#------------------------------------------------------------------------------
#$Date: 2026-06-04 10:24:35 +0100 (Thu, 04 Jun 2026) $
#$Revision: 306203 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577362.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_1577362
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 O, 1.25(C6 H6)'
_chemical_formula_sum 'C54.5 H69.5 B F N2 O'
_chemical_formula_weight 798.43
_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 2023-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-12-11 deposited with the CCDC. 2026-04-17 downloaded from the CCDC.
;
_cell_angle_alpha 116.289(6)
_cell_angle_beta 99.564(4)
_cell_angle_gamma 93.218(4)
_cell_formula_units_Z 4
_cell_length_a 10.9355(4)
_cell_length_b 22.3155(12)
_cell_length_c 22.6590(13)
_cell_measurement_reflns_used 9235
_cell_measurement_temperature 150.00(10)
_cell_measurement_theta_max 25.9070
_cell_measurement_theta_min 3.5690
_cell_volume 4835.8(5)
_computing_cell_refinement 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 150.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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 -82.00 17.00 1.00 30.00 -- -11.46 -57.00 0.00 99
2 \w -34.00 1.00 1.00 30.00 -- -11.46 57.00 150.00 35
3 \w 19.00 58.00 1.00 30.00 -- -11.46 57.00 150.00 39
4 \w -16.00 13.00 1.00 30.00 -- -11.46 77.00-120.00 29
5 \w 24.00 50.00 1.00 30.00 -- 11.61 37.00 -60.00 26
6 \w -17.00 75.00 1.00 30.00 -- 11.61 57.00 -30.00 92
7 \w 43.00 93.00 1.00 30.00 -- 11.61 178.00 -90.00 50
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'New Xcalibur, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0093753000
_diffrn_orient_matrix_UB_12 0.0334299000
_diffrn_orient_matrix_UB_13 0.0266475000
_diffrn_orient_matrix_UB_21 -0.0010808000
_diffrn_orient_matrix_UB_22 -0.0129470000
_diffrn_orient_matrix_UB_23 0.0234434000
_diffrn_orient_matrix_UB_31 0.0658485000
_diffrn_orient_matrix_UB_32 0.0003399000
_diffrn_orient_matrix_UB_33 0.0042979000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0453
_diffrn_reflns_av_unetI/netI 0.0760
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 44034
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.349
_diffrn_reflns_theta_min 1.825
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 0.066
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.95093
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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 1.097
_exptl_crystal_description plate
_exptl_crystal_F_000 1730
_exptl_crystal_size_max 0.45
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.08
_refine_diff_density_max 0.523
_refine_diff_density_min -0.507
_refine_diff_density_rms 0.051
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.027
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1245
_refine_ls_number_reflns 17704
_refine_ls_number_restraints 420
_refine_ls_restrained_S_all 1.057
_refine_ls_R_factor_all 0.1299
_refine_ls_R_factor_gt 0.0756
_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^)+(0.0870P)^2^+3.5372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1764
_refine_ls_wR_factor_ref 0.2109
_reflns_Friedel_coverage 0.000
_reflns_number_gt 10843
_reflns_number_total 17704
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d6sc01056c2.cif
_cod_data_source_block 1-F
_cod_original_formula_sum 'C54.50 H69.50 B F N2 O'
_cod_database_code 1577362
_shelx_shelxl_version_number 2018/3
_chemical_oxdiff_formula C50H50N2OBF
_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 0.995
_shelx_estimated_absorpt_t_min 0.971
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
C35A-C33 = C35-C33 = C34-C33 = C34A-C33
1.53 with sigma of 0.008
C64-C61 = C64A-C61 = C63-C61 = C63A-C61 = C62-C61 = C62A-C61
1.53 with sigma of 0.008
C78-C77 = C78A-C77 = C79A-C77 = C79-C77
1.53 with sigma of 0.008
C82-C80 = C82A-C80 = C81-C80 = C81A-C80
1.53 with sigma of 0.008
C34-C35 = C34A-C35A
2.5 with sigma of 0.008
C62-C63 = C63-C64 = C64-C62 = C62A-C63A = C63A-C64A = C64A-C62A
2.5 with sigma of 0.008
C78-C79 = C78A-C79A
2.5 with sigma of 0.008
C81-C82 = C81A-C82A
2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C34 \\sim C34A \\sim C33 \\sim C35 \\sim C35A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C61 \\sim C64 \\sim C64A \\sim C63A \\sim C63 \\sim C62A \\sim C62: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C70 \\sim C68 \\sim C69 \\sim C67: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C79A \\sim C79 \\sim C78A \\sim C78 \\sim C77: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C82A \\sim C82 \\sim C81 \\sim C81A \\sim C80: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C199 \\sim C196 \\sim C198 \\sim C197 \\sim C195 \\sim C200: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C99 \\sim C100 \\sim C98 \\sim C95 \\sim C97 \\sim C96: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C201: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C106 \\sim C105 \\sim C104 \\sim C103 \\sim C102 \\sim C101: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C124 \\sim C123 \\sim C109 \\sim C107 \\sim C108 \\sim C122: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C63) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C124) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
C62A, C62, C63A, C63, C64A, C64, C61
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
Sof(H33A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C34A)=Sof(H34D)=
Sof(H34E)=Sof(H34F)=1-FVAR(1)
Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=
Sof(H35C)=FVAR(1)
Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
Sof(H62F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(2)
Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(2)
Sof(H77A)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=
Sof(H79E)=Sof(H79F)=1-FVAR(3)
Sof(H77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=
Sof(H79C)=FVAR(3)
Sof(H80A)=Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=Sof(C82A)=Sof(H82D)=
Sof(H82E)=Sof(H82F)=1-FVAR(4)
Sof(H80)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C81)=Sof(H81A)=Sof(H81B)=
Sof(H81C)=FVAR(4)
Sof(C198)=Sof(H114)=Sof(C197)=Sof(H115)=Sof(C196)=Sof(H111)=Sof(C195)=
Sof(H110)=Sof(C200)=Sof(H112)=Sof(C199)=Sof(H113)=1-FVAR(5)
Sof(C99)=Sof(H99)=Sof(C100)=Sof(H100)=Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96)=
Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98)=FVAR(5)
Sof(C201)=Sof(H119)=Sof(C206)=Sof(H118)=Sof(C205)=Sof(H116)=Sof(C204)=
Sof(H117)=Sof(C203)=Sof(H120)=Sof(C202)=Sof(H121)=1-FVAR(6)
Sof(C106)=Sof(H106)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=
Sof(H103)=Sof(C104)=Sof(H104)=Sof(C105)=Sof(H105)=FVAR(6)
Fixed Sof: C122(0.5) H122(0.5) C124(0.5) H124(0.5) C123(0.5) H123(0.5)
C109(0.5) H109(0.5) C107(0.5) H107(0.5) C108(0.5) H108(0.5)
6.a Ternary CH refined with riding coordinates:
C42(H42), C45(H45), C92(H92), C33(H33), C33(H33A), C89(H89), C30(H30),
C77(H77), C77(H77A), C80(H80), C80(H80A)
6.b Aromatic/amide H refined with riding coordinates:
C11(H11), C5(H5), C52(H52), C3(H3), C50(H50), C9(H9), C58(H58), C56(H56),
C38(H38), C40(H40), C39(H39), C87(H87), C85(H85), C26(H26), C28(H28), C86(H86),
C75(H75), C27(H27), C73(H73), C74(H74), C99(H99), C100(H100), C95(H95),
C96(H96), C97(H97), C98(H98), C106(H106), C101(H101), C102(H102), C103(H103),
C104(H104), C105(H105), C198(H114), C197(H115), C196(H111), C195(H110),
C200(H112), C199(H113), C201(H119), C206(H118), C205(H116), C204(H117),
C203(H120), C202(H121), C122(H122), C124(H124), C123(H123), C109(H109),
C107(H107), C108(H108)
6.c Fitted hexagon refined as free rotating group:
C99(C100,C95,C96,C97,C98), C106(C101,C102,C103,C104,C105), C198(C197,C196,
C195,C200,C199), C201(C206,C205,C204,C203,C202), C122(C124,C123,C109,C107,C108)
6.d Idealised Me refined as rotating group:
C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C19(H19A,H19B,H19C), C18(H18A,H18B,
H18C), C64(H64A,H64B,H64C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C16(H16A,
H16B,H16C), C22(H22A,H22B,H22C), C47(H47A,H47B,H47C), C93(H93A,H93B,H93C),
C17(H17A,H17B,H17C), C46(H46A,H46B,H46C), C91(H91A,H91B,H91C), C94(H94A,H94B,
H94C), C90(H90A,H90B,H90C), C68(H68A,H68B,H68C), C32(H32A,H32B,H32C), C78(H78A,
H78B,H78C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C79(H79A,H79B,H79C),
C34(H34A,H34B,H34C), C70(H70A,H70B,H70C), C23(H23A,H23B,H23C), C31(H31A,H31B,
H31C), C82(H82A,H82B,H82C), C69(H69A,H69B,H69C), C35(H35A,H35B,H35C), C81(H81A,
H81B,H81C), C62(H62A,H62B,H62C), C35A(H35D,H35E,H35F), C34A(H34D,H34E,H34F),
C63(H63A,H63B,H63C), C63A(H63D,H63E,H63F), C62A(H62D,H62E,H62F), C64A(H64D,
H64E,H64F), C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F), C81A(H81D,H81E,H81F),
C82A(H82D,H82E,H82F)
;
_shelx_res_file
;
TITL en-p30-b(non)f_a.res in P-1
en-p30-b(non)f.res
created by SHELXL-2018/3 at 17:25:11 on 26-Jun-2023
REM Old TITL en-p30-b(non)f_a.res in P-1
REM SHELXT solution in P-1: R1 0.240, Rweak 0.029, Alpha 0.082
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C106 B2 N5 O2 F4
CELL 0.71073 10.935509 22.31547 22.659031 116.2891 99.5639 93.218
ZERR 4 0.00039 0.001182 0.001323 0.0055 0.0038 0.0035
LATT 1
SFAC C H B F N O
UNIT 218 278 4 4 8 4
ISOR 0.005 0.01 C23
DFIX 1.53 0.008 C35A C33 C35 C33 C34 C33 C34A C33
DANG 2.5 0.008 C34 C35 C34A C35A
SIMU 0.005 0.01 2 C34 C34A C33 C35 C35A
DANG 2.5 0.008 C62 C63 C63 C64 C64 C62 C62A C63A C63A C64A C64A C62A
DFIX 1.53 0.008 C64 C61 C64A C61 C63 C61 C63A C61 C62 C61 C62A C61
RIGU 0.001 0.001 C62A C62 C63A C63 C64A C64 C61
ISOR 0.005 0.01 C63
SIMU 0.005 0.01 2 C61 C64 C64A C63A C63 C62A C62
SIMU 0.005 0.01 2 C70 C68 C69 C67
DFIX 1.53 0.008 C78 C77 C78A C77 C79A C77 C79 C77
DANG 2.5 0.008 C78 C79 C78A C79A
SIMU 0.005 0.01 2 C79A C79 C78A C78 C77
DFIX 1.53 0.008 C82 C80 C82A C80 C81 C80 C81A C80
DANG 2.5 0.008 C81 C82 C81A C82A
SIMU 0.005 0.01 2 C82A C82 C81 C81A C80
SIMU 0.005 0.01 2 C199 C196 C198 C197 C195 C200
SIMU 0.005 0.01 2 C99 C100 C98 C95 C97 C96
SIMU 0.005 0.01 2 C202 C203 C204 C205 C206 C201
SIMU 0.005 0.01 2 C106 C105 C104 C103 C102 C101
SIMU 0.005 0.01 2 C124 C123 C109 C107 C108 C122
ISOR 0.005 0.01 C124
L.S. 10 0 0
PLAN 20
SIZE 0.45 0.2 0.08
TEMP -123
CONF
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.087000 3.537200
FVAR 1.60857 0.55938 0.50313 0.84615 0.66633 0.57961 0.63254
F1 4 0.486826 0.237250 0.190856 11.00000 0.02277 0.05284 =
0.04799 0.03347 0.00905 0.00580
F2 4 0.038590 0.317264 0.680189 11.00000 0.02346 0.05338 =
0.03957 0.01406 0.01016 0.00639
O1 6 0.169091 0.274486 0.249220 11.00000 0.02626 0.02628 =
0.02721 0.01489 0.00791 0.00565
O2 6 0.361864 0.356622 0.637161 11.00000 0.02707 0.02581 =
0.02564 0.01414 0.00545 0.00505
N2 5 0.293013 0.256616 0.150534 11.00000 0.02140 0.02909 =
0.02646 0.01492 0.00590 0.00083
N1 5 0.333905 0.185271 0.219677 11.00000 0.01974 0.02792 =
0.02503 0.01251 0.00609 0.00439
N3 5 0.170246 0.259863 0.610916 11.00000 0.01984 0.03428 =
0.02995 0.01641 0.00591 0.00393
N4 5 0.243881 0.365792 0.735018 11.00000 0.02032 0.03609 =
0.02747 0.01636 0.00755 0.00865
C48 1 0.375744 0.290113 0.596627 11.00000 0.02886 0.02578 =
0.02338 0.01456 0.00620 0.00465
C49 1 0.276096 0.241476 0.580422 11.00000 0.02081 0.03103 =
0.02590 0.01550 0.00368 0.00436
C2 1 0.217626 0.168004 0.234321 11.00000 0.02307 0.02655 =
0.01982 0.01169 0.00456 0.00577
C13 1 0.098967 0.269934 0.189756 11.00000 0.02698 0.02329 =
0.02508 0.01357 0.00542 0.00669
C53 1 0.494763 0.276052 0.586744 11.00000 0.02827 0.03347 =
0.02829 0.02014 0.01106 0.00527
C59 1 0.378039 0.380497 0.750259 11.00000 0.02309 0.02653 =
0.02885 0.01475 0.00696 0.00678
C12 1 0.162716 0.262123 0.139936 11.00000 0.02086 0.02313 =
0.03125 0.01388 0.00766 0.00250
C1 1 0.132341 0.212683 0.246916 11.00000 0.02659 0.02427 =
0.02100 0.01189 0.00633 0.00483
C55 1 0.564484 0.367490 0.701632 11.00000 0.02390 0.02622 =
0.03170 0.01467 0.00868 0.00193
C11 1 0.093191 0.259813 0.081454 11.00000 0.02795 0.03289 =
0.03108 0.01971 0.00987 0.00312
AFIX 43
H11 2 0.134814 0.259578 0.047754 11.00000 -1.20000
AFIX 0
C6 1 0.006187 0.195664 0.243195 11.00000 0.02670 0.03679 =
0.02761 0.01944 0.01360 0.01162
C8 1 -0.030600 0.259307 0.179902 11.00000 0.02632 0.03069 =
0.03784 0.02088 0.01308 0.01067
C60 1 0.437797 0.373129 0.699283 11.00000 0.02411 0.02665 =
0.02416 0.01374 0.00242 0.00360
C36 1 0.362655 0.296381 0.126818 11.00000 0.02061 0.03577 =
0.03016 0.02201 0.00508 -0.00015
