0.0014(10) -0.0110(9)
C119 0.0413(15) 0.0303(11) 0.0220(13) -0.0037(9) 0.0016(11) -0.0092(10)
C120 0.0444(16) 0.0290(11) 0.0313(15) -0.0046(10) 0.0021(12) -0.0028(10)
C121 0.0569(18) 0.0227(10) 0.0329(15) -0.0024(10) 0.0002(13) -0.0112(11)
C122 0.0493(16) 0.0295(11) 0.0324(15) -0.0036(10) 0.0046(12) -0.0184(11)
C123 0.0421(15) 0.0273(11) 0.0261(14) -0.0027(9) 0.0007(11) -0.0116(10)
C124 0.0351(14) 0.0315(11) 0.0460(18) -0.0042(11) 0.0057(13) -0.0137(10)
C125 0.0480(18) 0.0544(16) 0.050(2) -0.0138(14) 0.0108(16) -0.0107(13)
C126 0.0368(16) 0.0600(17) 0.051(2) -0.0053(15) 0.0022(14) -0.0173(13)
C127 0.0386(15) 0.0365(12) 0.0433(18) -0.0061(11) 0.0099(13) -0.0095(11)
C128 0.052(2) 0.102(3) 0.055(2) 0.001(2) 0.0011(18) -0.038(2)
C129 0.064(2) 0.098(3) 0.043(2) 0.000(2) 0.0206(19) -0.029(2)
C130 0.0389(14) 0.0263(10) 0.0244(13) -0.0040(9) 0.0042(11) -0.0138(9)
C131 0.0437(15) 0.0314(11) 0.0294(15) -0.0053(10) 0.0089(12) -0.0135(10)
C132 0.0514(17) 0.0392(12) 0.0321(16) -0.0101(11) 0.0102(13) -0.0133(12)
C133 0.0607(19) 0.0407(13) 0.0267(15) -0.0114(11) 0.0057(13) -0.0199(12)
C134 0.0482(16) 0.0373(12) 0.0312(15) -0.0023(11) -0.0034(13) -0.0176(11)
C135 0.0401(14) 0.0291(10) 0.0282(14) -0.0016(10) 0.0030(11) -0.0145(10)
C136 0.0383(15) 0.0365(12) 0.0320(15) -0.0056(11) 0.0007(12) -0.0108(10)
C137 0.0435(17) 0.0469(15) 0.060(2) -0.0040(14) 0.0049(15) -0.0177(12)
C138 0.0474(18) 0.0386(13) 0.057(2) -0.0024(13) 0.0001(16) -0.0076(12)
C139 0.0414(16) 0.0435(14) 0.0366(16) -0.0057(12) 0.0042(13) -0.0068(12)
C140 0.050(2) 0.068(2) 0.098(4) 0.016(2) -0.018(2) -0.0262(17)
C141 0.063(2) 0.0474(17) 0.084(3) 0.0027(18) -0.007(2) -0.0035(16)
B3 0.0315(14) 0.0296(12) 0.0235(15) -0.0007(11) 0.0028(11) -0.0107(10)
C143 0.255(7) 0.108(3) 0.098(4) -0.011(3) 0.051(4) -0.075(4)
C142 0.267(7) 0.087(3) 0.089(4) -0.015(3) 0.035(4) -0.058(4)
C147 0.266(8) 0.129(4) 0.109(4) -0.002(4) 0.034(5) -0.056(5)
C146 0.258(7) 0.139(4) 0.109(4) -0.006(4) 0.034(5) -0.085(4)
C145 0.252(7) 0.112(3) 0.091(4) -0.030(3) 0.049(4) -0.094(4)
C144 0.246(7) 0.120(3) 0.097(4) -0.017(3) 0.071(4) -0.080(4)
C169 0.049(2) 0.074(2) 0.060(3) -0.0086(19) 0.0183(18) -0.0073(17)
C170 0.065(2) 0.066(2) 0.048(2) -0.0211(17) 0.0097(18) -0.0090(17)
C171 0.0511(19) 0.0424(14) 0.054(2) -0.0024(14) -0.0024(16) -0.0087(13)
C166 0.0455(18) 0.0565(17) 0.051(2) -0.0057(15) 0.0056(16) 0.0030(14)
C167 0.056(2) 0.0656(19) 0.051(2) -0.0189(17) -0.0078(18) 0.0018(16)
C168 0.0493(19) 0.0557(17) 0.058(2) 0.0012(16) -0.0064(17) -0.0058(14)
C172 0.067(2) 0.0582(18) 0.063(3) -0.0059(17) 0.004(2) -0.0174(17)
C177 0.095(4) 0.086(3) 0.062(3) -0.028(2) -0.005(3) -0.023(3)
C176 0.077(3) 0.086(3) 0.070(3) -0.007(2) -0.013(2) -0.034(2)
C175 0.074(3) 0.077(2) 0.076(3) -0.008(2) 0.023(2) -0.035(2)
C174 0.101(4) 0.098(3) 0.058(3) -0.031(2) 0.023(3) -0.058(3)
C173 0.081(3) 0.075(2) 0.052(2) -0.0075(18) -0.003(2) -0.045(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C24 115.7(2) . . ?
C1 N1 B1 129.2(2) . . ?
B1 N1 C24 115.1(2) . . ?
C8 N2 C36 114.9(2) . . ?
C8 N2 B1 128.6(2) . . ?
B1 N2 C36 116.4(2) . . ?
C2 C1 N1 120.3(2) . . ?
C2 C1 C6 117.7(2) . . ?
C6 C1 N1 122.0(2) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 122.9(2) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C16 118.8(2) . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 C16 123.0(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 C13 127.1(2) . . ?
C6 C5 C13 110.6(2) . . ?
C1 C6 C7 132.1(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 108.4(2) . . ?
C8 C7 C6 132.0(2) . . ?
C8 C7 C12 119.9(2) . . ?
C12 C7 C6 108.1(2) . . ?
C7 C8 N2 122.8(2) . . ?
C7 C8 C9 117.4(2) . . ?
C9 C8 N2 119.8(2) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(3) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C20 118.9(3) . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C20 123.0(2) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C13 111.4(2) . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 C13 127.0(2) . . ?
C5 C13 C14 110.7(2) . . ?
C5 C13 C15 111.2(3) . . ?
C12 C13 C5 101.5(2) . . ?
C12 C13 C14 112.5(3) . . ?
C12 C13 C15 110.9(3) . . ?
C15 C13 C14 109.8(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 C18 109.2(2) . . ?
C17 C16 C3 110.0(2) . . ?
C17 C16 C18 109.5(2) . . ?
C17 C16 C19 107.7(2) . . ?
C19 C16 C3 112.4(2) . . ?
C19 C16 C18 108.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C23 109.0(3) . . ?
C21 C20 C10 112.7(3) . . ?
C21 C20 C22 109.0(4) . . ?
C21 C20 C23 107.9(4) . . ?
C22 C20 C10 109.4(3) . . ?
C22 C20 C23 108.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 119.6(2) . . ?
C25 C24 C29 122.0(2) . . ?
C29 C24 N1 118.4(2) . . ?
C24 C25 C26 117.5(3) . . ?
C24 C25 C33 122.8(2) . . ?
C26 C25 C33 119.7(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C30 122.7(2) . . ?
C28 C29 C24 117.8(3) . . ?
C28 C29 C30 119.4(3) . . ?
C29 C30 H30 107.8 . . ?
C29 C30 C32 111.0(3) . . ?
C31 C30 C29 112.1(3) . . ?
C31 C30 H30 107.8 . . ?
C31 C30 C32 110.3(3) . . ?
C32 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 107.7 . . ?
C25 C33 C34 111.5(3) . . ?
C25 C33 C35 112.2(3) . . ?
C34 C33 H33 107.7 . . ?
C35 C33 H33 107.7 . . ?
C35 C33 C34 109.9(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N2 118.6(3) . . ?
C41 C36 N2 119.4(3) . . ?
