# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20220613_zh_ny_ljf_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2184815'
loop_
_audit_author_name
_audit_author_address
A-one-fifty
;NJUPT
China
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H39 B10 Br'
_chemical_formula_sum            'C29 H39 B10 Br'
_chemical_formula_weight         575.61
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0497(3)
_cell_length_b                   14.9599(3)
_cell_length_c                   17.2358(4)
_cell_angle_alpha                78.2880(10)
_cell_angle_beta                 68.0520(10)
_cell_angle_gamma                87.5960(10)
_cell_volume                     3053.83(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    151.00
_cell_measurement_theta_max      68.297
_cell_measurement_theta_min      2.822
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.4672
_exptl_absorpt_correction_T_min  0.3584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.7671.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            107453
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.380
_diffrn_reflns_theta_min         2.822
_diffrn_ambient_temperature      151.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10561
_reflns_number_total             11193
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         11193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+1.6072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C10(H10), C11(H11), C13(H13), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C35(H35), C38(H38), C40(H40),
  C41(H41), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C47(H47A,H47B,H47C), C51(H51A,H51B,
 H51C)
2.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2A), B3(H3A), B4(H4), B5(H5), B6(H6A), B7(H7), B8(H8), B9(H9),
 B10(H10A), B11(H11A), B12(H12), B13(H13A), B14(H14), B15(H15), B16(H16),
 B17(H17), B18(H18), B19(H19), B20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.24686(2) 0.34201(2) 0.89677(2) 0.03627(6) Uani 1 1 d . . . . .
C1 C 0.38058(12) 0.38713(10) 0.89701(10) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.40477(13) 0.35914(10) 0.96988(10) 0.0260(3) Uani 1 1 d . . . . .
H2 H 0.354098 0.320380 1.018879 0.031 Uiso 1 1 calc R U . . .
C3 C 0.50381(13) 0.38849(10) 0.97020(9) 0.0257(3) Uani 1 1 d . . . . .
H3 H 0.522361 0.369612 1.019215 0.031 Uiso 1 1 calc R U . . .
C4 C 0.57570(12) 0.44590(10) 0.89789(9) 0.0214(3) Uani 1 1 d . . . . .
C5 C 0.54920(12) 0.47449(10) 0.82536(9) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.45072(13) 0.44514(10) 0.82412(10) 0.0254(3) Uani 1 1 d . . . . .
H6 H 0.431758 0.463940 0.775292 0.030 Uiso 1 1 calc R U . . .
C7 C 0.64205(12) 0.53542(10) 0.75450(9) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.72609(12) 0.53559(10) 0.79692(9) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.68500(12) 0.48449(10) 0.88051(9) 0.0214(3) Uani 1 1 d . . . . .
C10 C 0.74770(13) 0.47604(10) 0.93125(9) 0.0241(3) Uani 1 1 d . . . . .
H10 H 0.719288 0.442346 0.988387 0.029 Uiso 1 1 calc R U . . .
C11 C 0.85211(13) 0.51750(10) 0.89716(9) 0.0242(3) Uani 1 1 d . . . . .
H11 H 0.895251 0.512476 0.931572 0.029 Uiso 1 1 calc R U . . .
C12 C 0.89544(12) 0.56674(10) 0.81291(9) 0.0222(3) Uani 1 1 d . . . . .
C13 C 0.83100(12) 0.57594(10) 0.76262(9) 0.0227(3) Uani 1 1 d . . . . .
H13 H 0.859207 0.609622 0.705476 0.027 Uiso 1 1 calc R U . . .
C14 C 0.68915(13) 0.49466(11) 0.67336(9) 0.0253(3) Uani 1 1 d . . . . .
H14A H 0.631967 0.497127 0.648171 0.030 Uiso 1 1 calc R U . . .
H14B H 0.752939 0.533964 0.631410 0.030 Uiso 1 1 calc R U . . .
C15 C 0.72659(14) 0.39668(11) 0.68586(10) 0.0307(3) Uani 1 1 d . . . . .
H15A H 0.781039 0.392587 0.713779 0.037 Uiso 1 1 calc R U . . .
H15B H 0.662174 0.355897 0.724267 0.037 Uiso 1 1 calc R U . . .
C16 C 0.77847(15) 0.36411(12) 0.60188(11) 0.0360(4) Uani 1 1 d . . . . .
H16A H 0.792594 0.298220 0.614293 0.043 Uiso 1 1 calc R U . . .
H16B H 0.725138 0.371360 0.572788 0.043 Uiso 1 1 calc R U . . .
C17 C 0.88562(16) 0.41490(14) 0.54208(13) 0.0458(5) Uani 1 1 d . . . . .
H17A H 0.918377 0.386651 0.492109 0.069 Uiso 1 1 calc R U . . .
H17B H 0.937031 0.412102 0.571804 0.069 Uiso 1 1 calc R U . . .
H17C H 0.870848 0.478836 0.523574 0.069 Uiso 1 1 calc R U . . .
C18 C 0.60332(13) 0.63239(10) 0.72956(9) 0.0248(3) Uani 1 1 d . . . . .
H18A H 0.668513 0.670258 0.687775 0.030 Uiso 1 1 calc R U . . .
H18B H 0.551870 0.627871 0.700309 0.030 Uiso 1 1 calc R U . . .
C19 C 0.54643(13) 0.68204(10) 0.80232(9) 0.0271(3) Uani 1 1 d . . . . .
H19A H 0.597595 0.688003 0.831468 0.033 Uiso 1 1 calc R U . . .
H19B H 0.480717 0.645014 0.844411 0.033 Uiso 1 1 calc R U . . .
C20 C 0.51041(15) 0.77673(11) 0.77230(11) 0.0327(4) Uani 1 1 d . . . . .
H20A H 0.576959 0.817125 0.738842 0.039 Uiso 1 1 calc R U . . .
H20B H 0.471026 0.772160 0.733981 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4359(2) 0.81954(14) 0.84496(14) 0.0545(5) Uani 1 1 d . . . . .
H21A H 0.413172 0.878972 0.821792 0.082 Uiso 1 1 calc R U . . .
H21B H 0.475962 0.827893 0.881208 0.082 Uiso 1 1 calc R U . . .
H21C H 0.370333 0.779486 0.878957 0.082 Uiso 1 1 calc R U . . .
C22 C 1.01279(12) 0.60340(10) 0.77662(9) 0.0233(3) Uani 1 1 d . . . . .
C23 C 1.03913(13) 0.71896(10) 0.76310(10) 0.0255(3) Uani 1 1 d . . . . .
C24 C 0.94246(13) 0.77996(10) 0.78513(11) 0.0298(3) Uani 1 1 d . . . . .
C25 C 0.89274(17) 0.79601(12) 0.86746(12) 0.0441(4) Uani 1 1 d . . . . .
H25 H 0.920415 0.768647 0.910121 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8032(2) 0.85157(14) 0.88759(16) 0.0604(6) Uani 1 1 d . . . . .
H26 H 0.769829 0.862247 0.944043 0.072 Uiso 1 1 calc R U . . .
C27 C 0.76217(18) 0.89147(14) 0.82674(18) 0.0616(7) Uani 1 1 d . . . . .
H27 H 0.699222 0.928108 0.841452 0.074 Uiso 1 1 calc R U . . .
C28 C 0.8126(2) 0.87820(14) 0.74416(18) 0.0592(6) Uani 1 1 d . . . . .
H28 H 0.785171 0.906872 0.701706 0.071 Uiso 1 1 calc R U . . .
C29 C 0.90317(17) 0.82314(13) 0.72276(14) 0.0446(4) Uani 1 1 d . . . . .
H29 H 0.938322 0.814937 0.665603 0.054 Uiso 1 1 calc R U . . .
B1 B 1.11479(15) 0.55952(13) 0.69907(12) 0.0306(4) Uani 1 1 d . . . . .
H1 H 1.100835 0.501519 0.671619 0.037 Uiso 1 1 calc R U . . .
B2 B 1.11183(15) 0.54272(14) 0.80487(13) 0.0314(4) Uani 1 1 d . . . . .
H2A H 1.095784 0.473323 0.847457 0.038 Uiso 1 1 calc R U . . .
B3 B 1.06055(15) 0.64280(13) 0.84528(11) 0.0283(4) Uani 1 1 d . . . . .
H3A H 1.009192 0.639804 0.914396 0.034 Uiso 1 1 calc R U . . .
B4 B 1.15528(16) 0.73570(14) 0.78278(12) 0.0331(4) Uani 1 1 d . . . . .
H4 H 1.168092 0.793707 0.810702 0.040 Uiso 1 1 calc R U . . .
B5 B 1.15770(15) 0.75273(14) 0.67673(12) 0.0319(4) Uani 1 1 d . . . . .
H5 H 1.171844 0.822226 0.634426 0.038 Uiso 1 1 calc R U . . .
B6 B 1.06561(14) 0.66985(12) 0.67524(11) 0.0263(3) Uani 1 1 d . . . . .
H6A H 1.017321 0.684706 0.632611 0.032 Uiso 1 1 calc R U . . .
B7 B 1.23863(16) 0.57401(16) 0.71670(14) 0.0382(4) Uani 1 1 d . . . . .
H7 H 1.307593 0.525457 0.700697 0.046 Uiso 1 1 calc R U . . .
B8 B 1.20431(16) 0.62497(15) 0.80792(13) 0.0366(4) Uani 1 1 d . . . . .
H8 H 1.249996 0.609857 0.852408 0.044 Uiso 1 1 calc R U . . .
B9 B 1.26514(16) 0.69299(16) 0.70261(13) 0.0380(5) Uani 1 1 d . . . . .
H9 H 1.351498 0.722803 0.677116 0.046 Uiso 1 1 calc R U . . .
B10 B 1.20879(15) 0.65280(15) 0.63595(12) 0.0343(4) Uani 1 1 d . . . . .
H10A H 1.257575 0.656294 0.566322 0.041 Uiso 1 1 calc R U . . .
Br2 Br 1.85918(2) 0.01287(2) 0.49404(2) 0.04406(7) Uani 1 1 d . . . . .
C30 C 1.70266(13) 0.01656(11) 0.54710(11) 0.0311(3) Uani 1 1 d . . . . .
C31 C 1.63863(14) -0.05443(11) 0.54559(10) 0.0316(3) Uani 1 1 d . . . . .
H31 H 1.672467 -0.102635 0.517633 0.038 Uiso 1 1 calc R U . . .
C32 C 1.52476(14) -0.05397(10) 0.58541(10) 0.0289(3) Uani 1 1 d . . . . .
H32 H 1.479516 -0.101784 0.584880 0.035 Uiso 1 1 calc R U . . .
C33 C 1.47721(13) 0.01740(10) 0.62628(9) 0.0247(3) Uani 1 1 d . . . . .
C34 C 1.54344(13) 0.08847(10) 0.62657(10) 0.0256(3) Uani 1 1 d . . . . .
C35 C 1.65733(13) 0.08897(11) 0.58655(11) 0.0300(3) Uani 1 1 d . . . . .
H35 H 1.702869 0.137142 0.586075 0.036 Uiso 1 1 calc R U . . .
C36 C 1.47354(12) 0.15726(10) 0.67655(10) 0.0245(3) Uani 1 1 d . . . . .
C37 C 1.35790(13) 0.11503(10) 0.70452(9) 0.0234(3) Uani 1 1 d . . . . .
C38 C 1.25820(13) 0.14747(10) 0.75155(9) 0.0239(3) Uani 1 1 d . . . . .
H38 H 1.256516 0.201446 0.772975 0.029 Uiso 1 1 calc R U . . .
C39 C 1.15949(12) 0.10047(10) 0.76755(9) 0.0237(3) Uani 1 1 d . . . . .
C40 C 1.16409(13) 0.01962(11) 0.73719(10) 0.0290(3) Uani 1 1 d . . . . .
H40 H 1.097384 -0.013001 0.748704 0.035 Uiso 1 1 calc R U . . .
C41 C 1.26418(14) -0.01344(10) 0.69074(10) 0.0296(3) Uani 1 1 d . . . . .
H41 H 1.266235 -0.068397 0.670689 0.036 Uiso 1 1 calc R U . . .
C42 C 1.36158(13) 0.03456(10) 0.67374(9) 0.0240(3) Uani 1 1 d . . . . .
C43 C 1.05108(12) 0.13568(10) 0.81881(9) 0.0237(3) Uani 1 1 d . . . . .
C44 C 1.50494(13) 0.16372(10) 0.75327(10) 0.0274(3) Uani 1 1 d . . . . .
H44A H 1.583120 0.185530 0.731446 0.033 Uiso 1 1 calc R U . . .
H44B H 1.459035 0.209924 0.783091 0.033 Uiso 1 1 calc R U . . .
C45 C 1.49035(16) 0.07383(12) 0.81798(11) 0.0356(4) Uani 1 1 d . . . . .
H45A H 1.410394 0.059784 0.850444 0.043 Uiso 1 1 calc R U . . .
H45B H 1.520752 0.024062 0.786729 0.043 Uiso 1 1 calc R U . . .
C46 C 1.54673(16) 0.07578(13) 0.88054(11) 0.0380(4) Uani 1 1 d . . . . .
H46A H 1.531333 0.016351 0.921293 0.046 Uiso 1 1 calc R U . . .
H46B H 1.627617 0.082253 0.848411 0.046 Uiso 1 1 calc R U . . .
C47 C 1.5125(2) 0.15001(16) 0.93005(14) 0.0556(5) Uani 1 1 d . . . . .
H47A H 1.534299 0.209434 0.890924 0.083 Uiso 1 1 calc R U . . .
H47B H 1.548663 0.143346 0.971456 0.083 Uiso 1 1 calc R U . . .
H47C H 1.432111 0.146080 0.960343 0.083 Uiso 1 1 calc R U . . .
C48 C 1.48447(13) 0.25364(10) 0.62028(10) 0.0258(3) Uani 1 1 d . . . . .
H48A H 1.438395 0.295146 0.656385 0.031 Uiso 1 1 calc R U . . .
H48B H 1.562298 0.276116 0.599296 0.031 Uiso 1 1 calc R U . . .
C49 C 1.45100(14) 0.25952(11) 0.54376(10) 0.0300(3) Uani 1 1 d . . . . .
H49A H 1.374045 0.235116 0.564183 0.036 Uiso 1 1 calc R U . . .
H49B H 1.499171 0.220349 0.506007 0.036 Uiso 1 1 calc R U . . .
C50 C 1.45869(14) 0.35663(11) 0.49175(10) 0.0322(3) Uani 1 1 d . . . . .
H50A H 1.536974 0.378726 0.466707 0.039 Uiso 1 1 calc R U . . .
H50B H 1.434489 0.354974 0.444026 0.039 Uiso 1 1 calc R U . . .
C51 C 1.38945(14) 0.42428(11) 0.54340(11) 0.0342(4) Uani 1 1 d . . . . .
H51A H 1.385742 0.480977 0.504550 0.051 Uiso 1 1 calc R U . . .
H51B H 1.423447 0.437435 0.582034 0.051 Uiso 1 1 calc R U . . .
H51C H 1.314621 0.397931 0.576837 0.051 Uiso 1 1 calc R U . . .
C52 C 0.97969(12) 0.20705(10) 0.76579(9) 0.0239(3) Uani 1 1 d . . . . .
C53 C 1.02647(13) 0.22586(10) 0.66965(10) 0.0250(3) Uani 1 1 d . . . . .
C54 C 1.11742(15) 0.28452(13) 0.62240(11) 0.0375(4) Uani 1 1 d . . . . .
H54 H 1.150642 0.315065 0.650806 0.045 Uiso 1 1 calc R U . . .
C55 C 1.16054(15) 0.29908(15) 0.53370(12) 0.0442(5) Uani 1 1 d . . . . .
H55 H 1.224183 0.338202 0.502043 0.053 Uiso 1 1 calc R U . . .
C56 C 1.11175(15) 0.25726(13) 0.49138(11) 0.0377(4) Uani 1 1 d . . . . .
H56 H 1.141329 0.267462 0.430767 0.045 Uiso 1 1 calc R U . . .
C57 C 1.01958(16) 0.20044(12) 0.53779(11) 0.0357(4) Uani 1 1 d . . . . .
H57 H 0.984628 0.172330 0.508948 0.043 Uiso 1 1 calc R U . . .
C58 C 0.97764(14) 0.18410(11) 0.62609(10) 0.0308(3) Uani 1 1 d . . . . .
H58 H 0.914848 0.143956 0.657381 0.037 Uiso 1 1 calc R U . . .
B11 B 1.04674(15) 0.25151(12) 0.81974(11) 0.0253(3) Uani 1 1 d . . . . .
H11A H 1.121157 0.299086 0.786577 0.030 Uiso 1 1 calc R U . . .
B12 B 1.03179(15) 0.16735(12) 0.91294(11) 0.0279(4) Uani 1 1 d . . . . .
H12 H 1.095570 0.159837 0.942629 0.033 Uiso 1 1 calc R U . . .
B13 B 0.95899(15) 0.07067(12) 0.91026(11) 0.0282(4) Uani 1 1 d . . . . .
H13A H 0.974292 -0.000694 0.937989 0.034 Uiso 1 1 calc R U . . .
B14 B 0.92999(14) 0.09661(12) 0.81568(11) 0.0259(3) Uani 1 1 d . . . . .
H14 H 0.927578 0.042529 0.779926 0.031 Uiso 1 1 calc R U . . .
B15 B 0.91382(15) 0.28710(12) 0.82433(12) 0.0280(4) Uani 1 1 d . . . . .
H15 H 0.899603 0.358338 0.795511 0.034 Uiso 1 1 calc R U . . .
B16 B 0.94399(16) 0.26204(13) 0.91895(12) 0.0305(4) Uani 1 1 d . . . . .
H16 H 0.949405 0.316926 0.952970 0.037 Uiso 1 1 calc R U . . .
B17 B 0.88812(16) 0.14987(14) 0.97539(12) 0.0321(4) Uani 1 1 d . . . . .
H17 H 0.855998 0.130871 1.046820 0.039 Uiso 1 1 calc R U . . .
B18 B 0.82519(15) 0.10534(13) 0.91463(12) 0.0305(4) Uani 1 1 d . . . . .
H18 H 0.751641 0.056666 0.945709 0.037 Uiso 1 1 calc R U . . .
B19 B 0.84090(15) 0.19057(12) 0.82181(11) 0.0278(4) Uani 1 1 d . . . . .
H19 H 0.778126 0.198171 0.791161 0.033 Uiso 1 1 calc R U . . .
B20 B 0.81513(16) 0.22368(14) 0.92069(12) 0.0324(4) Uani 1 1 d . . . . .
H20 H 0.734922 0.253069 0.956121 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.8990(15) . ?
C1 C2 1.387(2) . ?
C1 C6 1.390(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(2) . ?
C4 C5 1.400(2) . ?
C4 C9 1.462(2) . ?
C5 C6 1.384(2) . ?
C5 C7 1.525(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.5291(19) . ?
C7 C14 1.542(2) . ?
C7 C18 1.547(2) . ?
C8 C9 1.399(2) . ?
C8 C13 1.381(2) . ?
C9 C10 1.390(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(2) . ?
C12 C13 1.401(2) . ?
C12 C22 1.501(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.512(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.728(2) . ?
C22 B1 1.715(2) . ?
C22 B2 1.710(2) . ?
C22 B3 1.733(2) . ?
C22 B6 1.723(2) . ?
C23 C24 1.501(2) . ?
C23 B3 1.731(2) . ?
C23 B4 1.711(2) . ?
C23 B5 1.704(2) . ?
C23 B6 1.730(2) . ?
C24 C25 1.389(2) . ?
C24 C29 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(3) . ?
C29 H29 0.9500 . ?
B1 H1 1.1200 . ?
B1 B2 1.775(3) . ?
B1 B6 1.771(3) . ?
B1 B7 1.782(3) . ?
B1 B10 1.779(3) . ?
B2 H2A 1.1200 . ?
B2 B3 1.779(3) . ?
B2 B7 1.778(3) . ?
B2 B8 1.781(3) . ?
B3 H3A 1.1200 . ?
B3 B4 1.778(3) . ?
B3 B8 1.769(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.782(3) . ?
B4 B8 1.780(3) . ?
B4 B9 1.782(3) . ?
B5 H5 1.1200 . ?
B5 B6 1.773(2) . ?
B5 B9 1.779(3) . ?
B5 B10 1.779(3) . ?
B6 H6A 1.1200 . ?
B6 B10 1.761(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.785(3) . ?
B7 B9 1.778(3) . ?
B7 B10 1.783(3) . ?
B8 H8 1.1200 . ?
B8 B9 1.789(3) . ?
B9 H9 1.1200 . ?
B9 B10 1.781(3) . ?
B10 H10A 1.1200 . ?
Br2 C30 1.9042(16) . ?
C30 C31 1.389(2) . ?
C30 C35 1.389(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(2) . ?
C33 C34 1.400(2) . ?
C33 C42 1.464(2) . ?
C34 C35 1.385(2) . ?
C34 C36 1.525(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.524(2) . ?
C36 C44 1.545(2) . ?
C36 C48 1.545(2) . ?
C37 C38 1.380(2) . ?
C37 C42 1.403(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(2) . ?
C39 C40 1.403(2) . ?
C39 C43 1.501(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(2) . ?
C43 C52 1.732(2) . ?
C43 B11 1.734(2) . ?
C43 B12 1.708(2) . ?
C43 B13 1.713(2) . ?
C43 B14 1.731(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.530(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.521(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.490(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.522(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.530(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.523(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.505(2) . ?
C52 B11 1.727(2) . ?
C52 B14 1.728(2) . ?
C52 B15 1.717(2) . ?
C52 B19 1.705(2) . ?
C53 C54 1.384(2) . ?
C53 C58 1.393(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(2) . ?
C58 H58 0.9500 . ?
B11 H11A 1.1200 . ?
B11 B12 1.780(2) . ?
B11 B15 1.771(2) . ?
B11 B16 1.768(3) . ?
B12 H12 1.1200 . ?
B12 B13 1.781(3) . ?
B12 B16 1.779(3) . ?
B12 B17 1.778(3) . ?
B13 H13A 1.1200 . ?
B13 B14 1.773(2) . ?
B13 B17 1.786(3) . ?
B13 B18 1.779(3) . ?
B14 H14 1.1200 . ?
B14 B18 1.769(3) . ?
B14 B19 1.780(3) . ?
B15 H15 1.1200 . ?
B15 B16 1.782(3) . ?
B15 B19 1.779(3) . ?
B15 B20 1.784(3) . ?
B16 H16 1.1200 . ?
B16 B17 1.790(3) . ?
B16 B20 1.787(3) . ?
B17 H17 1.1200 . ?
B17 B18 1.785(3) . ?
B17 B20 1.782(3) . ?
B18 H18 1.1200 . ?
B18 B19 1.782(3) . ?
B18 B20 1.791(3) . ?
B19 H19 1.1200 . ?
B19 B20 1.778(3) . ?
B20 H20 1.1200 . ?

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
C2 C1 Br1 118.15(11) . . ?
C2 C1 C6 122.89(14) . . ?
C6 C1 Br1 118.95(11) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.06(14) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.13(14) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 121.02(14) . . ?
C3 C4 C9 130.30(13) . . ?
C5 C4 C9 108.67(12) . . ?
C4 C5 C7 110.88(12) . . ?
C6 C5 C4 120.36(13) . . ?
C6 C5 C7 128.74(13) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 C1 117.54(13) . . ?
C5 C6 H6 121.2 . . ?
C5 C7 C8 101.01(11) . . ?
C5 C7 C14 111.67(12) . . ?
C5 C7 C18 112.07(12) . . ?
C8 C7 C14 111.77(12) . . ?
C8 C7 C18 112.30(12) . . ?
C14 C7 C18 108.00(11) . . ?
C9 C8 C7 110.79(12) . . ?
C13 C8 C7 128.68(13) . . ?
C13 C8 C9 120.51(13) . . ?
C8 C9 C4 108.62(12) . . ?
C10 C9 C4 130.86(13) . . ?
C10 C9 C8 120.50(13) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.86(13) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.24(13) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 119.47(13) . . ?
C11 C12 C22 119.06(13) . . ?
C13 C12 C22 121.35(13) . . ?
C8 C13 C12 119.38(13) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C7 C14 H14A 108.3 . . ?
C7 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C7 115.88(12) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.31(13) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.63(15) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 108.2 . . ?
C7 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C7 116.23(12) . . ?
C19 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 112.83(12) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 113.16(14) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
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 . . ?
C12 C22 C23 119.57(12) . . ?
C12 C22 B1 121.92(12) . . ?
C12 C22 B2 120.29(13) . . ?
C12 C22 B3 116.95(12) . . ?
C12 C22 B6 119.96(12) . . ?
C23 C22 B3 60.03(9) . . ?
B1 C22 C23 109.80(12) . . ?
B1 C22 B3 113.05(12) . . ?
B1 C22 B6 62.02(10) . . ?
B2 C22 C23 109.66(11) . . ?
B2 C22 B1 62.44(10) . . ?
B2 C22 B3 62.23(10) . . ?
B2 C22 B6 112.62(12) . . ?
B6 C22 C23 60.15(9) . . ?
B6 C22 B3 111.25(12) . . ?
C22 C23 B3 60.10(9) . . ?
C22 C23 B6 59.77(9) . . ?
C24 C23 C22 118.19(12) . . ?
C24 C23 B3 118.43(13) . . ?
C24 C23 B4 122.31(13) . . ?
C24 C23 B5 121.56(13) . . ?
C24 C23 B6 117.60(13) . . ?
B4 C23 C22 109.92(12) . . ?
B4 C23 B3 62.20(10) . . ?
B4 C23 B6 113.06(12) . . ?
B5 C23 C22 109.83(12) . . ?
B5 C23 B3 113.29(13) . . ?
B5 C23 B4 62.91(10) . . ?
B5 C23 B6 62.17(10) . . ?
B6 C23 B3 110.99(12) . . ?
C25 C24 C23 120.51(16) . . ?
C25 C24 C29 119.02(17) . . ?
C29 C24 C23 120.44(15) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 119.9(2) . . ?
C28 C29 H29 120.0 . . ?
C22 B1 H1 123.9 . . ?
C22 B1 B2 58.64(10) . . ?
C22 B1 B6 59.20(9) . . ?
C22 B1 B7 105.47(13) . . ?
C22 B1 B10 105.73(13) . . ?
B2 B1 H1 121.8 . . ?
B2 B1 B7 60.00(11) . . ?
B2 B1 B10 107.95(13) . . ?
B6 B1 H1 122.1 . . ?
B6 B1 B2 107.29(13) . . ?
B6 B1 B7 107.25(14) . . ?
B6 B1 B10 59.45(11) . . ?
B7 B1 H1 122.3 . . ?
B10 B1 H1 122.1 . . ?
B10 B1 B7 60.10(11) . . ?
C22 B2 B1 58.93(10) . . ?
C22 B2 H2A 123.6 . . ?
C22 B2 B3 59.50(9) . . ?
C22 B2 B7 105.83(13) . . ?
C22 B2 B8 106.13(13) . . ?
B1 B2 H2A 121.4 . . ?
B1 B2 B3 108.01(13) . . ?
B1 B2 B7 60.18(11) . . ?
B1 B2 B8 108.44(14) . . ?
B3 B2 H2A 121.8 . . ?
B3 B2 B8 59.60(11) . . ?
B7 B2 H2A 122.2 . . ?
B7 B2 B3 107.64(14) . . ?
B7 B2 B8 60.19(11) . . ?
B8 B2 H2A 122.0 . . ?
C22 B3 B2 58.26(9) . . ?
C22 B3 H3A 123.1 . . ?
C22 B3 B4 106.65(12) . . ?
C22 B3 B8 105.68(13) . . ?
C23 B3 C22 59.87(9) . . ?
C23 B3 B2 106.39(12) . . ?
C23 B3 H3A 123.3 . . ?
C23 B3 B4 58.33(10) . . ?
C23 B3 B8 105.56(13) . . ?
B2 B3 H3A 121.9 . . ?
B4 B3 B2 108.47(13) . . ?
B4 B3 H3A 121.8 . . ?
B8 B3 B2 60.25(11) . . ?
B8 B3 H3A 122.7 . . ?
B8 B3 B4 60.24(11) . . ?
C23 B4 B3 59.46(10) . . ?
C23 B4 H4 123.9 . . ?
C23 B4 B5 58.36(9) . . ?
C23 B4 B8 105.98(13) . . ?
C23 B4 B9 105.28(12) . . ?
B3 B4 H4 121.8 . . ?
B3 B4 B5 107.42(12) . . ?
B3 B4 B8 59.64(11) . . ?
B3 B4 B9 107.59(14) . . ?
B5 B4 H4 121.9 . . ?
B8 B4 H4 121.9 . . ?
B8 B4 B5 108.08(14) . . ?
B8 B4 B9 60.31(12) . . ?
B9 B4 H4 122.3 . . ?
B9 B4 B5 59.89(11) . . ?
C23 B5 B4 58.72(10) . . ?
C23 B5 H5 123.5 . . ?
C23 B5 B6 59.62(9) . . ?
C23 B5 B9 105.68(13) . . ?
C23 B5 B10 106.12(13) . . ?
B4 B5 H5 121.7 . . ?
B6 B5 B4 107.66(13) . . ?
B6 B5 H5 121.9 . . ?
B6 B5 B9 107.30(14) . . ?
B6 B5 B10 59.42(10) . . ?
B9 B5 B4 60.04(11) . . ?
B9 B5 H5 122.4 . . ?
B9 B5 B10 60.06(11) . . ?
B10 B5 B4 108.09(14) . . ?
B10 B5 H5 122.1 . . ?
C22 B6 C23 60.08(9) . . ?
C22 B6 B1 58.78(10) . . ?
C22 B6 B5 106.92(12) . . ?
C22 B6 H6A 122.8 . . ?
C22 B6 B10 106.22(13) . . ?
C23 B6 B1 107.17(12) . . ?
C23 B6 B5 58.21(9) . . ?
C23 B6 H6A 123.1 . . ?
C23 B6 B10 105.85(12) . . ?
B1 B6 B5 109.12(13) . . ?
B1 B6 H6A 121.3 . . ?
B5 B6 H6A 121.7 . . ?
B10 B6 B1 60.49(11) . . ?
B10 B6 B5 60.48(11) . . ?
B10 B6 H6A 122.5 . . ?
B1 B7 H7 121.8 . . ?
B1 B7 B8 107.99(13) . . ?
B1 B7 B10 59.88(11) . . ?
B2 B7 B1 59.83(11) . . ?
B2 B7 H7 121.9 . . ?
B2 B7 B8 59.97(11) . . ?
B2 B7 B10 107.64(13) . . ?
B8 B7 H7 121.6 . . ?
B9 B7 B1 108.15(14) . . ?
B9 B7 B2 108.18(14) . . ?
B9 B7 H7 121.5 . . ?
B9 B7 B8 60.29(12) . . ?
B9 B7 B10 60.02(12) . . ?
B10 B7 H7 121.9 . . ?
B10 B7 B8 108.03(15) . . ?
B2 B8 B7 59.84(11) . . ?
B2 B8 H8 121.7 . . ?
B2 B8 B9 107.56(13) . . ?
B3 B8 B2 60.15(10) . . ?
B3 B8 B4 60.13(11) . . ?
B3 B8 B7 107.80(13) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 107.64(14) . . ?
B4 B8 B2 108.30(13) . . ?
B4 B8 B7 107.87(14) . . ?
B4 B8 H8 121.5 . . ?
B4 B8 B9 59.89(12) . . ?
B7 B8 H8 122.0 . . ?
B7 B8 B9 59.66(12) . . ?
B9 B8 H8 122.1 . . ?
B4 B9 B8 59.80(11) . . ?
B4 B9 H9 121.7 . . ?
B5 B9 B4 60.07(11) . . ?
B5 B9 B8 107.81(13) . . ?
B5 B9 H9 121.7 . . ?
B5 B9 B10 59.99(11) . . ?
B7 B9 B4 108.11(14) . . ?
B7 B9 B5 108.18(13) . . ?
B7 B9 B8 60.05(12) . . ?
B7 B9 H9 121.5 . . ?
B7 B9 B10 60.14(12) . . ?
B8 B9 H9 121.9 . . ?
B10 B9 B4 108.05(13) . . ?
B10 B9 B8 107.93(14) . . ?
B10 B9 H9 121.7 . . ?
B1 B10 B5 108.48(13) . . ?
B1 B10 B7 60.02(11) . . ?
B1 B10 B9 108.12(14) . . ?
B1 B10 H10A 121.4 . . ?
B5 B10 B7 107.92(13) . . ?
B5 B10 B9 59.95(11) . . ?
B5 B10 H10A 121.5 . . ?
B6 B10 B1 60.06(10) . . ?
B6 B10 B5 60.11(10) . . ?
B6 B10 B7 107.67(13) . . ?
B6 B10 B9 107.75(13) . . ?
B6 B10 H10A 121.9 . . ?
B7 B10 H10A 121.9 . . ?
B9 B10 B7 59.85(12) . . ?
B9 B10 H10A 121.8 . . ?
C31 C30 Br2 118.21(12) . . ?
C31 C30 C35 122.77(15) . . ?
C35 C30 Br2 119.02(12) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.07(15) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.32(15) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 120.57(15) . . ?
C32 C33 C42 131.02(14) . . ?
C34 C33 C42 108.40(13) . . ?
C33 C34 C36 111.14(13) . . ?
C35 C34 C33 120.59(14) . . ?
C35 C34 C36 128.25(14) . . ?
C30 C35 H35 121.2 . . ?
C34 C35 C30 117.67(15) . . ?
C34 C35 H35 121.2 . . ?
C34 C36 C44 111.22(12) . . ?
C34 C36 C48 112.33(12) . . ?
C37 C36 C34 100.94(12) . . ?
C37 C36 C44 112.25(12) . . ?
C37 C36 C48 111.19(12) . . ?
C48 C36 C44 108.81(12) . . ?
C38 C37 C36 128.32(13) . . ?
C38 C37 C42 120.68(14) . . ?
C42 C37 C36 110.98(13) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.71(13) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C40 119.17(14) . . ?
C38 C39 C43 119.69(13) . . ?
C40 C39 C43 121.12(13) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.13(14) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.32(14) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C33 108.53(13) . . ?
C41 C42 C33 131.49(14) . . ?
C41 C42 C37 119.98(14) . . ?
C39 C43 C52 118.96(12) . . ?
C39 C43 B11 117.17(12) . . ?
C39 C43 B12 121.08(12) . . ?
C39 C43 B13 122.35(12) . . ?
C39 C43 B14 119.42(12) . . ?
C52 C43 B11 59.74(9) . . ?
B12 C43 C52 109.50(12) . . ?
B12 C43 B11 62.27(10) . . ?
B12 C43 B13 62.75(10) . . ?
B12 C43 B14 112.74(12) . . ?
B13 C43 C52 109.52(11) . . ?
B13 C43 B11 113.11(12) . . ?
B13 C43 B14 61.97(10) . . ?
B14 C43 C52 59.87(9) . . ?
B14 C43 B11 110.81(12) . . ?
C36 C44 H44A 108.6 . . ?
C36 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 C36 114.50(12) . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 C44 113.38(14) . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C45 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 C45 115.10(16) . . ?
C47 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C36 C48 H48A 108.5 . . ?
C36 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 C36 115.22(12) . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C48 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
C48 C49 C50 113.58(13) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C49 113.93(14) . . ?
C51 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C43 117.88(12) . . ?
C53 C52 B11 119.82(12) . . ?
C53 C52 B14 115.82(12) . . ?
C53 C52 B15 123.38(12) . . ?
C53 C52 B19 121.02(12) . . ?
B11 C52 C43 60.20(9) . . ?
B11 C52 B14 111.33(11) . . ?
B14 C52 C43 60.02(9) . . ?
B15 C52 C43 109.87(11) . . ?
B15 C52 B11 61.90(10) . . ?
B15 C52 B14 113.37(12) . . ?
B19 C52 C43 109.95(11) . . ?
B19 C52 B11 112.79(12) . . ?
B19 C52 B14 62.48(10) . . ?
B19 C52 B15 62.65(10) . . ?
C54 C53 C52 121.69(14) . . ?
C54 C53 C58 118.38(15) . . ?
C58 C53 C52 119.92(14) . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.52(16) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.54(17) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.36(16) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.42(16) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.74(15) . . ?
C57 C58 H58 119.6 . . ?
C43 B11 H11A 123.0 . . ?
C43 B11 B12 58.13(9) . . ?
C43 B11 B15 107.28(12) . . ?
C43 B11 B16 105.83(12) . . ?
C52 B11 C43 60.06(9) . . ?
C52 B11 H11A 123.0 . . ?
C52 B11 B12 106.46(12) . . ?
C52 B11 B15 58.78(9) . . ?
C52 B11 B16 106.05(12) . . ?
B12 B11 H11A 122.0 . . ?
B15 B11 H11A 121.4 . . ?
B15 B11 B12 108.72(13) . . ?
B16 B11 H11A 122.6 . . ?
B16 B11 B12 60.19(10) . . ?
B16 B11 B15 60.47(10) . . ?
C43 B12 B11 59.60(9) . . ?
C43 B12 H12 123.4 . . ?
C43 B12 B13 58.77(9) . . ?
C43 B12 B16 106.48(12) . . ?
C43 B12 B17 106.04(12) . . ?
B11 B12 H12 121.9 . . ?
B11 B12 B13 107.76(12) . . ?
B13 B12 H12 121.5 . . ?
B16 B12 B11 59.56(10) . . ?
B16 B12 H12 121.7 . . ?
B16 B12 B13 108.64(13) . . ?
B17 B12 B11 107.67(13) . . ?
B17 B12 H12 122.0 . . ?
B17 B12 B13 60.26(11) . . ?
B17 B12 B16 60.43(11) . . ?
C43 B13 B12 58.49(9) . . ?
C43 B13 H13A 123.7 . . ?
C43 B13 B14 59.51(9) . . ?
C43 B13 B17 105.45(12) . . ?
C43 B13 B18 106.12(12) . . ?
B12 B13 H13A 122.1 . . ?
B12 B13 B17 59.78(10) . . ?
B14 B13 B12 107.35(12) . . ?
B14 B13 H13A 121.8 . . ?
B14 B13 B17 107.51(13) . . ?
B14 B13 B18 59.72(10) . . ?
B17 B13 H13A 122.4 . . ?
B18 B13 B12 107.77(13) . . ?
B18 B13 H13A 122.0 . . ?
B18 B13 B17 60.09(11) . . ?
C43 B14 B13 58.52(9) . . ?
C43 B14 H14 123.0 . . ?
C43 B14 B18 105.81(12) . . ?
C43 B14 B19 106.56(12) . . ?
C52 B14 C43 60.11(9) . . ?
C52 B14 B13 106.97(12) . . ?
C52 B14 H14 123.1 . . ?
C52 B14 B18 105.70(12) . . ?
C52 B14 B19 58.13(9) . . ?
B13 B14 H14 121.6 . . ?
B13 B14 B19 108.63(13) . . ?
B18 B14 B13 60.31(10) . . ?
B18 B14 H14 122.7 . . ?
B18 B14 B19 60.28(10) . . ?
B19 B14 H14 121.9 . . ?
C52 B15 B11 59.33(9) . . ?
C52 B15 H15 124.0 . . ?
C52 B15 B16 105.86(12) . . ?
C52 B15 B19 58.35(9) . . ?
C52 B15 B20 105.27(12) . . ?
B11 B15 H15 121.9 . . ?
B11 B15 B16 59.68(10) . . ?
B11 B15 B19 107.25(12) . . ?
B11 B15 B20 107.50(13) . . ?
B16 B15 H15 122.0 . . ?
B16 B15 B20 60.17(10) . . ?
B19 B15 H15 122.0 . . ?
B19 B15 B16 107.90(13) . . ?
B19 B15 B20 59.90(10) . . ?
B20 B15 H15 122.3 . . ?
B11 B16 B12 60.25(10) . . ?
B11 B16 B15 59.85(10) . . ?
B11 B16 H16 121.9 . . ?
B11 B16 B17 107.69(13) . . ?
B11 B16 B20 107.48(13) . . ?
B12 B16 B15 108.27(13) . . ?
B12 B16 H16 121.6 . . ?
B12 B16 B17 59.75(11) . . ?
B12 B16 B20 107.64(13) . . ?
B15 B16 H16 121.6 . . ?
B15 B16 B17 107.93(13) . . ?
B15 B16 B20 59.96(10) . . ?
B17 B16 H16 122.0 . . ?
B20 B16 H16 122.1 . . ?
B20 B16 B17 59.76(11) . . ?
B12 B17 B13 59.96(10) . . ?
B12 B17 B16 59.82(10) . . ?
B12 B17 H17 122.0 . . ?
B12 B17 B18 107.64(13) . . ?
B12 B17 B20 107.92(13) . . ?
B13 B17 B16 107.92(13) . . ?
B13 B17 H17 121.8 . . ?
B16 B17 H17 121.8 . . ?
B18 B17 B13 59.75(10) . . ?
B18 B17 B16 108.01(13) . . ?
B18 B17 H17 121.8 . . ?
B20 B17 B13 108.15(13) . . ?
B20 B17 B16 60.05(11) . . ?
B20 B17 H17 121.5 . . ?
B20 B17 B18 60.27(11) . . ?
B13 B18 B17 60.16(10) . . ?
B13 B18 H18 121.5 . . ?
B13 B18 B19 108.29(12) . . ?
B13 B18 B20 108.09(13) . . ?
B14 B18 B13 59.97(10) . . ?
B14 B18 B17 107.75(13) . . ?
B14 B18 H18 121.8 . . ?
B14 B18 B19 60.19(10) . . ?
B14 B18 B20 107.74(13) . . ?
B17 B18 H18 121.9 . . ?
B17 B18 B20 59.78(11) . . ?
B19 B18 B17 107.64(13) . . ?
B19 B18 H18 121.7 . . ?
B19 B18 B20 59.70(10) . . ?
B20 B18 H18 121.9 . . ?
C52 B19 B14 59.40(9) . . ?
C52 B19 B15 59.00(9) . . ?
C52 B19 B18 106.10(12) . . ?
C52 B19 H19 123.6 . . ?
C52 B19 B20 105.99(12) . . ?
B14 B19 B18 59.53(10) . . ?
B14 B19 H19 121.8 . . ?
B15 B19 B14 107.95(12) . . ?
B15 B19 B18 108.52(13) . . ?
B15 B19 H19 121.4 . . ?
B18 B19 H19 121.9 . . ?
B20 B19 B14 107.77(13) . . ?
B20 B19 B15 60.18(10) . . ?
B20 B19 B18 60.40(11) . . ?
B20 B19 H19 122.0 . . ?
B15 B20 B16 59.87(10) . . ?
B15 B20 B18 107.91(13) . . ?
B15 B20 H20 121.7 . . ?
B16 B20 B18 107.87(13) . . ?
B16 B20 H20 121.8 . . ?
B17 B20 B15 108.19(13) . . ?
B17 B20 B16 60.19(11) . . ?
B17 B20 B18 59.95(11) . . ?
B17 B20 H20 121.6 . . ?
B18 B20 H20 121.8 . . ?
B19 B20 B15 59.92(10) . . ?
B19 B20 B16 107.67(13) . . ?
B19 B20 B17 107.93(14) . . ?
B19 B20 B18 59.90(10) . . ?
B19 B20 H20 121.9 . . ?

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
Br1 C1 C2 C3 177.57(11) . . . . ?
Br1 C1 C6 C5 -177.96(11) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C2 C3 C4 C9 -178.24(14) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C3 C4 C5 C7 -178.99(13) . . . . ?
C3 C4 C9 C8 177.76(15) . . . . ?
C3 C4 C9 C10 -1.0(3) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C7 C8 1.08(15) . . . . ?
C4 C5 C7 C14 120.02(13) . . . . ?
C4 C5 C7 C18 -118.65(13) . . . . ?
C4 C9 C10 C11 177.37(14) . . . . ?
C5 C4 C9 C8 -0.86(16) . . . . ?
C5 C4 C9 C10 -179.59(15) . . . . ?
C5 C7 C8 C9 -1.62(15) . . . . ?
C5 C7 C8 C13 176.57(14) . . . . ?
C5 C7 C14 C15 -53.36(17) . . . . ?
C5 C7 C18 C19 52.42(17) . . . . ?
C6 C1 C2 C3 -1.2(2) . . . . ?
C6 C5 C7 C8 -177.10(15) . . . . ?
C6 C5 C7 C14 -58.2(2) . . . . ?
C6 C5 C7 C18 63.2(2) . . . . ?
C7 C5 C6 C1 178.13(14) . . . . ?
C7 C8 C9 C4 1.60(16) . . . . ?
C7 C8 C9 C10 -179.51(13) . . . . ?
C7 C8 C13 C12 -179.25(14) . . . . ?
C7 C14 C15 C16 -176.39(13) . . . . ?
C7 C18 C19 C20 -179.68(13) . . . . ?
C8 C7 C14 C15 58.97(17) . . . . ?
C8 C7 C18 C19 -60.47(17) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
C9 C4 C5 C6 178.14(13) . . . . ?
C9 C4 C5 C7 -0.22(16) . . . . ?
C9 C8 C13 C12 -1.2(2) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C10 C11 C12 C13 1.4(2) . . . . ?
C10 C11 C12 C22 -174.67(13) . . . . ?
C11 C12 C13 C8 -0.5(2) . . . . ?
C11 C12 C22 C23 -105.71(15) . . . . ?
C11 C12 C22 B1 109.96(16) . . . . ?
C11 C12 C22 B2 35.5(2) . . . . ?
C11 C12 C22 B3 -36.56(19) . . . . ?
C11 C12 C22 B6 -176.23(13) . . . . ?
C12 C22 C23 C24 -2.44(19) . . . . ?