C5 1 -0.027669 0.133995 0.241127 11.00000 0.02483 0.03909 =
0.03162 0.02184 0.00823 0.00275
AFIX 43
H5 2 -0.112308 0.120949 0.240429 11.00000 -1.20000
AFIX 0
C52 1 0.504786 0.210199 0.543371 11.00000 0.02591 0.03458 =
0.03781 0.01903 0.01474 0.00871
AFIX 43
H52 2 0.583940 0.198774 0.533531 11.00000 -1.20000
AFIX 0
C3 1 0.181513 0.106868 0.234621 11.00000 0.02801 0.02752 =
0.02610 0.01380 0.00634 0.00807
AFIX 43
H3 2 0.240362 0.076346 0.231086 11.00000 -1.20000
AFIX 0
C10 1 -0.036314 0.257841 0.071548 11.00000 0.02931 0.03200 =
0.03392 0.01996 0.00643 0.00294
C50 1 0.286455 0.175764 0.534937 11.00000 0.02558 0.02864 =
0.03429 0.01453 0.00593 0.00092
AFIX 43
H50 2 0.216362 0.141260 0.518149 11.00000 -1.20000
AFIX 0
C54 1 0.603867 0.334283 0.632769 11.00000 0.02703 0.03536 =
0.03311 0.01587 0.01108 0.00164
C24 1 0.440639 0.161082 0.246179 11.00000 0.02321 0.03084 =
0.03377 0.01880 0.01011 0.00797
C83 1 0.186705 0.411946 0.788943 11.00000 0.01827 0.04260 =
0.02681 0.01469 0.00473 0.00625
C37 1 0.400410 0.264671 0.065035 11.00000 0.02247 0.04115 =
0.02970 0.01756 0.00558 0.00177
C57 1 0.584524 0.402628 0.821436 11.00000 0.02727 0.03913 =
0.03102 0.02029 0.00375 0.00582
C9 1 -0.097804 0.254660 0.120121 11.00000 0.02328 0.04086 =
0.03858 0.02536 0.00811 0.00886
AFIX 43
H9 2 -0.186776 0.249242 0.111833 11.00000 -1.20000
AFIX 0
C41 1 0.383810 0.366551 0.165424 11.00000 0.02662 0.03381 =
0.03375 0.01910 0.00329 0.00003
C4 1 0.060406 0.090214 0.240036 11.00000 0.03140 0.03015 =
0.02566 0.01575 0.00597 0.00208
C51 1 0.398792 0.159956 0.513676 11.00000 0.03228 0.03130 =
0.03744 0.01758 0.01186 0.00614
C58 1 0.454733 0.399114 0.813366 11.00000 0.02796 0.03918 =
0.02828 0.01907 0.00952 0.00739
AFIX 43
H58 2 0.417841 0.409505 0.851246 11.00000 -1.20000
AFIX 0
C71 1 0.054445 0.215745 0.566822 11.00000 0.02319 0.03789 =
0.03198 0.00955 0.00962 0.00102
C56 1 0.637292 0.383888 0.764403 11.00000 0.02222 0.04040 =
0.03349 0.01870 0.00630 0.00365
AFIX 43
H56 2 0.724867 0.382424 0.768971 11.00000 -1.20000
AFIX 0
C25 1 0.510638 0.202300 0.310860 11.00000 0.02529 0.05052 =
0.03555 0.02723 0.00616 0.00278
C7 1 -0.081307 0.243574 0.232400 11.00000 0.02965 0.04569 =
0.03605 0.02807 0.01630 0.01504
C38 1 0.456256 0.305859 0.042312 11.00000 0.02839 0.05845 =
0.03590 0.02965 0.00962 0.00575
AFIX 43
H38 2 0.480608 0.285668 0.000173 11.00000 -1.20000
AFIX 0
C88 1 0.159820 0.394238 0.838203 11.00000 0.02636 0.05087 =
0.03294 0.01975 0.00828 0.00376
C84 1 0.162947 0.473387 0.790588 11.00000 0.02377 0.04039 =
0.03298 0.01120 0.00509 0.00624
C42 1 0.344768 0.401774 0.233000 11.00000 0.04399 0.02846 =
0.03588 0.01318 0.01253 0.00016
AFIX 13
H42 2 0.311238 0.365837 0.243528 11.00000 -1.20000
AFIX 0
C65 1 0.615268 0.384956 0.604130 11.00000 0.04702 0.03785 =
0.03198 0.01315 0.01316 -0.00857
AFIX 137
H65A 2 0.678841 0.423690 0.635565 11.00000 -1.50000
H65B 2 0.534313 0.400539 0.598003 11.00000 -1.50000
H65C 2 0.639899 0.362854 0.560615 11.00000 -1.50000
AFIX 0
C40 1 0.441058 0.405080 0.140478 11.00000 0.04309 0.03776 =
0.05098 0.02649 0.01262 0.00168
AFIX 43
H40 2 0.455667 0.452913 0.165943 11.00000 -1.20000
AFIX 0
C66 1 0.728330 0.307339 0.638592 11.00000 0.02312 0.05678 =
0.04190 0.01502 0.01253 0.00312
AFIX 137
H66A 2 0.747919 0.284244 0.593868 11.00000 -1.50000
H66B 2 0.721843 0.275457 0.657242 11.00000 -1.50000
H66C 2 0.795068 0.345032 0.668403 11.00000 -1.50000
AFIX 0
C45 1 0.384022 0.188975 0.023801 11.00000 0.03904 0.04486 =
0.03358 0.01411 0.01561 0.00095
AFIX 13
H45 2 0.346398 0.168369 0.049101 11.00000 -1.20000
AFIX 0
C39 1 0.476907 0.375153 0.079581 11.00000 0.03604 0.05408 =
0.05335 0.03845 0.01491 0.00180
AFIX 43
H39 2 0.515788 0.402249 0.063327 11.00000 -1.20000
AFIX 0
C76 1 0.000486 0.225646 0.511682 11.00000 0.02789 0.05556 =
0.03575 0.01140 0.00552 0.01384
C14 1 0.019214 0.024908 0.242971 11.00000 0.04060 0.03752 =
0.04999 0.02600 0.01424 0.00337
C29 1 0.468542 0.096831 0.206572 11.00000 0.03382 0.03833 =
0.05678 0.02551 0.02142 0.01165
C19 1 -0.071371 0.308227 0.298806 11.00000 0.05169 0.06149 =
0.04874 0.03908 0.02948 0.03384
AFIX 137
H19A 2 -0.123697 0.339160 0.290642 11.00000 -1.50000
H19B 2 0.016079 0.330110 0.316435 11.00000 -1.50000
H19C 2 -0.100160 0.296633 0.331680 11.00000 -1.50000
AFIX 0
C18 1 -0.217581 0.209883 0.205382 11.00000 0.02919 0.07530 =
0.06223 0.05352 0.02128 0.01849
AFIX 137
H18A 2 -0.245696 0.197750 0.238070 11.00000 -1.50000
H18B 2 -0.224731 0.169011 0.162638 11.00000 -1.50000
H18C 2 -0.269916 0.241229 0.198071 11.00000 -1.50000
AFIX 0
C92 1 0.184126 0.491645 0.735454 11.00000 0.04746 0.04402 =
0.04910 0.02685 0.01899 0.02080
AFIX 13
H92 2 0.249263 0.465500 0.713658 11.00000 -1.20000
AFIX 0
C33 1 0.482902 0.272797 0.354216 11.00000 0.04651 0.04780 =
0.03445 0.01655 0.00143 -0.00048
PART 1
AFIX 13
H33 2 0.403263 0.281601 0.332582 21.00000 -1.20000
AFIX 13
PART 2
H33A 2 0.422129 0.282448 0.322468 -21.00000 -1.20000
AFIX 0
PART 0
C67 1 0.670602 0.422166 0.890020 11.00000 0.03322 0.07678 =
0.03722 0.03553 0.00580 0.01219
C87 1 0.109430 0.441079 0.889935 11.00000 0.03353 0.06841 =
0.03209 0.01844 0.01284 0.00232
AFIX 43
H87 2 0.090508 0.430505 0.923983 11.00000 -1.20000
AFIX 0
C85 1 0.112559 0.517604 0.843222 11.00000 0.04123 0.04778 =
0.04428 0.01285 0.01397 0.01373
AFIX 43
H85 2 0.095511 0.559656 0.845203 11.00000 -1.20000
AFIX 0
PART 1
C64 1 0.295107 0.036647 0.443470 31.00000 0.04632 0.03084 =
0.05041 0.01452 0.01070 0.00450
AFIX 137
H64A 2 0.289289 0.032517 0.484243 31.00000 -1.50000
H64B 2 0.306220 -0.007065 0.408177 31.00000 -1.50000
H64C 2 0.218018 0.050637 0.427931 31.00000 -1.50000
AFIX 0
PART 0
C44 1 0.456812 0.445214 0.289820 11.00000 0.05670 0.04257 =
0.04103 0.01511 0.00861 0.00095
AFIX 137
H44A 2 0.521587 0.417122 0.291741 11.00000 -1.50000
H44B 2 0.429762 0.464846 0.332805 11.00000 -1.50000
H44C 2 0.490937 0.481530 0.281353 11.00000 -1.50000
AFIX 0
C26 1 0.609522 0.177677 0.335781 11.00000 0.02886 0.08203 =
0.05507 0.04888 0.00394 0.00747
AFIX 43
H26 2 0.659090 0.205354 0.379635 11.00000 -1.20000
AFIX 0
C89 1 0.177931 0.327160 0.836248 11.00000 0.05772 0.06750 =
0.04999 0.03739 0.02790 0.01351
AFIX 13
H89 2 0.225902 0.303315 0.800674 11.00000 -1.20000
AFIX 0
C20 1 -0.112547 0.251483 0.005008 11.00000 0.03407 0.05231 =
0.04072 0.02842 0.00760 0.00862
C72 1 0.006498 0.161814 0.576115 11.00000 0.04456 0.04793 =
0.04847 0.01307 0.02117 -0.00850
C61 1 0.407009 0.089408 0.459148 11.00000 0.04454 0.03120 =
0.06422 0.00854 0.02965 0.00708
C28 1 0.568980 0.074955 0.235225 11.00000 0.04690 0.05668 =
0.09991 0.05220 0.04163 0.03202
AFIX 43
H28 2 0.589716 0.031385 0.209581 11.00000 -1.20000
AFIX 0
B2 3 0.159702 0.315210 0.674670 11.00000 0.02172 0.03516 =
0.03766 0.02483 0.00985 0.00942
C86 1 0.086971 0.501711 0.892351 11.00000 0.03890 0.05851 =
0.03994 0.00636 0.01665 0.00909
AFIX 43
H86 2 0.053568 0.532927 0.928124 11.00000 -1.20000
AFIX 0
B1 3 0.362541 0.226897 0.187938 11.00000 0.02095 0.02911 =
0.02457 0.00845 0.00791 0.00162
C43 1 0.239504 0.443170 0.229165 11.00000 0.05081 0.04410 =
0.05486 0.01733 0.01877 0.01002
AFIX 137
H43A 2 0.269832 0.479233 0.219343 11.00000 -1.50000
H43B 2 0.213213 0.463095 0.272352 11.00000 -1.50000
H43C 2 0.168077 0.413683 0.193345 11.00000 -1.50000
AFIX 0
C16 1 -0.012115 0.044976 0.312680 11.00000 0.06840 0.06190 =
0.07320 0.05052 0.03462 0.01875
AFIX 137
H16A 2 -0.038218 0.004113 0.316130 11.00000 -1.50000
H16B 2 -0.080275 0.072407 0.318110 11.00000 -1.50000
H16C 2 0.062261 0.071146 0.348052 11.00000 -1.50000
AFIX 0
C30 1 0.400459 0.053675 0.134962 11.00000 0.06249 0.03469 =
0.05917 0.00823 0.02745 0.01717
AFIX 13
H30 2 0.322534 0.073017 0.127412 11.00000 -1.20000
AFIX 0
C22 1 -0.221430 0.292927 0.017637 11.00000 0.03976 0.07522 =
0.05394 0.04339 0.00294 0.01072
AFIX 137
H22A 2 -0.272695 0.279273 0.042446 11.00000 -1.50000
H22B 2 -0.273149 0.284883 -0.025594 11.00000 -1.50000
H22C 2 -0.187942 0.341077 0.044120 11.00000 -1.50000
AFIX 0
C47 1 0.510826 0.164543 0.014387 11.00000 0.05685 0.05279 =
0.05575 0.01974 0.02693 0.01271
AFIX 137
H47A 2 0.499095 0.115035 -0.008029 11.00000 -1.50000
H47B 2 0.567780 0.181702 0.058482 11.00000 -1.50000
H47C 2 0.546740 0.181261 -0.013317 11.00000 -1.50000
AFIX 0
C75 1 -0.100014 0.179078 0.465089 11.00000 0.03205 0.08757 =
0.03972 0.01007 0.00178 0.01172
AFIX 43
H75 2 -0.137682 0.184794 0.427354 11.00000 -1.20000
AFIX 0
C77 1 0.049209 0.283160 0.499929 11.00000 0.06427 0.06562 =
0.03955 0.03030 0.00102 0.02051
PART 1
AFIX 13
H77 2 0.116973 0.312578 0.540075 41.00000 -1.20000
AFIX 13
PART 2
H77A 2 0.129053 0.311216 0.531467 -41.00000 -1.20000
AFIX 0
PART 0
C93 1 0.229879 0.566396 0.761353 11.00000 0.06184 0.05926 =
0.07639 0.04241 0.01434 0.01483
AFIX 137
H93A 2 0.252233 0.573754 0.724696 11.00000 -1.50000
H93B 2 0.303648 0.580822 0.798199 11.00000 -1.50000
H93C 2 0.163202 0.592719 0.777832 11.00000 -1.50000
AFIX 0
C27 1 0.637209 0.114262 0.298464 11.00000 0.03391 0.09765 =
0.09859 0.07995 0.02208 0.02958
AFIX 43
H27 2 0.703963 0.097960 0.316884 11.00000 -1.20000
AFIX 0
C17 1 0.120300 -0.020788 0.233872 11.00000 0.07369 0.04128 =
0.10813 0.04850 0.04776 0.01834
AFIX 137
H17A 2 0.196132 0.003815 0.268747 11.00000 -1.50000
H17B 2 0.139561 -0.034718 0.189313 11.00000 -1.50000
H17C 2 0.090241 -0.060860 0.237700 11.00000 -1.50000
AFIX 0
C80 1 0.059433 0.150490 0.635805 11.00000 0.09010 0.05346 =
0.06565 0.03296 0.02900 -0.01051
PART 1
AFIX 13
H80 2 0.110062 0.194501 0.670539 51.00000 -1.20000
AFIX 13
PART 2
H80A 2 0.126129 0.187932 0.669940 -51.00000 -1.20000
AFIX 0
PART 0
C46 1 0.296593 0.163343 -0.045398 11.00000 0.06922 0.06787 =
0.04436 0.00393 0.00733 0.00073
AFIX 137
H46A 2 0.328364 0.185352 -0.070000 11.00000 -1.50000
H46B 2 0.212309 0.173958 -0.039560 11.00000 -1.50000
H46C 2 0.293165 0.114319 -0.070911 11.00000 -1.50000
AFIX 0
C73 1 -0.095184 0.116739 0.527022 11.00000 0.06000 0.06600 =
0.06637 0.00519 0.02926 -0.02795
AFIX 43
H73 2 -0.129732 0.079478 0.531741 11.00000 -1.20000
AFIX 0
C74 1 -0.145874 0.125338 0.472252 11.00000 0.03574 0.10501 =
0.05026 -0.00125 0.00955 -0.01748
AFIX 43
H74 2 -0.213616 0.093480 0.439022 11.00000 -1.20000
AFIX 0
C91 1 0.051485 0.283963 0.817642 11.00000 0.09514 0.06734 =
0.05929 0.03522 0.01301 -0.01132
AFIX 137
H91A 2 0.064438 0.238981 0.812594 11.00000 -1.50000
H91B 2 0.003616 0.279801 0.775074 11.00000 -1.50000
H91C 2 0.004968 0.305288 0.853273 11.00000 -1.50000
AFIX 0
C94 1 0.063288 0.470375 0.681771 11.00000 0.07839 0.09004 =
0.05183 0.04310 0.00032 0.00725
AFIX 137
H94A 2 -0.002097 0.495459 0.701942 11.00000 -1.50000
H94B 2 0.036018 0.421821 0.663642 11.00000 -1.50000
H94C 2 0.078449 0.480203 0.645303 11.00000 -1.50000
AFIX 0
C90 1 0.251234 0.333920 0.903659 11.00000 0.06369 0.10307 =
0.08326 0.07048 0.01970 0.01409
AFIX 137
H90A 2 0.201888 0.353334 0.938288 11.00000 -1.50000
H90B 2 0.331158 0.363510 0.917247 11.00000 -1.50000
H90C 2 0.267282 0.289217 0.898319 11.00000 -1.50000
AFIX 0
C68 1 0.766709 0.484493 0.908543 11.00000 0.05252 0.10071 =
0.04956 0.03353 -0.01106 -0.01147
AFIX 137
H68A 2 0.722586 0.523003 0.913811 11.00000 -1.50000
H68B 2 0.813290 0.474442 0.872643 11.00000 -1.50000
H68C 2 0.825208 0.495566 0.950924 11.00000 -1.50000
AFIX 0
C32 1 0.480490 0.056768 0.086864 11.00000 0.11021 0.06203 =
0.06873 0.02436 0.04182 0.01091
AFIX 137
H32A 2 0.505471 0.104038 0.097967 11.00000 -1.50000
H32B 2 0.431818 0.032476 0.040432 11.00000 -1.50000
H32C 2 0.555506 0.035773 0.091349 11.00000 -1.50000
AFIX 0
PART 1
C78 1 0.110109 0.258222 0.438094 41.00000 0.06848 0.08168 =
0.05201 0.04269 0.01000 0.01763
AFIX 137
H78A 2 0.174958 0.231177 0.442968 41.00000 -1.50000
H78B 2 0.148072 0.297166 0.434801 41.00000 -1.50000
H78C 2 0.046004 0.230472 0.397210 41.00000 -1.50000
AFIX 0
PART 0
C15 1 -0.097654 -0.015244 0.188049 11.00000 0.06977 0.04923 =
0.08914 0.03362 -0.00097 -0.01939
AFIX 137
H15A 2 -0.124981 -0.055821 0.191706 11.00000 -1.50000
H15B 2 -0.077998 -0.028443 0.143678 11.00000 -1.50000
H15C 2 -0.164854 0.012810 0.193578 11.00000 -1.50000
AFIX 0
C21 1 -0.170365 0.177133 -0.038400 11.00000 0.08953 0.07134 =
0.04689 0.01538 -0.00420 0.02230
AFIX 137
H21A 2 -0.103672 0.149525 -0.051567 11.00000 -1.50000
H21B 2 -0.228028 0.172150 -0.078866 11.00000 -1.50000
H21C 2 -0.216356 0.162192 -0.012519 11.00000 -1.50000
AFIX 0
PART 1
C79 1 -0.048486 0.328043 0.494311 41.00000 0.09653 0.08032 =
0.05230 0.03465 0.00053 0.03875
AFIX 137
H79A 2 -0.115353 0.301508 0.454402 41.00000 -1.50000
H79B 2 -0.008403 0.366053 0.490269 41.00000 -1.50000