C41 C36 C37 121.9(3) . . ?
C36 C37 C45 122.1(3) . . ?
C38 C37 C36 117.4(3) . . ?
C38 C37 C45 120.5(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 118.1(3) . . ?
C36 C41 C42 122.3(3) . . ?
C40 C41 C42 119.6(3) . . ?
C41 C42 H42 108.4 . . ?
C41 C42 C43 111.9(3) . . ?
C41 C42 C44 110.5(3) . . ?
C43 C42 H42 108.4 . . ?
C43 C42 C44 109.2(3) . . ?
C44 C42 H42 108.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45 107.5 . . ?
C37 C45 C46 113.4(3) . . ?
C46 C45 H45 107.5 . . ?
C47 C45 C37 110.6(3) . . ?
C47 C45 H45 107.5 . . ?
C47 C45 C46 110.2(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F1 B1 N1 114.4(2) . . ?
F1 B1 N2 113.9(2) . . ?
N1 B1 N2 131.7(2) . . ?
C48 N3 C71 115.4(2) . . ?
C48 N3 B2 129.0(2) . . ?
B2 N3 C71 115.5(2) . . ?
C55 N4 C83 115.6(2) . . ?
C55 N4 B2 129.9(3) . . ?
B2 N4 C83 114.5(2) . . ?
C49 C48 N3 120.1(2) . . ?
C49 C48 C53 117.5(2) . . ?
C53 C48 N3 122.3(2) . . ?
C48 C49 H49 118.4 . . ?
C50 C49 C48 123.1(3) . . ?
C50 C49 H49 118.4 . . ?
C49 C50 C51 118.6(3) . . ?
C49 C50 C63 119.1(3) . . ?
C51 C50 C63 122.2(3) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.0(2) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 C53 122.2(3) . . ?
C51 C52 C60 127.1(2) . . ?
C53 C52 C60 110.6(2) . . ?
C48 C53 C54 132.3(2) . . ?
C52 C53 C48 119.5(2) . . ?
C52 C53 C54 108.2(2) . . ?
C55 C54 C53 131.9(3) . . ?
C59 C54 C53 108.8(2) . . ?
C59 C54 C55 119.3(3) . . ?
C54 C55 N4 121.7(3) . . ?
C56 C55 N4 120.7(3) . . ?
C56 C55 C54 117.7(3) . . ?
C55 C56 H56 118.4 . . ?
C55 C56 C57 123.2(3) . . ?
C57 C56 H56 118.4 . . ?
C56 C57 C67 119.6(3) . . ?
C58 C57 C56 118.1(3) . . ?
C58 C57 C67 122.3(3) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(3) . . ?
C59 C58 H58 120.3 . . ?
C54 C59 C58 122.3(3) . . ?
C54 C59 C60 111.0(2) . . ?
C58 C59 C60 126.7(3) . . ?
C52 C60 C61 112.62(19) . . ?
C52 C60 C62 110.6(2) . . ?
C59 C60 C52 101.3(2) . . ?
C59 C60 C61 111.2(2) . . ?
C59 C60 C62 111.8(2) . . ?
C62 C60 C61 109.1(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C50 C63 C66 109.4(3) . . ?
C64 C63 C50 110.3(3) . . ?
C64 C63 C65 111.6(4) . . ?
C64 C63 C66 110.0(4) . . ?
C65 C63 C50 112.4(3) . . ?
C65 C63 C66 102.9(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C57 C67 C69 105.7(3) . . ?
C57 C67 C69A 104.7(4) . . ?
C68 C67 C57 111.1(4) . . ?
C68 C67 C69 106.0(3) . . ?
C68A C67 C57 117.6(5) . . ?
C68A C67 C69A 103.1(6) . . ?
C70 C67 C57 112.8(4) . . ?
C70 C67 C68 114.5(4) . . ?
C70 C67 C69 106.0(3) . . ?
C70A C67 C57 111.8(5) . . ?
C70A C67 C68A 114.1(5) . . ?
C70A C67 C69A 103.6(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C69A H69D 109.5 . . ?
C67 C69A H69E 109.5 . . ?
C67 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C70A H70D 109.5 . . ?
C67 C70A H70E 109.5 . . ?
C67 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C72 C71 N3 118.7(2) . . ?
C72 C71 C76 121.9(3) . . ?
C76 C71 N3 119.5(3) . . ?
C71 C72 C73 118.3(3) . . ?
C71 C72 C80 122.2(3) . . ?
C73 C72 C80 119.5(3) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.6(4) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0(3) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.9(3) . . ?
C76 C75 H75 119.1 . . ?
C71 C76 C77 121.5(3) . . ?
C75 C76 C71 117.4(3) . . ?
C75 C76 C77 121.1(3) . . ?
C76 C77 H77 108.4 . . ?
C76 C77 C78 112.8(3) . . ?
C76 C77 C79 109.9(3) . . ?
C78 C77 H77 108.4 . . ?
C78 C77 C79 108.9(3) . . ?
C79 C77 H77 108.4 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C72 C80 H80 107.2 . . ?
C81 C80 C72 112.2(4) . . ?
C81 C80 H80 107.2 . . ?
C82 C80 C72 112.2(4) . . ?
C82 C80 H80 107.2 . . ?
C82 C80 C81 110.6(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 N4 117.9(3) . . ?
C84 C83 C88 122.6(3) . . ?
C88 C83 N4 119.5(3) . . ?
C83 C84 C85 117.0(3) . . ?
C83 C84 C92 122.4(3) . . ?
C85 C84 C92 120.6(3) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 C84 121.0(4) . . ?
C86 C85 H85 119.5 . . ?
C85 C86 H86 119.6 . . ?
C87 C86 C85 120.7(4) . . ?
C87 C86 H86 119.6 . . ?
C86 C87 H87 119.5 . . ?
C86 C87 C88 121.1(3) . . ?
C88 C87 H87 119.5 . . ?
C83 C88 C89 122.5(3) . . ?
C87 C88 C83 117.5(4) . . ?
C87 C88 C89 120.0(3) . . ?
C88 C89 H89 107.6 . . ?
C88 C89 C90 112.7(3) . . ?
C88 C89 C91 112.0(4) . . ?
C90 C89 H89 107.6 . . ?
C91 C89 H89 107.6 . . ?
C91 C89 C90 109.2(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C84 C92 H92 106.7 . . ?
C93 C92 C84 112.4(4) . . ?
C93 C92 H92 106.7 . . ?
C93 C92 C94 112.3(5) . . ?
C94 C92 C84 111.6(4) . . ?
C94 C92 H92 106.7 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
F2 B2 N3 114.4(3) . . ?
F2 B2 N4 114.6(3) . . ?
N3 B2 N4 131.0(2) . . ?
C95 N5 C118 115.6(2) . . ?
C95 N5 B3 129.03(19) . . ?
B3 N5 C118 115.35(19) . . ?
C102 N6 C130 114.6(2) . . ?
B3 N6 C102 129.0(2) . . ?
B3 N6 C130 116.4(2) . . ?
C96 C95 N5 120.4(2) . . ?
C96 C95 C100 117.7(2) . . ?
C100 C95 N5 121.9(2) . . ?
C95 C96 H96 118.3 . . ?
C95 C96 C97 123.3(2) . . ?
C97 C96 H96 118.3 . . ?
C96 C97 C110 119.5(2) . . ?
C98 C97 C96 117.9(2) . . ?
C98 C97 C110 122.6(2) . . ?
C97 C98 H98 120.5 . . ?
C99 C98 C97 119.1(2) . . ?
C99 C98 H98 120.5 . . ?
C98 C99 C100 122.8(2) . . ?
C98 C99 C107 126.6(2) . . ?
C100 C99 C107 110.6(2) . . ?
C95 C100 C101 132.0(2) . . ?
C99 C100 C95 119.2(2) . . ?
C99 C100 C101 108.8(2) . . ?
C102 C101 C100 132.9(2) . . ?