C12 C22 C23 B3 105.92(14) . . . . ?
C12 C22 C23 B4 144.62(13) . . . . ?
C12 C22 C23 B5 -147.97(13) . . . . ?
C12 C22 C23 B6 -109.66(14) . . . . ?
C12 C22 B1 B2 -110.19(16) . . . . ?
C12 C22 B1 B6 109.59(15) . . . . ?
C12 C22 B1 B7 -149.27(14) . . . . ?
C12 C22 B1 B10 148.08(13) . . . . ?
C12 C22 B2 B1 112.70(15) . . . . ?
C12 C22 B2 B3 -106.60(15) . . . . ?
C12 C22 B2 B7 151.95(14) . . . . ?
C12 C22 B2 B8 -145.18(14) . . . . ?
C12 C22 B3 C23 -110.23(14) . . . . ?
C12 C22 B3 B2 111.82(15) . . . . ?
C12 C22 B3 B4 -146.41(13) . . . . ?
C12 C22 B3 B8 150.60(13) . . . . ?
C12 C22 B6 C23 109.02(14) . . . . ?
C12 C22 B6 B1 -112.64(15) . . . . ?
C12 C22 B6 B5 144.89(13) . . . . ?
C12 C22 B6 B10 -151.72(13) . . . . ?
C13 C8 C9 C4 -176.77(13) . . . . ?
C13 C8 C9 C10 2.1(2) . . . . ?
C13 C12 C22 C23 78.30(17) . . . . ?
C13 C12 C22 B1 -66.03(19) . . . . ?
C13 C12 C22 B2 -140.52(14) . . . . ?
C13 C12 C22 B3 147.44(14) . . . . ?
C13 C12 C22 B6 7.8(2) . . . . ?
C14 C7 C8 C9 -120.49(13) . . . . ?
C14 C7 C8 C13 57.7(2) . . . . ?
C14 C7 C18 C19 175.83(13) . . . . ?
C14 C15 C16 C17 65.5(2) . . . . ?
C18 C7 C8 C9 117.95(13) . . . . ?
C18 C7 C8 C13 -63.85(19) . . . . ?
C18 C7 C14 C15 -177.02(13) . . . . ?
C18 C19 C20 C21 169.48(16) . . . . ?
C22 C12 C13 C8 175.46(13) . . . . ?
C22 C23 C24 C25 88.98(18) . . . . ?
C22 C23 C24 C29 -92.70(18) . . . . ?
C22 C23 B3 B2 36.43(11) . . . . ?
C22 C23 B3 B4 138.35(13) . . . . ?
C22 C23 B3 B8 99.36(13) . . . . ?
C22 C23 B4 B3 -37.79(11) . . . . ?
C22 C23 B4 B5 102.71(13) . . . . ?
C22 C23 B4 B8 1.01(16) . . . . ?
C22 C23 B4 B9 63.90(16) . . . . ?
C22 C23 B5 B4 -102.84(13) . . . . ?
C22 C23 B5 B6 37.28(11) . . . . ?
C22 C23 B5 B9 -63.87(15) . . . . ?
C22 C23 B5 B10 -1.15(16) . . . . ?
C22 C23 B6 B1 -36.51(11) . . . . ?
C22 C23 B6 B5 -138.74(13) . . . . ?
C22 C23 B6 B10 -99.88(13) . . . . ?
C22 B1 B2 B3 -35.02(11) . . . . ?
C22 B1 B2 B7 -135.44(14) . . . . ?
C22 B1 B2 B8 -98.11(14) . . . . ?
C22 B1 B6 C23 37.09(11) . . . . ?
C22 B1 B6 B5 98.63(13) . . . . ?
C22 B1 B6 B10 135.92(13) . . . . ?
C22 B1 B7 B2 38.44(12) . . . . ?
C22 B1 B7 B8 1.31(19) . . . . ?
C22 B1 B7 B9 -62.47(17) . . . . ?
C22 B1 B7 B10 -99.52(14) . . . . ?
C22 B1 B10 B5 -1.41(17) . . . . ?
C22 B1 B10 B6 -38.37(11) . . . . ?
C22 B1 B10 B7 99.07(14) . . . . ?
C22 B1 B10 B9 62.10(16) . . . . ?
C22 B2 B3 C23 -37.15(11) . . . . ?
C22 B2 B3 B4 -98.54(13) . . . . ?
C22 B2 B3 B8 -136.01(14) . . . . ?
C22 B2 B7 B1 -38.66(12) . . . . ?
C22 B2 B7 B8 99.81(14) . . . . ?
C22 B2 B7 B9 62.20(16) . . . . ?
C22 B2 B7 B10 -1.22(18) . . . . ?
C22 B2 B8 B3 38.54(12) . . . . ?
C22 B2 B8 B4 1.16(18) . . . . ?
C22 B2 B8 B7 -99.30(14) . . . . ?
C22 B2 B8 B9 -62.12(17) . . . . ?
C22 B3 B4 C23 36.86(11) . . . . ?
C22 B3 B4 B5 2.28(18) . . . . ?
C22 B3 B4 B8 -98.85(14) . . . . ?
C22 B3 B4 B9 -60.84(16) . . . . ?
C22 B3 B8 B2 -37.85(12) . . . . ?
C22 B3 B8 B4 100.50(13) . . . . ?
C22 B3 B8 B7 -0.29(18) . . . . ?
C22 B3 B8 B9 62.67(16) . . . . ?
C22 B6 B10 B1 38.28(11) . . . . ?
C22 B6 B10 B5 -100.58(13) . . . . ?
C22 B6 B10 B7 0.34(17) . . . . ?
C22 B6 B10 B9 -62.81(17) . . . . ?
C23 C22 B1 B2 102.43(13) . . . . ?
C23 C22 B1 B6 -37.79(11) . . . . ?
C23 C22 B1 B7 63.35(16) . . . . ?
C23 C22 B1 B10 0.70(16) . . . . ?
C23 C22 B2 B1 -102.67(13) . . . . ?
C23 C22 B2 B3 38.03(11) . . . . ?
C23 C22 B2 B7 -63.42(15) . . . . ?
C23 C22 B2 B8 -0.55(16) . . . . ?
C23 C22 B3 B2 -137.95(13) . . . . ?
C23 C22 B3 B4 -36.18(12) . . . . ?
C23 C22 B3 B8 -99.17(13) . . . . ?
C23 C22 B6 B1 138.34(12) . . . . ?
C23 C22 B6 B5 35.87(11) . . . . ?
C23 C22 B6 B10 99.25(13) . . . . ?
C23 C24 C25 C26 -179.46(17) . . . . ?
C23 C24 C29 C28 178.94(17) . . . . ?
C23 B3 B4 B5 -34.58(12) . . . . ?
C23 B3 B4 B8 -135.72(13) . . . . ?
C23 B3 B4 B9 -97.70(13) . . . . ?
C23 B3 B8 B2 -100.26(13) . . . . ?
C23 B3 B8 B4 38.09(11) . . . . ?
C23 B3 B8 B7 -62.70(17) . . . . ?
C23 B3 B8 B9 0.25(17) . . . . ?
C23 B4 B5 B6 -35.48(12) . . . . ?
C23 B4 B5 B9 -135.66(14) . . . . ?
C23 B4 B5 B10 -98.24(13) . . . . ?
C23 B4 B8 B2 -1.34(17) . . . . ?
C23 B4 B8 B3 -38.72(12) . . . . ?
C23 B4 B8 B7 61.95(16) . . . . ?
C23 B4 B8 B9 98.77(13) . . . . ?
C23 B4 B9 B5 38.09(12) . . . . ?
C23 B4 B9 B7 -62.90(17) . . . . ?
C23 B4 B9 B8 -99.94(14) . . . . ?
C23 B4 B9 B10 0.72(19) . . . . ?
C23 B5 B6 C22 -36.69(11) . . . . ?
C23 B5 B6 B1 -98.79(13) . . . . ?
C23 B5 B6 B10 -136.08(14) . . . . ?
C23 B5 B9 B4 -38.35(12) . . . . ?
C23 B5 B9 B7 62.51(16) . . . . ?
C23 B5 B9 B8 -0.97(18) . . . . ?
C23 B5 B9 B10 99.86(14) . . . . ?
C23 B5 B10 B1 1.58(17) . . . . ?
C23 B5 B10 B6 38.53(12) . . . . ?
C23 B5 B10 B7 -61.96(16) . . . . ?
C23 B5 B10 B9 -99.11(14) . . . . ?
C23 B6 B10 B1 101.07(13) . . . . ?
C23 B6 B10 B5 -37.80(12) . . . . ?
C23 B6 B10 B7 63.12(16) . . . . ?
C23 B6 B10 B9 -0.03(18) . . . . ?
C24 C23 B3 C22 107.96(14) . . . . ?
C24 C23 B3 B2 144.39(13) . . . . ?
C24 C23 B3 B4 -113.69(15) . . . . ?
C24 C23 B3 B8 -152.68(13) . . . . ?
C24 C23 B4 B3 107.66(16) . . . . ?
C24 C23 B4 B5 -111.84(16) . . . . ?
C24 C23 B4 B8 146.46(15) . . . . ?
C24 C23 B4 B9 -150.65(15) . . . . ?
C24 C23 B5 B4 112.99(16) . . . . ?
C24 C23 B5 B6 -106.89(15) . . . . ?
C24 C23 B5 B9 151.96(14) . . . . ?
C24 C23 B5 B10 -145.32(14) . . . . ?
C24 C23 B6 C22 -108.19(14) . . . . ?
C24 C23 B6 B1 -144.70(13) . . . . ?
C24 C23 B6 B5 113.07(15) . . . . ?
C24 C23 B6 B10 151.93(14) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C24 C29 C28 -2.7(3) . . . . ?
C25 C26 C27 C28 -1.9(3) . . . . ?
C26 C27 C28 C29 1.4(3) . . . . ?
C27 C28 C29 C24 1.0(3) . . . . ?
C29 C24 C25 C26 2.2(3) . . . . ?
B1 C22 C23 C24 145.82(13) . . . . ?
B1 C22 C23 B3 -105.82(13) . . . . ?
B1 C22 C23 B4 -67.12(15) . . . . ?
B1 C22 C23 B5 0.29(16) . . . . ?
B1 C22 C23 B6 38.60(12) . . . . ?
B1 C22 B2 B3 140.71(13) . . . . ?
B1 C22 B2 B7 39.25(13) . . . . ?
B1 C22 B2 B8 102.13(15) . . . . ?
B1 C22 B3 C23 100.35(13) . . . . ?
B1 C22 B3 B2 -37.60(13) . . . . ?
B1 C22 B3 B4 64.17(16) . . . . ?
B1 C22 B3 B8 1.18(17) . . . . ?
B1 C22 B6 C23 -138.34(12) . . . . ?
B1 C22 B6 B5 -102.47(14) . . . . ?
B1 C22 B6 B10 -39.09(12) . . . . ?
B1 B2 B3 C22 34.78(11) . . . . ?
B1 B2 B3 C23 -2.37(16) . . . . ?
B1 B2 B3 B4 -63.77(16) . . . . ?
B1 B2 B3 B8 -101.23(15) . . . . ?
B1 B2 B7 B8 138.47(15) . . . . ?
B1 B2 B7 B9 100.85(15) . . . . ?
B1 B2 B7 B10 37.44(13) . . . . ?
B1 B2 B8 B3 100.51(14) . . . . ?
B1 B2 B8 B4 63.13(17) . . . . ?
B1 B2 B8 B7 -37.33(13) . . . . ?
B1 B2 B8 B9 -0.15(18) . . . . ?
B1 B6 B10 B5 -138.86(13) . . . . ?
B1 B6 B10 B7 -37.94(13) . . . . ?
B1 B6 B10 B9 -101.10(15) . . . . ?
B1 B7 B8 B2 37.06(13) . . . . ?
B1 B7 B8 B3 -0.6(2) . . . . ?
B1 B7 B8 B4 -64.14(18) . . . . ?
B1 B7 B8 B9 -101.06(16) . . . . ?
B1 B7 B9 B4 63.85(17) . . . . ?
B1 B7 B9 B5 0.28(18) . . . . ?
B1 B7 B9 B8 100.78(15) . . . . ?
B1 B7 B9 B10 -36.99(13) . . . . ?
B1 B7 B10 B5 101.43(14) . . . . ?
B1 B7 B10 B6 37.96(12) . . . . ?
B1 B7 B10 B9 138.62(14) . . . . ?
B2 C22 C23 C24 -147.36(14) . . . . ?
B2 C22 C23 B3 -39.00(12) . . . . ?
B2 C22 C23 B4 -0.30(16) . . . . ?
B2 C22 C23 B5 67.11(15) . . . . ?
B2 C22 C23 B6 105.42(13) . . . . ?
B2 C22 B1 B6 -140.22(13) . . . . ?
B2 C22 B1 B7 -39.08(13) . . . . ?
B2 C22 B1 B10 -101.73(14) . . . . ?
B2 C22 B3 C23 137.95(13) . . . . ?
B2 C22 B3 B4 101.77(14) . . . . ?
B2 C22 B3 B8 38.78(13) . . . . ?
B2 C22 B6 C23 -100.43(13) . . . . ?
B2 C22 B6 B1 37.91(12) . . . . ?
B2 C22 B6 B5 -64.56(16) . . . . ?
B2 C22 B6 B10 -1.18(16) . . . . ?
B2 B1 B6 C22 -34.90(11) . . . . ?
B2 B1 B6 C23 2.18(16) . . . . ?
B2 B1 B6 B5 63.73(16) . . . . ?
B2 B1 B6 B10 101.02(14) . . . . ?
B2 B1 B7 B8 -37.13(14) . . . . ?
B2 B1 B7 B9 -100.90(15) . . . . ?
B2 B1 B7 B10 -137.96(14) . . . . ?
B2 B1 B10 B5 -62.91(16) . . . . ?
B2 B1 B10 B6 -99.88(13) . . . . ?
B2 B1 B10 B7 37.56(13) . . . . ?
B2 B1 B10 B9 0.59(18) . . . . ?
B2 B3 B4 C23 98.25(13) . . . . ?
B2 B3 B4 B5 63.67(16) . . . . ?
B2 B3 B4 B8 -37.47(12) . . . . ?
B2 B3 B4 B9 0.54(17) . . . . ?
B2 B3 B8 B4 138.35(13) . . . . ?
B2 B3 B8 B7 37.56(14) . . . . ?
B2 B3 B8 B9 100.52(15) . . . . ?
B2 B7 B8 B3 -37.70(13) . . . . ?
B2 B7 B8 B4 -101.20(14) . . . . ?
B2 B7 B8 B9 -138.12(14) . . . . ?
B2 B7 B9 B4 0.54(18) . . . . ?
B2 B7 B9 B5 -63.03(17) . . . . ?
B2 B7 B9 B8 37.47(13) . . . . ?
B2 B7 B9 B10 -100.31(14) . . . . ?
B2 B7 B10 B1 -37.41(13) . . . . ?
B2 B7 B10 B5 64.01(17) . . . . ?
B2 B7 B10 B6 0.55(18) . . . . ?
B2 B7 B10 B9 101.21(15) . . . . ?
B2 B8 B9 B4 101.38(14) . . . . ?
B2 B8 B9 B5 63.88(18) . . . . ?
B2 B8 B9 B7 -37.26(13) . . . . ?
B2 B8 B9 B10 0.51(19) . . . . ?
B3 C22 C23 C24 -108.36(15) . . . . ?
B3 C22 C23 B4 38.70(12) . . . . ?
B3 C22 C23 B5 106.11(13) . . . . ?
B3 C22 C23 B6 144.42(13) . . . . ?
B3 C22 B1 B2 37.52(13) . . . . ?
B3 C22 B1 B6 -102.71(13) . . . . ?
B3 C22 B1 B7 -1.57(18) . . . . ?
B3 C22 B1 B10 -64.22(16) . . . . ?
B3 C22 B2 B1 -140.71(13) . . . . ?
B3 C22 B2 B7 -101.46(14) . . . . ?
B3 C22 B2 B8 -38.58(12) . . . . ?
B3 C22 B6 C23 -32.73(12) . . . . ?
B3 C22 B6 B1 105.61(13) . . . . ?
B3 C22 B6 B5 3.13(17) . . . . ?
B3 C22 B6 B10 66.52(15) . . . . ?
B3 C23 C24 C25 19.6(2) . . . . ?
B3 C23 C24 C29 -162.03(15) . . . . ?
B3 C23 B4 B5 140.50(14) . . . . ?
B3 C23 B4 B8 38.80(12) . . . . ?
B3 C23 B4 B9 101.69(15) . . . . ?
B3 C23 B5 B4 -37.78(13) . . . . ?
B3 C23 B5 B6 102.34(13) . . . . ?
B3 C23 B5 B9 1.19(17) . . . . ?
B3 C23 B5 B10 63.91(15) . . . . ?
B3 C23 B6 C22 32.70(11) . . . . ?
B3 C23 B6 B1 -3.81(16) . . . . ?
B3 C23 B6 B5 -106.04(14) . . . . ?
B3 C23 B6 B10 -67.18(15) . . . . ?
B3 B2 B7 B1 -101.05(14) . . . . ?
B3 B2 B7 B8 37.41(13) . . . . ?
B3 B2 B7 B9 -0.20(17) . . . . ?
B3 B2 B7 B10 -63.62(16) . . . . ?
B3 B2 B8 B4 -37.37(13) . . . . ?
B3 B2 B8 B7 -137.83(14) . . . . ?
B3 B2 B8 B9 -100.65(15) . . . . ?
B3 B4 B5 C23 35.04(12) . . . . ?
B3 B4 B5 B6 -0.44(18) . . . . ?
B3 B4 B5 B9 -100.62(15) . . . . ?
B3 B4 B5 B10 -63.20(16) . . . . ?
B3 B4 B8 B2 37.38(12) . . . . ?
B3 B4 B8 B7 100.68(14) . . . . ?
B3 B4 B8 B9 137.49(13) . . . . ?
B3 B4 B9 B5 100.32(14) . . . . ?
B3 B4 B9 B7 -0.66(17) . . . . ?
B3 B4 B9 B8 -37.71(12) . . . . ?
B3 B4 B9 B10 62.95(18) . . . . ?
B3 B8 B9 B4 37.94(13) . . . . ?
B3 B8 B9 B5 0.44(18) . . . . ?
B3 B8 B9 B7 -100.70(14) . . . . ?
B3 B8 B9 B10 -62.92(18) . . . . ?
B4 C23 C24 C25 -53.8(2) . . . . ?
B4 C23 C24 C29 124.53(17) . . . . ?
B4 C23 B3 C22 -138.35(13) . . . . ?
B4 C23 B3 B2 -101.93(14) . . . . ?
B4 C23 B3 B8 -38.99(12) . . . . ?
B4 C23 B5 B6 140.12(14) . . . . ?
B4 C23 B5 B9 38.97(13) . . . . ?
B4 C23 B5 B10 101.69(15) . . . . ?
B4 C23 B6 C22 100.40(13) . . . . ?
B4 C23 B6 B1 63.89(16) . . . . ?
B4 C23 B6 B5 -38.34(13) . . . . ?
B4 C23 B6 B10 0.52(17) . . . . ?
B4 B3 B8 B2 -138.35(13) . . . . ?
B4 B3 B8 B7 -100.79(15) . . . . ?
B4 B3 B8 B9 -37.83(13) . . . . ?
B4 B5 B6 C22 -1.59(17) . . . . ?
B4 B5 B6 C23 35.10(12) . . . . ?
B4 B5 B6 B1 -63.68(17) . . . . ?
B4 B5 B6 B10 -100.98(15) . . . . ?
B4 B5 B9 B7 100.86(15) . . . . ?
B4 B5 B9 B8 37.38(13) . . . . ?
B4 B5 B9 B10 138.20(14) . . . . ?
B4 B5 B10 B1 63.28(16) . . . . ?
B4 B5 B10 B6 100.23(14) . . . . ?
B4 B5 B10 B7 -0.26(17) . . . . ?
B4 B5 B10 B9 -37.41(13) . . . . ?
B4 B8 B9 B5 -37.50(13) . . . . ?
B4 B8 B9 B7 -138.64(13) . . . . ?
B4 B8 B9 B10 -100.87(15) . . . . ?
B4 B9 B10 B1 -63.90(18) . . . . ?
B4 B9 B10 B5 37.41(14) . . . . ?
B4 B9 B10 B6 -0.4(2) . . . . ?
B4 B9 B10 B7 -100.95(16) . . . . ?
B5 C23 C24 C25 -129.69(16) . . . . ?
B5 C23 C24 C29 48.6(2) . . . . ?
B5 C23 B3 C22 -100.29(13) . . . . ?
B5 C23 B3 B2 -63.86(15) . . . . ?
B5 C23 B3 B4 38.07(13) . . . . ?
B5 C23 B3 B8 -0.92(17) . . . . ?
B5 C23 B4 B3 -140.50(14) . . . . ?
B5 C23 B4 B8 -101.70(15) . . . . ?
B5 C23 B4 B9 -38.81(13) . . . . ?
B5 C23 B6 C22 138.74(13) . . . . ?
B5 C23 B6 B1 102.23(14) . . . . ?
B5 C23 B6 B10 38.86(13) . . . . ?
B5 B4 B8 B2 -62.62(17) . . . . ?
B5 B4 B8 B3 -100.00(13) . . . . ?
B5 B4 B8 B7 0.67(17) . . . . ?
B5 B4 B8 B9 37.49(12) . . . . ?
B5 B4 B9 B7 -100.98(14) . . . . ?
B5 B4 B9 B8 -138.03(14) . . . . ?
B5 B4 B9 B10 -37.37(13) . . . . ?
B5 B6 B10 B1 138.86(13) . . . . ?
B5 B6 B10 B7 100.92(15) . . . . ?
B5 B6 B10 B9 37.77(13) . . . . ?
B5 B9 B10 B1 -101.31(14) . . . . ?
B5 B9 B10 B6 -37.84(13) . . . . ?
B5 B9 B10 B7 -138.35(14) . . . . ?
B6 C22 C23 C24 107.22(15) . . . . ?
B6 C22 C23 B3 -144.42(13) . . . . ?
B6 C22 C23 B4 -105.72(13) . . . . ?
B6 C22 C23 B5 -38.31(12) . . . . ?
B6 C22 B1 B2 140.22(13) . . . . ?
B6 C22 B1 B7 101.14(14) . . . . ?
B6 C22 B1 B10 38.49(12) . . . . ?
B6 C22 B2 B1 -37.74(12) . . . . ?
B6 C22 B2 B3 102.96(13) . . . . ?
B6 C22 B2 B7 1.51(17) . . . . ?
B6 C22 B2 B8 64.38(16) . . . . ?
B6 C22 B3 C23 32.78(12) . . . . ?
B6 C22 B3 B2 -105.17(14) . . . . ?
B6 C22 B3 B4 -3.40(17) . . . . ?
B6 C22 B3 B8 -66.39(16) . . . . ?
B6 C23 C24 C25 157.60(15) . . . . ?
B6 C23 C24 C29 -24.1(2) . . . . ?
B6 C23 B3 C22 -32.57(11) . . . . ?
B6 C23 B3 B2 3.85(16) . . . . ?
B6 C23 B3 B4 105.78(13) . . . . ?
B6 C23 B3 B8 66.79(15) . . . . ?
B6 C23 B4 B3 -102.46(14) . . . . ?
B6 C23 B4 B5 38.04(13) . . . . ?
B6 C23 B4 B8 -63.66(16) . . . . ?
B6 C23 B4 B9 -0.77(18) . . . . ?
B6 C23 B5 B4 -140.12(14) . . . . ?
B6 C23 B5 B9 -101.15(14) . . . . ?
B6 C23 B5 B10 -38.43(12) . . . . ?
B6 B1 B2 C22 35.14(11) . . . . ?
B6 B1 B2 B3 0.12(17) . . . . ?
B6 B1 B2 B7 -100.30(15) . . . . ?
B6 B1 B2 B8 -62.97(16) . . . . ?
B6 B1 B7 B2 100.37(14) . . . . ?
B6 B1 B7 B8 63.25(17) . . . . ?
B6 B1 B7 B9 -0.53(18) . . . . ?
B6 B1 B7 B10 -37.58(12) . . . . ?
B6 B1 B10 B5 36.97(12) . . . . ?
B6 B1 B10 B7 137.44(14) . . . . ?
B6 B1 B10 B9 100.47(15) . . . . ?
B6 B5 B9 B4 -100.79(14) . . . . ?
B6 B5 B9 B7 0.08(17) . . . . ?
B6 B5 B9 B8 -63.41(17) . . . . ?
B6 B5 B9 B10 37.42(12) . . . . ?
B6 B5 B10 B1 -36.94(12) . . . . ?
B6 B5 B10 B7 -100.48(14) . . . . ?
B6 B5 B10 B9 -137.63(14) . . . . ?
B7 B1 B2 C22 135.44(14) . . . . ?
B7 B1 B2 B3 100.42(15) . . . . ?
B7 B1 B2 B8 37.33(13) . . . . ?
B7 B1 B6 C22 -98.05(13) . . . . ?
B7 B1 B6 C23 -60.96(15) . . . . ?
B7 B1 B6 B5 0.58(17) . . . . ?
B7 B1 B6 B10 37.87(12) . . . . ?
B7 B1 B10 B5 -100.47(15) . . . . ?
B7 B1 B10 B6 -137.44(14) . . . . ?
B7 B1 B10 B9 -36.97(13) . . . . ?
B7 B2 B3 C22 98.33(14) . . . . ?
B7 B2 B3 C23 61.18(15) . . . . ?
B7 B2 B3 B4 -0.21(17) . . . . ?
B7 B2 B3 B8 -37.68(13) . . . . ?
B7 B2 B8 B3 137.83(14) . . . . ?
B7 B2 B8 B4 100.46(15) . . . . ?
B7 B2 B8 B9 37.18(14) . . . . ?
B7 B8 B9 B4 138.64(13) . . . . ?
B7 B8 B9 B5 101.14(15) . . . . ?
B7 B8 B9 B10 37.77(13) . . . . ?
B7 B9 B10 B1 37.05(13) . . . . ?
B7 B9 B10 B5 138.35(14) . . . . ?
B7 B9 B10 B6 100.52(15) . . . . ?
B8 B2 B3 C22 136.01(14) . . . . ?
B8 B2 B3 C23 98.86(13) . . . . ?
B8 B2 B3 B4 37.46(12) . . . . ?
B8 B2 B7 B1 -138.47(15) . . . . ?
B8 B2 B7 B9 -37.61(13) . . . . ?
B8 B2 B7 B10 -101.03(16) . . . . ?
B8 B3 B4 C23 135.72(13) . . . . ?
B8 B3 B4 B5 101.14(15) . . . . ?
B8 B3 B4 B9 38.01(13) . . . . ?
B8 B4 B5 C23 97.99(14) . . . . ?
B8 B4 B5 B6 62.50(16) . . . . ?
B8 B4 B5 B9 -37.67(13) . . . . ?
B8 B4 B5 B10 -0.26(17) . . . . ?
B8 B4 B9 B5 138.03(14) . . . . ?
B8 B4 B9 B7 37.04(13) . . . . ?
B8 B4 B9 B10 100.66(16) . . . . ?
B8 B7 B9 B4 -36.94(13) . . . . ?
B8 B7 B9 B5 -100.50(15) . . . . ?
B8 B7 B9 B10 -137.78(14) . . . . ?
B8 B7 B10 B1 -100.75(14) . . . . ?
B8 B7 B10 B5 0.67(17) . . . . ?
B8 B7 B10 B6 -62.79(17) . . . . ?
B8 B7 B10 B9 37.87(13) . . . . ?
B8 B9 B10 B1 -0.68(19) . . . . ?
B8 B9 B10 B5 100.62(15) . . . . ?
B8 B9 B10 B6 62.79(18) . . . . ?
B8 B9 B10 B7 -37.73(14) . . . . ?
B9 B4 B5 C23 135.66(14) . . . . ?
B9 B4 B5 B6 100.18(15) . . . . ?
B9 B4 B5 B10 37.42(13) . . . . ?
B9 B4 B8 B2 -100.11(15) . . . . ?
B9 B4 B8 B3 -137.49(13) . . . . ?
B9 B4 B8 B7 -36.81(13) . . . . ?
B9 B5 B6 C22 61.69(15) . . . . ?
B9 B5 B6 C23 98.38(14) . . . . ?
B9 B5 B6 B1 -0.41(17) . . . . ?
B9 B5 B6 B10 -37.71(13) . . . . ?
B9 B5 B10 B1 100.69(15) . . . . ?
B9 B5 B10 B6 137.63(14) . . . . ?
B9 B5 B10 B7 37.15(13) . . . . ?
B9 B7 B8 B2 138.12(14) . . . . ?
B9 B7 B8 B3 100.42(15) . . . . ?
B9 B7 B8 B4 36.91(13) . . . . ?
B9 B7 B10 B1 -138.62(14) . . . . ?
B9 B7 B10 B5 -37.20(12) . . . . ?
B9 B7 B10 B6 -100.66(14) . . . . ?
B10 B1 B2 C22 97.83(14) . . . . ?
B10 B1 B2 B3 62.82(16) . . . . ?
B10 B1 B2 B7 -37.61(13) . . . . ?
B10 B1 B2 B8 -0.27(17) . . . . ?
B10 B1 B6 C22 -135.92(13) . . . . ?
B10 B1 B6 C23 -98.84(13) . . . . ?
B10 B1 B6 B5 -37.29(12) . . . . ?
B10 B1 B7 B2 137.96(14) . . . . ?
B10 B1 B7 B8 100.83(16) . . . . ?
B10 B1 B7 B9 37.05(13) . . . . ?
B10 B5 B6 C22 99.39(14) . . . . ?
B10 B5 B6 C23 136.08(14) . . . . ?
B10 B5 B6 B1 37.30(13) . . . . ?
B10 B5 B9 B4 -138.20(14) . . . . ?
B10 B5 B9 B7 -37.34(13) . . . . ?
B10 B5 B9 B8 -100.83(15) . . . . ?
B10 B7 B8 B2 100.37(14) . . . . ?
B10 B7 B8 B3 62.67(18) . . . . ?
B10 B7 B8 B4 -0.83(18) . . . . ?
B10 B7 B8 B9 -37.74(13) . . . . ?
B10 B7 B9 B4 100.84(14) . . . . ?
B10 B7 B9 B5 37.28(12) . . . . ?
B10 B7 B9 B8 137.78(14) . . . . ?
Br2 C30 C31 C32 178.64(12) . . . . ?
Br2 C30 C35 C34 -178.28(12) . . . . ?
C30 C31 C32 C33 -0.3(2) . . . . ?
C31 C30 C35 C34 0.8(2) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C31 C32 C33 C42 -178.98(15) . . . . ?
C32 C33 C34 C35 -0.2(2) . . . . ?
C32 C33 C34 C36 -178.80(13) . . . . ?
C32 C33 C42 C37 178.26(15) . . . . ?
C32 C33 C42 C41 -1.8(3) . . . . ?
C33 C34 C35 C30 -0.5(2) . . . . ?
C33 C34 C36 C37 -0.08(16) . . . . ?
C33 C34 C36 C44 119.17(14) . . . . ?
C33 C34 C36 C48 -118.59(14) . . . . ?
C34 C33 C42 C37 -1.34(16) . . . . ?
C34 C33 C42 C41 178.57(16) . . . . ?
C34 C36 C37 C38 -179.05(14) . . . . ?
C34 C36 C37 C42 -0.77(15) . . . . ?
C34 C36 C44 C45 -59.66(18) . . . . ?
C34 C36 C48 C49 59.15(17) . . . . ?
C35 C30 C31 C32 -0.5(2) . . . . ?
C35 C34 C36 C37 -178.52(15) . . . . ?
C35 C34 C36 C44 -59.3(2) . . . . ?
C35 C34 C36 C48 63.0(2) . . . . ?
C36 C34 C35 C30 177.85(15) . . . . ?
C36 C37 C38 C39 177.06(14) . . . . ?
C36 C37 C42 C33 1.32(16) . . . . ?
C36 C37 C42 C41 -178.61(13) . . . . ?
C36 C44 C45 C46 166.14(14) . . . . ?
C36 C48 C49 C50 177.72(14) . . . . ?
C37 C36 C44 C45 52.60(18) . . . . ?
C37 C36 C48 C49 -53.14(18) . . . . ?
C37 C38 C39 C40 1.6(2) . . . . ?
C37 C38 C39 C43 179.90(13) . . . . ?
C38 C37 C42 C33 179.75(13) . . . . ?
C38 C37 C42 C41 -0.2(2) . . . . ?
C38 C39 C40 C41 -1.0(2) . . . . ?
C38 C39 C43 C52 93.71(16) . . . . ?
C38 C39 C43 B11 25.02(19) . . . . ?
C38 C39 C43 B12 -47.45(19) . . . . ?
C38 C39 C43 B13 -122.91(15) . . . . ?
C38 C39 C43 B14 163.44(13) . . . . ?
C39 C40 C41 C42 -0.2(2) . . . . ?
C39 C43 C52 C53 3.86(19) . . . . ?
C39 C43 C52 B11 -106.34(14) . . . . ?
C39 C43 C52 B14 109.15(14) . . . . ?
C39 C43 C52 B15 -144.69(13) . . . . ?
C39 C43 C52 B19 148.17(13) . . . . ?
C39 C43 B11 C52 109.30(13) . . . . ?
C39 C43 B11 B12 -112.69(14) . . . . ?
C39 C43 B11 B15 145.63(13) . . . . ?
C39 C43 B11 B16 -151.00(12) . . . . ?
C39 C43 B12 B11 106.59(15) . . . . ?
C39 C43 B12 B13 -113.10(15) . . . . ?
C39 C43 B12 B16 144.75(13) . . . . ?
C39 C43 B12 B17 -152.02(13) . . . . ?
C39 C43 B13 B12 111.17(15) . . . . ?
C39 C43 B13 B14 -108.75(15) . . . . ?
C39 C43 B13 B17 149.73(13) . . . . ?
C39 C43 B13 B18 -147.56(13) . . . . ?
C39 C43 B14 C52 -108.38(14) . . . . ?
C39 C43 B14 B13 113.32(15) . . . . ?
C39 C43 B14 B18 152.32(13) . . . . ?
C39 C43 B14 B19 -144.63(13) . . . . ?
C40 C39 C43 C52 -88.07(17) . . . . ?
C40 C39 C43 B11 -156.76(13) . . . . ?
C40 C39 C43 B12 130.77(15) . . . . ?
C40 C39 C43 B13 55.3(2) . . . . ?
C40 C39 C43 B14 -18.3(2) . . . . ?
C40 C41 C42 C33 -179.09(15) . . . . ?
C40 C41 C42 C37 0.8(2) . . . . ?
C42 C33 C34 C35 179.43(14) . . . . ?
C42 C33 C34 C36 0.85(17) . . . . ?
C42 C37 C38 C39 -1.1(2) . . . . ?
C43 C39 C40 C41 -179.24(14) . . . . ?
C43 C52 C53 C54 -75.36(19) . . . . ?
C43 C52 C53 C58 104.99(16) . . . . ?
C43 C52 B11 B12 -36.34(11) . . . . ?
C43 C52 B11 B15 -138.59(12) . . . . ?
C43 C52 B11 B16 -99.31(13) . . . . ?
C43 C52 B14 B13 36.38(11) . . . . ?
C43 C52 B14 B18 99.49(12) . . . . ?
C43 C52 B14 B19 138.13(12) . . . . ?
C43 C52 B15 B11 37.61(11) . . . . ?
C43 C52 B15 B16 -1.24(15) . . . . ?
C43 C52 B15 B19 -102.79(12) . . . . ?
C43 C52 B15 B20 -63.95(14) . . . . ?
C43 C52 B19 B14 -37.96(11) . . . . ?
C43 C52 B19 B15 102.67(12) . . . . ?
C43 C52 B19 B18 0.42(16) . . . . ?
C43 C52 B19 B20 63.54(15) . . . . ?
C43 B11 B12 B13 -34.99(11) . . . . ?
C43 B11 B12 B16 -136.58(13) . . . . ?
C43 B11 B12 B17 -98.59(13) . . . . ?
C43 B11 B15 C52 -36.89(11) . . . . ?
C43 B11 B15 B16 98.75(13) . . . . ?
C43 B11 B15 B19 -2.28(16) . . . . ?
C43 B11 B15 B20 60.81(15) . . . . ?
C43 B11 B16 B12 37.35(11) . . . . ?
C43 B11 B16 B15 -101.20(13) . . . . ?
C43 B11 B16 B17 -0.35(16) . . . . ?
C43 B11 B16 B20 -63.36(15) . . . . ?
C43 B12 B13 B14 -35.41(12) . . . . ?
C43 B12 B13 B17 -135.95(13) . . . . ?
C43 B12 B13 B18 -98.37(13) . . . . ?
C43 B12 B16 B11 -38.18(11) . . . . ?
C43 B12 B16 B15 -1.11(16) . . . . ?
C43 B12 B16 B17 99.41(13) . . . . ?
C43 B12 B16 B20 62.26(15) . . . . ?
C43 B12 B17 B13 38.22(11) . . . . ?
C43 B12 B17 B16 -100.15(13) . . . . ?
C43 B12 B17 B18 0.83(17) . . . . ?
C43 B12 B17 B20 -62.81(16) . . . . ?
C43 B13 B14 C52 -37.08(11) . . . . ?
C43 B13 B14 B18 -135.80(13) . . . . ?
C43 B13 B14 B19 -98.41(13) . . . . ?
C43 B13 B17 B12 -37.95(11) . . . . ?
C43 B13 B17 B16 -0.82(16) . . . . ?
C43 B13 B17 B18 99.99(13) . . . . ?
C43 B13 B17 B20 62.68(15) . . . . ?
C43 B13 B18 B14 38.71(11) . . . . ?
C43 B13 B18 B17 -98.83(13) . . . . ?
C43 B13 B18 B19 1.44(17) . . . . ?
C43 B13 B18 B20 -61.75(15) . . . . ?
C43 B14 B18 B13 -38.16(11) . . . . ?
C43 B14 B18 B17 -0.22(16) . . . . ?
C43 B14 B18 B19 100.34(13) . . . . ?
C43 B14 B18 B20 62.88(15) . . . . ?
C43 B14 B19 C52 37.14(11) . . . . ?
C43 B14 B19 B15 2.28(16) . . . . ?
C43 B14 B19 B18 -99.07(13) . . . . ?
C43 B14 B19 B20 -61.29(15) . . . . ?
C44 C36 C37 C38 62.4(2) . . . . ?
C44 C36 C37 C42 -119.28(14) . . . . ?
C44 C36 C48 C49 -177.26(13) . . . . ?
C44 C45 C46 C47 56.3(2) . . . . ?
C48 C36 C37 C38 -59.7(2) . . . . ?
C48 C36 C37 C42 118.57(14) . . . . ?
C48 C36 C44 C45 176.09(14) . . . . ?
C48 C49 C50 C51 -57.5(2) . . . . ?
C52 C43 B11 B12 138.00(12) . . . . ?
C52 C43 B11 B15 36.33(11) . . . . ?
C52 C43 B11 B16 99.70(12) . . . . ?
C52 C43 B12 B11 -37.81(11) . . . . ?
C52 C43 B12 B13 102.50(12) . . . . ?
C52 C43 B12 B16 0.35(15) . . . . ?
C52 C43 B12 B17 63.58(14) . . . . ?
C52 C43 B13 B12 -102.46(12) . . . . ?
C52 C43 B13 B14 37.62(11) . . . . ?
C52 C43 B13 B17 -63.90(14) . . . . ?
C52 C43 B13 B18 -1.19(15) . . . . ?
C52 C43 B14 B13 -138.30(13) . . . . ?
C52 C43 B14 B18 -99.30(13) . . . . ?
C52 C43 B14 B19 -36.25(11) . . . . ?
C52 C53 C54 C55 178.52(17) . . . . ?
C52 C53 C58 C57 -179.90(15) . . . . ?
C52 B11 B12 C43 37.20(11) . . . . ?
C52 B11 B12 B13 2.21(16) . . . . ?
C52 B11 B12 B16 -99.38(13) . . . . ?
C52 B11 B12 B17 -61.39(15) . . . . ?
C52 B11 B15 B16 135.64(13) . . . . ?
C52 B11 B15 B19 34.62(11) . . . . ?
C52 B11 B15 B20 97.70(13) . . . . ?
C52 B11 B16 B12 100.08(12) . . . . ?
C52 B11 B16 B15 -38.47(11) . . . . ?
C52 B11 B16 B17 62.38(15) . . . . ?
C52 B11 B16 B20 -0.63(16) . . . . ?
C52 B14 B18 B13 -100.88(12) . . . . ?
C52 B14 B18 B17 -62.94(15) . . . . ?
C52 B14 B18 B19 37.63(11) . . . . ?
C52 B14 B18 B20 0.16(16) . . . . ?
C52 B14 B19 B15 -34.86(11) . . . . ?
C52 B14 B19 B18 -136.20(13) . . . . ?
C52 B14 B19 B20 -98.43(13) . . . . ?
C52 B15 B16 B11 38.69(11) . . . . ?
C52 B15 B16 B12 1.44(16) . . . . ?
C52 B15 B16 B17 -61.76(15) . . . . ?
C52 B15 B16 B20 -98.79(13) . . . . ?
C52 B15 B19 B14 35.02(11) . . . . ?
C52 B15 B19 B18 98.04(13) . . . . ?
C52 B15 B19 B20 135.63(13) . . . . ?
C52 B15 B20 B16 99.79(13) . . . . ?
C52 B15 B20 B17 62.51(15) . . . . ?
C52 B15 B20 B18 -0.89(16) . . . . ?
C52 B15 B20 B19 -38.10(11) . . . . ?
C52 B19 B20 B15 38.57(11) . . . . ?
C52 B19 B20 B16 1.08(17) . . . . ?
C52 B19 B20 B17 -62.47(15) . . . . ?
C52 B19 B20 B18 -99.73(13) . . . . ?
C53 C52 B11 C43 -107.03(14) . . . . ?
C53 C52 B11 B12 -143.37(13) . . . . ?
C53 C52 B11 B15 114.39(15) . . . . ?
C53 C52 B11 B16 153.66(13) . . . . ?
C53 C52 B14 C43 108.70(14) . . . . ?
C53 C52 B14 B13 145.08(13) . . . . ?
C53 C52 B14 B18 -151.80(13) . . . . ?
C53 C52 B14 B19 -113.17(14) . . . . ?
C53 C52 B15 B11 -108.86(15) . . . . ?
C53 C52 B15 B16 -147.71(14) . . . . ?
C53 C52 B15 B19 110.73(15) . . . . ?
C53 C52 B15 B20 149.57(14) . . . . ?
C53 C52 B19 B14 105.05(15) . . . . ?
C53 C52 B19 B15 -114.32(15) . . . . ?
C53 C52 B19 B18 143.43(14) . . . . ?
C53 C52 B19 B20 -153.45(14) . . . . ?
C53 C54 C55 C56 1.7(3) . . . . ?
C54 C53 C58 C57 0.4(2) . . . . ?
C54 C55 C56 C57 -0.1(3) . . . . ?
C55 C56 C57 C58 -1.3(3) . . . . ?
C56 C57 C58 C53 1.1(3) . . . . ?
C58 C53 C54 C55 -1.8(3) . . . . ?
B11 C43 C52 C53 110.20(14) . . . . ?
B11 C43 C52 B14 -144.51(13) . . . . ?
B11 C43 C52 B15 -38.35(11) . . . . ?
B11 C43 C52 B19 -105.48(13) . . . . ?
B11 C43 B12 B13 140.31(13) . . . . ?
B11 C43 B12 B16 38.16(12) . . . . ?
B11 C43 B12 B17 101.39(13) . . . . ?
B11 C43 B13 B12 -37.93(12) . . . . ?
B11 C43 B13 B14 102.15(13) . . . . ?
B11 C43 B13 B17 0.64(16) . . . . ?
B11 C43 B13 B18 63.34(15) . . . . ?
B11 C43 B14 C52 32.44(11) . . . . ?
B11 C43 B14 B13 -105.86(13) . . . . ?
B11 C43 B14 B18 -66.85(14) . . . . ?
B11 C43 B14 B19 -3.81(15) . . . . ?
B11 C52 C53 C54 -5.5(2) . . . . ?
B11 C52 C53 C58 174.81(14) . . . . ?
B11 C52 B14 C43 -32.74(11) . . . . ?
B11 C52 B14 B13 3.64(16) . . . . ?
B11 C52 B14 B18 66.76(15) . . . . ?
B11 C52 B14 B19 105.39(13) . . . . ?
B11 C52 B15 B16 -38.86(11) . . . . ?
B11 C52 B15 B19 -140.41(12) . . . . ?
B11 C52 B15 B20 -101.57(13) . . . . ?
B11 C52 B19 B14 -103.06(13) . . . . ?
B11 C52 B19 B15 37.57(12) . . . . ?
B11 C52 B19 B18 -64.68(15) . . . . ?
B11 C52 B19 B20 -1.56(16) . . . . ?
B11 B12 B13 C43 35.34(11) . . . . ?
B11 B12 B13 B14 -0.07(17) . . . . ?
B11 B12 B13 B17 -100.61(14) . . . . ?
B11 B12 B13 B18 -63.03(15) . . . . ?
B11 B12 B16 B15 37.07(12) . . . . ?
B11 B12 B16 B17 137.59(13) . . . . ?
B11 B12 B16 B20 100.44(13) . . . . ?
B11 B12 B17 B13 100.76(13) . . . . ?
B11 B12 B17 B16 -37.60(12) . . . . ?
B11 B12 B17 B18 63.37(16) . . . . ?
B11 B12 B17 B20 -0.26(17) . . . . ?
B11 B15 B16 B12 -37.25(12) . . . . ?
B11 B15 B16 B17 -100.45(14) . . . . ?