H79C 2 -0.084175 0.345268 0.534669 41.00000 -1.50000
AFIX 0
C34 1 0.595090 0.321828 0.361675 21.00000 0.06013 0.04923 =
0.05122 0.01839 -0.00033 -0.00058
AFIX 137
H34A 2 0.582709 0.368327 0.389860 21.00000 -1.50000
H34B 2 0.602432 0.316390 0.317109 21.00000 -1.50000
H34C 2 0.671887 0.312129 0.382827 21.00000 -1.50000
AFIX 0
PART 0
C70 1 0.601390 0.441609 0.946422 11.00000 0.04449 0.17689 =
0.03715 0.04292 0.00251 0.00035
AFIX 137
H70A 2 0.661726 0.458289 0.989410 11.00000 -1.50000
H70B 2 0.545426 0.402038 0.939284 11.00000 -1.50000
H70C 2 0.551914 0.477172 0.947328 11.00000 -1.50000
AFIX 0
C23 1 -0.035566 0.276236 -0.031052 11.00000 0.05311 0.17390 =
0.08172 0.10149 0.01694 0.02106
AFIX 137
H23A 2 0.003255 0.323090 -0.001025 11.00000 -1.50000
H23B 2 -0.089712 0.273955 -0.071284 11.00000 -1.50000
H23C 2 0.029967 0.247807 -0.044366 11.00000 -1.50000
AFIX 0
C31 1 0.361260 -0.019867 0.118031 11.00000 0.11816 0.04144 =
0.09605 0.00581 0.06317 0.00513
AFIX 137
H31A 2 0.436150 -0.041524 0.120478 11.00000 -1.50000
H31B 2 0.309081 -0.043767 0.072400 11.00000 -1.50000
H31C 2 0.313399 -0.021498 0.150350 11.00000 -1.50000
AFIX 0
PART 1
C82 1 -0.038970 0.133615 0.669957 51.00000 0.11489 0.07069 =
0.06858 0.03317 0.03974 -0.01817
AFIX 137
H82A 2 -0.088785 0.089491 0.638863 51.00000 -1.50000
H82B 2 -0.094251 0.168345 0.681785 51.00000 -1.50000
H82C 2 0.003721 0.132306 0.710883 51.00000 -1.50000
AFIX 0
PART 0
C69 1 0.745116 0.365269 0.884575 11.00000 0.09934 0.10475 =
0.06732 0.05005 -0.01407 0.03344
AFIX 137
H69A 2 0.794728 0.356712 0.850127 11.00000 -1.50000
H69B 2 0.687473 0.324264 0.871994 11.00000 -1.50000
H69C 2 0.801277 0.378082 0.928088 11.00000 -1.50000
AFIX 0
PART 1
C35 1 0.474588 0.277917 0.422961 21.00000 0.06134 0.06281 =
0.03414 0.01115 0.00499 0.00844
AFIX 137
H35A 2 0.553334 0.268779 0.442962 21.00000 -1.50000
H35B 2 0.405249 0.244768 0.417378 21.00000 -1.50000
H35C 2 0.459853 0.323483 0.452600 21.00000 -1.50000
AFIX 0
C81 1 0.150629 0.097987 0.622036 51.00000 0.09681 0.07489 =
0.07550 0.04334 0.01343 -0.00238
AFIX 137
H81A 2 0.180374 0.093772 0.663091 51.00000 -1.50000
H81B 2 0.222232 0.112656 0.608270 51.00000 -1.50000
H81C 2 0.107269 0.054147 0.585993 51.00000 -1.50000
AFIX 0
C62 1 0.431988 0.090625 0.396541 31.00000 0.06267 0.04249 =
0.06713 0.01077 0.04108 0.01156
AFIX 137
H62A 2 0.443330 0.045295 0.364412 31.00000 -1.50000
H62B 2 0.508121 0.122353 0.408071 31.00000 -1.50000
H62C 2 0.360832 0.105021 0.376236 31.00000 -1.50000
AFIX 0
PART 2
C35A 1 0.411044 0.276736 0.408676 -21.00000 0.06109 0.05971 =
0.04306 0.01167 0.01029 -0.00780
AFIX 137
H35D 2 0.460535 0.262249 0.438940 -21.00000 -1.50000
H35E 2 0.330324 0.247094 0.387069 -21.00000 -1.50000
H35F 2 0.396642 0.323368 0.434600 -21.00000 -1.50000
AFIX 0
C34A 1 0.588430 0.333416 0.386149 -21.00000 0.06173 0.05056 =
0.04570 0.01414 0.00309 -0.01553
AFIX 137
H34D 2 0.652605 0.327825 0.418338 -21.00000 -1.50000
H34E 2 0.553840 0.375127 0.409644 -21.00000 -1.50000
H34F 2 0.626087 0.335922 0.350814 -21.00000 -1.50000
AFIX 0
PART 1
C63 1 0.524765 0.067308 0.491433 31.00000 0.04408 0.03967 =
0.06947 0.00535 0.02820 0.01352
AFIX 137
H63A 2 0.511415 0.067566 0.533250 31.00000 -1.50000
H63B 2 0.600007 0.098988 0.501296 31.00000 -1.50000
H63C 2 0.535648 0.021711 0.459705 31.00000 -1.50000
AFIX 0
PART 2
C63A 1 0.534467 0.066838 0.460708 -31.00000 0.04255 0.04315 =
0.08215 -0.00060 0.03262 0.00970
AFIX 137
H63D 2 0.568074 0.070952 0.505429 -31.00000 -1.50000
H63E 2 0.591153 0.095272 0.450988 -31.00000 -1.50000
H63F 2 0.526971 0.019626 0.426719 -31.00000 -1.50000
AFIX 0
C62A 1 0.371785 0.095397 0.390904 -31.00000 0.06140 0.03707 =
0.05719 0.00283 0.04082 0.00799
AFIX 137
H62D 2 0.375748 0.052191 0.352615 -31.00000 -1.50000
H62E 2 0.431255 0.130882 0.392493 -31.00000 -1.50000
H62F 2 0.286729 0.106796 0.385707 -31.00000 -1.50000
AFIX 0
C64A 1 0.307137 0.035286 0.453571 -31.00000 0.03502 0.02864 =
0.06041 0.01194 0.01029 0.00712
AFIX 137
H64D 2 0.223662 0.046047 0.442016 -31.00000 -1.50000
H64E 2 0.317122 0.033982 0.496757 -31.00000 -1.50000
H64F 2 0.316622 -0.008859 0.418367 -31.00000 -1.50000
AFIX 0
C78A 1 0.054989 0.248612 0.425166 -41.00000 0.06549 0.07380 =
0.04752 0.03456 0.00523 0.01759
AFIX 137
H78D 2 0.113418 0.215510 0.417549 -41.00000 -1.50000
H78E 2 0.083874 0.282634 0.412317 -41.00000 -1.50000
H78F 2 -0.028632 0.225616 0.397861 -41.00000 -1.50000
AFIX 0
C79A 1 -0.067149 0.318847 0.508602 -41.00000 0.08399 0.07291 =
0.05004 0.03539 0.00176 0.02154
AFIX 137
H79D 2 -0.128114 0.299033 0.465547 -41.00000 -1.50000
H79E 2 -0.042916 0.367065 0.523276 -41.00000 -1.50000
H79F 2 -0.104800 0.313255 0.542528 -41.00000 -1.50000
AFIX 0
C81A 1 0.106650 0.081993 0.605912 -51.00000 0.10024 0.06232 =
0.06825 0.04195 0.02057 -0.00492
AFIX 137
H81D 2 0.139378 0.070744 0.642152 -51.00000 -1.50000
H81E 2 0.173456 0.084368 0.582726 -51.00000 -1.50000
H81F 2 0.037304 0.047073 0.573748 -51.00000 -1.50000
AFIX 0
C82A 1 -0.057439 0.143964 0.663274 -51.00000 0.10417 0.07043 =
0.06356 0.03170 0.02944 -0.01513
AFIX 137
H82D 2 -0.115722 0.103793 0.629598 -51.00000 -1.50000
H82E 2 -0.098557 0.184217 0.673038 -51.00000 -1.50000
H82F 2 -0.032503 0.139723 0.704687 -51.00000 -1.50000
AFIX 66
PART 1
C99 1 0.280191 0.414676 0.438951 61.00000 0.10019 0.10480 =
0.07953 0.04063 0.02051 0.04021
AFIX 43
H99 2 0.311137 0.378028 0.406634 61.00000 -1.20000
AFIX 65
C100 1 0.208728 0.454700 0.418980 61.00000 0.10029 0.08467 =
0.08682 0.05747 0.02240 0.01385
AFIX 43
H100 2 0.190832 0.445408 0.373015 61.00000 -1.20000
AFIX 65
C95 1 0.163449 0.508321 0.466265 61.00000 0.10578 0.07272 =
0.10363 0.04928 0.01136 0.01947
AFIX 43
H95 2 0.114607 0.535676 0.452616 61.00000 -1.20000
AFIX 65
C96 1 0.189633 0.521918 0.533520 61.00000 0.09331 0.07212 =
0.09872 0.02956 0.01110 0.02041
AFIX 43
H96 2 0.158686 0.558566 0.565837 61.00000 -1.20000
AFIX 65
C97 1 0.261096 0.481894 0.553491 61.00000 0.08076 0.09765 =
0.08289 0.02664 0.00684 0.02123
AFIX 43
H97 2 0.278991 0.491187 0.599457 61.00000 -1.20000
AFIX 65
C98 1 0.306376 0.428273 0.506207 61.00000 0.09478 0.11208 =
0.08003 0.03509 0.01203 0.04820
AFIX 43
H98 2 0.355218 0.400919 0.519857 61.00000 -1.20000
AFIX 66
C106 1 0.606491 0.146586 0.715942 71.00000 0.17203 0.14917 =
0.13718 0.07257 0.08390 0.07962
AFIX 43
H106 2 0.665709 0.129464 0.688525 71.00000 -1.20000
AFIX 65
C101 1 0.523081 0.185986 0.702527 71.00000 0.16041 0.12861 =
0.12209 0.09448 0.08881 0.07186
AFIX 43
H101 2 0.525291 0.195792 0.665940 71.00000 -1.20000
AFIX 65
C102 1 0.436436 0.211038 0.742642 71.00000 0.16123 0.12062 =
0.12760 0.09633 0.08271 0.08056
AFIX 43
H102 2 0.379429 0.237965 0.733473 71.00000 -1.20000
AFIX 65
C103 1 0.433202 0.196690 0.796175 71.00000 0.17690 0.14082 =
0.12391 0.07544 0.07213 0.08987
AFIX 43
H103 2 0.373984 0.213812 0.823592 71.00000 -1.20000
AFIX 65
C104 1 0.516612 0.157290 0.809591 71.00000 0.17919 0.14970 =
0.11880 0.08153 0.06098 0.08893
AFIX 43
H104 2 0.514401 0.147485 0.846178 71.00000 -1.20000
AFIX 65
C105 1 0.603257 0.132238 0.769475 71.00000 0.17181 0.14302 =
0.12979 0.08090 0.05698 0.10197
AFIX 43
H105 2 0.660264 0.105310 0.778645 71.00000 -1.20000
AFIX 66
PART 2
C198 1 0.173540 0.472084 0.526696 -61.00000 0.11429 0.19541 =
0.09322 0.09022 0.03046 0.00809
AFIX 43
H114 2 0.110612 0.468028 0.549539 -61.00000 -1.20000
AFIX 65
C197 1 0.298027 0.471150 0.551707 -61.00000 0.10934 0.17924 =
0.08672 0.08723 0.02812 0.01605
AFIX 43
H115 2 0.320181 0.466457 0.591643 -61.00000 -1.20000
AFIX 65
C196 1 0.390099 0.477085 0.518284 -61.00000 0.10227 0.16538 =
0.08325 0.09614 0.02680 0.02937
AFIX 43
H111 2 0.475181 0.476447 0.535378 -61.00000 -1.20000
AFIX 65
C195 1 0.357686 0.483952 0.459851 -61.00000 0.10348 0.17764 =
0.08658 0.09486 0.02851 0.03000
AFIX 43
H110 2 0.420613 0.488008 0.437008 -61.00000 -1.20000
AFIX 65
C200 1 0.233199 0.484885 0.434840 -61.00000 0.10465 0.18322 =
0.09079 0.09866 0.03073 0.01781
AFIX 43
H112 2 0.211046 0.489579 0.394903 -61.00000 -1.20000
AFIX 65
C199 1 0.141125 0.478951 0.468262 -61.00000 0.11070 0.19071 =
0.09684 0.09777 0.02790 0.00992
AFIX 43
H113 2 0.056044 0.479589 0.451168 -61.00000 -1.20000
AFIX 66
C201 1 0.483873 0.201827 0.717866 -71.00000 0.08481
AFIX 43
H119 2 0.463192 0.235076 0.703986 -71.00000 -1.20000
AFIX 65
C206 1 0.412015 0.186310 0.755768 -71.00000 0.11348
AFIX 43
H118 2 0.342223 0.208953 0.767792 -71.00000 -1.20000
AFIX 65
C205 1 0.442273 0.137661 0.776077 -71.00000 0.11584
AFIX 43
H116 2 0.393161 0.127056 0.801981 -71.00000 -1.20000
AFIX 65
C204 1 0.544390 0.104530 0.758485 -71.00000 0.11068
AFIX 43
H117 2 0.565069 0.071281 0.772366 -71.00000 -1.20000
AFIX 65
C203 1 0.616248 0.120046 0.720584 -71.00000 0.10336
AFIX 43
H120 2 0.686040 0.097402 0.708560 -71.00000 -1.20000
AFIX 65
C202 1 0.585992 0.168695 0.700274 -71.00000 0.09631
AFIX 43
H121 2 0.635104 0.179300 0.674370 -71.00000 -1.20000
AFIX 66
PART -1
C122 1 -0.077431 0.014504 0.027826 10.50000 0.08433 0.10417 =
0.07290 0.03270 0.05418 0.03567
AFIX 43
H122 2 -0.142510 0.027970 0.051914 10.50000 -1.20000
AFIX 65
C124 1 -0.082911 -0.052639 -0.018838 10.50000 0.06668 0.08696 =
0.08071 0.04113 0.03685 0.00490
AFIX 43
H124 2 -0.151735 -0.085061 -0.026643 10.50000 -1.20000
AFIX 65
C123 1 0.012310 -0.072343 -0.054083 10.50000 0.08626 0.09192 =
0.07152 0.03382 0.02671 0.02584
AFIX 43
H123 2 0.008564 -0.118232 -0.085976 10.50000 -1.20000
AFIX 65
C109 1 0.113011 -0.024904 -0.042664 10.50000 0.09692 0.11130 =
0.07768 0.03711 0.04330 0.02697
AFIX 43
H109 2 0.178090 -0.038371 -0.066752 10.50000 -1.20000
AFIX 65
C107 1 0.118492 0.042238 0.004001 10.50000 0.10341 0.09871 =
0.08079 0.03355 0.03111 0.01318
AFIX 43
H107 2 0.187317 0.074660 0.011805 10.50000 -1.20000
AFIX 65
C108 1 0.023272 0.061943 0.039246 10.50000 0.10551 0.08388 =
0.06105 0.02729 0.03482 0.03444
AFIX 43
H108 2 0.027018 0.107832 0.071139 10.50000 -1.20000
AFIX 0
HKLF 4
REM en-p30-b(non)f_a.res in P-1
REM wR2 = 0.2109, GooF = S = 1.027, Restrained GooF = 1.057 for all data
REM R1 = 0.0756 for 10843 Fo > 4sig(Fo) and 0.1299 for all 17704 data
REM 1245 parameters refined using 420 restraints
END
WGHT 0.0871 3.5392
REM Highest difference peak 0.523, deepest hole -0.507, 1-sigma level 0.051
Q1 1 -0.0790 0.1941 -0.0580 11.00000 0.05 0.52
Q2 1 0.1159 0.0165 -0.0134 11.00000 0.05 0.44
Q3 1 0.4869 0.1785 0.8009 11.00000 0.05 0.38
Q4 1 0.4886 0.0825 0.7243 11.00000 0.05 0.37
Q5 1 0.4688 0.2192 0.7753 11.00000 0.05 0.37
Q6 1 0.6267 0.3444 0.8993 11.00000 0.05 0.35
Q7 1 0.2054 0.5200 0.5020 11.00000 0.05 0.34
Q8 1 0.5829 0.3751 0.9225 11.00000 0.05 0.29
Q9 1 0.3013 0.4461 0.4368 11.00000 0.05 0.29
Q10 1 0.3386 0.4656 0.5321 11.00000 0.05 0.28
Q11 1 0.2075 0.4388 0.5155 11.00000 0.05 0.28
Q12 1 0.5165 0.1137 0.6977 11.00000 0.05 0.27
Q13 1 -0.2460 0.2354 -0.0102 11.00000 0.05 0.26
Q14 1 0.7908 0.4232 0.8930 11.00000 0.05 0.25
Q15 1 0.4286 0.1606 0.6995 11.00000 0.05 0.25
Q16 1 0.6185 0.1975 0.7467 11.00000 0.05 0.24
Q17 1 0.2520 0.4164 0.4982 11.00000 0.05 0.24
Q18 1 0.4258 0.1005 0.7547 11.00000 0.05 0.24
Q19 1 0.3655 0.1600 0.7550 11.00000 0.05 0.24
Q20 1 0.5923 0.1540 0.7953 11.00000 0.05 0.23
;
_shelx_res_checksum 37468
_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 1.133
_oxdiff_exptl_absorpt_empirical_full_min 0.761
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 0.48683(14) 0.23725(9) 0.19086(9) 0.0371(4) Uani 1 1 d . . . . .
F2 F 0.03859(14) 0.31726(9) 0.68019(9) 0.0411(5) Uani 1 1 d . . . . .
O1 O 0.16909(16) 0.27449(9) 0.24922(9) 0.0252(4) Uani 1 1 d . . . . .
O2 O 0.36186(16) 0.35662(9) 0.63716(9) 0.0253(4) Uani 1 1 d . . . . .
N2 N 0.2930(2) 0.25662(12) 0.15053(11) 0.0248(5) Uani 1 1 d . . . . .
N1 N 0.33390(19) 0.18527(11) 0.21968(11) 0.0239(5) Uani 1 1 d . . . . .
N3 N 0.1702(2) 0.25986(12) 0.61092(12) 0.0273(5) Uani 1 1 d . . . . .
N4 N 0.2439(2) 0.36579(12) 0.73502(11) 0.0268(5) Uani 1 1 d . . . . .
C48 C 0.3757(2) 0.29011(14) 0.59663(14) 0.0247(6) Uani 1 1 d . . . . .
C49 C 0.2761(2) 0.24148(15) 0.58042(14) 0.0251(6) Uani 1 1 d . . . . .
C2 C 0.2176(2) 0.16800(14) 0.23432(13) 0.0227(6) Uani 1 1 d . . . . .
C13 C 0.0990(2) 0.26993(14) 0.18976(14) 0.0241(6) Uani 1 1 d . . . . .
C53 C 0.4948(3) 0.27605(15) 0.58674(14) 0.0271(7) Uani 1 1 d . . . . .
C59 C 0.3780(2) 0.38050(14) 0.75026(14) 0.0251(6) Uani 1 1 d . . . . .
C12 C 0.1627(2) 0.26212(14) 0.13994(14) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.1323(2) 0.21268(14) 0.24692(13) 0.0232(6) Uani 1 1 d . . . . .