C102 C101 C106 119.2(2) . . ?
C106 C101 C100 107.9(2) . . ?
C101 C102 N6 121.6(2) . . ?
C103 C102 N6 120.1(2) . . ?
C103 C102 C101 118.2(2) . . ?
C102 C103 H103 118.6 . . ?
C102 C103 C104 122.9(3) . . ?
C104 C103 H103 118.6 . . ?
C103 C104 C114 118.5(3) . . ?
C105 C104 C103 118.3(3) . . ?
C105 C104 C114 123.1(2) . . ?
C104 C105 H105 120.1 . . ?
C104 C105 C106 119.8(2) . . ?
C106 C105 H105 120.1 . . ?
C101 C106 C107 111.1(2) . . ?
C105 C106 C101 121.6(3) . . ?
C105 C106 C107 127.3(2) . . ?
C99 C107 C108 111.4(2) . . ?
C99 C107 C109 110.9(2) . . ?
C106 C107 C99 101.5(2) . . ?
C106 C107 C108 112.0(2) . . ?
C106 C107 C109 110.4(2) . . ?
C108 C107 C109 110.3(2) . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
C107 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C107 C109 H10D 109.5 . . ?
C107 C109 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C97 C110 C111 110.1(2) . . ?
C97 C110 C112 109.0(2) . . ?
C97 C110 C113 112.3(2) . . ?
C112 C110 C111 108.9(2) . . ?
C113 C110 C111 108.0(2) . . ?
C113 C110 C112 108.5(2) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C115 C114 C104 111.5(3) . . ?
C115 C114 C116 108.8(3) . . ?
C116 C114 C104 109.5(3) . . ?
C117 C114 C104 109.4(2) . . ?
C117 C114 C115 108.4(3) . . ?
C117 C114 C116 109.3(4) . . ?
C114 C115 H11J 109.5 . . ?
C114 C115 H11K 109.5 . . ?
C114 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C114 C116 H11M 109.5 . . ?
C114 C116 H11N 109.5 . . ?
C114 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C114 C117 H11P 109.5 . . ?
C114 C117 H11Q 109.5 . . ?
C114 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
C119 C118 N5 118.1(2) . . ?
C119 C118 C123 122.1(2) . . ?
C123 C118 N5 119.8(2) . . ?
C118 C119 C120 117.9(3) . . ?
C118 C119 C127 122.9(2) . . ?
C120 C119 C127 119.2(2) . . ?
C119 C120 H120 119.5 . . ?
C121 C120 C119 121.0(3) . . ?
C121 C120 H120 119.5 . . ?
C120 C121 H121 119.8 . . ?
C120 C121 C122 120.4(2) . . ?
C122 C121 H121 119.8 . . ?
C121 C122 H122 119.8 . . ?
C121 C122 C123 120.4(3) . . ?
C123 C122 H122 119.8 . . ?
C118 C123 C122 118.1(3) . . ?
C118 C123 C124 123.3(2) . . ?
C122 C123 C124 118.6(3) . . ?
C123 C124 H124 107.8 . . ?
C123 C124 C125 111.5(2) . . ?
C123 C124 C126 111.6(3) . . ?
C125 C124 H124 107.8 . . ?
C126 C124 H124 107.8 . . ?
C126 C124 C125 110.1(3) . . ?
C124 C125 H12A 109.5 . . ?
C124 C125 H12B 109.5 . . ?
C124 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C124 C126 H12D 109.5 . . ?
C124 C126 H12E 109.5 . . ?
C124 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C119 C127 H127 108.2 . . ?
C119 C127 C129 112.0(3) . . ?
C128 C127 C119 110.9(3) . . ?
C128 C127 H127 108.2 . . ?
C128 C127 C129 109.2(3) . . ?
C129 C127 H127 108.2 . . ?
C127 C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
C127 C128 H12I 109.5 . . ?
H12G C128 H12H 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C127 C129 H12J 109.5 . . ?
C127 C129 H12K 109.5 . . ?
C127 C129 H12L 109.5 . . ?
H12J C129 H12K 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
C131 C130 N6 119.0(2) . . ?
C131 C130 C135 122.0(3) . . ?
C135 C130 N6 118.9(2) . . ?
C130 C131 C132 118.1(3) . . ?
C130 C131 C139 122.0(3) . . ?
C132 C131 C139 119.9(3) . . ?
C131 C132 H132 119.4 . . ?
C133 C132 C131 121.1(3) . . ?
C133 C132 H132 119.4 . . ?
C132 C133 H133 119.9 . . ?
C132 C133 C134 120.2(3) . . ?
C134 C133 H133 119.9 . . ?
C133 C134 H134 119.5 . . ?
C133 C134 C135 121.0(3) . . ?
C135 C134 H134 119.5 . . ?
C130 C135 C136 122.5(3) . . ?
C134 C135 C130 117.6(3) . . ?
C134 C135 C136 119.9(3) . . ?
C135 C136 H136 108.3 . . ?
C135 C136 C137 111.6(2) . . ?
C135 C136 C138 110.1(2) . . ?
C137 C136 H136 108.3 . . ?
C137 C136 C138 110.2(3) . . ?
C138 C136 H136 108.3 . . ?
C136 C137 H13A 109.5 . . ?
C136 C137 H13B 109.5 . . ?
C136 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C136 C138 H13D 109.5 . . ?
C136 C138 H13E 109.5 . . ?
C136 C138 H13F 109.5 . . ?
H13D C138 H13E 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C131 C139 H139 107.7 . . ?
C131 C139 C141 112.5(3) . . ?
C140 C139 C131 110.3(3) . . ?
C140 C139 H139 107.7 . . ?
C140 C139 C141 110.7(3) . . ?
C141 C139 H139 107.7 . . ?
C139 C140 H14D 109.5 . . ?
C139 C140 H14E 109.5 . . ?
C139 C140 H14F 109.5 . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
C139 C141 H14G 109.5 . . ?
C139 C141 H14H 109.5 . . ?
C139 C141 H14I 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
F3 B3 N5 114.0(2) . . ?
F3 B3 N6 114.2(2) . . ?
N6 B3 N5 131.7(2) . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C143 C142 H142 120.0 . . ?
C143 C142 C147 120.0 . . ?
C147 C142 H142 120.0 . . ?
C142 C147 H147 120.0 . . ?
C146 C147 C142 120.0 . . ?
C146 C147 H147 120.0 . . ?
C147 C146 H146 120.0 . . ?
C147 C146 C145 120.0 . . ?
C145 C146 H146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H144 120.0 . . ?
C153 C148 H148 120.0 . . ?
C153 C148 C149 120.0 . . ?
C149 C148 H148 120.0 . . ?
C148 C153 H153 120.0 . . ?
C152 C153 C148 120.0 . . ?
C152 C153 H153 120.0 . . ?
C153 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C151 C152 H152 120.0 . . ?
C152 C151 H151 120.0 . . ?
C152 C151 C150 120.0 . . ?
C150 C151 H151 120.0 . . ?
C151 C150 H150 120.0 . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H150 120.0 . . ?
C148 C149 H149 120.0 . . ?
C150 C149 C148 120.0 . . ?
C150 C149 H149 120.0 . . ?
C250 C251 H251 120.0 . . ?
C250 C251 C252 120.0 . . ?
C252 C251 H251 120.0 . . ?
C251 C250 H250 120.0 . . ?
C251 C250 C249 120.0 . . ?
C249 C250 H250 120.0 . . ?
C250 C249 H249 120.0 . . ?
C248 C249 C250 120.0 . . ?
C248 C249 H249 120.0 . . ?
C249 C248 H248 120.0 . . ?
C253 C248 C249 120.0 . . ?
C253 C248 H248 120.0 . . ?
C248 C253 H253 120.0 . . ?
C252 C253 C248 120.0 . . ?
C252 C253 H253 120.0 . . ?
C251 C252 H252 120.0 . . ?
C253 C252 C251 120.0 . . ?
