#------------------------------------------------------------------------------
#$Date: 2026-06-04 10:24:35 +0100 (Thu, 04 Jun 2026) $
#$Revision: 306203 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577367.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_1577367
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 'C94 H124 B2 Br2 Li4 N4 O2, 3(C6 H6)'
_chemical_formula_sum 'C112 H142 B2 Br2 Li4 N4 O2'
_chemical_formula_weight 1785.49
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_date 2023-07-10
_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 90
_cell_angle_beta 90.469(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 21.3971(6)
_cell_length_b 36.2939(10)
_cell_length_c 13.2187(4)
_cell_measurement_reflns_used 14032
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 74.9470
_cell_measurement_theta_min 3.1860
_cell_volume 10265.1(5)
_computing_cell_refinement 'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection 'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction 'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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 -84.00 -37.00 0.50 6.00 -- -46.45 113.00 42.00 94
2 \w 31.00 56.00 0.50 6.00 -- 46.45-113.00 -49.00 50
3 \w 73.00 98.00 0.50 24.00 -- 107.75-113.00 -49.00 50
4 \w 113.00 176.00 0.50 24.00 -- 107.75 113.00 42.00 126
5 \w -7.00 26.00 0.50 6.00 -- -46.45 19.00-120.00 66
6 \w -7.00 25.00 0.50 6.00 -- -46.45 19.00 -90.00 64
7 \w -4.00 25.00 0.50 6.00 -- -46.45 19.00-150.00 58
8 \w -6.00 29.00 0.50 6.00 -- -46.45 19.00 -60.00 70
9 \w -16.00 9.00 0.50 6.00 -- -46.45 38.00 150.00 50
10 \w 32.00 57.00 0.50 24.00 -- 107.75 -30.00 -30.00 50
11 \w 32.00 57.00 0.50 24.00 -- 107.75 -30.00 0.00 50
12 \w 32.00 59.00 0.50 24.00 -- 107.75 -30.00 30.00 54
13 \w 32.00 58.00 0.50 24.00 -- 107.75 -30.00-180.00 52
14 \w 32.00 57.00 0.50 24.00 -- 107.75 -30.00-120.00 50
15 \w 34.00 59.00 0.50 24.00 -- 107.75 -30.00-150.00 50
16 \w 35.00 60.00 0.50 24.00 -- 107.75 -45.00 -60.00 50
17 \w 103.00 178.00 0.50 24.00 -- 107.75 30.00-150.00 150
18 \w 36.00 72.00 0.50 24.00 -- 107.75 -45.00 -90.00 72
19 \w 33.00 59.00 0.50 24.00 -- 107.75 -30.00 120.00 52
20 \w 33.00 58.00 0.50 24.00 -- 107.75 -30.00 60.00 50
21 \w 33.00 58.00 0.50 24.00 -- 107.75 -30.00 -90.00 50
22 \w 83.00 109.00 0.50 24.00 -- 106.49-113.00 -49.00 52
23 \w -8.00 26.00 0.50 6.00 -- -46.45 19.00 0.00 68
24 \w -6.00 26.00 0.50 6.00 -- -46.45 19.00 120.00 64
25 \w 36.00 93.00 0.50 6.00 -- 46.45-125.00 30.00 114
26 \w 40.00 67.00 0.50 24.00 -- 106.49 -45.00 30.00 54
27 \w 31.00 57.00 0.50 24.00 -- 106.49 -30.00 90.00 52
28 \w 31.00 56.00 0.50 24.00 -- 106.49 -30.00 150.00 50
29 \w 42.00 119.00 0.50 24.00 -- 106.49 -77.00 -30.00 154
30 \w 43.00 93.00 0.50 24.00 -- 106.49 -61.00 -30.00 100
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0092262000
_diffrn_orient_matrix_UB_12 -0.0416488000
_diffrn_orient_matrix_UB_13 -0.0166634000
_diffrn_orient_matrix_UB_21 -0.0370956000
_diffrn_orient_matrix_UB_22 0.0024770000
_diffrn_orient_matrix_UB_23 -0.1000643000
_diffrn_orient_matrix_UB_31 0.0610336000
_diffrn_orient_matrix_UB_32 0.0077858000
_diffrn_orient_matrix_UB_33 -0.0573586000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0871
_diffrn_reflns_av_unetI/netI 0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 43
_diffrn_reflns_limit_k_min -43
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 65728
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 66.500
_diffrn_reflns_theta_max 66.500
_diffrn_reflns_theta_min 3.193
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 1.370
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.80583
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.155
_exptl_crystal_description block
_exptl_crystal_F_000 3800
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.02
_refine_diff_density_max 1.396
_refine_diff_density_min -1.301
_refine_diff_density_rms 0.107
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.198
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1340
_refine_ls_number_reflns 18048
_refine_ls_number_restraints 436
_refine_ls_restrained_S_all 1.191
_refine_ls_R_factor_all 0.1258
_refine_ls_R_factor_gt 0.1066
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2909
_refine_ls_wR_factor_ref 0.3123
_reflns_Friedel_coverage 0.000
_reflns_number_gt 13909
_reflns_number_total 18048
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d6sc01056c2.cif
_cod_data_source_block 3-Li2Br
_cod_database_code 1577367
_shelx_shelxl_version_number 2018/3
_chemical_oxdiff_formula 'C60 H60 N2 O2 B1 Li1 Br1'
_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 0.973
_shelx_estimated_absorpt_t_min 0.821
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.8302(16)
0.1698(16)
2. 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
3. Restrained distances
C14-C17A = C17-C14 = C16-C14 = C14-C16A = C15-C14 = C14-C15A
1.53 with sigma of 0.008
C20-C21A = C21-C20 = C20-C22A = C22-C20 = C20-C23A = C23-C20
1.53 with sigma of 0.008
C33-C34A = C34-C33 = C35-C33 = C33-C35A
1.53 with sigma of 0.008
C64-C61 = C61-C64A = C61-C63A = C63-C61 = C61-C62A = C62-C61
1.53 with sigma of 0.008
C68-C67 = C67-C68A = C67-C70A = C70-C67 = C67-C69A = C69-C67
1.53 with sigma of 0.008
C78-C77 = C77-C78A = C77-C79A = C79-C77
1.53 with sigma of 0.008
C91A-C89 = C91-C89 = C90A-C89 = C90-C89
1.53 with sigma of 0.008
C92-C94A = C94-C92 = C92-C93A = C93-C92
1.53 with sigma of 0.008
C17A-C17 = C16-C16A = C15-C15A
2.5 with sigma of 0.008
C21A-C21 = C22A-C22 = C23-C23A
2.5 with sigma of 0.008
C34A-C34 = C35-C35A
2.5 with sigma of 0.008
C62-C62A = C64A-C64 = C63-C63A
2.5 with sigma of 0.008
C68-C68A = C69A-C69 = C70A-C70
2.5 with sigma of 0.008
C78A-C78 = C79A-C79
2.5 with sigma of 0.008
C91A-C91 = C90A-C90
2.5 with sigma of 0.008
C94A-C94 = C93A-C93
2.5 with sigma of 0.008
4. Uiso/Uaniso restraints and constraints
C17A \\sim C17 \\sim C16A \\sim C16 \\sim C15A \\sim C15 \\sim C14: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C21 \\sim C21A \\sim C23 \\sim C23A \\sim C22 \\sim C22A \\sim C20: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C34A \\sim C34 \\sim C35 \\sim C35A \\sim C33: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C62A \\sim C62 \\sim C64A \\sim C64 \\sim C63A \\sim C63 \\sim C61: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C70A \\sim C70 \\sim C69 \\sim C69A \\sim C68 \\sim C68A \\sim C67: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C78A \\sim C78 \\sim C79A \\sim C79 \\sim C77: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C91A \\sim C91 \\sim C90A \\sim C90 \\sim C89: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C94A \\sim C94 \\sim C93A \\sim C93: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C109 \\sim C110 \\sim C111 \\sim C112 \\sim C107 \\sim C108: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
5. Others
Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
Sof(H17F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=
Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
Sof(H33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=
Sof(H35E)=Sof(H35F)=1-FVAR(3)
Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=
Sof(H35C)=FVAR(3)
Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(4)
Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(4)
Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(5)
Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(5)
Sof(H77A)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=
Sof(H79E)=Sof(H79F)=1-FVAR(6)
Sof(H77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=
Sof(H79C)=FVAR(6)
Sof(H89A)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91A)=Sof(H91D)=
Sof(H91E)=Sof(H91F)=1-FVAR(7)
Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(H89)=Sof(C90)=Sof(H90A)=Sof(H90B)=
Sof(H90C)=FVAR(7)
Sof(H92A)=Sof(C94A)=Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C93A)=Sof(H93D)=
Sof(H93E)=Sof(H93F)=1-FVAR(8)
Sof(H92)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C93)=Sof(H93A)=Sof(H93B)=
Sof(H93C)=FVAR(8)
6.a Ternary CH refined with riding coordinates:
C45(H45), C33(H33), C33(H33A), C42(H42), C92(H92), C92(H92A), C30(H30),
C80(H80), C89(H89), C89(H89A), C77(H77), C77(H77A)
6.b Aromatic/amide H refined with riding coordinates:
C11(H11), C3(H3), C52(H52), C50(H50), C27(H27), C38(H38), C26(H26), C58(H58),
C56(H56), C5(H5), C9(H9), C86(H86), C85(H85), C73(H73), C28(H28), C39(H39),
C87(H87), C40(H40), C74(H74), C105(H105), C104(H104), C103(H103), C102(H102),
C101(H101), C106(H106), C100(H100), C99(H99), C98(H98), C97(H97), C96(H96),
C95(H95), C75(H75), C109(H109), C110(H110), C111(H111), C112(H112), C107(H107),
C108(H108)
6.c Fitted hexagon refined as free rotating group:
C105(C104,C103,C102,C101,C106), C100(C99,C98,C97,C96,C95), C109(C110,C111,
C112,C107,C108)
6.d Idealised Me refined as rotating group:
C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C66(H66A,H66B,H66C), C65(H65A,H65B,
H65C), C43(H43A,H43B,H43C), C31(H31A,H31B,H31C), C91(H91A,H91B,H91C), C46(H46A,
H46B,H46C), C32(H32A,H32B,H32C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
C82(H82A,H82B,H82C), C70(H70A,H70B,H70C), C90(H90A,H90B,H90C), C81(H81A,H81B,
H81C), C94(H94A,H94B,H94C), C34(H34A,H34B,H34C), C15(H15A,H15B,H15C), C93(H93A,
H93B,H93C), C44(H44A,H44B,H44C), C69(H69A,H69B,H69C), C47(H47A,H47B,H47C),
C35(H35A,H35B,H35C), C23(H23A,H23B,H23C), C68(H68A,H68B,H68C), C63(H63A,H63B,
H63C), C78(H78A,H78B,H78C), C21(H21A,H21B,H21C), C79(H79A,H79B,H79C), C64(H64A,
H64B,H64C), C22(H22A,H22B,H22C), C62(H62A,H62B,H62C), C15A(H15D,H15E,H15F),
C17A(H17D,H17E,H17F), C16A(H16D,H16E,H16F), C23A(H23D,H23E,H23F), C21A(H21D,
H21E,H21F), C22A(H22D,H22E,H22F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F),
C64A(H64D,H64E,H64F), C62A(H62D,H62E,H62F), C63A(H63D,H63E,H63F), C68A(H68D,
H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F), C78A(H78D,H78E,H78F),
C79A(H79D,H79E,H79F), C90A(H90D,H90E,H90F), C91A(H91D,H91E,H91F), C94A(H94D,
H94E,H94F), C93A(H93D,H93E,H93F)
;
_shelx_res_file
;
TITL mono_a.res in P2(1)/c
mono.res
created by SHELXL-2018/3 at 13:36:34 on 10-Jul-2023
REM Old TITL mono in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.264, Rweak 0.085, Alpha 0.110
REM 0.611 for 357 systematic absences, Orientation as input
REM Formula found by SHELXT: C111 Li4 B2 N8 O Br2
CELL 1.54184 21.3971 36.2939 13.2187 90 90.469 90
ZERR 4 0.0006 0.001 0.0004 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H B Br Li N O
UNIT 448 568 8 8 16 16 8
DFIX 1.53 0.008 C14 C17A C17 C14 C16 C14 C14 C16A C15 C14 C14 C15A
DANG 2.5 0.008 C17A C17 C16 C16A C15 C15A
SIMU 0.005 0.01 2 C17A C17 C16A C16 C15A C15 C14
DANG 2.5 0.008 C21A C21 C22A C22 C23 C23A
DFIX 1.53 0.008 C20 C21A C21 C20 C20 C22A C22 C20 C20 C23A C23 C20
SIMU 0.005 0.01 2 C21 C21A C23 C23A C22 C22A C20
DANG 2.5 0.008 C34A C34 C35 C35A
DFIX 1.53 0.008 C33 C34A C34 C33 C35 C33 C33 C35A
SIMU 0.005 0.01 2 C34A C34 C35 C35A C33
DANG 2.5 0.008 C62 C62A C64A C64 C63 C63A
DFIX 1.53 0.008 C64 C61 C61 C64A C61 C63A C63 C61 C61 C62A C62 C61
SIMU 0.005 0.01 2 C62A C62 C64A C64 C63A C63 C61
DFIX 1.53 0.008 C68 C67 C67 C68A C67 C70A C70 C67 C67 C69A C69 C67
DANG 2.5 0.008 C68 C68A C69A C69 C70A C70
SIMU 0.005 0.01 2 C70A C70 C69 C69A C68 C68A C67
DFIX 1.53 0.008 C78 C77 C77 C78A C77 C79A C79 C77
DANG 2.5 0.008 C78A C78 C79A C79
SIMU 0.005 0.01 2 C78A C78 C79A C79 C77
DFIX 1.53 0.008 C91A C89 C91 C89 C90A C89 C90 C89
DANG 2.5 0.008 C91A C91 C90A C90
SIMU 0.005 0.01 2 C91A C91 C90A C90 C89
DFIX 1.53 0.008 C92 C94A C94 C92 C92 C93A C93 C92
DANG 2.5 0.008 C94A C94 C93A C93
SIMU 0.005 0.01 2 C94A C94 C93A C93
SIMU 0.005 0.01 2 C109 C110 C111 C112 C107 C108
L.S. 20
PLAN 20
SIZE 0.02 0.1 0.15
CONF
FREE C69A C68A
BOND
list 4
MORE -1
BOND $H
fmap 2
acta
TWIN 1 0 0 0 -1 0 0 0 -1 2
OMIT -2 133
REM
REM
REM
WGHT 0.200000
BASF 0.16984
FVAR 0.16562 0.64794 0.39231 0.55564 0.66729 0.69465 0.71091
FVAR 0.69577 0.62039
BR1 4 0.316666 0.533284 0.242092 11.00000 0.04597 0.04694 =
0.08965 -0.01317 0.00241 0.00444
BR2 4 0.173626 0.471150 0.231222 11.00000 0.05384 0.04054 =
0.11551 0.00883 -0.00890 0.00256
N1 6 0.173326 0.633188 0.422385 11.00000 0.02463 0.03349 =
0.05318 -0.00304 -0.00307 0.00486
N3 6 0.403287 0.391096 0.252663 11.00000 0.02718 0.04052 =
0.06010 0.00817 0.00172 0.00042
N2 6 0.094022 0.612454 0.281966 11.00000 0.02532 0.03253 =
0.04309 -0.00163 -0.00160 -0.00002
N4 6 0.323499 0.366793 0.385728 11.00000 0.02615 0.03877 =
0.06830 0.00432 0.00741 0.00101
O1 7 0.189226 0.579146 0.320985 11.00000 0.03954 0.03784 =
0.06503 -0.00733 -0.00591 0.00564
O2 7 0.306354 0.422367 0.289730 11.00000 0.03655 0.04211 =
0.10487 0.01194 0.00101 0.00545
C11 1 -0.005429 0.636379 0.218489 11.00000 0.03465 0.03533 =
0.04314 -0.00177 -0.00259 -0.00051
AFIX 43
H11 2 -0.006962 0.616559 0.173945 11.00000 -1.20000
AFIX 0
C24 1 0.233356 0.622273 0.466210 11.00000 0.02689 0.03509 =
0.05286 -0.00935 -0.01002 0.00680
C13 1 0.047231 0.670019 0.348808 11.00000 0.02664 0.03164 =
0.04211 0.00375 -0.00003 -0.00173
C48 1 0.450758 0.332738 0.310822 11.00000 0.02276 0.04296 =
0.04720 -0.00229 -0.00011 -0.00650
C36 1 0.085445 0.584503 0.204901 11.00000 0.02851 0.03893 =
0.04618 -0.00583 -0.00620 0.00224
C49 1 0.451318 0.363767 0.250791 11.00000 0.02569 0.04561 =
0.04602 -0.00193 -0.00313 -0.00524
C1 1 0.091957 0.681844 0.427646 11.00000 0.02611 0.03124 =
0.04691 0.00160 0.00177 -0.00492
C59 1 0.350452 0.333788 0.424014 11.00000 0.02607 0.04342 =
0.05541 0.00036 0.00151 -0.00640
C60 1 0.406465 0.319329 0.387960 11.00000 0.02741 0.03790 =
0.05246 -0.00115 -0.00412 -0.00470
C10 1 -0.054912 0.661419 0.216398 11.00000 0.03059 0.04645 =
0.04549 0.00498 -0.00423 -0.00172
C83 1 0.264088 0.376647 0.428863 11.00000 0.02733 0.04506 =
0.06560 0.00182 0.00540 -0.00129
C12 1 0.046277 0.639201 0.283274 11.00000 0.02748 0.03332 =
0.04150 0.00273 0.00117 -0.00386
C2 1 0.148081 0.666195 0.463655 11.00000 0.02415 0.03555 =
0.04410 -0.00361 0.00311 -0.00114
C45 1 0.016463 0.549236 0.328823 11.00000 0.04675 0.03200 =
0.06387 -0.00703 0.00401 -0.00282
AFIX 13
H45 2 0.013331 0.573732 0.359557 11.00000 -1.20000
AFIX 0
C3 1 0.179272 0.684116 0.541886 11.00000 0.03176 0.04687 =