C55 C 0.5645(2) 0.36749(14) 0.70163(14) 0.0265(6) Uani 1 1 d . . . . .
C11 C 0.0932(3) 0.25981(15) 0.08145(15) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.134814 0.259578 0.047754 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0062(3) 0.19566(15) 0.24320(14) 0.0273(7) Uani 1 1 d . . . . .
C8 C -0.0306(3) 0.25931(15) 0.17990(15) 0.0286(7) Uani 1 1 d . . . . .
C60 C 0.4378(2) 0.37313(14) 0.69928(14) 0.0245(6) Uani 1 1 d . . . . .
C36 C 0.3627(2) 0.29638(15) 0.12682(14) 0.0265(7) Uani 1 1 d . . . . .
C5 C -0.0277(3) 0.13400(15) 0.24113(14) 0.0295(7) Uani 1 1 d . . . . .
H5 H -0.112308 0.120949 0.240429 0.035 Uiso 1 1 calc R U . . .
C52 C 0.5048(3) 0.21020(15) 0.54337(15) 0.0306(7) Uani 1 1 d . . . . .
H52 H 0.583940 0.198774 0.533531 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1815(3) 0.10687(14) 0.23462(14) 0.0264(6) Uani 1 1 d . . . . .
H3 H 0.240362 0.076346 0.231086 0.032 Uiso 1 1 calc R U . . .
C10 C -0.0363(3) 0.25784(15) 0.07155(15) 0.0300(7) Uani 1 1 d . . . . .
C50 C 0.2865(3) 0.17576(15) 0.53494(15) 0.0297(7) Uani 1 1 d . . . . .
H50 H 0.216362 0.141260 0.518149 0.036 Uiso 1 1 calc R U . . .
C54 C 0.6039(3) 0.33428(15) 0.63277(15) 0.0313(7) Uani 1 1 d . . . . .
C24 C 0.4406(2) 0.16108(15) 0.24618(15) 0.0271(7) Uani 1 1 d . . . . .
C83 C 0.1867(2) 0.41195(16) 0.78894(14) 0.0296(7) Uani 1 1 d . . . . .
C37 C 0.4004(3) 0.26467(16) 0.06504(15) 0.0307(7) Uani 1 1 d . . . . .
C57 C 0.5845(3) 0.40263(16) 0.82144(15) 0.0312(7) Uani 1 1 d . . . . .
C9 C -0.0978(3) 0.25466(15) 0.12012(15) 0.0312(7) Uani 1 1 d . . . . .
H9 H -0.186776 0.249242 0.111833 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3838(3) 0.36655(16) 0.16542(15) 0.0306(7) Uani 1 1 d . . . . .
C4 C 0.0604(3) 0.09021(15) 0.24004(14) 0.0281(7) Uani 1 1 d . . . . .
C51 C 0.3988(3) 0.15996(15) 0.51368(15) 0.0324(7) Uani 1 1 d . . . . .
C58 C 0.4547(3) 0.39911(15) 0.81337(15) 0.0299(7) Uani 1 1 d . . . . .
H58 H 0.417841 0.409505 0.851246 0.036 Uiso 1 1 calc R U . . .
C71 C 0.0544(3) 0.21575(16) 0.56682(15) 0.0332(7) Uani 1 1 d . . . . .
C56 C 0.6373(3) 0.38389(15) 0.76440(15) 0.0314(7) Uani 1 1 d . . . . .
H56 H 0.724867 0.382424 0.768971 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5106(3) 0.20230(17) 0.31086(16) 0.0344(7) Uani 1 1 d . . . . .
C7 C -0.0813(3) 0.24357(16) 0.23240(15) 0.0320(7) Uani 1 1 d . . . . .
C38 C 0.4563(3) 0.30586(18) 0.04231(16) 0.0376(8) Uani 1 1 d . . . . .
H38 H 0.480608 0.285668 0.000173 0.045 Uiso 1 1 calc R U . . .
C88 C 0.1598(3) 0.39424(17) 0.83820(15) 0.0364(8) Uani 1 1 d . . . . .
C84 C 0.1629(3) 0.47339(16) 0.79059(15) 0.0346(7) Uani 1 1 d . . . . .
C42 C 0.3448(3) 0.40177(16) 0.23300(16) 0.0364(7) Uani 1 1 d . . . . .
H42 H 0.311238 0.365837 0.243528 0.044 Uiso 1 1 calc R U . . .
C65 C 0.6153(3) 0.38496(16) 0.60413(16) 0.0401(8) Uani 1 1 d . . . . .
H65A H 0.678841 0.423690 0.635565 0.060 Uiso 1 1 calc R U . . .
H65B H 0.534313 0.400539 0.598003 0.060 Uiso 1 1 calc R U . . .
H65C H 0.639899 0.362854 0.560615 0.060 Uiso 1 1 calc R U . . .
C40 C 0.4411(3) 0.40508(18) 0.14048(18) 0.0415(8) Uani 1 1 d . . . . .
H40 H 0.455667 0.452913 0.165943 0.050 Uiso 1 1 calc R U . . .
C66 C 0.7283(3) 0.30734(18) 0.63859(17) 0.0429(8) Uani 1 1 d . . . . .
H66A H 0.747919 0.284244 0.593868 0.064 Uiso 1 1 calc R U . . .
H66B H 0.721843 0.275457 0.657242 0.064 Uiso 1 1 calc R U . . .
H66C H 0.795068 0.345032 0.668403 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3840(3) 0.18897(17) 0.02380(16) 0.0398(8) Uani 1 1 d . . . . .
H45 H 0.346398 0.168369 0.049101 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4769(3) 0.37515(19) 0.07958(18) 0.0421(8) Uani 1 1 d . . . . .
H39 H 0.515788 0.402249 0.063327 0.051 Uiso 1 1 calc R U . . .
C76 C 0.0005(3) 0.22565(18) 0.51168(17) 0.0432(8) Uani 1 1 d . . . . .
C14 C 0.0192(3) 0.02491(17) 0.24297(17) 0.0400(8) Uani 1 1 d . . . . .
C29 C 0.4685(3) 0.09683(17) 0.20657(18) 0.0398(8) Uani 1 1 d . . . . .
C19 C -0.0714(3) 0.30823(18) 0.29881(17) 0.0452(9) Uani 1 1 d . . . . .
H19A H -0.123697 0.339160 0.290642 0.068 Uiso 1 1 calc R U . . .
H19B H 0.016079 0.330110 0.316435 0.068 Uiso 1 1 calc R U . . .
H19C H -0.100160 0.296633 0.331680 0.068 Uiso 1 1 calc R U . . .
C18 C -0.2176(3) 0.20988(19) 0.20538(18) 0.0453(9) Uani 1 1 d . . . . .
H18A H -0.245696 0.197750 0.238070 0.068 Uiso 1 1 calc R U . . .
H18B H -0.224731 0.169011 0.162638 0.068 Uiso 1 1 calc R U . . .
H18C H -0.269916 0.241229 0.198071 0.068 Uiso 1 1 calc R U . . .
C92 C 0.1841(3) 0.49164(18) 0.73545(17) 0.0430(8) Uani 1 1 d . . . . .
H92 H 0.249263 0.465500 0.713658 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4829(3) 0.27280(17) 0.35422(16) 0.0451(8) Uani 1 1 d D U . . .
H33 H 0.403263 0.281601 0.332582 0.054 Uiso 0.559(19) 1 calc R U P A 1
H33A H 0.422129 0.282448 0.322468 0.054 Uiso 0.441(19) 1 calc R U P A 2
C67 C 0.6706(3) 0.4222(2) 0.89002(17) 0.0456(8) Uani 1 1 d . U . . .
C87 C 0.1094(3) 0.4411(2) 0.88994(16) 0.0459(9) Uani 1 1 d . . . . .
H87 H 0.090508 0.430505 0.923983 0.055 Uiso 1 1 calc R U . . .
C85 C 0.1126(3) 0.51760(19) 0.84322(17) 0.0466(9) Uani 1 1 d . . . . .
H85 H 0.095511 0.559656 0.845203 0.056 Uiso 1 1 calc R U . . .
C64 C 0.2951(9) 0.0366(8) 0.4435(8) 0.044(2) Uani 0.503(15) 1 d D U P B 1
H64A H 0.289289 0.032517 0.484243 0.066 Uiso 0.503(15) 1 calc R U P B 1
H64B H 0.306220 -0.007065 0.408177 0.066 Uiso 0.503(15) 1 calc R U P B 1
H64C H 0.218018 0.050637 0.427931 0.066 Uiso 0.503(15) 1 calc R U P B 1
C44 C 0.4568(3) 0.44521(18) 0.28982(17) 0.0488(9) Uani 1 1 d . . . . .
H44A H 0.521587 0.417122 0.291741 0.073 Uiso 1 1 calc R U . . .
H44B H 0.429762 0.464846 0.332805 0.073 Uiso 1 1 calc R U . . .
H44C H 0.490937 0.481530 0.281353 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6095(3) 0.1777(2) 0.33578(19) 0.0494(10) Uani 1 1 d . . . . .
H26 H 0.659090 0.205354 0.379635 0.059 Uiso 1 1 calc R U . . .
C89 C 0.1779(3) 0.3272(2) 0.83625(18) 0.0521(10) Uani 1 1 d . . . . .
H89 H 0.225902 0.303315 0.800674 0.063 Uiso 1 1 calc R U . . .
C20 C -0.1125(3) 0.25148(18) 0.00501(17) 0.0396(8) Uani 1 1 d . . . . .
C72 C 0.0065(3) 0.16181(18) 0.57612(18) 0.0496(9) Uani 1 1 d . . . . .
C61 C 0.4070(3) 0.08941(16) 0.45915(18) 0.0493(8) Uani 1 1 d D U . . .
C28 C 0.5690(3) 0.0750(2) 0.2352(2) 0.0572(11) Uani 1 1 d . . . . .
H28 H 0.589716 0.031385 0.209581 0.069 Uiso 1 1 calc R U . . .
B2 B 0.1597(3) 0.31521(18) 0.67467(18) 0.0278(8) Uani 1 1 d . . . . .
C86 C 0.0870(3) 0.5017(2) 0.89235(18) 0.0508(10) Uani 1 1 d . . . . .
H86 H 0.053568 0.532927 0.928124 0.061 Uiso 1 1 calc R U . . .
B1 B 0.3625(3) 0.22690(17) 0.18794(16) 0.0260(7) Uani 1 1 d . . . . .
C43 C 0.2395(3) 0.44317(18) 0.22916(19) 0.0509(9) Uani 1 1 d . . . . .
H43A H 0.269832 0.479233 0.219343 0.076 Uiso 1 1 calc R U . . .
H43B H 0.213213 0.463095 0.272352 0.076 Uiso 1 1 calc R U . . .
H43C H 0.168077 0.413683 0.193345 0.076 Uiso 1 1 calc R U . . .
C16 C -0.0121(4) 0.0450(2) 0.3127(2) 0.0575(10) Uani 1 1 d . . . . .
H16A H -0.038218 0.004113 0.316130 0.086 Uiso 1 1 calc R U . . .
H16B H -0.080275 0.072407 0.318110 0.086 Uiso 1 1 calc R U . . .
H16C H 0.062261 0.071146 0.348052 0.086 Uiso 1 1 calc R U . . .
C30 C 0.4005(4) 0.05367(18) 0.1350(2) 0.0549(10) Uani 1 1 d . . . . .
H30 H 0.322534 0.073017 0.127412 0.066 Uiso 1 1 calc R U . . .
C22 C -0.2214(3) 0.2929(2) 0.01764(19) 0.0519(10) Uani 1 1 d . . . . .
H22A H -0.272695 0.279273 0.042446 0.078 Uiso 1 1 calc R U . . .
H22B H -0.273149 0.284883 -0.025594 0.078 Uiso 1 1 calc R U . . .
H22C H -0.187942 0.341077 0.044120 0.078 Uiso 1 1 calc R U . . .
C47 C 0.5108(3) 0.1645(2) 0.0144(2) 0.0550(10) Uani 1 1 d . . . . .
H47A H 0.499095 0.115035 -0.008029 0.082 Uiso 1 1 calc R U . . .
H47B H 0.567780 0.181702 0.058482 0.082 Uiso 1 1 calc R U . . .
H47C H 0.546740 0.181261 -0.013317 0.082 Uiso 1 1 calc R U . . .
C75 C -0.1000(3) 0.1791(2) 0.46509(19) 0.0610(11) Uani 1 1 d . . . . .
H75 H -0.137682 0.184794 0.427354 0.073 Uiso 1 1 calc R U . . .
C77 C 0.0492(4) 0.2832(2) 0.49993(18) 0.0550(10) Uani 1 1 d D U . . .
H77 H 0.116973 0.312578 0.540075 0.066 Uiso 0.85(3) 1 calc R U P C 1
H77A H 0.129053 0.311216 0.531467 0.066 Uiso 0.15(3) 1 calc R U P C 2
C93 C 0.2299(4) 0.5664(2) 0.7614(2) 0.0613(11) Uani 1 1 d . . . . .
H93A H 0.252233 0.573754 0.724696 0.092 Uiso 1 1 calc R U . . .
H93B H 0.303648 0.580822 0.798199 0.092 Uiso 1 1 calc R U . . .
H93C H 0.163202 0.592719 0.777832 0.092 Uiso 1 1 calc R U . . .
C27 C 0.6372(3) 0.1143(3) 0.2985(3) 0.0616(12) Uani 1 1 d . . . . .
H27 H 0.703963 0.097960 0.316884 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1203(4) -0.02079(19) 0.2339(2) 0.0649(12) Uani 1 1 d . . . . .
H17A H 0.196132 0.003815 0.268747 0.097 Uiso 1 1 calc R U . . .
H17B H 0.139561 -0.034718 0.189313 0.097 Uiso 1 1 calc R U . . .
H17C H 0.090241 -0.060860 0.237700 0.097 Uiso 1 1 calc R U . . .
C80 C 0.0594(4) 0.1505(2) 0.6358(2) 0.0669(11) Uani 1 1 d D U . . .
H80 H 0.110062 0.194501 0.670539 0.080 Uiso 0.67(4) 1 calc R U P D 1
H80A H 0.126129 0.187932 0.669940 0.080 Uiso 0.33(4) 1 calc R U P D 2
C46 C 0.2966(4) 0.1633(2) -0.0454(2) 0.0698(12) Uani 1 1 d . . . . .
H46A H 0.328364 0.185352 -0.070000 0.105 Uiso 1 1 calc R U . . .
H46B H 0.212309 0.173958 -0.039560 0.105 Uiso 1 1 calc R U . . .
H46C H 0.293165 0.114319 -0.070911 0.105 Uiso 1 1 calc R U . . .
C73 C -0.0952(4) 0.1167(2) 0.5270(2) 0.0733(14) Uani 1 1 d . . . . .
H73 H -0.129732 0.079478 0.531741 0.088 Uiso 1 1 calc R U . . .
C74 C -0.1459(4) 0.1253(3) 0.4723(2) 0.0789(16) Uani 1 1 d . . . . .
H74 H -0.213616 0.093480 0.439022 0.095 Uiso 1 1 calc R U . . .
C91 C 0.0515(4) 0.2840(2) 0.8176(2) 0.0730(13) Uani 1 1 d . . . . .
H91A H 0.064438 0.238981 0.812594 0.110 Uiso 1 1 calc R U . . .
H91B H 0.003616 0.279801 0.775074 0.110 Uiso 1 1 calc R U . . .
H91C H 0.004968 0.305288 0.853273 0.110 Uiso 1 1 calc R U . . .
C94 C 0.0633(4) 0.4704(2) 0.6818(2) 0.0714(12) Uani 1 1 d . . . . .
H94A H -0.002097 0.495459 0.701942 0.107 Uiso 1 1 calc R U . . .
H94B H 0.036018 0.421821 0.663642 0.107 Uiso 1 1 calc R U . . .
H94C H 0.078449 0.480203 0.645303 0.107 Uiso 1 1 calc R U . . .
C90 C 0.2512(4) 0.3339(2) 0.9037(2) 0.0722(13) Uani 1 1 d . . . . .
H90A H 0.201888 0.353334 0.938288 0.108 Uiso 1 1 calc R U . . .
H90B H 0.331158 0.363510 0.917247 0.108 Uiso 1 1 calc R U . . .
H90C H 0.267282 0.289217 0.898319 0.108 Uiso 1 1 calc R U . . .
C68 C 0.7667(4) 0.4845(2) 0.9085(2) 0.0718(13) Uani 1 1 d . U . . .
H68A H 0.722586 0.523003 0.913811 0.108 Uiso 1 1 calc R U . . .
H68B H 0.813290 0.474442 0.872643 0.108 Uiso 1 1 calc R U . . .
H68C H 0.825208 0.495566 0.950924 0.108 Uiso 1 1 calc R U . . .
C32 C 0.4805(5) 0.0568(2) 0.0869(2) 0.0796(14) Uani 1 1 d . . . . .
H32A H 0.505471 0.104038 0.097967 0.119 Uiso 1 1 calc R U . . .
H32B H 0.431818 0.032476 0.040432 0.119 Uiso 1 1 calc R U . . .
H32C H 0.555506 0.035773 0.091349 0.119 Uiso 1 1 calc R U . . .
C78 C 0.1101(12) 0.2582(4) 0.4381(4) 0.0629(19) Uani 0.85(3) 1 d D U P C 1
H78A H 0.174958 0.231177 0.442968 0.094 Uiso 0.85(3) 1 calc R U P C 1
H78B H 0.148072 0.297166 0.434801 0.094 Uiso 0.85(3) 1 calc R U P C 1
H78C H 0.046004 0.230472 0.397210 0.094 Uiso 0.85(3) 1 calc R U P C 1
C15 C -0.0977(4) -0.0152(2) 0.1880(2) 0.0722(13) Uani 1 1 d . . . . .
H15A H -0.124981 -0.055821 0.191706 0.108 Uiso 1 1 calc R U . . .