C253 C252 H252 120.0 . . ?
C159 C154 H154 120.0 . . ?
C159 C154 C155 120.0 . . ?
C155 C154 H154 120.0 . . ?
C154 C159 H159 120.0 . . ?
C154 C159 C158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C157 C158 C159 120.0 . . ?
C157 C158 H158 120.0 . . ?
C158 C157 H157 120.0 . . ?
C158 C157 C156 120.0 . . ?
C156 C157 H157 120.0 . . ?
C157 C156 H156 120.0 . . ?
C155 C156 C157 120.0 . . ?
C155 C156 H156 120.0 . . ?
C154 C155 H155 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C165 C160 H160 120.0 . . ?
C165 C160 C161 120.0 . . ?
C161 C160 H160 120.0 . . ?
C160 C165 H165 120.0 . . ?
C164 C165 C160 120.0 . . ?
C164 C165 H165 120.0 . . ?
C165 C164 H164 120.0 . . ?
C165 C164 C163 120.0 . . ?
C163 C164 H164 120.0 . . ?
C164 C163 H163 120.0 . . ?
C162 C163 C164 120.0 . . ?
C162 C163 H163 120.0 . . ?
C163 C162 H162 120.0 . . ?
C163 C162 C161 120.0 . . ?
C161 C162 H162 120.0 . . ?
C160 C161 H161 120.0 . . ?
C162 C161 C160 120.0 . . ?
C162 C161 H161 120.0 . . ?
C264 C265 H265 120.0 . . ?
C264 C265 C260 120.0 . . ?
C260 C265 H265 120.0 . . ?
C265 C264 H264 120.0 . . ?
C263 C264 C265 120.0 . . ?
C263 C264 H264 120.0 . . ?
C264 C263 H263 120.0 . . ?
C264 C263 C262 120.0 . . ?
C262 C263 H263 120.0 . . ?
C263 C262 H262 120.0 . . ?
C263 C262 C261 120.0 . . ?
C261 C262 H262 120.0 . . ?
C262 C261 H261 120.0 . . ?
C260 C261 C262 120.0 . . ?
C260 C261 H261 120.0 . . ?
C265 C260 H260 120.0 . . ?
C261 C260 C265 120.0 . . ?
C261 C260 H260 120.0 . . ?
C170 C169 H169 120.0 . . ?
C170 C169 C168 120.0 . . ?
C168 C169 H169 120.0 . . ?
C169 C170 H170 120.0 . . ?
C171 C170 C169 120.0 . . ?
C171 C170 H170 120.0 . . ?
C170 C171 H171 120.0 . . ?
C170 C171 C166 120.0 . . ?
C166 C171 H171 120.0 . . ?
C171 C166 H166 120.0 . . ?
C171 C166 C167 120.0 . . ?
C167 C166 H166 120.0 . . ?
C166 C167 H167 120.0 . . ?
C166 C167 C168 120.0 . . ?
C168 C167 H167 120.0 . . ?
C169 C168 H168 120.0 . . ?
C167 C168 C169 120.0 . . ?
C167 C168 H168 120.0 . . ?
C177 C172 H172 120.0 . . ?
C177 C172 C173 120.0 . . ?
C173 C172 H172 120.0 . . ?
C172 C177 H177 120.0 . . ?
C176 C177 C172 120.0 . . ?
C176 C177 H177 120.0 . . ?
C177 C176 H176 120.0 . . ?
C175 C176 C177 120.0 . . ?
C175 C176 H176 120.0 . . ?
C176 C175 H175 120.0 . . ?
C176 C175 C174 120.0 . . ?
C174 C175 H175 120.0 . . ?
C175 C174 H174 120.0 . . ?
C173 C174 C175 120.0 . . ?
C173 C174 H174 120.0 . . ?
C172 C173 H173 120.0 . . ?
C174 C173 C172 120.0 . . ?
C174 C173 H173 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.348(3) . ?
N1 C1 1.419(3) . ?
N1 C24 1.459(3) . ?
N1 B1 1.428(4) . ?
N2 C8 1.417(3) . ?
N2 C36 1.452(4) . ?
N2 B1 1.428(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.400(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(4) . ?
C3 C4 1.389(4) . ?
C3 C16 1.535(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 C6 1.398(4) . ?
C5 C13 1.524(3) . ?
C6 C7 1.477(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.395(4) . ?
C8 C9 1.399(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(4) . ?
C10 C11 1.388(4) . ?
C10 C20 1.533(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 C13 1.513(4) . ?
C13 C14 1.534(5) . ?
C13 C15 1.533(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(4) . ?
C16 C18 1.540(4) . ?
C16 C19 1.530(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.511(5) . ?
C20 C22 1.522(6) . ?
C20 C23 1.539(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.392(4) . ?
C24 C29 1.402(4) . ?
C25 C26 1.405(4) . ?
C25 C33 1.516(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(4) . ?
C29 C30 1.516(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.511(6) . ?
C30 C32 1.542(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.535(5) . ?
C33 C35 1.530(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.402(4) . ?
C36 C41 1.400(4) . ?
C37 C38 1.400(4) . ?
C37 C45 1.515(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.400(4) . ?
C41 C42 1.516(4) . ?
C42 H42 1.0000 . ?
C42 C43 1.538(4) . ?
C42 C44 1.539(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.522(5) . ?
C45 C47 1.513(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
F2 B2 1.339(4) . ?
N3 C48 1.418(3) . ?
N3 C71 1.451(4) . ?
N3 B2 1.423(4) . ?
N4 C55 1.415(4) . ?
N4 C83 1.454(4) . ?
N4 B2 1.431(5) . ?
C48 C49 1.395(4) . ?
C48 C53 1.402(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(4) . ?
C50 C51 1.398(4) . ?
C50 C63 1.537(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(4) . ?
C52 C53 1.397(4) . ?
C52 C60 1.524(4) . ?
C53 C54 1.467(4) . ?
C54 C55 1.408(4) . ?
C54 C59 1.386(4) . ?
C55 C56 1.391(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.401(5) . ?
C57 C58 1.390(5) . ?
C57 C67 1.530(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(4) . ?
C59 C60 1.516(4) . ?
C60 C61 1.532(3) . ?
C60 C62 1.525(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.476(6) . ?
C63 C65 1.524(5) . ?
C63 C66 1.565(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.487(6) . ?
C67 C68A 1.515(6) . ?
C67 C69 1.640(5) . ?
C67 C69A 1.612(6) . ?
C67 C70 1.487(6) . ?
C67 C70A 1.509(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71 C72 1.392(5) . ?
C71 C76 1.404(4) . ?
C72 C73 1.407(5) . ?
C72 C80 1.525(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.379(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.396(5) . ?
C76 C77 1.516(5) . ?
C77 H77 1.0000 . ?
C77 C78 1.528(4) . ?
C77 C79 1.532(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80 1.0000 . ?
C80 C81 1.514(6) . ?
C80 C82 1.509(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.395(5) . ?
C83 C88 1.399(4) . ?
C84 C85 1.398(5) . ?
C84 C92 1.525(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.382(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.357(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.397(5) . ?
C88 C89 1.512(6) . ?
C89 H89 1.0000 . ?
C89 C90 1.536(6) . ?
C89 C91 1.533(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92 1.0000 . ?
C92 C93 1.510(8) . ?
C92 C94 1.517(7) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
F3 B3 1.344(3) . ?
N5 C95 1.425(3) . ?
N5 C118 1.464(3) . ?
N5 B3 1.428(4) . ?
N6 C102 1.431(3) . ?
N6 C130 1.457(3) . ?
N6 B3 1.427(3) . ?
C95 C96 1.389(4) . ?
C95 C100 1.406(3) . ?
C96 H96 0.9500 . ?
C96 C97 1.406(4) . ?
C97 C98 1.405(3) . ?
C97 C110 1.532(4) . ?
C98 H98 0.9500 . ?
C98 C99 1.375(4) . ?
C99 C100 1.396(4) . ?