B11 B15 B16 B20 -137.48(13) . . . . ?
B11 B15 B19 C52 -35.03(11) . . . . ?
B11 B15 B19 B14 0.00(16) . . . . ?
B11 B15 B19 B18 63.02(16) . . . . ?
B11 B15 B19 B20 100.60(14) . . . . ?
B11 B15 B20 B16 37.72(12) . . . . ?
B11 B15 B20 B17 0.44(17) . . . . ?
B11 B15 B20 B18 -62.96(16) . . . . ?
B11 B15 B20 B19 -100.17(13) . . . . ?
B11 B16 B17 B12 37.92(12) . . . . ?
B11 B16 B17 B13 0.73(17) . . . . ?
B11 B16 B17 B18 -62.42(16) . . . . ?
B11 B16 B17 B20 -100.31(14) . . . . ?
B11 B16 B20 B15 -37.79(12) . . . . ?
B11 B16 B20 B17 100.67(14) . . . . ?
B11 B16 B20 B18 62.96(16) . . . . ?
B11 B16 B20 B19 -0.27(17) . . . . ?
B12 C43 C52 C53 149.12(13) . . . . ?
B12 C43 C52 B11 38.92(11) . . . . ?
B12 C43 C52 B14 -105.59(13) . . . . ?
B12 C43 C52 B15 0.58(15) . . . . ?
B12 C43 C52 B19 -66.56(14) . . . . ?
B12 C43 B11 C52 -138.00(12) . . . . ?
B12 C43 B11 B15 -101.67(13) . . . . ?
B12 C43 B11 B16 -38.31(12) . . . . ?
B12 C43 B13 B14 140.07(13) . . . . ?
B12 C43 B13 B17 38.56(12) . . . . ?
B12 C43 B13 B18 101.27(14) . . . . ?
B12 C43 B14 C52 100.09(13) . . . . ?
B12 C43 B14 B13 -38.22(12) . . . . ?
B12 C43 B14 B18 0.79(16) . . . . ?
B12 C43 B14 B19 63.83(15) . . . . ?
B12 B11 B15 C52 -98.31(13) . . . . ?
B12 B11 B15 B16 37.33(12) . . . . ?
B12 B11 B15 B19 -63.69(15) . . . . ?
B12 B11 B15 B20 -0.61(16) . . . . ?
B12 B11 B16 B15 -138.55(13) . . . . ?
B12 B11 B16 B17 -37.70(12) . . . . ?
B12 B11 B16 B20 -100.71(14) . . . . ?
B12 B13 B14 C43 34.97(11) . . . . ?
B12 B13 B14 C52 -2.10(17) . . . . ?
B12 B13 B14 B18 -100.83(14) . . . . ?
B12 B13 B14 B19 -63.43(15) . . . . ?
B12 B13 B17 B16 37.13(12) . . . . ?
B12 B13 B17 B18 137.94(13) . . . . ?
B12 B13 B17 B20 100.63(14) . . . . ?
B12 B13 B18 B14 100.10(13) . . . . ?
B12 B13 B18 B17 -37.44(12) . . . . ?
B12 B13 B18 B19 62.84(16) . . . . ?
B12 B13 B18 B20 -0.35(16) . . . . ?
B12 B16 B17 B13 -37.19(12) . . . . ?
B12 B16 B17 B18 -100.34(14) . . . . ?
B12 B16 B17 B20 -138.23(13) . . . . ?
B12 B16 B20 B15 -101.32(14) . . . . ?
B12 B16 B20 B17 37.15(12) . . . . ?
B12 B16 B20 B18 -0.57(17) . . . . ?
B12 B16 B20 B19 -63.80(16) . . . . ?
B12 B17 B18 B13 37.48(12) . . . . ?
B12 B17 B18 B14 -0.37(17) . . . . ?
B12 B17 B18 B19 -63.89(16) . . . . ?
B12 B17 B18 B20 -100.96(14) . . . . ?
B12 B17 B20 B15 -0.11(17) . . . . ?
B12 B17 B20 B16 -37.25(12) . . . . ?
B12 B17 B20 B18 100.49(14) . . . . ?
B12 B17 B20 B19 63.26(16) . . . . ?
B13 C43 C52 C53 -143.82(13) . . . . ?
B13 C43 C52 B11 105.98(13) . . . . ?
B13 C43 C52 B14 -38.53(12) . . . . ?
B13 C43 C52 B15 67.63(14) . . . . ?
B13 C43 C52 B19 0.50(15) . . . . ?
B13 C43 B11 C52 -99.88(13) . . . . ?
B13 C43 B11 B12 38.12(12) . . . . ?
B13 C43 B11 B15 -63.55(15) . . . . ?
B13 C43 B11 B16 -0.19(16) . . . . ?
B13 C43 B12 B11 -140.31(13) . . . . ?
B13 C43 B12 B16 -102.14(14) . . . . ?
B13 C43 B12 B17 -38.92(12) . . . . ?
B13 C43 B14 C52 138.30(13) . . . . ?
B13 C43 B14 B18 39.01(12) . . . . ?
B13 C43 B14 B19 102.05(13) . . . . ?
B13 B12 B16 B11 -100.09(13) . . . . ?
B13 B12 B16 B15 -63.02(16) . . . . ?
B13 B12 B16 B17 37.50(12) . . . . ?
B13 B12 B16 B20 0.35(16) . . . . ?
B13 B12 B17 B16 -138.37(13) . . . . ?
B13 B12 B17 B18 -37.39(12) . . . . ?
B13 B12 B17 B20 -101.02(14) . . . . ?
B13 B14 B18 B17 37.94(12) . . . . ?
B13 B14 B18 B19 138.50(13) . . . . ?
B13 B14 B18 B20 101.04(14) . . . . ?
B13 B14 B19 C52 98.80(12) . . . . ?
B13 B14 B19 B15 63.94(15) . . . . ?
B13 B14 B19 B18 -37.41(12) . . . . ?
B13 B14 B19 B20 0.37(16) . . . . ?
B13 B17 B18 B14 -37.85(12) . . . . ?
B13 B17 B18 B19 -101.37(14) . . . . ?
B13 B17 B18 B20 -138.45(13) . . . . ?
B13 B17 B20 B15 -63.52(16) . . . . ?
B13 B17 B20 B16 -100.65(14) . . . . ?
B13 B17 B20 B18 37.08(12) . . . . ?
B13 B17 B20 B19 -0.15(17) . . . . ?
B13 B18 B19 C52 -1.15(17) . . . . ?
B13 B18 B19 B14 37.17(12) . . . . ?
B13 B18 B19 B15 -63.20(16) . . . . ?
B13 B18 B19 B20 -100.69(14) . . . . ?
B13 B18 B20 B15 63.82(16) . . . . ?
B13 B18 B20 B16 0.57(17) . . . . ?
B13 B18 B20 B17 -37.25(12) . . . . ?
B13 B18 B20 B19 101.04(13) . . . . ?
B14 C43 C52 C53 -105.29(14) . . . . ?
B14 C43 C52 B11 144.51(13) . . . . ?
B14 C43 C52 B15 106.16(13) . . . . ?
B14 C43 C52 B19 39.03(12) . . . . ?
B14 C43 B11 C52 -32.49(11) . . . . ?
B14 C43 B11 B12 105.51(13) . . . . ?
B14 C43 B11 B15 3.84(16) . . . . ?
B14 C43 B11 B16 67.21(14) . . . . ?
B14 C43 B12 B11 -102.41(13) . . . . ?
B14 C43 B12 B13 37.90(12) . . . . ?
B14 C43 B12 B16 -64.25(15) . . . . ?
B14 C43 B12 B17 -1.02(16) . . . . ?
B14 C43 B13 B12 -140.07(13) . . . . ?
B14 C43 B13 B17 -101.51(13) . . . . ?
B14 C43 B13 B18 -38.81(12) . . . . ?
B14 C52 C53 C54 -143.52(16) . . . . ?
B14 C52 C53 C58 36.8(2) . . . . ?
B14 C52 B11 C43 32.67(11) . . . . ?
B14 C52 B11 B12 -3.66(16) . . . . ?
B14 C52 B11 B15 -105.91(13) . . . . ?
B14 C52 B11 B16 -66.64(15) . . . . ?
B14 C52 B15 B11 102.62(13) . . . . ?
B14 C52 B15 B16 63.76(15) . . . . ?
B14 C52 B15 B19 -37.79(12) . . . . ?
B14 C52 B15 B20 1.05(16) . . . . ?
B14 C52 B19 B15 140.63(12) . . . . ?
B14 C52 B19 B18 38.38(12) . . . . ?
B14 C52 B19 B20 101.50(13) . . . . ?
B14 B13 B17 B12 -100.25(13) . . . . ?
B14 B13 B17 B16 -63.13(15) . . . . ?
B14 B13 B17 B18 37.69(12) . . . . ?
B14 B13 B17 B20 0.37(17) . . . . ?
B14 B13 B18 B17 -137.54(13) . . . . ?
B14 B13 B18 B19 -37.27(12) . . . . ?
B14 B13 B18 B20 -100.46(13) . . . . ?
B14 B18 B19 C52 -38.32(11) . . . . ?
B14 B18 B19 B15 -100.37(13) . . . . ?
B14 B18 B19 B20 -137.86(13) . . . . ?
B14 B18 B20 B15 0.45(17) . . . . ?
B14 B18 B20 B16 -62.79(16) . . . . ?
B14 B18 B20 B17 -100.61(14) . . . . ?
B14 B18 B20 B19 37.68(12) . . . . ?
B14 B19 B20 B15 100.91(13) . . . . ?
B14 B19 B20 B16 63.42(16) . . . . ?
B14 B19 B20 B17 -0.14(17) . . . . ?
B14 B19 B20 B18 -37.39(12) . . . . ?
B15 C52 C53 C54 68.6(2) . . . . ?
B15 C52 C53 C58 -111.01(17) . . . . ?
B15 C52 B11 C43 138.59(12) . . . . ?
B15 C52 B11 B12 102.25(13) . . . . ?
B15 C52 B11 B16 39.27(12) . . . . ?
B15 C52 B14 C43 -100.27(13) . . . . ?
B15 C52 B14 B13 -63.89(15) . . . . ?
B15 C52 B14 B18 -0.77(16) . . . . ?
B15 C52 B14 B19 37.86(12) . . . . ?
B15 C52 B19 B14 -140.63(12) . . . . ?
B15 C52 B19 B18 -102.25(13) . . . . ?
B15 C52 B19 B20 -39.13(12) . . . . ?
B15 B11 B12 C43 99.13(13) . . . . ?
B15 B11 B12 B13 64.14(15) . . . . ?
B15 B11 B12 B16 -37.45(12) . . . . ?
B15 B11 B12 B17 0.54(16) . . . . ?
B15 B11 B16 B12 138.55(13) . . . . ?
B15 B11 B16 B17 100.86(14) . . . . ?
B15 B11 B16 B20 37.84(12) . . . . ?
B15 B16 B17 B12 101.12(14) . . . . ?
B15 B16 B17 B13 63.93(16) . . . . ?
B15 B16 B17 B18 0.78(17) . . . . ?
B15 B16 B17 B20 -37.11(12) . . . . ?
B15 B16 B20 B17 138.46(14) . . . . ?
B15 B16 B20 B18 100.75(14) . . . . ?
B15 B16 B20 B19 37.51(12) . . . . ?
B15 B19 B20 B16 -37.49(12) . . . . ?
B15 B19 B20 B17 -101.05(14) . . . . ?
B15 B19 B20 B18 -138.30(13) . . . . ?
B16 B11 B12 C43 136.58(13) . . . . ?
B16 B11 B12 B13 101.60(14) . . . . ?
B16 B11 B12 B17 37.99(12) . . . . ?
B16 B11 B15 C52 -135.64(13) . . . . ?
B16 B11 B15 B19 -101.02(14) . . . . ?
B16 B11 B15 B20 -37.94(12) . . . . ?
B16 B12 B13 C43 98.37(13) . . . . ?
B16 B12 B13 B14 62.97(16) . . . . ?
B16 B12 B13 B17 -37.57(12) . . . . ?
B16 B12 B13 B18 0.00(16) . . . . ?
B16 B12 B17 B13 138.37(13) . . . . ?
B16 B12 B17 B18 100.98(14) . . . . ?
B16 B12 B17 B20 37.35(12) . . . . ?
B16 B15 B19 C52 -97.95(13) . . . . ?
B16 B15 B19 B14 -62.92(15) . . . . ?
B16 B15 B19 B18 0.10(17) . . . . ?
B16 B15 B19 B20 37.68(12) . . . . ?
B16 B15 B20 B17 -37.27(13) . . . . ?
B16 B15 B20 B18 -100.67(14) . . . . ?
B16 B15 B20 B19 -137.89(14) . . . . ?
B16 B17 B18 B13 100.65(14) . . . . ?
B16 B17 B18 B14 62.80(16) . . . . ?
B16 B17 B18 B19 -0.72(17) . . . . ?
B16 B17 B18 B20 -37.79(12) . . . . ?
B16 B17 B20 B15 37.13(12) . . . . ?
B16 B17 B20 B18 137.73(13) . . . . ?
B16 B17 B20 B19 100.50(14) . . . . ?
B17 B12 B13 C43 135.95(13) . . . . ?
B17 B12 B13 B14 100.54(14) . . . . ?
B17 B12 B13 B18 37.57(12) . . . . ?
B17 B12 B16 B11 -137.59(13) . . . . ?
B17 B12 B16 B15 -100.52(14) . . . . ?
B17 B12 B16 B20 -37.15(12) . . . . ?
B17 B13 B14 C43 97.95(13) . . . . ?
B17 B13 B14 C52 60.87(15) . . . . ?
B17 B13 B14 B18 -37.85(12) . . . . ?
B17 B13 B14 B19 -0.46(16) . . . . ?
B17 B13 B18 B14 137.54(13) . . . . ?
B17 B13 B18 B19 100.27(14) . . . . ?
B17 B13 B18 B20 37.08(12) . . . . ?
B17 B16 B20 B15 -138.46(14) . . . . ?
B17 B16 B20 B18 -37.71(12) . . . . ?
B17 B16 B20 B19 -100.95(14) . . . . ?
B17 B18 B19 C52 62.44(16) . . . . ?
B17 B18 B19 B14 100.75(14) . . . . ?
B17 B18 B19 B15 0.39(17) . . . . ?
B17 B18 B19 B20 -37.11(12) . . . . ?
B17 B18 B20 B15 101.07(14) . . . . ?
B17 B18 B20 B16 37.82(12) . . . . ?
B17 B18 B20 B19 138.29(13) . . . . ?
B18 B13 B14 C43 135.80(13) . . . . ?
B18 B13 B14 C52 98.72(13) . . . . ?
B18 B13 B14 B19 37.39(12) . . . . ?
B18 B13 B17 B12 -137.94(13) . . . . ?
B18 B13 B17 B16 -100.81(14) . . . . ?
B18 B13 B17 B20 -37.31(12) . . . . ?
B18 B14 B19 C52 136.20(13) . . . . ?
B18 B14 B19 B15 101.35(14) . . . . ?
B18 B14 B19 B20 37.78(12) . . . . ?
B18 B17 B20 B15 -100.60(14) . . . . ?
B18 B17 B20 B16 -137.73(13) . . . . ?
B18 B17 B20 B19 -37.23(12) . . . . ?
B18 B19 B20 B15 138.30(13) . . . . ?
B18 B19 B20 B16 100.81(14) . . . . ?
B18 B19 B20 B17 37.25(12) . . . . ?
B19 C52 C53 C54 144.42(16) . . . . ?
B19 C52 C53 C58 -35.2(2) . . . . ?
B19 C52 B11 C43 100.71(13) . . . . ?
B19 C52 B11 B12 64.37(15) . . . . ?
B19 C52 B11 B15 -37.88(12) . . . . ?
B19 C52 B11 B16 1.40(16) . . . . ?
B19 C52 B14 C43 -138.13(12) . . . . ?
B19 C52 B14 B13 -101.75(14) . . . . ?
B19 C52 B14 B18 -38.63(11) . . . . ?
B19 C52 B15 B11 140.41(12) . . . . ?
B19 C52 B15 B16 101.55(13) . . . . ?
B19 C52 B15 B20 38.84(12) . . . . ?
B19 B14 B18 B13 -138.50(13) . . . . ?
B19 B14 B18 B17 -100.56(14) . . . . ?
B19 B14 B18 B20 -37.46(12) . . . . ?
B19 B15 B16 B11 99.91(13) . . . . ?
B19 B15 B16 B12 62.67(16) . . . . ?
B19 B15 B16 B17 -0.54(17) . . . . ?
B19 B15 B16 B20 -37.56(12) . . . . ?
B19 B15 B20 B16 137.89(14) . . . . ?
B19 B15 B20 B17 100.62(14) . . . . ?
B19 B15 B20 B18 37.22(12) . . . . ?
B19 B18 B20 B15 -37.23(12) . . . . ?
B19 B18 B20 B16 -100.47(14) . . . . ?
B19 B18 B20 B17 -138.29(13) . . . . ?
B20 B15 B16 B11 137.48(13) . . . . ?
B20 B15 B16 B12 100.23(14) . . . . ?
B20 B15 B16 B17 37.02(13) . . . . ?
B20 B15 B19 C52 -135.63(13) . . . . ?
B20 B15 B19 B14 -100.61(14) . . . . ?
B20 B15 B19 B18 -37.59(12) . . . . ?
B20 B16 B17 B12 138.23(13) . . . . ?
B20 B16 B17 B13 101.04(14) . . . . ?
B20 B16 B17 B18 37.89(13) . . . . ?
B20 B17 B18 B13 138.45(13) . . . . ?
B20 B17 B18 B14 100.59(14) . . . . ?
B20 B17 B18 B19 37.07(12) . . . . ?
B20 B18 B19 C52 99.54(13) . . . . ?
B20 B18 B19 B14 137.86(13) . . . . ?
B20 B18 B19 B15 37.49(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20220705_zh_ny_a3_298k_0m
_database_code_depnum_ccdc_archive 'CCDC 2184823'
loop_
_audit_author_name
_audit_author_address
A-three-eity
;NJUPT
China
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H48 B10 Br N'
_chemical_formula_sum            'C41 H48 B10 Br N'
_chemical_formula_weight         742.81
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1406(13)
_cell_length_b                   20.4176(18)
_cell_length_c                   15.4246(14)
_cell_angle_alpha                90
_cell_angle_beta                 114.323(4)
_cell_angle_gamma                90
_cell_volume                     4058.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      67.534
_cell_measurement_theta_min      3.574
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.4672
_exptl_absorpt_correction_T_min  0.3740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8005.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35869
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.536
_diffrn_reflns_theta_min         3.573
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5987
_reflns_number_total             7386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.079
_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/[σ²(Fo²)+(0.0629P)²+1.2849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C26(H26), C30(H30), C31(H31), C33(H33)
1.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C41(H41A,H41B,H41C)
1.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4A), B5(H5A), B6(H6), B7(H7A), B8(H8A), B9(H9),
 B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.97441(2) 0.64287(2) 0.40196(2) 0.08063(14) Uani 1 1 d . . . . .
N1 N 0.35077(19) 0.37106(10) -0.03729(13) 0.0651(6) Uani 1 1 d . . . . .
C1 C 0.50859(17) 0.26700(10) 0.41418(13) 0.0456(4) Uani 1 1 d . . . . .
C2 C 0.39067(17) 0.26049(10) 0.31669(14) 0.0474(5) Uani 1 1 d . . . . .
C3 C 0.38149(16) 0.29031(10) 0.22473(14) 0.0464(5) Uani 1 1 d . . . . .
C4 C 0.3943(2) 0.35700(10) 0.21500(16) 0.0581(6) Uani 1 1 d . . . . .
H4 H 0.408908 0.384448 0.267052 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3860(2) 0.38324(12) 0.13006(16) 0.0627(6) Uani 1 1 d . . . . .
H5 H 0.396481 0.427887 0.125858 0.075 Uiso 1 1 calc R U . . .
C6 C 0.36190(19) 0.34350(11) 0.04990(15) 0.0538(5) Uani 1 1 d . . . . .
C7 C 0.34976(18) 0.27703(11) 0.05980(15) 0.0541(5) Uani 1 1 d . . . . .
H7 H 0.334675 0.249574 0.007678 0.065 Uiso 1 1 calc R U . . .
C8 C 0.35960(17) 0.25080(10) 0.14532(14) 0.0497(5) Uani 1 1 d . . . . .
H8 H 0.351469 0.205931 0.150078 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3763(2) 0.33438(12) -0.10278(16) 0.0602(6) Uani 1 1 d . . . . .
C10 C 0.4647(3) 0.29654(15) -0.0722(2) 0.0801(8) Uani 1 1 d . . . . .
H10 H 0.509412 0.295004 -0.007973 0.096 Uiso 1 1 calc R U . . .
C11 C 0.4865(3) 0.26048(17) -0.1388(3) 0.1046(12) Uani 1 1 d . . . . .
H11 H 0.545237 0.234118 -0.119206 0.126 Uiso 1 1 calc R U . . .
C12 C 0.4200(4) 0.26423(18) -0.2342(3) 0.1122(14) Uani 1 1 d . . . . .
H12 H 0.434124 0.240096 -0.278645 0.135 Uiso 1 1 calc R U . . .
C13 C 0.3353(3) 0.30252(17) -0.2631(2) 0.0965(11) Uani 1 1 d . . . . .
H13 H 0.292090 0.305263 -0.327560 0.116 Uiso 1 1 calc R U . . .
C14 C 0.3115(3) 0.33752(14) -0.19905(17) 0.0735(7) Uani 1 1 d . . . . .
H14 H 0.252125 0.363360 -0.219960 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3207(2) 0.43813(12) -0.05823(15) 0.0617(6) Uani 1 1 d . . . . .
C16 C 0.3767(2) 0.47985(14) -0.08882(19) 0.0739(7) Uani 1 1 d . . . . .
H16 H 0.433707 0.464238 -0.097884 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3485(3) 0.54530(15) -0.1063(2) 0.0932(10) Uani 1 1 d . . . . .
H17 H 0.385806 0.573073 -0.128391 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2668(3) 0.56897(17) -0.0913(2) 0.0990(11) Uani 1 1 d . . . . .
H18 H 0.249945 0.613206 -0.100657 0.119 Uiso 1 1 calc R U . . .
C19 C 0.2094(3) 0.52784(18) -0.0624(2) 0.0992(11) Uani 1 1 d . . . . .
H19 H 0.152682 0.544018 -0.053338 0.119 Uiso 1 1 calc R U . . .
C20 C 0.2351(3) 0.46206(15) -0.0465(2) 0.0818(8) Uani 1 1 d . . . . .
H20 H 0.194839 0.434071 -0.028073 0.098 Uiso 1 1 calc R U . . .
C21 C 0.59213(16) 0.30797(9) 0.40457(13) 0.0440(4) Uani 1 1 d . . . . .
C22 C 0.64311(17) 0.28959(10) 0.34818(15) 0.0493(5) Uani 1 1 d . . . . .
H22 H 0.627201 0.249706 0.316256 0.059 Uiso 1 1 calc R U . . .
C23 C 0.71752(18) 0.32997(11) 0.33884(15) 0.0515(5) Uani 1 1 d . . . . .
H23 H 0.751575 0.317052 0.301371 0.062 Uiso 1 1 calc R U . . .
C24 C 0.74051(16) 0.38956(10) 0.38575(14) 0.0459(4) Uani 1 1 d . . . . .
C25 C 0.69021(16) 0.40795(10) 0.44304(14) 0.0457(4) Uani 1 1 d . . . . .
C26 C 0.61724(17) 0.36761(10) 0.45261(14) 0.0475(5) Uani 1 1 d . . . . .
H26 H 0.584493 0.380193 0.491325 0.057 Uiso 1 1 calc R U . . .
C27 C 0.72335(17) 0.47545(10) 0.48579(15) 0.0489(5) Uani 1 1 d . . . . .
C28 C 0.79790(16) 0.49456(10) 0.44171(14) 0.0488(5) Uani 1 1 d . . . . .
C29 C 0.80856(16) 0.44406(11) 0.38570(14) 0.0483(5) Uani 1 1 d . . . . .
C30 C 0.87113(18) 0.45181(12) 0.33674(17) 0.0591(6) Uani 1 1 d . . . . .
H30 H 0.879752 0.417651 0.300770 0.071 Uiso 1 1 calc R U . . .
C31 C 0.92042(19) 0.51122(13) 0.34240(18) 0.0652(6) Uani 1 1 d . . . . .
H31 H 0.961813 0.517472 0.309345 0.078 Uiso 1 1 calc R U . . .
C32 C 0.90814(18) 0.56111(12) 0.39703(17) 0.0586(6) Uani 1 1 d . . . . .
C33 C 0.84707(18) 0.55397(11) 0.44727(16) 0.0550(5) Uani 1 1 d . . . . .
H33 H 0.839345 0.588143 0.483691 0.066 Uiso 1 1 calc R U . . .
C34 C 0.63062(18) 0.52221(11) 0.45412(17) 0.0567(5) Uani 1 1 d . . . . .
H34A H 0.584047 0.507862 0.482146 0.068 Uiso 1 1 calc R U . . .
H34B H 0.655478 0.565514 0.478912 0.068 Uiso 1 1 calc R U . . .
C35 C 0.5694(2) 0.52718(13) 0.3466(2) 0.0690(7) Uani 1 1 d . . . . .
H35A H 0.613647 0.546344 0.319208 0.083 Uiso 1 1 calc R U . . .
H35B H 0.551140 0.483372 0.320746 0.083 Uiso 1 1 calc R U . . .
C36 C 0.4740(3) 0.5664(2) 0.3174(3) 0.1054(12) Uani 1 1 d . . . . .
H36A H 0.492581 0.610094 0.343772 0.126 Uiso 1 1 calc R U . . .
H36B H 0.430062 0.547141 0.345001 0.126 Uiso 1 1 calc R U . . .
C37 C 0.4134(3) 0.57219(19) 0.2135(3) 0.1133(13) Uani 1 1 d . . . . .
H37A H 0.459406 0.581108 0.183407 0.170 Uiso 1 1 calc R U . . .
H37B H 0.364249 0.607290 0.200480 0.170 Uiso 1 1 calc R U . . .
H37C H 0.377096 0.531915 0.189223 0.170 Uiso 1 1 calc R U . . .
C38 C 0.77731(19) 0.46780(11) 0.59584(16) 0.0573(5) Uani 1 1 d . . . . .
H38A H 0.729236 0.445774 0.616311 0.069 Uiso 1 1 calc R U . . .
H38B H 0.836601 0.439081 0.610768 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8144(2) 0.52920(14) 0.65452(18) 0.0740(7) Uani 1 1 d . . . . .
H39A H 0.756774 0.559354 0.639442 0.089 Uiso 1 1 calc R U . . .
H39B H 0.866804 0.550360 0.638903 0.089 Uiso 1 1 calc R U . . .
C40 C 0.8598(3) 0.51329(18) 0.7605(2) 0.0966(10) Uani 1 1 d . . . . .
H40A H 0.809083 0.487883 0.773403 0.116 Uiso 1 1 calc R U . . .
H40B H 0.920305 0.485709 0.775028 0.116 Uiso 1 1 calc R U . . .
C41 C 0.8894(5) 0.5678(2) 0.8235(3) 0.163(2) Uani 1 1 d . . . . .
H41A H 0.940007 0.593424 0.812024 0.245 Uiso 1 1 calc R U . . .
H41B H 0.918744 0.552407 0.888055 0.245 Uiso 1 1 calc R U . . .
H41C H 0.829564 0.594210 0.812939 0.245 Uiso 1 1 calc R U . . .
B1 B 0.4012(2) 0.31092(12) 0.40937(17) 0.0502(6) Uani 1 1 d . . . . .
H1 H 0.395408 0.364571 0.402842 0.060 Uiso 1 1 calc R U . . .
B2 B 0.4877(2) 0.27116(12) 0.51543(17) 0.0547(6) Uani 1 1 d . . . . .
H2 H 0.537558 0.299036 0.578876 0.066 Uiso 1 1 calc R U . . .
B3 B 0.5325(3) 0.19781(12) 0.48311(19) 0.0594(7) Uani 1 1 d . . . . .
H3 H 0.610406 0.177833 0.524934 0.071 Uiso 1 1 calc R U . . .
B4 B 0.4724(2) 0.19324(12) 0.35665(18) 0.0543(6) Uani 1 1 d . . . . .
H4A H 0.512072 0.171027 0.315778 0.065 Uiso 1 1 calc R U . . .
B5 B 0.3363(3) 0.18650(14) 0.3204(2) 0.0627(7) Uani 1 1 d . . . . .
H5A H 0.287347 0.158745 0.256471 0.075 Uiso 1 1 calc R U . . .
B6 B 0.2913(2) 0.25982(15) 0.3530(2) 0.0618(7) Uani 1 1 d . . . . .
H6 H 0.213504 0.279785 0.310905 0.074 Uiso 1 1 calc R U . . .
B7 B 0.3517(3) 0.26581(14) 0.4790(2) 0.0638(7) Uani 1 1 d . . . . .
H7A H 0.312843 0.290114 0.519087 0.077 Uiso 1 1 calc R U . . .
B8 B 0.4308(3) 0.19571(14) 0.5234(2) 0.0686(8) Uani 1 1 d . . . . .
H8A H 0.442537 0.173943 0.592334 0.082 Uiso 1 1 calc R U . . .
B9 B 0.4226(3) 0.14690(13) 0.4253(2) 0.0671(8) Uani 1 1 d . . . . .
H9 H 0.429481 0.093226 0.429825 0.080 Uiso 1 1 calc R U . . .
B10 B 0.3114(3) 0.18828(15) 0.4241(2) 0.0708(8) Uani 1 1 d . . . . .
H10A H 0.246034 0.161483 0.428510 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C32 1.900(2) . ?
N1 C6 1.406(3) . ?
N1 C9 1.419(3) . ?
N1 C15 1.431(3) . ?
C1 C2 1.730(3) . ?
C1 C21 1.504(3) . ?
C1 B1 1.739(3) . ?
C1 B2 1.707(3) . ?
C1 B3 1.716(3) . ?
C1 B4 1.716(3) . ?
C2 C3 1.499(3) . ?
C2 B1 1.718(3) . ?
C2 B4 1.736(3) . ?
C2 B5 1.707(3) . ?
C2 B6 1.714(3) . ?
C3 C4 1.390(3) . ?
C3 C8 1.391(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(3) . ?
C6 C7 1.384(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(4) . ?
C9 C14 1.388(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.344(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(4) . ?
C15 C20 1.384(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.357(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(3) . ?
C21 C26 1.393(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 C25 1.395(3) . ?
C24 C29 1.471(3) . ?
C25 C26 1.375(3) . ?
C25 C27 1.516(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.522(3) . ?
C27 C34 1.530(3) . ?
C27 C38 1.556(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.383(3) . ?
C29 C30 1.389(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(4) . ?
C32 C33 1.385(3) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.526(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.471(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.478(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.508(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.525(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.421(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
B1 H1 1.1000 . ?
B1 B2 1.784(4) . ?
B1 B6 1.774(4) . ?
B1 B7 1.764(3) . ?
B2 H2 1.1000 . ?
B2 B3 1.776(4) . ?
B2 B7 1.772(4) . ?
B2 B8 1.766(4) . ?
B3 H3 1.1000 . ?
B3 B4 1.780(4) . ?
B3 B8 1.788(4) . ?
B3 B9 1.775(4) . ?
B4 H4A 1.1000 . ?
B4 B5 1.775(4) . ?
B4 B9 1.768(4) . ?
B5 H5A 1.1000 . ?
B5 B6 1.778(4) . ?
B5 B9 1.770(4) . ?
B5 B10 1.774(4) . ?
B6 H6 1.1000 . ?
B6 B7 1.776(4) . ?
B6 B10 1.778(4) . ?
B7 H7A 1.1000 . ?
B7 B8 1.771(5) . ?
B7 B10 1.775(4) . ?
B8 H8A 1.1000 . ?
B8 B9 1.776(4) . ?
B8 B10 1.757(5) . ?
B9 H9 1.1000 . ?
B9 B10 1.778(5) . ?
B10 H10A 1.1000 . ?

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
C6 N1 C9 120.59(19) . . ?
C6 N1 C15 120.31(18) . . ?
C9 N1 C15 118.94(18) . . ?
C2 C1 B1 59.36(13) . . ?
C21 C1 C2 118.17(15) . . ?
C21 C1 B1 114.63(16) . . ?
C21 C1 B2 120.08(17) . . ?
C21 C1 B3 123.81(19) . . ?
C21 C1 B4 121.10(17) . . ?
B2 C1 C2 109.35(17) . . ?
B2 C1 B1 62.37(14) . . ?
B2 C1 B3 62.51(14) . . ?
B2 C1 B4 112.94(16) . . ?
B3 C1 C2 110.42(16) . . ?
B3 C1 B1 113.39(17) . . ?
B4 C1 C2 60.50(13) . . ?
B4 C1 B1 111.18(18) . . ?
B4 C1 B3 62.51(14) . . ?
C1 C2 B4 59.33(13) . . ?
C3 C2 C1 117.89(16) . . ?
C3 C2 B1 119.20(17) . . ?
C3 C2 B4 116.28(17) . . ?
C3 C2 B5 121.78(17) . . ?
C3 C2 B6 123.33(19) . . ?
B1 C2 C1 60.57(13) . . ?
B1 C2 B4 111.21(17) . . ?
B5 C2 C1 108.98(17) . . ?
B5 C2 B1 112.85(16) . . ?
B5 C2 B4 62.06(16) . . ?
B5 C2 B6 62.64(15) . . ?
B6 C2 C1 110.05(16) . . ?
B6 C2 B1 62.24(14) . . ?
B6 C2 B4 113.14(18) . . ?
C4 C3 C2 122.40(18) . . ?
C4 C3 C8 117.69(19) . . ?
C8 C3 C2 119.91(18) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 N1 120.3(2) . . ?
C7 C6 N1 121.9(2) . . ?
C7 C6 C5 117.9(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.26(19) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.1(2) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 N1 120.9(2) . . ?
C10 C9 C14 119.9(2) . . ?
C14 C9 N1 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C16 C15 N1 120.8(2) . . ?
C16 C15 C20 119.0(3) . . ?
C20 C15 N1 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.9(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C1 122.84(18) . . ?
C22 C21 C26 118.96(19) . . ?
C26 C21 C1 118.18(17) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.95(19) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.48(19) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 119.77(19) . . ?
C23 C24 C29 132.64(19) . . ?
C25 C24 C29 107.52(18) . . ?
C24 C25 C27 111.91(18) . . ?
C26 C25 C24 120.52(19) . . ?
C26 C25 C27 127.52(18) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.31(18) . . ?
C25 C26 H26 119.8 . . ?
C25 C27 C28 100.70(16) . . ?
C25 C27 C34 110.95(18) . . ?
C25 C27 C38 107.94(17) . . ?
C28 C27 C34 110.95(18) . . ?
C28 C27 C38 113.23(18) . . ?
C34 C27 C38 112.43(18) . . ?
C29 C28 C27 111.06(18) . . ?
C33 C28 C27 128.3(2) . . ?
C33 C28 C29 120.51(19) . . ?
C28 C29 C24 108.76(18) . . ?
C30 C29 C24 130.5(2) . . ?
C30 C29 C28 120.6(2) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.9(2) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 Br1 119.32(18) . . ?
C31 C32 C33 121.9(2) . . ?
C33 C32 Br1 118.74(19) . . ?
C28 C33 C32 118.1(2) . . ?
C28 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C27 C34 H34A 108.6 . . ?
C27 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C27 114.61(19) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.0(2) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
C35 C36 C37 115.1(3) . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C38 H38A 107.9 . . ?
C27 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C39 C38 C27 117.7(2) . . ?
C39 C38 H38A 107.9 . . ?
C39 C38 H38B 107.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 C40 110.8(2) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C39 C40 H40A 108.2 . . ?
C39 C40 H40B 108.2 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 C39 116.2(3) . . ?
C41 C40 H40A 108.2 . . ?
C41 C40 H40B 108.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 B1 H1 123.2 . . ?
C1 B1 B2 57.93(13) . . ?
C1 B1 B6 106.92(18) . . ?
C1 B1 B7 105.27(19) . . ?
C2 B1 C1 60.07(12) . . ?
C2 B1 H1 122.9 . . ?
C2 B1 B2 106.37(17) . . ?
C2 B1 B6 58.77(14) . . ?
C2 B1 B7 105.88(17) . . ?
B2 B1 H1 122.3 . . ?
B6 B1 H1 121.6 . . ?
B6 B1 B2 108.26(19) . . ?
B7 B1 H1 122.9 . . ?
B7 B1 B2 59.90(16) . . ?
B7 B1 B6 60.26(15) . . ?
C1 B2 B1 59.70(13) . . ?
C1 B2 H2 123.5 . . ?
C1 B2 B3 59.00(13) . . ?
C1 B2 B7 106.33(18) . . ?
C1 B2 B8 106.02(17) . . ?
B1 B2 H2 121.8 . . ?
B3 B2 B1 108.40(17) . . ?
B3 B2 H2 121.0 . . ?
B7 B2 B1 59.48(15) . . ?
B7 B2 H2 121.9 . . ?
B7 B2 B3 109.0(2) . . ?
B8 B2 B1 107.5(2) . . ?
B8 B2 H2 122.2 . . ?
B8 B2 B3 60.63(16) . . ?
B8 B2 B7 60.08(18) . . ?
C1 B3 B2 58.49(13) . . ?
C1 B3 H3 124.3 . . ?
C1 B3 B4 58.74(13) . . ?
C1 B3 B8 104.7(2) . . ?
C1 B3 B9 105.2(2) . . ?
B2 B3 H3 122.3 . . ?
B2 B3 B4 106.68(19) . . ?
B2 B3 B8 59.42(15) . . ?
B4 B3 H3 122.3 . . ?
B4 B3 B8 106.8(2) . . ?
B8 B3 H3 122.8 . . ?
B9 B3 B2 107.2(2) . . ?
B9 B3 H3 122.4 . . ?
B9 B3 B4 59.63(15) . . ?
B9 B3 B8 59.78(17) . . ?
C1 B4 C2 60.17(13) . . ?
C1 B4 B3 58.75(13) . . ?
C1 B4 H4A 123.0 . . ?
C1 B4 B5 106.56(18) . . ?
C1 B4 B9 105.53(17) . . ?
C2 B4 B3 107.18(17) . . ?
C2 B4 H4A 123.0 . . ?
C2 B4 B5 58.17(15) . . ?
C2 B4 B9 105.4(2) . . ?
B3 B4 H4A 121.5 . . ?
B5 B4 B3 108.4(2) . . ?
B5 B4 H4A 122.1 . . ?
B9 B4 B3 60.04(16) . . ?
B9 B4 H4A 123.1 . . ?
B9 B4 B5 59.96(17) . . ?
C2 B5 B4 59.77(14) . . ?
C2 B5 H5A 123.5 . . ?
C2 B5 B6 58.87(14) . . ?
C2 B5 B9 106.51(19) . . ?
C2 B5 B10 105.75(18) . . ?
B4 B5 H5A 121.5 . . ?
B4 B5 B6 108.25(18) . . ?
B6 B5 H5A 121.4 . . ?
B9 B5 B4 59.83(17) . . ?
B9 B5 H5A 121.7 . . ?
B9 B5 B6 108.5(2) . . ?
B9 B5 B10 60.22(18) . . ?
B10 B5 B4 107.8(2) . . ?
B10 B5 H5A 122.3 . . ?
B10 B5 B6 60.06(16) . . ?
C2 B6 B1 58.99(13) . . ?
C2 B6 B5 58.49(14) . . ?
C2 B6 H6 124.0 . . ?
C2 B6 B7 105.5(2) . . ?
C2 B6 B10 105.3(2) . . ?
B1 B6 B5 106.9(2) . . ?
B1 B6 H6 122.2 . . ?
B1 B6 B7 59.60(15) . . ?
B1 B6 B10 107.2(2) . . ?
B5 B6 H6 122.1 . . ?
B7 B6 B5 107.5(2) . . ?
B7 B6 H6 122.3 . . ?
B7 B6 B10 59.92(16) . . ?
B10 B6 B5 59.87(17) . . ?
B10 B6 H6 122.4 . . ?
B1 B7 B2 60.62(15) . . ?
B1 B7 B6 60.14(15) . . ?
B1 B7 H7A 121.5 . . ?
B1 B7 B8 108.2(2) . . ?
B1 B7 B10 107.77(18) . . ?
B2 B7 B6 108.73(18) . . ?
B2 B7 H7A 121.5 . . ?
B2 B7 B10 107.4(2) . . ?
B6 B7 H7A 121.3 . . ?
B8 B7 B2 59.81(17) . . ?
B8 B7 B6 108.1(2) . . ?
B8 B7 H7A 121.9 . . ?
B8 B7 B10 59.41(18) . . ?
B10 B7 B6 60.09(16) . . ?
B10 B7 H7A 122.3 . . ?
B2 B8 B3 59.95(15) . . ?
B2 B8 B7 60.11(16) . . ?
B2 B8 H8A 121.9 . . ?
B2 B8 B9 107.56(18) . . ?
B3 B8 H8A 121.5 . . ?
B7 B8 B3 108.46(18) . . ?
B7 B8 H8A 121.4 . . ?
B7 B8 B9 108.3(2) . . ?
B9 B8 B3 59.76(17) . . ?
B9 B8 H8A 121.9 . . ?
B10 B8 B2 108.5(2) . . ?
B10 B8 B3 108.72(19) . . ?
B10 B8 B7 60.40(18) . . ?
B10 B8 H8A 121.1 . . ?
B10 B8 B9 60.44(19) . . ?
B3 B9 B8 60.46(17) . . ?
B3 B9 H9 121.0 . . ?
B3 B9 B10 108.3(2) . . ?
B4 B9 B3 60.33(15) . . ?
B4 B9 B5 60.21(16) . . ?
B4 B9 B8 107.92(18) . . ?
B4 B9 H9 121.6 . . ?
B4 B9 B10 108.0(2) . . ?
B5 B9 B3 108.86(18) . . ?
B5 B9 B8 107.5(2) . . ?
B5 B9 H9 121.5 . . ?
B5 B9 B10 60.01(18) . . ?
B8 B9 H9 122.1 . . ?
B8 B9 B10 59.26(19) . . ?
B10 B9 H9 121.9 . . ?
B5 B10 B6 60.08(16) . . ?
B5 B10 B7 107.73(18) . . ?
B5 B10 B9 59.78(17) . . ?
B5 B10 H10A 121.9 . . ?
B6 B10 B9 108.21(19) . . ?
B6 B10 H10A 121.4 . . ?
B7 B10 B6 59.98(16) . . ?
B7 B10 B9 108.1(2) . . ?
B7 B10 H10A 121.8 . . ?
B8 B10 B5 108.2(2) . . ?
B8 B10 B6 108.6(2) . . ?
B8 B10 B7 60.20(18) . . ?
B8 B10 B9 60.30(18) . . ?
B8 B10 H10A 121.3 . . ?
B9 B10 H10A 121.7 . . ?

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
Br1 C32 C33 C28 178.92(17) . . . . ?
N1 C6 C7 C8 -179.2(2) . . . . ?
N1 C9 C10 C11 179.2(3) . . . . ?
N1 C9 C14 C13 179.9(3) . . . . ?
N1 C15 C16 C17 -178.1(3) . . . . ?
N1 C15 C20 C19 176.8(3) . . . . ?
C1 C2 C3 C4 -61.7(3) . . . . ?
C1 C2 C3 C8 118.2(2) . . . . ?
C1 C2 B1 B2 -36.13(15) . . . . ?
C1 C2 B1 B6 -137.88(18) . . . . ?
C1 C2 B1 B7 -98.8(2) . . . . ?
C1 C2 B4 B3 36.56(16) . . . . ?
C1 C2 B4 B5 137.95(17) . . . . ?
C1 C2 B4 B9 99.36(18) . . . . ?
C1 C2 B5 B4 -37.53(15) . . . . ?
C1 C2 B5 B6 103.31(18) . . . . ?
C1 C2 B5 B9 1.3(2) . . . . ?
C1 C2 B5 B10 64.2(2) . . . . ?
C1 C2 B6 B1 38.45(17) . . . . ?
C1 C2 B6 B5 -101.60(19) . . . . ?
C1 C2 B6 B7 -0.3(2) . . . . ?
C1 C2 B6 B10 -62.7(2) . . . . ?
C1 C21 C22 C23 177.9(2) . . . . ?
C1 C21 C26 C25 -177.45(19) . . . . ?
C1 B1 B2 B3 -34.62(17) . . . . ?
C1 B1 B2 B7 -136.26(18) . . . . ?
C1 B1 B2 B8 -98.69(19) . . . . ?
C1 B1 B6 C2 -37.41(15) . . . . ?
C1 B1 B6 B5 -2.5(2) . . . . ?
C1 B1 B6 B7 98.2(2) . . . . ?
C1 B1 B6 B10 60.4(2) . . . . ?
C1 B1 B7 B2 37.40(16) . . . . ?
C1 B1 B7 B6 -101.04(19) . . . . ?
C1 B1 B7 B8 -0.2(2) . . . . ?
C1 B1 B7 B10 -63.0(3) . . . . ?
C1 B2 B3 B4 -35.00(17) . . . . ?
C1 B2 B3 B8 -135.0(2) . . . . ?
C1 B2 B3 B9 -97.62(19) . . . . ?
C1 B2 B7 B1 -38.46(16) . . . . ?
C1 B2 B7 B6 -1.0(3) . . . . ?
C1 B2 B7 B8 99.40(19) . . . . ?
C1 B2 B7 B10 62.5(2) . . . . ?
C1 B2 B8 B3 39.07(18) . . . . ?