H15B H -0.077998 -0.028443 0.143678 0.108 Uiso 1 1 calc R U . . .
H15C H -0.164854 0.012810 0.193578 0.108 Uiso 1 1 calc R U . . .
C21 C -0.1704(4) 0.1771(2) -0.0384(2) 0.0757(13) Uani 1 1 d . . . . .
H21A H -0.103672 0.149525 -0.051567 0.114 Uiso 1 1 calc R U . . .
H21B H -0.228028 0.172150 -0.078866 0.114 Uiso 1 1 calc R U . . .
H21C H -0.216356 0.162192 -0.012519 0.114 Uiso 1 1 calc R U . . .
C79 C -0.0485(9) 0.3280(4) 0.4943(4) 0.076(2) Uani 0.85(3) 1 d D U P C 1
H79A H -0.115353 0.301508 0.454402 0.114 Uiso 0.85(3) 1 calc R U P C 1
H79B H -0.008403 0.366053 0.490269 0.114 Uiso 0.85(3) 1 calc R U P C 1
H79C H -0.084175 0.345268 0.534669 0.114 Uiso 0.85(3) 1 calc R U P C 1
C34 C 0.5951(11) 0.3218(6) 0.3617(7) 0.057(2) Uani 0.559(19) 1 d D U P A 1
H34A H 0.582709 0.368327 0.389860 0.086 Uiso 0.559(19) 1 calc R U P A 1
H34B H 0.602432 0.316390 0.317109 0.086 Uiso 0.559(19) 1 calc R U P A 1
H34C H 0.671887 0.312129 0.382827 0.086 Uiso 0.559(19) 1 calc R U P A 1
C70 C 0.6014(4) 0.4416(3) 0.9464(2) 0.0900(16) Uani 1 1 d . U . . .
H70A H 0.661726 0.458289 0.989410 0.135 Uiso 1 1 calc R U . . .
H70B H 0.545426 0.402038 0.939284 0.135 Uiso 1 1 calc R U . . .
H70C H 0.551914 0.477172 0.947328 0.135 Uiso 1 1 calc R U . . .
C23 C -0.0356(4) 0.2762(3) -0.0311(2) 0.0861(16) Uani 1 1 d . U . . .
H23A H 0.003255 0.323090 -0.001025 0.129 Uiso 1 1 calc R U . . .
H23B H -0.089712 0.273955 -0.071284 0.129 Uiso 1 1 calc R U . . .
H23C H 0.029967 0.247807 -0.044366 0.129 Uiso 1 1 calc R U . . .
C31 C 0.3613(5) -0.0199(2) 0.1180(3) 0.0901(17) Uani 1 1 d . . . . .
H31A H 0.436150 -0.041524 0.120478 0.135 Uiso 1 1 calc R U . . .
H31B H 0.309081 -0.043767 0.072400 0.135 Uiso 1 1 calc R U . . .
H31C H 0.313399 -0.021498 0.150350 0.135 Uiso 1 1 calc R U . . .
C82 C -0.0390(16) 0.1336(8) 0.6700(10) 0.083(3) Uani 0.67(4) 1 d D U P D 1
H82A H -0.088785 0.089491 0.638863 0.125 Uiso 0.67(4) 1 calc R U P D 1
H82B H -0.094251 0.168345 0.681785 0.125 Uiso 0.67(4) 1 calc R U P D 1
H82C H 0.003721 0.132306 0.710883 0.125 Uiso 0.67(4) 1 calc R U P D 1
C69 C 0.7451(5) 0.3653(3) 0.8846(2) 0.0898(15) Uani 1 1 d . U . . .
H69A H 0.794728 0.356712 0.850127 0.135 Uiso 1 1 calc R U . . .
H69B H 0.687473 0.324264 0.871994 0.135 Uiso 1 1 calc R U . . .
H69C H 0.801277 0.378082 0.928088 0.135 Uiso 1 1 calc R U . . .
C35 C 0.4746(13) 0.2779(5) 0.4230(4) 0.058(2) Uani 0.559(19) 1 d D U P A 1
H35A H 0.553334 0.268779 0.442962 0.087 Uiso 0.559(19) 1 calc R U P A 1
H35B H 0.405249 0.244768 0.417378 0.087 Uiso 0.559(19) 1 calc R U P A 1
H35C H 0.459853 0.323483 0.452600 0.087 Uiso 0.559(19) 1 calc R U P A 1
C81 C 0.1506(18) 0.0980(9) 0.6220(9) 0.080(3) Uani 0.67(4) 1 d D U P D 1
H81A H 0.180374 0.093772 0.663091 0.121 Uiso 0.67(4) 1 calc R U P D 1
H81B H 0.222232 0.112656 0.608270 0.121 Uiso 0.67(4) 1 calc R U P D 1
H81C H 0.107269 0.054147 0.585993 0.121 Uiso 0.67(4) 1 calc R U P D 1
C62 C 0.4320(12) 0.0906(5) 0.3965(4) 0.0592(19) Uani 0.503(15) 1 d D U P B 1
H62A H 0.443330 0.045295 0.364412 0.089 Uiso 0.503(15) 1 calc R U P B 1
H62B H 0.508121 0.122353 0.408071 0.089 Uiso 0.503(15) 1 calc R U P B 1
H62C H 0.360832 0.105021 0.376236 0.089 Uiso 0.503(15) 1 calc R U P B 1
C35A C 0.4110(16) 0.2767(6) 0.4087(6) 0.060(3) Uani 0.441(19) 1 d D U P A 2
H35D H 0.460535 0.262249 0.438940 0.090 Uiso 0.441(19) 1 calc R U P A 2
H35E H 0.330324 0.247094 0.387069 0.090 Uiso 0.441(19) 1 calc R U P A 2
H35F H 0.396642 0.323368 0.434600 0.090 Uiso 0.441(19) 1 calc R U P A 2
C34A C 0.5884(14) 0.3334(7) 0.3861(8) 0.058(3) Uani 0.441(19) 1 d D U P A 2
H34D H 0.652605 0.327825 0.418338 0.087 Uiso 0.441(19) 1 calc R U P A 2
H34E H 0.553840 0.375127 0.409644 0.087 Uiso 0.441(19) 1 calc R U P A 2
H34F H 0.626087 0.335922 0.350814 0.087 Uiso 0.441(19) 1 calc R U P A 2
C63 C 0.5248(7) 0.0673(5) 0.4914(6) 0.056(2) Uani 0.503(15) 1 d D U P B 1
H63A H 0.511415 0.067566 0.533250 0.084 Uiso 0.503(15) 1 calc R U P B 1
H63B H 0.600007 0.098988 0.501296 0.084 Uiso 0.503(15) 1 calc R U P B 1
H63C H 0.535648 0.021711 0.459705 0.084 Uiso 0.503(15) 1 calc R U P B 1
C63A C 0.5345(6) 0.0668(5) 0.4607(7) 0.064(2) Uani 0.497(15) 1 d D U P B 2
H63D H 0.568074 0.070952 0.505429 0.097 Uiso 0.497(15) 1 calc R U P B 2
H63E H 0.591153 0.095272 0.450988 0.097 Uiso 0.497(15) 1 calc R U P B 2
H63F H 0.526971 0.019626 0.426719 0.097 Uiso 0.497(15) 1 calc R U P B 2
C62A C 0.3718(11) 0.0954(5) 0.3909(4) 0.0554(19) Uani 0.497(15) 1 d D U P B 2
H62D H 0.375748 0.052191 0.352615 0.083 Uiso 0.497(15) 1 calc R U P B 2
H62E H 0.431255 0.130882 0.392493 0.083 Uiso 0.497(15) 1 calc R U P B 2
H62F H 0.286729 0.106796 0.385707 0.083 Uiso 0.497(15) 1 calc R U P B 2
C64A C 0.3071(9) 0.0353(8) 0.4536(9) 0.044(2) Uani 0.497(15) 1 d D U P B 2
H64D H 0.223662 0.046047 0.442016 0.067 Uiso 0.497(15) 1 calc R U P B 2
H64E H 0.317122 0.033982 0.496757 0.067 Uiso 0.497(15) 1 calc R U P B 2
H64F H 0.316622 -0.008859 0.418367 0.067 Uiso 0.497(15) 1 calc R U P B 2
C78A C 0.055(5) 0.249(2) 0.4252(8) 0.060(5) Uani 0.15(3) 1 d D U P C 2
H78D H 0.113418 0.215510 0.417549 0.090 Uiso 0.15(3) 1 calc R U P C 2
H78E H 0.083874 0.282634 0.412317 0.090 Uiso 0.15(3) 1 calc R U P C 2
H78F H -0.028632 0.225616 0.397861 0.090 Uiso 0.15(3) 1 calc R U P C 2
C79A C -0.067(3) 0.319(2) 0.509(2) 0.067(6) Uani 0.15(3) 1 d D U P C 2
H79D H -0.128114 0.299033 0.465547 0.101 Uiso 0.15(3) 1 calc R U P C 2
H79E H -0.042916 0.367065 0.523276 0.101 Uiso 0.15(3) 1 calc R U P C 2
H79F H -0.104800 0.313255 0.542528 0.101 Uiso 0.15(3) 1 calc R U P C 2
C81A C 0.107(4) 0.0820(10) 0.6059(16) 0.073(4) Uani 0.33(4) 1 d D U P D 2
H81D H 0.139378 0.070744 0.642152 0.109 Uiso 0.33(4) 1 calc R U P D 2
H81E H 0.173456 0.084368 0.582726 0.109 Uiso 0.33(4) 1 calc R U P D 2
H81F H 0.037304 0.047073 0.573748 0.109 Uiso 0.33(4) 1 calc R U P D 2
C82A C -0.057(3) 0.1440(17) 0.663(2) 0.079(5) Uani 0.33(4) 1 d D U P D 2
H82D H -0.115722 0.103793 0.629598 0.118 Uiso 0.33(4) 1 calc R U P D 2
H82E H -0.098557 0.184217 0.673038 0.118 Uiso 0.33(4) 1 calc R U P D 2
H82F H -0.032503 0.139723 0.704687 0.118 Uiso 0.33(4) 1 calc R U P D 2
C99 C 0.2802(6) 0.4147(3) 0.4390(3) 0.094(2) Uani 0.580(7) 1 d G U P E 1
H99 H 0.311137 0.378028 0.406634 0.113 Uiso 0.580(7) 1 calc R U P E 1
C100 C 0.2087(6) 0.4547(3) 0.4190(3) 0.083(2) Uani 0.580(7) 1 d G U P E 1
H100 H 0.190832 0.445408 0.373015 0.100 Uiso 0.580(7) 1 calc R U P E 1
C95 C 0.1634(6) 0.5083(3) 0.4663(3) 0.092(2) Uani 0.580(7) 1 d G U P E 1
H95 H 0.114607 0.535676 0.452616 0.110 Uiso 0.580(7) 1 calc R U P E 1
C96 C 0.1896(6) 0.5219(3) 0.5335(3) 0.093(2) Uani 0.580(7) 1 d G U P E 1
H96 H 0.158686 0.558566 0.565837 0.111 Uiso 0.580(7) 1 calc R U P E 1
C97 C 0.2611(6) 0.4819(3) 0.5535(2) 0.094(3) Uani 0.580(7) 1 d G U P E 1
H97 H 0.278991 0.491187 0.599457 0.113 Uiso 0.580(7) 1 calc R U P E 1
C98 C 0.3064(6) 0.4283(3) 0.5062(3) 0.098(3) Uani 0.580(7) 1 d G U P E 1
H98 H 0.355218 0.400919 0.519857 0.118 Uiso 0.580(7) 1 calc R U P E 1
C106 C 0.6065(7) 0.1466(5) 0.7159(4) 0.141(3) Uani 0.633(12) 1 d G U P F 1
H106 H 0.665709 0.129464 0.688525 0.169 Uiso 0.633(12) 1 calc R U P F 1
C101 C 0.5231(9) 0.1860(4) 0.7025(4) 0.113(3) Uani 0.633(12) 1 d G U P F 1
H101 H 0.525291 0.195792 0.665940 0.136 Uiso 0.633(12) 1 calc R U P F 1
C102 C 0.4364(8) 0.2110(4) 0.7426(4) 0.112(3) Uani 0.633(12) 1 d G U P F 1
H102 H 0.379429 0.237965 0.733473 0.135 Uiso 0.633(12) 1 calc R U P F 1
C103 C 0.4332(7) 0.1967(4) 0.7962(4) 0.134(3) Uani 0.633(12) 1 d G U P F 1
H103 H 0.373984 0.213812 0.823592 0.160 Uiso 0.633(12) 1 calc R U P F 1
C104 C 0.5166(10) 0.1573(5) 0.8096(4) 0.135(3) Uani 0.633(12) 1 d G U P F 1
H104 H 0.514401 0.147485 0.846178 0.162 Uiso 0.633(12) 1 calc R U P F 1
C105 C 0.6033(9) 0.1322(5) 0.7695(4) 0.135(3) Uani 0.633(12) 1 d G U P F 1
H105 H 0.660264 0.105310 0.778645 0.162 Uiso 0.633(12) 1 calc R U P F 1
C198 C 0.1735(8) 0.4721(7) 0.5267(5) 0.125(4) Uani 0.420(7) 1 d G U P E 2
H114 H 0.110612 0.468028 0.549539 0.150 Uiso 0.420(7) 1 calc R U P E 2
C197 C 0.2980(9) 0.4712(6) 0.5517(4) 0.114(4) Uani 0.420(7) 1 d G U P E 2
H115 H 0.320181 0.466457 0.591643 0.137 Uiso 0.420(7) 1 calc R U P E 2
C196 C 0.3901(7) 0.4771(6) 0.5183(4) 0.101(3) Uani 0.420(7) 1 d G U P E 2
H111 H 0.475181 0.476447 0.535378 0.121 Uiso 0.420(7) 1 calc R U P E 2
C195 C 0.3577(7) 0.4840(6) 0.4599(4) 0.108(3) Uani 0.420(7) 1 d G U P E 2
H110 H 0.420613 0.488008 0.437008 0.130 Uiso 0.420(7) 1 calc R U P E 2
C200 C 0.2332(8) 0.4849(6) 0.4348(4) 0.112(3) Uani 0.420(7) 1 d G U P E 2
H112 H 0.211046 0.489579 0.394903 0.134 Uiso 0.420(7) 1 calc R U P E 2
C199 C 0.1411(7) 0.4790(7) 0.4683(5) 0.120(4) Uani 0.420(7) 1 d G U P E 2
H113 H 0.056044 0.479589 0.451168 0.145 Uiso 0.420(7) 1 calc R U P E 2
C201 C 0.4839(12) 0.2018(6) 0.7179(7) 0.085(4) Uiso 0.367(12) 1 d G U P F 2
H119 H 0.463192 0.235076 0.703986 0.102 Uiso 0.367(12) 1 calc R U P F 2
C206 C 0.4120(9) 0.1863(6) 0.7558(8) 0.113(5) Uiso 0.367(12) 1 d G U P F 2
H118 H 0.342223 0.208953 0.767792 0.136 Uiso 0.367(12) 1 calc R U P F 2
C205 C 0.4423(12) 0.1377(7) 0.7761(7) 0.116(5) Uiso 0.367(12) 1 d G U P F 2
H116 H 0.393161 0.127056 0.801981 0.139 Uiso 0.367(12) 1 calc R U P F 2
C204 C 0.5444(12) 0.1045(6) 0.7585(7) 0.111(4) Uiso 0.367(12) 1 d G U P F 2
H117 H 0.565069 0.071281 0.772366 0.133 Uiso 0.367(12) 1 calc R U P F 2
C203 C 0.6162(9) 0.1200(6) 0.7206(6) 0.103(4) Uiso 0.367(12) 1 d G U P F 2
H120 H 0.686040 0.097402 0.708560 0.124 Uiso 0.367(12) 1 calc R U P F 2
C202 C 0.5860(12) 0.1687(7) 0.7003(6) 0.096(4) Uiso 0.367(12) 1 d G U P F 2
H121 H 0.635104 0.179300 0.674370 0.116 Uiso 0.367(12) 1 calc R U P F 2
C122 C -0.0774(9) 0.0145(6) 0.0278(5) 0.084(3) Uani 0.5 1 d G U P G -1
H122 H -0.142510 0.027970 0.051914 0.101 Uiso 0.5 1 calc R U P G -1
C124 C -0.0829(8) -0.0526(6) -0.0188(5) 0.075(3) Uani 0.5 1 d G U P G -1
H124 H -0.151735 -0.085061 -0.026643 0.090 Uiso 0.5 1 calc R U P G -1
C123 C 0.0123(9) -0.0723(6) -0.0541(5) 0.083(3) Uani 0.5 1 d G U P G -1
H123 H 0.008564 -0.118232 -0.085976 0.099 Uiso 0.5 1 calc R U P G -1
C109 C 0.1130(9) -0.0249(6) -0.0427(5) 0.094(3) Uani 0.5 1 d G U P G -1
H109 H 0.178090 -0.038371 -0.066752 0.113 Uiso 0.5 1 calc R U P G -1
C107 C 0.1185(9) 0.0422(6) 0.0040(5) 0.096(3) Uani 0.5 1 d G U P G -1
H107 H 0.187317 0.074660 0.011805 0.115 Uiso 0.5 1 calc R U P G -1