C99 C107 1.529(3) . ?
C100 C101 1.470(4) . ?
C101 C102 1.398(4) . ?
C101 C106 1.410(3) . ?
C102 C103 1.398(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.407(4) . ?
C104 C105 1.387(4) . ?
C104 C114 1.539(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.395(4) . ?
C106 C107 1.510(4) . ?
C107 C108 1.535(4) . ?
C107 C109 1.535(4) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 C111 1.537(4) . ?
C110 C112 1.535(4) . ?
C110 C113 1.533(4) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 C115 1.538(5) . ?
C114 C116 1.539(6) . ?
C114 C117 1.528(5) . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 C119 1.392(4) . ?
C118 C123 1.394(4) . ?
C119 C120 1.404(4) . ?
C119 C127 1.522(4) . ?
C120 H120 0.9500 . ?
C120 C121 1.373(5) . ?
C121 H121 0.9500 . ?
C121 C122 1.384(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.405(3) . ?
C123 C124 1.518(4) . ?
C124 H124 1.0000 . ?
C124 C125 1.532(5) . ?
C124 C126 1.518(5) . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C127 H127 1.0000 . ?
C127 C128 1.521(5) . ?
C127 C129 1.531(5) . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C129 H12L 0.9800 . ?
C130 C131 1.393(4) . ?
C130 C135 1.406(4) . ?
C131 C132 1.394(4) . ?
C131 C139 1.514(4) . ?
C132 H132 0.9500 . ?
C132 C133 1.373(5) . ?
C133 H133 0.9500 . ?
C133 C134 1.390(5) . ?
C134 H134 0.9500 . ?
C134 C135 1.393(4) . ?
C135 C136 1.516(4) . ?
C136 H136 1.0000 . ?
C136 C137 1.532(4) . ?
C136 C138 1.536(4) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C139 H139 1.0000 . ?
C139 C140 1.513(5) . ?
C139 C141 1.527(4) . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
C143 H143 0.9500 . ?
C143 C142 1.3900 . ?
C143 C144 1.3900 . ?
C142 H142 0.9500 . ?
C142 C147 1.3900 . ?
C147 H147 0.9500 . ?
C147 C146 1.3900 . ?
C146 H146 0.9500 . ?
C146 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C148 H148 0.9500 . ?
C148 C153 1.3900 . ?
C148 C149 1.3900 . ?
C153 H153 0.9500 . ?
C153 C152 1.3900 . ?
C152 H152 0.9500 . ?
C152 C151 1.3900 . ?
C151 H151 0.9500 . ?
C151 C150 1.3900 . ?
C150 H150 0.9500 . ?
C150 C149 1.3900 . ?
C149 H149 0.9500 . ?
C251 H251 0.9500 . ?
C251 C250 1.3900 . ?
C251 C252 1.3900 . ?
C250 H250 0.9500 . ?
C250 C249 1.3900 . ?
C249 H249 0.9500 . ?
C249 C248 1.3900 . ?
C248 H248 0.9500 . ?
C248 C253 1.3900 . ?
C253 H253 0.9500 . ?
C253 C252 1.3900 . ?
C252 H252 0.9500 . ?
C154 H154 0.9500 . ?
C154 C159 1.3900 . ?
C154 C155 1.3900 . ?
C159 H159 0.9500 . ?
C159 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C156 1.3900 . ?
C156 H156 0.9500 . ?
C156 C155 1.3900 . ?
C155 H155 0.9500 . ?
C160 H160 0.9500 . ?
C160 C165 1.3900 . ?
C160 C161 1.3900 . ?
C165 H165 0.9500 . ?
C165 C164 1.3900 . ?
C164 H164 0.9500 . ?
C164 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C162 1.3900 . ?
C162 H162 0.9500 . ?
C162 C161 1.3900 . ?
C161 H161 0.9500 . ?
C265 H265 0.9500 . ?
C265 C264 1.3900 . ?
C265 C260 1.3900 . ?
C264 H264 0.9500 . ?
C264 C263 1.3900 . ?
C263 H263 0.9500 . ?
C263 C262 1.3900 . ?
C262 H262 0.9500 . ?
C262 C261 1.3900 . ?
C261 H261 0.9500 . ?
C261 C260 1.3900 . ?
C260 H260 0.9500 . ?
C169 H169 0.9500 . ?
C169 C170 1.3900 . ?
C169 C168 1.3900 . ?
C170 H170 0.9500 . ?
C170 C171 1.3900 . ?
C171 H171 0.9500 . ?
C171 C166 1.3900 . ?
C166 H166 0.9500 . ?
C166 C167 1.3900 . ?
C167 H167 0.9500 . ?
C167 C168 1.3900 . ?
C168 H168 0.9500 . ?
C172 H172 0.9500 . ?
C172 C177 1.3900 . ?
C172 C173 1.3900 . ?
C177 H177 0.9500 . ?
C177 C176 1.3900 . ?
C176 H176 0.9500 . ?
C176 C175 1.3900 . ?
C175 H175 0.9500 . ?
C175 C174 1.3900 . ?
C174 H174 0.9500 . ?
C174 C173 1.3900 . ?
C173 H173 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 178.3(2) . . . . ?
N1 C1 C6 C5 -176.7(2) . . . . ?
N1 C1 C6 C7 0.5(5) . . . . ?
N1 C24 C25 C26 179.5(3) . . . . ?
N1 C24 C25 C33 -1.6(4) . . . . ?
N1 C24 C29 C28 178.6(3) . . . . ?
N1 C24 C29 C30 -2.3(4) . . . . ?
N2 C8 C9 C10 176.1(3) . . . . ?
N2 C36 C37 C38 175.9(2) . . . . ?
N2 C36 C37 C45 -4.7(3) . . . . ?
N2 C36 C41 C40 -176.3(2) . . . . ?
N2 C36 C41 C42 3.7(3) . . . . ?
C1 N1 C24 C25 97.0(3) . . . . ?
C1 N1 C24 C29 -83.1(3) . . . . ?
C1 N1 B1 F1 -170.9(2) . . . . ?
C1 N1 B1 N2 9.0(5) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C16 179.6(2) . . . . ?
C1 C6 C7 C8 6.5(5) . . . . ?
C1 C6 C7 C12 -176.4(3) . . . . ?
C2 C1 C6 C5 2.8(4) . . . . ?
C2 C1 C6 C7 180.0(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C2 C3 C16 C17 -57.2(3) . . . . ?
C2 C3 C16 C18 63.0(3) . . . . ?
C2 C3 C16 C19 -177.2(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C3 C4 C5 C13 -179.3(3) . . . . ?
C4 C3 C16 C17 123.2(3) . . . . ?
C4 C3 C16 C18 -116.6(3) . . . . ?
C4 C3 C16 C19 3.2(4) . . . . ?
C4 C5 C6 C1 -2.6(4) . . . . ?
C4 C5 C6 C7 179.6(3) . . . . ?
C4 C5 C13 C12 179.7(3) . . . . ?
C4 C5 C13 C14 60.1(4) . . . . ?
C4 C5 C13 C15 -62.3(4) . . . . ?
C5 C6 C7 C8 -176.1(3) . . . . ?
C5 C6 C7 C12 1.1(3) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C6 C5 C13 C12 -0.2(3) . . . . ?
C6 C5 C13 C14 -119.8(3) . . . . ?
C6 C5 C13 C15 117.8(3) . . . . ?
C6 C7 C8 N2 1.4(5) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C6 C7 C12 C11 -180.0(3) . . . . ?
C6 C7 C12 C13 -1.2(3) . . . . ?
C7 C8 C9 C10 -3.1(5) . . . . ?
C7 C12 C13 C5 0.9(3) . . . . ?
C7 C12 C13 C14 119.3(3) . . . . ?
C7 C12 C13 C15 -117.3(3) . . . . ?
C8 N2 C36 C37 -82.7(3) . . . . ?
C8 N2 C36 C41 93.7(3) . . . . ?