C1 B2 B8 B7 -99.9(2) . . . . ?
C1 B2 B8 B9 1.6(3) . . . . ?
C1 B2 B8 B10 -62.3(3) . . . . ?
C1 B3 B4 C2 -37.19(16) . . . . ?
C1 B3 B4 B5 -98.58(19) . . . . ?
C1 B3 B4 B9 -135.3(2) . . . . ?
C1 B3 B8 B2 -38.52(17) . . . . ?
C1 B3 B8 B7 -1.7(2) . . . . ?
C1 B3 B8 B9 99.3(2) . . . . ?
C1 B3 B8 B10 62.4(2) . . . . ?
C1 B3 B9 B4 38.51(17) . . . . ?
C1 B3 B9 B5 1.5(3) . . . . ?
C1 B3 B9 B8 -98.4(2) . . . . ?
C1 B3 B9 B10 -62.2(2) . . . . ?
C1 B4 B5 C2 37.31(15) . . . . ?
C1 B4 B5 B6 2.6(2) . . . . ?
C1 B4 B5 B9 -98.67(19) . . . . ?
C1 B4 B5 B10 -60.9(2) . . . . ?
C1 B4 B9 B3 -38.59(19) . . . . ?
C1 B4 B9 B5 100.4(2) . . . . ?
C1 B4 B9 B8 0.1(3) . . . . ?
C1 B4 B9 B10 62.7(2) . . . . ?
C2 C1 C21 C22 -69.6(3) . . . . ?
C2 C1 C21 C26 108.7(2) . . . . ?
C2 C1 B1 B2 138.12(17) . . . . ?
C2 C1 B1 B6 36.83(15) . . . . ?
C2 C1 B1 B7 99.80(18) . . . . ?
C2 C1 B2 B1 -37.50(15) . . . . ?
C2 C1 B2 B3 103.53(18) . . . . ?
C2 C1 B2 B7 0.9(2) . . . . ?
C2 C1 B2 B8 63.7(2) . . . . ?
C2 C1 B3 B2 -101.82(18) . . . . ?
C2 C1 B3 B4 38.19(17) . . . . ?
C2 C1 B3 B8 -62.8(2) . . . . ?
C2 C1 B3 B9 -0.7(2) . . . . ?
C2 C1 B4 B3 -138.26(19) . . . . ?
C2 C1 B4 B5 -36.41(15) . . . . ?
C2 C1 B4 B9 -99.1(2) . . . . ?
C2 C3 C4 C5 179.7(2) . . . . ?
C2 C3 C8 C7 179.4(2) . . . . ?
C2 B1 B2 C1 37.09(15) . . . . ?
C2 B1 B2 B3 2.5(2) . . . . ?
C2 B1 B2 B7 -99.17(19) . . . . ?
C2 B1 B2 B8 -61.6(2) . . . . ?
C2 B1 B6 B5 34.91(17) . . . . ?
C2 B1 B6 B7 135.6(2) . . . . ?
C2 B1 B6 B10 97.8(2) . . . . ?
C2 B1 B7 B2 100.01(19) . . . . ?
C2 B1 B7 B6 -38.43(19) . . . . ?
C2 B1 B7 B8 62.4(2) . . . . ?
C2 B1 B7 B10 -0.4(3) . . . . ?
C2 B4 B5 B6 -34.70(16) . . . . ?
C2 B4 B5 B9 -135.98(18) . . . . ?
C2 B4 B5 B10 -98.2(2) . . . . ?
C2 B4 B9 B3 -101.26(19) . . . . ?
C2 B4 B9 B5 37.75(17) . . . . ?
C2 B4 B9 B8 -62.6(3) . . . . ?
C2 B4 B9 B10 0.0(2) . . . . ?
C2 B5 B6 B1 -35.12(17) . . . . ?
C2 B5 B6 B7 -97.8(2) . . . . ?
C2 B5 B6 B10 -135.6(2) . . . . ?
C2 B5 B9 B3 -1.7(3) . . . . ?
C2 B5 B9 B4 -38.77(17) . . . . ?
C2 B5 B9 B8 62.2(2) . . . . ?
C2 B5 B9 B10 99.0(2) . . . . ?
C2 B5 B10 B6 38.52(19) . . . . ?
C2 B5 B10 B7 0.7(3) . . . . ?
C2 B5 B10 B8 -62.9(3) . . . . ?
C2 B5 B10 B9 -100.3(2) . . . . ?
C2 B6 B7 B1 38.45(17) . . . . ?
C2 B6 B7 B2 0.8(3) . . . . ?
C2 B6 B7 B8 -62.6(2) . . . . ?
C2 B6 B7 B10 -99.0(2) . . . . ?
C2 B6 B10 B5 -38.24(18) . . . . ?
C2 B6 B10 B7 99.3(2) . . . . ?
C2 B6 B10 B8 62.5(2) . . . . ?
C2 B6 B10 B9 -1.4(3) . . . . ?
C3 C2 B1 C1 -107.5(2) . . . . ?
C3 C2 B1 B2 -143.59(19) . . . . ?
C3 C2 B1 B6 114.7(2) . . . . ?
C3 C2 B1 B7 153.8(2) . . . . ?
C3 C2 B4 C1 108.29(19) . . . . ?
C3 C2 B4 B3 144.85(19) . . . . ?
C3 C2 B4 B5 -113.8(2) . . . . ?
C3 C2 B4 B9 -152.35(18) . . . . ?
C3 C2 B5 B4 105.1(2) . . . . ?
C3 C2 B5 B6 -114.0(2) . . . . ?
C3 C2 B5 B9 143.9(2) . . . . ?
C3 C2 B5 B10 -153.1(2) . . . . ?
C3 C2 B6 B1 -108.3(2) . . . . ?
C3 C2 B6 B5 111.7(2) . . . . ?
C3 C2 B6 B7 -147.0(2) . . . . ?
C3 C2 B6 B10 150.6(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C3 C8 C7 -0.8(3) . . . . ?
C4 C5 C6 N1 178.3(2) . . . . ?
C4 C5 C6 C7 -1.8(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 N1 C9 C10 -42.8(4) . . . . ?
C6 N1 C9 C14 138.0(3) . . . . ?
C6 N1 C15 C16 128.9(3) . . . . ?
C6 N1 C15 C20 -50.2(4) . . . . ?
C6 C7 C8 C3 0.4(4) . . . . ?
C8 C3 C4 C5 -0.1(4) . . . . ?
C9 N1 C6 C5 149.2(3) . . . . ?
C9 N1 C6 C7 -30.8(4) . . . . ?
C9 N1 C15 C16 -46.6(4) . . . . ?
C9 N1 C15 C20 134.3(3) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C9 C14 C13 0.6(4) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C13 C14 C9 0.9(5) . . . . ?
C14 C9 C10 C11 -1.6(5) . . . . ?
C15 N1 C6 C5 -26.3(4) . . . . ?
C15 N1 C6 C7 153.8(2) . . . . ?
C15 N1 C9 C10 132.7(3) . . . . ?
C15 N1 C9 C14 -46.5(4) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C16 C15 C20 C19 -2.3(4) . . . . ?
C16 C17 C18 C19 -2.6(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C19 C20 C15 1.3(5) . . . . ?
C20 C15 C16 C17 1.0(4) . . . . ?
C21 C1 C2 C3 6.1(3) . . . . ?
C21 C1 C2 B1 -103.43(19) . . . . ?
C21 C1 C2 B4 111.7(2) . . . . ?
C21 C1 C2 B5 150.46(18) . . . . ?
C21 C1 C2 B6 -142.61(19) . . . . ?
C21 C1 B1 C2 109.40(17) . . . . ?
C21 C1 B1 B2 -112.49(19) . . . . ?
C21 C1 B1 B6 146.22(18) . . . . ?
C21 C1 B1 B7 -150.81(18) . . . . ?
C21 C1 B2 B1 103.9(2) . . . . ?
C21 C1 B2 B3 -115.1(2) . . . . ?
C21 C1 B2 B7 142.3(2) . . . . ?
C21 C1 B2 B8 -154.9(2) . . . . ?
C21 C1 B3 B2 109.4(2) . . . . ?
C21 C1 B3 B4 -110.6(2) . . . . ?
C21 C1 B3 B8 148.34(19) . . . . ?
C21 C1 B3 B9 -149.6(2) . . . . ?
C21 C1 B4 C2 -107.0(2) . . . . ?
C21 C1 B4 B3 114.8(2) . . . . ?
C21 C1 B4 B5 -143.40(19) . . . . ?
C21 C1 B4 B9 154.0(2) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C22 C23 C24 C29 -175.5(2) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C23 C24 C25 C27 -178.28(19) . . . . ?
C23 C24 C29 C28 176.3(2) . . . . ?
C23 C24 C29 C30 0.3(4) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C24 C25 C27 C28 1.9(2) . . . . ?
C24 C25 C27 C34 119.4(2) . . . . ?
C24 C25 C27 C38 -117.0(2) . . . . ?
C24 C29 C30 C31 173.8(2) . . . . ?
C25 C24 C29 C28 -0.6(2) . . . . ?
C25 C24 C29 C30 -176.6(2) . . . . ?
C25 C27 C28 C29 -2.3(2) . . . . ?
C25 C27 C28 C33 173.8(2) . . . . ?
C25 C27 C34 C35 -54.2(3) . . . . ?
C25 C27 C38 C39 -178.2(2) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
C26 C25 C27 C28 -175.6(2) . . . . ?
C26 C25 C27 C34 -58.0(3) . . . . ?
C26 C25 C27 C38 65.5(3) . . . . ?
C27 C25 C26 C21 176.8(2) . . . . ?
C27 C28 C29 C24 1.9(2) . . . . ?
C27 C28 C29 C30 178.4(2) . . . . ?
C27 C28 C33 C32 -176.8(2) . . . . ?
C27 C34 C35 C36 173.5(3) . . . . ?
C27 C38 C39 C40 176.9(2) . . . . ?
C28 C27 C34 C35 56.8(3) . . . . ?
C28 C27 C38 C39 71.2(3) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C29 C24 C25 C26 176.73(19) . . . . ?
C29 C24 C25 C27 -0.9(2) . . . . ?
C29 C28 C33 C32 -1.1(3) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 Br1 -178.83(19) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C28 0.2(4) . . . . ?
C33 C28 C29 C24 -174.57(19) . . . . ?
C33 C28 C29 C30 1.9(3) . . . . ?
C34 C27 C28 C29 -119.8(2) . . . . ?
C34 C27 C28 C33 56.3(3) . . . . ?
C34 C27 C38 C39 -55.5(3) . . . . ?
C34 C35 C36 C37 179.8(3) . . . . ?
C38 C27 C28 C29 112.7(2) . . . . ?
C38 C27 C28 C33 -71.2(3) . . . . ?
C38 C27 C34 C35 -175.2(2) . . . . ?
C38 C39 C40 C41 -174.8(4) . . . . ?
B1 C1 C2 C3 109.6(2) . . . . ?
B1 C1 C2 B4 -144.84(17) . . . . ?
B1 C1 C2 B5 -106.11(18) . . . . ?
B1 C1 C2 B6 -39.18(17) . . . . ?
B1 C1 C21 C22 -136.6(2) . . . . ?
B1 C1 C21 C26 41.7(2) . . . . ?
B1 C1 B2 B3 141.04(19) . . . . ?
B1 C1 B2 B7 38.36(17) . . . . ?
B1 C1 B2 B8 101.2(2) . . . . ?
B1 C1 B3 B2 -37.37(18) . . . . ?
B1 C1 B3 B4 102.63(19) . . . . ?
B1 C1 B3 B8 1.6(2) . . . . ?
B1 C1 B3 B9 63.7(2) . . . . ?
B1 C1 B4 C2 32.10(15) . . . . ?
B1 C1 B4 B3 -106.16(19) . . . . ?
B1 C1 B4 B5 -4.3(2) . . . . ?
B1 C1 B4 B9 -67.0(2) . . . . ?
B1 C2 C3 C4 8.4(3) . . . . ?
B1 C2 C3 C8 -171.76(19) . . . . ?
B1 C2 B4 C1 -32.55(16) . . . . ?
B1 C2 B4 B3 4.0(2) . . . . ?
B1 C2 B4 B5 105.41(18) . . . . ?
B1 C2 B4 B9 66.8(2) . . . . ?
B1 C2 B5 B4 -102.76(19) . . . . ?
B1 C2 B5 B6 38.1(2) . . . . ?
B1 C2 B5 B9 -64.0(2) . . . . ?
B1 C2 B5 B10 -1.0(3) . . . . ?
B1 C2 B6 B5 -140.0(2) . . . . ?
B1 C2 B6 B7 -38.74(18) . . . . ?
B1 C2 B6 B10 -101.1(2) . . . . ?
B1 B2 B3 C1 34.90(17) . . . . ?
B1 B2 B3 B4 -0.1(2) . . . . ?
B1 B2 B3 B8 -100.1(2) . . . . ?
B1 B2 B3 B9 -62.7(2) . . . . ?
B1 B2 B7 B6 37.42(18) . . . . ?
B1 B2 B7 B8 137.86(19) . . . . ?
B1 B2 B7 B10 101.0(2) . . . . ?
B1 B2 B8 B3 101.68(19) . . . . ?
B1 B2 B8 B7 -37.30(17) . . . . ?
B1 B2 B8 B9 64.2(3) . . . . ?
B1 B2 B8 B10 0.3(3) . . . . ?
B1 B6 B7 B2 -37.63(18) . . . . ?
B1 B6 B7 B8 -101.0(2) . . . . ?
B1 B6 B7 B10 -137.4(2) . . . . ?
B1 B6 B10 B5 -99.9(2) . . . . ?
B1 B6 B10 B7 37.66(19) . . . . ?
B1 B6 B10 B8 0.8(3) . . . . ?
B1 B6 B10 B9 -63.1(2) . . . . ?
B1 B7 B8 B2 37.98(17) . . . . ?
B1 B7 B8 B3 1.2(3) . . . . ?
B1 B7 B8 B9 -62.2(3) . . . . ?
B1 B7 B8 B10 -100.3(2) . . . . ?
B1 B7 B10 B5 -0.2(3) . . . . ?
B1 B7 B10 B6 -38.0(2) . . . . ?
B1 B7 B10 B8 101.0(2) . . . . ?
B1 B7 B10 B9 63.0(3) . . . . ?
B2 C1 C2 C3 148.40(18) . . . . ?
B2 C1 C2 B1 38.82(16) . . . . ?
B2 C1 C2 B4 -106.02(18) . . . . ?
B2 C1 C2 B5 -67.3(2) . . . . ?
B2 C1 C2 B6 -0.4(2) . . . . ?
B2 C1 C21 C22 152.3(2) . . . . ?
B2 C1 C21 C26 -29.4(3) . . . . ?
B2 C1 B1 C2 -138.12(17) . . . . ?
B2 C1 B1 B6 -101.29(19) . . . . ?
B2 C1 B1 B7 -38.32(17) . . . . ?
B2 C1 B3 B4 140.0(2) . . . . ?
B2 C1 B3 B8 38.97(18) . . . . ?
B2 C1 B3 B9 101.1(2) . . . . ?
B2 C1 B4 C2 100.01(19) . . . . ?
B2 C1 B4 B3 -38.3(2) . . . . ?
B2 C1 B4 B5 63.6(2) . . . . ?
B2 C1 B4 B9 0.9(3) . . . . ?
B2 B1 B6 C2 -98.46(18) . . . . ?
B2 B1 B6 B5 -63.5(2) . . . . ?
B2 B1 B6 B7 37.19(19) . . . . ?
B2 B1 B6 B10 -0.6(2) . . . . ?
B2 B1 B7 B6 -138.4(2) . . . . ?
B2 B1 B7 B8 -37.62(18) . . . . ?
B2 B1 B7 B10 -100.4(2) . . . . ?
B2 B3 B4 C1 34.89(17) . . . . ?
B2 B3 B4 C2 -2.3(2) . . . . ?
B2 B3 B4 B5 -63.7(2) . . . . ?
B2 B3 B4 B9 -100.4(2) . . . . ?
B2 B3 B8 B7 36.86(18) . . . . ?
B2 B3 B8 B9 137.8(2) . . . . ?
B2 B3 B8 B10 101.0(2) . . . . ?
B2 B3 B9 B4 99.63(19) . . . . ?
B2 B3 B9 B5 62.6(2) . . . . ?
B2 B3 B9 B8 -37.26(18) . . . . ?
B2 B3 B9 B10 -1.0(2) . . . . ?
B2 B7 B8 B3 -36.79(18) . . . . ?
B2 B7 B8 B9 -100.1(2) . . . . ?
B2 B7 B8 B10 -138.30(19) . . . . ?
B2 B7 B10 B5 -64.1(3) . . . . ?
B2 B7 B10 B6 -102.0(2) . . . . ?
B2 B7 B10 B8 37.06(18) . . . . ?
B2 B7 B10 B9 -1.0(3) . . . . ?
B2 B8 B9 B3 37.6(2) . . . . ?
B2 B8 B9 B4 -1.0(3) . . . . ?
B2 B8 B9 B5 -64.6(3) . . . . ?
B2 B8 B9 B10 -101.7(2) . . . . ?
B2 B8 B10 B5 63.0(3) . . . . ?
B2 B8 B10 B6 -0.7(3) . . . . ?
B2 B8 B10 B7 -37.45(18) . . . . ?
B2 B8 B10 B9 100.2(2) . . . . ?
B3 C1 C2 C3 -144.64(18) . . . . ?
B3 C1 C2 B1 105.78(18) . . . . ?
B3 C1 C2 B4 -39.06(17) . . . . ?
B3 C1 C2 B5 -0.3(2) . . . . ?
B3 C1 C2 B6 66.6(2) . . . . ?
B3 C1 C21 C22 77.0(3) . . . . ?
B3 C1 C21 C26 -104.7(2) . . . . ?
B3 C1 B1 C2 -100.69(18) . . . . ?
B3 C1 B1 B2 37.43(17) . . . . ?
B3 C1 B1 B6 -63.9(2) . . . . ?
B3 C1 B1 B7 -0.9(2) . . . . ?
B3 C1 B2 B1 -141.04(19) . . . . ?
B3 C1 B2 B7 -102.7(2) . . . . ?
B3 C1 B2 B8 -39.8(2) . . . . ?
B3 C1 B4 C2 138.26(19) . . . . ?
B3 C1 B4 B5 101.8(2) . . . . ?
B3 C1 B4 B9 39.2(2) . . . . ?
B3 B2 B7 B1 -100.64(18) . . . . ?
B3 B2 B7 B6 -63.2(2) . . . . ?
B3 B2 B7 B8 37.22(17) . . . . ?
B3 B2 B7 B10 0.3(2) . . . . ?
B3 B2 B8 B7 -139.0(2) . . . . ?
B3 B2 B8 B9 -37.5(2) . . . . ?
B3 B2 B8 B10 -101.4(2) . . . . ?
B3 B4 B5 C2 99.18(18) . . . . ?
B3 B4 B5 B6 64.5(2) . . . . ?
B3 B4 B5 B9 -36.80(17) . . . . ?
B3 B4 B5 B10 1.0(2) . . . . ?
B3 B4 B9 B5 139.0(2) . . . . ?
B3 B4 B9 B8 38.7(2) . . . . ?
B3 B4 B9 B10 101.3(2) . . . . ?
B3 B8 B9 B4 -38.6(2) . . . . ?
B3 B8 B9 B5 -102.2(2) . . . . ?
B3 B8 B9 B10 -139.3(2) . . . . ?
B3 B8 B10 B5 -0.6(3) . . . . ?
B3 B8 B10 B6 -64.3(3) . . . . ?
B3 B8 B10 B7 -101.1(2) . . . . ?
B3 B8 B10 B9 36.54(18) . . . . ?
B3 B9 B10 B5 101.7(2) . . . . ?
B3 B9 B10 B6 64.7(2) . . . . ?
B3 B9 B10 B7 1.3(3) . . . . ?
B3 B9 B10 B8 -36.73(18) . . . . ?
B4 C1 C2 C3 -105.6(2) . . . . ?
B4 C1 C2 B1 144.84(17) . . . . ?
B4 C1 C2 B5 38.73(17) . . . . ?
B4 C1 C2 B6 105.66(19) . . . . ?
B4 C1 C21 C22 1.2(3) . . . . ?
B4 C1 C21 C26 179.51(19) . . . . ?
B4 C1 B1 C2 -32.51(15) . . . . ?
B4 C1 B1 B2 105.61(18) . . . . ?
B4 C1 B1 B6 4.3(2) . . . . ?
B4 C1 B1 B7 67.3(2) . . . . ?
B4 C1 B2 B1 -102.8(2) . . . . ?
B4 C1 B2 B3 38.3(2) . . . . ?
B4 C1 B2 B7 -64.4(2) . . . . ?
B4 C1 B2 B8 -1.6(3) . . . . ?
B4 C1 B3 B2 -140.0(2) . . . . ?
B4 C1 B3 B8 -101.0(2) . . . . ?
B4 C1 B3 B9 -38.93(18) . . . . ?
B4 C2 C3 C4 -129.2(2) . . . . ?
B4 C2 C3 C8 50.7(3) . . . . ?
B4 C2 B1 C1 32.09(16) . . . . ?
B4 C2 B1 B2 -4.0(2) . . . . ?
B4 C2 B1 B6 -105.8(2) . . . . ?
B4 C2 B1 B7 -66.7(2) . . . . ?
B4 C2 B5 B6 140.84(19) . . . . ?
B4 C2 B5 B9 38.80(18) . . . . ?
B4 C2 B5 B10 101.8(2) . . . . ?
B4 C2 B6 B1 102.69(19) . . . . ?
B4 C2 B6 B5 -37.35(19) . . . . ?
B4 C2 B6 B7 64.0(2) . . . . ?
B4 C2 B6 B10 1.5(2) . . . . ?
B4 B3 B8 B2 -99.76(19) . . . . ?
B4 B3 B8 B7 -62.9(2) . . . . ?
B4 B3 B8 B9 38.03(18) . . . . ?
B4 B3 B8 B10 1.2(3) . . . . ?
B4 B3 B9 B5 -36.98(19) . . . . ?
B4 B3 B9 B8 -136.9(2) . . . . ?
B4 B3 B9 B10 -100.7(2) . . . . ?
B4 B5 B6 C2 35.07(17) . . . . ?
B4 B5 B6 B1 -0.1(2) . . . . ?
B4 B5 B6 B7 -62.7(2) . . . . ?
B4 B5 B6 B10 -100.5(2) . . . . ?
B4 B5 B9 B3 37.03(19) . . . . ?
B4 B5 B9 B8 101.0(2) . . . . ?
B4 B5 B9 B10 137.78(19) . . . . ?
B4 B5 B10 B6 101.2(2) . . . . ?
B4 B5 B10 B7 63.4(3) . . . . ?
B4 B5 B10 B8 -0.2(3) . . . . ?
B4 B5 B10 B9 -37.60(18) . . . . ?
B4 B9 B10 B5 37.81(18) . . . . ?
B4 B9 B10 B6 0.9(3) . . . . ?
B4 B9 B10 B7 -62.6(2) . . . . ?
B4 B9 B10 B8 -100.6(2) . . . . ?
B5 C2 C3 C4 158.8(2) . . . . ?
B5 C2 C3 C8 -21.4(3) . . . . ?
B5 C2 B1 C1 99.6(2) . . . . ?
B5 C2 B1 B2 63.5(2) . . . . ?
B5 C2 B1 B6 -38.2(2) . . . . ?
B5 C2 B1 B7 0.9(3) . . . . ?
B5 C2 B4 C1 -137.95(17) . . . . ?
B5 C2 B4 B3 -101.4(2) . . . . ?
B5 C2 B4 B9 -38.59(17) . . . . ?
B5 C2 B6 B1 140.0(2) . . . . ?
B5 C2 B6 B7 101.3(2) . . . . ?
B5 C2 B6 B10 38.90(19) . . . . ?
B5 B4 B9 B3 -139.0(2) . . . . ?
B5 B4 B9 B8 -100.3(3) . . . . ?
B5 B4 B9 B10 -37.72(19) . . . . ?
B5 B6 B7 B1 99.7(2) . . . . ?
B5 B6 B7 B2 62.1(2) . . . . ?
B5 B6 B7 B8 -1.3(3) . . . . ?
B5 B6 B7 B10 -37.7(2) . . . . ?
B5 B6 B10 B7 137.6(2) . . . . ?
B5 B6 B10 B8 100.7(2) . . . . ?
B5 B6 B10 B9 36.79(19) . . . . ?
B5 B9 B10 B6 -36.92(18) . . . . ?
B5 B9 B10 B7 -100.4(2) . . . . ?
B5 B9 B10 B8 -138.39(19) . . . . ?
B6 C2 C3 C4 82.7(3) . . . . ?
B6 C2 C3 C8 -97.5(3) . . . . ?
B6 C2 B1 C1 137.88(18) . . . . ?
B6 C2 B1 B2 101.8(2) . . . . ?
B6 C2 B1 B7 39.1(2) . . . . ?
B6 C2 B4 C1 -100.37(18) . . . . ?
B6 C2 B4 B3 -63.8(2) . . . . ?
B6 C2 B4 B5 37.58(18) . . . . ?
B6 C2 B4 B9 -1.0(2) . . . . ?
B6 C2 B5 B4 -140.84(19) . . . . ?
B6 C2 B5 B9 -102.0(2) . . . . ?
B6 C2 B5 B10 -39.1(2) . . . . ?
B6 B1 B2 C1 98.91(18) . . . . ?
B6 B1 B2 B3 64.3(2) . . . . ?
B6 B1 B2 B7 -37.35(18) . . . . ?
B6 B1 B2 B8 0.2(2) . . . . ?
B6 B1 B7 B2 138.4(2) . . . . ?
B6 B1 B7 B8 100.8(2) . . . . ?
B6 B1 B7 B10 38.0(2) . . . . ?
B6 B5 B9 B3 -63.8(3) . . . . ?
B6 B5 B9 B4 -100.8(2) . . . . ?
B6 B5 B9 B8 0.2(3) . . . . ?
B6 B5 B9 B10 37.00(18) . . . . ?
B6 B5 B10 B7 -37.8(2) . . . . ?
B6 B5 B10 B8 -101.4(2) . . . . ?
B6 B5 B10 B9 -138.8(2) . . . . ?
B6 B7 B8 B2 101.61(19) . . . . ?
B6 B7 B8 B3 64.8(2) . . . . ?
B6 B7 B8 B9 1.5(3) . . . . ?
B6 B7 B8 B10 -36.69(19) . . . . ?
B6 B7 B10 B5 37.9(2) . . . . ?
B6 B7 B10 B8 139.1(2) . . . . ?
B6 B7 B10 B9 101.0(2) . . . . ?
B7 B1 B2 C1 136.26(18) . . . . ?
B7 B1 B2 B3 101.6(2) . . . . ?
B7 B1 B2 B8 37.57(18) . . . . ?
B7 B1 B6 C2 -135.6(2) . . . . ?
B7 B1 B6 B5 -100.7(2) . . . . ?
B7 B1 B6 B10 -37.81(19) . . . . ?
B7 B2 B3 C1 98.05(19) . . . . ?
B7 B2 B3 B4 63.1(2) . . . . ?
B7 B2 B3 B8 -36.98(19) . . . . ?
B7 B2 B3 B9 0.4(2) . . . . ?
B7 B2 B8 B3 139.0(2) . . . . ?
B7 B2 B8 B9 101.5(2) . . . . ?
B7 B2 B8 B10 37.57(19) . . . . ?
B7 B6 B10 B5 -137.6(2) . . . . ?
B7 B6 B10 B8 -36.9(2) . . . . ?
B7 B6 B10 B9 -100.8(2) . . . . ?
B7 B8 B9 B3 101.1(2) . . . . ?
B7 B8 B9 B4 62.5(3) . . . . ?
B7 B8 B9 B5 -1.1(3) . . . . ?
B7 B8 B9 B10 -38.15(19) . . . . ?
B7 B8 B10 B5 100.4(2) . . . . ?
B7 B8 B10 B6 36.78(19) . . . . ?
B7 B8 B10 B9 137.60(19) . . . . ?
B8 B2 B3 C1 135.0(2) . . . . ?
B8 B2 B3 B4 100.0(2) . . . . ?
B8 B2 B3 B9 37.42(19) . . . . ?
B8 B2 B7 B1 -137.86(19) . . . . ?
B8 B2 B7 B6 -100.4(2) . . . . ?
B8 B2 B7 B10 -36.88(18) . . . . ?
B8 B3 B4 C1 97.2(2) . . . . ?
B8 B3 B4 C2 60.0(2) . . . . ?
B8 B3 B4 B5 -1.3(2) . . . . ?
B8 B3 B4 B9 -38.10(19) . . . . ?
B8 B3 B9 B4 136.9(2) . . . . ?
B8 B3 B9 B5 99.9(2) . . . . ?
B8 B3 B9 B10 36.22(19) . . . . ?
B8 B7 B10 B5 -101.2(3) . . . . ?
B8 B7 B10 B6 -139.1(2) . . . . ?
B8 B7 B10 B9 -38.04(19) . . . . ?
B8 B9 B10 B5 138.39(19) . . . . ?
B8 B9 B10 B6 101.5(2) . . . . ?
B8 B9 B10 B7 37.99(18) . . . . ?
B9 B3 B4 C1 135.3(2) . . . . ?
B9 B3 B4 C2 98.1(2) . . . . ?
B9 B3 B4 B5 36.76(19) . . . . ?
B9 B3 B8 B2 -137.8(2) . . . . ?
B9 B3 B8 B7 -100.9(2) . . . . ?
B9 B3 B8 B10 -36.8(2) . . . . ?
B9 B4 B5 C2 135.98(18) . . . . ?
B9 B4 B5 B6 101.3(2) . . . . ?
B9 B4 B5 B10 37.78(19) . . . . ?
B9 B5 B6 C2 98.5(2) . . . . ?
B9 B5 B6 B1 63.4(2) . . . . ?
B9 B5 B6 B7 0.7(3) . . . . ?
B9 B5 B6 B10 -37.1(2) . . . . ?
B9 B5 B10 B6 138.8(2) . . . . ?
B9 B5 B10 B7 101.0(2) . . . . ?
B9 B5 B10 B8 37.4(2) . . . . ?
B9 B8 B10 B5 -37.15(19) . . . . ?
B9 B8 B10 B6 -100.8(2) . . . . ?
B9 B8 B10 B7 -137.60(19) . . . . ?
B10 B5 B6 C2 135.6(2) . . . . ?
B10 B5 B6 B1 100.4(2) . . . . ?
B10 B5 B6 B7 37.74(19) . . . . ?
B10 B5 B9 B3 -100.8(2) . . . . ?
B10 B5 B9 B4 -137.78(19) . . . . ?
B10 B5 B9 B8 -36.77(19) . . . . ?
B10 B6 B7 B1 137.4(2) . . . . ?
B10 B6 B7 B2 99.8(2) . . . . ?
B10 B6 B7 B8 36.4(2) . . . . ?
B10 B7 B8 B2 138.30(19) . . . . ?
B10 B7 B8 B3 101.5(2) . . . . ?
B10 B7 B8 B9 38.17(19) . . . . ?
B10 B8 B9 B3 139.3(2) . . . . ?
B10 B8 B9 B4 100.6(2) . . . . ?
B10 B8 B9 B5 37.09(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20220705_zh_ny_a3_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2184821'
loop_
_audit_author_name
_audit_author_address
A-three-fifty
;NJUPT
China
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H48 B10 Br N'
_chemical_formula_sum            'C41 H48 B10 Br N'
_chemical_formula_weight         742.81
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8599(4)
_cell_length_b                   20.3173(7)
_cell_length_c                   15.3748(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.375(2)
_cell_angle_gamma                90
_cell_volume                     3974.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    149.00
_cell_measurement_theta_max      68.272
_cell_measurement_theta_min      3.639
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.4672
_exptl_absorpt_correction_T_min  0.3851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0760 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.8243.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30811
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.266
_diffrn_reflns_theta_min         3.639
_diffrn_ambient_temperature      149.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6743
_reflns_number_total             7242
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+2.0037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0765
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C25(H25),
  C26(H26), C38(H38), C39(H39), C41(H41)
1.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C37(H37A,H37B,H37C)
1.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4A), B5(H5A), B6(H6), B7(H7A), B8(H8A), B9(H9),
 B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.02202(2) 0.35484(2) 0.59749(2) 0.03275(7) Uani 1 1 d . . . . .
N1 N 0.64971(12) 0.62587(7) 1.03867(9) 0.0298(3) Uani 1 1 d . . . . .
C1 C 0.49481(11) 0.73409(7) 0.58928(9) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.61417(11) 0.73824(7) 0.68570(9) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.62225(11) 0.70785(7) 0.77713(9) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.64561(11) 0.74729(7) 0.85723(10) 0.0211(3) Uani 1 1 d . . . . .
H4 H 0.655443 0.793250 0.852771 0.025 Uiso 1 1 calc R U . . .
C5 C 0.65471(11) 0.72077(8) 0.94299(10) 0.0233(3) Uani 1 1 d . . . . .
H5 H 0.671449 0.748601 0.996659 0.028 Uiso 1 1 calc R U . . .
C6 C 0.63959(12) 0.65359(8) 0.95156(10) 0.0239(3) Uani 1 1 d . . . . .
C7 C 0.61441(13) 0.61426(8) 0.87104(11) 0.0293(3) Uani 1 1 d . . . . .
H7 H 0.602206 0.568552 0.874851 0.035 Uiso 1 1 calc R U . . .
C8 C 0.60700(13) 0.64092(7) 0.78576(10) 0.0267(3) Uani 1 1 d . . . . .
H8 H 0.591230 0.613036 0.732268 0.032 Uiso 1 1 calc R U . . .
C9 C 0.62462(13) 0.66285(8) 1.10534(10) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.53645(14) 0.70287(9) 1.07619(12) 0.0350(4) Uani 1 1 d . . . . .
H10 H 0.491526 0.705897 1.010932 0.042 Uiso 1 1 calc R U . . .
C11 C 0.51421(18) 0.73860(10) 1.14323(15) 0.0473(5) Uani 1 1 d . . . . .
H11 H 0.454519 0.766664 1.123512 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5787(2) 0.73344(10) 1.23862(15) 0.0516(6) Uani 1 1 d . . . . .
H12 H 0.563033 0.757701 1.284223 0.062 Uiso 1 1 calc R U . . .
C13 C 0.66530(18) 0.69320(10) 1.26702(13) 0.0453(5) Uani 1 1 d . . . . .
H13 H 0.709121 0.689527 1.332489 0.054 Uiso 1 1 calc R U . . .
C14 C 0.68942(15) 0.65794(9) 1.20139(11) 0.0339(4) Uani 1 1 d . . . . .
H14 H 0.749855 0.630496 1.221622 0.041 Uiso 1 1 calc R U . . .
C15 C 0.67851(13) 0.55832(8) 1.05855(10) 0.0276(3) Uani 1 1 d . . . . .
C16 C 0.76472(15) 0.53321(9) 1.04459(12) 0.0374(4) Uani 1 1 d . . . . .
H16 H 0.806326 0.561448 1.024263 0.045 Uiso 1 1 calc R U . . .
C17 C 0.78988(17) 0.46710(10) 1.06030(13) 0.0444(5) Uani 1 1 d . . . . .
H17 H 0.847944 0.449920 1.049534 0.053 Uiso 1 1 calc R U . . .
C18 C 0.73093(17) 0.42606(9) 1.09155(13) 0.0436(5) Uani 1 1 d . . . . .
H18 H 0.747816 0.380609 1.101482 0.052 Uiso 1 1 calc R U . . .
C19 C 0.64770(16) 0.45109(9) 1.10826(13) 0.0408(4) Uani 1 1 d . . . . .
H19 H 0.608509 0.423097 1.131626 0.049 Uiso 1 1 calc R U . . .
C20 C 0.62058(14) 0.51711(9) 1.09118(11) 0.0336(4) Uani 1 1 d . . . . .
H20 H 0.562298 0.533963 1.101884 0.040 Uiso 1 1 calc R U . . .
C21 C 0.40861(11) 0.69384(7) 0.59871(9) 0.0181(3) Uani 1 1 d . . . . .
C22 C 0.38133(11) 0.63499(7) 0.54786(9) 0.0193(3) Uani 1 1 d . . . . .
H22 H 0.414562 0.622784 0.506817 0.023 Uiso 1 1 calc R U . . .
C23 C 0.30632(11) 0.59473(7) 0.55726(9) 0.0188(3) Uani 1 1 d . . . . .
C24 C 0.25563(11) 0.61205(7) 0.61666(9) 0.0195(3) Uani 1 1 d . . . . .
C25 C 0.28039(11) 0.67119(7) 0.66605(10) 0.0219(3) Uani 1 1 d . . . . .
H25 H 0.245371 0.683852 0.705477 0.026 Uiso 1 1 calc R U . . .
C26 C 0.35715(11) 0.71176(7) 0.65718(10) 0.0206(3) Uani 1 1 d . . . . .
H26 H 0.374717 0.752058 0.691234 0.025 Uiso 1 1 calc R U . . .
C27 C 0.27271(11) 0.52742(7) 0.51274(10) 0.0197(3) Uani 1 1 d . . . . .
C28 C 0.19616(11) 0.50748(7) 0.55672(10) 0.0203(3) Uani 1 1 d . . . . .
C29 C 0.18624(11) 0.55696(7) 0.61610(10) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.22176(12) 0.53597(7) 0.40369(10) 0.0220(3) Uani 1 1 d . . . . .
H30A H 0.159431 0.564693 0.388145 0.026 Uiso 1 1 calc R U . . .
H30B H 0.272424 0.559705 0.384338 0.026 Uiso 1 1 calc R U . . .
C31 C 0.18725(12) 0.47405(8) 0.34317(10) 0.0260(3) Uani 1 1 d . . . . .
H31A H 0.131756 0.451405 0.357113 0.031 Uiso 1 1 calc R U . . .
H31B H 0.247684 0.443662 0.359099 0.031 Uiso 1 1 calc R U . . .
C32 C 0.14528(13) 0.49126(9) 0.23788(11) 0.0314(4) Uani 1 1 d . . . . .
H32A H 0.086278 0.522668 0.223088 0.038 Uiso 1 1 calc R U . . .
H32B H 0.201509 0.513522 0.224580 0.038 Uiso 1 1 calc R U . . .
C33 C 0.10775(19) 0.43214(11) 0.17366(14) 0.0544(6) Uani 1 1 d . . . . .
H33A H 0.082107 0.446395 0.107415 0.082 Uiso 1 1 calc R U . . .
H33B H 0.050681 0.410475 0.185086 0.082 Uiso 1 1 calc R U . . .
H33C H 0.166092 0.401196 0.186820 0.082 Uiso 1 1 calc R U . . .
C34 C 0.36754(11) 0.48011(7) 0.54360(10) 0.0224(3) Uani 1 1 d . . . . .
H34A H 0.342274 0.435874 0.517497 0.027 Uiso 1 1 calc R U . . .
H34B H 0.416676 0.495416 0.515524 0.027 Uiso 1 1 calc R U . . .
C35 C 0.42761(12) 0.47421(8) 0.65069(10) 0.0257(3) Uani 1 1 d . . . . .
H35A H 0.444983 0.518899 0.678180 0.031 Uiso 1 1 calc R U . . .
H35B H 0.381623 0.453080 0.678041 0.031 Uiso 1 1 calc R U . . .
C36 C 0.52677(16) 0.43523(11) 0.67820(13) 0.0478(5) Uani 1 1 d . . . . .
H36A H 0.572831 0.456872 0.651369 0.057 Uiso 1 1 calc R U . . .
H36B H 0.509152 0.390945 0.649325 0.057 Uiso 1 1 calc R U . . .
C37 C 0.58707(15) 0.42745(10) 0.78338(13) 0.0440(5) Uani 1 1 d . . . . .
H37A H 0.651658 0.402531 0.795423 0.066 Uiso 1 1 calc R U . . .
H37B H 0.543760 0.403766 0.810313 0.066 Uiso 1 1 calc R U . . .
H37C H 0.605045 0.470977 0.812891 0.066 Uiso 1 1 calc R U . . .
C38 C 0.12442(12) 0.54722(8) 0.66761(11) 0.0260(3) Uani 1 1 d . . . . .
H38 H 0.116082 0.581298 0.706373 0.031 Uiso 1 1 calc R U . . .
C39 C 0.07515(12) 0.48679(8) 0.66132(11) 0.0277(3) Uani 1 1 d . . . . .
H39 H 0.033714 0.478847 0.696819 0.033 Uiso 1 1 calc R U . . .
C40 C 0.08677(11) 0.43821(8) 0.60305(10) 0.0250(3) Uani 1 1 d . . . . .
C41 C 0.14647(11) 0.44727(7) 0.54980(10) 0.0235(3) Uani 1 1 d . . . . .
H41 H 0.153080 0.413379 0.509952 0.028 Uiso 1 1 calc R U . . .
B1 B 0.53430(14) 0.80755(8) 0.64836(11) 0.0220(3) Uani 1 1 d . . . . .
H1 H 0.494065 0.830784 0.691031 0.026 Uiso 1 1 calc R U . . .
B2 B 0.47407(14) 0.80434(8) 0.52231(11) 0.0235(3) Uani 1 1 d . . . . .
H2 H 0.394737 0.826231 0.481281 0.028 Uiso 1 1 calc R U . . .
B3 B 0.51616(13) 0.72999(8) 0.48704(11) 0.0211(3) Uani 1 1 d . . . . .
H3 H 0.463821 0.702615 0.422252 0.025 Uiso 1 1 calc R U . . .
B4 B 0.60156(13) 0.68833(8) 0.59111(11) 0.0196(3) Uani 1 1 d . . . . .
H4A H 0.604863 0.633320 0.596079 0.024 Uiso 1 1 calc R U . . .
B5 B 0.71540(14) 0.73754(9) 0.64780(12) 0.0247(4) Uani 1 1 d . . . . .
H5A H 0.794591 0.715620 0.689301 0.030 Uiso 1 1 calc R U . . .
B6 B 0.67323(14) 0.81170(9) 0.68313(12) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.724941 0.838841 0.748417 0.030 Uiso 1 1 calc R U . . .
B7 B 0.58738(15) 0.85369(8) 0.57998(12) 0.0268(4) Uani 1 1 d . . . . .
H7A H 0.582713 0.908725 0.576877 0.032 Uiso 1 1 calc R U . . .
B8 B 0.57680(15) 0.80510(8) 0.47996(12) 0.0254(4) Uani 1 1 d . . . . .
H8A H 0.565423 0.827934 0.410259 0.031 Uiso 1 1 calc R U . . .
B9 B 0.65455(14) 0.73286(9) 0.52203(11) 0.0242(3) Uani 1 1 d . . . . .
H9 H 0.693868 0.707502 0.480189 0.029 Uiso 1 1 calc R U . . .
B10 B 0.69902(15) 0.81011(9) 0.57855(12) 0.0279(4) Uani 1 1 d . . . . .
H10A H 0.767818 0.836395 0.573842 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C40 1.9029(15) . ?
N1 C6 1.4076(18) . ?
N1 C9 1.4209(19) . ?
N1 C15 1.428(2) . ?
C1 C2 1.7307(19) . ?
C1 C21 1.5016(19) . ?
C1 B1 1.720(2) . ?
C1 B2 1.716(2) . ?
C1 B3 1.713(2) . ?
C1 B4 1.738(2) . ?
C2 C3 1.4984(19) . ?
C2 B1 1.742(2) . ?
C2 B4 1.724(2) . ?
C2 B5 1.720(2) . ?
C2 B6 1.710(2) . ?
C3 C4 1.3955(19) . ?
C3 C8 1.391(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C6 C7 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(2) . ?
C9 C14 1.395(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 C20 1.385(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(2) . ?
C21 C26 1.3992(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(2) . ?
C23 C24 1.4002(19) . ?
C23 C27 1.5175(19) . ?
C24 C25 1.390(2) . ?
C24 C29 1.473(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.5219(19) . ?
C27 C30 1.5494(19) . ?
C27 C34 1.543(2) . ?
C28 C29 1.401(2) . ?
C28 C41 1.387(2) . ?
C29 C38 1.392(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.524(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.510(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.527(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.495(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.505(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.390(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(2) . ?
C40 C41 1.388(2) . ?
C41 H41 0.9500 . ?
B1 H1 1.1200 . ?
B1 B2 1.781(2) . ?
B1 B6 1.784(2) . ?
B1 B7 1.772(2) . ?
B2 H2 1.1200 . ?
B2 B3 1.780(2) . ?
B2 B7 1.776(2) . ?
B2 B8 1.785(2) . ?
B3 H3 1.1200 . ?
B3 B4 1.782(2) . ?
B3 B8 1.766(2) . ?
B3 B9 1.776(2) . ?
B4 H4A 1.1200 . ?
B4 B5 1.777(2) . ?
B4 B9 1.762(2) . ?
B5 H5A 1.1200 . ?
B5 B6 1.777(2) . ?
B5 B9 1.779(2) . ?
B5 B10 1.780(3) . ?
B6 H6 1.1200 . ?
B6 B7 1.778(3) . ?
B6 B10 1.781(2) . ?
B7 H7A 1.1200 . ?
B7 B8 1.784(2) . ?
B7 B10 1.790(3) . ?
B8 H8A 1.1200 . ?
B8 B9 1.783(3) . ?
B8 B10 1.772(3) . ?
B9 H9 1.1200 . ?
B9 B10 1.781(2) . ?
B10 H10A 1.1200 . ?

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
C6 N1 C9 120.95(13) . . ?
C6 N1 C15 120.14(12) . . ?
C9 N1 C15 118.77(12) . . ?
C2 C1 B4 59.60(8) . . ?
C21 C1 C2 118.07(11) . . ?
C21 C1 B1 121.35(11) . . ?