C108 C 0.0233(10) 0.0619(6) 0.0392(5) 0.083(3) Uani 0.5 1 d G U P G -1
H108 H 0.027018 0.107832 0.071139 0.099 Uiso 0.5 1 calc R U P G -1
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 0.0228(8) 0.0528(12) 0.0480(11) 0.0335(10) 0.0091(8) 0.0058(8)
F2 0.0235(9) 0.0534(12) 0.0396(10) 0.0141(9) 0.0102(8) 0.0064(8)
O1 0.0263(10) 0.0263(11) 0.0272(11) 0.0149(9) 0.0079(8) 0.0056(8)
O2 0.0271(10) 0.0258(12) 0.0256(11) 0.0141(9) 0.0054(8) 0.0050(8)
N2 0.0214(11) 0.0291(14) 0.0265(13) 0.0149(11) 0.0059(10) 0.0008(10)
N1 0.0197(11) 0.0279(14) 0.0250(13) 0.0125(11) 0.0061(10) 0.0044(10)
N3 0.0198(12) 0.0343(15) 0.0300(14) 0.0164(12) 0.0059(10) 0.0039(10)
N4 0.0203(12) 0.0361(15) 0.0275(13) 0.0164(12) 0.0075(10) 0.0087(10)
C48 0.0289(15) 0.0258(17) 0.0234(15) 0.0146(14) 0.0062(12) 0.0047(12)
C49 0.0208(14) 0.0310(18) 0.0259(15) 0.0155(14) 0.0037(12) 0.0044(12)
C2 0.0231(14) 0.0265(16) 0.0198(14) 0.0117(13) 0.0046(12) 0.0058(12)
C13 0.0270(14) 0.0233(16) 0.0251(15) 0.0136(13) 0.0054(12) 0.0067(12)
C53 0.0283(15) 0.0335(18) 0.0283(16) 0.0201(15) 0.0111(13) 0.0053(13)
C59 0.0231(14) 0.0265(17) 0.0288(16) 0.0148(14) 0.0070(12) 0.0068(12)
C12 0.0209(14) 0.0231(16) 0.0313(16) 0.0139(13) 0.0077(12) 0.0025(11)
C1 0.0266(14) 0.0243(16) 0.0210(14) 0.0119(13) 0.0063(12) 0.0048(12)
C55 0.0239(14) 0.0262(17) 0.0317(16) 0.0147(14) 0.0087(13) 0.0019(12)
C11 0.0279(15) 0.0329(18) 0.0311(16) 0.0197(15) 0.0099(13) 0.0031(13)
C6 0.0267(15) 0.0368(18) 0.0276(16) 0.0194(14) 0.0136(13) 0.0116(13)
C8 0.0263(15) 0.0307(18) 0.0378(18) 0.0209(15) 0.0131(13) 0.0107(13)
C60 0.0241(14) 0.0267(17) 0.0242(15) 0.0137(13) 0.0024(12) 0.0036(12)
C36 0.0206(14) 0.0358(19) 0.0302(16) 0.0220(15) 0.0051(12) -0.0002(12)
C5 0.0248(14) 0.0391(19) 0.0316(17) 0.0218(15) 0.0082(13) 0.0027(13)
C52 0.0259(15) 0.0346(19) 0.0378(18) 0.0190(16) 0.0147(13) 0.0087(13)
C3 0.0280(15) 0.0275(17) 0.0261(15) 0.0138(14) 0.0063(12) 0.0081(12)
C10 0.0293(15) 0.0320(18) 0.0339(17) 0.0200(15) 0.0064(13) 0.0029(13)
C50 0.0256(15) 0.0286(18) 0.0343(17) 0.0145(15) 0.0059(13) 0.0009(13)
C54 0.0270(15) 0.0354(19) 0.0331(17) 0.0159(15) 0.0111(13) 0.0016(13)
C24 0.0232(14) 0.0308(18) 0.0338(17) 0.0188(15) 0.0101(13) 0.0080(12)
C83 0.0183(14) 0.043(2) 0.0268(16) 0.0147(15) 0.0047(12) 0.0062(13)
C37 0.0225(14) 0.041(2) 0.0297(16) 0.0176(15) 0.0056(13) 0.0018(13)
C57 0.0273(15) 0.0391(19) 0.0310(17) 0.0203(15) 0.0038(13) 0.0058(13)
C9 0.0233(14) 0.041(2) 0.0386(18) 0.0254(16) 0.0081(13) 0.0089(13)
C41 0.0266(15) 0.0338(19) 0.0338(17) 0.0191(15) 0.0033(13) 0.0000(13)
C4 0.0314(15) 0.0301(17) 0.0257(16) 0.0157(14) 0.0060(13) 0.0021(13)
C51 0.0323(16) 0.0313(18) 0.0374(18) 0.0176(15) 0.0119(14) 0.0061(13)
C58 0.0280(15) 0.0392(19) 0.0283(16) 0.0191(15) 0.0095(13) 0.0074(13)
C71 0.0232(15) 0.0379(19) 0.0320(17) 0.0096(15) 0.0096(13) 0.0010(13)
C56 0.0222(14) 0.0404(19) 0.0335(17) 0.0187(15) 0.0063(13) 0.0037(13)
C25 0.0253(15) 0.051(2) 0.0356(18) 0.0272(17) 0.0062(14) 0.0028(14)
C7 0.0296(15) 0.046(2) 0.0360(18) 0.0281(16) 0.0163(14) 0.0150(14)
C38 0.0284(16) 0.058(2) 0.0359(18) 0.0296(18) 0.0096(14) 0.0057(15)
C88 0.0264(15) 0.051(2) 0.0329(18) 0.0197(17) 0.0083(14) 0.0038(14)
C84 0.0238(15) 0.040(2) 0.0330(17) 0.0112(16) 0.0051(13) 0.0062(14)
C42 0.0440(18) 0.0285(18) 0.0359(18) 0.0132(15) 0.0125(15) 0.0002(14)
C65 0.0470(19) 0.038(2) 0.0320(18) 0.0131(16) 0.0132(15) -0.0086(15)
C40 0.0431(19) 0.038(2) 0.051(2) 0.0265(18) 0.0126(17) 0.0017(15)
C66 0.0231(15) 0.057(2) 0.042(2) 0.0150(18) 0.0125(14) 0.0031(15)
C45 0.0390(18) 0.045(2) 0.0336(18) 0.0141(17) 0.0156(15) 0.0009(15)
C39 0.0360(18) 0.054(2) 0.053(2) 0.038(2) 0.0149(16) 0.0018(16)
C76 0.0279(16) 0.056(2) 0.0358(19) 0.0114(18) 0.0055(15) 0.0138(16)
C14 0.0406(18) 0.038(2) 0.050(2) 0.0260(18) 0.0142(16) 0.0034(15)
C29 0.0338(17) 0.038(2) 0.057(2) 0.0255(18) 0.0214(16) 0.0116(15)
C19 0.052(2) 0.061(2) 0.049(2) 0.039(2) 0.0295(17) 0.0338(18)
C18 0.0292(17) 0.075(3) 0.062(2) 0.054(2) 0.0213(16) 0.0185(16)
C92 0.047(2) 0.044(2) 0.049(2) 0.0268(18) 0.0190(17) 0.0208(16)
C33 0.0465(19) 0.048(2) 0.0345(18) 0.0166(17) 0.0014(15) -0.0005(16)
C67 0.0332(17) 0.077(3) 0.0372(18) 0.0355(18) 0.0058(14) 0.0122(16)
C87 0.0335(18) 0.068(3) 0.0321(19) 0.0184(19) 0.0128(15) 0.0023(17)
C85 0.0412(19) 0.048(2) 0.044(2) 0.0129(18) 0.0140(17) 0.0137(16)
C64 0.046(3) 0.031(4) 0.050(5) 0.015(3) 0.011(3) 0.004(3)
C44 0.057(2) 0.043(2) 0.041(2) 0.0151(18) 0.0086(17) 0.0010(17)
C26 0.0289(17) 0.082(3) 0.055(2) 0.049(2) 0.0039(16) 0.0075(18)
C89 0.058(2) 0.068(3) 0.050(2) 0.037(2) 0.0279(19) 0.0135(19)
C20 0.0341(17) 0.052(2) 0.0407(19) 0.0284(18) 0.0076(15) 0.0086(15)
C72 0.045(2) 0.048(2) 0.048(2) 0.0131(19) 0.0212(17) -0.0085(17)
C61 0.0445(15) 0.0312(17) 0.0642(19) 0.0085(15) 0.0297(15) 0.0071(12)
C28 0.047(2) 0.057(3) 0.100(4) 0.052(3) 0.042(2) 0.032(2)
B2 0.0217(16) 0.035(2) 0.038(2) 0.0248(18) 0.0099(15) 0.0094(14)
C86 0.0389(19) 0.059(3) 0.040(2) 0.0064(19) 0.0167(16) 0.0091(18)
B1 0.0209(16) 0.029(2) 0.0246(17) 0.0085(15) 0.0079(14) 0.0016(14)
C43 0.051(2) 0.044(2) 0.055(2) 0.0173(19) 0.0188(18) 0.0100(17)
C16 0.068(2) 0.062(3) 0.073(3) 0.051(2) 0.035(2) 0.019(2)
C30 0.062(2) 0.035(2) 0.059(3) 0.0082(19) 0.027(2) 0.0172(18)
C22 0.0398(19) 0.075(3) 0.054(2) 0.043(2) 0.0029(17) 0.0107(18)
C47 0.057(2) 0.053(2) 0.056(2) 0.020(2) 0.0269(19) 0.0127(19)
C75 0.0320(19) 0.088(3) 0.040(2) 0.010(2) 0.0018(17) 0.012(2)
C77 0.064(2) 0.066(2) 0.040(2) 0.0303(19) 0.0010(17) 0.0205(19)
C93 0.062(2) 0.059(3) 0.076(3) 0.042(2) 0.014(2) 0.015(2)
C27 0.034(2) 0.098(4) 0.099(4) 0.080(3) 0.022(2) 0.030(2)
C17 0.074(3) 0.041(2) 0.108(4) 0.048(2) 0.048(3) 0.018(2)
C80 0.090(3) 0.053(2) 0.066(3) 0.033(2) 0.029(2) -0.011(2)
C46 0.069(3) 0.068(3) 0.044(2) 0.004(2) 0.007(2) 0.001(2)
C73 0.060(3) 0.066(3) 0.066(3) 0.005(2) 0.029(2) -0.028(2)
C74 0.036(2) 0.105(4) 0.050(3) -0.001(3) 0.010(2) -0.017(2)
C91 0.095(3) 0.067(3) 0.059(3) 0.035(2) 0.013(2) -0.011(2)
C94 0.078(3) 0.090(3) 0.052(3) 0.043(3) 0.000(2) 0.007(2)
C90 0.064(3) 0.103(4) 0.083(3) 0.070(3) 0.020(2) 0.014(2)
C68 0.053(2) 0.101(3) 0.050(2) 0.034(2) -0.0111(19) -0.011(2)
C32 0.110(4) 0.062(3) 0.069(3) 0.024(3) 0.042(3) 0.011(3)
C78 0.068(5) 0.082(4) 0.052(3) 0.043(3) 0.010(3) 0.018(3)
C15 0.070(3) 0.049(3) 0.089(3) 0.034(3) -0.001(2) -0.019(2)
C21 0.090(3) 0.071(3) 0.047(2) 0.015(2) -0.004(2) 0.022(3)
C79 0.097(4) 0.080(4) 0.052(4) 0.035(3) 0.001(3) 0.039(3)
C34 0.060(4) 0.049(5) 0.051(6) 0.018(4) 0.000(4) -0.001(4)
C70 0.044(2) 0.177(5) 0.037(2) 0.043(3) 0.0025(18) 0.000(3)
C23 0.053(2) 0.174(5) 0.082(3) 0.101(3) 0.017(2) 0.021(3)
C31 0.118(4) 0.041(3) 0.096(4) 0.006(3) 0.063(3) 0.005(3)
C82 0.115(5) 0.071(5) 0.069(5) 0.033(4) 0.040(5) -0.018(4)
C69 0.099(3) 0.105(4) 0.067(3) 0.050(3) -0.014(3) 0.033(3)
C35 0.061(5) 0.063(4) 0.034(4) 0.011(3) 0.005(4) 0.008(4)
C81 0.097(6) 0.075(5) 0.076(5) 0.043(4) 0.013(5) -0.002(5)
C62 0.063(5) 0.042(4) 0.067(3) 0.011(3) 0.041(3) 0.012(4)
C35A 0.061(6) 0.060(5) 0.043(5) 0.012(4) 0.010(5) -0.008(5)
C34A 0.062(5) 0.051(5) 0.046(6) 0.014(5) 0.003(5) -0.016(4)
C63 0.044(3) 0.040(4) 0.069(4) 0.005(3) 0.028(3) 0.014(3)
C63A 0.043(2) 0.043(4) 0.082(5) -0.001(4) 0.033(3) 0.010(2)
C62A 0.061(5) 0.037(4) 0.057(3) 0.003(3) 0.041(3) 0.008(4)
C64A 0.035(3) 0.029(3) 0.060(5) 0.012(3) 0.010(3) 0.007(3)
C78A 0.065(8) 0.074(7) 0.048(7) 0.035(6) 0.005(7) 0.018(7)
C79A 0.084(7) 0.073(7) 0.050(7) 0.035(7) 0.002(7) 0.022(7)
C81A 0.100(7) 0.062(6) 0.068(7) 0.042(5) 0.021(6) -0.005(6)
C82A 0.104(7) 0.070(7) 0.064(6) 0.032(6) 0.029(6) -0.015(6)
C99 0.100(4) 0.105(5) 0.080(4) 0.041(4) 0.021(4) 0.040(4)
C100 0.100(4) 0.085(4) 0.087(4) 0.057(3) 0.022(4) 0.014(3)
C95 0.106(4) 0.073(4) 0.104(4) 0.049(4) 0.011(4) 0.019(3)
C96 0.093(4) 0.072(4) 0.099(4) 0.030(4) 0.011(4) 0.020(3)
C97 0.081(4) 0.098(5) 0.083(4) 0.027(4) 0.007(4) 0.021(4)
C98 0.095(4) 0.112(5) 0.080(4) 0.035(4) 0.012(4) 0.048(4)
C106 0.172(6) 0.149(5) 0.137(5) 0.073(5) 0.084(5) 0.080(5)
C101 0.160(6) 0.129(5) 0.122(5) 0.094(4) 0.089(4) 0.072(4)
C102 0.161(5) 0.121(5) 0.128(5) 0.096(4) 0.083(4) 0.081(4)
C103 0.177(6) 0.141(5) 0.124(5) 0.075(4) 0.072(4) 0.090(4)
C104 0.179(6) 0.150(5) 0.119(5) 0.082(4) 0.061(4) 0.089(5)
C105 0.172(6) 0.143(5) 0.130(5) 0.081(4) 0.057(5) 0.102(4)
C198 0.114(6) 0.195(8) 0.093(5) 0.090(6) 0.030(5) 0.008(6)
C197 0.109(6) 0.179(8) 0.087(5) 0.087(6) 0.028(5) 0.016(6)
C196 0.102(5) 0.165(8) 0.083(5) 0.096(5) 0.027(4) 0.029(5)
C195 0.103(5) 0.178(8) 0.087(5) 0.095(5) 0.029(5) 0.030(6)
C200 0.105(5) 0.183(8) 0.091(5) 0.099(6) 0.031(5) 0.018(6)
C199 0.111(6) 0.191(8) 0.097(5) 0.098(6) 0.028(5) 0.010(6)
C122 0.084(5) 0.104(5) 0.073(5) 0.033(4) 0.054(4) 0.036(4)
C124 0.067(4) 0.087(4) 0.081(4) 0.041(3) 0.037(3) 0.005(3)
C123 0.086(5) 0.092(5) 0.072(5) 0.034(4) 0.027(4) 0.026(4)
C109 0.097(6) 0.111(5) 0.078(5) 0.037(4) 0.043(4) 0.027(5)
C107 0.103(6) 0.099(5) 0.081(5) 0.034(5) 0.031(4) 0.013(5)
C108 0.106(6) 0.084(5) 0.061(5) 0.027(4) 0.035(4) 0.034(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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 O1 C13 103.89(19) . . ?
C60 O2 C48 104.44(19) . . ?
C12 N2 C36 111.2(2) . . ?
C12 N2 B1 129.7(2) . . ?
B1 N2 C36 118.5(2) . . ?
C2 N1 C24 113.7(2) . . ?
C2 N1 B1 130.2(2) . . ?
B1 N1 C24 115.9(2) . . ?
C49 N3 C71 111.6(2) . . ?
C49 N3 B2 131.2(2) . . ?
B2 N3 C71 117.1(2) . . ?
C59 N4 C83 113.1(2) . . ?
C59 N4 B2 129.8(2) . . ?
B2 N4 C83 117.0(2) . . ?
C49 C48 O2 116.8(2) . . ?
C49 C48 C53 123.7(3) . . ?
C53 C48 O2 118.1(2) . . ?
C48 C49 N3 119.6(3) . . ?
C48 C49 C50 116.4(2) . . ?
C50 C49 N3 124.0(2) . . ?
C1 C2 N1 119.1(2) . . ?
C1 C2 C3 116.2(2) . . ?
C3 C2 N1 124.7(2) . . ?
C12 C13 O1 116.6(2) . . ?
C12 C13 C8 124.3(3) . . ?
C8 C13 O1 117.6(2) . . ?
C48 C53 C54 115.6(3) . . ?
C52 C53 C48 116.9(3) . . ?
C52 C53 C54 127.0(3) . . ?
C60 C59 N4 118.7(2) . . ?
C60 C59 C58 116.5(2) . . ?
C58 C59 N4 124.7(2) . . ?
C13 C12 N2 119.3(2) . . ?
C13 C12 C11 116.4(2) . . ?
C11 C12 N2 124.3(2) . . ?
C2 C1 O1 116.6(2) . . ?
C2 C1 C6 124.4(3) . . ?
C6 C1 O1 117.4(2) . . ?
C60 C55 C54 116.2(2) . . ?
C56 C55 C60 116.0(2) . . ?
C56 C55 C54 127.2(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 H11 119.5 . . ?
C1 C6 C7 115.6(2) . . ?
C5 C6 C1 116.2(3) . . ?
C5 C6 C7 127.7(2) . . ?
C13 C8 C7 115.2(2) . . ?
C9 C8 C13 116.3(2) . . ?
C9 C8 C7 127.8(2) . . ?
O2 C60 C55 117.6(2) . . ?
C59 C60 O2 116.6(2) . . ?