0.05951 -0.01236 -0.00699 -0.00082
AFIX 43
H3 2 0.216266 0.674030 0.566821 11.00000 -1.20000
AFIX 0
C29 1 0.236422 0.596439 0.544251 11.00000 0.03857 0.04782 =
0.04427 -0.00308 -0.00381 0.00461
C52 1 0.550616 0.312712 0.242667 11.00000 0.03058 0.05800 =
0.05598 -0.00721 0.00277 0.00114
AFIX 43
H52 2 0.583133 0.295724 0.241127 11.00000 -1.20000
AFIX 0
C50 1 0.502513 0.368413 0.185830 11.00000 0.03176 0.05625 =
0.04833 0.00104 0.00108 -0.00727
AFIX 43
H50 2 0.503563 0.389088 0.144318 11.00000 -1.20000
AFIX 0
C53 1 0.500541 0.307585 0.306752 11.00000 0.03416 0.04342 =
0.05868 -0.01178 -0.00241 0.00003
C71 1 0.411045 0.420655 0.181327 11.00000 0.02594 0.06027 =
0.06439 0.01982 0.00298 -0.00223
C25 1 0.288705 0.637053 0.424062 11.00000 0.03634 0.03866 =
0.04615 -0.00218 -0.00626 0.00279
C84 1 0.208861 0.361525 0.387460 11.00000 0.03115 0.04727 =
0.06849 0.00337 0.00690 0.00467
C27 1 0.348958 0.599081 0.538581 11.00000 0.04195 0.06855 =
0.07205 0.01484 -0.01346 0.01336
AFIX 43
H27 2 0.387544 0.591031 0.562767 11.00000 -1.20000
AFIX 0
C51 1 0.551585 0.343370 0.181153 11.00000 0.03331 0.06304 =
0.05141 -0.01151 0.00286 -0.00989
C6 1 0.070774 0.714255 0.471107 11.00000 0.02736 0.03520 =
0.05492 0.00135 0.00158 0.00304
C8 1 -0.001735 0.695233 0.345987 11.00000 0.02621 0.03578 =
0.05052 0.00162 0.00212 -0.00113
C54 1 0.491257 0.276611 0.382203 11.00000 0.03604 0.03530 =
0.07032 -0.00160 -0.00109 0.00171
C41 1 0.112108 0.589350 0.109720 11.00000 0.03875 0.05436 =
0.04540 -0.00761 -0.00572 -0.00515
C38 1 0.037250 0.527696 0.149221 11.00000 0.04572 0.04891 =
0.05524 -0.00597 -0.00172 -0.01073
AFIX 43
H38 2 0.012966 0.507010 0.162277 11.00000 -1.20000
AFIX 0
C26 1 0.346535 0.624923 0.461436 11.00000 0.02473 0.05849 =
0.06572 0.00194 0.00289 0.00411
AFIX 43
H26 2 0.383339 0.634203 0.434507 11.00000 -1.20000
AFIX 0
C33 1 0.288040 0.665691 0.340486 11.00000 0.03299 0.04951 =
0.06866 0.00994 -0.01139 0.00143
PART 1
AFIX 13
H33 2 0.245690 0.675897 0.336449 41.00000 -1.20000
AFIX 13
PART 2
H33A 2 0.244565 0.668836 0.318235 -41.00000 -1.20000
AFIX 0
PART 0
C7 1 0.007846 0.725488 0.424661 11.00000 0.02993 0.03760 =
0.06534 -0.00261 -0.00254 0.00310
C58 1 0.320717 0.314168 0.500448 11.00000 0.02708 0.05686 =
0.06901 0.00998 0.00515 -0.00599
AFIX 43
H58 2 0.283867 0.323698 0.526559 11.00000 -1.20000
AFIX 0
C4 1 0.156790 0.717167 0.585017 11.00000 0.03346 0.04416 =
0.06721 -0.01799 -0.00554 -0.00102
C37 1 0.046900 0.554144 0.225214 11.00000 0.03344 0.03662 =
0.05449 -0.00190 -0.00340 0.00359
C61 1 0.608320 0.350592 0.111916 11.00000 0.03893 0.09309 =
0.06217 -0.00542 0.01146 -0.00774
C42 1 0.150255 0.623493 0.083571 11.00000 0.04234 0.06496 =
0.04691 -0.00028 0.00449 -0.01602
AFIX 13
H42 2 0.159121 0.636685 0.146764 11.00000 -1.20000
AFIX 0
C88 1 0.260787 0.401682 0.509503 11.00000 0.03504 0.05757 =
0.07825 -0.00542 0.00345 -0.00298
C56 1 0.398518 0.266858 0.502127 11.00000 0.04309 0.04276 =
0.07087 0.01456 0.00024 -0.00940
AFIX 43
H56 2 0.414186 0.244562 0.525979 11.00000 -1.20000
AFIX 0
C92 1 0.209213 0.334572 0.300825 11.00000 0.03040 0.05358 =
0.07242 -0.00959 0.00407 0.00325
PART 1
AFIX 13
H92 2 0.251664 0.324521 0.297747 91.00000 -1.20000
AFIX 13
PART 2
H92A 2 0.252798 0.331791 0.279930 -91.00000 -1.20000
AFIX 0
PART 0
C5 1 0.102233 0.732206 0.548542 11.00000 0.03715 0.03422 =
0.06412 -0.01294 0.00480 -0.00120
AFIX 43
H5 2 0.086723 0.754029 0.575346 11.00000 -1.20000
AFIX 0
C18 1 0.010602 0.763587 0.375453 11.00000 0.05138 0.03988 =
0.08728 0.00278 -0.00755 0.00504
AFIX 137
H18A 2 0.021888 0.781613 0.425513 11.00000 -1.50000
H18B 2 -0.029588 0.769590 0.347161 11.00000 -1.50000
H18C 2 0.041237 0.763472 0.322799 11.00000 -1.50000
AFIX 0
C9 1 -0.052696 0.691657 0.279738 11.00000 0.03099 0.04242 =
0.05748 0.00714 -0.00220 0.00562
AFIX 43
H9 2 -0.084330 0.709227 0.278385 11.00000 -1.20000
AFIX 0
C72 1 0.447981 0.451628 0.210245 11.00000 0.03459 0.04481 =
0.08697 0.01487 0.00182 -0.00208
C30 1 0.178190 0.580540 0.592971 11.00000 0.04154 0.06553 =
0.05731 0.01141 -0.00586 -0.00500
AFIX 13
H30 2 0.141549 0.589678 0.555751 11.00000 -1.20000
AFIX 0
C20 1 -0.112331 0.654426 0.146165 11.00000 0.03761 0.06238 =
0.06555 0.00303 -0.02012 -0.00021
C55 1 0.429926 0.286461 0.428435 11.00000 0.03966 0.04315 =
0.05776 -0.00304 -0.00516 -0.00192
C19 1 -0.043302 0.724104 0.505189 11.00000 0.02774 0.05826 =
0.07154 -0.00878 0.00221 0.00632
AFIX 137
H19A 2 -0.048635 0.699162 0.527703 11.00000 -1.50000
H19B 2 -0.081890 0.732965 0.476727 11.00000 -1.50000
H19C 2 -0.031395 0.739319 0.561540 11.00000 -1.50000
AFIX 0
C57 1 0.343085 0.281169 0.539762 11.00000 0.03924 0.06040 =
0.06604 0.01481 -0.00121 -0.01057
C86 1 0.148554 0.398022 0.503197 11.00000 0.03650 0.08108 =
0.08696 -0.01154 0.01826 0.00244
AFIX 43
H86 2 0.109800 0.405277 0.527546 11.00000 -1.20000
AFIX 0
C85 1 0.151790 0.372862 0.424403 11.00000 0.02798 0.06332 =
0.07452 -0.01015 0.00511 0.00192
AFIX 43
H85 2 0.115133 0.363522 0.396137 11.00000 -1.20000
AFIX 0
C73 1 0.456282 0.479752 0.140176 11.00000 0.05030 0.06813 =
0.09988 0.03747 0.00600 -0.00278
AFIX 43
H73 2 0.482210 0.499492 0.156358 11.00000 -1.20000
AFIX 0
C28 1 0.295584 0.585315 0.579452 11.00000 0.03769 0.06314 =
0.05863 0.01729 -0.00719 0.00119
AFIX 43
H28 2 0.298379 0.568214 0.631689 11.00000 -1.20000
AFIX 0
C66 1 0.490871 0.238608 0.331128 11.00000 0.06233 0.03871 =
0.09258 -0.00551 0.00982 0.00367
AFIX 137
H66A 2 0.466232 0.239686 0.270180 11.00000 -1.50000
H66B 2 0.473242 0.220764 0.376278 11.00000 -1.50000
H66C 2 0.532897 0.231618 0.314998 11.00000 -1.50000
AFIX 0
C14 1 0.194999 0.734220 0.673519 11.00000 0.04738 0.06993 =
0.08705 -0.04234 -0.01692 0.00364
C67 1 0.305574 0.261224 0.623592 11.00000 0.05380 0.08748 =
0.08462 0.04077 0.00200 -0.00994
C39 1 0.063546 0.532268 0.055672 11.00000 0.06245 0.06520 =
0.05479 -0.02094 -0.01284 -0.00773
AFIX 43
H39 2 0.056261 0.514870 0.005286 11.00000 -1.20000
AFIX 0
B1 3 0.152212 0.608459 0.342188 11.00000 0.02757 0.04120 =
0.04659 0.00317 -0.00723 -0.00420
C87 1 0.201773 0.412194 0.545204 11.00000 0.05328 0.07267 =
0.07956 -0.02055 0.00458 0.00926
AFIX 43
H87 2 0.198963 0.429004 0.598072 11.00000 -1.20000
AFIX 0
C65 1 0.544009 0.277392 0.463415 11.00000 0.04213 0.05715 =
0.07684 0.00708 -0.00711 0.00529
AFIX 137
H65A 2 0.583436 0.272574 0.431900 11.00000 -1.50000
H65B 2 0.536072 0.258884 0.513580 11.00000 -1.50000
H65C 2 0.545156 0.301201 0.495012 11.00000 -1.50000
AFIX 0
C80 1 0.479275 0.453968 0.313006 11.00000 0.04849 0.03603 =
0.09341 0.00804 0.00296 -0.00507
AFIX 13
H80 2 0.481847 0.428822 0.339729 11.00000 -1.20000
AFIX 0
C43 1 0.111859 0.649101 0.015510 11.00000 0.08251 0.08894 =
0.07215 0.02814 -0.00735 -0.02690
AFIX 137
H43A 2 0.098815 0.636000 -0.044115 11.00000 -1.50000
H43B 2 0.136910 0.669882 -0.003510 11.00000 -1.50000
H43C 2 0.075737 0.657506 0.051406 11.00000 -1.50000
AFIX 0
C31 1 0.172942 0.592775 0.702146 11.00000 0.04786 0.08952 =
0.06952 0.01285 -0.00099 -0.00593
AFIX 137
H31A 2 0.208969 0.584529 0.739516 11.00000 -1.50000
H31B 2 0.135934 0.582379 0.731171 11.00000 -1.50000
H31C 2 0.170598 0.619169 0.704933 11.00000 -1.50000
AFIX 0
PART 1
C91 1 0.326066 0.405639 0.668147 81.00000 0.04571 0.07767 =
0.08757 -0.03421 0.00188 0.00756
AFIX 137
H91A 2 0.362416 0.416676 0.698532 81.00000 -1.50000
H91B 2 0.330329 0.379310 0.669093 81.00000 -1.50000
H91C 2 0.289636 0.412617 0.705482 81.00000 -1.50000
AFIX 0
PART 0
C89 1 0.319404 0.418885 0.558762 11.00000 0.04481 0.07715 =
0.08795 -0.02281 0.00331 -0.00739
PART 1
AFIX 13
H89 2 0.355892 0.410101 0.521476 81.00000 -1.20000
AFIX 13
PART 2
H89A 2 0.354896 0.414650 0.513838 -81.00000 -1.20000
AFIX 0
PART 0
C40 1 0.100821 0.562551 0.035663 11.00000 0.04834 0.07730 =
0.04497 -0.01063 0.00464 -0.00692
AFIX 43
H40 2 0.118612 0.565118 -0.027904 11.00000 -1.20000
AFIX 0
C76 1 0.383824 0.418256 0.085367 11.00000 0.04146 0.10348 =
0.07148 0.02853 -0.00271 -0.01947
C46 1 -0.049954 0.533550 0.321602 11.00000 0.04808 0.07000 =
0.07572 -0.00039 0.01096 -0.01111
AFIX 137
H46A 2 -0.073526 0.547136 0.272025 11.00000 -1.50000
H46B 2 -0.069840 0.535591 0.386199 11.00000 -1.50000
H46C 2 -0.048082 0.508101 0.302061 11.00000 -1.50000
AFIX 0
C32 1 0.179090 0.538160 0.585037 11.00000 0.05943 0.06823 =
0.09675 0.01259 -0.00427 -0.01428
AFIX 137
H32A 2 0.189833 0.531087 0.517395 11.00000 -1.50000
H32B 2 0.138527 0.528610 0.601106 11.00000 -1.50000
H32C 2 0.209471 0.528397 0.631671 11.00000 -1.50000
AFIX 0
C74 1 0.427894 0.478903 0.050788 11.00000 0.07197 0.08913 =
0.09518 0.03207 0.00999 -0.01838
AFIX 43
H74 2 0.431511 0.498962 0.007450 11.00000 -1.20000
AFIX 66
C105 1 0.516394 0.642056 0.270131 11.00000 0.11042 0.05515 =
0.10089 0.02362 0.00054 -0.00593
AFIX 43
H105 2 0.524907 0.661473 0.226452 11.00000 -1.20000
AFIX 65
C104 1 0.530185 0.645310 0.372682 11.00000 0.06126 0.05843 =
0.09491 -0.01444 0.00979 -0.01065
AFIX 43
H104 2 0.547925 0.666904 0.397616 11.00000 -1.20000
AFIX 65
C103 1 0.517462 0.616289 0.437966 11.00000 0.03950 0.08120 =
0.06906 -0.00894 0.00131 0.00208
AFIX 43
H103 2 0.526689 0.618466 0.506579 11.00000 -1.20000
AFIX 65
C102 1 0.490947 0.584014 0.400700 11.00000 0.04559 0.06109 =
0.08726 0.01412 0.00718 0.00449
AFIX 43
H102 2 0.482435 0.564597 0.444379 11.00000 -1.20000
AFIX 65
C101 1 0.477156 0.580760 0.298149 11.00000 0.04849 0.05459 =
0.11379 -0.01295 -0.00219 -0.00463
AFIX 43
H101 2 0.459416 0.559166 0.273216 11.00000 -1.20000
AFIX 65
C106 1 0.489879 0.609780 0.232864 11.00000 0.09587 0.10000 =
0.06576 -0.00235 -0.02111 0.01137
AFIX 43
H106 2 0.480652 0.607603 0.164251 11.00000 -1.20000
AFIX 66
C100 1 0.008064 0.393345 0.198682 11.00000 0.07489 0.08014 =
0.05949 0.00327 0.01161 0.01961
AFIX 43
H100 2 0.016751 0.396577 0.130435 11.00000 -1.20000
AFIX 65
C99 1 0.018845 0.421898 0.266699 11.00000 0.04914 0.04848 =
0.10112 0.01429 0.01313 -0.00378
AFIX 43
H99 2 0.034745 0.444233 0.243961 11.00000 -1.20000
AFIX 65
C98 1 0.005860 0.417068 0.368702 11.00000 0.05145 0.05295 =
0.08742 -0.00701 -0.01211 0.00065
AFIX 43
H98 2 0.013074 0.436171 0.414210 11.00000 -1.20000
AFIX 65
C97 1 -0.017905 0.383685 0.402688 11.00000 0.03550 0.08182 =
0.06300 0.00657 0.00015 0.00193
AFIX 43
H97 2 -0.026592 0.380454 0.470935 11.00000 -1.20000
AFIX 65
C96 1 -0.028686 0.355132 0.334672 11.00000 0.05120 0.04954 =
0.09779 0.01701 -0.01815 -0.00778
AFIX 43
H96 2 -0.044586 0.332797 0.357411 11.00000 -1.20000
AFIX 65
C95 1 -0.015702 0.359962 0.232669 11.00000 0.08978 0.05215 =
0.07560 -0.01376 -0.02072 0.00588
AFIX 43
H95 2 -0.022915 0.340858 0.187161 11.00000 -1.20000
AFIX 0
C77 1 0.347098 0.384952 0.053149 11.00000 0.06223 0.10694 =
0.06516 0.01625 -0.02152 -0.03773
PART 1
AFIX 13
H77 2 0.341585 0.368313 0.110778 71.00000 -1.20000
AFIX 13
PART 2
H77A 2 0.334657 0.373058 0.116421 -71.00000 -1.20000
AFIX 0
PART 0
B2 3 0.343743 0.393738 0.308302 11.00000 0.03419 0.03909 =
0.07372 -0.00381 0.00276 -0.00607
PART 1
C16 1 0.189141 0.707686 0.762585 21.00000 0.04843 0.08100 =
0.07851 -0.03954 -0.03201 0.01277
AFIX 137
H16A 2 0.208496 0.718344 0.821461 21.00000 -1.50000
H16B 2 0.209485 0.684872 0.746535 21.00000 -1.50000
H16C 2 0.145758 0.703159 0.775753 21.00000 -1.50000
AFIX 0
C17 1 0.170370 0.771077 0.712042 21.00000 0.05690 0.06093 =
0.08934 -0.04377 -0.02263 0.00011
AFIX 137
H17A 2 0.126394 0.769067 0.724767 21.00000 -1.50000
H17B 2 0.177383 0.789774 0.662033 21.00000 -1.50000
H17C 2 0.191847 0.777567 0.773550 21.00000 -1.50000
AFIX 0
PART 0
C82 1 0.545290 0.469041 0.310416 11.00000 0.05736 0.07990 =
0.11097 0.01225 -0.00474 -0.00332
AFIX 137
H82A 2 0.570889 0.453250 0.269796 11.00000 -1.50000
H82B 2 0.562013 0.470064 0.377970 11.00000 -1.50000
H82C 2 0.544789 0.493357 0.281840 11.00000 -1.50000
AFIX 0
PART 1
C70 1 0.308383 0.283664 0.721146 61.00000 0.06124 0.09665 =
0.08546 0.04613 0.00810 0.00220
AFIX 137
H70A 2 0.350910 0.290479 0.735335 61.00000 -1.50000
H70B 2 0.292569 0.269143 0.775978 61.00000 -1.50000
H70C 2 0.283436 0.305487 0.713499 61.00000 -1.50000
AFIX 0
C90 1 0.315144 0.460779 0.543973 81.00000 0.06320 0.08396 =
0.09449 -0.02470 0.00256 -0.01118
AFIX 137
H90A 2 0.276246 0.469567 0.570433 81.00000 -1.50000
H90B 2 0.317334 0.466456 0.473159 81.00000 -1.50000
H90C 2 0.349190 0.472503 0.579082 81.00000 -1.50000
AFIX 0
PART 0
C81 1 0.439050 0.476381 0.386622 11.00000 0.06283 0.07502 =
0.09103 -0.00926 -0.00671 0.00435
AFIX 137
H81A 2 0.442963 0.502145 0.371494 11.00000 -1.50000
H81B 2 0.452963 0.471905 0.454748 11.00000 -1.50000
H81C 2 0.396106 0.469091 0.379595 11.00000 -1.50000
AFIX 0
PART 1
C94 1 0.165512 0.301758 0.316787 91.00000 0.04898 0.05949 =
0.08160 -0.00701 0.01697 -0.00562
AFIX 137
H94A 2 0.175390 0.290085 0.380095 91.00000 -1.50000
H94B 2 0.170723 0.284400 0.262713 91.00000 -1.50000
H94C 2 0.122999 0.310200 0.317571 91.00000 -1.50000
AFIX 0
C34 1 0.333054 0.697751 0.363539 41.00000 0.04314 0.04700 =
0.07940 0.00840 -0.00320 0.00442
AFIX 137
H34A 2 0.324576 0.707401 0.429639 41.00000 -1.50000
H34B 2 0.327284 0.716825 0.314020 41.00000 -1.50000
H34C 2 0.375373 0.689022 0.361335 41.00000 -1.50000
AFIX 0
C15 1 0.264312 0.735925 0.647214 21.00000 0.03942 0.07078 =
0.09860 -0.03502 -0.01639 -0.00325
AFIX 137
H15A 2 0.287687 0.744568 0.704791 21.00000 -1.50000
H15B 2 0.270174 0.752491 0.591475 21.00000 -1.50000
H15C 2 0.278640 0.711789 0.628840 21.00000 -1.50000
AFIX 0
C93 1 0.196113 0.352321 0.198141 91.00000 0.04885 0.07729 =
0.06607 -0.01324 0.01860 0.00571
AFIX 137
H93A 2 0.154537 0.362264 0.197221 91.00000 -1.50000
H93B 2 0.199897 0.334108 0.145884 91.00000 -1.50000
H93C 2 0.225665 0.371754 0.186736 91.00000 -1.50000
AFIX 0
PART 0
C44 1 0.212183 0.613918 0.035780 11.00000 0.06147 0.09419 =
0.09304 -0.01309 0.02158 -0.02833
AFIX 137
H44A 2 0.233636 0.596127 0.077081 11.00000 -1.50000
H44B 2 0.237242 0.635758 0.030322 11.00000 -1.50000
H44C 2 0.204963 0.603796 -0.030385 11.00000 -1.50000
AFIX 0
PART 1
C69 1 0.236110 0.258558 0.593065 61.00000 0.05187 0.09700 =
0.09951 0.03839 0.01072 -0.01980
AFIX 137
H69A 2 0.218815 0.282883 0.587376 61.00000 -1.50000
H69B 2 0.213841 0.244982 0.643619 61.00000 -1.50000
H69C 2 0.232370 0.246146 0.529169 61.00000 -1.50000
AFIX 0
PART 0
C47 1 0.056413 0.526163 0.397573 11.00000 0.06111 0.06419 =