C8 N2 B1 F1 -174.3(2) . . . . ?
C8 N2 B1 N1 5.9(5) . . . . ?
C8 C7 C12 C11 -2.4(5) . . . . ?
C8 C7 C12 C13 176.3(3) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C8 C9 C10 C20 -179.1(3) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C9 C10 C20 C21 179.7(4) . . . . ?
C9 C10 C20 C22 58.1(5) . . . . ?
C9 C10 C20 C23 -60.6(5) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C10 C11 C12 C13 -178.3(3) . . . . ?
C11 C10 C20 C21 -0.4(6) . . . . ?
C11 C10 C20 C22 -121.9(4) . . . . ?
C11 C10 C20 C23 119.3(4) . . . . ?
C11 C12 C13 C5 179.5(3) . . . . ?
C11 C12 C13 C14 -62.1(4) . . . . ?
C11 C12 C13 C15 61.3(4) . . . . ?
C12 C7 C8 N2 -175.5(3) . . . . ?
C12 C7 C8 C9 3.8(4) . . . . ?
C13 C5 C6 C1 177.3(3) . . . . ?
C13 C5 C6 C7 -0.5(3) . . . . ?
C16 C3 C4 C5 -179.3(3) . . . . ?
C20 C10 C11 C12 -179.4(3) . . . . ?
C24 N1 C1 C2 -11.2(4) . . . . ?
C24 N1 C1 C6 168.2(2) . . . . ?
C24 N1 B1 F1 9.6(3) . . . . ?
C24 N1 B1 N2 -170.6(3) . . . . ?
C24 C25 C26 C27 1.1(5) . . . . ?
C24 C25 C33 C34 -116.0(3) . . . . ?
C24 C25 C33 C35 120.3(3) . . . . ?
C24 C29 C30 C31 111.6(3) . . . . ?
C24 C29 C30 C32 -124.6(3) . . . . ?
C25 C24 C29 C28 -1.5(4) . . . . ?
C25 C24 C29 C30 177.7(3) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C26 C25 C33 C34 62.9(4) . . . . ?
C26 C25 C33 C35 -60.8(4) . . . . ?
C26 C27 C28 C29 -2.4(5) . . . . ?
C27 C28 C29 C24 2.9(5) . . . . ?
C27 C28 C29 C30 -176.3(3) . . . . ?
C28 C29 C30 C31 -69.2(4) . . . . ?
C28 C29 C30 C32 54.6(4) . . . . ?
C29 C24 C25 C26 -0.5(4) . . . . ?
C29 C24 C25 C33 178.4(3) . . . . ?
C33 C25 C26 C27 -177.8(3) . . . . ?
C36 N2 C8 C7 172.3(3) . . . . ?
C36 N2 C8 C9 -6.9(4) . . . . ?
C36 N2 B1 F1 2.8(4) . . . . ?
C36 N2 B1 N1 -177.1(3) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C36 C37 C45 C46 126.1(4) . . . . ?
C36 C37 C45 C47 -109.6(4) . . . . ?
C36 C41 C42 C43 -123.0(3) . . . . ?
C36 C41 C42 C44 115.2(3) . . . . ?
C37 C36 C41 C40 0.0(3) . . . . ?
C37 C36 C41 C42 180.0(2) . . . . ?
C37 C38 C39 C40 1.0(4) . . . . ?
C38 C37 C45 C46 -54.6(4) . . . . ?
C38 C37 C45 C47 69.8(4) . . . . ?
C38 C39 C40 C41 -1.4(4) . . . . ?
C39 C40 C41 C36 0.9(4) . . . . ?
C39 C40 C41 C42 -179.1(2) . . . . ?
C40 C41 C42 C43 56.9(3) . . . . ?
C40 C41 C42 C44 -64.9(3) . . . . ?
C41 C36 C37 C38 -0.4(3) . . . . ?
C41 C36 C37 C45 179.0(2) . . . . ?
C45 C37 C38 C39 -179.5(3) . . . . ?
B1 N1 C1 C2 169.2(3) . . . . ?
B1 N1 C1 C6 -11.3(4) . . . . ?
B1 N1 C24 C25 -83.4(3) . . . . ?
B1 N1 C24 C29 96.5(3) . . . . ?
B1 N2 C8 C7 -10.6(4) . . . . ?
B1 N2 C8 C9 170.2(3) . . . . ?
B1 N2 C36 C37 99.8(3) . . . . ?
B1 N2 C36 C41 -83.7(3) . . . . ?
N3 C48 C49 C50 -178.2(2) . . . . ?
N3 C48 C53 C52 176.3(2) . . . . ?
N3 C48 C53 C54 -1.5(4) . . . . ?
N3 C71 C72 C73 -178.7(3) . . . . ?
N3 C71 C72 C80 -1.1(5) . . . . ?
N3 C71 C76 C75 178.7(3) . . . . ?
N3 C71 C76 C77 -1.9(4) . . . . ?
N4 C55 C56 C57 -177.7(3) . . . . ?
N4 C83 C84 C85 -177.9(3) . . . . ?
N4 C83 C84 C92 1.8(5) . . . . ?
N4 C83 C88 C87 177.8(3) . . . . ?
N4 C83 C88 C89 -2.3(5) . . . . ?
C48 N3 C71 C72 87.8(3) . . . . ?
C48 N3 C71 C76 -91.7(3) . . . . ?
C48 N3 B2 F2 171.6(2) . . . . ?
C48 N3 B2 N4 -7.8(5) . . . . ?
C48 C49 C50 C51 1.6(4) . . . . ?
C48 C49 C50 C63 178.2(2) . . . . ?
C48 C53 C54 C55 -6.9(4) . . . . ?
C48 C53 C54 C59 174.7(2) . . . . ?
C49 C48 C53 C52 -2.2(3) . . . . ?
C49 C48 C53 C54 -179.9(2) . . . . ?
C49 C50 C51 C52 -1.5(4) . . . . ?
C49 C50 C63 C64 -68.3(4) . . . . ?
C49 C50 C63 C65 166.5(3) . . . . ?
C49 C50 C63 C66 52.9(4) . . . . ?
C50 C51 C52 C53 -0.4(4) . . . . ?
C50 C51 C52 C60 177.1(2) . . . . ?
C51 C50 C63 C64 108.2(4) . . . . ?
C51 C50 C63 C65 -17.1(4) . . . . ?
C51 C50 C63 C66 -130.7(3) . . . . ?
C51 C52 C53 C48 2.3(4) . . . . ?
C51 C52 C53 C54 -179.4(2) . . . . ?
C51 C52 C60 C59 -179.0(2) . . . . ?
C51 C52 C60 C61 62.2(3) . . . . ?
C51 C52 C60 C62 -60.2(3) . . . . ?
C52 C53 C54 C55 175.1(3) . . . . ?
C52 C53 C54 C59 -3.2(3) . . . . ?
C53 C48 C49 C50 0.2(4) . . . . ?
C53 C52 C60 C59 -1.2(3) . . . . ?
C53 C52 C60 C61 -120.0(2) . . . . ?
C53 C52 C60 C62 117.6(2) . . . . ?
C53 C54 C55 N4 -0.9(4) . . . . ?
C53 C54 C55 C56 179.9(3) . . . . ?
C53 C54 C59 C58 180.0(2) . . . . ?
C53 C54 C59 C60 2.5(3) . . . . ?
C54 C55 C56 C57 1.5(4) . . . . ?
C54 C59 C60 C52 -0.9(3) . . . . ?
C54 C59 C60 C61 119.0(2) . . . . ?
C54 C59 C60 C62 -118.7(3) . . . . ?
C55 N4 C83 C84 88.8(3) . . . . ?
C55 N4 C83 C88 -89.9(4) . . . . ?
C55 N4 B2 F2 171.8(2) . . . . ?
C55 N4 B2 N3 -8.8(5) . . . . ?
C55 C54 C59 C58 1.4(4) . . . . ?