C21 C1 B2 124.09(12) . . ?
C21 C1 B3 119.73(11) . . ?
C21 C1 B4 114.33(11) . . ?
B1 C1 C2 60.63(9) . . ?
B1 C1 B4 111.42(11) . . ?
B2 C1 C2 110.43(11) . . ?
B2 C1 B1 62.46(9) . . ?
B2 C1 B4 113.17(11) . . ?
B3 C1 C2 109.51(11) . . ?
B3 C1 B1 113.09(11) . . ?
B3 C1 B2 62.52(9) . . ?
B3 C1 B4 62.17(9) . . ?
C1 C2 B1 59.38(8) . . ?
C3 C2 C1 118.28(11) . . ?
C3 C2 B1 116.33(11) . . ?
C3 C2 B4 119.59(12) . . ?
C3 C2 B5 123.17(12) . . ?
C3 C2 B6 121.53(12) . . ?
B4 C2 C1 60.41(8) . . ?
B4 C2 B1 111.05(11) . . ?
B5 C2 C1 109.91(10) . . ?
B5 C2 B1 113.10(11) . . ?
B5 C2 B4 62.13(9) . . ?
B6 C2 C1 109.05(11) . . ?
B6 C2 B1 62.24(10) . . ?
B6 C2 B4 112.53(11) . . ?
B6 C2 B5 62.43(10) . . ?
C4 C3 C2 119.74(13) . . ?
C8 C3 C2 122.34(13) . . ?
C8 C3 C4 117.92(13) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.27(14) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.73(13) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 N1 121.29(13) . . ?
C5 C6 C7 118.05(13) . . ?
C7 C6 N1 120.67(14) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.96(14) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.06(14) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 N1 120.92(14) . . ?
C10 C9 C14 119.94(15) . . ?
C14 C9 N1 119.14(15) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.51(17) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.33(19) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.81(16) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.71(18) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.69(18) . . ?
C13 C14 H14 120.2 . . ?
C16 C15 N1 120.22(15) . . ?
C20 C15 N1 120.38(15) . . ?
C20 C15 C16 119.39(15) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.06(18) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.25(18) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.87(17) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.38(18) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.00(17) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C1 117.48(12) . . ?
C22 C21 C26 119.26(13) . . ?
C26 C21 C1 123.24(12) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.92(13) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 121.01(13) . . ?
C22 C23 C27 126.76(12) . . ?
C24 C23 C27 112.14(12) . . ?
C23 C24 C29 107.49(12) . . ?
C25 C24 C23 119.65(13) . . ?
C25 C24 C29 132.76(13) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.34(13) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.80(13) . . ?
C25 C26 H26 119.6 . . ?
C23 C27 C28 100.54(11) . . ?
C23 C27 C30 108.28(11) . . ?
C23 C27 C34 110.55(11) . . ?
C28 C27 C30 114.32(11) . . ?
C28 C27 C34 110.89(11) . . ?
C34 C27 C30 111.68(11) . . ?
C29 C28 C27 111.38(12) . . ?
C41 C28 C27 127.81(13) . . ?
C41 C28 C29 120.58(13) . . ?
C28 C29 C24 108.44(12) . . ?
C38 C29 C24 130.70(14) . . ?
C38 C29 C28 120.69(14) . . ?
C27 C30 H30A 107.9 . . ?
C27 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
C31 C30 C27 117.77(12) . . ?
C31 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.69(13) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.47(15) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 108.6 . . ?
C27 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C27 114.46(12) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 113.18(13) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C35 C36 C37 114.57(15) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C38 H38 120.6 . . ?
C39 C38 C29 118.83(14) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.66(14) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 Br1 119.33(11) . . ?
C39 C40 C41 122.45(14) . . ?
C41 C40 Br1 118.20(12) . . ?
C28 C41 C40 117.76(14) . . ?
C28 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C1 B1 C2 59.99(8) . . ?
C1 B1 H1 123.2 . . ?
C1 B1 B2 58.67(8) . . ?
C1 B1 B6 106.18(11) . . ?
C1 B1 B7 105.41(11) . . ?
C2 B1 H1 123.1 . . ?
C2 B1 B2 106.92(11) . . ?
C2 B1 B6 58.01(9) . . ?
C2 B1 B7 105.31(12) . . ?
B2 B1 H1 121.7 . . ?
B2 B1 B6 108.17(12) . . ?
B6 B1 H1 122.2 . . ?
B7 B1 H1 123.0 . . ?
B7 B1 B2 59.97(9) . . ?
B7 B1 B6 60.00(10) . . ?
C1 B2 B1 58.88(8) . . ?
C1 B2 H2 124.2 . . ?
C1 B2 B3 58.65(8) . . ?
C1 B2 B7 105.40(12) . . ?
C1 B2 B8 104.95(12) . . ?
B1 B2 H2 122.0 . . ?
B1 B2 B8 107.41(12) . . ?
B3 B2 B1 107.09(11) . . ?
B3 B2 H2 122.2 . . ?
B3 B2 B8 59.40(9) . . ?
B7 B2 B1 59.75(9) . . ?
B7 B2 H2 122.2 . . ?
B7 B2 B3 107.43(12) . . ?
B7 B2 B8 60.12(10) . . ?
B8 B2 H2 122.5 . . ?
C1 B3 B2 58.82(8) . . ?
C1 B3 H3 123.6 . . ?
C1 B3 B4 59.61(8) . . ?
C1 B3 B8 105.92(11) . . ?
C1 B3 B9 106.23(11) . . ?
B2 B3 H3 121.2 . . ?
B2 B3 B4 108.11(11) . . ?
B4 B3 H3 121.9 . . ?
B8 B3 B2 60.46(10) . . ?
B8 B3 H3 122.0 . . ?
B8 B3 B4 107.63(12) . . ?
B8 B3 B9 60.47(10) . . ?
B9 B3 B2 108.97(12) . . ?
B9 B3 H3 121.8 . . ?
B9 B3 B4 59.38(9) . . ?
C1 B4 B3 58.23(8) . . ?
C1 B4 H4A 123.1 . . ?
C1 B4 B5 106.95(11) . . ?
C1 B4 B9 105.74(11) . . ?
C2 B4 C1 59.98(8) . . ?
C2 B4 B3 106.68(11) . . ?
C2 B4 H4A 122.8 . . ?
C2 B4 B5 58.81(9) . . ?
C2 B4 B9 106.23(11) . . ?
B3 B4 H4A 122.0 . . ?
B5 B4 B3 108.51(12) . . ?
B5 B4 H4A 121.6 . . ?
B9 B4 B3 60.14(9) . . ?
B9 B4 H4A 122.5 . . ?
B9 B4 B5 60.37(9) . . ?
C2 B5 B4 59.06(9) . . ?
C2 B5 H5A 123.9 . . ?
C2 B5 B6 58.53(9) . . ?
C2 B5 B9 105.67(12) . . ?
C2 B5 B10 105.56(12) . . ?
B4 B5 H5A 122.3 . . ?
B4 B5 B6 106.93(12) . . ?
B4 B5 B9 59.41(9) . . ?
B4 B5 B10 107.16(12) . . ?
B6 B5 H5A 122.0 . . ?
B6 B5 B9 107.81(12) . . ?
B6 B5 B10 60.07(10) . . ?
B9 B5 H5A 122.2 . . ?
B9 B5 B10 60.07(9) . . ?
B10 B5 H5A 122.3 . . ?
C2 B6 B1 59.75(9) . . ?
C2 B6 B5 59.05(9) . . ?
C2 B6 H6 123.4 . . ?
C2 B6 B7 106.39(12) . . ?
C2 B6 B10 105.93(11) . . ?
B1 B6 H6 121.5 . . ?
B5 B6 B1 108.36(11) . . ?
B5 B6 H6 121.3 . . ?
B5 B6 B7 108.60(12) . . ?
B5 B6 B10 60.03(10) . . ?
B7 B6 B1 59.65(10) . . ?
B7 B6 H6 121.8 . . ?
B7 B6 B10 60.41(10) . . ?
B10 B6 B1 107.94(12) . . ?
B10 B6 H6 122.1 . . ?
B1 B7 B2 60.29(9) . . ?
B1 B7 B6 60.35(9) . . ?
B1 B7 H7A 121.5 . . ?
B1 B7 B8 107.90(11) . . ?
B1 B7 B10 108.06(12) . . ?
B2 B7 B6 108.71(12) . . ?
B2 B7 H7A 121.2 . . ?
B2 B7 B8 60.21(10) . . ?
B2 B7 B10 108.19(12) . . ?
B6 B7 H7A 121.6 . . ?
B6 B7 B8 107.49(12) . . ?
B6 B7 B10 59.86(10) . . ?
B8 B7 H7A 122.2 . . ?
B8 B7 B10 59.44(10) . . ?
B10 B7 H7A 121.9 . . ?
B2 B8 H8A 121.5 . . ?
B3 B8 B2 60.14(9) . . ?
B3 B8 B7 107.66(11) . . ?
B3 B8 H8A 121.8 . . ?
B3 B8 B9 60.03(10) . . ?
B3 B8 B10 108.28(12) . . ?
B7 B8 B2 59.67(10) . . ?
B7 B8 H8A 121.9 . . ?
B9 B8 B2 108.37(11) . . ?
B9 B8 B7 108.16(12) . . ?
B9 B8 H8A 121.6 . . ?
B10 B8 B2 108.58(12) . . ?
B10 B8 B7 60.47(10) . . ?
B10 B8 H8A 121.2 . . ?
B10 B8 B9 60.14(10) . . ?
B3 B9 B5 108.68(11) . . ?
B3 B9 B8 59.50(9) . . ?
B3 B9 H9 121.6 . . ?
B3 B9 B10 107.45(12) . . ?
B4 B9 B3 60.49(9) . . ?
B4 B9 B5 60.23(9) . . ?
B4 B9 B8 107.75(12) . . ?
B4 B9 H9 121.6 . . ?
B4 B9 B10 107.73(11) . . ?
B5 B9 B8 107.93(12) . . ?
B5 B9 H9 121.3 . . ?
B5 B9 B10 59.98(10) . . ?
B8 B9 H9 122.1 . . ?
B10 B9 B8 59.61(10) . . ?
B10 B9 H9 122.2 . . ?
B5 B10 B6 59.90(10) . . ?
B5 B10 B7 107.94(12) . . ?
B5 B10 B9 59.95(10) . . ?
B5 B10 H10A 121.6 . . ?
B6 B10 B7 59.73(10) . . ?
B6 B10 B9 107.57(12) . . ?
B6 B10 H10A 122.1 . . ?
B7 B10 H10A 121.8 . . ?
B8 B10 B5 108.41(12) . . ?
B8 B10 B6 107.89(13) . . ?
B8 B10 B7 60.09(10) . . ?
B8 B10 B9 60.25(10) . . ?
B8 B10 H10A 121.4 . . ?
B9 B10 B7 107.95(12) . . ?
B9 B10 H10A 121.8 . . ?

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
Br1 C40 C41 C28 -177.94(10) . . . . ?
N1 C6 C7 C8 -178.32(15) . . . . ?
N1 C9 C10 C11 -179.82(16) . . . . ?
N1 C9 C14 C13 -179.40(16) . . . . ?
N1 C15 C16 C17 -177.40(16) . . . . ?
N1 C15 C20 C19 178.52(15) . . . . ?
C1 C2 C3 C4 -117.84(14) . . . . ?
C1 C2 C3 C8 62.01(19) . . . . ?
C1 C2 B1 B2 -36.54(10) . . . . ?
C1 C2 B1 B6 -137.74(11) . . . . ?
C1 C2 B1 B7 -99.21(11) . . . . ?
C1 C2 B4 B3 36.11(10) . . . . ?
C1 C2 B4 B5 138.00(11) . . . . ?
C1 C2 B4 B9 99.10(12) . . . . ?
C1 C2 B5 B4 -38.23(10) . . . . ?
C1 C2 B5 B6 101.69(12) . . . . ?
C1 C2 B5 B9 0.10(15) . . . . ?
C1 C2 B5 B10 62.73(13) . . . . ?
C1 C2 B6 B1 37.75(10) . . . . ?
C1 C2 B6 B5 -103.06(11) . . . . ?
C1 C2 B6 B7 -0.87(14) . . . . ?
C1 C2 B6 B10 -64.04(14) . . . . ?
C1 C21 C22 C23 177.01(12) . . . . ?
C1 C21 C26 C25 -177.48(13) . . . . ?
C1 B1 B2 B3 -34.77(10) . . . . ?
C1 B1 B2 B7 -135.34(12) . . . . ?
C1 B1 B2 B8 -97.27(12) . . . . ?
C1 B1 B6 C2 -37.32(10) . . . . ?
C1 B1 B6 B5 -2.51(14) . . . . ?
C1 B1 B6 B7 98.74(12) . . . . ?
C1 B1 B6 B10 61.02(14) . . . . ?
C1 B1 B7 B2 38.52(11) . . . . ?
C1 B1 B7 B6 -100.05(12) . . . . ?
C1 B1 B7 B8 0.29(16) . . . . ?
C1 B1 B7 B10 -62.55(14) . . . . ?
C1 B2 B3 B4 -34.91(10) . . . . ?
C1 B2 B3 B8 -135.34(12) . . . . ?
C1 B2 B3 B9 -97.90(12) . . . . ?
C1 B2 B7 B1 -38.62(10) . . . . ?
C1 B2 B7 B6 -1.23(15) . . . . ?
C1 B2 B7 B8 98.65(12) . . . . ?
C1 B2 B7 B10 62.23(14) . . . . ?
C1 B2 B8 B3 38.41(10) . . . . ?
C1 B2 B8 B7 -99.41(12) . . . . ?
C1 B2 B8 B9 1.32(15) . . . . ?
C1 B2 B8 B10 -62.46(14) . . . . ?
C1 B3 B4 C2 -36.89(10) . . . . ?
C1 B3 B4 B5 -98.87(12) . . . . ?
C1 B3 B4 B9 -136.35(12) . . . . ?
C1 B3 B8 B2 -38.71(11) . . . . ?
C1 B3 B8 B7 -1.25(16) . . . . ?
C1 B3 B8 B9 99.93(12) . . . . ?
C1 B3 B8 B10 62.67(15) . . . . ?
C1 B3 B9 B4 38.32(10) . . . . ?
C1 B3 B9 B5 0.85(15) . . . . ?
C1 B3 B9 B8 -99.40(12) . . . . ?
C1 B3 B9 B10 -62.57(14) . . . . ?
C1 B4 B5 C2 37.28(10) . . . . ?
C1 B4 B5 B6 2.24(14) . . . . ?
C1 B4 B5 B9 -98.79(12) . . . . ?
C1 B4 B5 B10 -60.90(13) . . . . ?
C1 B4 B9 B3 -37.56(10) . . . . ?
C1 B4 B9 B5 100.84(12) . . . . ?
C1 B4 B9 B8 -0.07(14) . . . . ?
C1 B4 B9 B10 62.85(14) . . . . ?
C2 C1 C21 C22 -109.30(14) . . . . ?
C2 C1 C21 C26 69.09(17) . . . . ?
C2 C1 B1 B2 138.18(11) . . . . ?
C2 C1 B1 B6 36.43(10) . . . . ?
C2 C1 B1 B7 99.04(12) . . . . ?
C2 C1 B2 B1 -38.33(11) . . . . ?
C2 C1 B2 B3 102.01(12) . . . . ?
C2 C1 B2 B7 0.71(14) . . . . ?
C2 C1 B2 B8 63.24(13) . . . . ?
C2 C1 B3 B2 -103.48(12) . . . . ?
C2 C1 B3 B4 37.43(10) . . . . ?
C2 C1 B3 B8 -63.99(14) . . . . ?
C2 C1 B3 B9 -0.79(14) . . . . ?
C2 C1 B4 B3 -138.39(11) . . . . ?
C2 C1 B4 B5 -36.75(10) . . . . ?
C2 C1 B4 B9 -99.93(11) . . . . ?
C2 C3 C4 C5 -179.34(13) . . . . ?
C2 C3 C8 C7 -179.65(15) . . . . ?
C2 B1 B2 C1 37.13(10) . . . . ?
C2 B1 B2 B3 2.36(15) . . . . ?
C2 B1 B2 B7 -98.22(13) . . . . ?
C2 B1 B2 B8 -60.15(14) . . . . ?
C2 B1 B6 B5 34.82(10) . . . . ?
C2 B1 B6 B7 136.07(11) . . . . ?
C2 B1 B6 B10 98.34(12) . . . . ?
C2 B1 B7 B2 100.97(12) . . . . ?
C2 B1 B7 B6 -37.60(10) . . . . ?
C2 B1 B7 B8 62.74(15) . . . . ?
C2 B1 B7 B10 -0.09(15) . . . . ?
C2 B4 B5 B6 -35.04(10) . . . . ?
C2 B4 B5 B9 -136.07(12) . . . . ?
C2 B4 B5 B10 -98.18(13) . . . . ?
C2 B4 B9 B3 -100.22(12) . . . . ?
C2 B4 B9 B5 38.18(11) . . . . ?
C2 B4 B9 B8 -62.73(14) . . . . ?
C2 B4 B9 B10 0.19(15) . . . . ?
C2 B5 B6 B1 -35.11(10) . . . . ?
C2 B5 B6 B7 -98.36(13) . . . . ?
C2 B5 B6 B10 -135.66(12) . . . . ?
C2 B5 B9 B3 -0.59(15) . . . . ?
C2 B5 B9 B4 -38.17(11) . . . . ?
C2 B5 B9 B8 62.43(14) . . . . ?
C2 B5 B9 B10 99.21(13) . . . . ?
C2 B5 B10 B6 38.22(11) . . . . ?
C2 B5 B10 B7 1.38(15) . . . . ?
C2 B5 B10 B8 -62.22(14) . . . . ?
C2 B5 B10 B9 -99.39(12) . . . . ?
C2 B6 B7 B1 38.66(10) . . . . ?
C2 B6 B7 B2 1.31(16) . . . . ?
C2 B6 B7 B8 -62.38(14) . . . . ?
C2 B6 B7 B10 -99.32(12) . . . . ?
C2 B6 B10 B5 -38.56(11) . . . . ?
C2 B6 B10 B7 100.10(13) . . . . ?
C2 B6 B10 B8 62.78(15) . . . . ?
C2 B6 B10 B9 -0.81(17) . . . . ?
C3 C2 B1 C1 -108.75(13) . . . . ?
C3 C2 B1 B2 -145.29(12) . . . . ?
C3 C2 B1 B6 113.51(13) . . . . ?
C3 C2 B1 B7 152.04(12) . . . . ?
C3 C2 B4 C1 107.70(13) . . . . ?
C3 C2 B4 B3 143.82(12) . . . . ?
C3 C2 B4 B5 -114.29(14) . . . . ?
C3 C2 B4 B9 -153.20(12) . . . . ?
C3 C2 B5 B4 108.77(14) . . . . ?
C3 C2 B5 B6 -111.31(15) . . . . ?
C3 C2 B5 B9 147.10(13) . . . . ?
C3 C2 B5 B10 -150.27(13) . . . . ?
C3 C2 B6 B1 -105.38(14) . . . . ?
C3 C2 B6 B5 113.81(15) . . . . ?
C3 C2 B6 B7 -143.99(13) . . . . ?
C3 C2 B6 B10 152.83(13) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C3 C8 C7 0.2(2) . . . . ?
C4 C5 C6 N1 179.32(14) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C5 C6 C7 C8 1.4(2) . . . . ?
C6 N1 C9 C10 41.8(2) . . . . ?
C6 N1 C9 C14 -138.95(16) . . . . ?
C6 N1 C15 C16 49.5(2) . . . . ?
C6 N1 C15 C20 -130.00(16) . . . . ?
C6 C7 C8 C3 -1.3(3) . . . . ?
C8 C3 C4 C5 0.8(2) . . . . ?
C9 N1 C6 C5 31.1(2) . . . . ?
C9 N1 C6 C7 -149.14(16) . . . . ?
C9 N1 C15 C16 -134.78(16) . . . . ?
C9 N1 C15 C20 45.7(2) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C9 C14 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C14 C9 C10 C11 0.9(3) . . . . ?
C15 N1 C6 C5 -153.26(15) . . . . ?
C15 N1 C6 C7 26.5(2) . . . . ?
C15 N1 C9 C10 -133.90(17) . . . . ?
C15 N1 C9 C14 45.4(2) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C15 C20 C19 -1.0(2) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 1.9(3) . . . . ?
C18 C19 C20 C15 -1.0(3) . . . . ?
C20 C15 C16 C17 2.1(3) . . . . ?
C21 C1 C2 C3 -6.63(18) . . . . ?
C21 C1 C2 B1 -112.11(13) . . . . ?
C21 C1 C2 B4 103.21(13) . . . . ?
C21 C1 C2 B5 142.19(12) . . . . ?
C21 C1 C2 B6 -151.13(12) . . . . ?
C21 C1 B1 C2 106.83(13) . . . . ?
C21 C1 B1 B2 -115.00(14) . . . . ?
C21 C1 B1 B6 143.26(12) . . . . ?
C21 C1 B1 B7 -154.13(13) . . . . ?
C21 C1 B2 B1 110.82(14) . . . . ?
C21 C1 B2 B3 -108.84(14) . . . . ?
C21 C1 B2 B7 149.85(13) . . . . ?
C21 C1 B2 B8 -147.61(12) . . . . ?
C21 C1 B3 B2 115.51(14) . . . . ?
C21 C1 B3 B4 -103.59(14) . . . . ?
C21 C1 B3 B8 154.99(12) . . . . ?
C21 C1 B3 B9 -141.80(12) . . . . ?
C21 C1 B4 C2 -109.48(12) . . . . ?
C21 C1 B4 B3 112.13(12) . . . . ?
C21 C1 B4 B5 -146.24(11) . . . . ?
C21 C1 B4 B9 150.58(11) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C21 C22 C23 C27 -175.61(13) . . . . ?
C22 C21 C26 C25 0.9(2) . . . . ?
C22 C23 C24 C25 0.8(2) . . . . ?
C22 C23 C24 C29 -176.06(12) . . . . ?
C22 C23 C27 C28 175.46(13) . . . . ?
C22 C23 C27 C30 -64.36(18) . . . . ?
C22 C23 C27 C34 58.27(18) . . . . ?
C23 C24 C25 C26 -1.4(2) . . . . ?
C23 C24 C29 C28 0.05(15) . . . . ?
C23 C24 C29 C38 175.12(15) . . . . ?
C23 C27 C28 C29 1.06(15) . . . . ?
C23 C27 C28 C41 -173.40(14) . . . . ?
C23 C27 C30 C31 176.59(12) . . . . ?
C23 C27 C34 C35 54.13(16) . . . . ?
C24 C23 C27 C28 -1.04(15) . . . . ?
C24 C23 C27 C30 119.14(13) . . . . ?
C24 C23 C27 C34 -118.23(13) . . . . ?
C24 C25 C26 C21 0.5(2) . . . . ?
C24 C29 C38 C39 -172.66(14) . . . . ?
C25 C24 C29 C28 -176.25(15) . . . . ?
C25 C24 C29 C38 -1.2(3) . . . . ?
C26 C21 C22 C23 -1.4(2) . . . . ?
C27 C23 C24 C25 177.54(12) . . . . ?
C27 C23 C24 C29 0.67(16) . . . . ?
C27 C28 C29 C24 -0.74(16) . . . . ?
C27 C28 C29 C38 -176.39(13) . . . . ?
C27 C28 C41 C40 174.32(14) . . . . ?
C27 C30 C31 C32 -176.46(13) . . . . ?
C27 C34 C35 C36 -172.42(15) . . . . ?
C28 C27 C30 C31 -72.27(17) . . . . ?
C28 C27 C34 C35 -56.48(16) . . . . ?
C28 C29 C38 C39 1.9(2) . . . . ?
C29 C24 C25 C26 174.57(14) . . . . ?
C29 C28 C41 C40 0.3(2) . . . . ?
C29 C38 C39 C40 -1.2(2) . . . . ?
C30 C27 C28 C29 -114.67(13) . . . . ?
C30 C27 C28 C41 70.87(19) . . . . ?
C30 C27 C34 C35 174.76(12) . . . . ?
C30 C31 C32 C33 -178.93(16) . . . . ?
C34 C27 C28 C29 118.00(13) . . . . ?
C34 C27 C28 C41 -56.46(18) . . . . ?
C34 C27 C30 C31 54.65(17) . . . . ?
C34 C35 C36 C37 -179.00(17) . . . . ?
C38 C39 C40 Br1 178.36(12) . . . . ?
C38 C39 C40 C41 0.1(2) . . . . ?
C39 C40 C41 C28 0.4(2) . . . . ?
C41 C28 C29 C24 174.17(13) . . . . ?
C41 C28 C29 C38 -1.5(2) . . . . ?
B1 C1 C2 C3 105.48(13) . . . . ?
B1 C1 C2 B4 -144.68(11) . . . . ?
B1 C1 C2 B5 -105.70(12) . . . . ?
B1 C1 C2 B6 -39.02(11) . . . . ?
B1 C1 C21 C22 179.72(12) . . . . ?
B1 C1 C21 C26 -1.9(2) . . . . ?
B1 C1 B2 B3 140.34(12) . . . . ?
B1 C1 B2 B7 39.03(11) . . . . ?
B1 C1 B2 B8 101.56(12) . . . . ?
B1 C1 B3 B2 -37.97(12) . . . . ?
B1 C1 B3 B4 102.94(12) . . . . ?
B1 C1 B3 B8 1.52(16) . . . . ?
B1 C1 B3 B9 64.72(14) . . . . ?
B1 C1 B4 C2 32.77(10) . . . . ?
B1 C1 B4 B3 -105.62(12) . . . . ?
B1 C1 B4 B5 -3.99(14) . . . . ?
B1 C1 B4 B9 -67.17(13) . . . . ?
B1 C2 C3 C4 -50.12(18) . . . . ?
B1 C2 C3 C8 129.73(15) . . . . ?
B1 C2 B4 C1 -32.21(10) . . . . ?
B1 C2 B4 B3 3.90(14) . . . . ?
B1 C2 B4 B5 105.79(12) . . . . ?
B1 C2 B4 B9 66.89(14) . . . . ?
B1 C2 B5 B4 -102.48(12) . . . . ?
B1 C2 B5 B6 37.44(11) . . . . ?
B1 C2 B5 B9 -64.14(14) . . . . ?
B1 C2 B5 B10 -1.52(15) . . . . ?
B1 C2 B6 B5 -140.81(12) . . . . ?
B1 C2 B6 B7 -38.62(11) . . . . ?
B1 C2 B6 B10 -101.79(13) . . . . ?
B1 B2 B3 C1 34.87(11) . . . . ?
B1 B2 B3 B4 -0.05(15) . . . . ?
B1 B2 B3 B8 -100.47(13) . . . . ?
B1 B2 B3 B9 -63.03(14) . . . . ?
B1 B2 B7 B6 37.38(11) . . . . ?
B1 B2 B7 B8 137.27(13) . . . . ?
B1 B2 B7 B10 100.85(13) . . . . ?
B1 B2 B8 B3 99.93(12) . . . . ?
B1 B2 B8 B7 -37.90(11) . . . . ?
B1 B2 B8 B9 62.83(14) . . . . ?
B1 B2 B8 B10 -0.94(15) . . . . ?
B1 B6 B7 B2 -37.36(11) . . . . ?
B1 B6 B7 B8 -101.04(13) . . . . ?
B1 B6 B7 B10 -137.98(12) . . . . ?
B1 B6 B10 B5 -101.28(13) . . . . ?
B1 B6 B10 B7 37.38(11) . . . . ?
B1 B6 B10 B8 0.06(16) . . . . ?
B1 B6 B10 B9 -63.54(15) . . . . ?
B1 B7 B8 B2 38.27(12) . . . . ?
B1 B7 B8 B3 0.61(17) . . . . ?
B1 B7 B8 B9 -62.82(16) . . . . ?
B1 B7 B8 B10 -100.81(14) . . . . ?
B1 B7 B10 B5 -0.81(16) . . . . ?
B1 B7 B10 B6 -37.73(11) . . . . ?
B1 B7 B10 B8 100.54(13) . . . . ?
B1 B7 B10 B9 62.55(14) . . . . ?
B2 C1 C2 C3 144.60(12) . . . . ?
B2 C1 C2 B1 39.12(11) . . . . ?
B2 C1 C2 B4 -105.56(12) . . . . ?
B2 C1 C2 B5 -66.58(14) . . . . ?
B2 C1 C2 B6 0.10(14) . . . . ?
B2 C1 C21 C22 103.70(15) . . . . ?
B2 C1 C21 C26 -77.91(17) . . . . ?
B2 C1 B1 C2 -138.18(11) . . . . ?
B2 C1 B1 B6 -101.75(12) . . . . ?
B2 C1 B1 B7 -39.14(11) . . . . ?
B2 C1 B3 B4 140.90(12) . . . . ?
B2 C1 B3 B8 39.49(11) . . . . ?
B2 C1 B3 B9 102.69(12) . . . . ?
B2 C1 B4 C2 100.90(12) . . . . ?
B2 C1 B4 B3 -37.49(11) . . . . ?
B2 C1 B4 B5 64.15(13) . . . . ?
B2 C1 B4 B9 0.97(14) . . . . ?
B2 B1 B6 C2 -98.99(12) . . . . ?
B2 B1 B6 B5 -64.17(14) . . . . ?
B2 B1 B6 B7 37.08(11) . . . . ?
B2 B1 B6 B10 -0.64(15) . . . . ?
B2 B1 B7 B6 -138.57(12) . . . . ?
B2 B1 B7 B8 -38.23(12) . . . . ?
B2 B1 B7 B10 -101.06(13) . . . . ?
B2 B3 B4 C1 34.59(10) . . . . ?
B2 B3 B4 C2 -2.30(15) . . . . ?
B2 B3 B4 B5 -64.28(14) . . . . ?
B2 B3 B4 B9 -101.76(12) . . . . ?
B2 B3 B8 B7 37.46(12) . . . . ?
B2 B3 B8 B9 138.64(12) . . . . ?
B2 B3 B8 B10 101.38(13) . . . . ?
B2 B3 B9 B4 100.28(12) . . . . ?
B2 B3 B9 B5 62.81(14) . . . . ?
B2 B3 B9 B8 -37.44(10) . . . . ?
B2 B3 B9 B10 -0.61(15) . . . . ?
B2 B7 B8 B3 -37.66(12) . . . . ?
B2 B7 B8 B9 -101.09(13) . . . . ?
B2 B7 B8 B10 -139.08(12) . . . . ?
B2 B7 B10 B5 -64.60(14) . . . . ?
B2 B7 B10 B6 -101.52(12) . . . . ?
B2 B7 B10 B8 36.75(11) . . . . ?
B2 B7 B10 B9 -1.24(15) . . . . ?
B2 B8 B9 B3 37.15(11) . . . . ?
B2 B8 B9 B4 -0.78(15) . . . . ?
B2 B8 B9 B5 -64.40(14) . . . . ?
B2 B8 B9 B10 -101.33(12) . . . . ?
B2 B8 B10 B5 63.93(15) . . . . ?
B2 B8 B10 B6 0.55(16) . . . . ?
B2 B8 B10 B7 -36.61(11) . . . . ?
B2 B8 B10 B9 100.97(12) . . . . ?
B3 C1 C2 C3 -148.38(12) . . . . ?
B3 C1 C2 B1 106.14(12) . . . . ?
B3 C1 C2 B4 -38.54(10) . . . . ?
B3 C1 C2 B5 0.44(14) . . . . ?
B3 C1 C2 B6 67.12(13) . . . . ?
B3 C1 C21 C22 28.47(18) . . . . ?
B3 C1 C21 C26 -153.13(13) . . . . ?
B3 C1 B1 C2 -100.18(12) . . . . ?
B3 C1 B1 B2 38.00(12) . . . . ?
B3 C1 B1 B6 -63.75(14) . . . . ?
B3 C1 B1 B7 -1.14(16) . . . . ?
B3 C1 B2 B1 -140.34(12) . . . . ?
B3 C1 B2 B7 -101.30(13) . . . . ?
B3 C1 B2 B8 -38.77(10) . . . . ?
B3 C1 B4 C2 138.39(11) . . . . ?
B3 C1 B4 B5 101.63(12) . . . . ?
B3 C1 B4 B9 38.45(10) . . . . ?
B3 B2 B7 B1 -99.99(12) . . . . ?
B3 B2 B7 B6 -62.61(14) . . . . ?
B3 B2 B7 B8 37.28(11) . . . . ?
B3 B2 B7 B10 0.86(15) . . . . ?
B3 B2 B8 B7 -137.83(12) . . . . ?
B3 B2 B8 B9 -37.10(11) . . . . ?
B3 B2 B8 B10 -100.87(13) . . . . ?
B3 B4 B5 C2 98.69(12) . . . . ?
B3 B4 B5 B6 63.65(14) . . . . ?
B3 B4 B5 B9 -37.38(11) . . . . ?
B3 B4 B5 B10 0.51(15) . . . . ?
B3 B4 B9 B5 138.40(12) . . . . ?
B3 B4 B9 B8 37.49(11) . . . . ?
B3 B4 B9 B10 100.41(13) . . . . ?
B3 B8 B9 B4 -37.93(11) . . . . ?
B3 B8 B9 B5 -101.54(12) . . . . ?
B3 B8 B9 B10 -138.48(12) . . . . ?
B3 B8 B10 B5 0.18(16) . . . . ?
B3 B8 B10 B6 -63.21(15) . . . . ?
B3 B8 B10 B7 -100.37(12) . . . . ?
B3 B8 B10 B9 37.22(11) . . . . ?
B3 B9 B10 B5 101.90(12) . . . . ?
B3 B9 B10 B6 64.18(15) . . . . ?
B3 B9 B10 B7 1.13(15) . . . . ?
B3 B9 B10 B8 -36.78(11) . . . . ?
B4 C1 C2 C3 -109.84(14) . . . . ?
B4 C1 C2 B1 144.68(11) . . . . ?
B4 C1 C2 B5 38.98(11) . . . . ?
B4 C1 C2 B6 105.66(12) . . . . ?
B4 C1 C21 C22 -42.14(16) . . . . ?
B4 C1 C21 C26 136.25(13) . . . . ?
B4 C1 B1 C2 -32.39(10) . . . . ?
B4 C1 B1 B2 105.79(12) . . . . ?
B4 C1 B1 B6 4.04(14) . . . . ?
B4 C1 B1 B7 66.65(14) . . . . ?
B4 C1 B2 B1 -102.99(12) . . . . ?
B4 C1 B2 B3 37.34(11) . . . . ?
B4 C1 B2 B7 -63.96(14) . . . . ?
B4 C1 B2 B8 -1.43(14) . . . . ?
B4 C1 B3 B2 -140.90(12) . . . . ?
B4 C1 B3 B8 -101.42(13) . . . . ?
B4 C1 B3 B9 -38.21(11) . . . . ?
B4 C2 C3 C4 171.99(12) . . . . ?
B4 C2 C3 C8 -8.2(2) . . . . ?
B4 C2 B1 C1 32.59(10) . . . . ?
B4 C2 B1 B2 -3.95(15) . . . . ?
B4 C2 B1 B6 -105.15(12) . . . . ?
B4 C2 B1 B7 -66.62(13) . . . . ?
B4 C2 B5 B6 139.92(12) . . . . ?
B4 C2 B5 B9 38.33(11) . . . . ?
B4 C2 B5 B10 100.96(12) . . . . ?
B4 C2 B6 B1 102.77(12) . . . . ?
B4 C2 B6 B5 -38.04(11) . . . . ?
B4 C2 B6 B7 64.15(15) . . . . ?
B4 C2 B6 B10 0.98(16) . . . . ?
B4 B3 B8 B2 -101.23(12) . . . . ?
B4 B3 B8 B7 -63.78(15) . . . . ?
B4 B3 B8 B9 37.41(10) . . . . ?
B4 B3 B8 B10 0.14(15) . . . . ?
B4 B3 B9 B5 -37.47(11) . . . . ?
B4 B3 B9 B8 -137.72(12) . . . . ?
B4 B3 B9 B10 -100.89(12) . . . . ?
B4 B5 B6 C2 35.26(10) . . . . ?
B4 B5 B6 B1 0.16(15) . . . . ?
B4 B5 B6 B7 -63.09(14) . . . . ?
B4 B5 B6 B10 -100.40(13) . . . . ?
B4 B5 B9 B3 37.58(11) . . . . ?
B4 B5 B9 B8 100.60(13) . . . . ?
B4 B5 B9 B10 137.38(13) . . . . ?
B4 B5 B10 B6 100.02(12) . . . . ?
B4 B5 B10 B7 63.18(14) . . . . ?
B4 B5 B10 B8 -0.42(15) . . . . ?
B4 B5 B10 B9 -37.59(11) . . . . ?
B4 B9 B10 B5 38.11(11) . . . . ?
B4 B9 B10 B6 0.39(17) . . . . ?
B4 B9 B10 B7 -62.66(15) . . . . ?
B4 B9 B10 B8 -100.57(13) . . . . ?
B5 C2 C3 C4 97.72(16) . . . . ?
B5 C2 C3 C8 -82.43(18) . . . . ?
B5 C2 B1 C1 100.23(12) . . . . ?
B5 C2 B1 B2 63.69(14) . . . . ?
B5 C2 B1 B6 -37.51(11) . . . . ?
B5 C2 B1 B7 1.02(15) . . . . ?
B5 C2 B4 C1 -138.00(11) . . . . ?
B5 C2 B4 B3 -101.89(12) . . . . ?
B5 C2 B4 B9 -38.91(11) . . . . ?
B5 C2 B6 B1 140.81(12) . . . . ?
B5 C2 B6 B7 102.20(13) . . . . ?
B5 C2 B6 B10 39.02(12) . . . . ?
B5 B4 B9 B3 -138.40(12) . . . . ?
B5 B4 B9 B8 -100.91(13) . . . . ?
B5 B4 B9 B10 -37.99(12) . . . . ?
B5 B6 B7 B1 100.84(12) . . . . ?
B5 B6 B7 B2 63.49(15) . . . . ?
B5 B6 B7 B8 -0.20(16) . . . . ?
B5 B6 B7 B10 -37.14(11) . . . . ?
B5 B6 B10 B7 138.66(12) . . . . ?
B5 B6 B10 B8 101.33(13) . . . . ?
B5 B6 B10 B9 37.74(12) . . . . ?
B5 B9 B10 B6 -37.72(12) . . . . ?
B5 B9 B10 B7 -100.76(13) . . . . ?
B5 B9 B10 B8 -138.68(12) . . . . ?
B6 C2 C3 C4 22.1(2) . . . . ?
B6 C2 C3 C8 -158.09(15) . . . . ?
B6 C2 B1 C1 137.74(11) . . . . ?
B6 C2 B1 B2 101.21(12) . . . . ?
B6 C2 B1 B7 38.54(11) . . . . ?
B6 C2 B4 C1 -99.84(12) . . . . ?
B6 C2 B4 B3 -63.73(14) . . . . ?
B6 C2 B4 B5 38.16(12) . . . . ?
B6 C2 B4 B9 -0.74(16) . . . . ?
B6 C2 B5 B4 -139.92(12) . . . . ?
B6 C2 B5 B9 -101.58(13) . . . . ?
B6 C2 B5 B10 -38.96(11) . . . . ?
B6 B1 B2 C1 98.25(12) . . . . ?
B6 B1 B2 B3 63.48(14) . . . . ?
B6 B1 B2 B7 -37.09(11) . . . . ?
B6 B1 B2 B8 0.97(15) . . . . ?
B6 B1 B7 B2 138.57(12) . . . . ?
B6 B1 B7 B8 100.34(14) . . . . ?
B6 B1 B7 B10 37.51(11) . . . . ?
B6 B5 B9 B3 -61.94(14) . . . . ?
B6 B5 B9 B4 -99.52(12) . . . . ?
B6 B5 B9 B8 1.08(15) . . . . ?
B6 B5 B9 B10 37.85(12) . . . . ?
B6 B5 B10 B7 -36.84(11) . . . . ?
B6 B5 B10 B8 -100.44(14) . . . . ?
B6 B5 B10 B9 -137.61(13) . . . . ?
B6 B7 B8 B2 101.96(13) . . . . ?
B6 B7 B8 B3 64.29(15) . . . . ?
B6 B7 B8 B9 0.87(16) . . . . ?
B6 B7 B8 B10 -37.13(11) . . . . ?
B6 B7 B10 B5 36.92(11) . . . . ?
B6 B7 B10 B8 138.27(12) . . . . ?
B6 B7 B10 B9 100.28(13) . . . . ?
B7 B1 B2 C1 135.34(12) . . . . ?
B7 B1 B2 B3 100.57(13) . . . . ?
B7 B1 B2 B8 38.07(11) . . . . ?
B7 B1 B6 C2 -136.07(11) . . . . ?
B7 B1 B6 B5 -101.25(12) . . . . ?
B7 B1 B6 B10 -37.72(11) . . . . ?
B7 B2 B3 C1 97.74(12) . . . . ?
B7 B2 B3 B4 62.83(14) . . . . ?
B7 B2 B3 B8 -37.60(11) . . . . ?
B7 B2 B3 B9 -0.15(14) . . . . ?
B7 B2 B8 B3 137.83(12) . . . . ?
B7 B2 B8 B9 100.73(13) . . . . ?
B7 B2 B8 B10 36.96(12) . . . . ?
B7 B6 B10 B5 -138.66(12) . . . . ?
B7 B6 B10 B8 -37.32(12) . . . . ?
B7 B6 B10 B9 -100.92(13) . . . . ?
B7 B8 B9 B3 100.34(12) . . . . ?
B7 B8 B9 B4 62.41(15) . . . . ?
B7 B8 B9 B5 -1.21(16) . . . . ?
B7 B8 B9 B10 -38.14(11) . . . . ?
B7 B8 B10 B5 100.55(13) . . . . ?
B7 B8 B10 B6 37.16(11) . . . . ?
B7 B8 B10 B9 137.59(12) . . . . ?
B8 B2 B3 C1 135.34(12) . . . . ?
B8 B2 B3 B4 100.43(12) . . . . ?
B8 B2 B3 B9 37.44(11) . . . . ?
B8 B2 B7 B1 -137.27(13) . . . . ?
B8 B2 B7 B6 -99.88(13) . . . . ?
B8 B2 B7 B10 -36.42(11) . . . . ?
B8 B3 B4 C1 98.46(12) . . . . ?
B8 B3 B4 C2 61.57(14) . . . . ?
B8 B3 B4 B5 -0.41(15) . . . . ?
B8 B3 B4 B9 -37.89(11) . . . . ?
B8 B3 B9 B4 137.72(12) . . . . ?
B8 B3 B9 B5 100.26(13) . . . . ?
B8 B3 B9 B10 36.83(11) . . . . ?
B8 B7 B10 B5 -101.35(13) . . . . ?
B8 B7 B10 B6 -138.27(12) . . . . ?
B8 B7 B10 B9 -37.99(11) . . . . ?
B8 B9 B10 B5 138.68(12) . . . . ?
B8 B9 B10 B6 100.96(14) . . . . ?
B8 B9 B10 B7 37.92(11) . . . . ?
B9 B3 B4 C1 136.35(12) . . . . ?
B9 B3 B4 C2 99.46(12) . . . . ?
B9 B3 B4 B5 37.48(11) . . . . ?
B9 B3 B8 B2 -138.64(12) . . . . ?
B9 B3 B8 B7 -101.18(13) . . . . ?
B9 B3 B8 B10 -37.26(11) . . . . ?
B9 B4 B5 C2 136.07(12) . . . . ?
B9 B4 B5 B6 101.03(13) . . . . ?
B9 B4 B5 B10 37.89(11) . . . . ?
B9 B5 B6 C2 97.81(12) . . . . ?
B9 B5 B6 B1 62.70(14) . . . . ?
B9 B5 B6 B7 -0.55(15) . . . . ?
B9 B5 B6 B10 -37.85(11) . . . . ?
B9 B5 B10 B6 137.61(13) . . . . ?
B9 B5 B10 B7 100.77(13) . . . . ?
B9 B5 B10 B8 37.17(11) . . . . ?
B9 B8 B10 B5 -37.04(11) . . . . ?
B9 B8 B10 B6 -100.42(13) . . . . ?
B9 B8 B10 B7 -137.59(12) . . . . ?
B10 B5 B6 C2 135.66(12) . . . . ?
B10 B5 B6 B1 100.56(13) . . . . ?
B10 B5 B6 B7 37.31(12) . . . . ?
B10 B5 B9 B3 -99.80(13) . . . . ?
B10 B5 B9 B4 -137.38(13) . . . . ?
B10 B5 B9 B8 -36.77(11) . . . . ?
B10 B6 B7 B1 137.98(12) . . . . ?
B10 B6 B7 B2 100.63(13) . . . . ?
B10 B6 B7 B8 36.94(11) . . . . ?
B10 B7 B8 B2 139.08(12) . . . . ?
B10 B7 B8 B3 101.42(13) . . . . ?
B10 B7 B8 B9 37.99(11) . . . . ?
B10 B8 B9 B3 138.48(12) . . . . ?
B10 B8 B9 B4 100.55(12) . . . . ?