0.06404 0.01425 0.00415 -0.00652
AFIX 137
H47A 2 0.063808 0.502654 0.366610 11.00000 -1.50000
H47B 2 0.035441 0.522665 0.460776 11.00000 -1.50000
H47C 2 0.095586 0.538387 0.409381 11.00000 -1.50000
AFIX 0
PART 1
C35 1 0.302458 0.648273 0.238204 41.00000 0.03962 0.06699 =
0.07283 0.01271 -0.01335 -0.00944
AFIX 137
H35A 2 0.346130 0.642352 0.235193 41.00000 -1.50000
H35B 2 0.292081 0.665316 0.185126 41.00000 -1.50000
H35C 2 0.278232 0.626198 0.229961 41.00000 -1.50000
AFIX 0
PART 0
C75 1 0.392666 0.448439 0.020541 11.00000 0.06119 0.10620 =
0.07963 0.04105 -0.01487 -0.01740
AFIX 43
H75 2 0.374696 0.448106 -0.043752 11.00000 -1.20000
AFIX 0
PART 1
C23 1 -0.087012 0.651105 0.038603 31.00000 0.05295 0.08302 =
0.07071 -0.00106 -0.02524 0.00472
AFIX 137
H23A 2 -0.117316 0.638899 -0.003573 31.00000 -1.50000
H23B 2 -0.048969 0.637083 0.039774 31.00000 -1.50000
H23C 2 -0.078868 0.675249 0.012139 31.00000 -1.50000
AFIX 0
C68 1 0.337176 0.225563 0.659024 61.00000 0.07449 0.08744 =
0.08256 0.04217 -0.00067 -0.01858
AFIX 137
H68A 2 0.345657 0.210240 0.601553 61.00000 -1.50000
H68B 2 0.310007 0.212725 0.704466 61.00000 -1.50000
H68C 2 0.375670 0.231376 0.693258 61.00000 -1.50000
AFIX 0
C63 1 0.664267 0.362305 0.178451 51.00000 0.03728 0.09827 =
0.07480 -0.00005 0.00350 -0.01070
AFIX 137
H63A 2 0.650083 0.378411 0.231099 51.00000 -1.50000
H63B 2 0.694362 0.374953 0.137677 51.00000 -1.50000
H63C 2 0.683242 0.340855 0.208067 51.00000 -1.50000
AFIX 0
C78 1 0.382976 0.365355 -0.030802 71.00000 0.07953 0.11351 =
0.07524 0.01325 -0.02486 -0.03045
AFIX 137
H78A 2 0.362299 0.342662 -0.047575 71.00000 -1.50000
H78B 2 0.424784 0.360241 -0.007938 71.00000 -1.50000
H78C 2 0.384358 0.380864 -0.089571 71.00000 -1.50000
AFIX 0
C21 1 -0.154745 0.688333 0.144293 31.00000 0.04531 0.06791 =
0.06583 0.00546 -0.02215 0.00221
AFIX 137
H21A 2 -0.130291 0.709845 0.129822 31.00000 -1.50000
H21B 2 -0.174273 0.691131 0.208966 31.00000 -1.50000
H21C 2 -0.186299 0.685309 0.092917 31.00000 -1.50000
AFIX 0
C79 1 0.282738 0.397220 0.011578 71.00000 0.06232 0.10375 =
0.06555 0.00443 -0.01949 -0.03200
AFIX 137
H79A 2 0.287376 0.406488 -0.055966 71.00000 -1.50000
H79B 2 0.266097 0.416243 0.054030 71.00000 -1.50000
H79C 2 0.254728 0.376558 0.010826 71.00000 -1.50000
AFIX 0
C64 1 0.597028 0.381725 0.035248 51.00000 0.05050 0.11208 =
0.06506 0.01677 0.01674 -0.00187
AFIX 137
H64A 2 0.561249 0.375897 -0.006021 51.00000 -1.50000
H64B 2 0.633088 0.384363 -0.006878 51.00000 -1.50000
H64C 2 0.589689 0.404378 0.070716 51.00000 -1.50000
AFIX 0
C22 1 -0.146679 0.620174 0.181932 31.00000 0.04797 0.07111 =
0.08283 -0.00340 -0.02338 -0.01033
AFIX 137
H22A 2 -0.185300 0.617744 0.145065 31.00000 -1.50000
H22B 2 -0.155221 0.622328 0.252869 31.00000 -1.50000
H22C 2 -0.121188 0.598839 0.170430 31.00000 -1.50000
AFIX 0
C62 1 0.626191 0.316695 0.050292 51.00000 0.06398 0.10737 =
0.07910 -0.01753 0.02707 -0.01275
AFIX 137
H62A 2 0.635364 0.296593 0.095220 51.00000 -1.50000
H62B 2 0.662378 0.322134 0.010519 51.00000 -1.50000
H62C 2 0.592073 0.310032 0.006368 51.00000 -1.50000
AFIX 0
PART 0
LI4 5 0.226538 0.427638 0.334528 11.00000 0.04389 0.06716 =
0.10848 -0.00675 0.00663 0.01987
LI1 5 0.269856 0.573921 0.365344 11.00000 0.04020 0.04787 =
0.10856 -0.01293 -0.01603 0.00983
LI2 5 0.190249 0.538442 0.240045 11.00000 0.04761 0.04807 =
0.08310 -0.01136 -0.00428 0.00141
AFIX 66
C109 1 0.223390 0.503120 -0.025727 11.00000 0.18860 0.13492 =
0.13865 0.00138 0.02278 0.03721
AFIX 43
H109 2 0.201607 0.504439 0.034758 11.00000 -1.20000
AFIX 65
C110 1 0.278799 0.522628 -0.037016 11.00000 0.18940 0.13386 =
0.13712 -0.00499 0.01776 0.03855
AFIX 43
H110 2 0.294089 0.536998 0.015918 11.00000 -1.20000
AFIX 65
C111 1 0.311357 0.520657 -0.127418 11.00000 0.18732 0.12313 =
0.13215 -0.00494 0.01555 0.03853
AFIX 43
H111 2 0.348429 0.533709 -0.134971 11.00000 -1.20000
AFIX 65
C112 1 0.288505 0.499178 -0.206533 11.00000 0.18474 0.12136 =
0.13620 -0.00405 0.01970 0.03054
AFIX 43
H112 2 0.310288 0.497860 -0.267019 11.00000 -1.20000
AFIX 65
C107 1 0.233096 0.479671 -0.195246 11.00000 0.18569 0.12378 =
0.14264 -0.00279 0.02128 0.02921
AFIX 43
H107 2 0.217807 0.465300 -0.248180 11.00000 -1.20000
AFIX 65
C108 1 0.200538 0.481641 -0.104844 11.00000 0.18522 0.12743 =
0.14072 0.00262 0.02225 0.03418
AFIX 43
H108 2 0.163465 0.468589 -0.097292 11.00000 -1.20000
AFIX 0
LI3 5 0.303920 0.464915 0.217944 11.00000 0.06308 0.04675 =
0.15283 0.02261 0.01330 0.00383
PART 2
C15A 1 0.255039 0.747626 0.623388 -21.00000 0.04343 0.06963 =
0.09230 -0.04194 -0.02002 -0.00107
AFIX 137
H15D 2 0.282576 0.757753 0.673896 -21.00000 -1.50000
H15E 2 0.245029 0.766237 0.574259 -21.00000 -1.50000
H15F 2 0.275189 0.727300 0.590548 -21.00000 -1.50000
AFIX 0
C17A 1 0.159676 0.769837 0.697110 -21.00000 0.05605 0.06460 =
0.09237 -0.04509 -0.02316 -0.00616
AFIX 137
H17D 2 0.116966 0.764139 0.712364 -21.00000 -1.50000
H17E 2 0.161070 0.785920 0.639517 -21.00000 -1.50000
H17F 2 0.178842 0.781787 0.754245 -21.00000 -1.50000
AFIX 0
C16A 1 0.206107 0.709976 0.766094 -21.00000 0.04648 0.07837 =
0.08215 -0.03673 -0.02990 0.00918
AFIX 137
H16D 2 0.166654 0.702639 0.793687 -21.00000 -1.50000
H16E 2 0.229374 0.723538 0.816095 -21.00000 -1.50000
H16F 2 0.229287 0.688483 0.746806 -21.00000 -1.50000
AFIX 0
C23A 1 -0.100540 0.626330 0.062118 -31.00000 0.05137 0.07893 =
0.07517 -0.01483 -0.02624 0.00392
AFIX 137
H23D 2 -0.138549 0.622226 0.024706 -31.00000 -1.50000
H23E 2 -0.086611 0.603538 0.091457 -31.00000 -1.50000
H23F 2 -0.069065 0.635601 0.017473 -31.00000 -1.50000
AFIX 0
C21A 1 -0.138721 0.689817 0.101579 -31.00000 0.05458 0.06875 =
0.07735 0.00864 -0.02793 0.00206
AFIX 137
H21D 2 -0.110795 0.699053 0.051075 -31.00000 -1.50000
H21E 2 -0.143235 0.707820 0.154223 -31.00000 -1.50000
H21F 2 -0.178797 0.684930 0.071280 -31.00000 -1.50000
AFIX 0
C22A 1 -0.161183 0.636579 0.215613 -31.00000 0.04596 0.07513 =
0.07830 -0.00334 -0.01802 -0.01310
AFIX 137
H22D 2 -0.195696 0.627796 0.175506 -31.00000 -1.50000
H22E 2 -0.175845 0.654500 0.263272 -31.00000 -1.50000
H22F 2 -0.142468 0.616313 0.251362 -31.00000 -1.50000
AFIX 0
C34A 1 0.310726 0.702895 0.382086 -41.00000 0.04146 0.04668 =
0.07818 0.00796 -0.01021 0.00280
AFIX 137
H34D 2 0.289617 0.708203 0.444211 -41.00000 -1.50000
H34E 2 0.301779 0.721928 0.333661 -41.00000 -1.50000
H34F 2 0.354967 0.701817 0.394398 -41.00000 -1.50000
AFIX 0
C35A 1 0.325244 0.651922 0.249745 -41.00000 0.04129 0.05893 =
0.06690 0.00559 -0.00957 -0.00820
AFIX 137
H35D 2 0.369123 0.654834 0.263203 -41.00000 -1.50000
H35E 2 0.313861 0.665928 0.190806 -41.00000 -1.50000
H35F 2 0.316106 0.626359 0.238253 -41.00000 -1.50000
AFIX 0
C64A 1 0.581331 0.355936 0.005532 -51.00000 0.05696 0.10997 =
0.07063 0.00092 0.02391 -0.00428
AFIX 137
H64D 2 0.576003 0.332364 -0.026337 -51.00000 -1.50000
H64E 2 0.609433 0.370696 -0.033626 -51.00000 -1.50000
H64F 2 0.541600 0.368104 0.009731 -51.00000 -1.50000
AFIX 0
C62A 1 0.644354 0.314301 0.096822 -51.00000 0.04113 0.10161 =
0.06419 -0.01082 0.02183 -0.01548
AFIX 137
H62D 2 0.668201 0.308826 0.156790 -51.00000 -1.50000
H62E 2 0.672034 0.316775 0.040436 -51.00000 -1.50000
H62F 2 0.615290 0.294680 0.083830 -51.00000 -1.50000
AFIX 0
C63A 1 0.647771 0.378985 0.168719 -51.00000 0.04593 0.09710 =
0.08159 -0.00714 0.01758 -0.01574
AFIX 137
H63D 2 0.621122 0.394080 0.209546 -51.00000 -1.50000
H63E 2 0.669439 0.394190 0.121033 -51.00000 -1.50000
H63F 2 0.677576 0.366550 0.211318 -51.00000 -1.50000
AFIX 0
C68A 1 0.325795 0.220810 0.626845 -61.00000 0.06334 0.09008 =
0.08567 0.04217 -0.00208 -0.01929
AFIX 137
H68D 2 0.329824 0.211651 0.559080 -61.00000 -1.50000
H68E 2 0.294988 0.206606 0.662027 -61.00000 -1.50000
H68F 2 0.365264 0.218812 0.661468 -61.00000 -1.50000
AFIX 0
C69A 1 0.249462 0.244868 0.566399 -61.00000 0.05498 0.09193 =
0.09366 0.03715 0.00792 -0.01857
AFIX 137
H69D 2 0.221257 0.264280 0.547341 -61.00000 -1.50000
H69E 2 0.228248 0.227647 0.609243 -61.00000 -1.50000
H69F 2 0.263747 0.232434 0.506804 -61.00000 -1.50000
AFIX 0
C70A 1 0.305337 0.290275 0.707458 -61.00000 0.05947 0.09659 =
0.07904 0.04721 0.00537 -0.00124
AFIX 137
H70D 2 0.346466 0.292270 0.736505 -61.00000 -1.50000
H70E 2 0.276314 0.283145 0.758883 -61.00000 -1.50000
H70F 2 0.293083 0.313636 0.679611 -61.00000 -1.50000
AFIX 0
C78A 1 0.389718 0.356950 0.001113 -71.00000 0.07608 0.11349 =
0.06594 0.02339 -0.02660 -0.03587
AFIX 137
H78D 2 0.365706 0.335719 -0.018323 -71.00000 -1.50000
H78E 2 0.422444 0.349642 0.046997 -71.00000 -1.50000
H78F 2 0.407707 0.367946 -0.057937 -71.00000 -1.50000
AFIX 0
C79A 1 0.293887 0.376731 -0.021354 -71.00000 0.07165 0.11097 =
0.06999 0.00633 -0.02336 -0.03338
AFIX 137
H79D 2 0.309434 0.377650 -0.089226 -71.00000 -1.50000
H79E 2 0.261434 0.394748 -0.013543 -71.00000 -1.50000
H79F 2 0.277376 0.352632 -0.008080 -71.00000 -1.50000
AFIX 0
C90A 1 0.316157 0.460202 0.582205 -81.00000 0.05563 0.08045 =
0.08966 -0.02058 0.00003 -0.01201
AFIX 137
H90D 2 0.308891 0.463661 0.653142 -81.00000 -1.50000
H90E 2 0.282624 0.471146 0.544006 -81.00000 -1.50000
H90F 2 0.354922 0.471675 0.564146 -81.00000 -1.50000
AFIX 0
C91A 1 0.331596 0.398063 0.657641 -81.00000 0.04460 0.08072 =
0.08949 -0.03210 -0.00085 -0.00158
AFIX 137
H91D 2 0.368549 0.407652 0.689810 -81.00000 -1.50000
H91E 2 0.337325 0.372354 0.643374 -81.00000 -1.50000
H91F 2 0.296564 0.401122 0.701766 -81.00000 -1.50000
AFIX 0
C94A 1 0.186921 0.296621 0.335668 -91.00000 0.05503 0.05488 =
0.08110 -0.01054 0.01687 -0.00819
AFIX 137
H94D 2 0.207244 0.290345 0.398350 -91.00000 -1.50000
H94E 2 0.197032 0.278564 0.285320 -91.00000 -1.50000
H94F 2 0.142501 0.297139 0.345200 -91.00000 -1.50000
AFIX 0
C93A 1 0.173671 0.351406 0.211387 -91.00000 0.04492 0.07477 =
0.06308 -0.00478 0.02443 0.00590
AFIX 137
H93D 2 0.129542 0.348874 0.221927 -91.00000 -1.50000
H93E 2 0.185053 0.338873 0.150294 -91.00000 -1.50000
H93F 2 0.184087 0.377048 0.205746 -91.00000 -1.50000
AFIX 0
HKLF 4
REM mono_a.res in P2(1)/c
REM wR2 = 0.3123, GooF = S = 1.198, Restrained GooF = 1.191 for all data
REM R1 = 0.1066 for 13909 Fo > 4sig(Fo) and 0.1258 for all 18048 data
REM 1340 parameters refined using 436 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.396, deepest hole -1.301, 1-sigma level 0.107
Q1 1 0.1791 0.4710 0.3196 11.00000 0.05 1.40
Q2 1 0.3221 0.5313 0.1587 11.00000 0.05 1.28
Q3 1 0.3045 0.5500 0.1823 11.00000 0.05 0.99
Q4 1 0.2673 0.4736 0.0312 11.00000 0.05 0.90
Q5 1 0.1890 0.4512 0.1700 11.00000 0.05 0.89
Q6 1 0.4374 0.4622 -0.0023 11.00000 0.05 0.77
Q7 1 0.3144 0.5324 0.3391 11.00000 0.05 0.73
Q8 1 0.2104 0.4667 -0.0197 11.00000 0.05 0.65
Q9 1 0.4089 0.4268 -0.0157 11.00000 0.05 0.61
Q10 1 0.3948 0.3968 0.0531 11.00000 0.05 0.59
Q11 1 0.4619 0.4685 0.1772 11.00000 0.05 0.59
Q12 1 0.0382 0.5311 0.3065 11.00000 0.05 0.57
Q13 1 0.0023 0.4003 0.3814 11.00000 0.05 0.55
Q14 1 0.4161 0.3761 0.2493 11.00000 0.05 0.54
Q15 1 0.2731 0.3844 0.5122 11.00000 0.05 0.53
Q16 1 0.6218 0.3874 0.1074 11.00000 0.05 0.51
Q17 1 0.0794 0.6773 0.3598 11.00000 0.05 0.51
Q18 1 0.1649 0.6467 0.4250 11.00000 0.05 0.51
Q19 1 -0.1267 0.6167 0.1152 11.00000 0.05 0.51
Q20 1 0.4981 0.6024 0.4045 11.00000 0.05 0.50
;
_shelx_res_checksum 85363
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.777
_oxdiff_exptl_absorpt_empirical_full_min 0.517
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Br1 Br 0.31667(3) 0.53328(2) 0.24209(7) 0.0608(2) Uani 1 1 d . . . . .
Br2 Br 0.17363(4) 0.47115(2) 0.23122(8) 0.0700(3) Uani 1 1 d . . . . .
N1 N 0.1733(2) 0.63319(12) 0.4224(4) 0.0371(10) Uani 1 1 d . . . . .
N3 N 0.4033(2) 0.39110(13) 0.2527(4) 0.0426(11) Uani 1 1 d . . . . .
N2 N 0.09402(19) 0.61245(11) 0.2820(3) 0.0337(9) Uani 1 1 d . . . . .
N4 N 0.3235(2) 0.36679(13) 0.3857(4) 0.0444(11) Uani 1 1 d . . . . .
O1 O 0.1892(2) 0.57915(11) 0.3210(3) 0.0475(10) Uani 1 1 d . . . . .
O2 O 0.3064(2) 0.42237(12) 0.2897(5) 0.0612(13) Uani 1 1 d . . . . .
C11 C -0.0054(3) 0.63638(15) 0.2185(4) 0.0377(11) Uani 1 1 d . . . . .
H11 H -0.006962 0.616559 0.173945 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2334(2) 0.62227(15) 0.4662(4) 0.0383(12) Uani 1 1 d . . . . .
C13 C 0.0472(2) 0.67002(14) 0.3488(4) 0.0335(11) Uani 1 1 d . . . . .
C48 C 0.4508(2) 0.33274(16) 0.3108(4) 0.0376(12) Uani 1 1 d . . . . .
C36 C 0.0854(2) 0.58450(15) 0.2049(4) 0.0379(12) Uani 1 1 d . . . . .
C49 C 0.4513(2) 0.36377(16) 0.2508(4) 0.0391(12) Uani 1 1 d . . . . .
C1 C 0.0920(2) 0.68184(14) 0.4276(4) 0.0347(11) Uani 1 1 d . . . . .
C59 C 0.3505(2) 0.33379(16) 0.4240(5) 0.0416(12) Uani 1 1 d . . . . .
C60 C 0.4065(2) 0.31933(15) 0.3880(4) 0.0393(12) Uani 1 1 d . . . . .
C10 C -0.0549(3) 0.66142(16) 0.2164(4) 0.0409(12) Uani 1 1 d . . . . .
C83 C 0.2641(3) 0.37665(17) 0.4289(5) 0.0460(14) Uani 1 1 d . . . . .
C12 C 0.0463(2) 0.63920(14) 0.2833(4) 0.0341(11) Uani 1 1 d . . . . .
C2 C 0.1481(2) 0.66620(15) 0.4637(4) 0.0346(11) Uani 1 1 d . . . . .
C45 C 0.0165(3) 0.54924(16) 0.3288(5) 0.0475(14) Uani 1 1 d . . . . .
H45 H 0.013331 0.573732 0.359557 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1793(3) 0.68412(17) 0.5419(5) 0.0461(13) Uani 1 1 d . . . . .
H3 H 0.216266 0.674030 0.566821 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2364(3) 0.59644(17) 0.5443(4) 0.0436(13) Uani 1 1 d . . . . .
C52 C 0.5506(3) 0.31271(18) 0.2427(5) 0.0482(14) Uani 1 1 d . . . . .
H52 H 0.583133 0.295724 0.241127 0.058 Uiso 1 1 calc R U . . .
C50 C 0.5025(3) 0.36841(18) 0.1858(5) 0.0454(13) Uani 1 1 d . . . . .
H50 H 0.503563 0.389088 0.144318 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5005(3) 0.30759(17) 0.3068(5) 0.0454(14) Uani 1 1 d . . . . .
C71 C 0.4110(3) 0.42066(19) 0.1813(5) 0.0502(15) Uani 1 1 d . . . . .
C25 C 0.2887(3) 0.63705(16) 0.4241(4) 0.0404(12) Uani 1 1 d . . . . .
C84 C 0.2089(3) 0.36152(18) 0.3875(5) 0.0489(14) Uani 1 1 d . . . . .
C27 C 0.3490(3) 0.5991(2) 0.5386(6) 0.0609(18) Uani 1 1 d . . . . .
H27 H 0.387544 0.591031 0.562767 0.073 Uiso 1 1 calc R U . . .
C51 C 0.5516(3) 0.34337(19) 0.1812(5) 0.0492(15) Uani 1 1 d . . . . .
C6 C 0.0708(2) 0.71425(16) 0.4711(5) 0.0392(12) Uani 1 1 d . . . . .
C8 C -0.0017(2) 0.69523(15) 0.3460(4) 0.0375(11) Uani 1 1 d . . . . .
C54 C 0.4913(3) 0.27661(16) 0.3822(5) 0.0472(14) Uani 1 1 d . . . . .