C55 C54 C59 C60 -176.1(2) . . . . ?
C55 C56 C57 C58 -0.6(5) . . . . ?
C55 C56 C57 C67 178.5(3) . . . . ?
C56 C57 C58 C59 0.0(5) . . . . ?
C56 C57 C67 C68 -51.4(5) . . . . ?
C56 C57 C67 C68A -0.2(8) . . . . ?
C56 C57 C67 C69 63.1(5) . . . . ?
C56 C57 C67 C69A -113.9(5) . . . . ?
C56 C57 C67 C70 178.5(5) . . . . ?
C56 C57 C67 C70A 134.6(6) . . . . ?
C57 C58 C59 C54 -0.5(4) . . . . ?
C57 C58 C59 C60 176.6(3) . . . . ?
C58 C57 C67 C68 127.6(5) . . . . ?
C58 C57 C67 C68A 178.9(7) . . . . ?
C58 C57 C67 C69 -117.9(4) . . . . ?
C58 C57 C67 C69A 65.1(6) . . . . ?
C58 C57 C67 C70 -2.4(6) . . . . ?
C58 C57 C67 C70A -46.4(7) . . . . ?
C58 C59 C60 C52 -178.2(3) . . . . ?
C58 C59 C60 C61 -58.3(3) . . . . ?
C58 C59 C60 C62 64.0(4) . . . . ?
C59 C54 C55 N4 177.3(2) . . . . ?
C59 C54 C55 C56 -1.9(4) . . . . ?
C60 C52 C53 C48 -175.6(2) . . . . ?
C60 C52 C53 C54 2.7(3) . . . . ?
C63 C50 C51 C52 -178.0(2) . . . . ?
C67 C57 C58 C59 -179.0(3) . . . . ?
C71 N3 C48 C49 14.0(3) . . . . ?
C71 N3 C48 C53 -164.4(2) . . . . ?
C71 N3 B2 F2 -11.7(3) . . . . ?
C71 N3 B2 N4 168.9(3) . . . . ?
C71 C72 C73 C74 -0.3(6) . . . . ?
C71 C72 C80 C81 131.3(4) . . . . ?
C71 C72 C80 C82 -103.5(4) . . . . ?
C71 C76 C77 C78 124.5(3) . . . . ?
C71 C76 C77 C79 -113.8(4) . . . . ?
C72 C71 C76 C75 -0.8(5) . . . . ?
C72 C71 C76 C77 178.7(3) . . . . ?
C72 C73 C74 C75 -0.1(7) . . . . ?
C73 C72 C80 C81 -51.2(6) . . . . ?
C73 C72 C80 C82 74.0(5) . . . . ?
C73 C74 C75 C76 0.1(6) . . . . ?
C74 C75 C76 C71 0.3(5) . . . . ?
C74 C75 C76 C77 -179.1(3) . . . . ?
C75 C76 C77 C78 -56.1(4) . . . . ?
C75 C76 C77 C79 65.7(4) . . . . ?
C76 C71 C72 C73 0.8(5) . . . . ?
C76 C71 C72 C80 178.3(4) . . . . ?
C80 C72 C73 C74 -178.0(4) . . . . ?
C83 N4 C55 C54 -167.0(2) . . . . ?
C83 N4 C55 C56 12.1(4) . . . . ?
C83 N4 B2 F2 -8.9(4) . . . . ?
C83 N4 B2 N3 170.5(3) . . . . ?
C83 C84 C85 C86 -0.3(6) . . . . ?
C83 C84 C92 C93 -101.8(5) . . . . ?
C83 C84 C92 C94 131.0(5) . . . . ?
C83 C88 C89 C90 -113.6(4) . . . . ?
C83 C88 C89 C91 122.8(4) . . . . ?
C84 C83 C88 C87 -0.8(5) . . . . ?
C84 C83 C88 C89 179.1(3) . . . . ?
C84 C85 C86 C87 -0.2(7) . . . . ?
C85 C84 C92 C93 77.9(5) . . . . ?
C85 C84 C92 C94 -49.4(6) . . . . ?
C85 C86 C87 C88 0.1(7) . . . . ?
C86 C87 C88 C83 0.3(6) . . . . ?
C86 C87 C88 C89 -179.6(4) . . . . ?
C87 C88 C89 C90 66.2(5) . . . . ?
C87 C88 C89 C91 -57.3(5) . . . . ?
C88 C83 C84 C85 0.8(5) . . . . ?
C88 C83 C84 C92 -179.5(4) . . . . ?
C92 C84 C85 C86 -180.0(4) . . . . ?
B2 N3 C48 C49 -169.3(2) . . . . ?
B2 N3 C48 C53 12.3(4) . . . . ?
B2 N3 C71 C72 -89.4(3) . . . . ?
B2 N3 C71 C76 91.2(3) . . . . ?
B2 N4 C55 C54 12.3(4) . . . . ?
B2 N4 C55 C56 -168.6(3) . . . . ?
B2 N4 C83 C84 -90.7(4) . . . . ?
B2 N4 C83 C88 90.6(3) . . . . ?
N5 C95 C96 C97 178.5(2) . . . . ?
N5 C95 C100 C99 -177.1(2) . . . . ?
N5 C95 C100 C101 0.4(4) . . . . ?
N5 C118 C119 C120 179.3(2) . . . . ?
N5 C118 C119 C127 -2.7(4) . . . . ?
N5 C118 C123 C122 179.2(2) . . . . ?
N5 C118 C123 C124 -2.3(4) . . . . ?
N6 C102 C103 C104 177.1(3) . . . . ?
N6 C130 C131 C132 176.8(2) . . . . ?
N6 C130 C131 C139 -4.1(3) . . . . ?
N6 C130 C135 C134 -176.7(2) . . . . ?
N6 C130 C135 C136 3.3(3) . . . . ?
C95 N5 C118 C119 -84.0(3) . . . . ?
C95 N5 C118 C123 96.5(3) . . . . ?
C95 N5 B3 F3 -170.7(2) . . . . ?
C95 N5 B3 N6 10.7(5) . . . . ?
C95 C96 C97 C98 -1.1(4) . . . . ?
C95 C96 C97 C110 179.1(2) . . . . ?
C95 C100 C101 C102 6.2(5) . . . . ?
C95 C100 C101 C106 -175.2(3) . . . . ?
C96 C95 C100 C99 1.9(4) . . . . ?
C96 C95 C100 C101 179.4(2) . . . . ?
C96 C97 C98 C99 1.4(4) . . . . ?
C96 C97 C110 C111 -56.6(3) . . . . ?
C96 C97 C110 C112 62.8(3) . . . . ?
C96 C97 C110 C113 -176.9(2) . . . . ?
C97 C98 C99 C100 0.0(4) . . . . ?
C97 C98 C99 C107 -177.9(2) . . . . ?
C98 C97 C110 C111 123.7(3) . . . . ?
C98 C97 C110 C112 -116.9(3) . . . . ?
C98 C97 C110 C113 3.4(4) . . . . ?
C98 C99 C100 C95 -1.7(4) . . . . ?
C98 C99 C100 C101 -179.7(2) . . . . ?
C98 C99 C107 C106 178.2(3) . . . . ?
C98 C99 C107 C108 58.8(4) . . . . ?
C98 C99 C107 C109 -64.5(4) . . . . ?
C99 C100 C101 C102 -176.1(3) . . . . ?
C99 C100 C101 C106 2.5(3) . . . . ?
C100 C95 C96 C97 -0.5(4) . . . . ?
C100 C99 C107 C106 0.1(3) . . . . ?
C100 C99 C107 C108 -119.2(3) . . . . ?
C100 C99 C107 C109 117.4(3) . . . . ?
C100 C101 C102 N6 2.7(4) . . . . ?
C100 C101 C102 C103 -179.1(3) . . . . ?
C100 C101 C106 C105 179.1(2) . . . . ?
C100 C101 C106 C107 -2.4(3) . . . . ?