C59 C60 C55 124.5(2) . . ?
C37 C36 N2 120.5(3) . . ?
C41 C36 N2 117.9(2) . . ?
C41 C36 C37 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C53 C52 H52 119.7 . . ?
C53 C52 C51 120.6(3) . . ?
C51 C52 H52 119.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 C20 120.4(2) . . ?
C9 C10 C20 120.3(2) . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.9(3) . . ?
C51 C50 H50 119.6 . . ?
C55 C54 C53 104.0(2) . . ?
C65 C54 C53 109.9(2) . . ?
C65 C54 C55 110.9(2) . . ?
C66 C54 C53 111.3(3) . . ?
C66 C54 C55 111.5(2) . . ?
C66 C54 C65 109.2(2) . . ?
C25 C24 N1 119.0(3) . . ?
C25 C24 C29 121.6(3) . . ?
C29 C24 N1 119.4(3) . . ?
C88 C83 N4 119.8(3) . . ?
C84 C83 N4 118.6(2) . . ?
C84 C83 C88 121.6(3) . . ?
C36 C37 C45 122.7(2) . . ?
C38 C37 C36 117.7(3) . . ?
C38 C37 C45 119.6(3) . . ?
C58 C57 C56 118.9(3) . . ?
C58 C57 C67 121.9(3) . . ?
C56 C57 C67 119.1(3) . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C36 C41 C42 122.2(2) . . ?
C40 C41 C36 118.3(3) . . ?
C40 C41 C42 119.6(3) . . ?
C5 C4 C14 118.9(2) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C14 122.3(3) . . ?
C52 C51 C61 120.2(3) . . ?
C50 C51 C52 118.8(3) . . ?
C50 C51 C61 120.9(3) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 C59 120.9(3) . . ?
C57 C58 H58 119.5 . . ?
C76 C71 N3 117.7(3) . . ?
C72 C71 N3 120.6(3) . . ?
C72 C71 C76 121.5(3) . . ?
C55 C56 C57 121.5(3) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C24 C25 C33 122.3(3) . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 C33 119.6(3) . . ?
C6 C7 C8 103.4(2) . . ?
C19 C7 C6 110.4(2) . . ?
C19 C7 C8 111.1(2) . . ?
C18 C7 C6 111.7(3) . . ?
C18 C7 C8 111.0(2) . . ?
C18 C7 C19 109.1(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.3 . . ?
C83 C88 C89 123.2(3) . . ?
C87 C88 C83 117.5(3) . . ?
C87 C88 C89 119.2(3) . . ?
C83 C84 C92 122.4(3) . . ?
C85 C84 C83 118.0(3) . . ?
C85 C84 C92 119.6(3) . . ?
C41 C42 H42 107.5 . . ?
C41 C42 C44 111.4(3) . . ?
C41 C42 C43 111.3(3) . . ?
C44 C42 H42 107.5 . . ?
C44 C42 C43 111.4(3) . . ?
C43 C42 H42 107.5 . . ?
C54 C65 H65A 109.5 . . ?
C54 C65 H65B 109.5 . . ?
C54 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C54 C66 H66A 109.5 . . ?
C54 C66 H66B 109.5 . . ?
C54 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C37 C45 H45 107.9 . . ?
C37 C45 C47 110.8(3) . . ?
C37 C45 C46 113.0(3) . . ?
C47 C45 H45 107.9 . . ?
C47 C45 C46 109.1(3) . . ?
C46 C45 H45 107.9 . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C71 C76 C77 123.2(3) . . ?
C75 C76 C71 118.0(4) . . ?
C75 C76 C77 118.8(3) . . ?
C4 C14 C16 107.7(3) . . ?
C17 C14 C4 112.9(3) . . ?
C17 C14 C16 108.8(3) . . ?
C17 C14 C15 108.0(3) . . ?
C15 C14 C4 110.3(3) . . ?
C15 C14 C16 109.2(3) . . ?
C24 C29 C28 117.2(3) . . ?
C24 C29 C30 122.4(3) . . ?
C28 C29 C30 120.2(3) . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C84 C92 H92 107.9 . . ?
C84 C92 C93 113.6(3) . . ?
C84 C92 C94 109.8(3) . . ?
C93 C92 H92 107.9 . . ?
C93 C92 C94 109.5(3) . . ?
C94 C92 H92 107.9 . . ?
C25 C33 H33 111.0 . . ?
C25 C33 H33A 104.3 . . ?
C25 C33 C34 105.9(6) . . ?
C25 C33 C35 107.7(4) . . ?
C25 C33 C35A 113.9(5) . . ?
C25 C33 C34A 119.9(8) . . ?
C34 C33 H33 111.0 . . ?
C35 C33 H33 111.0 . . ?
C35 C33 C34 110.1(4) . . ?
C35A C33 H33A 104.3 . . ?
C34A C33 H33A 104.3 . . ?
C34A C33 C35A 108.4(5) . . ?
C57 C67 C68 109.0(3) . . ?
C70 C67 C57 113.2(3) . . ?
C70 C67 C68 106.5(4) . . ?
C70 C67 C69 111.7(4) . . ?
C69 C67 C57 109.4(3) . . ?
C69 C67 C68 106.7(3) . . ?
C88 C87 H87 119.4 . . ?
C86 C87 C88 121.3(3) . . ?
C86 C87 H87 119.4 . . ?
C84 C85 H85 119.3 . . ?
C86 C85 C84 121.4(3) . . ?
C86 C85 H85 119.3 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 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 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26 119.3 . . ?
C88 C89 H89 108.3 . . ?
C88 C89 C91 110.1(3) . . ?
C88 C89 C90 112.9(3) . . ?
C91 C89 H89 108.3 . . ?
C91 C89 C90 108.8(3) . . ?
C90 C89 H89 108.3 . . ?
C22 C20 C10 110.8(3) . . ?
C21 C20 C10 107.2(3) . . ?
C21 C20 C22 107.1(3) . . ?
C23 C20 C10 112.9(3) . . ?
C23 C20 C22 106.9(3) . . ?
C23 C20 C21 111.8(4) . . ?
C71 C72 C80 123.2(3) . . ?
C73 C72 C71 117.3(4) . . ?
C73 C72 C80 119.5(4) . . ?
C51 C61 C63 104.3(4) . . ?
C51 C61 C62A 103.5(4) . . ?
C64 C61 C51 113.8(8) . . ?
C64 C61 C63 106.2(5) . . ?
C62 C61 C51 112.0(5) . . ?
C62 C61 C64 111.8(6) . . ?
C62 C61 C63 108.2(4) . . ?
C63A C61 C51 116.6(5) . . ?
C63A C61 C62A 106.1(4) . . ?
C63A C61 C64A 111.0(6) . . ?
C64A C61 C51 112.6(8) . . ?
C64A C61 C62A 106.0(5) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.8(4) . . ?
C27 C28 H28 119.1 . . ?
F2 B2 N3 111.0(3) . . ?
F2 B2 N4 111.7(3) . . ?
N4 B2 N3 137.2(3) . . ?
C87 C86 C85 120.2(3) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
F1 B1 N2 111.4(2) . . ?
F1 B1 N1 111.6(2) . . ?
N2 B1 N1 136.9(2) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C30 H30 107.6 . . ?
C29 C30 C32 110.1(3) . . ?
C29 C30 C31 113.8(4) . . ?
C32 C30 H30 107.6 . . ?
C31 C30 H30 107.6 . . ?
C31 C30 C32 109.8(3) . . ?
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 . . ?
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 . . ?
C76 C75 H75 119.3 . . ?
C74 C75 C76 121.3(4) . . ?
C74 C75 H75 119.3 . . ?
C76 C77 H77 106.7 . . ?
C76 C77 H77A 115.1 . . ?
C76 C77 C78 111.9(4) . . ?
C76 C77 C79 114.3(6) . . ?
C76 C77 C78A 103.5(19) . . ?
C76 C77 C79A 97(2) . . ?
C78 C77 H77 106.7 . . ?
C79 C77 H77 106.7 . . ?
C79 C77 C78 109.9(4) . . ?
C78A C77 H77A 115.1 . . ?
C79A C77 H77A 115.1 . . ?
C79A C77 C78A 109.4(8) . . ?
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 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C72 C80 H80 105.8 . . ?
C72 C80 H80A 112.9 . . ?
C72 C80 C82 115.2(9) . . ?
C72 C80 C81 114.8(6) . . ?
C72 C80 C81A 105.4(12) . . ?
C72 C80 C82A 102.7(17) . . ?
C82 C80 H80 105.8 . . ?
C81 C80 H80 105.8 . . ?
C81 C80 C82 108.5(5) . . ?
C81A C80 H80A 112.9 . . ?
C81A C80 C82A 109.4(7) . . ?
C82A C80 H80A 112.9 . . ?
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 . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.2(4) . . ?
C74 C73 H73 119.4 . . ?
C75 C74 C73 120.5(4) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C63A H63D 109.5 . . ?
C61 C63A H63E 109.5 . . ?
C61 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61 C62A H62D 109.5 . . ?
C61 C62A H62E 109.5 . . ?
C61 C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61 C64A H64D 109.5 . . ?
C61 C64A H64E 109.5 . . ?
C61 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C77 C78A H78D 109.5 . . ?
C77 C78A H78E 109.5 . . ?
C77 C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77 C79A H79D 109.5 . . ?
C77 C79A H79E 109.5 . . ?
C77 C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C80 C81A H81D 109.5 . . ?
C80 C81A H81E 109.5 . . ?
C80 C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C80 C82A H82D 109.5 . . ?
C80 C82A H82E 109.5 . . ?
C80 C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C95 C100 C99 120.0 . . ?
C95 C100 H100 120.0 . . ?
C100 C95 H95 120.0 . . ?
C100 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C101 C106 H106 120.0 . . ?
C101 C106 C105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C101 H101 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C197 C198 H114 120.0 . . ?
C197 C198 C199 120.0 . . ?
C199 C198 H114 120.0 . . ?
C198 C197 H115 120.0 . . ?
C198 C197 C196 120.0 . . ?
C196 C197 H115 120.0 . . ?
C197 C196 H111 120.0 . . ?
C195 C196 C197 120.0 . . ?
C195 C196 H111 120.0 . . ?
C196 C195 H110 120.0 . . ?
C196 C195 C200 120.0 . . ?
C200 C195 H110 120.0 . . ?
C195 C200 H112 120.0 . . ?
C195 C200 C199 120.0 . . ?
C199 C200 H112 120.0 . . ?
C198 C199 H113 120.0 . . ?
C200 C199 C198 120.0 . . ?
C200 C199 H113 120.0 . . ?
C206 C201 H119 120.0 . . ?
C206 C201 C202 120.0 . . ?
C202 C201 H119 120.0 . . ?
C201 C206 H118 120.0 . . ?
C201 C206 C205 120.0 . . ?
C205 C206 H118 120.0 . . ?
C206 C205 H116 120.0 . . ?
C204 C205 C206 120.0 . . ?
C204 C205 H116 120.0 . . ?
C205 C204 H117 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H117 120.0 . . ?
C204 C203 H120 120.0 . . ?
C204 C203 C202 120.0 . . ?
C202 C203 H120 120.0 . . ?
C201 C202 H121 120.0 . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H121 120.0 . . ?
C124 C122 H122 120.0 . . ?
C124 C122 C108 120.0 . . ?
C108 C122 H122 120.0 . . ?
C122 C124 H124 120.0 . . ?
C122 C124 C123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C124 C123 C109 120.0 . . ?
C109 C123 H123 120.0 . . ?
C123 C109 H109 120.0 . . ?
C107 C109 C123 120.0 . . ?
C107 C109 H109 120.0 . . ?
C109 C107 H107 120.0 . . ?
C109 C107 C108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C122 C108 H108 120.0 . . ?
C107 C108 C122 120.0 . . ?
C107 C108 H108 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 1.351(3) . ?
F2 B2 1.352(3) . ?
O1 C13 1.393(3) . ?
O1 C1 1.390(3) . ?
O2 C48 1.390(3) . ?
O2 C60 1.387(3) . ?
N2 C12 1.427(3) . ?
N2 C36 1.462(3) . ?
N2 B1 1.441(4) . ?
N1 C2 1.440(3) . ?
N1 C24 1.463(3) . ?
N1 B1 1.453(4) . ?
N3 C49 1.433(3) . ?
N3 C71 1.463(4) . ?
N3 B2 1.455(4) . ?
N4 C59 1.434(3) . ?
N4 C83 1.468(4) . ?
N4 B2 1.445(4) . ?
C48 C49 1.372(4) . ?
C48 C53 1.387(4) . ?
C49 C50 1.394(4) . ?
C2 C1 1.373(4) . ?
C2 C3 1.402(4) . ?
C13 C12 1.375(4) . ?
C13 C8 1.387(4) . ?
C53 C52 1.383(4) . ?
C53 C54 1.553(4) . ?
C59 C60 1.372(4) . ?
C59 C58 1.399(4) . ?
C12 C11 1.392(4) . ?
C1 C6 1.389(4) . ?
C55 C60 1.392(4) . ?
C55 C54 1.551(4) . ?
C55 C56 1.386(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(4) . ?
C6 C5 1.383(4) . ?
C6 C7 1.545(4) . ?
C8 C9 1.386(4) . ?
C8 C7 1.553(4) . ?
C36 C37 1.407(4) . ?
C36 C41 1.396(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.405(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.407(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(4) . ?
C10 C9 1.407(4) . ?
C10 C20 1.539(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(4) . ?
C54 C65 1.542(4) . ?
C54 C66 1.528(4) . ?
C24 C25 1.391(4) . ?
C24 C29 1.398(4) . ?
C83 C88 1.405(4) . ?
C83 C84 1.395(4) . ?
C37 C38 1.394(4) . ?
C37 C45 1.507(5) . ?
C57 C58 1.394(4) . ?
C57 C56 1.405(4) . ?
C57 C67 1.536(4) . ?
C9 H9 0.9500 . ?
C41 C42 1.528(4) . ?
C41 C40 1.392(4) . ?
C4 C14 1.534(4) . ?
C51 C61 1.531(4) . ?
C58 H58 0.9500 . ?
C71 C76 1.404(5) . ?
C71 C72 1.399(4) . ?
C56 H56 0.9500 . ?
C25 C33 1.522(5) . ?
C25 C26 1.389(4) . ?
C7 C19 1.537(5) . ?
C7 C18 1.525(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(5) . ?
C88 C87 1.402(5) . ?
C88 C89 1.503(5) . ?
C84 C92 1.522(4) . ?
C84 C85 1.392(4) . ?
C42 H42 1.0000 . ?
C42 C44 1.528(5) . ?
C42 C43 1.531(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.377(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C47 1.532(5) . ?
C45 C46 1.532(5) . ?
C39 H39 0.9500 . ?
C76 C75 1.384(5) . ?
C76 C77 1.508(5) . ?
C14 C16 1.544(5) . ?
C14 C17 1.523(5) . ?
C14 C15 1.530(5) . ?
C29 C28 1.404(5) . ?
C29 C30 1.500(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C92 H92 1.0000 . ?
C92 C93 1.523(5) . ?
C92 C94 1.528(5) . ?
C33 H33 1.0000 . ?
C33 H33A 1.0000 . ?
C33 C34 1.532(6) . ?
C33 C35 1.529(6) . ?
C33 C35A 1.543(6) . ?
C33 C34A 1.538(7) . ?
C67 C68 1.545(5) . ?
C67 C70 1.504(5) . ?
C67 C69 1.517(6) . ?
C87 H87 0.9500 . ?
C87 C86 1.368(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.373(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C61 1.527(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.372(6) . ?
C89 H89 1.0000 . ?
C89 C91 1.522(5) . ?
C89 C90 1.541(5) . ?
C20 C22 1.535(5) . ?
C20 C21 1.533(5) . ?
C20 C23 1.503(5) . ?
C72 C80 1.512(6) . ?
C72 C73 1.399(5) . ?
C61 C62 1.500(6) . ?
C61 C63 1.586(6) . ?
C61 C63A 1.509(6) . ?
C61 C62A 1.596(6) . ?
C61 C64A 1.529(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.355(6) . ?
C86 H86 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C32 1.528(5) . ?
C30 C31 1.527(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C74 1.359(6) . ?
C77 H77 1.0000 . ?
C77 H77A 1.0000 . ?
C77 C78 1.542(5) . ?
C77 C79 1.533(5) . ?
C77 C78A 1.534(8) . ?
C77 C79A 1.533(8) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C27 H27 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C80 H80 1.0000 . ?
C80 H80A 1.0000 . ?
C80 C82 1.545(6) . ?
C80 C81 1.541(6) . ?
C80 C81A 1.533(8) . ?
C80 C82A 1.538(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.371(7) . ?
C74 H74 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C99 C98 1.3900 . ?
C100 H100 0.9500 . ?
C100 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C106 H106 0.9500 . ?
C106 C101 1.3900 . ?
C106 C105 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C198 H114 0.9500 . ?
C198 C197 1.3900 . ?
C198 C199 1.3900 . ?
C197 H115 0.9500 . ?
C197 C196 1.3900 . ?
C196 H111 0.9500 . ?
C196 C195 1.3900 . ?
C195 H110 0.9500 . ?
C195 C200 1.3900 . ?
C200 H112 0.9500 . ?
C200 C199 1.3900 . ?
C199 H113 0.9500 . ?
C201 H119 0.9500 . ?
C201 C206 1.3900 . ?
C201 C202 1.3900 . ?
C206 H118 0.9500 . ?
C206 C205 1.3900 . ?
C205 H116 0.9500 . ?
C205 C204 1.3900 . ?
C204 H117 0.9500 . ?
C204 C203 1.3900 . ?
C203 H120 0.9500 . ?
C203 C202 1.3900 . ?
C202 H121 0.9500 . ?
C122 H122 0.9500 . ?
C122 C124 1.3900 . ?
C122 C108 1.3900 . ?
C124 H124 0.9500 . ?
C124 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 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
O1 C13 C12 N2 2.3(4) . . . . ?