C41 C 0.1121(3) 0.58935(18) 0.1097(5) 0.0462(14) Uani 1 1 d . . . . .
C38 C 0.0372(3) 0.52770(18) 0.1492(5) 0.0500(15) Uani 1 1 d . . . . .
H38 H 0.012966 0.507010 0.162277 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3465(3) 0.62492(19) 0.4614(5) 0.0496(14) Uani 1 1 d . . . . .
H26 H 0.383339 0.634203 0.434507 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2880(3) 0.66569(16) 0.3405(5) 0.0504(14) Uani 1 1 d D U . . .
H33 H 0.245690 0.675897 0.336449 0.061 Uiso 0.56(3) 1 calc R U P A 1
H33A H 0.244565 0.668836 0.318235 0.061 Uiso 0.44(3) 1 calc R U P A 2
C7 C 0.0078(3) 0.72549(16) 0.4247(5) 0.0443(13) Uani 1 1 d . . . . .
C58 C 0.3207(3) 0.31417(19) 0.5004(5) 0.0510(15) Uani 1 1 d . . . . .
H58 H 0.283867 0.323698 0.526559 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1568(3) 0.71717(17) 0.5850(5) 0.0483(14) Uani 1 1 d . . . . .
C37 C 0.0469(3) 0.55414(15) 0.2252(5) 0.0415(12) Uani 1 1 d . . . . .
C61 C 0.6083(3) 0.3506(2) 0.1119(5) 0.0647(17) Uani 1 1 d D U . . .
C42 C 0.1503(3) 0.6235(2) 0.0836(5) 0.0514(15) Uani 1 1 d . . . . .
H42 H 0.159121 0.636685 0.146764 0.062 Uiso 1 1 calc R U . . .
C88 C 0.2608(3) 0.4017(2) 0.5095(6) 0.0569(17) Uani 1 1 d . . . . .
C56 C 0.3985(3) 0.26686(18) 0.5021(6) 0.0522(15) Uani 1 1 d . . . . .
H56 H 0.414186 0.244562 0.525979 0.063 Uiso 1 1 calc R U . . .
C92 C 0.2092(3) 0.33457(17) 0.3008(5) 0.0521(15) Uani 1 1 d D . . . .
H92 H 0.251664 0.324521 0.297747 0.063 Uiso 0.62(4) 1 calc R U P B 1
H92A H 0.252798 0.331791 0.279930 0.063 Uiso 0.38(4) 1 calc R U P B 2
C5 C 0.1022(3) 0.73221(16) 0.5485(5) 0.0451(13) Uani 1 1 d . . . . .
H5 H 0.086723 0.754029 0.575346 0.054 Uiso 1 1 calc R U . . .
C18 C 0.0106(3) 0.76359(18) 0.3755(6) 0.0596(18) Uani 1 1 d . . . . .
H18A H 0.021888 0.781613 0.425513 0.089 Uiso 1 1 calc R U . . .
H18B H -0.029588 0.769590 0.347161 0.089 Uiso 1 1 calc R U . . .
H18C H 0.041237 0.763472 0.322799 0.089 Uiso 1 1 calc R U . . .
C9 C -0.0527(3) 0.69166(16) 0.2797(5) 0.0436(13) Uani 1 1 d . . . . .
H9 H -0.084330 0.709227 0.278385 0.052 Uiso 1 1 calc R U . . .
C72 C 0.4480(3) 0.45163(18) 0.2102(6) 0.0554(17) Uani 1 1 d . . . . .
C30 C 0.1782(3) 0.5805(2) 0.5930(5) 0.0548(16) Uani 1 1 d . . . . .
H30 H 0.141549 0.589678 0.555751 0.066 Uiso 1 1 calc R U . . .
C20 C -0.1123(3) 0.65443(17) 0.1462(5) 0.0553(14) Uani 1 1 d D U . . .
C55 C 0.4299(3) 0.28646(17) 0.4284(5) 0.0469(14) Uani 1 1 d . . . . .
C19 C -0.0433(3) 0.7241(2) 0.5052(6) 0.0525(15) Uani 1 1 d . . . . .
H19A H -0.048635 0.699162 0.527703 0.079 Uiso 1 1 calc R U . . .
H19B H -0.081890 0.732965 0.476727 0.079 Uiso 1 1 calc R U . . .
H19C H -0.031395 0.739319 0.561540 0.079 Uiso 1 1 calc R U . . .
C57 C 0.3431(3) 0.2812(2) 0.5398(6) 0.0552(16) Uani 1 1 d . . . . .
C86 C 0.1486(3) 0.3980(2) 0.5032(7) 0.068(2) Uani 1 1 d . . . . .
H86 H 0.109800 0.405277 0.527546 0.082 Uiso 1 1 calc R U . . .
C85 C 0.1518(3) 0.3729(2) 0.4244(6) 0.0552(16) Uani 1 1 d . . . . .
H85 H 0.115133 0.363522 0.396137 0.066 Uiso 1 1 calc R U . . .
C73 C 0.4563(4) 0.4798(2) 0.1402(7) 0.073(2) Uani 1 1 d . . . . .
H73 H 0.482210 0.499492 0.156358 0.087 Uiso 1 1 calc R U . . .
C28 C 0.2956(3) 0.5853(2) 0.5795(5) 0.0532(16) Uani 1 1 d . . . . .
H28 H 0.298379 0.568214 0.631689 0.064 Uiso 1 1 calc R U . . .
C66 C 0.4909(4) 0.23861(18) 0.3311(7) 0.0645(19) Uani 1 1 d . . . . .
H66A H 0.466232 0.239686 0.270180 0.097 Uiso 1 1 calc R U . . .
H66B H 0.473242 0.220764 0.376278 0.097 Uiso 1 1 calc R U . . .
H66C H 0.532897 0.231618 0.314998 0.097 Uiso 1 1 calc R U . . .
C14 C 0.1950(3) 0.73422(18) 0.6735(5) 0.0682(17) Uani 1 1 d D U . . .
C67 C 0.3056(3) 0.2612(2) 0.6236(6) 0.075(2) Uani 1 1 d D U . . .
C39 C 0.0635(4) 0.5323(2) 0.0557(6) 0.0609(19) Uani 1 1 d . . . . .
H39 H 0.056261 0.514870 0.005286 0.073 Uiso 1 1 calc R U . . .
B1 B 0.1522(3) 0.60846(18) 0.3422(5) 0.0385(13) Uani 1 1 d . . . . .
C87 C 0.2018(4) 0.4122(2) 0.5452(7) 0.068(2) Uani 1 1 d . . . . .
H87 H 0.198963 0.429004 0.598072 0.082 Uiso 1 1 calc R U . . .
C65 C 0.5440(3) 0.2774(2) 0.4634(6) 0.0587(17) Uani 1 1 d . . . . .
H65A H 0.583436 0.272574 0.431900 0.088 Uiso 1 1 calc R U . . .
H65B H 0.536072 0.258884 0.513580 0.088 Uiso 1 1 calc R U . . .
H65C H 0.545156 0.301201 0.495012 0.088 Uiso 1 1 calc R U . . .
C80 C 0.4793(3) 0.45397(18) 0.3130(6) 0.0593(18) Uani 1 1 d . . . . .
H80 H 0.481847 0.428822 0.339729 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1119(4) 0.6491(3) 0.0155(7) 0.081(3) Uani 1 1 d . . . . .
H43A H 0.098815 0.636000 -0.044115 0.122 Uiso 1 1 calc R U . . .
H43B H 0.136910 0.669882 -0.003510 0.122 Uiso 1 1 calc R U . . .
H43C H 0.075737 0.657506 0.051406 0.122 Uiso 1 1 calc R U . . .
C31 C 0.1729(4) 0.5928(3) 0.7021(6) 0.069(2) Uani 1 1 d . . . . .
H31A H 0.208969 0.584529 0.739516 0.103 Uiso 1 1 calc R U . . .
H31B H 0.135934 0.582379 0.731171 0.103 Uiso 1 1 calc R U . . .
H31C H 0.170598 0.619169 0.704933 0.103 Uiso 1 1 calc R U . . .
C91 C 0.3261(12) 0.4056(7) 0.6681(9) 0.070(3) Uani 0.70(7) 1 d D U P C 1
H91A H 0.362416 0.416676 0.698532 0.105 Uiso 0.70(7) 1 calc R U P C 1
H91B H 0.330329 0.379310 0.669093 0.105 Uiso 0.70(7) 1 calc R U P C 1
H91C H 0.289636 0.412617 0.705482 0.105 Uiso 0.70(7) 1 calc R U P C 1
C89 C 0.3194(4) 0.4189(2) 0.5588(6) 0.0700(18) Uani 1 1 d D U . . .
H89 H 0.355892 0.410101 0.521476 0.084 Uiso 0.70(7) 1 calc R U P C 1
H89A H 0.354896 0.414650 0.513838 0.084 Uiso 0.30(7) 1 calc R U P C 2
C40 C 0.1008(3) 0.5626(2) 0.0357(5) 0.0568(17) Uani 1 1 d . . . . .
H40 H 0.118612 0.565118 -0.027904 0.068 Uiso 1 1 calc R U . . .
C76 C 0.3838(3) 0.4183(3) 0.0854(6) 0.072(2) Uani 1 1 d . . . . .
C46 C -0.0500(3) 0.5336(2) 0.3216(7) 0.0645(19) Uani 1 1 d . . . . .
H46A H -0.073526 0.547136 0.272025 0.097 Uiso 1 1 calc R U . . .
H46B H -0.069840 0.535591 0.386199 0.097 Uiso 1 1 calc R U . . .
H46C H -0.048082 0.508101 0.302061 0.097 Uiso 1 1 calc R U . . .
C32 C 0.1791(4) 0.5382(2) 0.5850(8) 0.075(2) Uani 1 1 d . . . . .
H32A H 0.189833 0.531087 0.517395 0.112 Uiso 1 1 calc R U . . .
H32B H 0.138527 0.528610 0.601106 0.112 Uiso 1 1 calc R U . . .
H32C H 0.209471 0.528397 0.631671 0.112 Uiso 1 1 calc R U . . .
C74 C 0.4279(4) 0.4789(3) 0.0508(8) 0.085(3) Uani 1 1 d . . . . .
H74 H 0.431511 0.498962 0.007450 0.102 Uiso 1 1 calc R U . . .
C105 C 0.5164(3) 0.64206(13) 0.2701(4) 0.089(3) Uani 1 1 d G . . . .
H105 H 0.524907 0.661473 0.226452 0.107 Uiso 1 1 calc R U . . .
C104 C 0.5302(3) 0.64531(11) 0.3727(4) 0.071(2) Uani 1 1 d G . . . .
H104 H 0.547925 0.666904 0.397616 0.086 Uiso 1 1 calc R U . . .
C103 C 0.5175(2) 0.61629(15) 0.4380(3) 0.0632(19) Uani 1 1 d G . . . .
H103 H 0.526689 0.618466 0.506579 0.076 Uiso 1 1 calc R U . . .
C102 C 0.4909(2) 0.58401(12) 0.4007(4) 0.0646(19) Uani 1 1 d G . . . .
H102 H 0.482435 0.564597 0.444379 0.078 Uiso 1 1 calc R U . . .
C101 C 0.4772(2) 0.58076(12) 0.2981(4) 0.072(2) Uani 1 1 d G . . . .
H101 H 0.459416 0.559166 0.273216 0.087 Uiso 1 1 calc R U . . .
C106 C 0.4899(3) 0.60978(16) 0.2329(3) 0.087(3) Uani 1 1 d G . . . .
H106 H 0.480652 0.607603 0.164251 0.105 Uiso 1 1 calc R U . . .
C100 C 0.0081(3) 0.39335(14) 0.1987(3) 0.071(2) Uani 1 1 d G . . . .
H100 H 0.016751 0.396577 0.130435 0.086 Uiso 1 1 calc R U . . .
C99 C 0.0188(2) 0.42190(11) 0.2667(4) 0.066(2) Uani 1 1 d G . . . .
H99 H 0.034745 0.444233 0.243961 0.079 Uiso 1 1 calc R U . . .
C98 C 0.0059(2) 0.41707(11) 0.3687(3) 0.0640(19) Uani 1 1 d G . . . .
H98 H 0.013074 0.436171 0.414210 0.077 Uiso 1 1 calc R U . . .
C97 C -0.0179(2) 0.38369(13) 0.4027(3) 0.0601(18) Uani 1 1 d G . . . .
H97 H -0.026592 0.380454 0.470935 0.072 Uiso 1 1 calc R U . . .
C96 C -0.0287(2) 0.35513(10) 0.3347(4) 0.066(2) Uani 1 1 d G . . . .
H96 H -0.044586 0.332797 0.357411 0.080 Uiso 1 1 calc R U . . .
C95 C -0.0157(3) 0.35996(11) 0.2327(3) 0.073(2) Uani 1 1 d G . . . .
H95 H -0.022915 0.340858 0.187161 0.087 Uiso 1 1 calc R U . . .
C77 C 0.3471(3) 0.3850(3) 0.0531(6) 0.078(2) Uani 1 1 d D U . . .
H77 H 0.341585 0.368313 0.110778 0.094 Uiso 0.71(2) 1 calc R U P D 1
H77A H 0.334657 0.373058 0.116421 0.094 Uiso 0.29(2) 1 calc R U P D 2
B2 B 0.3437(3) 0.39374(19) 0.3083(6) 0.0490(16) Uani 1 1 d . . . . .
C16 C 0.1891(11) 0.7077(5) 0.7626(12) 0.069(3) Uani 0.65(5) 1 d D U P E 1
H16A H 0.208496 0.718344 0.821461 0.104 Uiso 0.65(5) 1 calc R U P E 1
H16B H 0.209485 0.684872 0.746535 0.104 Uiso 0.65(5) 1 calc R U P E 1
H16C H 0.145758 0.703159 0.775753 0.104 Uiso 0.65(5) 1 calc R U P E 1
C17 C 0.1704(11) 0.7711(5) 0.712(2) 0.069(3) Uani 0.65(5) 1 d D U P E 1
H17A H 0.126394 0.769067 0.724767 0.104 Uiso 0.65(5) 1 calc R U P E 1
H17B H 0.177383 0.789774 0.662033 0.104 Uiso 0.65(5) 1 calc R U P E 1
H17C H 0.191847 0.777567 0.773550 0.104 Uiso 0.65(5) 1 calc R U P E 1
C82 C 0.5453(4) 0.4690(3) 0.3104(9) 0.083(3) Uani 1 1 d . . . . .
H82A H 0.570889 0.453250 0.269796 0.124 Uiso 1 1 calc R U . . .
H82B H 0.562013 0.470064 0.377970 0.124 Uiso 1 1 calc R U . . .
H82C H 0.544789 0.493357 0.281840 0.124 Uiso 1 1 calc R U . . .
C70 C 0.3084(15) 0.2837(5) 0.7211(11) 0.081(4) Uani 0.69(4) 1 d D U P F 1
H70A H 0.350910 0.290479 0.735335 0.122 Uiso 0.69(4) 1 calc R U P F 1
H70B H 0.292569 0.269143 0.775978 0.122 Uiso 0.69(4) 1 calc R U P F 1
H70C H 0.283436 0.305487 0.713499 0.122 Uiso 0.69(4) 1 calc R U P F 1
C90 C 0.3151(10) 0.4608(3) 0.544(3) 0.081(4) Uani 0.70(7) 1 d D U P C 1
H90A H 0.276246 0.469567 0.570433 0.121 Uiso 0.70(7) 1 calc R U P C 1
H90B H 0.317334 0.466456 0.473159 0.121 Uiso 0.70(7) 1 calc R U P C 1
H90C H 0.349190 0.472503 0.579082 0.121 Uiso 0.70(7) 1 calc R U P C 1
C81 C 0.4391(4) 0.4764(3) 0.3866(8) 0.076(2) Uani 1 1 d . . . . .
H81A H 0.442963 0.502145 0.371494 0.115 Uiso 1 1 calc R U . . .
H81B H 0.452963 0.471905 0.454748 0.115 Uiso 1 1 calc R U . . .
H81C H 0.396106 0.469091 0.379595 0.115 Uiso 1 1 calc R U . . .
C94 C 0.1655(10) 0.3018(5) 0.317(2) 0.063(5) Uani 0.62(4) 1 d D U P B 1
H94A H 0.175390 0.290085 0.380095 0.095 Uiso 0.62(4) 1 calc R U P B 1
H94B H 0.170723 0.284400 0.262713 0.095 Uiso 0.62(4) 1 calc R U P B 1
H94C H 0.122999 0.310200 0.317571 0.095 Uiso 0.62(4) 1 calc R U P B 1
C34 C 0.3331(9) 0.6978(4) 0.3635(16) 0.057(3) Uani 0.56(3) 1 d D U P A 1
H34A H 0.324576 0.707401 0.429639 0.085 Uiso 0.56(3) 1 calc R U P A 1
H34B H 0.327284 0.716825 0.314020 0.085 Uiso 0.56(3) 1 calc R U P A 1
H34C H 0.375373 0.689022 0.361335 0.085 Uiso 0.56(3) 1 calc R U P A 1
C15 C 0.2643(5) 0.7359(8) 0.647(2) 0.070(4) Uani 0.65(5) 1 d D U P E 1
H15A H 0.287687 0.744568 0.704791 0.105 Uiso 0.65(5) 1 calc R U P E 1
H15B H 0.270174 0.752491 0.591475 0.105 Uiso 0.65(5) 1 calc R U P E 1
H15C H 0.278640 0.711789 0.628840 0.105 Uiso 0.65(5) 1 calc R U P E 1
C93 C 0.1961(12) 0.3523(7) 0.1981(11) 0.064(4) Uani 0.62(4) 1 d D U P B 1
H93A H 0.154537 0.362264 0.197221 0.096 Uiso 0.62(4) 1 calc R U P B 1
H93B H 0.199897 0.334108 0.145884 0.096 Uiso 0.62(4) 1 calc R U P B 1
H93C H 0.225665 0.371754 0.186736 0.096 Uiso 0.62(4) 1 calc R U P B 1
C44 C 0.2122(4) 0.6139(3) 0.0358(8) 0.083(3) Uani 1 1 d . . . . .
H44A H 0.233636 0.596127 0.077081 0.124 Uiso 1 1 calc R U . . .
H44B H 0.237242 0.635758 0.030322 0.124 Uiso 1 1 calc R U . . .
H44C H 0.204963 0.603796 -0.030385 0.124 Uiso 1 1 calc R U . . .
C69 C 0.2361(5) 0.2586(8) 0.5931(18) 0.083(4) Uani 0.69(4) 1 d D U P F 1
H69A H 0.218815 0.282883 0.587376 0.124 Uiso 0.69(4) 1 calc R U P F 1
H69B H 0.213841 0.244982 0.643619 0.124 Uiso 0.69(4) 1 calc R U P F 1
H69C H 0.232370 0.246146 0.529169 0.124 Uiso 0.69(4) 1 calc R U P F 1
C47 C 0.0564(4) 0.5262(2) 0.3976(6) 0.0631(18) Uani 1 1 d . . . . .
H47A H 0.063808 0.502654 0.366610 0.095 Uiso 1 1 calc R U . . .
H47B H 0.035441 0.522665 0.460776 0.095 Uiso 1 1 calc R U . . .
H47C H 0.095586 0.538387 0.409381 0.095 Uiso 1 1 calc R U . . .
C35 C 0.3025(10) 0.6483(5) 0.2382(9) 0.060(3) Uani 0.56(3) 1 d D U P A 1
H35A H 0.346130 0.642352 0.235193 0.090 Uiso 0.56(3) 1 calc R U P A 1
H35B H 0.292081 0.665316 0.185126 0.090 Uiso 0.56(3) 1 calc R U P A 1
H35C H 0.278232 0.626198 0.229961 0.090 Uiso 0.56(3) 1 calc R U P A 1
C75 C 0.3927(4) 0.4484(3) 0.0205(7) 0.082(3) Uani 1 1 d . . . . .
H75 H 0.374696 0.448106 -0.043752 0.099 Uiso 1 1 calc R U . . .