B10 B8 B9 B5 36.93(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20220608_yhj_ny_298k_0m
_database_code_depnum_ccdc_archive 'CCDC 2184817'
loop_
_audit_author_name
_audit_author_address
A-one-eity
;NJUPT
China
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H39 B10 Br'
_chemical_formula_sum            'C29 H39 B10 Br'
_chemical_formula_weight         575.61
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.354(3)
_cell_length_b                   14.946(4)
_cell_length_c                   17.337(5)
_cell_angle_alpha                81.259(17)
_cell_angle_beta                 67.976(13)
_cell_angle_gamma                88.943(14)
_cell_volume                     3167.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      67.079
_cell_measurement_theta_min      3.574
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.8340.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29419
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.890
_diffrn_reflns_theta_min         2.784
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8193
_reflns_number_total             11583
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+0.6952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H52C)=Sof(H52D)=Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C53A)=Sof(H53C)=Sof(H53D)=
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1)
 Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(H58C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C51(H51A,H51B), C52(H52A,H52B), C52(H52C,H52D),
 C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B), C56(H56C,H56D), C57(H57A,H57B),
  C57A(H57C,H57D), C53A(H53C,H53D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11A), C14(H14A),
 C18(H18A), C19(H19A), C21(H21), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C39(H39), C40(H40), C43(H43), C47(H47), C48(H48), C50(H50)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C54(H54A,H54B,H54C), C58(H58A,H58B,
 H58C), C58A(H58D,H58E,H58F), C54A(H54D,H54E,H54F)
3.d Boron cage BH refined with riding coordinates:
 B1(H1A), B2(H2A), B3(H3A), B4(H4A), B5(H5A), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10A), B11(H11), B12(H12), B13(H13), B14(H14), B15(H15), B16(H16),
 B17(H17), B18(H18), B19(H19), B20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.74317(3) 0.64799(2) 0.60472(2) 0.09016(15) Uani 1 1 d . . . . .
C1 C 1.0881(4) 0.1782(3) 0.7781(3) 0.1072(11) Uani 1 1 d . . . . .
H1 H 1.047545 0.185701 0.833312 0.129 Uiso 1 1 calc R U . . .
C2 C 1.1761(5) 0.1230(3) 0.7615(5) 0.1415(18) Uani 1 1 d . . . . .
H2 H 1.195449 0.094777 0.805226 0.170 Uiso 1 1 calc R U . . .
C3 C 1.2344(5) 0.1105(4) 0.6802(6) 0.164(3) Uani 1 1 d . . . . .
H3 H 1.293437 0.073625 0.668378 0.197 Uiso 1 1 calc R U . . .
C4 C 1.2058(6) 0.1515(4) 0.6184(5) 0.172(3) Uani 1 1 d . . . . .
H4 H 1.245887 0.142618 0.563435 0.206 Uiso 1 1 calc R U . . .
C5 C 1.1192(4) 0.2066(3) 0.6328(3) 0.1211(15) Uani 1 1 d . . . . .
H5 H 1.100473 0.233444 0.588264 0.145 Uiso 1 1 calc R U . . .
C6 C 1.0601(3) 0.22177(19) 0.7138(2) 0.0775(8) Uani 1 1 d . . . . .
C7 C 0.9643(2) 0.28033(19) 0.73182(17) 0.0698(7) Uani 1 1 d . . . . .
C8 C 0.9862(2) 0.39574(18) 0.71833(18) 0.0674(6) Uani 1 1 d . . . . .
C9 C 1.1004(2) 0.43422(16) 0.68446(16) 0.0608(6) Uani 1 1 d . . . . .
C10 C 1.1438(2) 0.48194(18) 0.60238(17) 0.0660(6) Uani 1 1 d . . . . .
H10 H 1.103133 0.485574 0.568724 0.079 Uiso 1 1 calc R U . . .
C11 C 1.2451(2) 0.52355(18) 0.57039(16) 0.0635(6) Uani 1 1 d . . . . .
H11A H 1.272371 0.555610 0.515928 0.076 Uiso 1 1 calc R U . . .
C12 C 1.3061(2) 0.51720(16) 0.62020(15) 0.0574(5) Uani 1 1 d . . . . .
C13 C 1.2657(2) 0.46793(16) 0.70161(15) 0.0583(6) Uani 1 1 d . . . . .
C14 C 1.1629(2) 0.42724(17) 0.73385(16) 0.0626(6) Uani 1 1 d . . . . .
H14A H 1.135515 0.395314 0.788367 0.075 Uiso 1 1 calc R U . . .
C15 C 1.3467(2) 0.47092(18) 0.74426(15) 0.0633(6) Uani 1 1 d . . . . .
C16 C 1.4397(2) 0.52881(17) 0.67505(15) 0.0601(6) Uani 1 1 d . . . . .
C17 C 1.4138(2) 0.55507(16) 0.60419(15) 0.0583(6) Uani 1 1 d . . . . .
C18 C 1.4859(2) 0.60912(18) 0.53401(17) 0.0673(6) Uani 1 1 d . . . . .
H18A H 1.468580 0.627378 0.486961 0.081 Uiso 1 1 calc R U . . .
C19 C 1.5842(2) 0.63567(19) 0.53476(18) 0.0705(7) Uani 1 1 d . . . . .
H19A H 1.634039 0.671302 0.487748 0.085 Uiso 1 1 calc R U . . .
C20 C 1.6081(2) 0.60914(18) 0.60542(18) 0.0653(6) Uani 1 1 d . . . . .
C21 C 1.5371(2) 0.55578(19) 0.67644(17) 0.0674(6) Uani 1 1 d . . . . .
H21 H 1.554448 0.538575 0.723643 0.081 Uiso 1 1 calc R U . . .
C22 C 1.3836(2) 0.3760(2) 0.76912(17) 0.0747(7) Uani 1 1 d . . . . .
H22A H 1.430926 0.382975 0.798942 0.090 Uiso 1 1 calc R U . . .
H22B H 1.320343 0.340049 0.808478 0.090 Uiso 1 1 calc R U . . .
C23 C 1.4413(3) 0.3230(2) 0.6993(2) 0.0830(8) Uani 1 1 d . . . . .
H23A H 1.504400 0.358449 0.659151 0.100 Uiso 1 1 calc R U . . .
H23B H 1.393787 0.313599 0.670211 0.100 Uiso 1 1 calc R U . . .
C24 C 1.4769(3) 0.2314(2) 0.7291(3) 0.1022(11) Uani 1 1 d . . . . .
H24A H 1.516193 0.239898 0.764698 0.123 Uiso 1 1 calc R U . . .
H24B H 1.413240 0.192917 0.763119 0.123 Uiso 1 1 calc R U . . .
C25 C 1.5464(5) 0.1846(3) 0.6593(4) 0.152(2) Uani 1 1 d . . . . .
H25A H 1.507250 0.173808 0.624943 0.229 Uiso 1 1 calc R U . . .
H25B H 1.566812 0.127868 0.682278 0.229 Uiso 1 1 calc R U . . .
H25C H 1.610171 0.221881 0.625667 0.229 Uiso 1 1 calc R U . . .
C26 C 1.3003(2) 0.5153(2) 0.82409(17) 0.0762(8) Uani 1 1 d . . . . .
H26A H 1.241786 0.475962 0.865694 0.091 Uiso 1 1 calc R U . . .
H26B H 1.356222 0.518562 0.846662 0.091 Uiso 1 1 calc R U . . .
C27 C 1.2587(3) 0.6075(2) 0.8136(2) 0.0928(9) Uani 1 1 d . . . . .
H27A H 1.205547 0.605557 0.788055 0.111 Uiso 1 1 calc R U . . .
H27B H 1.317979 0.648313 0.775136 0.111 Uiso 1 1 calc R U . . .
C28 C 1.2073(4) 0.6458(3) 0.8956(3) 0.1197(14) Uani 1 1 d . . . . .
H28A H 1.260259 0.647628 0.921287 0.144 Uiso 1 1 calc R U . . .
H28B H 1.187683 0.707525 0.882912 0.144 Uiso 1 1 calc R U . . .
C29 C 1.1117(5) 0.5938(5) 0.9558(3) 0.165(2) Uani 1 1 d . . . . .
H29A H 1.066894 0.578318 0.927098 0.247 Uiso 1 1 calc R U . . .
H29B H 1.071961 0.629355 0.998227 0.247 Uiso 1 1 calc R U . . .
H29C H 1.133138 0.539418 0.981677 0.247 Uiso 1 1 calc R U . . .
B1 B 0.9330(3) 0.3349(3) 0.8177(2) 0.0749(9) Uani 1 1 d . . . . .
H1A H 0.977615 0.325598 0.860143 0.090 Uiso 1 1 calc R U . . .
B2 B 0.8825(3) 0.4405(3) 0.7937(3) 0.0918(11) Uani 1 1 d . . . . .
H2A H 0.892764 0.499942 0.820933 0.110 Uiso 1 1 calc R U . . .
B3 B 0.8894(3) 0.4499(3) 0.6900(3) 0.0979(12) Uani 1 1 d . . . . .
H3A H 0.904202 0.516138 0.649099 0.118 Uiso 1 1 calc R U . . .
B4 B 0.9440(3) 0.3495(3) 0.6502(3) 0.0858(10) Uani 1 1 d . . . . .
H4A H 0.995253 0.349765 0.583481 0.103 Uiso 1 1 calc R U . . .
B5 B 0.7920(3) 0.3488(3) 0.8542(3) 0.1010(13) Uani 1 1 d . . . . .
H5A H 0.742509 0.348476 0.921201 0.121 Uiso 1 1 calc R U . . .
B6 B 0.7646(4) 0.4193(4) 0.7745(4) 0.1194(16) Uani 1 1 d . . . . .
H6 H 0.696688 0.465046 0.789072 0.143 Uiso 1 1 calc R U . . .
B7 B 0.8031(4) 0.3641(4) 0.6854(3) 0.1202(18) Uani 1 1 d . . . . .
H7 H 0.760993 0.374366 0.641247 0.144 Uiso 1 1 calc R U . . .
B8 B 0.8530(4) 0.2570(3) 0.7104(3) 0.0969(13) Uani 1 1 d . . . . .
H8 H 0.844031 0.197403 0.682925 0.116 Uiso 1 1 calc R U . . .
B9 B 0.8465(3) 0.2481(3) 0.8151(2) 0.0841(10) Uani 1 1 d . . . . .
H9 H 0.833204 0.182360 0.856535 0.101 Uiso 1 1 calc R U . . .
B10 B 0.7426(4) 0.3008(4) 0.7872(3) 0.1106(15) Uani 1 1 d . . . . .
H10A H 0.660729 0.269367 0.810082 0.133 Uiso 1 1 calc R U . . .
Br2 Br 0.14227(4) 0.97145(4) 1.00201(4) 0.1388(2) Uani 1 1 d . . . . .
C30 C 0.9887(4) 0.8236(3) 0.8783(2) 0.1143(14) Uani 1 1 d . . . . .
H30 H 1.038873 0.872035 0.853322 0.137 Uiso 1 1 calc R U . . .
C31 C 0.9451(6) 0.8018(4) 0.9651(3) 0.143(2) Uani 1 1 d . . . . .
H31 H 0.967279 0.835562 0.997139 0.172 Uiso 1 1 calc R U . . .
C32 C 0.8736(5) 0.7352(5) 1.0034(3) 0.149(2) Uani 1 1 d . . . . .
H32 H 0.845810 0.721197 1.061833 0.179 Uiso 1 1 calc R U . . .
C33 C 0.8411(4) 0.6874(5) 0.9571(4) 0.170(3) Uani 1 1 d . . . . .
H33 H 0.788131 0.641257 0.984009 0.204 Uiso 1 1 calc R U . . .
C34 C 0.8855(4) 0.7056(3) 0.8687(3) 0.1321(17) Uani 1 1 d . . . . .
H34 H 0.864423 0.669945 0.837429 0.159 Uiso 1 1 calc R U . . .
C35 C 0.9596(2) 0.77566(19) 0.82892(19) 0.0737(7) Uani 1 1 d . . . . .
C36 C 1.0087(2) 0.79712(17) 0.73433(17) 0.0648(6) Uani 1 1 d . . . . .
C37 C 0.9403(2) 0.86603(18) 0.68308(17) 0.0676(6) Uani 1 1 d . . . . .
C38 C 0.8321(2) 0.89960(17) 0.73395(18) 0.0675(6) Uani 1 1 d . . . . .
C39 C 0.8244(3) 0.98040(19) 0.7669(2) 0.0799(8) Uani 1 1 d . . . . .
H39 H 0.887094 1.013649 0.757779 0.096 Uiso 1 1 calc R U . . .
C40 C 0.7252(3) 1.0115(2) 0.8127(2) 0.0831(8) Uani 1 1 d . . . . .
H40 H 0.721334 1.065248 0.834302 0.100 Uiso 1 1 calc R U . . .
C41 C 0.6317(2) 0.96282(18) 0.82639(19) 0.0720(7) Uani 1 1 d . . . . .
C42 C 0.6381(2) 0.88188(18) 0.7939(2) 0.0737(7) Uani 1 1 d . . . . .
C43 C 0.7369(2) 0.85142(18) 0.7475(2) 0.0738(7) Uani 1 1 d . . . . .
H43 H 0.740365 0.798309 0.724894 0.089 Uiso 1 1 calc R U . . .
C44 C 0.5264(3) 0.8386(2) 0.8168(3) 0.0883(9) Uani 1 1 d . . . . .
C45 C 0.4550(3) 0.9064(2) 0.8683(2) 0.0852(8) Uani 1 1 d . . . . .
C46 C 0.5169(3) 0.9783(2) 0.8726(2) 0.0769(7) Uani 1 1 d . . . . .
C47 C 0.4667(3) 1.0478(2) 0.9154(2) 0.0898(9) Uani 1 1 d . . . . .
H47 H 0.507590 1.096022 0.918249 0.108 Uiso 1 1 calc R U . . .
C48 C 0.3554(3) 1.0450(3) 0.9539(2) 0.0976(10) Uani 1 1 d . . . . .
H48 H 0.320851 1.090971 0.983419 0.117 Uiso 1 1 calc R U . . .
C49 C 0.2961(3) 0.9740(3) 0.9485(3) 0.0980(10) Uani 1 1 d . . . . .
C50 C 0.3429(3) 0.9039(3) 0.9069(3) 0.1006(11) Uani 1 1 d . . . . .
H50 H 0.301032 0.856065 0.904582 0.121 Uiso 1 1 calc R U . . .
C51 C 0.5154(3) 0.7444(2) 0.8684(4) 0.1165(15) Uani 1 1 d . . . . .
H51A H 0.441982 0.720969 0.884349 0.140 Uiso 1 1 calc R U . . .
H51B H 0.563022 0.705123 0.832223 0.140 Uiso 1 1 calc R U . . .
C52 C 0.5396(5) 0.7376(3) 0.9455(4) 0.1353(18) Uani 1 1 d . . . . .
H52A H 0.489243 0.775941 0.980927 0.162 Uiso 0.560(10) 1 calc R U P A 1
H52B H 0.610770 0.766418 0.928182 0.162 Uiso 0.560(10) 1 calc R U P A 1
H52C H 0.487633 0.767983 0.988202 0.162 Uiso 0.440(10) 1 calc R U P A 2
H52D H 0.612305 0.760012 0.933978 0.162 Uiso 0.440(10) 1 calc R U P A 2
C53 C 0.5396(11) 0.6463(9) 1.0060(8) 0.117(4) Uani 0.560(10) 1 d . . P A 1
H53A H 0.566163 0.658837 1.048403 0.140 Uiso 0.560(10) 1 calc R U P A 1
H53B H 0.466589 0.620292 1.034386 0.140 Uiso 0.560(10) 1 calc R U P A 1
C54 C 0.6118(7) 0.5801(5) 0.9539(6) 0.126(3) Uani 0.560(10) 1 d . . P A 1
H54A H 0.583384 0.565961 0.913679 0.189 Uiso 0.560(10) 1 calc R U P A 1
H54B H 0.614171 0.525564 0.990357 0.189 Uiso 0.560(10) 1 calc R U P A 1
H54C H 0.683495 0.606857 0.924807 0.189 Uiso 0.560(10) 1 calc R U P A 1
C55 C 0.5015(3) 0.8318(3) 0.7381(3) 0.1141(14) Uani 1 1 d . . . . .
H55A H 0.549430 0.788990 0.706951 0.137 Uiso 1 1 calc R U . . .
H55B H 0.428069 0.807425 0.756170 0.137 Uiso 1 1 calc R U . . .
C56 C 0.5132(5) 0.9196(4) 0.6798(4) 0.1439(19) Uani 1 1 d . . . . .
H56A H 0.570151 0.957526 0.681640 0.173 Uiso 0.560(10) 1 calc R U P A 1
H56B H 0.446318 0.951261 0.698529 0.173 Uiso 0.560(10) 1 calc R U P A 1
H56C H 0.589511 0.933121 0.647036 0.173 Uiso 0.440(10) 1 calc R U P A 2
H56D H 0.486557 0.967383 0.713546 0.173 Uiso 0.440(10) 1 calc R U P A 2
C57 C 0.5421(17) 0.9023(14) 0.5825(11) 0.187(6) Uani 0.560(10) 1 d . . P A 1
H57A H 0.557305 0.959704 0.544778 0.225 Uiso 0.560(10) 1 calc R U P A 1
H57B H 0.605430 0.866113 0.564768 0.225 Uiso 0.560(10) 1 calc R U P A 1
C58 C 0.4550(13) 0.8579(18) 0.5800(13) 0.176(8) Uani 0.560(10) 1 d . . P A 1
H58A H 0.472268 0.842919 0.524653 0.265 Uiso 0.560(10) 1 calc R U P A 1
H58B H 0.394354 0.896327 0.593049 0.265 Uiso 0.560(10) 1 calc R U P A 1
H58C H 0.437310 0.803436 0.620497 0.265 Uiso 0.560(10) 1 calc R U P A 1
B11 B 1.0557(3) 0.9065(2) 0.6908(2) 0.0704(8) Uani 1 1 d . . . . .
H11 H 1.055227 0.959414 0.728581 0.084 Uiso 1 1 calc R U . . .
B12 B 1.1450(3) 0.8159(2) 0.6825(2) 0.0761(8) Uani 1 1 d . . . . .
H12 H 1.203343 0.810218 0.713768 0.091 Uiso 1 1 calc R U . . .
B13 B 1.0781(3) 0.7195(3) 0.6733(2) 0.0778(9) Uani 1 1 d . . . . .
H13 H 1.093010 0.650669 0.698560 0.093 Uiso 1 1 calc R U . . .
B14 B 0.9479(3) 0.7512(2) 0.6770(2) 0.0766(9) Uani 1 1 d . . . . .
H14 H 0.877497 0.703349 0.705894 0.092 Uiso 1 1 calc R U . . .
B15 B 0.9634(4) 0.8340(3) 0.5881(2) 0.0884(10) Uani 1 1 d . . . . .
H15 H 0.903801 0.839551 0.557986 0.106 Uiso 1 1 calc R U . . .
B16 B 1.0303(3) 0.9305(3) 0.5970(2) 0.0850(10) Uani 1 1 d . . . . .
H16 H 1.014732 0.999439 0.572516 0.102 Uiso 1 1 calc R U . . .
B17 B 1.1039(4) 0.8535(3) 0.5299(3) 0.0998(12) Uani 1 1 d . . . . .
H17 H 1.136912 0.872047 0.460880 0.120 Uiso 1 1 calc R U . . .
B18 B 1.1602(3) 0.8990(3) 0.5938(2) 0.0882(10) Uani 1 1 d . . . . .
H18 H 1.229803 0.947793 0.566591 0.106 Uiso 1 1 calc R U . . .
B19 B 1.1745(3) 0.7829(3) 0.5827(3) 0.0907(11) Uani 1 1 d . . . . .
H19 H 1.252996 0.755700 0.548199 0.109 Uiso 1 1 calc R U . . .
B20 B 1.0517(4) 0.7429(3) 0.5795(3) 0.0936(11) Uani 1 1 d . . . . .
H20 H 1.049738 0.689223 0.543132 0.112 Uiso 1 1 calc R U . . .
C57A C 0.4544(9) 0.9217(9) 0.6191(7) 0.113(4) Uani 0.440(10) 1 d . . P A 2
H57C H 0.382196 0.894253 0.648591 0.135 Uiso 0.440(10) 1 calc R U P A 2
H57D H 0.448504 0.983717 0.595486 0.135 Uiso 0.440(10) 1 calc R U P A 2
C58A C 0.519(4) 0.869(2) 0.550(2) 0.26(3) Uani 0.440(10) 1 d . . P A 2
H58D H 0.583337 0.904262 0.513218 0.392 Uiso 0.440(10) 1 calc R U P A 2
H58E H 0.476322 0.857456 0.518594 0.392 Uiso 0.440(10) 1 calc R U P A 2
H58F H 0.538573 0.813035 0.574449 0.392 Uiso 0.440(10) 1 calc R U P A 2
C53A C 0.5269(16) 0.6337(13) 0.9690(11) 0.124(5) Uani 0.440(10) 1 d . . P A 2
H53C H 0.457872 0.611020 0.971638 0.149 Uiso 0.440(10) 1 calc R U P A 2
H53D H 0.584951 0.604033 0.930000 0.149 Uiso 0.440(10) 1 calc R U P A 2
C54A C 0.5330(12) 0.6225(12) 1.0534(9) 0.150(6) Uani 0.440(10) 1 d . . P A 2
H54D H 0.604915 0.638813 1.047798 0.225 Uiso 0.440(10) 1 calc R U P A 2
H54E H 0.515655 0.560475 1.079813 0.225 Uiso 0.440(10) 1 calc R U P A 2
H54F H 0.482564 0.660907 1.087376 0.225 Uiso 0.440(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C20 1.900(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(7) . ?
C1 C6 1.374(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.330(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(5) . ?
C6 C7 1.497(4) . ?
C7 C8 1.721(4) . ?
C7 B1 1.717(4) . ?
C7 B4 1.726(5) . ?
C7 B8 1.715(5) . ?
C7 B9 1.705(5) . ?
C8 C9 1.503(4) . ?
C8 B1 1.712(5) . ?
C8 B2 1.717(5) . ?
C8 B3 1.698(5) . ?
C8 B4 1.718(4) . ?
C9 C10 1.399(4) . ?
C9 C14 1.395(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(4) . ?
C11 H11A 0.9300 . ?
C11 C12 1.385(4) . ?
C12 C13 1.398(3) . ?
C12 C17 1.465(3) . ?
C13 C14 1.386(3) . ?
C13 C15 1.526(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.529(3) . ?
C15 C22 1.547(4) . ?
C15 C26 1.536(4) . ?
C16 C17 1.397(4) . ?
C16 C21 1.380(4) . ?
C17 C18 1.383(4) . ?
C18 H18A 0.9300 . ?
C18 C19 1.384(4) . ?
C19 H19A 0.9300 . ?
C19 C20 1.379(4) . ?
C20 C21 1.380(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.501(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.520(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.485(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.488(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.523(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.453(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B1 H1A 1.1000 . ?
B1 B2 1.757(6) . ?
B1 B5 1.766(5) . ?
B1 B9 1.769(5) . ?
B2 H2A 1.1000 . ?
B2 B3 1.750(7) . ?
B2 B5 1.765(6) . ?
B2 B6 1.772(6) . ?
B3 H3A 1.1000 . ?
B3 B4 1.777(7) . ?
B3 B6 1.769(7) . ?
B3 B7 1.771(6) . ?
B4 H4A 1.1000 . ?
B4 B7 1.767(7) . ?
B4 B8 1.775(5) . ?
B5 H5A 1.1000 . ?
B5 B6 1.754(8) . ?
B5 B9 1.774(7) . ?
B5 B10 1.773(7) . ?
B6 H6 1.1000 . ?
B6 B7 1.764(8) . ?
B6 B10 1.767(8) . ?
B7 H7 1.1000 . ?
B7 B8 1.777(8) . ?
B7 B10 1.765(7) . ?
B8 H8 1.1000 . ?
B8 B9 1.770(5) . ?
B8 B10 1.771(7) . ?
B9 H9 1.1000 . ?
B9 B10 1.769(6) . ?
B10 H10A 1.1000 . ?
Br2 C49 1.910(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(6) . ?
C30 C35 1.358(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.304(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.338(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.405(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(5) . ?
C35 C36 1.504(4) . ?
C36 C37 1.727(4) . ?
C36 B11 1.716(4) . ?
C36 B12 1.707(4) . ?
C36 B13 1.710(4) . ?
C36 B14 1.718(4) . ?
C37 C38 1.506(4) . ?
C37 B11 1.724(4) . ?
C37 B14 1.734(4) . ?
C37 B15 1.699(5) . ?
C37 B16 1.692(5) . ?
C38 C39 1.398(4) . ?
C38 C43 1.396(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.379(4) . ?
C41 C42 1.399(4) . ?
C41 C46 1.472(4) . ?
C42 C43 1.374(4) . ?
C42 C44 1.522(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.527(5) . ?
C44 C51 1.527(5) . ?
C44 C55 1.537(6) . ?
C45 C46 1.396(4) . ?
C45 C50 1.391(5) . ?
C46 C47 1.384(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.371(5) . ?
C49 C50 1.370(5) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.478(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 C53 1.588(14) . ?
C52 C53A 1.540(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.519(15) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.502(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C56 H56D 0.9700 . ?
C56 C57 1.644(17) . ?
C56 C57A 1.527(11) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.37(2) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
B11 H11 1.1000 . ?
B11 B12 1.774(5) . ?
B11 B16 1.766(5) . ?
B11 B18 1.755(5) . ?
B12 H12 1.1000 . ?
B12 B13 1.767(5) . ?
B12 B18 1.772(5) . ?
B12 B19 1.770(5) . ?
B13 H13 1.1000 . ?
B13 B14 1.774(5) . ?
B13 B19 1.761(6) . ?
B13 B20 1.772(6) . ?
B14 H14 1.1000 . ?
B14 B15 1.770(6) . ?
B14 B20 1.758(6) . ?
B15 H15 1.1000 . ?
B15 B16 1.767(6) . ?
B15 B17 1.771(7) . ?
B15 B20 1.770(6) . ?
B16 H16 1.1000 . ?
B16 B17 1.775(6) . ?
B16 B18 1.772(6) . ?
B17 H17 1.1000 . ?
B17 B18 1.769(6) . ?
B17 B19 1.777(7) . ?
B17 B20 1.766(7) . ?
B18 H18 1.1000 . ?
B18 B19 1.773(6) . ?
B19 H19 1.1000 . ?
B19 B20 1.778(6) . ?
B20 H20 1.1000 . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C57A C58A 1.51(3) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C54A 1.48(2) . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?

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
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C6 C1 C2 120.8(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(6) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 118.3(4) . . ?
C1 C6 C7 120.8(3) . . ?
C5 C6 C7 120.8(4) . . ?
C6 C7 C8 118.4(2) . . ?
C6 C7 B1 116.9(3) . . ?
C6 C7 B4 119.9(3) . . ?
C6 C7 B8 123.1(3) . . ?
C6 C7 B9 121.2(3) . . ?
C8 C7 B4 59.81(18) . . ?
B1 C7 C8 59.73(18) . . ?
B1 C7 B4 110.4(3) . . ?
B8 C7 C8 109.7(3) . . ?
B8 C7 B1 112.6(3) . . ?
B8 C7 B4 62.1(2) . . ?
B9 C7 C8 109.7(2) . . ?
B9 C7 B1 62.26(18) . . ?
B9 C7 B4 112.5(3) . . ?
B9 C7 B8 62.3(2) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 B1 119.8(2) . . ?
C9 C8 B2 122.4(2) . . ?
C9 C8 B3 121.1(3) . . ?
C9 C8 B4 117.2(2) . . ?
B1 C8 C7 60.04(18) . . ?
B1 C8 B2 61.7(2) . . ?
B1 C8 B4 111.0(2) . . ?
B2 C8 C7 109.5(2) . . ?
B2 C8 B4 112.7(3) . . ?
B3 C8 C7 110.0(2) . . ?
B3 C8 B1 111.7(3) . . ?
B3 C8 B2 61.6(3) . . ?
B3 C8 B4 62.7(2) . . ?
B4 C8 C7 60.26(19) . . ?
C10 C9 C8 119.2(2) . . ?
C14 C9 C8 121.8(2) . . ?
C14 C9 C10 118.9(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11A 120.4 . . ?
C10 C11 C12 119.3(2) . . ?
C12 C11 H11A 120.4 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 C17 131.4(2) . . ?
C13 C12 C17 108.2(2) . . ?
C12 C13 C15 110.9(2) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 C15 129.0(2) . . ?
C9 C14 H14A 120.0 . . ?
C13 C14 C9 119.9(2) . . ?
C13 C14 H14A 120.0 . . ?
C13 C15 C16 101.3(2) . . ?
C13 C15 C22 112.8(2) . . ?
C13 C15 C26 111.7(2) . . ?
C16 C15 C22 111.4(2) . . ?
C16 C15 C26 111.7(2) . . ?
C26 C15 C22 107.8(2) . . ?
C17 C16 C15 110.2(2) . . ?
C21 C16 C15 128.8(2) . . ?
C21 C16 C17 121.0(2) . . ?
C16 C17 C12 109.3(2) . . ?
C18 C17 C12 130.5(2) . . ?
C18 C17 C16 120.2(2) . . ?
C17 C18 H18A 120.5 . . ?
C17 C18 C19 119.1(3) . . ?
C19 C18 H18A 120.5 . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 Br1 118.7(2) . . ?
C19 C20 C21 122.2(2) . . ?
C21 C20 Br1 119.1(2) . . ?
C16 C21 C20 117.8(3) . . ?
C16 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C15 C22 H22A 108.0 . . ?
C15 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 C15 117.3(2) . . ?
C23 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C22 C23 C24 113.8(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.6(4) . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 108.2 . . ?
C15 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 C15 116.2(2) . . ?
C27 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C26 C27 C28 114.0(3) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.6(4) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 B1 H1A 122.6 . . ?
C7 B1 B2 107.8(3) . . ?
C7 B1 B5 106.1(3) . . ?
C7 B1 B9 58.52(19) . . ?
C8 B1 C7 60.23(17) . . ?
C8 B1 H1A 122.5 . . ?
C8 B1 B2 59.3(2) . . ?
C8 B1 B5 106.3(3) . . ?
C8 B1 B9 107.1(2) . . ?
B2 B1 H1A 121.2 . . ?
B2 B1 B5 60.1(2) . . ?
B2 B1 B9 108.9(3) . . ?
B5 B1 H1A 122.6 . . ?
B5 B1 B9 60.3(2) . . ?
B9 B1 H1A 121.8 . . ?
C8 B2 B1 59.03(19) . . ?
C8 B2 H2A 123.7 . . ?
C8 B2 B3 58.7(2) . . ?
C8 B2 B5 106.2(3) . . ?
C8 B2 B6 105.8(3) . . ?
B1 B2 H2A 122.0 . . ?
B1 B2 B5 60.2(2) . . ?
B1 B2 B6 107.4(3) . . ?
B3 B2 B1 107.2(3) . . ?
B3 B2 H2A 121.9 . . ?
B3 B2 B5 107.8(3) . . ?
B3 B2 B6 60.3(3) . . ?
B5 B2 H2A 122.0 . . ?
B5 B2 B6 59.5(3) . . ?
B6 B2 H2A 122.4 . . ?
C8 B3 B2 59.7(2) . . ?
C8 B3 H3A 123.1 . . ?
C8 B3 B4 59.2(2) . . ?
C8 B3 B6 106.7(3) . . ?
C8 B3 B7 106.2(3) . . ?
B2 B3 H3A 121.1 . . ?
B2 B3 B4 108.3(3) . . ?
B2 B3 B6 60.5(3) . . ?
B2 B3 B7 108.3(3) . . ?
B4 B3 H3A 121.8 . . ?
B6 B3 H3A 122.0 . . ?
B6 B3 B4 107.7(3) . . ?
B6 B3 B7 59.8(3) . . ?
B7 B3 H3A 122.2 . . ?
B7 B3 B4 59.7(3) . . ?
C7 B4 B3 106.1(3) . . ?
C7 B4 H4A 123.2 . . ?
C7 B4 B7 105.6(3) . . ?
C7 B4 B8 58.6(2) . . ?
C8 B4 C7 59.93(17) . . ?
C8 B4 B3 58.1(2) . . ?
C8 B4 H4A 123.1 . . ?
C8 B4 B7 105.5(3) . . ?
C8 B4 B8 107.0(3) . . ?
B3 B4 H4A 122.2 . . ?
B7 B4 B3 60.0(3) . . ?
B7 B4 H4A 122.9 . . ?
B7 B4 B8 60.2(3) . . ?
B8 B4 B3 108.3(3) . . ?
B8 B4 H4A 121.6 . . ?
B1 B5 H5A 122.2 . . ?
B1 B5 B9 60.0(2) . . ?
B1 B5 B10 107.5(3) . . ?
B2 B5 B1 59.7(2) . . ?
B2 B5 H5A 121.3 . . ?
B2 B5 B9 108.3(3) . . ?
B2 B5 B10 108.5(3) . . ?
B6 B5 B1 107.7(3) . . ?
B6 B5 B2 60.5(3) . . ?
B6 B5 H5A 121.6 . . ?
B6 B5 B9 108.2(3) . . ?
B6 B5 B10 60.1(3) . . ?
B9 B5 H5A 121.6 . . ?
B10 B5 H5A 121.8 . . ?
B10 B5 B9 59.8(3) . . ?
B2 B6 H6 121.9 . . ?
B3 B6 B2 59.2(3) . . ?
B3 B6 H6 122.1 . . ?
B5 B6 B2 60.1(3) . . ?
B5 B6 B3 107.4(3) . . ?
B5 B6 H6 121.7 . . ?
B5 B6 B7 108.1(4) . . ?
B5 B6 B10 60.4(3) . . ?
B7 B6 B2 107.7(3) . . ?
B7 B6 B3 60.2(3) . . ?
B7 B6 H6 121.7 . . ?
B7 B6 B10 60.0(3) . . ?
B10 B6 B2 108.4(4) . . ?
B10 B6 B3 108.1(4) . . ?
B10 B6 H6 121.3 . . ?
B3 B7 H7 121.5 . . ?
B3 B7 B8 108.5(3) . . ?
B4 B7 B3 60.3(2) . . ?
B4 B7 H7 121.6 . . ?
B4 B7 B8 60.1(3) . . ?
B6 B7 B3 60.1(3) . . ?
B6 B7 B4 108.4(3) . . ?
B6 B7 H7 121.5 . . ?
B6 B7 B8 108.4(3) . . ?
B6 B7 B10 60.1(3) . . ?
B8 B7 H7 121.5 . . ?
B10 B7 B3 108.1(3) . . ?
B10 B7 B4 108.0(3) . . ?
B10 B7 H7 121.8 . . ?
B10 B7 B8 60.0(3) . . ?
C7 B8 B4 59.25(19) . . ?
C7 B8 B7 105.6(3) . . ?
C7 B8 H8 123.8 . . ?
C7 B8 B9 58.54(19) . . ?
C7 B8 B10 105.6(3) . . ?
B4 B8 B7 59.7(3) . . ?
B4 B8 H8 121.9 . . ?
B7 B8 H8 122.5 . . ?
B9 B8 B4 107.1(2) . . ?
B9 B8 B7 107.2(3) . . ?
B9 B8 H8 122.2 . . ?
B9 B8 B10 59.9(3) . . ?
B10 B8 B4 107.4(3) . . ?
B10 B8 B7 59.6(3) . . ?
B10 B8 H8 122.3 . . ?
C7 B9 B1 59.22(18) . . ?
C7 B9 B5 106.3(3) . . ?
C7 B9 B8 59.1(2) . . ?
C7 B9 H9 123.4 . . ?
C7 B9 B10 106.1(3) . . ?
B1 B9 B5 59.8(2) . . ?
B1 B9 B8 107.6(3) . . ?
B1 B9 H9 122.0 . . ?
B5 B9 H9 122.0 . . ?
B8 B9 B5 108.1(3) . . ?
B8 B9 H9 121.6 . . ?
B10 B9 B1 107.5(3) . . ?
B10 B9 B5 60.0(3) . . ?
B10 B9 B8 60.1(3) . . ?
B10 B9 H9 122.2 . . ?
B5 B10 H10A 122.1 . . ?
B6 B10 B5 59.4(3) . . ?
B6 B10 B8 108.5(3) . . ?
B6 B10 B9 107.8(3) . . ?
B6 B10 H10A 121.8 . . ?
B7 B10 B5 107.2(3) . . ?
B7 B10 B6 59.9(3) . . ?
B7 B10 B8 60.4(3) . . ?
B7 B10 B9 107.8(3) . . ?
B7 B10 H10A 122.0 . . ?
B8 B10 B5 108.2(3) . . ?
B8 B10 H10A 121.2 . . ?
B9 B10 B5 60.1(2) . . ?
B9 B10 B8 60.0(2) . . ?
B9 B10 H10A 121.8 . . ?
C31 C30 H30 119.4 . . ?
C35 C30 H30 119.4 . . ?
C35 C30 C31 121.2(4) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.9(6) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(5) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(5) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 117.1(4) . . ?
C30 C35 C36 121.7(3) . . ?
C34 C35 C36 121.2(3) . . ?
C35 C36 C37 118.5(2) . . ?
C35 C36 B11 117.3(2) . . ?
C35 C36 B12 120.9(2) . . ?
C35 C36 B13 122.2(2) . . ?
C35 C36 B14 118.7(2) . . ?
B11 C36 C37 60.12(17) . . ?
B11 C36 B14 111.6(2) . . ?
B12 C36 C37 110.3(2) . . ?
B12 C36 B11 62.44(19) . . ?
B12 C36 B13 62.3(2) . . ?
B12 C36 B14 113.2(2) . . ?
B13 C36 C37 110.2(2) . . ?
B13 C36 B11 112.9(2) . . ?
B13 C36 B14 62.32(19) . . ?
B14 C36 C37 60.43(17) . . ?
C36 C37 B14 59.54(17) . . ?
C38 C37 C36 119.1(2) . . ?
C38 C37 B11 119.5(2) . . ?
C38 C37 B14 117.4(2) . . ?
C38 C37 B15 121.0(3) . . ?
C38 C37 B16 122.3(2) . . ?
B11 C37 C36 59.61(17) . . ?
B11 C37 B14 110.4(2) . . ?
B15 C37 C36 109.3(2) . . ?
B15 C37 B11 112.9(3) . . ?
B15 C37 B14 62.1(2) . . ?
B16 C37 C36 109.5(2) . . ?
B16 C37 B11 62.2(2) . . ?
B16 C37 B14 112.9(3) . . ?
B16 C37 B15 62.8(2) . . ?
C39 C38 C37 121.1(2) . . ?
C43 C38 C37 120.4(2) . . ?
C43 C38 C39 118.5(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 119.7(3) . . ?
C40 C41 C46 132.0(3) . . ?
C42 C41 C46 108.3(3) . . ?
C41 C42 C44 111.3(3) . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 C44 128.4(3) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(3) . . ?
C42 C43 H43 119.8 . . ?
C42 C44 C45 100.8(2) . . ?
C42 C44 C51 110.9(3) . . ?
C42 C44 C55 111.8(3) . . ?
C45 C44 C55 111.4(3) . . ?
C51 C44 C45 112.4(3) . . ?
C51 C44 C55 109.4(3) . . ?
C46 C45 C44 111.3(3) . . ?
C50 C45 C44 128.3(3) . . ?
C50 C45 C46 120.4(3) . . ?
C45 C46 C41 108.3(3) . . ?
C47 C46 C41 131.7(3) . . ?
C47 C46 C45 120.0(3) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 Br2 119.0(3) . . ?
C50 C49 Br2 118.4(3) . . ?
C50 C49 C48 122.6(3) . . ?
C45 C50 H50 121.1 . . ?
C49 C50 C45 117.9(3) . . ?
C49 C50 H50 121.1 . . ?
C44 C51 H51A 108.1 . . ?
C44 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C52 C51 C44 116.9(3) . . ?
C52 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
C51 C52 H52A 105.9 . . ?
C51 C52 H52B 105.9 . . ?
C51 C52 H52C 112.3 . . ?
C51 C52 H52D 112.3 . . ?
C51 C52 C53 125.6(7) . . ?
C51 C52 C53A 97.1(7) . . ?
H52A C52 H52B 106.2 . . ?
H52C C52 H52D 109.9 . . ?
C53 C52 H52A 105.9 . . ?
C53 C52 H52B 105.9 . . ?
C53A C52 H52C 112.3 . . ?
C53A C52 H52D 112.3 . . ?
C52 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 C52 109.1(8) . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C44 C55 H55A 108.5 . . ?
C44 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 C44 115.0(3) . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C55 C56 H56C 108.4 . . ?
C55 C56 H56D 108.4 . . ?
C55 C56 C57 111.2(8) . . ?
C55 C56 C57A 115.4(6) . . ?
H56A C56 H56B 108.0 . . ?
H56C C56 H56D 107.5 . . ?
C57 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
C57A C56 H56C 108.4 . . ?
C57A C56 H56D 108.4 . . ?
C56 C57 H57A 110.1 . . ?
C56 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C58 C57 C56 108.1(17) . . ?
C58 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C36 B11 C37 60.27(16) . . ?
C36 B11 H11 123.1 . . ?
C36 B11 B12 58.54(18) . . ?
C36 B11 B16 106.6(2) . . ?
C36 B11 B18 105.6(2) . . ?
C37 B11 H11 123.0 . . ?
C37 B11 B12 107.3(2) . . ?
C37 B11 B16 57.98(19) . . ?
C37 B11 B18 105.6(2) . . ?
B12 B11 H11 121.3 . . ?
B16 B11 H11 121.8 . . ?
B16 B11 B12 109.0(3) . . ?
B18 B11 H11 122.8 . . ?
B18 B11 B12 60.3(2) . . ?
B18 B11 B16 60.4(2) . . ?
C36 B12 B11 59.02(18) . . ?
C36 B12 H12 124.0 . . ?
C36 B12 B13 58.94(18) . . ?
C36 B12 B18 105.2(3) . . ?
C36 B12 B19 105.4(3) . . ?
B11 B12 H12 122.0 . . ?
B13 B12 B11 107.5(2) . . ?
B13 B12 H12 121.8 . . ?
B13 B12 B18 107.5(3) . . ?
B13 B12 B19 59.7(2) . . ?
B18 B12 B11 59.3(2) . . ?
B18 B12 H12 122.5 . . ?
B19 B12 B11 107.4(3) . . ?
B19 B12 H12 122.4 . . ?
B19 B12 B18 60.1(2) . . ?
C36 B13 B12 58.77(18) . . ?
C36 B13 H13 124.1 . . ?
C36 B13 B14 59.07(18) . . ?
C36 B13 B19 105.6(3) . . ?
C36 B13 B20 105.4(3) . . ?
B12 B13 H13 121.5 . . ?
B12 B13 B14 107.7(3) . . ?
B12 B13 B20 108.3(3) . . ?
B14 B13 H13 121.9 . . ?
B19 B13 B12 60.2(2) . . ?
B19 B13 H13 122.0 . . ?
B19 B13 B14 107.8(3) . . ?
B19 B13 B20 60.4(2) . . ?
B20 B13 H13 122.1 . . ?
B20 B13 B14 59.4(2) . . ?
C36 B14 C37 60.03(17) . . ?
C36 B14 B13 58.61(18) . . ?
C36 B14 H14 123.1 . . ?
C36 B14 B15 106.4(2) . . ?
C36 B14 B20 105.7(3) . . ?
C37 B14 B13 106.9(2) . . ?
C37 B14 H14 123.2 . . ?
C37 B14 B15 58.00(19) . . ?
C37 B14 B20 105.5(3) . . ?
B13 B14 H14 121.6 . . ?
B15 B14 B13 108.6(3) . . ?
B15 B14 H14 122.0 . . ?
B20 B14 B13 60.2(2) . . ?
B20 B14 H14 122.8 . . ?
B20 B14 B15 60.2(2) . . ?
C37 B15 B14 59.93(19) . . ?
C37 B15 H15 123.4 . . ?
C37 B15 B16 58.40(19) . . ?
C37 B15 B17 105.7(3) . . ?
C37 B15 B20 106.4(3) . . ?
B14 B15 H15 121.8 . . ?
B14 B15 B17 107.2(3) . . ?
B16 B15 B14 107.6(3) . . ?
B16 B15 H15 121.8 . . ?
B16 B15 B17 60.2(2) . . ?
B16 B15 B20 108.1(3) . . ?
B17 B15 H15 122.4 . . ?
B20 B15 B14 59.5(2) . . ?
B20 B15 H15 122.0 . . ?
B20 B15 B17 59.8(3) . . ?
C37 B16 B11 59.77(18) . . ?
C37 B16 B15 58.8(2) . . ?
C37 B16 H16 123.4 . . ?
C37 B16 B17 105.8(3) . . ?
C37 B16 B18 106.2(3) . . ?
B11 B16 B15 107.7(3) . . ?
B11 B16 H16 121.9 . . ?
B11 B16 B17 107.2(3) . . ?
B11 B16 B18 59.5(2) . . ?
B15 B16 H16 121.8 . . ?
B15 B16 B17 60.0(3) . . ?
B15 B16 B18 107.8(3) . . ?
B17 B16 H16 122.4 . . ?
B18 B16 H16 122.2 . . ?
B18 B16 B17 59.8(3) . . ?
B15 B17 B16 59.8(2) . . ?
B15 B17 H17 121.7 . . ?
B15 B17 B19 108.4(3) . . ?
B16 B17 H17 121.8 . . ?
B16 B17 B19 108.3(3) . . ?
B18 B17 B15 107.8(3) . . ?
B18 B17 B16 60.0(2) . . ?
B18 B17 H17 121.9 . . ?
B18 B17 B19 60.0(2) . . ?
B19 B17 H17 121.4 . . ?
B20 B17 B15 60.1(3) . . ?
B20 B17 B16 107.9(3) . . ?
B20 B17 H17 121.7 . . ?
B20 B17 B18 107.9(3) . . ?
B20 B17 B19 60.3(2) . . ?
B11 B18 B12 60.4(2) . . ?
B11 B18 B16 60.1(2) . . ?
B11 B18 B17 108.0(3) . . ?
B11 B18 H18 121.7 . . ?
B11 B18 B19 108.1(3) . . ?
B12 B18 H18 121.3 . . ?