O1 C13 C12 C11 -178.0(2) . . . . ?
O1 C13 C8 C9 -179.7(2) . . . . ?
O1 C13 C8 C7 -8.4(4) . . . . ?
O1 C1 C6 C5 -179.9(2) . . . . ?
O1 C1 C6 C7 7.9(4) . . . . ?
O2 C48 C49 N3 -6.5(4) . . . . ?
O2 C48 C49 C50 174.4(2) . . . . ?
O2 C48 C53 C52 -176.7(2) . . . . ?
O2 C48 C53 C54 10.8(3) . . . . ?
N2 C12 C11 C10 172.7(3) . . . . ?
N2 C36 C37 C38 174.2(2) . . . . ?
N2 C36 C37 C45 -6.5(4) . . . . ?
N2 C36 C41 C42 4.3(4) . . . . ?
N2 C36 C41 C40 -174.9(3) . . . . ?
N1 C2 C1 O1 -4.4(4) . . . . ?
N1 C2 C1 C6 161.3(3) . . . . ?
N1 C2 C3 C4 -171.0(3) . . . . ?
N1 C24 C25 C33 -2.2(4) . . . . ?
N1 C24 C25 C26 178.3(2) . . . . ?
N1 C24 C29 C28 -177.7(3) . . . . ?
N1 C24 C29 C30 5.8(4) . . . . ?
N3 C49 C50 C51 -171.8(3) . . . . ?
N3 C71 C76 C75 172.2(3) . . . . ?
N3 C71 C76 C77 -5.9(4) . . . . ?
N3 C71 C72 C80 7.8(5) . . . . ?
N3 C71 C72 C73 -172.0(3) . . . . ?
N4 C59 C60 O2 4.7(4) . . . . ?
N4 C59 C60 C55 -161.7(3) . . . . ?
N4 C59 C58 C57 170.3(3) . . . . ?
N4 C83 C88 C87 177.8(3) . . . . ?
N4 C83 C88 C89 -4.6(4) . . . . ?
N4 C83 C84 C92 5.2(4) . . . . ?
N4 C83 C84 C85 -177.9(3) . . . . ?
C48 O2 C60 C59 -109.4(3) . . . . ?
C48 O2 C60 C55 57.9(3) . . . . ?
C48 C49 C50 C51 7.2(4) . . . . ?
C48 C53 C52 C51 -2.9(4) . . . . ?
C48 C53 C54 C55 37.5(3) . . . . ?
C48 C53 C54 C65 -81.3(3) . . . . ?
C48 C53 C54 C66 157.7(2) . . . . ?
C49 N3 C71 C76 -75.3(3) . . . . ?
C49 N3 C71 C72 98.9(3) . . . . ?
C49 N3 B2 F2 173.8(2) . . . . ?
C49 N3 B2 N4 -10.9(6) . . . . ?
C49 C48 C53 C52 16.9(4) . . . . ?
C49 C48 C53 C54 -155.7(3) . . . . ?
C49 C50 C51 C52 5.4(4) . . . . ?
C49 C50 C51 C61 -174.6(3) . . . . ?
C2 N1 C24 C25 -89.5(3) . . . . ?
C2 N1 C24 C29 89.3(3) . . . . ?
C2 N1 B1 F1 172.5(2) . . . . ?
C2 N1 B1 N2 -12.3(6) . . . . ?
C2 C1 C6 C5 14.5(4) . . . . ?
C2 C1 C6 C7 -157.7(3) . . . . ?
C2 C3 C4 C5 3.8(4) . . . . ?
C2 C3 C4 C14 -177.8(3) . . . . ?
C13 O1 C1 C2 107.4(3) . . . . ?
C13 O1 C1 C6 -59.4(3) . . . . ?
C13 C12 C11 C10 -7.0(4) . . . . ?
C13 C8 C9 C10 2.6(4) . . . . ?
C13 C8 C7 C6 -40.8(3) . . . . ?
C13 C8 C7 C19 77.7(3) . . . . ?
C13 C8 C7 C18 -160.7(3) . . . . ?
C53 C48 C49 N3 160.1(3) . . . . ?
C53 C48 C49 C50 -19.0(4) . . . . ?
C53 C52 C51 C50 -7.7(4) . . . . ?
C53 C52 C51 C61 172.4(3) . . . . ?
C59 N4 C83 C88 -93.6(3) . . . . ?
C59 N4 C83 C84 85.0(3) . . . . ?
C59 N4 B2 F2 179.7(2) . . . . ?
C59 N4 B2 N3 4.3(5) . . . . ?
C12 N2 C36 C37 -102.3(3) . . . . ?
C12 N2 C36 C41 74.1(3) . . . . ?
C12 N2 B1 F1 -174.5(3) . . . . ?
C12 N2 B1 N1 10.3(6) . . . . ?
C12 C13 C8 C9 -14.1(4) . . . . ?
C12 C13 C8 C7 157.2(3) . . . . ?
C12 C11 C10 C9 -3.3(4) . . . . ?
C12 C11 C10 C20 -176.7(3) . . . . ?
C1 O1 C13 C12 -107.1(3) . . . . ?
C1 O1 C13 C8 59.6(3) . . . . ?
C1 C2 C3 C4 6.8(4) . . . . ?
C1 C6 C5 C4 -2.6(4) . . . . ?
C1 C6 C7 C8 41.1(3) . . . . ?
C1 C6 C7 C19 -77.9(3) . . . . ?
C1 C6 C7 C18 160.5(3) . . . . ?
C11 C10 C9 C8 5.6(5) . . . . ?
C11 C10 C20 C22 -143.7(3) . . . . ?
C11 C10 C20 C21 99.7(3) . . . . ?
C11 C10 C20 C23 -23.8(5) . . . . ?
C6 C5 C4 C3 -6.0(4) . . . . ?
C6 C5 C4 C14 175.6(3) . . . . ?
C8 C13 C12 N2 -163.4(3) . . . . ?
C8 C13 C12 C11 16.3(4) . . . . ?
C60 O2 C48 C49 107.4(3) . . . . ?
C60 O2 C48 C53 -60.0(3) . . . . ?
C60 C59 C58 C57 -6.7(4) . . . . ?
C60 C55 C54 C53 -39.1(3) . . . . ?
C60 C55 C54 C65 79.0(3) . . . . ?
C60 C55 C54 C66 -159.1(3) . . . . ?
C60 C55 C56 C57 2.2(4) . . . . ?
C36 N2 C12 C13 -137.6(3) . . . . ?
C36 N2 C12 C11 42.8(4) . . . . ?
C36 N2 B1 F1 -4.7(4) . . . . ?
C36 N2 B1 N1 -179.8(3) . . . . ?
C36 C37 C38 C39 1.6(4) . . . . ?
C36 C37 C45 C47 -119.8(3) . . . . ?
C36 C37 C45 C46 117.3(3) . . . . ?
C36 C41 C42 C44 122.2(3) . . . . ?
C36 C41 C42 C43 -112.8(3) . . . . ?
C36 C41 C40 C39 -0.4(5) . . . . ?
C5 C6 C7 C8 -130.1(3) . . . . ?
C5 C6 C7 C19 111.0(3) . . . . ?
C5 C6 C7 C18 -10.7(4) . . . . ?
C5 C4 C14 C16 -66.1(4) . . . . ?
C5 C4 C14 C17 173.9(3) . . . . ?
C5 C4 C14 C15 53.0(4) . . . . ?
C52 C53 C54 C55 -134.2(3) . . . . ?
C52 C53 C54 C65 107.0(3) . . . . ?
C52 C53 C54 C66 -14.0(4) . . . . ?
C52 C51 C61 C64 166.9(5) . . . . ?
C52 C51 C61 C62 -65.1(6) . . . . ?
C52 C51 C61 C63 51.7(5) . . . . ?
C52 C51 C61 C63A 26.4(7) . . . . ?
C52 C51 C61 C62A -89.7(5) . . . . ?
C52 C51 C61 C64A 156.4(6) . . . . ?
C3 C2 C1 O1 177.7(2) . . . . ?
C3 C2 C1 C6 -16.6(4) . . . . ?
C3 C4 C14 C16 115.6(3) . . . . ?
C3 C4 C14 C17 -4.5(4) . . . . ?
C3 C4 C14 C15 -125.4(3) . . . . ?
C50 C51 C61 C64 -13.1(6) . . . . ?
C50 C51 C61 C62 114.9(6) . . . . ?
C50 C51 C61 C63 -128.3(5) . . . . ?
C50 C51 C61 C63A -153.6(6) . . . . ?
C50 C51 C61 C62A 90.4(5) . . . . ?
C50 C51 C61 C64A -23.6(6) . . . . ?
C54 C53 C52 C51 168.7(3) . . . . ?
C54 C55 C60 O2 -7.8(4) . . . . ?
C54 C55 C60 C59 158.5(3) . . . . ?
C54 C55 C56 C57 -168.5(3) . . . . ?
C24 N1 C2 C1 144.9(3) . . . . ?
C24 N1 C2 C3 -37.3(4) . . . . ?
C24 N1 B1 F1 -1.9(4) . . . . ?
C24 N1 B1 N2 173.3(3) . . . . ?
C24 C25 C33 C34 -112.8(6) . . . . ?
C24 C25 C33 C35 129.5(6) . . . . ?
C24 C25 C33 C35A 101.6(8) . . . . ?
C24 C25 C33 C34A -127.5(8) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C24 C29 C28 C27 -0.4(5) . . . . ?
C24 C29 C30 C32 101.7(4) . . . . ?
C24 C29 C30 C31 -134.6(3) . . . . ?
C83 N4 C59 C60 -142.5(3) . . . . ?
C83 N4 C59 C58 40.6(4) . . . . ?
C83 N4 B2 F2 -3.3(3) . . . . ?
C83 N4 B2 N3 -178.6(3) . . . . ?
C83 C88 C87 C86 0.1(5) . . . . ?
C83 C88 C89 C91 -107.5(3) . . . . ?
C83 C88 C89 C90 130.6(3) . . . . ?
C83 C84 C92 C93 -145.0(3) . . . . ?
C83 C84 C92 C94 92.0(4) . . . . ?
C83 C84 C85 C86 0.1(5) . . . . ?
C37 C36 C41 C42 -179.3(3) . . . . ?
C37 C36 C41 C40 1.5(4) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C9 C8 C7 C6 129.3(3) . . . . ?
C9 C8 C7 C19 -112.2(3) . . . . ?
C9 C8 C7 C18 9.4(4) . . . . ?
C9 C10 C20 C22 42.9(4) . . . . ?
C9 C10 C20 C21 -73.6(4) . . . . ?
C9 C10 C20 C23 162.8(4) . . . . ?
C41 C36 C37 C38 -2.1(4) . . . . ?
C41 C36 C37 C45 177.2(3) . . . . ?
C41 C40 C39 C38 -0.1(5) . . . . ?
C58 C59 C60 O2 -178.2(2) . . . . ?
C58 C59 C60 C55 15.4(4) . . . . ?
C58 C57 C56 C55 5.4(4) . . . . ?
C58 C57 C67 C68 -122.7(3) . . . . ?
C58 C57 C67 C70 -4.3(5) . . . . ?
C58 C57 C67 C69 121.0(4) . . . . ?
C71 N3 C49 C48 150.7(3) . . . . ?
C71 N3 C49 C50 -30.3(4) . . . . ?
C71 N3 B2 F2 -2.7(3) . . . . ?
C71 N3 B2 N4 172.6(3) . . . . ?
C71 C76 C75 C74 0.2(5) . . . . ?
C71 C76 C77 C78 110.8(6) . . . . ?
C71 C76 C77 C79 -123.4(4) . . . . ?
C71 C76 C77 C78A 132.9(19) . . . . ?
C71 C76 C77 C79A -115.2(17) . . . . ?
C71 C72 C80 C82 134.4(7) . . . . ?
C71 C72 C80 C81 -98.4(10) . . . . ?
C71 C72 C80 C81A -117.9(14) . . . . ?
C71 C72 C80 C82A 127.6(13) . . . . ?
C71 C72 C73 C74 -0.2(6) . . . . ?
C56 C55 C60 O2 -179.5(2) . . . . ?
C56 C55 C60 C59 -13.2(4) . . . . ?
C56 C55 C54 C53 131.6(3) . . . . ?
C56 C55 C54 C65 -110.3(3) . . . . ?
C56 C55 C54 C66 11.5(4) . . . . ?
C56 C57 C58 C59 -3.1(4) . . . . ?
C56 C57 C67 C68 61.2(4) . . . . ?
C56 C57 C67 C70 179.5(4) . . . . ?
C56 C57 C67 C69 -55.2(4) . . . . ?
C25 C24 C29 C28 1.1(4) . . . . ?
C25 C24 C29 C30 -175.4(3) . . . . ?
C25 C26 C27 C28 1.6(5) . . . . ?
C7 C6 C5 C4 168.6(3) . . . . ?
C7 C8 C9 C10 -167.5(3) . . . . ?
C38 C37 C45 C47 59.5(4) . . . . ?
C38 C37 C45 C46 -63.4(4) . . . . ?
C88 C83 C84 C92 -176.3(3) . . . . ?
C88 C83 C84 C85 0.7(4) . . . . ?
C88 C87 C86 C85 0.6(5) . . . . ?
C84 C83 C88 C87 -0.8(4) . . . . ?
C84 C83 C88 C89 176.8(3) . . . . ?
C84 C85 C86 C87 -0.8(5) . . . . ?
C42 C41 C40 C39 -179.6(3) . . . . ?
C40 C41 C42 C44 -58.6(4) . . . . ?
C40 C41 C42 C43 66.4(4) . . . . ?
C45 C37 C38 C39 -177.7(3) . . . . ?
C76 C71 C72 C80 -178.2(3) . . . . ?
C76 C71 C72 C73 2.0(5) . . . . ?
C76 C75 C74 C73 1.5(6) . . . . ?
C29 C24 C25 C33 179.0(3) . . . . ?
C29 C24 C25 C26 -0.5(4) . . . . ?
C29 C28 C27 C26 -0.9(5) . . . . ?
C92 C84 C85 C86 177.2(3) . . . . ?
C33 C25 C26 C27 179.6(3) . . . . ?
C67 C57 C58 C59 -179.3(3) . . . . ?
C67 C57 C56 C55 -178.3(3) . . . . ?
C87 C88 C89 C91 70.0(4) . . . . ?
C87 C88 C89 C90 -51.8(4) . . . . ?
C85 C84 C92 C93 38.1(4) . . . . ?
C85 C84 C92 C94 -84.9(4) . . . . ?
C26 C25 C33 C34 66.7(6) . . . . ?
C26 C25 C33 C35 -51.0(6) . . . . ?
C26 C25 C33 C35A -78.9(8) . . . . ?
C26 C25 C33 C34A 52.0(9) . . . . ?
C89 C88 C87 C86 -177.6(3) . . . . ?
C20 C10 C9 C8 179.0(3) . . . . ?
C72 C71 C76 C75 -2.0(5) . . . . ?
C72 C71 C76 C77 179.9(3) . . . . ?
C72 C73 C74 C75 -1.5(7) . . . . ?
C28 C29 C30 C32 -74.7(4) . . . . ?
C28 C29 C30 C31 49.0(4) . . . . ?
B2 N3 C49 C48 -25.9(4) . . . . ?
B2 N3 C49 C50 153.1(3) . . . . ?
B2 N3 C71 C76 101.8(3) . . . . ?
B2 N3 C71 C72 -84.0(4) . . . . ?
B2 N4 C59 C60 34.7(4) . . . . ?
B2 N4 C59 C58 -142.2(3) . . . . ?
B2 N4 C83 C88 88.8(3) . . . . ?
B2 N4 C83 C84 -92.6(3) . . . . ?
B1 N2 C12 C13 32.9(4) . . . . ?
B1 N2 C12 C11 -146.8(3) . . . . ?
B1 N2 C36 C37 86.0(3) . . . . ?
B1 N2 C36 C41 -97.5(3) . . . . ?
B1 N1 C2 C1 -29.5(4) . . . . ?
B1 N1 C2 C3 148.2(3) . . . . ?
B1 N1 C24 C25 85.8(3) . . . . ?
B1 N1 C24 C29 -95.4(3) . . . . ?
C30 C29 C28 C27 176.2(3) . . . . ?
C75 C76 C77 C78 -67.3(6) . . . . ?
C75 C76 C77 C79 58.4(5) . . . . ?
C75 C76 C77 C78A -45(2) . . . . ?
C75 C76 C77 C79A 66.7(17) . . . . ?
C77 C76 C75 C74 178.4(3) . . . . ?
C80 C72 C73 C74 179.9(4) . . . . ?
C73 C72 C80 C82 -45.8(8) . . . . ?
C73 C72 C80 C81 81.4(10) . . . . ?
C73 C72 C80 C81A 62.0(14) . . . . ?
C73 C72 C80 C82A -52.6(13) . . . . ?
C99 C100 C95 C96 0.0 . . . . ?
C100 C99 C98 C97 0.0 . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C98 C99 C100 C95 0.0 . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C106 C105 C104 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C105 C106 C101 C102 0.0 . . . . ?
C198 C197 C196 C195 0.0 . . . . ?
C197 C198 C199 C200 0.0 . . . . ?
C197 C196 C195 C200 0.0 . . . . ?
C196 C195 C200 C199 0.0 . . . . ?
C195 C200 C199 C198 0.0 . . . . ?
C199 C198 C197 C196 0.0 . . . . ?
C201 C206 C205 C204 0.0 . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C206 C205 C204 C203 0.0 . . . . ?
C205 C204 C203 C202 0.0 . . . . ?
C204 C203 C202 C201 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C122 C124 C123 C109 0.0 . . . . ?
C124 C122 C108 C107 0.0 . . . . ?
C124 C123 C109 C107 0.0 . . . . ?
C123 C109 C107 C108 0.0 . . . . ?
C109 C107 C108 C122 0.0 . . . . ?
C108 C122 C124 C123 0.0 . . . . ?