C23 C -0.0870(8) 0.6511(7) 0.0386(8) 0.069(3) Uani 0.392(13) 1 d D U P G 1
H23A H -0.117316 0.638899 -0.003573 0.104 Uiso 0.392(13) 1 calc R U P G 1
H23B H -0.048969 0.637083 0.039774 0.104 Uiso 0.392(13) 1 calc R U P G 1
H23C H -0.078868 0.675249 0.012139 0.104 Uiso 0.392(13) 1 calc R U P G 1
C68 C 0.3372(9) 0.2256(4) 0.6590(18) 0.082(4) Uani 0.69(4) 1 d D U P F 1
H68A H 0.345657 0.210240 0.601553 0.122 Uiso 0.69(4) 1 calc R U P F 1
H68B H 0.310007 0.212725 0.704466 0.122 Uiso 0.69(4) 1 calc R U P F 1
H68C H 0.375670 0.231376 0.693258 0.122 Uiso 0.69(4) 1 calc R U P F 1
C63 C 0.6643(5) 0.3623(5) 0.1785(10) 0.070(3) Uani 0.667(15) 1 d D U P H 1
H63A H 0.650083 0.378411 0.231099 0.105 Uiso 0.667(15) 1 calc R U P H 1
H63B H 0.694362 0.374953 0.137677 0.105 Uiso 0.667(15) 1 calc R U P H 1
H63C H 0.683242 0.340855 0.208067 0.105 Uiso 0.667(15) 1 calc R U P H 1
C78 C 0.3830(7) 0.3654(5) -0.0308(11) 0.090(3) Uani 0.71(2) 1 d D U P D 1
H78A H 0.362299 0.342662 -0.047575 0.134 Uiso 0.71(2) 1 calc R U P D 1
H78B H 0.424784 0.360241 -0.007938 0.134 Uiso 0.71(2) 1 calc R U P D 1
H78C H 0.384358 0.380864 -0.089571 0.134 Uiso 0.71(2) 1 calc R U P D 1
C21 C -0.1547(9) 0.6883(5) 0.1443(19) 0.060(4) Uani 0.392(13) 1 d D U P G 1
H21A H -0.130291 0.709845 0.129822 0.090 Uiso 0.392(13) 1 calc R U P G 1
H21B H -0.174273 0.691131 0.208966 0.090 Uiso 0.392(13) 1 calc R U P G 1
H21C H -0.186299 0.685309 0.092917 0.090 Uiso 0.392(13) 1 calc R U P G 1
C79 C 0.2827(4) 0.3972(4) 0.0116(11) 0.077(3) Uani 0.71(2) 1 d D U P D 1
H79A H 0.287376 0.406488 -0.055966 0.116 Uiso 0.71(2) 1 calc R U P D 1
H79B H 0.266097 0.416243 0.054030 0.116 Uiso 0.71(2) 1 calc R U P D 1
H79C H 0.254728 0.376558 0.010826 0.116 Uiso 0.71(2) 1 calc R U P D 1
C64 C 0.5970(6) 0.3817(4) 0.0352(10) 0.076(3) Uani 0.667(15) 1 d D U P H 1
H64A H 0.561249 0.375897 -0.006021 0.114 Uiso 0.667(15) 1 calc R U P H 1
H64B H 0.633088 0.384363 -0.006878 0.114 Uiso 0.667(15) 1 calc R U P H 1
H64C H 0.589689 0.404378 0.070716 0.114 Uiso 0.667(15) 1 calc R U P H 1
C22 C -0.1467(10) 0.6202(5) 0.1819(19) 0.067(3) Uani 0.392(13) 1 d D U P G 1
H22A H -0.185300 0.617744 0.145065 0.101 Uiso 0.392(13) 1 calc R U P G 1
H22B H -0.155221 0.622328 0.252869 0.101 Uiso 0.392(13) 1 calc R U P G 1
H22C H -0.121188 0.598839 0.170430 0.101 Uiso 0.392(13) 1 calc R U P G 1
C62 C 0.6262(8) 0.3167(4) 0.0503(13) 0.083(3) Uani 0.667(15) 1 d D U P H 1
H62A H 0.635364 0.296593 0.095220 0.125 Uiso 0.667(15) 1 calc R U P H 1
H62B H 0.662378 0.322134 0.010519 0.125 Uiso 0.667(15) 1 calc R U P H 1
H62C H 0.592073 0.310032 0.006368 0.125 Uiso 0.667(15) 1 calc R U P H 1
Li4 Li 0.2265(6) 0.4276(4) 0.3345(13) 0.073(4) Uani 1 1 d . . . . .
Li1 Li 0.2699(5) 0.5739(3) 0.3653(12) 0.066(3) Uani 1 1 d . . . . .
Li2 Li 0.1902(5) 0.5384(3) 0.2400(10) 0.060(3) Uani 1 1 d . . . . .
C109 C 0.2234(5) 0.5031(3) -0.0257(7) 0.154(3) Uani 1 1 d G U . . .
H109 H 0.201607 0.504439 0.034758 0.185 Uiso 1 1 calc R U . . .
C110 C 0.2788(6) 0.5226(3) -0.0370(8) 0.153(3) Uani 1 1 d G U . . .
H110 H 0.294089 0.536998 0.015918 0.184 Uiso 1 1 calc R U . . .
C111 C 0.3114(4) 0.5207(3) -0.1274(9) 0.147(3) Uani 1 1 d G U . . .
H111 H 0.348429 0.533709 -0.134971 0.177 Uiso 1 1 calc R U . . .
C112 C 0.2885(5) 0.4992(3) -0.2065(7) 0.147(3) Uani 1 1 d G U . . .
H112 H 0.310288 0.497860 -0.267019 0.177 Uiso 1 1 calc R U . . .
C107 C 0.2331(5) 0.4797(3) -0.1952(8) 0.151(3) Uani 1 1 d G U . . .
H107 H 0.217807 0.465300 -0.248180 0.181 Uiso 1 1 calc R U . . .
C108 C 0.2005(4) 0.4816(3) -0.1048(10) 0.151(3) Uani 1 1 d G U . . .
H108 H 0.163465 0.468589 -0.097292 0.181 Uiso 1 1 calc R U . . .
Li3 Li 0.3039(7) 0.4649(4) 0.2179(17) 0.087(5) Uani 1 1 d . . . . .
C15A C 0.2550(13) 0.7476(12) 0.623(3) 0.069(4) Uani 0.35(5) 1 d D U P E 2
H15D H 0.282576 0.757753 0.673896 0.103 Uiso 0.35(5) 1 calc R U P E 2
H15E H 0.245029 0.766237 0.574259 0.103 Uiso 0.35(5) 1 calc R U P E 2
H15F H 0.275189 0.727300 0.590548 0.103 Uiso 0.35(5) 1 calc R U P E 2
C17A C 0.160(2) 0.7698(9) 0.697(4) 0.071(4) Uani 0.35(5) 1 d D U P E 2
H17D H 0.116966 0.764139 0.712364 0.107 Uiso 0.35(5) 1 calc R U P E 2
H17E H 0.161070 0.785920 0.639517 0.107 Uiso 0.35(5) 1 calc R U P E 2
H17F H 0.178842 0.781787 0.754245 0.107 Uiso 0.35(5) 1 calc R U P E 2
C16A C 0.206(2) 0.7100(11) 0.766(2) 0.069(4) Uani 0.35(5) 1 d D U P E 2
H16D H 0.166654 0.702639 0.793687 0.104 Uiso 0.35(5) 1 calc R U P E 2
H16E H 0.229374 0.723538 0.816095 0.104 Uiso 0.35(5) 1 calc R U P E 2
H16F H 0.229287 0.688483 0.746806 0.104 Uiso 0.35(5) 1 calc R U P E 2
C23A C -0.1005(6) 0.6263(4) 0.0621(9) 0.069(3) Uani 0.608(13) 1 d D U P G 2
H23D H -0.138549 0.622226 0.024706 0.103 Uiso 0.608(13) 1 calc R U P G 2
H23E H -0.086611 0.603538 0.091457 0.103 Uiso 0.608(13) 1 calc R U P G 2
H23F H -0.069065 0.635601 0.017473 0.103 Uiso 0.608(13) 1 calc R U P G 2
C21A C -0.1387(8) 0.6898(3) 0.1016(14) 0.067(3) Uani 0.608(13) 1 d D U P G 2
H21D H -0.110795 0.699053 0.051075 0.101 Uiso 0.608(13) 1 calc R U P G 2
H21E H -0.143235 0.707820 0.154223 0.101 Uiso 0.608(13) 1 calc R U P G 2
H21F H -0.178797 0.684930 0.071280 0.101 Uiso 0.608(13) 1 calc R U P G 2
C22A C -0.1612(5) 0.6366(5) 0.2156(9) 0.067(3) Uani 0.608(13) 1 d D U P G 2
H22D H -0.195696 0.627796 0.175506 0.100 Uiso 0.608(13) 1 calc R U P G 2
H22E H -0.175845 0.654500 0.263272 0.100 Uiso 0.608(13) 1 calc R U P G 2
H22F H -0.142468 0.616313 0.251362 0.100 Uiso 0.608(13) 1 calc R U P G 2
C34A C 0.3107(12) 0.7029(4) 0.3821(19) 0.055(4) Uani 0.44(3) 1 d D U P A 2
H34D H 0.289617 0.708203 0.444211 0.083 Uiso 0.44(3) 1 calc R U P A 2
H34E H 0.301779 0.721928 0.333661 0.083 Uiso 0.44(3) 1 calc R U P A 2
H34F H 0.354967 0.701817 0.394398 0.083 Uiso 0.44(3) 1 calc R U P A 2
C35A C 0.3252(11) 0.6519(6) 0.2497(13) 0.056(3) Uani 0.44(3) 1 d D U P A 2
H35D H 0.369123 0.654834 0.263203 0.084 Uiso 0.44(3) 1 calc R U P A 2
H35E H 0.313861 0.665928 0.190806 0.084 Uiso 0.44(3) 1 calc R U P A 2
H35F H 0.316106 0.626359 0.238253 0.084 Uiso 0.44(3) 1 calc R U P A 2
C64A C 0.5813(11) 0.3559(10) 0.0055(10) 0.079(3) Uani 0.333(15) 1 d D U P H 2
H64D H 0.576003 0.332364 -0.026337 0.119 Uiso 0.333(15) 1 calc R U P H 2
H64E H 0.609433 0.370696 -0.033626 0.119 Uiso 0.333(15) 1 calc R U P H 2
H64F H 0.541600 0.368104 0.009731 0.119 Uiso 0.333(15) 1 calc R U P H 2
C62A C 0.6444(11) 0.3143(4) 0.097(2) 0.069(4) Uani 0.333(15) 1 d D U P H 2
H62D H 0.668201 0.308826 0.156790 0.103 Uiso 0.333(15) 1 calc R U P H 2
H62E H 0.672034 0.316775 0.040436 0.103 Uiso 0.333(15) 1 calc R U P H 2
H62F H 0.615290 0.294680 0.083830 0.103 Uiso 0.333(15) 1 calc R U P H 2
C63A C 0.6478(13) 0.3790(8) 0.169(2) 0.075(4) Uani 0.333(15) 1 d D U P H 2
H63D H 0.621122 0.394080 0.209546 0.112 Uiso 0.333(15) 1 calc R U P H 2
H63E H 0.669439 0.394190 0.121033 0.112 Uiso 0.333(15) 1 calc R U P H 2
H63F H 0.677576 0.366550 0.211318 0.112 Uiso 0.333(15) 1 calc R U P H 2
C68A C 0.326(2) 0.2208(5) 0.627(4) 0.080(4) Uani 0.31(4) 1 d D U P F 2
H68D H 0.329824 0.211651 0.559080 0.120 Uiso 0.31(4) 1 calc R U P F 2
H68E H 0.294988 0.206606 0.662027 0.120 Uiso 0.31(4) 1 calc R U P F 2
H68F H 0.365264 0.218812 0.661468 0.120 Uiso 0.31(4) 1 calc R U P F 2
C69A C 0.2495(19) 0.2449(14) 0.566(3) 0.080(4) Uani 0.31(4) 1 d D U P F 2
H69D H 0.221257 0.264280 0.547341 0.120 Uiso 0.31(4) 1 calc R U P F 2
H69E H 0.228248 0.227647 0.609243 0.120 Uiso 0.31(4) 1 calc R U P F 2
H69F H 0.263747 0.232434 0.506804 0.120 Uiso 0.31(4) 1 calc R U P F 2
C70A C 0.305(4) 0.2903(11) 0.707(3) 0.078(4) Uani 0.31(4) 1 d D U P F 2
H70D H 0.346466 0.292270 0.736505 0.118 Uiso 0.31(4) 1 calc R U P F 2
H70E H 0.276314 0.283145 0.758883 0.118 Uiso 0.31(4) 1 calc R U P F 2
H70F H 0.293083 0.313636 0.679611 0.118 Uiso 0.31(4) 1 calc R U P F 2
C78A C 0.3897(16) 0.3570(9) 0.001(3) 0.085(4) Uani 0.29(2) 1 d D U P D 2
H78D H 0.365706 0.335719 -0.018323 0.128 Uiso 0.29(2) 1 calc R U P D 2
H78E H 0.422444 0.349642 0.046997 0.128 Uiso 0.29(2) 1 calc R U P D 2
H78F H 0.407707 0.367946 -0.057937 0.128 Uiso 0.29(2) 1 calc R U P D 2
C79A C 0.2939(15) 0.3767(14) -0.021(2) 0.084(4) Uani 0.29(2) 1 d D U P D 2
H79D H 0.309434 0.377650 -0.089226 0.126 Uiso 0.29(2) 1 calc R U P D 2
H79E H 0.261434 0.394748 -0.013543 0.126 Uiso 0.29(2) 1 calc R U P D 2
H79F H 0.277376 0.352632 -0.008080 0.126 Uiso 0.29(2) 1 calc R U P D 2
C90A C 0.316(2) 0.4602(5) 0.582(6) 0.075(4) Uani 0.30(7) 1 d D U P C 2
H90D H 0.308891 0.463661 0.653142 0.113 Uiso 0.30(7) 1 calc R U P C 2
H90E H 0.282624 0.471146 0.544006 0.113 Uiso 0.30(7) 1 calc R U P C 2
H90F H 0.354922 0.471675 0.564146 0.113 Uiso 0.30(7) 1 calc R U P C 2
C91A C 0.332(3) 0.3981(15) 0.658(3) 0.072(4) Uani 0.30(7) 1 d D U P C 2
H91D H 0.368549 0.407652 0.689810 0.107 Uiso 0.30(7) 1 calc R U P C 2
H91E H 0.337325 0.372354 0.643374 0.107 Uiso 0.30(7) 1 calc R U P C 2
H91F H 0.296564 0.401122 0.701766 0.107 Uiso 0.30(7) 1 calc R U P C 2
C94A C 0.1869(19) 0.2966(6) 0.336(4) 0.064(6) Uani 0.38(4) 1 d D U P B 2
H94D H 0.207244 0.290345 0.398350 0.095 Uiso 0.38(4) 1 calc R U P B 2
H94E H 0.197032 0.278564 0.285320 0.095 Uiso 0.38(4) 1 calc R U P B 2
H94F H 0.142501 0.297139 0.345200 0.095 Uiso 0.38(4) 1 calc R U P B 2
C93A C 0.1737(16) 0.3514(13) 0.211(2) 0.061(5) Uani 0.38(4) 1 d D U P B 2
H93D H 0.129542 0.348874 0.221927 0.091 Uiso 0.38(4) 1 calc R U P B 2
H93E H 0.185053 0.338873 0.150294 0.091 Uiso 0.38(4) 1 calc R U P B 2
H93F H 0.184087 0.377048 0.205746 0.091 Uiso 0.38(4) 1 calc R U P B 2
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
Br1 0.0460(4) 0.0469(4) 0.0896(5) -0.0132(3) 0.0024(4) 0.0044(3)
Br2 0.0538(4) 0.0405(4) 0.1155(7) 0.0088(4) -0.0089(4) 0.0026(3)
N1 0.025(2) 0.033(2) 0.053(2) -0.0030(18) -0.003(2) 0.0049(18)
N3 0.027(2) 0.041(2) 0.060(3) 0.008(2) 0.002(2) 0.0004(18)
N2 0.025(2) 0.033(2) 0.043(2) -0.0016(18) -0.0016(18) 0.0000(16)
N4 0.026(2) 0.039(2) 0.068(3) 0.004(2) 0.007(2) 0.0010(19)
O1 0.040(2) 0.038(2) 0.065(2) -0.0073(18) -0.0059(19) 0.0056(17)
O2 0.037(2) 0.042(2) 0.105(4) 0.012(2) 0.001(2) 0.0054(18)
C11 0.035(3) 0.035(3) 0.043(3) -0.002(2) -0.003(2) -0.001(2)
C24 0.027(3) 0.035(3) 0.053(3) -0.009(2) -0.010(2) 0.007(2)
C13 0.027(2) 0.032(2) 0.042(3) 0.004(2) 0.000(2) -0.002(2)
C48 0.023(2) 0.043(3) 0.047(3) -0.002(2) 0.000(2) -0.006(2)
C36 0.029(2) 0.039(3) 0.046(3) -0.006(2) -0.006(2) 0.002(2)
C49 0.026(2) 0.046(3) 0.046(3) -0.002(2) -0.003(2) -0.005(2)
C1 0.026(2) 0.031(2) 0.047(3) 0.002(2) 0.002(2) -0.005(2)
C59 0.026(2) 0.043(3) 0.055(3) 0.000(2) 0.002(2) -0.006(2)
C60 0.027(2) 0.038(3) 0.052(3) -0.001(2) -0.004(2) -0.005(2)
C10 0.031(3) 0.046(3) 0.045(3) 0.005(2) -0.004(2) -0.002(2)
C83 0.027(3) 0.045(3) 0.066(4) 0.002(3) 0.005(3) -0.001(2)
C12 0.027(2) 0.033(2) 0.042(3) 0.003(2) 0.001(2) -0.004(2)
C2 0.024(2) 0.036(3) 0.044(3) -0.004(2) 0.003(2) -0.001(2)
C45 0.047(3) 0.032(3) 0.064(4) -0.007(2) 0.004(3) -0.003(2)
C3 0.032(3) 0.047(3) 0.060(3) -0.012(3) -0.007(3) -0.001(2)
C29 0.039(3) 0.048(3) 0.044(3) -0.003(2) -0.004(2) 0.005(2)
C52 0.031(3) 0.058(4) 0.056(3) -0.007(3) 0.003(3) 0.001(2)
C50 0.032(3) 0.056(4) 0.048(3) 0.001(3) 0.001(2) -0.007(3)
C53 0.034(3) 0.043(3) 0.059(3) -0.012(3) -0.002(3) 0.000(2)
C71 0.026(3) 0.060(4) 0.064(4) 0.020(3) 0.003(3) -0.002(3)
C25 0.036(3) 0.039(3) 0.046(3) -0.002(2) -0.006(2) 0.003(2)
C84 0.031(3) 0.047(3) 0.068(4) 0.003(3) 0.007(3) 0.005(2)
C27 0.042(3) 0.069(4) 0.072(4) 0.015(4) -0.013(3) 0.013(3)
C51 0.033(3) 0.063(4) 0.051(3) -0.012(3) 0.003(3) -0.010(3)
C6 0.027(3) 0.035(3) 0.055(3) 0.001(2) 0.002(2) 0.003(2)
C8 0.026(2) 0.036(3) 0.051(3) 0.002(2) 0.002(2) -0.001(2)
C54 0.036(3) 0.035(3) 0.070(4) -0.002(3) -0.001(3) 0.002(2)
C41 0.039(3) 0.054(4) 0.045(3) -0.008(3) -0.006(3) -0.005(3)
C38 0.046(3) 0.049(3) 0.055(4) -0.006(3) -0.002(3) -0.011(3)
C26 0.025(3) 0.058(4) 0.066(4) 0.002(3) 0.003(3) 0.004(2)
C33 0.033(3) 0.050(3) 0.069(3) 0.010(3) -0.011(3) 0.001(2)
C7 0.030(3) 0.038(3) 0.065(4) -0.003(3) -0.003(3) 0.003(2)
C58 0.027(3) 0.057(4) 0.069(4) 0.010(3) 0.005(3) -0.006(3)
C4 0.033(3) 0.044(3) 0.067(4) -0.018(3) -0.006(3) -0.001(2)
C37 0.033(3) 0.037(3) 0.054(3) -0.002(2) -0.003(3) 0.004(2)
C61 0.039(3) 0.093(5) 0.062(3) -0.005(3) 0.011(3) -0.008(3)
C42 0.042(3) 0.065(4) 0.047(3) 0.000(3) 0.004(3) -0.016(3)
C88 0.035(3) 0.058(4) 0.078(4) -0.005(3) 0.003(3) -0.003(3)
C56 0.043(3) 0.043(3) 0.071(4) 0.015(3) 0.000(3) -0.009(3)
C92 0.030(3) 0.054(4) 0.072(4) -0.010(3) 0.004(3) 0.003(3)