B12 B18 B19 59.9(2) . . ?
B16 B18 B12 108.8(3) . . ?
B16 B18 H18 121.2 . . ?
B16 B18 B19 108.6(3) . . ?
B17 B18 B12 108.3(3) . . ?
B17 B18 B16 60.2(2) . . ?
B17 B18 H18 121.6 . . ?
B17 B18 B19 60.2(2) . . ?
B19 B18 H18 121.6 . . ?
B12 B19 B17 108.1(3) . . ?
B12 B19 B18 60.0(2) . . ?
B12 B19 H19 121.5 . . ?
B12 B19 B20 107.9(3) . . ?
B13 B19 B12 60.1(2) . . ?
B13 B19 B17 107.9(3) . . ?
B13 B19 B18 107.8(3) . . ?
B13 B19 H19 121.6 . . ?
B13 B19 B20 60.1(2) . . ?
B17 B19 H19 121.8 . . ?
B17 B19 B20 59.6(3) . . ?
B18 B19 B17 59.8(3) . . ?
B18 B19 H19 122.1 . . ?
B18 B19 B20 107.2(3) . . ?
B20 B19 H19 122.1 . . ?
B13 B20 B19 59.5(2) . . ?
B13 B20 H20 121.6 . . ?
B14 B20 B13 60.3(2) . . ?
B14 B20 B15 60.2(2) . . ?
B14 B20 B17 108.0(3) . . ?
B14 B20 B19 107.8(3) . . ?
B14 B20 H20 121.7 . . ?
B15 B20 B13 108.7(3) . . ?
B15 B20 B19 108.3(3) . . ?
B15 B20 H20 121.2 . . ?
B17 B20 B13 107.9(3) . . ?
B17 B20 B15 60.1(3) . . ?
B17 B20 B19 60.2(3) . . ?
B17 B20 H20 121.7 . . ?
B19 B20 H20 121.9 . . ?
C56 C57A H57C 110.2 . . ?
C56 C57A H57D 110.2 . . ?
H57C C57A H57D 108.5 . . ?
C58A C57A C56 108(2) . . ?
C58A C57A H57C 110.2 . . ?
C58A C57A H57D 110.2 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C52 C53A H53C 111.7 . . ?
C52 C53A H53D 111.7 . . ?
H53C C53A H53D 109.5 . . ?
C54A C53A C52 100.2(13) . . ?
C54A C53A H53C 111.7 . . ?
C54A C53A H53D 111.7 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?

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
Br1 C20 C21 C16 179.9(2) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C1 C6 C7 C8 99.2(3) . . . . ?
C1 C6 C7 B1 30.9(4) . . . . ?
C1 C6 C7 B4 168.9(3) . . . . ?
C1 C6 C7 B8 -116.8(4) . . . . ?
C1 C6 C7 B9 -41.5(4) . . . . ?
C2 C1 C6 C5 2.4(6) . . . . ?
C2 C1 C6 C7 179.3(4) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 C1 -2.3(6) . . . . ?
C4 C5 C6 C7 -179.1(4) . . . . ?
C5 C6 C7 C8 -84.0(4) . . . . ?
C5 C6 C7 B1 -152.4(3) . . . . ?
C5 C6 C7 B4 -14.4(4) . . . . ?
C5 C6 C7 B8 60.0(4) . . . . ?
C5 C6 C7 B9 135.3(3) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
C6 C7 C8 C9 3.4(4) . . . . ?
C6 C7 C8 B1 -106.2(3) . . . . ?
C6 C7 C8 B2 -144.5(3) . . . . ?
C6 C7 C8 B3 149.6(3) . . . . ?
C6 C7 C8 B4 110.0(3) . . . . ?
C6 C7 B1 C8 108.7(3) . . . . ?
C6 C7 B1 B2 145.5(2) . . . . ?
C6 C7 B1 B5 -151.4(3) . . . . ?
C6 C7 B1 B9 -112.9(3) . . . . ?
C6 C7 B4 C8 -107.4(3) . . . . ?
C6 C7 B4 B3 -144.0(3) . . . . ?
C6 C7 B4 B7 153.4(3) . . . . ?
C6 C7 B4 B8 114.1(3) . . . . ?
C6 C7 B8 B4 -109.2(3) . . . . ?
C6 C7 B8 B7 -148.3(3) . . . . ?
C6 C7 B8 B9 110.8(3) . . . . ?
C6 C7 B8 B10 149.5(3) . . . . ?
C6 C7 B9 B1 106.2(3) . . . . ?
C6 C7 B9 B5 144.5(3) . . . . ?
C6 C7 B9 B8 -113.8(3) . . . . ?
C6 C7 B9 B10 -152.7(3) . . . . ?
C7 C8 C9 C10 108.4(3) . . . . ?
C7 C8 C9 C14 -74.6(3) . . . . ?
C7 C8 B1 B2 -138.5(2) . . . . ?
C7 C8 B1 B5 -99.6(3) . . . . ?
C7 C8 B1 B9 -36.3(2) . . . . ?
C7 C8 B2 B1 37.5(2) . . . . ?
C7 C8 B2 B3 -102.8(3) . . . . ?
C7 C8 B2 B5 -1.4(4) . . . . ?
C7 C8 B2 B6 -63.6(4) . . . . ?
C7 C8 B3 B2 102.0(3) . . . . ?
C7 C8 B3 B4 -38.5(2) . . . . ?
C7 C8 B3 B6 62.4(4) . . . . ?
C7 C8 B3 B7 -0.1(4) . . . . ?
C7 C8 B4 B3 137.6(3) . . . . ?
C7 C8 B4 B7 99.3(3) . . . . ?
C7 C8 B4 B8 36.3(3) . . . . ?
C7 B1 B2 C8 -37.2(2) . . . . ?
C7 B1 B2 B3 -2.3(3) . . . . ?
C7 B1 B2 B5 98.7(3) . . . . ?
C7 B1 B2 B6 61.1(3) . . . . ?
C7 B1 B5 B2 -101.6(3) . . . . ?
C7 B1 B5 B6 -63.5(4) . . . . ?
C7 B1 B5 B9 37.7(3) . . . . ?
C7 B1 B5 B10 0.0(4) . . . . ?
C7 B1 B9 B5 -136.5(3) . . . . ?
C7 B1 B9 B8 -35.4(3) . . . . ?
C7 B1 B9 B10 -98.7(3) . . . . ?
C7 B4 B7 B3 99.9(3) . . . . ?
C7 B4 B7 B6 62.5(4) . . . . ?
C7 B4 B7 B8 -38.6(3) . . . . ?
C7 B4 B7 B10 -1.1(4) . . . . ?
C7 B4 B8 B7 135.3(3) . . . . ?
C7 B4 B8 B9 35.0(3) . . . . ?
C7 B4 B8 B10 98.1(3) . . . . ?
C7 B8 B9 B1 35.4(3) . . . . ?
C7 B8 B9 B5 98.5(3) . . . . ?
C7 B8 B9 B10 135.9(3) . . . . ?
C7 B8 B10 B5 -0.7(4) . . . . ?
C7 B8 B10 B6 62.3(4) . . . . ?
C7 B8 B10 B7 99.2(3) . . . . ?
C7 B8 B10 B9 -38.1(3) . . . . ?
C7 B9 B10 B5 -99.8(3) . . . . ?
C7 B9 B10 B6 -63.0(4) . . . . ?
C7 B9 B10 B7 0.2(4) . . . . ?
C7 B9 B10 B8 38.5(2) . . . . ?
C8 C7 B1 B2 36.8(2) . . . . ?
C8 C7 B1 B5 99.9(3) . . . . ?
C8 C7 B1 B9 138.4(3) . . . . ?
C8 C7 B4 B3 -36.6(2) . . . . ?
C8 C7 B4 B7 -99.2(3) . . . . ?
C8 C7 B4 B8 -138.5(3) . . . . ?
C8 C7 B8 B4 37.5(3) . . . . ?
C8 C7 B8 B7 -1.6(4) . . . . ?
C8 C7 B8 B9 -102.5(3) . . . . ?
C8 C7 B8 B10 -63.8(3) . . . . ?
C8 C7 B9 B1 -37.5(2) . . . . ?
C8 C7 B9 B5 0.8(3) . . . . ?
C8 C7 B9 B8 102.5(3) . . . . ?
C8 C7 B9 B10 63.6(3) . . . . ?
C8 C9 C10 C11 175.6(2) . . . . ?
C8 C9 C14 C13 -176.5(2) . . . . ?
C8 B1 B2 B3 34.8(2) . . . . ?
C8 B1 B2 B5 135.9(3) . . . . ?
C8 B1 B2 B6 98.3(3) . . . . ?
C8 B1 B5 B2 -38.6(3) . . . . ?
C8 B1 B5 B6 -0.4(4) . . . . ?
C8 B1 B5 B9 100.7(3) . . . . ?
C8 B1 B5 B10 63.0(4) . . . . ?
C8 B1 B9 C7 37.1(2) . . . . ?
C8 B1 B9 B5 -99.4(3) . . . . ?
C8 B1 B9 B8 1.7(4) . . . . ?
C8 B1 B9 B10 -61.6(3) . . . . ?
C8 B2 B3 B4 35.1(2) . . . . ?
C8 B2 B3 B6 135.5(3) . . . . ?
C8 B2 B3 B7 98.4(3) . . . . ?
C8 B2 B5 B1 38.4(2) . . . . ?
C8 B2 B5 B6 -99.1(3) . . . . ?
C8 B2 B5 B9 1.9(4) . . . . ?
C8 B2 B5 B10 -61.5(4) . . . . ?
C8 B2 B6 B3 -38.4(3) . . . . ?
C8 B2 B6 B5 99.8(3) . . . . ?
C8 B2 B6 B7 -1.3(5) . . . . ?
C8 B2 B6 B10 62.1(4) . . . . ?
C8 B3 B4 C7 37.4(2) . . . . ?
C8 B3 B4 B7 136.4(3) . . . . ?
C8 B3 B4 B8 99.0(3) . . . . ?
C8 B3 B6 B2 39.2(3) . . . . ?
C8 B3 B6 B5 1.9(5) . . . . ?
C8 B3 B6 B7 -99.3(3) . . . . ?
C8 B3 B6 B10 -61.9(4) . . . . ?
C8 B3 B7 B4 -38.1(3) . . . . ?
C8 B3 B7 B6 100.2(4) . . . . ?
C8 B3 B7 B8 -0.8(5) . . . . ?
C8 B3 B7 B10 62.7(4) . . . . ?
C8 B4 B7 B3 37.5(3) . . . . ?
C8 B4 B7 B6 0.1(4) . . . . ?
C8 B4 B7 B8 -101.0(3) . . . . ?
C8 B4 B7 B10 -63.5(4) . . . . ?
C8 B4 B8 C7 -36.9(2) . . . . ?
C8 B4 B8 B7 98.4(3) . . . . ?
C8 B4 B8 B9 -1.8(4) . . . . ?
C8 B4 B8 B10 61.3(4) . . . . ?
C9 C8 B1 C7 -108.4(3) . . . . ?
C9 C8 B1 B2 113.1(3) . . . . ?
C9 C8 B1 B5 152.1(3) . . . . ?
C9 C8 B1 B9 -144.7(3) . . . . ?
C9 C8 B2 B1 -109.1(3) . . . . ?
C9 C8 B2 B3 110.6(3) . . . . ?
C9 C8 B2 B5 -148.0(3) . . . . ?
C9 C8 B2 B6 149.9(3) . . . . ?
C9 C8 B3 B2 -112.7(3) . . . . ?
C9 C8 B3 B4 106.8(3) . . . . ?
C9 C8 B3 B6 -152.2(3) . . . . ?
C9 C8 B3 B7 145.2(3) . . . . ?
C9 C8 B4 C7 109.5(3) . . . . ?
C9 C8 B4 B3 -112.8(3) . . . . ?
C9 C8 B4 B7 -151.2(3) . . . . ?
C9 C8 B4 B8 145.8(3) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C9 C14 C13 0.6(4) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C10 C11 C12 C17 -178.7(3) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C11 C12 C13 C15 -179.7(2) . . . . ?
C11 C12 C17 C16 -180.0(3) . . . . ?
C11 C12 C17 C18 0.4(5) . . . . ?
C12 C13 C14 C9 1.1(4) . . . . ?
C12 C13 C15 C16 -0.3(3) . . . . ?
C12 C13 C15 C22 -119.5(2) . . . . ?
C12 C13 C15 C26 118.8(2) . . . . ?
C12 C17 C18 C19 -179.6(3) . . . . ?
C13 C12 C17 C16 0.4(3) . . . . ?
C13 C12 C17 C18 -179.3(3) . . . . ?
C13 C15 C16 C17 0.5(3) . . . . ?
C13 C15 C16 C21 179.8(3) . . . . ?
C13 C15 C22 C23 61.5(3) . . . . ?
C13 C15 C26 C27 -54.8(3) . . . . ?
C14 C9 C10 C11 -1.5(4) . . . . ?
C14 C13 C15 C16 -177.9(3) . . . . ?
C14 C13 C15 C22 62.8(4) . . . . ?
C14 C13 C15 C26 -58.9(4) . . . . ?
C15 C13 C14 C9 178.6(2) . . . . ?
C15 C16 C17 C12 -0.6(3) . . . . ?
C15 C16 C17 C18 179.1(2) . . . . ?
C15 C16 C21 C20 -179.5(3) . . . . ?
C15 C22 C23 C24 178.7(3) . . . . ?
C15 C26 C27 C28 176.4(3) . . . . ?
C16 C15 C22 C23 -51.7(3) . . . . ?
C16 C15 C26 C27 58.0(3) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C12 C13 C14 177.9(2) . . . . ?
C17 C12 C13 C15 0.0(3) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 Br1 -179.3(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C16 0.1(4) . . . . ?
C21 C16 C17 C12 -179.9(2) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
C22 C15 C16 C17 120.8(2) . . . . ?
C22 C15 C16 C21 -60.0(4) . . . . ?
C22 C15 C26 C27 -179.3(3) . . . . ?
C22 C23 C24 C25 -172.3(4) . . . . ?
C26 C15 C16 C17 -118.6(2) . . . . ?
C26 C15 C16 C21 60.7(4) . . . . ?
C26 C15 C22 C23 -174.6(3) . . . . ?
C26 C27 C28 C29 -63.1(6) . . . . ?
B1 C7 C8 C9 109.7(3) . . . . ?
B1 C7 C8 B2 -38.2(2) . . . . ?
B1 C7 C8 B3 -104.2(3) . . . . ?
B1 C7 C8 B4 -143.8(3) . . . . ?
B1 C7 B4 C8 33.0(2) . . . . ?
B1 C7 B4 B3 -3.6(3) . . . . ?
B1 C7 B4 B7 -66.2(3) . . . . ?
B1 C7 B4 B8 -105.5(3) . . . . ?
B1 C7 B8 B4 101.9(3) . . . . ?
B1 C7 B8 B7 62.9(4) . . . . ?
B1 C7 B8 B9 -38.0(3) . . . . ?
B1 C7 B8 B10 0.7(4) . . . . ?
B1 C7 B9 B5 38.3(3) . . . . ?
B1 C7 B9 B8 140.0(3) . . . . ?
B1 C7 B9 B10 101.1(3) . . . . ?
B1 C8 C9 C10 178.5(2) . . . . ?
B1 C8 C9 C14 -4.4(4) . . . . ?
B1 C8 B2 B3 -140.3(3) . . . . ?
B1 C8 B2 B5 -38.9(3) . . . . ?
B1 C8 B2 B6 -101.1(3) . . . . ?
B1 C8 B3 B2 37.2(3) . . . . ?
B1 C8 B3 B4 -103.3(3) . . . . ?
B1 C8 B3 B6 -2.3(4) . . . . ?
B1 C8 B3 B7 -64.9(4) . . . . ?
B1 C8 B4 C7 -33.3(2) . . . . ?
B1 C8 B4 B3 104.3(3) . . . . ?
B1 C8 B4 B7 66.0(3) . . . . ?
B1 C8 B4 B8 3.0(4) . . . . ?
B1 B2 B3 C8 -35.0(2) . . . . ?
B1 B2 B3 B4 0.2(3) . . . . ?
B1 B2 B3 B6 100.5(3) . . . . ?
B1 B2 B3 B7 63.5(4) . . . . ?
B1 B2 B5 B6 -137.5(3) . . . . ?
B1 B2 B5 B9 -36.5(3) . . . . ?
B1 B2 B5 B10 -99.9(3) . . . . ?
B1 B2 B6 B3 -100.3(3) . . . . ?
B1 B2 B6 B5 37.9(3) . . . . ?
B1 B2 B6 B7 -63.2(4) . . . . ?
B1 B2 B6 B10 0.3(5) . . . . ?
B1 B5 B6 B2 -37.8(3) . . . . ?
B1 B5 B6 B3 -0.9(5) . . . . ?
B1 B5 B6 B7 62.6(4) . . . . ?
B1 B5 B6 B10 100.4(3) . . . . ?
B1 B5 B9 C7 -38.0(2) . . . . ?
B1 B5 B9 B8 -100.2(3) . . . . ?
B1 B5 B9 B10 -137.6(3) . . . . ?
B1 B5 B10 B6 -100.8(4) . . . . ?
B1 B5 B10 B7 -63.2(5) . . . . ?
B1 B5 B10 B8 0.4(5) . . . . ?
B1 B5 B10 B9 37.8(3) . . . . ?
B1 B9 B10 B5 -37.7(3) . . . . ?
B1 B9 B10 B6 -0.9(4) . . . . ?
B1 B9 B10 B7 62.4(4) . . . . ?
B1 B9 B10 B8 100.6(3) . . . . ?
B2 C8 C9 C10 -108.0(3) . . . . ?
B2 C8 C9 C14 69.0(4) . . . . ?
B2 C8 B1 C7 138.5(2) . . . . ?
B2 C8 B1 B5 39.0(3) . . . . ?
B2 C8 B1 B9 102.2(3) . . . . ?
B2 C8 B3 B4 -140.5(3) . . . . ?
B2 C8 B3 B6 -39.5(3) . . . . ?
B2 C8 B3 B7 -102.1(4) . . . . ?
B2 C8 B4 C7 -100.3(3) . . . . ?
B2 C8 B4 B3 37.3(3) . . . . ?
B2 C8 B4 B7 -1.0(4) . . . . ?
B2 C8 B4 B8 -64.0(4) . . . . ?
B2 B1 B5 B6 38.1(3) . . . . ?
B2 B1 B5 B9 139.3(3) . . . . ?
B2 B1 B5 B10 101.6(4) . . . . ?
B2 B1 B9 C7 99.8(3) . . . . ?
B2 B1 B9 B5 -36.7(3) . . . . ?
B2 B1 B9 B8 64.4(4) . . . . ?
B2 B1 B9 B10 1.1(4) . . . . ?
B2 B3 B4 C7 2.0(3) . . . . ?
B2 B3 B4 C8 -35.4(2) . . . . ?
B2 B3 B4 B7 101.0(3) . . . . ?
B2 B3 B4 B8 63.7(3) . . . . ?
B2 B3 B6 B5 -37.3(3) . . . . ?
B2 B3 B6 B7 -138.5(4) . . . . ?
B2 B3 B6 B10 -101.1(4) . . . . ?
B2 B3 B7 B4 -100.9(3) . . . . ?
B2 B3 B7 B6 37.4(3) . . . . ?
B2 B3 B7 B8 -63.7(4) . . . . ?
B2 B3 B7 B10 -0.1(5) . . . . ?
B2 B5 B6 B3 36.9(3) . . . . ?
B2 B5 B6 B7 100.4(3) . . . . ?
B2 B5 B6 B10 138.2(3) . . . . ?
B2 B5 B9 C7 -1.7(4) . . . . ?
B2 B5 B9 B1 36.4(3) . . . . ?
B2 B5 B9 B8 -63.8(4) . . . . ?
B2 B5 B9 B10 -101.2(4) . . . . ?
B2 B5 B10 B6 -37.7(3) . . . . ?
B2 B5 B10 B7 -0.1(5) . . . . ?
B2 B5 B10 B8 63.5(4) . . . . ?
B2 B5 B10 B9 100.9(3) . . . . ?
B2 B6 B7 B3 -36.7(3) . . . . ?
B2 B6 B7 B4 0.8(5) . . . . ?
B2 B6 B7 B8 64.5(4) . . . . ?
B2 B6 B7 B10 101.4(4) . . . . ?
B2 B6 B10 B5 37.5(3) . . . . ?
B2 B6 B10 B7 -100.3(4) . . . . ?
B2 B6 B10 B8 -63.1(4) . . . . ?
B2 B6 B10 B9 0.4(5) . . . . ?
B3 C8 C9 C10 -34.0(4) . . . . ?
B3 C8 C9 C14 143.1(3) . . . . ?
B3 C8 B1 C7 101.3(3) . . . . ?
B3 C8 B1 B2 -37.2(3) . . . . ?
B3 C8 B1 B5 1.7(3) . . . . ?
B3 C8 B1 B9 64.9(3) . . . . ?
B3 C8 B2 B1 140.3(3) . . . . ?
B3 C8 B2 B5 101.4(3) . . . . ?
B3 C8 B2 B6 39.2(3) . . . . ?
B3 C8 B4 C7 -137.6(3) . . . . ?
B3 C8 B4 B7 -38.3(3) . . . . ?
B3 C8 B4 B8 -101.3(3) . . . . ?
B3 B2 B5 B1 100.0(3) . . . . ?
B3 B2 B5 B6 -37.5(3) . . . . ?
B3 B2 B5 B9 63.5(4) . . . . ?
B3 B2 B5 B10 0.1(4) . . . . ?
B3 B2 B6 B5 138.2(4) . . . . ?
B3 B2 B6 B7 37.1(3) . . . . ?
B3 B2 B6 B10 100.5(4) . . . . ?
B3 B4 B7 B6 -37.4(3) . . . . ?
B3 B4 B7 B8 -138.5(3) . . . . ?
B3 B4 B7 B10 -101.0(4) . . . . ?
B3 B4 B8 C7 -98.1(3) . . . . ?
B3 B4 B8 B7 37.2(3) . . . . ?
B3 B4 B8 B9 -63.1(4) . . . . ?
B3 B4 B8 B10 0.0(4) . . . . ?
B3 B6 B7 B4 37.5(3) . . . . ?
B3 B6 B7 B8 101.2(3) . . . . ?
B3 B6 B7 B10 138.1(3) . . . . ?
B3 B6 B10 B5 100.2(4) . . . . ?
B3 B6 B10 B7 -37.5(3) . . . . ?
B3 B6 B10 B8 -0.4(5) . . . . ?
B3 B6 B10 B9 63.1(4) . . . . ?
B3 B7 B8 C7 1.5(4) . . . . ?
B3 B7 B8 B4 -37.4(3) . . . . ?
B3 B7 B8 B9 62.8(4) . . . . ?
B3 B7 B8 B10 100.7(4) . . . . ?
B3 B7 B10 B5 0.2(5) . . . . ?
B3 B7 B10 B6 37.5(3) . . . . ?
B3 B7 B10 B8 -101.3(3) . . . . ?
B3 B7 B10 B9 -63.2(5) . . . . ?
B4 C7 C8 C9 -106.6(3) . . . . ?
B4 C7 C8 B1 143.8(3) . . . . ?
B4 C7 C8 B2 105.6(3) . . . . ?
B4 C7 C8 B3 39.6(3) . . . . ?
B4 C7 B1 C8 -33.0(2) . . . . ?
B4 C7 B1 B2 3.7(3) . . . . ?
B4 C7 B1 B5 66.9(3) . . . . ?
B4 C7 B1 B9 105.4(3) . . . . ?
B4 C7 B8 B7 -39.1(3) . . . . ?
B4 C7 B8 B9 -140.0(3) . . . . ?
B4 C7 B8 B10 -101.3(3) . . . . ?
B4 C7 B9 B1 -102.1(3) . . . . ?
B4 C7 B9 B5 -63.8(3) . . . . ?
B4 C7 B9 B8 37.9(3) . . . . ?
B4 C7 B9 B10 -1.0(4) . . . . ?
B4 C8 C9 C10 39.0(4) . . . . ?
B4 C8 C9 C14 -143.9(3) . . . . ?
B4 C8 B1 C7 33.4(3) . . . . ?
B4 C8 B1 B2 -105.2(3) . . . . ?
B4 C8 B1 B5 -66.2(3) . . . . ?
B4 C8 B1 B9 -3.0(4) . . . . ?
B4 C8 B2 B1 102.5(3) . . . . ?
B4 C8 B2 B3 -37.8(3) . . . . ?
B4 C8 B2 B5 63.6(4) . . . . ?
B4 C8 B2 B6 1.5(4) . . . . ?
B4 C8 B3 B2 140.5(3) . . . . ?
B4 C8 B3 B6 101.0(4) . . . . ?
B4 C8 B3 B7 38.4(3) . . . . ?
B4 B3 B6 B2 101.5(3) . . . . ?
B4 B3 B6 B5 64.2(4) . . . . ?
B4 B3 B6 B7 -37.1(3) . . . . ?
B4 B3 B6 B10 0.4(4) . . . . ?
B4 B3 B7 B6 138.3(3) . . . . ?
B4 B3 B7 B8 37.3(3) . . . . ?
B4 B3 B7 B10 100.8(4) . . . . ?
B4 B7 B8 C7 38.9(3) . . . . ?
B4 B7 B8 B9 100.1(3) . . . . ?
B4 B7 B8 B10 138.1(3) . . . . ?
B4 B7 B10 B5 63.9(5) . . . . ?
B4 B7 B10 B6 101.2(4) . . . . ?
B4 B7 B10 B8 -37.5(3) . . . . ?
B4 B7 B10 B9 0.5(5) . . . . ?
B4 B8 B9 C7 -35.3(3) . . . . ?
B4 B8 B9 B1 0.1(4) . . . . ?
B4 B8 B9 B5 63.2(4) . . . . ?
B4 B8 B9 B10 100.5(4) . . . . ?
B4 B8 B10 B5 -62.7(4) . . . . ?
B4 B8 B10 B6 0.2(4) . . . . ?
B4 B8 B10 B7 37.2(3) . . . . ?
B4 B8 B10 B9 -100.1(3) . . . . ?
B5 B1 B2 C8 -135.9(3) . . . . ?
B5 B1 B2 B3 -101.1(3) . . . . ?
B5 B1 B2 B6 -37.6(3) . . . . ?
B5 B1 B9 C7 136.5(3) . . . . ?
B5 B1 B9 B8 101.1(4) . . . . ?
B5 B1 B9 B10 37.8(3) . . . . ?
B5 B2 B3 C8 -98.4(3) . . . . ?
B5 B2 B3 B4 -63.3(3) . . . . ?
B5 B2 B3 B6 37.1(3) . . . . ?
B5 B2 B3 B7 0.0(4) . . . . ?
B5 B2 B6 B3 -138.2(4) . . . . ?
B5 B2 B6 B7 -101.1(4) . . . . ?
B5 B2 B6 B10 -37.7(3) . . . . ?
B5 B6 B7 B3 -100.1(3) . . . . ?
B5 B6 B7 B4 -62.7(4) . . . . ?
B5 B6 B7 B8 1.0(4) . . . . ?
B5 B6 B7 B10 38.0(3) . . . . ?
B5 B6 B10 B7 -137.7(3) . . . . ?
B5 B6 B10 B8 -100.6(3) . . . . ?
B5 B6 B10 B9 -37.1(3) . . . . ?
B5 B9 B10 B6 36.8(3) . . . . ?
B5 B9 B10 B7 100.0(4) . . . . ?
B5 B9 B10 B8 138.3(3) . . . . ?
B6 B2 B3 C8 -135.5(3) . . . . ?
B6 B2 B3 B4 -100.4(3) . . . . ?
B6 B2 B3 B7 -37.1(3) . . . . ?
B6 B2 B5 B1 137.5(3) . . . . ?
B6 B2 B5 B9 100.9(4) . . . . ?
B6 B2 B5 B10 37.5(4) . . . . ?
B6 B3 B4 C7 -61.9(3) . . . . ?
B6 B3 B4 C8 -99.3(3) . . . . ?
B6 B3 B4 B7 37.1(3) . . . . ?
B6 B3 B4 B8 -0.2(4) . . . . ?
B6 B3 B7 B4 -138.3(3) . . . . ?
B6 B3 B7 B8 -101.0(4) . . . . ?
B6 B3 B7 B10 -37.5(4) . . . . ?
B6 B5 B9 C7 62.4(3) . . . . ?
B6 B5 B9 B1 100.4(3) . . . . ?
B6 B5 B9 B8 0.2(3) . . . . ?
B6 B5 B9 B10 -37.2(3) . . . . ?
B6 B5 B10 B7 37.5(3) . . . . ?
B6 B5 B10 B8 101.2(4) . . . . ?
B6 B5 B10 B9 138.5(3) . . . . ?
B6 B7 B8 C7 -62.2(4) . . . . ?
B6 B7 B8 B4 -101.0(3) . . . . ?
B6 B7 B8 B9 -0.9(4) . . . . ?
B6 B7 B8 B10 37.0(3) . . . . ?
B6 B7 B10 B5 -37.3(3) . . . . ?
B6 B7 B10 B8 -138.8(3) . . . . ?
B6 B7 B10 B9 -100.7(3) . . . . ?
B7 B3 B4 C7 -99.0(3) . . . . ?
B7 B3 B4 C8 -136.4(3) . . . . ?
B7 B3 B4 B8 -37.3(3) . . . . ?
B7 B3 B6 B2 138.5(4) . . . . ?
B7 B3 B6 B5 101.3(4) . . . . ?
B7 B3 B6 B10 37.4(3) . . . . ?
B7 B4 B8 C7 -135.3(3) . . . . ?
B7 B4 B8 B9 -100.3(4) . . . . ?
B7 B4 B8 B10 -37.2(3) . . . . ?
B7 B6 B10 B5 137.7(3) . . . . ?
B7 B6 B10 B8 37.2(3) . . . . ?
B7 B6 B10 B9 100.6(4) . . . . ?
B7 B8 B9 C7 -98.1(3) . . . . ?
B7 B8 B9 B1 -62.7(4) . . . . ?
B7 B8 B9 B5 0.4(3) . . . . ?
B7 B8 B9 B10 37.8(3) . . . . ?
B7 B8 B10 B5 -99.9(4) . . . . ?
B7 B8 B10 B6 -37.0(3) . . . . ?
B7 B8 B10 B9 -137.3(3) . . . . ?
B8 C7 C8 C9 -145.0(3) . . . . ?
B8 C7 C8 B1 105.3(3) . . . . ?
B8 C7 C8 B2 67.1(3) . . . . ?
B8 C7 C8 B3 1.1(3) . . . . ?
B8 C7 C8 B4 -38.5(3) . . . . ?
B8 C7 B1 C8 -100.3(3) . . . . ?
B8 C7 B1 B2 -63.6(3) . . . . ?
B8 C7 B1 B5 -0.4(4) . . . . ?
B8 C7 B1 B9 38.1(3) . . . . ?
B8 C7 B4 C8 138.5(3) . . . . ?
B8 C7 B4 B3 101.9(3) . . . . ?
B8 C7 B4 B7 39.3(3) . . . . ?
B8 C7 B9 B1 -140.0(3) . . . . ?
B8 C7 B9 B5 -101.7(3) . . . . ?
B8 C7 B9 B10 -38.9(3) . . . . ?
B8 B4 B7 B3 138.5(3) . . . . ?
B8 B4 B7 B6 101.1(4) . . . . ?
B8 B4 B7 B10 37.5(3) . . . . ?
B8 B7 B10 B5 101.5(3) . . . . ?
B8 B7 B10 B6 138.8(3) . . . . ?
B8 B7 B10 B9 38.1(3) . . . . ?
B8 B9 B10 B5 -138.3(3) . . . . ?
B8 B9 B10 B6 -101.5(4) . . . . ?
B8 B9 B10 B7 -38.2(3) . . . . ?
B9 C7 C8 C9 148.3(2) . . . . ?
B9 C7 C8 B1 38.6(2) . . . . ?
B9 C7 C8 B2 0.4(3) . . . . ?
B9 C7 C8 B3 -65.5(3) . . . . ?
B9 C7 C8 B4 -105.1(3) . . . . ?
B9 C7 B1 C8 -138.4(3) . . . . ?
B9 C7 B1 B2 -101.6(3) . . . . ?
B9 C7 B1 B5 -38.5(3) . . . . ?
B9 C7 B4 C8 100.4(3) . . . . ?
B9 C7 B4 B3 63.9(3) . . . . ?
B9 C7 B4 B7 1.3(4) . . . . ?
B9 C7 B4 B8 -38.0(3) . . . . ?
B9 C7 B8 B4 140.0(3) . . . . ?
B9 C7 B8 B7 100.9(4) . . . . ?
B9 C7 B8 B10 38.7(3) . . . . ?
B9 B1 B2 C8 -99.1(3) . . . . ?
B9 B1 B2 B3 -64.3(3) . . . . ?
B9 B1 B2 B5 36.8(3) . . . . ?
B9 B1 B2 B6 -0.8(4) . . . . ?
B9 B1 B5 B2 -139.3(3) . . . . ?
B9 B1 B5 B6 -101.1(4) . . . . ?
B9 B1 B5 B10 -37.7(3) . . . . ?
B9 B5 B6 B2 -101.2(3) . . . . ?
B9 B5 B6 B3 -64.3(4) . . . . ?
B9 B5 B6 B7 -0.7(4) . . . . ?
B9 B5 B6 B10 37.0(3) . . . . ?
B9 B5 B10 B6 -138.5(3) . . . . ?
B9 B5 B10 B7 -101.0(4) . . . . ?
B9 B5 B10 B8 -37.3(3) . . . . ?
B9 B8 B10 B5 37.4(3) . . . . ?
B9 B8 B10 B6 100.3(3) . . . . ?
B9 B8 B10 B7 137.3(3) . . . . ?
B10 B5 B6 B2 -138.2(3) . . . . ?
B10 B5 B6 B3 -101.3(4) . . . . ?
B10 B5 B6 B7 -37.8(3) . . . . ?
B10 B5 B9 C7 99.5(3) . . . . ?
B10 B5 B9 B1 137.6(3) . . . . ?
B10 B5 B9 B8 37.4(3) . . . . ?
B10 B6 B7 B3 -138.1(3) . . . . ?
B10 B6 B7 B4 -100.7(4) . . . . ?
B10 B6 B7 B8 -37.0(3) . . . . ?
B10 B7 B8 C7 -99.2(3) . . . . ?
B10 B7 B8 B4 -138.1(3) . . . . ?
B10 B7 B8 B9 -37.9(3) . . . . ?
B10 B8 B9 C7 -135.9(3) . . . . ?
B10 B8 B9 B1 -100.5(3) . . . . ?
B10 B8 B9 B5 -37.3(3) . . . . ?
Br2 C49 C50 C45 -179.9(3) . . . . ?
C30 C31 C32 C33 -0.7(10) . . . . ?
C30 C35 C36 C37 -95.9(4) . . . . ?
C30 C35 C36 B11 -26.9(4) . . . . ?
C30 C35 C36 B12 45.8(4) . . . . ?
C30 C35 C36 B13 120.5(4) . . . . ?
C30 C35 C36 B14 -165.9(3) . . . . ?
C31 C30 C35 C34 0.2(7) . . . . ?
C31 C30 C35 C36 -178.3(4) . . . . ?
C31 C32 C33 C34 2.5(10) . . . . ?
C32 C33 C34 C35 -2.9(10) . . . . ?
C33 C34 C35 C30 1.5(7) . . . . ?
C33 C34 C35 C36 -179.9(4) . . . . ?
C34 C35 C36 C37 85.6(4) . . . . ?
C34 C35 C36 B11 154.6(4) . . . . ?
C34 C35 C36 B12 -132.7(4) . . . . ?
C34 C35 C36 B13 -58.0(4) . . . . ?
C34 C35 C36 B14 15.6(5) . . . . ?
C35 C30 C31 C32 -0.7(8) . . . . ?
C35 C36 C37 C38 -2.2(3) . . . . ?
C35 C36 C37 B11 106.8(3) . . . . ?
C35 C36 C37 B14 -108.7(3) . . . . ?
C35 C36 C37 B15 -147.4(3) . . . . ?
C35 C36 C37 B16 145.6(3) . . . . ?
C35 C36 B11 C37 -108.8(3) . . . . ?
C35 C36 B11 B12 112.5(3) . . . . ?
C35 C36 B11 B16 -145.0(3) . . . . ?
C35 C36 B11 B18 151.8(3) . . . . ?
C35 C36 B12 B11 -106.9(3) . . . . ?
C35 C36 B12 B13 112.7(3) . . . . ?
C35 C36 B12 B18 -145.6(3) . . . . ?
C35 C36 B12 B19 151.8(3) . . . . ?
C35 C36 B13 B12 -110.8(3) . . . . ?
C35 C36 B13 B14 108.1(3) . . . . ?
C35 C36 B13 B19 -150.1(3) . . . . ?
C35 C36 B13 B20 146.9(3) . . . . ?
C35 C36 B14 C37 108.3(3) . . . . ?
C35 C36 B14 B13 -113.5(3) . . . . ?
C35 C36 B14 B15 144.4(3) . . . . ?
C35 C36 B14 B20 -152.6(3) . . . . ?
C36 C37 C38 C39 88.9(3) . . . . ?
C36 C37 C38 C43 -92.7(3) . . . . ?
C36 C37 B11 B12 36.1(2) . . . . ?
C36 C37 B11 B16 138.1(3) . . . . ?
C36 C37 B11 B18 99.3(3) . . . . ?
C36 C37 B14 B13 -36.5(2) . . . . ?
C36 C37 B14 B15 -138.2(3) . . . . ?
C36 C37 B14 B20 -99.5(3) . . . . ?
C36 C37 B15 B14 37.5(2) . . . . ?
C36 C37 B15 B16 -102.5(3) . . . . ?
C36 C37 B15 B17 -63.6(3) . . . . ?
C36 C37 B15 B20 -1.1(3) . . . . ?
C36 C37 B16 B11 -37.6(2) . . . . ?
C36 C37 B16 B15 102.3(3) . . . . ?
C36 C37 B16 B17 63.4(3) . . . . ?
C36 C37 B16 B18 0.9(3) . . . . ?
C36 B11 B12 B13 34.9(2) . . . . ?
C36 B11 B12 B18 135.3(3) . . . . ?
C36 B11 B12 B19 97.8(3) . . . . ?
C36 B11 B16 C37 37.2(2) . . . . ?
C36 B11 B16 B15 1.9(4) . . . . ?
C36 B11 B16 B17 -61.4(3) . . . . ?
C36 B11 B16 B18 -98.8(3) . . . . ?
C36 B11 B18 B12 -38.5(2) . . . . ?
C36 B11 B18 B16 100.5(3) . . . . ?
C36 B11 B18 B17 62.7(3) . . . . ?
C36 B11 B18 B19 -0.9(4) . . . . ?
C36 B12 B13 B14 34.4(2) . . . . ?
C36 B12 B13 B19 135.2(3) . . . . ?
C36 B12 B13 B20 97.3(3) . . . . ?
C36 B12 B18 B11 38.7(2) . . . . ?
C36 B12 B18 B16 1.7(3) . . . . ?
C36 B12 B18 B17 -62.1(3) . . . . ?
C36 B12 B18 B19 -99.3(3) . . . . ?
C36 B12 B19 B13 -38.7(2) . . . . ?
C36 B12 B19 B17 62.0(3) . . . . ?
C36 B12 B19 B18 98.9(3) . . . . ?
C36 B12 B19 B20 -1.0(4) . . . . ?
C36 B13 B14 C37 37.1(2) . . . . ?
C36 B13 B14 B15 98.3(2) . . . . ?
C36 B13 B14 B20 135.6(3) . . . . ?
C36 B13 B19 B12 38.7(2) . . . . ?
C36 B13 B19 B17 -62.3(3) . . . . ?
C36 B13 B19 B18 0.9(4) . . . . ?
C36 B13 B19 B20 -99.1(3) . . . . ?
C36 B13 B20 B14 -38.5(2) . . . . ?
C36 B13 B20 B15 -1.3(4) . . . . ?
C36 B13 B20 B17 62.4(3) . . . . ?
C36 B13 B20 B19 99.5(3) . . . . ?
C36 B14 B15 C37 -37.0(2) . . . . ?
C36 B14 B15 B16 -2.0(4) . . . . ?
C36 B14 B15 B17 61.4(3) . . . . ?
C36 B14 B15 B20 99.0(3) . . . . ?
C36 B14 B20 B13 38.4(2) . . . . ?
C36 B14 B20 B15 -100.2(3) . . . . ?
C36 B14 B20 B17 -62.4(3) . . . . ?
C36 B14 B20 B19 1.2(4) . . . . ?
C37 C36 B11 B12 -138.7(2) . . . . ?
C37 C36 B11 B16 -36.2(2) . . . . ?
C37 C36 B11 B18 -99.3(3) . . . . ?
C37 C36 B12 B11 37.6(2) . . . . ?
C37 C36 B12 B13 -102.8(2) . . . . ?
C37 C36 B12 B18 -1.2(3) . . . . ?
C37 C36 B12 B19 -63.7(3) . . . . ?
C37 C36 B13 B12 103.0(2) . . . . ?
C37 C36 B13 B14 -38.1(2) . . . . ?
C37 C36 B13 B19 63.6(3) . . . . ?
C37 C36 B13 B20 0.6(3) . . . . ?
C37 C36 B14 B13 138.2(3) . . . . ?
C37 C36 B14 B15 36.1(2) . . . . ?
C37 C36 B14 B20 99.1(3) . . . . ?
C37 C38 C39 C40 179.3(3) . . . . ?
C37 C38 C43 C42 180.0(3) . . . . ?
C37 B11 B12 C36 -36.9(2) . . . . ?
C37 B11 B12 B13 -2.0(3) . . . . ?
C37 B11 B12 B18 98.4(3) . . . . ?
C37 B11 B12 B19 60.9(3) . . . . ?
C37 B11 B16 B15 -35.3(2) . . . . ?
C37 B11 B16 B17 -98.6(3) . . . . ?
C37 B11 B16 B18 -136.0(3) . . . . ?
C37 B11 B18 B12 -101.3(2) . . . . ?
C37 B11 B18 B16 37.7(2) . . . . ?
C37 B11 B18 B17 -0.1(3) . . . . ?
C37 B11 B18 B19 -63.8(3) . . . . ?
C37 B14 B15 B16 35.0(2) . . . . ?
C37 B14 B15 B17 98.5(3) . . . . ?
C37 B14 B15 B20 136.0(3) . . . . ?
C37 B14 B20 B13 100.9(3) . . . . ?
C37 B14 B20 B15 -37.7(2) . . . . ?
C37 B14 B20 B17 0.2(4) . . . . ?
C37 B14 B20 B19 63.7(3) . . . . ?
C37 B15 B16 B11 35.8(2) . . . . ?
C37 B15 B16 B17 135.8(3) . . . . ?
C37 B15 B16 B18 98.5(3) . . . . ?
C37 B15 B17 B16 -38.1(2) . . . . ?
C37 B15 B17 B18 -0.7(4) . . . . ?
C37 B15 B17 B19 62.8(4) . . . . ?
C37 B15 B17 B20 100.2(3) . . . . ?
C37 B15 B20 B13 1.5(4) . . . . ?
C37 B15 B20 B14 38.8(2) . . . . ?
C37 B15 B20 B17 -98.9(3) . . . . ?
C37 B15 B20 B19 -61.6(4) . . . . ?
C37 B16 B17 B15 38.3(3) . . . . ?
C37 B16 B17 B18 -99.9(3) . . . . ?
C37 B16 B17 B19 -62.8(4) . . . . ?
C37 B16 B17 B20 0.9(4) . . . . ?
C37 B16 B18 B11 -38.7(2) . . . . ?
C37 B16 B18 B12 -1.7(4) . . . . ?
C37 B16 B18 B17 99.1(3) . . . . ?
C37 B16 B18 B19 61.9(3) . . . . ?
C38 C37 B11 C36 108.5(3) . . . . ?
C38 C37 B11 B12 144.6(2) . . . . ?
C38 C37 B11 B16 -113.4(3) . . . . ?
C38 C37 B11 B18 -152.2(3) . . . . ?
C38 C37 B14 C36 -109.3(3) . . . . ?
C38 C37 B14 B13 -145.8(3) . . . . ?
C38 C37 B14 B15 112.5(3) . . . . ?
C38 C37 B14 B20 151.2(3) . . . . ?
C38 C37 B15 B14 -106.8(3) . . . . ?
C38 C37 B15 B16 113.1(3) . . . . ?
C38 C37 B15 B17 152.0(3) . . . . ?
C38 C37 B15 B20 -145.4(3) . . . . ?
C38 C37 B16 B11 109.0(3) . . . . ?
C38 C37 B16 B15 -111.1(3) . . . . ?
C38 C37 B16 B17 -150.0(3) . . . . ?
C38 C37 B16 B18 147.5(3) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C39 C38 C43 C42 -1.5(4) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C39 C40 C41 C46 179.2(3) . . . . ?
C40 C41 C42 C43 -0.9(5) . . . . ?
C40 C41 C42 C44 179.4(3) . . . . ?
C40 C41 C46 C45 -178.7(3) . . . . ?
C40 C41 C46 C47 1.6(6) . . . . ?
C41 C42 C43 C38 1.6(5) . . . . ?
C41 C42 C44 C45 -0.7(4) . . . . ?
C41 C42 C44 C51 -119.9(3) . . . . ?
C41 C42 C44 C55 117.8(3) . . . . ?
C41 C46 C47 C48 -179.9(3) . . . . ?
C42 C41 C46 C45 0.5(4) . . . . ?
C42 C41 C46 C47 -179.3(3) . . . . ?
C42 C44 C45 C46 1.0(4) . . . . ?