C101 C102 C103 C104 -1.1(4) . . . . ?
C101 C106 C107 C99 1.4(3) . . . . ?
C101 C106 C107 C108 120.3(2) . . . . ?
C101 C106 C107 C109 -116.3(2) . . . . ?
C102 N6 C130 C131 -82.7(3) . . . . ?
C102 N6 C130 C135 94.2(2) . . . . ?
C102 N6 B3 F3 -173.4(2) . . . . ?
C102 N6 B3 N5 5.3(5) . . . . ?
C102 C101 C106 C105 -2.1(4) . . . . ?
C102 C101 C106 C107 176.4(2) . . . . ?
C102 C103 C104 C105 -0.7(4) . . . . ?
C102 C103 C104 C114 178.8(3) . . . . ?
C103 C104 C105 C106 1.2(4) . . . . ?
C103 C104 C114 C115 177.4(3) . . . . ?
C103 C104 C114 C116 56.9(4) . . . . ?
C103 C104 C114 C117 -62.8(4) . . . . ?
C104 C105 C106 C101 0.2(4) . . . . ?
C104 C105 C106 C107 -178.0(3) . . . . ?
C105 C104 C114 C115 -3.1(5) . . . . ?
C105 C104 C114 C116 -123.6(4) . . . . ?
C105 C104 C114 C117 116.7(3) . . . . ?
C105 C106 C107 C99 179.8(3) . . . . ?
C105 C106 C107 C108 -61.3(3) . . . . ?
C105 C106 C107 C109 62.1(4) . . . . ?
C106 C101 C102 N6 -175.8(2) . . . . ?
C106 C101 C102 C103 2.5(4) . . . . ?
C107 C99 C100 C95 176.5(2) . . . . ?
C107 C99 C100 C101 -1.6(3) . . . . ?
C110 C97 C98 C99 -178.9(2) . . . . ?
C114 C104 C105 C106 -178.3(3) . . . . ?
C118 N5 C95 C96 -11.2(3) . . . . ?
C118 N5 C95 C100 167.7(2) . . . . ?
C118 N5 B3 F3 9.4(3) . . . . ?
C118 N5 B3 N6 -169.2(3) . . . . ?
C118 C119 C120 C121 1.4(4) . . . . ?
C118 C119 C127 C128 -124.2(3) . . . . ?
C118 C119 C127 C129 113.5(3) . . . . ?
C118 C123 C124 C125 117.4(3) . . . . ?
C118 C123 C124 C126 -119.0(3) . . . . ?
C119 C118 C123 C122 -0.3(4) . . . . ?
C119 C118 C123 C124 178.2(3) . . . . ?
C119 C120 C121 C122 -0.2(5) . . . . ?
C120 C119 C127 C128 53.9(4) . . . . ?
C120 C119 C127 C129 -68.5(4) . . . . ?
C120 C121 C122 C123 -1.4(5) . . . . ?
C121 C122 C123 C118 1.6(4) . . . . ?
C121 C122 C123 C124 -177.0(3) . . . . ?
C122 C123 C124 C125 -64.2(4) . . . . ?
C122 C123 C124 C126 59.4(4) . . . . ?
C123 C118 C119 C120 -1.2(4) . . . . ?
C123 C118 C119 C127 176.9(3) . . . . ?
C127 C119 C120 C121 -176.7(3) . . . . ?
C130 N6 C102 C101 170.7(2) . . . . ?
C130 N6 C102 C103 -7.5(3) . . . . ?
C130 N6 B3 F3 4.2(3) . . . . ?
C130 N6 B3 N5 -177.1(3) . . . . ?
C130 C131 C132 C133 -0.2(4) . . . . ?
C130 C131 C139 C140 -106.2(4) . . . . ?
C130 C131 C139 C141 129.7(3) . . . . ?
C130 C135 C136 C137 -122.5(3) . . . . ?
C130 C135 C136 C138 114.9(3) . . . . ?
C131 C130 C135 C134 0.1(3) . . . . ?
C131 C130 C135 C136 180.0(2) . . . . ?
C131 C132 C133 C134 0.3(4) . . . . ?
C132 C131 C139 C140 72.9(4) . . . . ?
C132 C131 C139 C141 -51.2(4) . . . . ?
C132 C133 C134 C135 -0.2(4) . . . . ?
C133 C134 C135 C130 0.0(4) . . . . ?
C133 C134 C135 C136 -179.9(2) . . . . ?
C134 C135 C136 C137 57.4(3) . . . . ?
C134 C135 C136 C138 -65.2(3) . . . . ?
C135 C130 C131 C132 0.0(3) . . . . ?
C135 C130 C131 C139 179.1(2) . . . . ?
C139 C131 C132 C133 -179.4(3) . . . . ?
B3 N5 C95 C96 168.8(3) . . . . ?
B3 N5 C95 C100 -12.2(4) . . . . ?
B3 N5 C118 C119 96.0(3) . . . . ?
B3 N5 C118 C123 -83.6(3) . . . . ?
B3 N6 C102 C101 -11.7(4) . . . . ?
B3 N6 C102 C103 170.1(3) . . . . ?
B3 N6 C130 C131 99.4(3) . . . . ?
B3 N6 C130 C135 -83.8(3) . . . . ?
C143 C142 C147 C146 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C142 C147 C146 C145 0.0 . . . . ?
C147 C146 C145 C144 0.0 . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C144 C143 C142 C147 0.0 . . . . ?
C148 C153 C152 C151 0.0 . . . . ?
C153 C148 C149 C150 0.0 . . . . ?
C153 C152 C151 C150 0.0 . . . . ?
C152 C151 C150 C149 0.0 . . . . ?
C151 C150 C149 C148 0.0 . . . . ?
C149 C148 C153 C152 0.0 . . . . ?
C251 C250 C249 C248 0.0 . . . . ?
C250 C251 C252 C253 0.0 . . . . ?
C250 C249 C248 C253 0.0 . . . . ?
C249 C248 C253 C252 0.0 . . . . ?
C248 C253 C252 C251 0.0 . . . . ?
C252 C251 C250 C249 0.0 . . . . ?
C154 C159 C158 C157 0.0 . . . . ?
C159 C154 C155 C156 0.0 . . . . ?
C159 C158 C157 C156 0.0 . . . . ?
C158 C157 C156 C155 0.0 . . . . ?
C157 C156 C155 C154 0.0 . . . . ?
C155 C154 C159 C158 0.0 . . . . ?
C160 C165 C164 C163 0.0 . . . . ?
C165 C160 C161 C162 0.0 . . . . ?
C165 C164 C163 C162 0.0 . . . . ?
C164 C163 C162 C161 0.0 . . . . ?
C163 C162 C161 C160 0.0 . . . . ?
C161 C160 C165 C164 0.0 . . . . ?
C265 C264 C263 C262 0.0 . . . . ?
C264 C265 C260 C261 0.0 . . . . ?
C264 C263 C262 C261 0.0 . . . . ?
C263 C262 C261 C260 0.0 . . . . ?
C262 C261 C260 C265 0.0 . . . . ?
C260 C265 C264 C263 0.0 . . . . ?
C169 C170 C171 C166 0.0 . . . . ?
C170 C169 C168 C167 0.0 . . . . ?
C170 C171 C166 C167 0.0 . . . . ?
C171 C166 C167 C168 0.0 . . . . ?
C166 C167 C168 C169 0.0 . . . . ?
C168 C169 C170 C171 0.0 . . . . ?
C172 C177 C176 C175 0.0 . . . . ?
C177 C172 C173 C174 0.0 . . . . ?
C177 C176 C175 C174 0.0 . . . . ?
C176 C175 C174 C173 0.0 . . . . ?
C175 C174 C173 C172 0.0 . . . . ?
C173 C172 C177 C176 0.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5152(10) 23016 67913 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4848(10) 22915 67913 nmt 0.9954 0.0129 -0.0026 0.9957 -0.9936 -0.0013
-0.0018 0.0016 -1.0000