C5 0.037(3) 0.034(3) 0.064(4) -0.013(3) 0.005(3) -0.001(2)
C18 0.051(4) 0.040(3) 0.087(5) 0.003(3) -0.008(4) 0.005(3)
C9 0.031(3) 0.042(3) 0.057(3) 0.007(3) -0.002(3) 0.006(2)
C72 0.035(3) 0.045(3) 0.087(5) 0.015(3) 0.002(3) -0.002(3)
C30 0.042(3) 0.066(4) 0.057(4) 0.011(3) -0.006(3) -0.005(3)
C20 0.038(3) 0.062(3) 0.066(3) 0.003(3) -0.020(3) 0.000(2)
C55 0.040(3) 0.043(3) 0.058(3) -0.003(3) -0.005(3) -0.002(2)
C19 0.028(3) 0.058(4) 0.072(4) -0.009(3) 0.002(3) 0.006(3)
C57 0.039(3) 0.060(4) 0.066(4) 0.015(3) -0.001(3) -0.011(3)
C86 0.036(3) 0.081(5) 0.087(5) -0.012(4) 0.018(4) 0.002(3)
C85 0.028(3) 0.063(4) 0.075(4) -0.010(3) 0.005(3) 0.002(3)
C73 0.050(4) 0.068(5) 0.100(6) 0.037(5) 0.006(4) -0.003(4)
C28 0.038(3) 0.063(4) 0.059(4) 0.017(3) -0.007(3) 0.001(3)
C66 0.062(4) 0.039(3) 0.093(5) -0.006(3) 0.010(4) 0.004(3)
C14 0.047(3) 0.070(4) 0.087(4) -0.042(3) -0.017(3) 0.004(3)
C67 0.054(3) 0.087(5) 0.085(4) 0.041(4) 0.002(3) -0.010(3)
C39 0.062(4) 0.065(4) 0.055(4) -0.021(3) -0.013(3) -0.008(3)
B1 0.028(3) 0.041(3) 0.047(3) 0.003(3) -0.007(3) -0.004(2)
C87 0.053(4) 0.073(5) 0.080(5) -0.021(4) 0.005(4) 0.009(4)
C65 0.042(3) 0.057(4) 0.077(4) 0.007(3) -0.007(3) 0.005(3)
C80 0.048(4) 0.036(3) 0.093(5) 0.008(3) 0.003(4) -0.005(3)
C43 0.083(6) 0.089(6) 0.072(5) 0.028(4) -0.007(4) -0.027(5)
C31 0.048(4) 0.090(6) 0.070(4) 0.013(4) -0.001(3) -0.006(4)
C91 0.046(6) 0.078(7) 0.088(6) -0.034(5) 0.002(5) 0.008(6)
C89 0.045(3) 0.077(4) 0.088(4) -0.023(3) 0.003(4) -0.007(3)
C40 0.048(4) 0.077(5) 0.045(3) -0.011(3) 0.005(3) -0.007(3)
C76 0.041(4) 0.103(6) 0.071(5) 0.029(4) -0.003(3) -0.019(4)
C46 0.048(4) 0.070(5) 0.076(5) 0.000(4) 0.011(4) -0.011(3)
C32 0.059(5) 0.068(5) 0.097(6) 0.013(4) -0.004(5) -0.014(4)
C74 0.072(6) 0.089(6) 0.095(7) 0.032(5) 0.010(5) -0.018(5)
C105 0.110(7) 0.055(4) 0.101(7) 0.024(5) 0.001(6) -0.006(5)
C104 0.061(5) 0.058(4) 0.095(6) -0.014(4) 0.010(4) -0.011(4)
C103 0.040(3) 0.081(5) 0.069(4) -0.009(4) 0.001(3) 0.002(3)
C102 0.046(4) 0.061(4) 0.087(5) 0.014(4) 0.007(4) 0.004(3)
C101 0.048(4) 0.055(4) 0.114(7) -0.013(4) -0.002(4) -0.005(3)
C106 0.096(7) 0.100(7) 0.066(5) -0.002(5) -0.021(5) 0.011(5)
C100 0.075(5) 0.080(5) 0.059(4) 0.003(4) 0.012(4) 0.020(4)
C99 0.049(4) 0.048(4) 0.101(6) 0.014(4) 0.013(4) -0.004(3)
C98 0.051(4) 0.053(4) 0.087(5) -0.007(4) -0.012(4) 0.001(3)
C97 0.036(3) 0.082(5) 0.063(4) 0.007(4) 0.000(3) 0.002(3)
C96 0.051(4) 0.050(4) 0.098(6) 0.017(4) -0.018(4) -0.008(3)
C95 0.090(6) 0.052(4) 0.076(5) -0.014(4) -0.021(4) 0.006(4)
C77 0.062(4) 0.107(6) 0.065(4) 0.016(4) -0.022(3) -0.038(4)
B2 0.034(3) 0.039(3) 0.074(5) -0.004(3) 0.003(3) -0.006(3)
C16 0.048(7) 0.081(6) 0.079(5) -0.040(5) -0.032(5) 0.013(6)
C17 0.057(7) 0.061(5) 0.089(8) -0.044(5) -0.023(6) 0.000(5)
C82 0.057(5) 0.080(6) 0.111(7) 0.012(5) -0.005(5) -0.003(4)
C70 0.061(5) 0.097(7) 0.085(6) 0.046(6) 0.008(6) 0.002(7)
C90 0.063(5) 0.084(6) 0.094(8) -0.025(6) 0.003(8) -0.011(5)
C81 0.063(5) 0.075(5) 0.091(6) -0.009(4) -0.007(4) 0.004(4)
C94 0.049(11) 0.059(7) 0.082(12) -0.007(6) 0.017(10) -0.006(7)
C34 0.043(7) 0.047(5) 0.079(7) 0.008(5) -0.003(6) 0.004(5)
C15 0.039(5) 0.071(7) 0.099(7) -0.035(6) -0.016(5) -0.003(5)
C93 0.049(12) 0.077(7) 0.066(7) -0.013(6) 0.019(7) 0.006(10)
C44 0.061(5) 0.094(7) 0.093(6) -0.013(5) 0.022(5) -0.028(5)
C69 0.052(5) 0.097(8) 0.100(7) 0.038(6) 0.011(5) -0.020(5)
C47 0.061(4) 0.064(4) 0.064(4) 0.014(3) 0.004(4) -0.007(4)
C35 0.040(7) 0.067(6) 0.073(6) 0.013(5) -0.013(6) -0.009(6)
C75 0.061(5) 0.106(7) 0.080(5) 0.041(5) -0.015(4) -0.017(5)
C23 0.053(6) 0.083(6) 0.071(6) -0.001(6) -0.025(5) 0.005(6)
C68 0.074(7) 0.087(6) 0.083(8) 0.042(5) -0.001(6) -0.019(5)
C63 0.037(5) 0.098(7) 0.075(5) 0.000(6) 0.003(4) -0.011(5)
C78 0.080(6) 0.114(7) 0.075(6) 0.013(6) -0.025(6) -0.030(5)
C21 0.045(7) 0.068(6) 0.066(8) 0.005(6) -0.022(6) 0.002(6)
C79 0.062(5) 0.104(8) 0.066(6) 0.004(5) -0.019(5) -0.032(5)
C64 0.051(5) 0.112(7) 0.065(5) 0.017(5) 0.017(5) -0.002(5)
C22 0.048(6) 0.071(6) 0.083(6) -0.003(6) -0.023(5) -0.010(6)
C62 0.064(6) 0.107(6) 0.079(6) -0.018(6) 0.027(5) -0.013(5)
Li4 0.044(6) 0.067(8) 0.108(10) -0.007(7) 0.007(7) 0.020(6)
Li1 0.040(6) 0.048(6) 0.109(10) -0.013(6) -0.016(6) 0.010(5)
Li2 0.048(6) 0.048(6) 0.083(8) -0.011(5) -0.004(6) 0.001(5)
C109 0.189(8) 0.135(7) 0.139(6) 0.001(5) 0.023(7) 0.037(6)
C110 0.189(8) 0.134(7) 0.137(6) -0.005(5) 0.018(7) 0.039(6)
C111 0.187(8) 0.123(6) 0.132(6) -0.005(5) 0.016(6) 0.039(6)
C112 0.185(8) 0.121(7) 0.136(6) -0.004(5) 0.020(6) 0.031(6)
C107 0.186(8) 0.124(7) 0.143(6) -0.003(5) 0.021(6) 0.029(6)
C108 0.185(8) 0.127(7) 0.141(6) 0.003(5) 0.022(6) 0.034(6)
Li3 0.063(8) 0.047(7) 0.153(15) 0.023(8) 0.013(9) 0.004(6)
C15A 0.043(6) 0.070(8) 0.092(8) -0.042(7) -0.020(7) -0.001(7)
C17A 0.056(8) 0.065(7) 0.092(8) -0.045(6) -0.023(7) -0.006(6)
C16A 0.046(9) 0.078(7) 0.082(7) -0.037(6) -0.030(7) 0.009(7)
C23A 0.051(5) 0.079(6) 0.075(5) -0.015(5) -0.026(4) 0.004(5)
C21A 0.055(5) 0.069(5) 0.077(6) 0.009(5) -0.028(5) 0.002(5)
C22A 0.046(5) 0.075(6) 0.078(6) -0.003(5) -0.018(5) -0.013(5)
C34A 0.041(7) 0.047(6) 0.078(7) 0.008(5) -0.010(7) 0.003(6)
C35A 0.041(7) 0.059(6) 0.067(6) 0.006(5) -0.010(6) -0.008(7)
C64A 0.057(6) 0.110(7) 0.071(6) 0.001(6) 0.024(6) -0.004(6)
C62A 0.041(7) 0.102(8) 0.064(8) -0.011(7) 0.022(7) -0.015(7)
C63A 0.046(7) 0.097(9) 0.082(7) -0.007(8) 0.018(7) -0.016(7)
C68A 0.063(8) 0.090(8) 0.086(9) 0.042(7) -0.002(8) -0.019(7)
C69A 0.055(7) 0.092(9) 0.094(8) 0.037(8) 0.008(7) -0.019(7)
C70A 0.059(7) 0.097(9) 0.079(8) 0.047(8) 0.005(8) -0.001(8)
C78A 0.076(8) 0.113(9) 0.066(8) 0.023(8) -0.027(8) -0.036(7)
C79A 0.072(6) 0.111(8) 0.070(7) 0.006(6) -0.023(6) -0.033(7)
C90A 0.056(7) 0.080(7) 0.090(9) -0.021(7) 0.000(9) -0.012(7)
C91A 0.045(7) 0.081(9) 0.089(7) -0.032(7) -0.001(7) -0.002(8)
C94A 0.055(14) 0.055(9) 0.081(14) -0.011(8) 0.017(13) -0.008(10)
C93A 0.045(14) 0.075(9) 0.063(9) -0.005(8) 0.024(10) 0.006(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Li1 Br1 Li2 63.0(4) . . ?
Li1 Br1 Li3 129.9(6) . . ?
Li3 Br1 Li2 87.7(4) . . ?
Li4 Br2 Li2 124.3(5) . . ?
Li4 Br2 Li3 60.8(5) . . ?
Li2 Br2 Li3 86.6(4) . . ?
C2 N1 C24 114.3(4) . . ?
C2 N1 B1 132.8(4) . . ?
B1 N1 C24 112.8(4) . . ?
C49 N3 C71 114.8(5) . . ?
C49 N3 B2 132.5(5) . . ?
C71 N3 B2 112.5(5) . . ?
C36 N2 B1 114.3(4) . . ?
C12 N2 C36 113.8(4) . . ?
C12 N2 B1 131.9(5) . . ?
C59 N4 C83 115.1(5) . . ?
C59 N4 B2 133.0(5) . . ?
C83 N4 B2 111.9(5) . . ?
B1 O1 Li1 124.5(5) . . ?
B1 O1 Li2 140.0(5) . . ?
Li2 O1 Li1 95.1(6) . . ?
B2 O2 Li4 125.8(7) . . ?
B2 O2 Li3 140.8(7) . . ?
Li3 O2 Li4 93.3(7) . . ?
C10 C11 H11 117.9 . . ?
C10 C11 C12 124.1(5) . . ?
C12 C11 H11 117.9 . . ?
N1 C24 Li1 105.9(4) . . ?
C29 C24 N1 120.8(5) . . ?
C29 C24 C25 120.7(5) . . ?
C29 C24 Li1 84.5(5) . . ?
C25 C24 N1 118.5(5) . . ?
C25 C24 Li1 77.1(5) . . ?
C12 C13 C1 132.0(5) . . ?
C8 C13 C1 108.2(5) . . ?
C8 C13 C12 119.8(5) . . ?
C49 C48 C60 132.4(5) . . ?
C49 C48 C53 119.9(5) . . ?
C53 C48 C60 107.6(5) . . ?
C41 C36 N2 119.7(5) . . ?
C41 C36 C37 121.1(5) . . ?
C37 C36 N2 119.1(5) . . ?
C48 C49 N3 123.2(5) . . ?
C48 C49 C50 117.4(5) . . ?
C50 C49 N3 119.4(5) . . ?
C2 C1 C13 132.0(5) . . ?
C6 C1 C13 109.1(5) . . ?
C6 C1 C2 118.9(5) . . ?
C60 C59 N4 122.9(5) . . ?
C58 C59 N4 120.2(5) . . ?
C58 C59 C60 117.0(6) . . ?
C59 C60 C48 131.9(5) . . ?
C59 C60 C55 119.8(6) . . ?
C55 C60 C48 108.3(5) . . ?
C11 C10 C20 120.1(5) . . ?
C9 C10 C11 118.9(5) . . ?
C9 C10 C20 121.0(5) . . ?
N4 C83 Li4 106.4(5) . . ?
C84 C83 N4 119.3(6) . . ?
C84 C83 Li4 79.6(5) . . ?
C88 C83 N4 120.7(5) . . ?
C88 C83 C84 120.0(6) . . ?
C88 C83 Li4 82.8(6) . . ?
N2 C12 C13 123.0(4) . . ?
C11 C12 N2 120.8(5) . . ?
C11 C12 C13 116.1(5) . . ?
C1 C2 N1 122.3(5) . . ?
C3 C2 N1 119.9(5) . . ?
C3 C2 C1 117.8(5) . . ?
C37 C45 H45 107.2 . . ?
C37 C45 C46 112.8(6) . . ?
C46 C45 H45 107.2 . . ?
C47 C45 H45 107.2 . . ?
C47 C45 C37 111.3(6) . . ?
C47 C45 C46 110.7(6) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.3(5) . . ?
C4 C3 H3 118.8 . . ?
C24 C29 C30 122.3(5) . . ?
C24 C29 C28 118.4(6) . . ?
C24 C29 Li1 63.4(4) . . ?
C30 C29 Li1 119.8(5) . . ?
C28 C29 C30 119.3(6) . . ?
C28 C29 Li1 87.5(5) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.0(6) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 C49 122.7(6) . . ?
C51 C50 H50 118.6 . . ?
C48 C53 C54 110.7(5) . . ?
C52 C53 C48 121.8(6) . . ?
C52 C53 C54 127.5(6) . . ?
C72 C71 N3 118.6(6) . . ?
C76 C71 N3 120.0(6) . . ?
C76 C71 C72 121.3(6) . . ?
C24 C25 C33 122.8(5) . . ?
C24 C25 Li1 68.6(5) . . ?
C26 C25 C24 118.8(5) . . ?
C26 C25 C33 118.4(5) . . ?
C26 C25 Li1 87.7(5) . . ?
C33 C25 Li1 114.2(5) . . ?
C83 C84 C92 122.6(6) . . ?
C83 C84 Li4 67.1(5) . . ?
C92 C84 Li4 113.8(6) . . ?
C85 C84 C83 119.2(6) . . ?
C85 C84 C92 118.2(6) . . ?
C85 C84 Li4 87.1(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.9(6) . . ?
C52 C51 C50 119.1(6) . . ?
C52 C51 C61 120.1(6) . . ?
C50 C51 C61 120.8(6) . . ?
C1 C6 C7 110.4(5) . . ?
C5 C6 C1 123.2(5) . . ?
C5 C6 C7 126.3(5) . . ?
C13 C8 C7 111.0(5) . . ?
C13 C8 C9 122.6(5) . . ?
C9 C8 C7 126.4(5) . . ?
C53 C54 C66 112.1(6) . . ?
C53 C54 C65 110.1(5) . . ?
C55 C54 C53 102.2(5) . . ?
C55 C54 C66 113.1(5) . . ?
C55 C54 C65 110.4(6) . . ?
C66 C54 C65 108.8(5) . . ?
C36 C41 C42 122.0(5) . . ?
C36 C41 C40 118.2(6) . . ?
C40 C41 C42 119.7(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.2(6) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 Li1 62.0(4) . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 Li1 84.5(5) . . ?
Li1 C26 H26 124.5 . . ?
C25 C33 H33 107.6 . . ?
C25 C33 H33A 107.6 . . ?
C25 C33 C34 111.8(8) . . ?
C25 C33 C35 111.1(8) . . ?
C25 C33 C34A 109.9(10) . . ?
C25 C33 C35A 110.2(10) . . ?
C34 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C35 C33 C34 111.0(10) . . ?
C34A C33 H33A 107.6 . . ?
C35A C33 H33A 107.6 . . ?
C35A C33 C34A 113.8(12) . . ?
C6 C7 C19 110.1(5) . . ?
C8 C7 C6 101.2(4) . . ?
C8 C7 C18 111.5(6) . . ?
C8 C7 C19 110.9(5) . . ?
C18 C7 C6 112.0(5) . . ?
C18 C7 C19 110.8(5) . . ?
C59 C58 H58 118.2 . . ?
C57 C58 C59 123.6(6) . . ?
C57 C58 H58 118.2 . . ?
C3 C4 C14 117.6(5) . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 C14 123.2(5) . . ?
C36 C37 C45 121.1(5) . . ?
C38 C37 C36 118.9(6) . . ?
C38 C37 C45 120.0(5) . . ?
C63 C61 C51 108.6(7) . . ?
C64 C61 C51 113.2(7) . . ?
C64 C61 C63 106.9(9) . . ?
C62 C61 C51 112.3(8) . . ?
C62 C61 C63 109.3(10) . . ?
C62 C61 C64 106.2(10) . . ?
C64A C61 C51 105.9(10) . . ?
C64A C61 C62A 100.1(17) . . ?
C62A C61 C51 109.1(11) . . ?
C63A C61 C51 104.9(13) . . ?
C63A C61 C64A 124.8(19) . . ?
C63A C61 C62A 111.5(17) . . ?
C41 C42 H42 107.7 . . ?
C41 C42 C43 110.0(6) . . ?
C43 C42 H42 107.7 . . ?
C44 C42 C41 112.3(6) . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 111.2(7) . . ?
C83 C88 C87 118.8(6) . . ?
C83 C88 C89 122.5(6) . . ?
C83 C88 Li4 64.8(5) . . ?
C87 C88 C89 118.6(7) . . ?
C87 C88 Li4 87.3(6) . . ?
C89 C88 Li4 116.9(6) . . ?
C55 C56 H56 120.7 . . ?
C55 C56 C57 118.7(6) . . ?
C57 C56 H56 120.7 . . ?
C84 C92 H92 106.5 . . ?
C84 C92 H92A 107.0 . . ?
C84 C92 C94 113.2(12) . . ?
C84 C92 C93 113.6(11) . . ?
C84 C92 C94A 110.6(19) . . ?
C84 C92 C93A 108.8(19) . . ?
C94 C92 H92 106.5 . . ?
C93 C92 H92 106.5 . . ?
C93 C92 C94 110.1(14) . . ?
C94A C92 H92A 107.0 . . ?
C93A C92 H92A 107.0 . . ?
C93A C92 C94A 116(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.7(5) . . ?
C4 C5 H5 120.7 . . ?
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 . . ?
C10 C9 C8 118.4(5) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C71 C72 C80 121.7(6) . . ?
C73 C72 C71 118.3(7) . . ?
C73 C72 C80 119.9(7) . . ?
C29 C30 H30 108.3 . . ?
C29 C30 C32 109.8(6) . . ?
C31 C30 C29 111.1(6) . . ?
C31 C30 H30 108.3 . . ?
C31 C30 C32 111.0(7) . . ?
C32 C30 H30 108.3 . . ?
C23 C20 C10 106.5(8) . . ?
C21 C20 C10 110.1(9) . . ?
C21 C20 C23 105.2(13) . . ?
C22 C20 C10 109.2(8) . . ?
C22 C20 C23 113.6(14) . . ?
C22 C20 C21 112.0(14) . . ?
C23A C20 C10 114.1(6) . . ?
C23A C20 C22A 105.6(9) . . ?
C21A C20 C10 112.5(7) . . ?
C21A C20 C23A 110.2(9) . . ?
C21A C20 C22A 109.6(10) . . ?
C22A C20 C10 104.5(6) . . ?
C60 C55 C54 111.2(6) . . ?
C56 C55 C60 122.2(6) . . ?
C56 C55 C54 126.7(6) . . ?
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 . . ?
C58 C57 C56 118.7(6) . . ?
C58 C57 C67 119.4(6) . . ?
C56 C57 C67 121.9(6) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C87 C86 C85 120.5(7) . . ?
C84 C85 C86 120.7(6) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.1(9) . . ?
C74 C73 H73 119.4 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.3(6) . . ?
C27 C28 H28 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 . . ?
C16 C14 C4 106.5(10) . . ?
C16 C14 C15 106.7(11) . . ?
C17 C14 C4 114.8(10) . . ?
C17 C14 C16 105.3(15) . . ?
C17 C14 C15 112.3(12) . . ?
C15 C14 C4 110.6(9) . . ?
C15A C14 C4 103.9(13) . . ?
C15A C14 C17A 104(3) . . ?
C17A C14 C4 103.5(18) . . ?
C16A C14 C4 116.9(18) . . ?
C16A C14 C15A 113.9(18) . . ?
C16A C14 C17A 113(3) . . ?
C70 C67 C57 109.7(11) . . ?
C70 C67 C69 106.6(17) . . ?
C70 C67 C68 100.3(16) . . ?
C69 C67 C57 110.2(8) . . ?
C68 C67 C57 112.5(9) . . ?
C68 C67 C69 116.7(16) . . ?
C68A C67 C57 108.6(18) . . ?
C68A C67 C69A 82(4) . . ?
C68A C67 C70A 130(3) . . ?
C69A C67 C57 103.6(16) . . ?
C70A C67 C57 102(2) . . ?
C70A C67 C69A 128(4) . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(6) . . ?
C40 C39 H39 119.7 . . ?
N1 B1 N2 125.8(5) . . ?
N1 B1 Li1 85.6(4) . . ?
N2 B1 Li1 147.8(5) . . ?
O1 B1 N1 117.1(5) . . ?
O1 B1 N2 117.1(5) . . ?
O1 B1 Li1 32.2(3) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 C88 120.7(7) . . ?
C86 C87 H87 119.6 . . ?
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 . . ?
C72 C80 H80 107.1 . . ?
C72 C80 C82 114.0(7) . . ?
C72 C80 C81 110.6(6) . . ?
C82 C80 H80 107.1 . . ?
C82 C80 C81 110.5(7) . . ?
C81 C80 H80 107.1 . . ?
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 . . ?
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 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
C88 C89 H89 107.7 . . ?
C88 C89 H89A 108.2 . . ?
C91 C89 C88 110.0(11) . . ?
C91 C89 H89 107.7 . . ?
C91 C89 C90 115.9(11) . . ?
C90 C89 C88 107.5(11) . . ?
C90 C89 H89 107.7 . . ?
C90A C89 C88 116(2) . . ?
C90A C89 H89A 108.2 . . ?
C91A C89 C88 107(2) . . ?
C91A C89 H89A 108.2 . . ?
C91A C89 C90A 109(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 C41 121.0(6) . . ?
C39 C40 H40 119.5 . . ?
C71 C76 C77 121.5(7) . . ?
C71 C76 C75 116.7(8) . . ?
C75 C76 C77 121.8(7) . . ?
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 . . ?
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 . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.1(8) . . ?
C75 C74 H74 119.4 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C106 120.0 . . ?
C106 C101 H101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 C105 120.0 . . ?
C101 C106 H106 120.0 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C95 120.0 . . ?
C95 C100 H100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C100 C95 H95 120.0 . . ?
C96 C95 C100 120.0 . . ?
C96 C95 H95 120.0 . . ?
C76 C77 H77 110.0 . . ?
C76 C77 H77A 104.9 . . ?
C76 C77 C78 108.4(9) . . ?
C76 C77 C79 109.4(9) . . ?
C76 C77 C78A 110.4(17) . . ?
C76 C77 C79A 136.5(19) . . ?
C78 C77 H77 110.0 . . ?
C78 C77 C79 109.1(9) . . ?
C79 C77 H77 110.0 . . ?
C78A C77 H77A 104.9 . . ?
C79A C77 H77A 104.9 . . ?
C79A C77 C78A 91(2) . . ?
N3 B2 N4 123.9(6) . . ?
N3 B2 Li4 149.4(6) . . ?
N4 B2 Li4 86.4(5) . . ?
O2 B2 N3 118.5(6) . . ?
O2 B2 N4 117.6(6) . . ?
O2 B2 Li4 31.6(4) . . ?
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 . . ?
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 . . ?
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 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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C76 C75 H75 119.4 . . ?
C74 C75 C76 121.2(8) . . ?
C74 C75 H75 119.4 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
Br2 Li4 C84 136.1(6) . . ?
Br2 Li4 C88 152.2(7) . . ?
Br2 Li4 B2 129.9(7) . . ?
Br2 Li4 Li3 67.8(5) . . ?
O2 Li4 Br2 109.1(8) . . ?
O2 Li4 C83 77.0(5) . . ?
O2 Li4 C84 97.6(6) . . ?
O2 Li4 C88 89.6(6) . . ?
O2 Li4 B2 22.6(3) . . ?
O2 Li4 Li3 43.2(5) . . ?
C83 Li4 Br2 169.3(7) . . ?
C83 Li4 C84 33.2(3) . . ?
C83 Li4 C88 32.4(3) . . ?
C83 Li4 B2 54.9(3) . . ?
C83 Li4 Li3 119.7(6) . . ?
C84 Li4 C88 56.7(4) . . ?
C84 Li4 B2 75.8(4) . . ?
C84 Li4 Li3 138.0(6) . . ?
C88 Li4 B2 72.9(4) . . ?
C88 Li4 Li3 122.1(7) . . ?
Li3 Li4 B2 65.8(5) . . ?
Br1 Li1 C29 156.8(6) . . ?
Br1 Li1 C25 135.6(7) . . ?
Br1 Li1 C26 117.9(5) . . ?
Br1 Li1 B1 124.8(5) . . ?
Br1 Li1 Li2 63.8(4) . . ?
O1 Li1 Br1 104.0(6) . . ?
O1 Li1 C24 77.7(5) . . ?
O1 Li1 C29 89.6(6) . . ?
O1 Li1 C25 99.0(5) . . ?
O1 Li1 C26 129.1(6) . . ?
O1 Li1 B1 23.3(3) . . ?
O1 Li1 Li2 42.4(4) . . ?
C24 Li1 Br1 169.0(7) . . ?
C24 Li1 C29 32.2(3) . . ?
C24 Li1 C25 34.3(3) . . ?
C24 Li1 C26 55.8(3) . . ?
C24 Li1 B1 55.1(3) . . ?
C24 Li1 Li2 119.7(5) . . ?
C29 Li1 C26 62.7(4) . . ?
C29 Li1 B1 73.1(4) . . ?
C29 Li1 Li2 122.0(6) . . ?
C25 Li1 C29 57.7(4) . . ?
C25 Li1 C26 30.3(2) . . ?
C25 Li1 B1 76.3(4) . . ?
C25 Li1 Li2 138.0(6) . . ?
C26 Li1 B1 106.1(4) . . ?
Li2 Li1 C26 165.7(7) . . ?
Li2 Li1 B1 65.6(4) . . ?
Br2 Li2 Br1 94.3(4) . . ?
Br2 Li2 Li1 126.3(6) . . ?
O1 Li2 Br1 93.8(4) . . ?
O1 Li2 Br2 145.7(7) . . ?
O1 Li2 Li1 42.5(4) . . ?
Li1 Li2 Br1 53.2(3) . . ?
C110 C109 H109 120.0 . . ?
C110 C109 C108 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 C111 120.0 . . ?
C107 C112 H112 120.0 . . ?
C112 C107 H107 120.0 . . ?
C112 C107 C108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
Br1 Li3 Br2 91.1(4) . . ?
Br1 Li3 Li4 119.9(8) . . ?
O2 Li3 Br1 140.4(12) . . ?
O2 Li3 Br2 93.5(6) . . ?
O2 Li3 Li4 43.5(5) . . ?
Li4 Li3 Br2 51.5(4) . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 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 . . ?
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 . . ?
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 . . ?
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 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 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67 C69A H69D 109.5 . . ?
C67 C69A H69E 109.5 . . ?
C67 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67 C70A H70D 109.5 . . ?
C67 C70A H70E 109.5 . . ?
C67 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
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 . . ?
C89 C90A H90D 109.5 . . ?
C89 C90A H90E 109.5 . . ?
C89 C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C89 C91A H91D 109.5 . . ?
C89 C91A H91E 109.5 . . ?
C89 C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C92 C94A H94D 109.5 . . ?
C92 C94A H94E 109.5 . . ?
C92 C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C92 C93A H93D 109.5 . . ?
C92 C93A H93E 109.5 . . ?
C92 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
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
Br1 Li1 2.421(14) . ?
Br1 Li2 2.711(11) . ?
Br1 Li3 2.516(14) . ?
Br2 Li4 2.370(15) . ?
Br2 Li2 2.471(12) . ?
Br2 Li3 2.804(15) . ?
N1 C24 1.460(6) . ?
N1 C2 1.425(7) . ?
N1 B1 1.458(8) . ?
N3 C49 1.429(7) . ?
N3 C71 1.439(8) . ?
N3 B2 1.479(9) . ?
N2 C36 1.448(7) . ?
N2 C12 1.409(7) . ?
N2 B1 1.479(7) . ?
N4 C59 1.421(8) . ?
N4 C83 1.443(8) . ?
N4 B2 1.483(9) . ?
O1 B1 1.357(8) . ?
O1 Li1 1.827(12) . ?
O1 Li2 1.824(12) . ?
O2 B2 1.333(9) . ?
O2 Li4 1.822(14) . ?
O2 Li3 1.813(15) . ?
C11 H11 0.9300 . ?
C11 C10 1.395(8) . ?
C11 C12 1.397(7) . ?
C24 C29 1.395(9) . ?
C24 C25 1.418(9) . ?
C24 Li1 2.342(14) . ?
C13 C1 1.473(7) . ?
C13 C12 1.415(8) . ?
C13 C8 1.391(7) . ?
C48 C49 1.378(8) . ?
C48 C60 1.480(8) . ?
C48 C53 1.404(8) . ?
C36 C41 1.397(9) . ?
C36 C37 1.404(8) . ?
C49 C50 1.408(9) . ?
C1 C2 1.408(7) . ?
C1 C6 1.387(8) . ?
C59 C60 1.396(8) . ?
C59 C58 1.394(9) . ?
C60 C55 1.399(8) . ?
C10 C9 1.381(9) . ?
C10 C20 1.555(7) . ?
C83 C84 1.409(9) . ?
C83 C88 1.403(10) . ?
C83 Li4 2.368(16) . ?
C2 C3 1.388(8) . ?
C45 H45 0.9800 . ?
C45 C37 1.532(10) . ?
C45 C46 1.533(9) . ?
C45 C47 1.498(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(9) . ?
C29 C30 1.521(9) . ?
C29 C28 1.404(8) . ?
C29 Li1 2.608(16) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(9) . ?
C52 C51 1.378(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.390(9) . ?
C53 C54 1.517(9) . ?
C71 C72 1.425(10) . ?
C71 C76 1.394(11) . ?
C25 C26 1.400(8) . ?
C25 C33 1.517(8) . ?
C25 Li1 2.452(13) . ?
C84 C92 1.506(9) . ?
C84 C85 1.382(9) . ?
C84 Li4 2.529(17) . ?
C27 H27 0.9300 . ?
C27 C26 1.386(10) . ?
C27 C28 1.362(10) . ?
C51 C61 1.549(9) . ?
C6 C7 1.531(7) . ?
C6 C5 1.383(9) . ?
C8 C7 1.525(8) . ?
C8 C9 1.399(8) . ?
C54 C55 1.496(9) . ?
C54 C66 1.536(9) . ?
C54 C65 1.552(9) . ?
C41 C42 1.525(9) . ?
C41 C40 1.400(9) . ?
C38 H38 0.9300 . ?
C38 C37 1.403(9) . ?
C38 C39 1.373(11) . ?
C26 H26 0.9300 . ?
C26 Li1 2.774(14) . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 C34 1.539(7) . ?
C33 C35 1.526(8) . ?
C33 C34A 1.535(8) . ?
C33 C35A 1.529(8) . ?
C7 C18 1.529(9) . ?
C7 C19 1.534(10) . ?
C58 H58 0.9300 . ?
C58 C57 1.389(10) . ?
C4 C5 1.373(9) . ?
C4 C14 1.551(8) . ?
C61 C63 1.539(7) . ?
C61 C64 1.536(7) . ?
C61 C62 1.526(8) . ?
C61 C64A 1.528(8) . ?
C61 C62A 1.540(8) . ?
C61 C63A 1.526(8) . ?
C42 H42 0.9800 . ?
C42 C43 1.528(11) . ?
C42 C44 1.513(11) . ?
C88 C87 1.404(10) . ?
C88 C89 1.541(10) . ?
C88 Li4 2.597(18) . ?
C56 H56 0.9300 . ?
C56 C55 1.385(10) . ?
C56 C57 1.391(10) . ?
C92 H92 0.9800 . ?
C92 H92A 0.9800 . ?
C92 C94 1.530(8) . ?
C92 C93 1.526(8) . ?
C92 C94A 1.530(8) . ?
C92 C93A 1.528(8) . ?
C5 H5 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 H9 0.9300 . ?
C72 C73 1.391(10) . ?
C72 C80 1.512(11) . ?
C30 H30 0.9800 . ?
C30 C31 1.515(11) . ?
C30 C32 1.542(11) . ?
C20 C23 1.530(8) . ?
C20 C21 1.529(8) . ?
C20 C22 1.521(8) . ?
C20 C23A 1.530(7) . ?
C20 C21A 1.520(7) . ?
C20 C22A 1.540(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C57 C67 1.553(10) . ?
C86 H86 0.9300 . ?
C86 C85 1.387(11) . ?
C86 C87 1.364(11) . ?
C85 H85 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.325(14) . ?
C28 H28 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C14 C16 1.527(8) . ?
C14 C17 1.527(7) . ?
C14 C15 1.527(7) . ?
C14 C15A 1.530(8) . ?
C14 C17A 1.531(8) . ?
C14 C16A 1.524(8) . ?
C67 C70 1.526(8) . ?
C67 C69 1.540(7) . ?
C67 C68 1.532(7) . ?
C67 C68A 1.530(8) . ?
C67 C69A 1.533(8) . ?
C67 C70A 1.530(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(11) . ?
B1 Li1 2.826(13) . ?
C87 H87 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C80 H80 0.9800 . ?
C80 C82 1.515(11) . ?
C80 C81 1.537(12) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C91 C89 1.529(8) . ?
C89 H89 0.9800 . ?
C89 H89A 0.9800 . ?
C89 C90 1.536(8) . ?
C89 C90A 1.533(8) . ?
C89 C91A 1.530(8) . ?
C40 H40 0.9300 . ?
C76 C77 1.501(12) . ?
C76 C75 1.405(12) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C74 H74 0.9300 . ?
C74 C75 1.395(14) . ?
C105 H105 0.9300 . ?
C105 C104 1.3900 . ?
C105 C106 1.3900 . ?
C104 H104 0.9300 . ?
C104 C103 1.3900 . ?
C103 H103 0.9300 . ?
C103 C102 1.3900 . ?
C102 H102 0.9300 . ?
C102 C101 1.3900 . ?
C101 H101 0.9300 . ?
C101 C106 1.3900 . ?
C106 H106 0.9300 . ?
C100 H100 0.9300 . ?
C100 C99 1.3900 . ?
C100 C95 1.3900 . ?
C99 H99 0.9300 . ?
C99 C98 1.3900 . ?
C98 H98 0.9300 . ?
C98 C97 1.3900 . ?
C97 H97 0.9300 . ?
C97 C96 1.3900 . ?
C96 H96 0.9300 . ?
C96 C95 1.3900 . ?
C95 H95 0.9300 . ?
C77 H77 0.9800 . ?
C77 H77A 0.9800 . ?
C77 C78 1.530(8) . ?
C77 C79 1.544(7) . ?
C77 C78A 1.532(8) . ?
C77 C79A 1.529(8) . ?
B2 Li4 2.817(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C75 H75 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
Li4 Li3 2.64(2) . ?
Li1 Li2 2.694(16) . ?
C109 H109 0.9300 . ?
C109 C110 1.3900 . ?
C109 C108 1.3900 . ?
C110 H110 0.9300 . ?
C110 C111 1.3900 . ?
C111 H111 0.9300 . ?
C111 C112 1.3900 . ?
C112 H112 0.9300 . ?
C112 C107 1.3900 . ?
C107 H107 0.9300 . ?
C107 C108 1.3900 . ?
C108 H108 0.9300 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C78A H78D 0.9600 . ?
C78A H78E 0.9600 . ?
C78A H78F 0.9600 . ?
C79A H79D 0.9600 . ?
C79A H79E 0.9600 . ?
C79A H79F 0.9600 . ?
C90A H90D 0.9600 . ?
C90A H90E 0.9600 . ?
C90A H90F 0.9600 . ?
C91A H91D 0.9600 . ?
C91A H91E 0.9600 . ?
C91A H91F 0.9600 . ?
C94A H94D 0.9600 . ?
C94A H94E 0.9600 . ?
C94A H94F 0.9600 . ?
C93A H93D 0.9600 . ?
C93A H93E 0.9600 . ?
C93A H93F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C24 C29 C30 -4.7(9) . . . . ?
N1 C24 C29 C28 176.2(6) . . . . ?
N1 C24 C29 Li1 105.2(6) . . . . ?
N1 C24 C25 C26 -176.0(5) . . . . ?
N1 C24 C25 C33 4.4(8) . . . . ?
N1 C24 C25 Li1 -101.3(6) . . . . ?
N1 C2 C3 C4 179.3(6) . . . . ?
N3 C49 C50 C51 178.8(5) . . . . ?
N3 C71 C72 C73 178.7(7) . . . . ?
N3 C71 C72 C80 0.4(10) . . . . ?
N3 C71 C76 C77 -1.1(12) . . . . ?
N3 C71 C76 C75 179.0(7) . . . . ?
N2 C36 C41 C42 -0.2(8) . . . . ?
N2 C36 C41 C40 -177.4(5) . . . . ?
N2 C36 C37 C45 -2.9(8) . . . . ?
N2 C36 C37 C38 178.1(5) . . . . ?
N4 C59 C60 C48 2.1(10) . . . . ?
N4 C59 C60 C55 -179.3(5) . . . . ?
N4 C59 C58 C57 178.1(6) . . . . ?
N4 C83 C84 C92 1.5(9) . . . . ?
N4 C83 C84 C85 -175.7(6) . . . . ?
N4 C83 C84 Li4 -103.1(7) . . . . ?
N4 C83 C88 C87 176.2(7) . . . . ?
N4 C83 C88 C89 -2.2(11) . . . . ?
N4 C83 C88 Li4 104.8(7) . . . . ?
C11 C10 C9 C8 -2.1(9) . . . . ?
C11 C10 C20 C23 -57.2(12) . . . . ?
C11 C10 C20 C21 -170.8(12) . . . . ?
C11 C10 C20 C22 65.8(13) . . . . ?
C11 C10 C20 C23A -17.4(10) . . . . ?
C11 C10 C20 C21A -143.9(10) . . . . ?
C11 C10 C20 C22A 97.4(9) . . . . ?
C24 N1 C2 C1 177.1(5) . . . . ?
C24 N1 C2 C3 -2.6(8) . . . . ?
C24 N1 B1 N2 -178.8(5) . . . . ?
C24 N1 B1 O1 1.3(8) . . . . ?
C24 N1 B1 Li1 -6.0(5) . . . . ?
C24 C29 C30 C31 -113.3(7) . . . . ?
C24 C29 C30 C32 123.6(7) . . . . ?
C24 C29 C28 C27 -0.4(11) . . . . ?
C24 C25 C26 C27 -0.3(10) . . . . ?
C24 C25 C26 Li1 64.0(6) . . . . ?
C24 C25 C33 C34 132.8(11) . . . . ?
C24 C25 C33 C35 -102.6(10) . . . . ?
C24 C25 C33 C34A 110.0(13) . . . . ?
C24 C25 C33 C35A -123.8(12) . . . . ?
C13 C1 C2 N1 1.7(9) . . . . ?
C13 C1 C2 C3 -178.6(6) . . . . ?
C13 C1 C6 C7 1.9(7) . . . . ?
C13 C1 C6 C5 179.3(6) . . . . ?
C13 C8 C7 C6 1.4(6) . . . . ?
C13 C8 C7 C18 120.7(6) . . . . ?
C13 C8 C7 C19 -115.3(5) . . . . ?
C13 C8 C9 C10 1.5(9) . . . . ?
C48 C49 C50 C51 -0.5(8) . . . . ?
C48 C60 C55 C54 1.0(7) . . . . ?
C48 C60 C55 C56 -179.3(6) . . . . ?
C48 C53 C54 C55 1.1(6) . . . . ?
C48 C53 C54 C66 122.6(6) . . . . ?
C48 C53 C54 C65 -116.2(6) . . . . ?
C36 N2 C12 C11 3.6(7) . . . . ?
C36 N2 C12 C13 -176.5(5) . . . . ?
C36 N2 B1 N1 178.2(5) . . . . ?
C36 N2 B1 O1 -1.8(7) . . . . ?
C36 N2 B1 Li1 11.8(11) . . . . ?
C36 C41 C42 C43 -104.9(7) . . . . ?
C36 C41 C42 C44 130.7(7) . . . . ?
C36 C41 C40 C39 0.8(10) . . . . ?
C49 N3 C71 C72 -86.7(7) . . . . ?
C49 N3 C71 C76 91.9(7) . . . . ?
C49 N3 B2 N4 5.1(11) . . . . ?
C49 N3 B2 O2 -176.4(6) . . . . ?
C49 N3 B2 Li4 -166.3(9) . . . . ?
C49 C48 C60 C59 0.7(10) . . . . ?
C49 C48 C60 C55 -178.1(6) . . . . ?
C49 C48 C53 C52 -0.8(8) . . . . ?
C49 C48 C53 C54 177.5(5) . . . . ?
C49 C50 C51 C52 -0.3(9) . . . . ?
C49 C50 C51 C61 -177.2(5) . . . . ?
C1 C13 C12 N2 -1.4(9) . . . . ?
C1 C13 C12 C11 178.5(5) . . . . ?
C1 C13 C8 C7 -0.4(6) . . . . ?
C1 C13 C8 C9 -179.2(5) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C1 C6 C7 C8 -2.0(6) . . . . ?
C1 C6 C7 C18 -120.9(6) . . . . ?
C1 C6 C7 C19 115.4(6) . . . . ?
C1 C6 C5 C4 -0.6(10) . . . . ?
C59 N4 C83 C84 -85.6(7) . . . . ?
C59 N4 C83 C88 96.0(7) . . . . ?
C59 N4 C83 Li4 -172.7(6) . . . . ?
C59 N4 B2 N3 -1.7(11) . . . . ?
C59 N4 B2 O2 179.7(6) . . . . ?
C59 N4 B2 Li4 173.9(7) . . . . ?
C59 C60 C55 C54 -177.9(5) . . . . ?
C59 C60 C55 C56 1.8(9) . . . . ?
C59 C58 C57 C56 0.7(11) . . . . ?
C59 C58 C57 C67 -178.9(6) . . . . ?
C60 C48 C49 N3 -0.7(9) . . . . ?
C60 C48 C49 C50 178.5(5) . . . . ?
C60 C48 C53 C52 -178.9(5) . . . . ?
C60 C48 C53 C54 -0.5(6) . . . . ?
C60 C59 C58 C57 -1.5(10) . . . . ?
C10 C11 C12 N2 179.0(5) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C83 N4 C59 C60 177.3(5) . . . . ?
C83 N4 C59 C58 -2.3(8) . . . . ?
C83 N4 B2 N3 178.9(6) . . . . ?
C83 N4 B2 O2 0.3(8) . . . . ?
C83 N4 B2 Li4 -5.5(6) . . . . ?
C83 C84 C92 C94 135.1(13) . . . . ?
C83 C84 C92 C93 -98.4(13) . . . . ?
C83 C84 C92 C94A 112.9(19) . . . . ?
C83 C84 C92 C93A -118.6(17) . . . . ?
C83 C84 C85 C86 -1.8(11) . . . . ?
C83 C88 C87 C86 0.8(13) . . . . ?
C83 C88 C89 C91 -114.3(12) . . . . ?
C83 C88 C89 C90 118.7(15) . . . . ?
C83 C88 C89 C90A 137(3) . . . . ?
C83 C88 C89 C91A -102(3) . . . . ?
C12 N2 C36 C41 91.9(6) . . . . ?
C12 N2 C36 C37 -83.9(6) . . . . ?
C12 N2 B1 N1 0.8(10) . . . . ?
C12 N2 B1 O1 -179.3(5) . . . . ?
C12 N2 B1 Li1 -165.6(8) . . . . ?
C12 C11 C10 C9 1.9(9) . . . . ?
C12 C11 C10 C20 -176.1(5) . . . . ?
C12 C13 C1 C2 -0.4(10) . . . . ?
C12 C13 C1 C6 -179.4(6) . . . . ?
C12 C13 C8 C7 178.3(5) . . . . ?
C12 C13 C8 C9 -0.4(8) . . . . ?
C2 N1 C24 C29 96.4(6) . . . . ?
C2 N1 C24 C25 -86.9(6) . . . . ?
C2 N1 C24 Li1 -170.6(5) . . . . ?
C2 N1 B1 N2 -1.1(10) . . . . ?
C2 N1 B1 O1 178.9(5) . . . . ?
C2 N1 B1 Li1 171.6(6) . . . . ?
C2 C1 C6 C7 -177.3(5) . . . . ?
C2 C1 C6 C5 0.1(9) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C2 C3 C4 C14 178.8(6) . . . . ?
C3 C4 C5 C6 0.5(10) . . . . ?
C3 C4 C14 C16 -67.5(12) . . . . ?
C3 C4 C14 C17 176.3(15) . . . . ?
C3 C4 C14 C15 48.0(15) . . . . ?
C3 C4 C14 C15A 69(2) . . . . ?
C3 C4 C14 C17A 177(3) . . . . ?
C3 C4 C14 C16A -57(2) . . . . ?
C29 C24 C25 C26 0.7(9) . . . . ?
C29 C24 C25 C33 -178.9(5) . . . . ?
C29 C24 C25 Li1 75.4(6) . . . . ?
C52 C53 C54 C55 179.3(6) . . . . ?
C52 C53 C54 C66 -59.2(8) . . . . ?
C52 C53 C54 C65 62.0(8) . . . . ?
C52 C51 C61 C63 -71.6(10) . . . . ?
C52 C51 C61 C64 169.7(8) . . . . ?
C52 C51 C61 C62 49.4(11) . . . . ?
C52 C51 C61 C64A 127.0(16) . . . . ?
C52 C51 C61 C62A 20.1(14) . . . . ?
C52 C51 C61 C63A -99.4(16) . . . . ?
C50 C51 C61 C63 105.3(9) . . . . ?
C50 C51 C61 C64 -13.3(10) . . . . ?
C50 C51 C61 C62 -133.7(10) . . . . ?
C50 C51 C61 C64A -56.1(16) . . . . ?
C50 C51 C61 C62A -163.0(13) . . . . ?
C50 C51 C61 C63A 77.5(16) . . . . ?
C53 C48 C49 N3 -178.3(5) . . . . ?
C53 C48 C49 C50 1.0(8) . . . . ?
C53 C48 C60 C59 178.5(6) . . . . ?
C53 C48 C60 C55 -0.3(6) . . . . ?
C53 C52 C51 C50 0.5(9) . . . . ?
C53 C52 C51 C61 177.5(5) . . . . ?
C53 C54 C55 C60 -1.3(6) . . . . ?
C53 C54 C55 C56 179.1(6) . . . . ?
C71 N3 C49 C48 -177.5(5) . . . . ?
C71 N3 C49 C50 3.2(8) . . . . ?
C71 N3 B2 N4 179.5(6) . . . . ?
C71 N3 B2 O2 -2.0(9) . . . . ?
C71 N3 B2 Li4 8.1(13) . . . . ?
C71 C72 C73 C74 3.7(13) . . . . ?
C71 C72 C80 C82 138.3(7) . . . . ?
C71 C72 C80 C81 -96.5(8) . . . . ?
C71 C76 C77 C78 -113.0(11) . . . . ?
C71 C76 C77 C79 128.2(10) . . . . ?
C71 C76 C77 C78A -91.6(18) . . . . ?
C71 C76 C77 C79A 153(3) . . . . ?
C71 C76 C75 C74 1.0(15) . . . . ?
C25 C24 C29 C30 178.7(6) . . . . ?
C25 C24 C29 C28 -0.4(9) . . . . ?
C25 C24 C29 Li1 -71.4(6) . . . . ?
C84 C83 C88 C87 -2.2(11) . . . . ?
C84 C83 C88 C89 179.4(6) . . . . ?
C84 C83 C88 Li4 -73.6(7) . . . . ?
C51 C52 C53 C48 0.0(9) . . . . ?
C51 C52 C53 C54 -178.1(6) . . . . ?
C6 C1 C2 N1 -179.3(5) . . . . ?
C6 C1 C2 C3 0.4(8) . . . . ?
C8 C13 C1 C2 178.1(6) . . . . ?
C8 C13 C1 C6 -0.9(6) . . . . ?
C8 C13 C12 N2 -179.8(5) . . . . ?
C8 C13 C12 C11 0.1(8) . . . . ?
C41 C36 C37 C45 -178.6(5) . . . . ?
C41 C36 C37 C38 2.4(8) . . . . ?
C38 C39 C40 C41 -0.6(12) . . . . ?
C26 C25 C33 C34 -46.8(12) . . . . ?
C26 C25 C33 C35 77.8(11) . . . . ?
C26 C25 C33 C34A -69.6(13) . . . . ?
C26 C25 C33 C35A 56.6(13) . . . . ?
C26 C27 C28 C29 0.7(12) . . . . ?
C33 C25 C26 C27 179.3(6) . . . . ?
C33 C25 C26 Li1 -116.4(7) . . . . ?
C7 C6 C5 C4 176.4(6) . . . . ?
C7 C8 C9 C10 -177.1(6) . . . . ?
C58 C59 C60 C48 -178.3(6) . . . . ?
C58 C59 C60 C55 0.3(8) . . . . ?
C58 C57 C67 C70 -68.7(13) . . . . ?
C58 C57 C67 C69 48.5(16) . . . . ?
C58 C57 C67 C68 -179.4(12) . . . . ?
C58 C57 C67 C68A 160(2) . . . . ?
C58 C57 C67 C69A 74(3) . . . . ?
C58 C57 C67 C70A -60(3) . . . . ?
C37 C36 C41 C42 175.5(5) . . . . ?
C37 C36 C41 C40 -1.8(9) . . . . ?
C37 C38 C39 C40 1.3(11) . . . . ?
C42 C41 C40 C39 -176.5(7) . . . . ?
C88 C83 C84 C92 179.9(6) . . . . ?
C88 C83 C84 C85 2.7(10) . . . . ?
C88 C83 C84 Li4 75.4(7) . . . . ?
C56 C57 C67 C70 111.7(13) . . . . ?
C56 C57 C67 C69 -131.2(15) . . . . ?
C56 C57 C67 C68 1.0(15) . . . . ?
C56 C57 C67 C68A -19(2) . . . . ?
C56 C57 C67 C69A -106(3) . . . . ?
C56 C57 C67 C70A 120(3) . . . . ?
C92 C84 C85 C86 -179.1(7) . . . . ?
C5 C6 C7 C8 -179.3(6) . . . . ?
C5 C6 C7 C18 61.8(9) . . . . ?
C5 C6 C7 C19 -62.0(8) . . . . ?
C5 C4 C14 C16 111.3(12) . . . . ?
C5 C4 C14 C17 -4.9(17) . . . . ?
C5 C4 C14 C15 -133.2(15) . . . . ?
C5 C4 C14 C15A -112(2) . . . . ?
C5 C4 C14 C17A -4(3) . . . . ?
C5 C4 C14 C16A 122(2) . . . . ?
C9 C10 C20 C23 124.8(11) . . . . ?
C9 C10 C20 C21 11.2(13) . . . . ?
C9 C10 C20 C22 -112.2(13) . . . . ?
C9 C10 C20 C23A 164.6(9) . . . . ?
C9 C10 C20 C21A 38.2(11) . . . . ?
C9 C10 C20 C22A -80.6(9) . . . . ?
C9 C8 C7 C6 -179.9(6) . . . . ?
C9 C8 C7 C18 -60.6(8) . . . . ?
C9 C8 C7 C19 63.3(8) . . . . ?
C72 C71 C76 C77 177.4(7) . . . . ?
C72 C71 C76 C75 -2.4(12) . . . . ?
C72 C73 C74 C75 -5.2(16) . . . . ?
C30 C29 C28 C27 -179.4(7) . . . . ?
C20 C10 C9 C8 175.9(5) . . . . ?
C55 C56 C57 C58 1.3(10) . . . . ?
C55 C56 C57 C67 -179.0(6) . . . . ?
C57 C56 C55 C60 -2.6(10) . . . . ?
C57 C56 C55 C54 177.0(6) . . . . ?
C85 C84 C92 C94 -47.6(14) . . . . ?
C85 C84 C92 C93 78.8(14) . . . . ?
C85 C84 C92 C94A -69.9(19) . . . . ?
C85 C84 C92 C93A 58.7(18) . . . . ?
C85 C86 C87 C88 0.1(14) . . . . ?
C73 C72 C80 C82 -40.0(10) . . . . ?
C73 C72 C80 C81 85.2(9) . . . . ?
C73 C74 C75 C76 2.7(17) . . . . ?
C28 C29 C30 C31 65.8(9) . . . . ?
C28 C29 C30 C32 -57.4(8) . . . . ?
C28 C27 C26 C25 -0.4(12) . . . . ?
C28 C27 C26 Li1 -53.5(8) . . . . ?
C66 C54 C55 C60 -122.1(6) . . . . ?
C66 C54 C55 C56 58.3(9) . . . . ?
C14 C4 C5 C6 -178.2(6) . . . . ?
C39 C38 C37 C36 -2.1(9) . . . . ?
C39 C38 C37 C45 178.9(6) . . . . ?
B1 N1 C24 C29 -85.5(7) . . . . ?
B1 N1 C24 C25 91.2(6) . . . . ?
B1 N1 C24 Li1 7.5(7) . . . . ?
B1 N1 C2 C1 -0.5(9) . . . . ?
B1 N1 C2 C3 179.8(6) . . . . ?
B1 N2 C36 C41 -86.0(6) . . . . ?
B1 N2 C36 C37 98.2(6) . . . . ?
B1 N2 C12 C11 -178.9(6) . . . . ?
B1 N2 C12 C13 1.0(9) . . . . ?
B1 O1 Li1 Br1 -155.0(5) . . . . ?
B1 O1 Li1 C24 13.8(8) . . . . ?
B1 O1 Li1 C29 43.9(8) . . . . ?
B1 O1 Li1 C25 -13.3(10) . . . . ?
B1 O1 Li1 C26 -9.5(14) . . . . ?
B1 O1 Li1 Li2 -173.5(8) . . . . ?
B1 O1 Li2 Br1 155.7(7) . . . . ?
B1 O1 Li2 Br2 -100.9(12) . . . . ?
B1 O1 Li2 Li1 171.7(11) . . . . ?
C87 C88 C89 C91 67.3(13) . . . . ?
C87 C88 C89 C90 -59.7(16) . . . . ?
C87 C88 C89 C90A -42(3) . . . . ?
C87 C88 C89 C91A 80(3) . . . . ?
C87 C86 C85 C84 0.4(13) . . . . ?
C65 C54 C55 C60 115.8(6) . . . . ?
C65 C54 C55 C56 -63.9(8) . . . . ?
C80 C72 C73 C74 -178.0(9) . . . . ?
C89 C88 C87 C86 179.3(8) . . . . ?
C40 C41 C42 C43 72.4(9) . . . . ?
C40 C41 C42 C44 -52.1(9) . . . . ?
C76 C71 C72 C73 0.2(11) . . . . ?
C76 C71 C72 C80 -178.2(7) . . . . ?
C46 C45 C37 C36 142.4(6) . . . . ?
C46 C45 C37 C38 -38.7(8) . . . . ?
C105 C104 C103 C102 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C104 C103 C102 C101 0.0 . . . . ?
C103 C102 C101 C106 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C106 C105 C104 C103 0.0 . . . . ?
C100 C99 C98 C97 0.0 . . . . ?
C99 C100 C95 C96 0.0 . . . . ?
C99 C98 C97 C96 0.0 . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C97 C96 C95 C100 0.0 . . . . ?
C95 C100 C99 C98 0.0 . . . . ?
C77 C76 C75 C74 -178.8(9) . . . . ?
B2 N3 C49 C48 -3.2(10) . . . . ?
B2 N3 C49 C50 177.5(6) . . . . ?
B2 N3 C71 C72 97.8(7) . . . . ?
B2 N3 C71 C76 -83.6(8) . . . . ?
B2 N4 C59 C60 -2.1(10) . . . . ?
B2 N4 C59 C58 178.4(6) . . . . ?
B2 N4 C83 C84 93.9(7) . . . . ?
B2 N4 C83 C88 -84.5(8) . . . . ?
B2 N4 C83 Li4 6.8(7) . . . . ?
B2 O2 Li4 Br2 -159.4(6) . . . . ?
B2 O2 Li4 C83 11.4(9) . . . . ?
B2 O2 Li4 C84 -14.8(10) . . . . ?
B2 O2 Li4 C88 41.5(9) . . . . ?
B2 O2 Li4 Li3 -176.9(11) . . . . ?
B2 O2 Li3 Br1 -102.0(16) . . . . ?
B2 O2 Li3 Br2 162.1(9) . . . . ?
B2 O2 Li3 Li4 176.0(14) . . . . ?
C47 C45 C37 C36 -92.4(7) . . . . ?
C47 C45 C37 C38 86.5(7) . . . . ?
C75 C76 C77 C78 66.8(12) . . . . ?
C75 C76 C77 C79 -52.0(12) . . . . ?
C75 C76 C77 C78A 88.2(18) . . . . ?
C75 C76 C77 C79A -27(3) . . . . ?
Li4 O2 B2 N3 170.2(8) . . . . ?
Li4 O2 B2 N4 -11.1(11) . . . . ?
Li4 O2 Li3 Br1 82.0(13) . . . . ?
Li4 O2 Li3 Br2 -13.9(7) . . . . ?
Li4 C83 C84 C92 104.5(7) . . . . ?
Li4 C83 C84 C85 -72.7(7) . . . . ?
Li4 C83 C88 C87 71.4(8) . . . . ?
Li4 C83 C88 C89 -107.0(8) . . . . ?
Li4 C84 C92 C94 -147.7(13) . . . . ?
Li4 C84 C92 C93 -21.2(13) . . . . ?
Li4 C84 C92 C94A -170.0(18) . . . . ?
Li4 C84 C92 C93A -41.4(17) . . . . ?
Li4 C84 C85 C86 -63.5(9) . . . . ?
Li4 C88 C87 C86 59.9(9) . . . . ?
Li4 C88 C89 C91 169.8(11) . . . . ?
Li4 C88 C89 C90 42.8(15) . . . . ?
Li4 C88 C89 C90A 61(3) . . . . ?
Li4 C88 C89 C91A -178(3) . . . . ?
Li1 O1 B1 N1 -13.7(10) . . . . ?
Li1 O1 B1 N2 166.3(7) . . . . ?
Li1 O1 Li2 Br1 -16.0(6) . . . . ?
Li1 O1 Li2 Br2 87.4(11) . . . . ?
Li1 C24 C29 C30 -109.9(6) . . . . ?
Li1 C24 C29 C28 71.0(6) . . . . ?
Li1 C24 C25 C26 -74.7(6) . . . . ?
Li1 C24 C25 C33 105.7(6) . . . . ?
Li1 C29 C30 C31 171.1(6) . . . . ?
Li1 C29 C30 C32 48.0(7) . . . . ?
Li1 C29 C28 C27 57.4(8) . . . . ?
Li1 C25 C26 C27 -64.3(8) . . . . ?
Li1 C25 C33 C34 -148.0(11) . . . . ?
Li1 C25 C33 C35 -23.4(11) . . . . ?
Li1 C25 C33 C34A -170.8(12) . . . . ?
Li1 C25 C33 C35A -44.6(12) . . . . ?
Li2 O1 B1 N1 176.3(8) . . . . ?
Li2 O1 B1 N2 -3.6(12) . . . . ?
Li2 O1 B1 Li1 -170.0(13) . . . . ?
Li2 O1 Li1 Br1 18.5(7) . . . . ?
Li2 O1 Li1 C24 -172.7(5) . . . . ?
Li2 O1 Li1 C29 -142.6(5) . . . . ?
Li2 O1 Li1 C25 160.3(6) . . . . ?
Li2 O1 Li1 C26 164.1(9) . . . . ?
Li2 O1 Li1 B1 173.5(8) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C109 C108 C107 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C111 C112 C107 C108 0.0 . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
Li3 O2 B2 N3 -4.8(16) . . . . ?
Li3 O2 B2 N4 173.8(12) . . . . ?
Li3 O2 B2 Li4 -175.1(17) . . . . ?
Li3 O2 Li4 Br2 17.5(9) . . . . ?
Li3 O2 Li4 C83 -171.7(8) . . . . ?
Li3 O2 Li4 C84 162.1(8) . . . . ?
Li3 O2 Li4 C88 -141.6(8) . . . . ?
Li3 O2 Li4 B2 176.9(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8302(16)
2 0.1698(16)