C42 C44 C45 C50 179.9(4) . . . . ?
C42 C44 C51 C52 54.6(5) . . . . ?
C42 C44 C55 C56 -54.7(5) . . . . ?
C43 C38 C39 C40 0.8(5) . . . . ?
C43 C42 C44 C45 179.7(3) . . . . ?
C43 C42 C44 C51 60.5(5) . . . . ?
C43 C42 C44 C55 -61.8(4) . . . . ?
C44 C42 C43 C38 -178.8(3) . . . . ?
C44 C45 C46 C41 -1.0(4) . . . . ?
C44 C45 C46 C47 178.8(3) . . . . ?
C44 C45 C50 C49 -178.5(4) . . . . ?
C44 C51 C52 C53 -176.6(7) . . . . ?
C44 C51 C52 C53A -175.6(8) . . . . ?
C44 C55 C56 C57 153.2(8) . . . . ?
C44 C55 C56 C57A -160.3(6) . . . . ?
C45 C44 C51 C52 -57.4(4) . . . . ?
C45 C44 C55 C56 57.2(5) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C46 C41 C42 C43 179.8(3) . . . . ?
C46 C41 C42 C44 0.2(4) . . . . ?
C46 C45 C50 C49 0.3(6) . . . . ?
C46 C47 C48 C49 -0.7(6) . . . . ?
C47 C48 C49 Br2 -179.9(3) . . . . ?
C47 C48 C49 C50 0.9(6) . . . . ?
C48 C49 C50 C45 -0.7(6) . . . . ?
C50 C45 C46 C41 -179.9(3) . . . . ?
C50 C45 C46 C47 -0.1(5) . . . . ?
C51 C44 C45 C46 119.1(3) . . . . ?
C51 C44 C45 C50 -62.0(5) . . . . ?
C51 C44 C55 C56 -177.9(4) . . . . ?
C51 C52 C53 C54 52.8(12) . . . . ?
C51 C52 C53A C54A -171.5(12) . . . . ?
C55 C44 C45 C46 -117.8(3) . . . . ?
C55 C44 C45 C50 61.1(5) . . . . ?
C55 C44 C51 C52 178.3(4) . . . . ?
C55 C56 C57 C58 66.1(18) . . . . ?
C55 C56 C57A C58A -76(2) . . . . ?
B11 C36 C37 C38 -109.1(3) . . . . ?
B11 C36 C37 B14 144.5(3) . . . . ?
B11 C36 C37 B15 105.8(3) . . . . ?
B11 C36 C37 B16 38.8(2) . . . . ?
B11 C36 B12 B13 -140.4(3) . . . . ?
B11 C36 B12 B18 -38.8(2) . . . . ?
B11 C36 B12 B19 -101.3(3) . . . . ?
B11 C36 B13 B12 37.8(2) . . . . ?
B11 C36 B13 B14 -103.2(3) . . . . ?
B11 C36 B13 B19 -1.5(3) . . . . ?
B11 C36 B13 B20 -64.5(3) . . . . ?
B11 C36 B14 C37 -32.8(2) . . . . ?
B11 C36 B14 B13 105.4(3) . . . . ?
B11 C36 B14 B15 3.3(3) . . . . ?
B11 C36 B14 B20 66.2(3) . . . . ?
B11 C37 C38 C39 19.4(4) . . . . ?
B11 C37 C38 C43 -162.2(3) . . . . ?
B11 C37 B14 C36 32.3(2) . . . . ?
B11 C37 B14 B13 -4.1(3) . . . . ?
B11 C37 B14 B15 -105.8(3) . . . . ?
B11 C37 B14 B20 -67.1(3) . . . . ?
B11 C37 B15 B14 101.8(3) . . . . ?
B11 C37 B15 B16 -38.3(3) . . . . ?
B11 C37 B15 B17 0.7(3) . . . . ?
B11 C37 B15 B20 63.2(3) . . . . ?
B11 C37 B16 B15 139.9(3) . . . . ?
B11 C37 B16 B17 101.0(3) . . . . ?
B11 C37 B16 B18 38.5(2) . . . . ?
B11 B12 B13 C36 -35.0(2) . . . . ?
B11 B12 B13 B14 -0.5(3) . . . . ?
B11 B12 B13 B19 100.3(3) . . . . ?
B11 B12 B13 B20 62.3(3) . . . . ?
B11 B12 B18 B16 -36.9(3) . . . . ?
B11 B12 B18 B17 -100.8(3) . . . . ?
B11 B12 B18 B19 -137.9(3) . . . . ?
B11 B12 B19 B13 -100.5(3) . . . . ?
B11 B12 B19 B17 0.2(4) . . . . ?
B11 B12 B19 B18 37.1(2) . . . . ?
B11 B12 B19 B20 -62.8(3) . . . . ?
B11 B16 B17 B15 100.9(3) . . . . ?
B11 B16 B17 B18 -37.3(3) . . . . ?
B11 B16 B17 B19 -0.2(4) . . . . ?
B11 B16 B17 B20 63.5(4) . . . . ?
B11 B16 B18 B12 37.0(2) . . . . ?
B11 B16 B18 B17 137.8(3) . . . . ?
B11 B16 B18 B19 100.6(3) . . . . ?
B11 B18 B19 B12 -37.8(3) . . . . ?
B11 B18 B19 B13 0.0(4) . . . . ?
B11 B18 B19 B17 100.8(3) . . . . ?
B11 B18 B19 B20 63.4(4) . . . . ?
B12 C36 C37 C38 -147.7(2) . . . . ?
B12 C36 C37 B11 -38.6(2) . . . . ?
B12 C36 C37 B14 105.9(3) . . . . ?
B12 C36 C37 B15 67.2(3) . . . . ?
B12 C36 C37 B16 0.2(3) . . . . ?
B12 C36 B11 C37 138.7(2) . . . . ?
B12 C36 B11 B16 102.5(3) . . . . ?
B12 C36 B11 B18 39.4(2) . . . . ?
B12 C36 B13 B14 -141.1(3) . . . . ?
B12 C36 B13 B19 -39.4(3) . . . . ?
B12 C36 B13 B20 -102.4(3) . . . . ?
B12 C36 B14 C37 -101.0(2) . . . . ?
B12 C36 B14 B13 37.2(3) . . . . ?
B12 C36 B14 B15 -64.9(3) . . . . ?
B12 C36 B14 B20 -1.9(3) . . . . ?
B12 B11 B16 C37 99.0(2) . . . . ?
B12 B11 B16 B15 63.6(3) . . . . ?
B12 B11 B16 B17 0.4(3) . . . . ?
B12 B11 B16 B18 -37.0(2) . . . . ?
B12 B11 B18 B16 139.0(3) . . . . ?
B12 B11 B18 B17 101.3(3) . . . . ?
B12 B11 B18 B19 37.6(3) . . . . ?
B12 B13 B14 C36 -34.3(2) . . . . ?
B12 B13 B14 C37 2.8(3) . . . . ?
B12 B13 B14 B15 64.0(3) . . . . ?
B12 B13 B14 B20 101.2(3) . . . . ?
B12 B13 B19 B17 -101.0(3) . . . . ?
B12 B13 B19 B18 -37.8(3) . . . . ?
B12 B13 B19 B20 -137.8(3) . . . . ?
B12 B13 B20 B14 -100.2(3) . . . . ?
B12 B13 B20 B15 -62.9(4) . . . . ?
B12 B13 B20 B17 0.8(4) . . . . ?
B12 B13 B20 B19 37.9(3) . . . . ?
B12 B18 B19 B13 37.8(3) . . . . ?
B12 B18 B19 B17 138.7(3) . . . . ?
B12 B18 B19 B20 101.2(3) . . . . ?
B12 B19 B20 B13 -37.7(3) . . . . ?
B12 B19 B20 B14 -0.1(4) . . . . ?
B12 B19 B20 B15 63.6(4) . . . . ?
B12 B19 B20 B17 100.9(3) . . . . ?
B13 C36 C37 C38 145.4(2) . . . . ?
B13 C36 C37 B11 -105.5(2) . . . . ?
B13 C36 C37 B14 38.9(2) . . . . ?
B13 C36 C37 B15 0.3(3) . . . . ?
B13 C36 C37 B16 -66.7(3) . . . . ?
B13 C36 B11 C37 100.9(2) . . . . ?
B13 C36 B11 B12 -37.8(2) . . . . ?
B13 C36 B11 B16 64.7(3) . . . . ?
B13 C36 B11 B18 1.6(3) . . . . ?
B13 C36 B12 B11 140.4(3) . . . . ?
B13 C36 B12 B18 101.6(3) . . . . ?
B13 C36 B12 B19 39.1(3) . . . . ?
B13 C36 B14 C37 -138.2(3) . . . . ?
B13 C36 B14 B15 -102.1(3) . . . . ?
B13 C36 B14 B20 -39.2(3) . . . . ?
B13 B12 B18 B11 100.3(3) . . . . ?
B13 B12 B18 B16 63.4(3) . . . . ?
B13 B12 B18 B17 -0.5(4) . . . . ?
B13 B12 B18 B19 -37.6(3) . . . . ?
B13 B12 B19 B17 100.7(3) . . . . ?
B13 B12 B19 B18 137.6(3) . . . . ?
B13 B12 B19 B20 37.7(3) . . . . ?
B13 B14 B15 C37 -98.7(3) . . . . ?
B13 B14 B15 B16 -63.7(3) . . . . ?
B13 B14 B15 B17 -0.3(3) . . . . ?
B13 B14 B15 B20 37.3(3) . . . . ?
B13 B14 B20 B15 -138.6(3) . . . . ?
B13 B14 B20 B17 -100.8(3) . . . . ?
B13 B14 B20 B19 -37.2(3) . . . . ?
B13 B19 B20 B14 37.6(3) . . . . ?
B13 B19 B20 B15 101.3(3) . . . . ?
B13 B19 B20 B17 138.6(3) . . . . ?
B14 C36 C37 C38 106.5(3) . . . . ?
B14 C36 C37 B11 -144.5(3) . . . . ?
B14 C36 C37 B15 -38.6(2) . . . . ?
B14 C36 C37 B16 -105.7(3) . . . . ?
B14 C36 B11 C37 32.9(2) . . . . ?
B14 C36 B11 B12 -105.8(3) . . . . ?
B14 C36 B11 B16 -3.2(3) . . . . ?
B14 C36 B11 B18 -66.4(3) . . . . ?
B14 C36 B12 B11 103.2(3) . . . . ?
B14 C36 B12 B13 -37.2(2) . . . . ?
B14 C36 B12 B18 64.4(3) . . . . ?
B14 C36 B12 B19 1.9(3) . . . . ?
B14 C36 B13 B12 141.1(3) . . . . ?
B14 C36 B13 B19 101.7(3) . . . . ?
B14 C36 B13 B20 38.7(3) . . . . ?
B14 C37 C38 C39 157.5(3) . . . . ?
B14 C37 C38 C43 -24.0(4) . . . . ?
B14 C37 B11 C36 -32.3(2) . . . . ?
B14 C37 B11 B12 3.8(3) . . . . ?
B14 C37 B11 B16 105.8(3) . . . . ?
B14 C37 B11 B18 67.0(3) . . . . ?
B14 C37 B15 B16 -140.0(3) . . . . ?
B14 C37 B15 B17 -101.1(3) . . . . ?
B14 C37 B15 B20 -38.6(3) . . . . ?
B14 C37 B16 B11 -101.9(3) . . . . ?
B14 C37 B16 B15 38.0(3) . . . . ?
B14 C37 B16 B17 -0.8(4) . . . . ?
B14 C37 B16 B18 -63.3(3) . . . . ?
B14 B13 B19 B12 100.6(3) . . . . ?
B14 B13 B19 B17 -0.4(4) . . . . ?
B14 B13 B19 B18 62.8(3) . . . . ?
B14 B13 B19 B20 -37.2(3) . . . . ?
B14 B13 B20 B15 37.3(3) . . . . ?
B14 B13 B20 B17 100.9(3) . . . . ?
B14 B13 B20 B19 138.0(3) . . . . ?
B14 B15 B16 C37 -35.7(2) . . . . ?
B14 B15 B16 B11 0.1(4) . . . . ?
B14 B15 B16 B17 100.2(3) . . . . ?
B14 B15 B16 B18 62.9(3) . . . . ?
B14 B15 B17 B16 -100.8(3) . . . . ?
B14 B15 B17 B18 -63.4(4) . . . . ?
B14 B15 B17 B19 0.1(4) . . . . ?
B14 B15 B17 B20 37.4(3) . . . . ?
B14 B15 B20 B13 -37.3(3) . . . . ?
B14 B15 B20 B17 -137.7(3) . . . . ?
B14 B15 B20 B19 -100.4(3) . . . . ?
B15 C37 C38 C39 -130.1(3) . . . . ?
B15 C37 C38 C43 48.3(4) . . . . ?
B15 C37 B11 C36 -99.7(3) . . . . ?
B15 C37 B11 B12 -63.5(3) . . . . ?
B15 C37 B11 B16 38.5(3) . . . . ?
B15 C37 B11 B18 -0.4(3) . . . . ?
B15 C37 B14 C36 138.2(3) . . . . ?
B15 C37 B14 B13 101.7(3) . . . . ?
B15 C37 B14 B20 38.7(3) . . . . ?
B15 C37 B16 B11 -139.9(3) . . . . ?
B15 C37 B16 B17 -38.8(3) . . . . ?
B15 C37 B16 B18 -101.3(3) . . . . ?
B15 B14 B20 B13 138.6(3) . . . . ?
B15 B14 B20 B17 37.9(3) . . . . ?
B15 B14 B20 B19 101.4(3) . . . . ?
B15 B16 B17 B18 -138.1(3) . . . . ?
B15 B16 B17 B19 -101.1(3) . . . . ?
B15 B16 B17 B20 -37.4(3) . . . . ?
B15 B16 B18 B11 -100.4(3) . . . . ?
B15 B16 B18 B12 -63.4(3) . . . . ?
B15 B16 B18 B17 37.4(3) . . . . ?
B15 B16 B18 B19 0.2(4) . . . . ?
B15 B17 B18 B11 0.5(4) . . . . ?
B15 B17 B18 B12 64.4(4) . . . . ?
B15 B17 B18 B16 -37.3(3) . . . . ?
B15 B17 B18 B19 101.4(3) . . . . ?
B15 B17 B19 B12 -63.3(4) . . . . ?
B15 B17 B19 B13 0.2(4) . . . . ?
B15 B17 B19 B18 -100.4(3) . . . . ?
B15 B17 B19 B20 37.3(3) . . . . ?
B15 B17 B20 B13 -101.7(3) . . . . ?
B15 B17 B20 B14 -37.9(3) . . . . ?
B15 B17 B20 B19 -138.5(3) . . . . ?
B16 C37 C38 C39 -54.6(4) . . . . ?
B16 C37 C38 C43 123.8(3) . . . . ?
B16 C37 B11 C36 -138.1(3) . . . . ?
B16 C37 B11 B12 -102.0(3) . . . . ?
B16 C37 B11 B18 -38.9(3) . . . . ?
B16 C37 B14 C36 99.9(3) . . . . ?
B16 C37 B14 B13 63.4(3) . . . . ?
B16 C37 B14 B15 -38.3(3) . . . . ?
B16 C37 B14 B20 0.4(3) . . . . ?
B16 C37 B15 B14 140.0(3) . . . . ?
B16 C37 B15 B17 38.9(3) . . . . ?
B16 C37 B15 B20 101.4(3) . . . . ?
B16 B11 B12 C36 -98.2(2) . . . . ?
B16 B11 B12 B13 -63.3(3) . . . . ?
B16 B11 B12 B18 37.1(3) . . . . ?
B16 B11 B12 B19 -0.4(3) . . . . ?
B16 B11 B18 B12 -139.0(3) . . . . ?
B16 B11 B18 B17 -37.8(3) . . . . ?
B16 B11 B18 B19 -101.5(3) . . . . ?
B16 B15 B17 B18 37.4(3) . . . . ?
B16 B15 B17 B19 100.9(3) . . . . ?
B16 B15 B17 B20 138.2(3) . . . . ?
B16 B15 B20 B13 62.9(4) . . . . ?
B16 B15 B20 B14 100.2(3) . . . . ?
B16 B15 B20 B17 -37.5(3) . . . . ?
B16 B15 B20 B19 -0.2(4) . . . . ?
B16 B17 B18 B11 37.8(3) . . . . ?
B16 B17 B18 B12 101.7(3) . . . . ?
B16 B17 B18 B19 138.7(3) . . . . ?
B16 B17 B19 B12 0.0(4) . . . . ?
B16 B17 B19 B13 63.5(4) . . . . ?
B16 B17 B19 B18 -37.0(3) . . . . ?
B16 B17 B19 B20 100.6(3) . . . . ?
B16 B17 B20 B13 -64.4(4) . . . . ?
B16 B17 B20 B14 -0.7(4) . . . . ?
B16 B17 B20 B15 37.2(3) . . . . ?
B16 B17 B20 B19 -101.2(3) . . . . ?
B16 B18 B19 B12 -101.5(3) . . . . ?
B16 B18 B19 B13 -63.6(3) . . . . ?
B16 B18 B19 B17 37.2(3) . . . . ?
B16 B18 B19 B20 -0.3(4) . . . . ?
B17 B15 B16 C37 -135.8(3) . . . . ?
B17 B15 B16 B11 -100.1(3) . . . . ?
B17 B15 B16 B18 -37.3(3) . . . . ?
B17 B15 B20 B13 100.3(3) . . . . ?
B17 B15 B20 B14 137.7(3) . . . . ?
B17 B15 B20 B19 37.3(3) . . . . ?
B17 B16 B18 B11 -137.8(3) . . . . ?
B17 B16 B18 B12 -100.8(3) . . . . ?
B17 B16 B18 B19 -37.2(3) . . . . ?
B17 B18 B19 B12 -138.7(3) . . . . ?
B17 B18 B19 B13 -100.8(3) . . . . ?
B17 B18 B19 B20 -37.5(3) . . . . ?
B17 B19 B20 B13 -138.6(3) . . . . ?
B17 B19 B20 B14 -101.0(3) . . . . ?
B17 B19 B20 B15 -37.3(3) . . . . ?
B18 B11 B12 C36 -135.3(3) . . . . ?
B18 B11 B12 B13 -100.4(3) . . . . ?
B18 B11 B12 B19 -37.5(3) . . . . ?
B18 B11 B16 C37 136.0(3) . . . . ?
B18 B11 B16 B15 100.6(3) . . . . ?
B18 B11 B16 B17 37.4(3) . . . . ?
B18 B12 B13 C36 -97.5(3) . . . . ?
B18 B12 B13 B14 -63.0(3) . . . . ?
B18 B12 B13 B19 37.8(3) . . . . ?
B18 B12 B13 B20 -0.2(3) . . . . ?
B18 B12 B19 B13 -137.6(3) . . . . ?
B18 B12 B19 B17 -36.9(3) . . . . ?
B18 B12 B19 B20 -99.9(3) . . . . ?
B18 B16 B17 B15 138.1(3) . . . . ?
B18 B16 B17 B19 37.0(3) . . . . ?
B18 B16 B17 B20 100.8(3) . . . . ?
B18 B17 B19 B12 37.0(3) . . . . ?
B18 B17 B19 B13 100.5(3) . . . . ?
B18 B17 B19 B20 137.6(3) . . . . ?
B18 B17 B20 B13 -1.1(4) . . . . ?
B18 B17 B20 B14 62.7(4) . . . . ?
B18 B17 B20 B15 100.6(3) . . . . ?
B18 B17 B20 B19 -37.8(3) . . . . ?
B18 B19 B20 B13 -101.0(3) . . . . ?
B18 B19 B20 B14 -63.4(4) . . . . ?
B18 B19 B20 B15 0.3(4) . . . . ?
B18 B19 B20 B17 37.6(3) . . . . ?
B19 B12 B13 C36 -135.2(3) . . . . ?
B19 B12 B13 B14 -100.8(3) . . . . ?
B19 B12 B13 B20 -38.0(3) . . . . ?
B19 B12 B18 B11 137.9(3) . . . . ?
B19 B12 B18 B16 101.0(3) . . . . ?
B19 B12 B18 B17 37.1(3) . . . . ?
B19 B13 B14 C36 -97.9(3) . . . . ?
B19 B13 B14 C37 -60.8(3) . . . . ?
B19 B13 B14 B15 0.4(3) . . . . ?
B19 B13 B14 B20 37.7(3) . . . . ?
B19 B13 B20 B14 -138.0(3) . . . . ?
B19 B13 B20 B15 -100.7(3) . . . . ?
B19 B13 B20 B17 -37.1(3) . . . . ?
B19 B17 B18 B11 -100.9(3) . . . . ?
B19 B17 B18 B12 -37.0(3) . . . . ?
B19 B17 B18 B16 -138.7(3) . . . . ?
B19 B17 B20 B13 36.8(3) . . . . ?
B19 B17 B20 B14 100.6(3) . . . . ?
B19 B17 B20 B15 138.5(3) . . . . ?
B20 B13 B14 C36 -135.6(3) . . . . ?
B20 B13 B14 C37 -98.5(3) . . . . ?
B20 B13 B14 B15 -37.3(3) . . . . ?
B20 B13 B19 B12 137.8(3) . . . . ?
B20 B13 B19 B17 36.9(3) . . . . ?
B20 B13 B19 B18 100.0(3) . . . . ?
B20 B14 B15 C37 -136.0(3) . . . . ?
B20 B14 B15 B16 -101.0(3) . . . . ?
B20 B14 B15 B17 -37.5(3) . . . . ?
B20 B15 B16 C37 -98.5(3) . . . . ?
B20 B15 B16 B11 -62.8(4) . . . . ?
B20 B15 B16 B17 37.3(3) . . . . ?
B20 B15 B16 B18 0.0(4) . . . . ?
B20 B15 B17 B16 -138.2(3) . . . . ?
B20 B15 B17 B18 -100.8(3) . . . . ?
B20 B15 B17 B19 -37.4(3) . . . . ?
B20 B17 B18 B11 -63.0(4) . . . . ?
B20 B17 B18 B12 0.9(4) . . . . ?
B20 B17 B18 B16 -100.7(3) . . . . ?
B20 B17 B18 B19 38.0(3) . . . . ?
B20 B17 B19 B12 -100.6(3) . . . . ?
B20 B17 B19 B13 -37.1(3) . . . . ?
B20 B17 B19 B18 -137.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20230710_ys_ny_a3_220k_0m
_database_code_depnum_ccdc_archive 'CCDC 2305917'
loop_
_audit_author_name
_audit_author_address
AC
;NJUPT
China
;
_audit_update_record             
;
2023-11-06 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-07-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H48 B10 Br N'
_chemical_formula_sum            'C41 H48 B10 Br N'
_chemical_formula_weight         742.81
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9749(4)
_cell_length_b                   20.3579(7)
_cell_length_c                   15.3992(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.6500(10)
_cell_angle_gamma                90
_cell_volume                     4013.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    208.00
_cell_measurement_theta_max      68.154
_cell_measurement_theta_min      3.812
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.8762.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35087
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.614
_diffrn_ambient_temperature      208.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.11
_diffrn_source_power             0.05550000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6281
_reflns_number_total             7299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     912
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+1.4848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C01F, C01H, C01P, C01T, C01U, C01Y, C02D, C02E, C02H, C02Q, C019, C028
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1)=Sof(H1A)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(C35)=Sof(H35)=1-FVAR(1)
 Sof(C01F)=Sof(C01H)=Sof(H01H)=Sof(C01P)=Sof(H01P)=Sof(C01T)=Sof(H01T)=
 Sof(C01U)=Sof(H01U)=Sof(C01Y)=Sof(H01Y)=Sof(C02D)=Sof(H02D)=Sof(C02E)=
 Sof(H02E)=Sof(C02H)=Sof(H02H)=Sof(C02Q)=Sof(H02Q)=Sof(C019)=Sof(C028)=
 Sof(H028)=FVAR(1)
 Fixed Z: Br1(0.59739)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C4(H4A), C5(H5A), C8(H8A), C12(H12), C13(H13), C15(H15), C24(H24),
 C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
  C37(H37), C38(H38), C40(H40), C41(H41), C01H(H01H), C01P(H01P), C01T(H01T),
 C01U(H01U), C01Y(H01Y), C02D(H02D), C02E(H02E), C02H(H02H), C02Q(H02Q),
 C028(H028)
5.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C)
5.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
B1 B 0.53187(16) 0.80731(9) 0.64686(13) 0.0320(4) Uani 1 1 d . U . . .
H1 H 0.491883 0.830080 0.688734 0.038 Uiso 1 1 calc R U . . .
B2 B 0.47203(18) 0.80343(10) 0.52081(14) 0.0344(4) Uani 1 1 d . U . . .
H2 H 0.393484 0.824467 0.479601 0.041 Uiso 1 1 calc R U . . .
B3 B 0.51512(16) 0.72949(9) 0.48656(13) 0.0312(4) Uani 1 1 d . U . . .
H3 H 0.464068 0.701878 0.422563 0.037 Uiso 1 1 calc R U . . .
B4 B 0.60100(15) 0.68886(10) 0.59135(13) 0.0289(4) Uani 1 1 d . U . . .
H4 H 0.605463 0.634496 0.596959 0.035 Uiso 1 1 calc R U . . .
B5 B 0.65258(17) 0.73364(11) 0.52206(14) 0.0368(5) Uani 1 1 d . U . . .
H5 H 0.691729 0.708884 0.480945 0.044 Uiso 1 1 calc R U . . .
B6 B 0.57424(18) 0.80486(10) 0.47912(14) 0.0387(5) Uani 1 1 d . U . . .
H6 H 0.562797 0.827200 0.409891 0.046 Uiso 1 1 calc R U . . .
B7 B 0.69527(18) 0.81097(11) 0.57825(15) 0.0415(5) Uani 1 1 d . U . . .
H7 H 0.762636 0.837512 0.573980 0.050 Uiso 1 1 calc R U . . .
B8 B 0.58358(19) 0.85356(10) 0.57827(15) 0.0394(5) Uani 1 1 d . U . . .
H8 H 0.577834 0.907953 0.574437 0.047 Uiso 1 1 calc R U . . .
B9 B 0.66950(17) 0.81250(10) 0.68204(14) 0.0369(5) Uani 1 1 d . U . . .
H9 H 0.719813 0.839836 0.746616 0.044 Uiso 1 1 calc R U . . .
B10 B 0.71297(16) 0.73875(11) 0.64776(14) 0.0364(4) Uani 1 1 d . U . . .
H10 H 0.791367 0.717625 0.689268 0.044 Uiso 1 1 calc R U . . .
Br1 Br 0.02321(2) 0.35602(2) 0.597390 0.04990(9) Uani 1 1 d . U . . .
C1 C 0.5415(11) 0.7023(8) 1.0823(7) 0.0452(16) Uani 0.611(14) 1 d . U P A 2
H1A H 0.493619 0.705203 1.018782 0.054 Uiso 0.611(14) 1 calc R U P A 2
C2 C 0.49376(13) 0.73367(8) 0.58844(10) 0.0258(3) Uani 1 1 d . U . . .
C3 C 0.40873(12) 0.69330(8) 0.59802(11) 0.0259(3) Uani 1 1 d . U . . .
C4 C 0.35735(13) 0.71104(8) 0.65557(11) 0.0299(3) Uani 1 1 d . U . . .
H4A H 0.374284 0.750978 0.688957 0.036 Uiso 1 1 calc R U . . .
C5 C 0.28141(13) 0.67070(8) 0.66451(12) 0.0313(4) Uani 1 1 d . U . . .
H5A H 0.246766 0.683433 0.703026 0.038 Uiso 1 1 calc R U . . .
C6 C 0.25743(12) 0.61149(8) 0.61593(11) 0.0279(3) Uani 1 1 d . U . . .
C7 C 0.30800(12) 0.59383(8) 0.55758(11) 0.0270(3) Uani 1 1 d . U . . .
C8 C 0.38229(13) 0.63413(8) 0.54807(11) 0.0277(3) Uani 1 1 d . U . . .
H8A H 0.415228 0.621843 0.507978 0.033 Uiso 1 1 calc R U . . .
C9 C 0.27457(13) 0.52640(8) 0.51354(11) 0.0280(3) Uani 1 1 d . U . . .
C10 C 0.19854(12) 0.50689(8) 0.55738(11) 0.0292(3) Uani 1 1 d . U . . .
C11 C 0.18841(12) 0.55670(8) 0.61564(11) 0.0298(3) Uani 1 1 d . U . . .
C12 C 0.12633(14) 0.54767(9) 0.66608(13) 0.0373(4) Uani 1 1 d . U . . .
H12 H 0.118047 0.581648 0.703812 0.045 Uiso 1 1 calc R U . . .
C13 C 0.07672(14) 0.48770(10) 0.65990(13) 0.0400(4) Uani 1 1 d . U . . .
H13 H 0.035286 0.480447 0.694293 0.048 Uiso 1 1 calc R U . . .
C14 C 0.08867(13) 0.43862(9) 0.60276(12) 0.0359(4) Uani 1 1 d . U . . .
C15 C 0.14909(13) 0.44701(9) 0.55096(12) 0.0334(4) Uani 1 1 d . U . . .
H15 H 0.156321 0.413093 0.512606 0.040 Uiso 1 1 calc R U . . .
C16 C 0.22284(14) 0.53470(8) 0.40433(11) 0.0320(4) Uani 1 1 d . U . . .
H16A H 0.162022 0.563456 0.389158 0.038 Uiso 1 1 calc R U . . .
H16B H 0.272531 0.557697 0.384754 0.038 Uiso 1 1 calc R U . . .
C17 C 0.18715(16) 0.47318(9) 0.34415(12) 0.0401(4) Uani 1 1 d . U . . .
H17A H 0.132912 0.451155 0.358599 0.048 Uiso 1 1 calc R U . . .
H17B H 0.246173 0.442877 0.359498 0.048 Uiso 1 1 calc R U . . .
C18 C 0.14404(18) 0.49014(11) 0.23872(13) 0.0498(5) Uani 1 1 d . U . . .
H18A H 0.085062 0.520383 0.224163 0.060 Uiso 1 1 calc R U . . .
H18B H 0.198318 0.513067 0.225379 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1085(3) 0.43172(14) 0.17492(18) 0.0865(9) Uani 1 1 d . U . . .
H19A H 0.082578 0.445955 0.109361 0.130 Uiso 1 1 calc R U . . .
H19B H 0.053141 0.409453 0.186128 0.130 Uiso 1 1 calc R U . . .
H19C H 0.166700 0.401861 0.187865 0.130 Uiso 1 1 calc R U . . .
C20 C 0.36853(13) 0.47919(8) 0.54427(12) 0.0324(4) Uani 1 1 d . U . . .
H20A H 0.343445 0.435408 0.518858 0.039 Uiso 1 1 calc R U . . .
H20B H 0.416403 0.494063 0.516097 0.039 Uiso 1 1 calc R U . . .
C21 C 0.42907(14) 0.47378(10) 0.65149(13) 0.0397(4) Uani 1 1 d . U . . .
H21A H 0.446777 0.518055 0.678124 0.048 Uiso 1 1 calc R U . . .
H21B H 0.383929 0.453546 0.678951 0.048 Uiso 1 1 calc R U . . .
C22 C 0.52655(19) 0.43466(14) 0.67952(16) 0.0653(7) Uani 1 1 d . U . . .
H22A H 0.571494 0.455182 0.652085 0.078 Uiso 1 1 calc R U . . .
H22B H 0.508523 0.390647 0.651987 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5874(2) 0.42788(13) 0.78419(17) 0.0676(7) Uani 1 1 d . U . . .
H23A H 0.650633 0.402976 0.796143 0.101 Uiso 1 1 calc R U . . .
H23B H 0.545353 0.405135 0.811790 0.101 Uiso 1 1 calc R U . . .
H23C H 0.605705 0.471125 0.812479 0.101 Uiso 1 1 calc R U . . .
C24 C 0.6388(7) 0.4538(5) 1.1067(8) 0.0478(15) Uani 0.611(14) 1 d . U P A 2
H24 H 0.597780 0.426835 1.127566 0.057 Uiso 0.611(14) 1 calc R U P A 2
C25 C 0.7205(7) 0.4264(5) 1.0908(7) 0.0473(16) Uani 0.611(14) 1 d . U P A 2
H25 H 0.736058 0.381566 1.102868 0.057 Uiso 0.611(14) 1 calc R U P A 2
C26 C 0.7799(7) 0.4651(4) 1.0570(7) 0.0472(16) Uani 0.611(14) 1 d . U P A 2
H26 H 0.835144 0.446537 1.045273 0.057 Uiso 0.611(14) 1 calc R U P A 2
C27 C 0.7567(8) 0.5314(5) 1.0407(7) 0.0431(16) Uani 0.611(14) 1 d . U P A 2
H27 H 0.795636 0.558108 1.017095 0.052 Uiso 0.611(14) 1 calc R U P A 2
C28 C 0.6731(9) 0.5588(8) 1.0601(11) 0.0331(17) Uani 0.611(14) 1 d . U P A 2
C29 C 0.6167(10) 0.5170(7) 1.0933(10) 0.0417(16) Uani 0.611(14) 1 d . U P A 2
H29 H 0.561550 0.534183 1.106482 0.050 Uiso 0.611(14) 1 calc R U P A 2
C30 C 0.5910(7) 0.7321(4) 1.2458(5) 0.0444(14) Uani 0.611(14) 1 d . U P A 2
H30 H 0.578977 0.755457 1.293077 0.053 Uiso 0.611(14) 1 calc R U P A 2
C31 C 0.6763(7) 0.6909(3) 1.2700(5) 0.0420(13) Uani 0.611(14) 1 d . U P A 2
H31 H 0.721772 0.686204 1.334083 0.050 Uiso 0.611(14) 1 calc R U P A 2
C32 C 0.6961(8) 0.6563(5) 1.2012(8) 0.0371(13) Uani 0.611(14) 1 d . U P A 2
H32 H 0.755156 0.628968 1.219306 0.045 Uiso 0.611(14) 1 calc R U P A 2
C33 C 0.6299(9) 0.6616(7) 1.1061(10) 0.0344(15) Uani 0.611(14) 1 d . U P A 2
C34 C 0.61246(13) 0.73892(8) 0.68511(11) 0.0277(3) Uani 1 1 d . U . . .
C35 C 0.5237(7) 0.7387(4) 1.1521(6) 0.0486(15) Uani 0.611(14) 1 d . U P A 2
H35 H 0.466247 0.767368 1.134845 0.058 Uiso 0.611(14) 1 calc R U P A 2
C36 C 0.63921(14) 0.65491(9) 0.95115(11) 0.0340(4) Uani 1 1 d . U . . .
C37 C 0.65344(14) 0.72167(9) 0.94219(11) 0.0331(4) Uani 1 1 d . U . . .
H37 H 0.669792 0.749253 0.995175 0.040 Uiso 1 1 calc R U . . .
C38 C 0.64390(13) 0.74810(8) 0.85657(11) 0.0298(3) Uani 1 1 d . U . . .
H38 H 0.653130 0.793517 0.852009 0.036 Uiso 1 1 calc R U . . .
C39 C 0.62084(13) 0.70868(8) 0.77682(11) 0.0280(3) Uani 1 1 d . U . . .
C40 C 0.60646(16) 0.64200(9) 0.78576(12) 0.0378(4) Uani 1 1 d . U . . .
H40 H 0.591036 0.614375 0.732940 0.045 Uiso 1 1 calc R U . . .
C41 C 0.61442(16) 0.61552(9) 0.87093(12) 0.0415(4) Uani 1 1 d . U . . .
H41 H 0.602971 0.570332 0.874912 0.050 Uiso 1 1 calc R U . . .
N1 N 0.64984(14) 0.62728(8) 1.03842(10) 0.0415(4) Uani 1 1 d . U . . .
C01F C 0.6150(16) 0.6684(11) 1.1019(15) 0.0343(19) Uani 0.389(14) 1 d . U P A 1
C01H C 0.6307(16) 0.5213(12) 1.0848(16) 0.041(2) Uani 0.389(14) 1 d . U P A 1
H01H H 0.569724 0.536610 1.089927 0.050 Uiso 0.389(14) 1 calc R U P A 1
C01P C 0.6756(12) 0.6660(9) 1.1994(14) 0.042(2) Uani 0.389(14) 1 d . U P A 1
H01P H 0.736297 0.640079 1.224425 0.050 Uiso 0.389(14) 1 calc R U P A 1
C01T C 0.5281(17) 0.7049(12) 1.0633(11) 0.0416(19) Uani 0.389(14) 1 d . U P A 1
H01T H 0.490483 0.706662 0.997247 0.050 Uiso 0.389(14) 1 calc R U P A 1
C01U C 0.7789(12) 0.5416(8) 1.0530(12) 0.041(2) Uani 0.389(14) 1 d . U P A 1
H01U H 0.822306 0.572185 1.040729 0.049 Uiso 0.389(14) 1 calc R U P A 1
C01Y C 0.6665(11) 0.4508(9) 1.1084(13) 0.047(2) Uani 0.389(14) 1 d . U P A 1
H01Y H 0.631482 0.421564 1.132942 0.056 Uiso 0.389(14) 1 calc R U P A 1
C02D C 0.4960(10) 0.7393(7) 1.1228(8) 0.0454(18) Uani 0.389(14) 1 d . U P A 1
H02D H 0.433416 0.763436 1.097872 0.054 Uiso 0.389(14) 1 calc R U P A 1
C02E C 0.7513(10) 0.4316(8) 1.0927(12) 0.045(2) Uani 0.389(14) 1 d . U P A 1
H02E H 0.771255 0.387144 1.099001 0.054 Uiso 0.389(14) 1 calc R U P A 1
C02H C 0.5544(10) 0.7391(5) 1.2189(10) 0.0456(18) Uani 0.389(14) 1 d . U P A 1
H02H H 0.532509 0.764491 1.258574 0.055 Uiso 0.389(14) 1 calc R U P A 1
C02Q C 0.6430(10) 0.7030(6) 1.2578(8) 0.0429(18) Uani 0.389(14) 1 d . U P A 1
H02Q H 0.681938 0.703198 1.323717 0.052 Uiso 0.389(14) 1 calc R U P A 1
C019 C 0.6891(16) 0.5612(13) 1.0563(19) 0.036(2) Uani 0.389(14) 1 d . U P A 1
C028 C 0.8075(10) 0.4770(7) 1.0676(11) 0.047(2) Uani 0.389(14) 1 d . U P A 1
H028 H 0.868001 0.463318 1.060149 0.056 Uiso 0.389(14) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
B1 H1 1.1100 . ?
B1 B2 1.781(3) . ?
B1 B8 1.771(3) . ?
B1 B9 1.780(3) . ?
B1 C2 1.719(2) . ?
B1 C34 1.738(3) . ?
B2 H2 1.1100 . ?
B2 B3 1.778(3) . ?
B2 B6 1.786(3) . ?
B2 B8 1.774(3) . ?
B2 C2 1.715(2) . ?
B3 H3 1.1100 . ?
B3 B4 1.782(3) . ?
B3 B5 1.776(3) . ?
B3 B6 1.768(3) . ?
B3 C2 1.713(2) . ?
B4 H4 1.1100 . ?
B4 B5 1.762(3) . ?
B4 B10 1.773(3) . ?
B4 C2 1.740(2) . ?
B4 C34 1.721(2) . ?
B5 H5 1.1100 . ?
B5 B6 1.777(3) . ?
B5 B7 1.780(3) . ?
B5 B10 1.777(3) . ?
B6 H6 1.1100 . ?
B6 B7 1.771(3) . ?
B6 B8 1.781(3) . ?
B7 H7 1.1100 . ?
B7 B8 1.786(3) . ?
B7 B9 1.774(3) . ?
B7 B10 1.776(3) . ?
B8 H8 1.1100 . ?
B8 B9 1.776(3) . ?
B9 H9 1.1100 . ?
B9 B10 1.777(3) . ?
B9 C34 1.706(2) . ?
B10 H10 1.1100 . ?
B10 C34 1.718(2) . ?
Br1 C14 1.9002(18) . ?
C1 H1A 0.9400 . ?
C1 C33 1.408(14) . ?
C1 C35 1.407(13) . ?
C2 C3 1.500(2) . ?
C2 C34 1.731(2) . ?
C3 C4 1.394(2) . ?
C3 C8 1.397(2) . ?
C4 H4A 0.9400 . ?
C4 C5 1.392(2) . ?
C5 H5A 0.9400 . ?
C5 C6 1.387(2) . ?
C6 C7 1.395(2) . ?
C6 C11 1.473(2) . ?
C7 C8 1.376(2) . ?
C7 C9 1.519(2) . ?
C8 H8A 0.9400 . ?
C9 C10 1.523(2) . ?
C9 C16 1.550(2) . ?
C9 C20 1.541(2) . ?
C10 C11 1.398(2) . ?
C10 C15 1.385(2) . ?
C11 C12 1.389(2) . ?
C12 H12 0.9400 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9400 . ?
C13 C14 1.385(3) . ?
C14 C15 1.385(2) . ?
C15 H15 0.9400 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 C17 1.518(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.528(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C19 1.495(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.528(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C22 1.485(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 C23 1.497(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24 0.9400 . ?
C24 C25 1.378(9) . ?
C24 C29 1.320(17) . ?
C25 H25 0.9400 . ?
C25 C26 1.386(9) . ?
C26 H26 0.9400 . ?
C26 C27 1.388(11) . ?
C27 H27 0.9400 . ?
C27 C28 1.429(14) . ?
C28 C29 1.388(12) . ?
C28 N1 1.441(16) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C30 C31 1.380(6) . ?
C30 C35 1.378(6) . ?
C31 H31 0.9400 . ?
C31 C32 1.389(10) . ?
C32 H32 0.9400 . ?
C32 C33 1.388(14) . ?
C33 N1 1.373(14) . ?
C34 C39 1.502(2) . ?
C35 H35 0.9400 . ?
C36 C37 1.388(3) . ?
C36 C41 1.395(2) . ?
C36 N1 1.409(2) . ?
C37 H37 0.9400 . ?
C37 C38 1.380(2) . ?
C38 H38 0.9400 . ?
C38 C39 1.392(2) . ?
C39 C40 1.387(2) . ?
C40 H40 0.9400 . ?
C40 C41 1.381(2) . ?
C41 H41 0.9400 . ?
N1 C01F 1.51(2) . ?
N1 C019 1.44(3) . ?
C01F C01P 1.40(2) . ?
C01F C01T 1.34(2) . ?
C01H H01H 0.9400 . ?
C01H C01Y 1.52(3) . ?
C01H C019 1.34(2) . ?
C01P H01P 0.9400 . ?
C01P C02Q 1.383(16) . ?
C01T H01T 0.9400 . ?
C01T C02D 1.37(2) . ?
C01U H01U 0.9400 . ?
C01U C019 1.34(2) . ?
C01U C028 1.367(18) . ?
C01Y H01Y 0.9400 . ?
C01Y C02E 1.360(14) . ?
C02D H02D 0.9400 . ?
C02D C02H 1.374(10) . ?
C02E H02E 0.9400 . ?
C02E C028 1.364(15) . ?
C02H H02H 0.9400 . ?
C02H C02Q 1.355(10) . ?
C02Q H02Q 0.9400 . ?
C028 H028 0.9400 . ?

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
B2 B1 H1 121.7 . . ?
B8 B1 H1 123.0 . . ?
B8 B1 B2 59.94(11) . . ?
B8 B1 B9 60.02(12) . . ?
B9 B1 H1 122.2 . . ?
B9 B1 B2 108.18(14) . . ?
C2 B1 H1 123.1 . . ?
C2 B1 B2 58.64(10) . . ?
C2 B1 B8 105.45(13) . . ?
C2 B1 B9 106.33(14) . . ?
C2 B1 C34 60.10(10) . . ?
C34 B1 H1 123.1 . . ?
C34 B1 B2 106.92(13) . . ?
C34 B1 B8 105.31(14) . . ?
C34 B1 B9 58.01(11) . . ?
B1 B2 H2 122.0 . . ?
B1 B2 B6 107.31(15) . . ?
B3 B2 B1 107.10(14) . . ?
B3 B2 H2 122.1 . . ?
B3 B2 B6 59.48(11) . . ?
B6 B2 H2 122.6 . . ?
B8 B2 B1 59.76(11) . . ?
B8 B2 H2 122.2 . . ?
B8 B2 B3 107.49(16) . . ?
B8 B2 B6 60.03(12) . . ?
C2 B2 B1 58.89(10) . . ?
C2 B2 H2 124.1 . . ?
C2 B2 B3 58.70(10) . . ?
C2 B2 B6 105.04(14) . . ?
C2 B2 B8 105.51(14) . . ?
B2 B3 H3 121.2 . . ?
B2 B3 B4 108.03(13) . . ?
B4 B3 H3 121.9 . . ?
B5 B3 B2 108.77(14) . . ?
B5 B3 H3 121.9 . . ?
B5 B3 B4 59.39(11) . . ?
B6 B3 B2 60.48(12) . . ?
B6 B3 H3 122.2 . . ?
B6 B3 B4 107.40(14) . . ?
B6 B3 B5 60.19(12) . . ?
C2 B3 B2 58.81(10) . . ?
C2 B3 H3 123.5 . . ?
C2 B3 B4 59.67(10) . . ?
C2 B3 B5 106.27(13) . . ?
C2 B3 B6 105.90(13) . . ?
B3 B4 H4 122.0 . . ?
B5 B4 B3 60.13(11) . . ?
B5 B4 H4 122.6 . . ?
B5 B4 B10 60.36(11) . . ?
B10 B4 B3 108.61(14) . . ?
B10 B4 H4 121.5 . . ?
C2 B4 B3 58.19(10) . . ?
C2 B4 H4 123.1 . . ?
C2 B4 B5 105.70(14) . . ?
C2 B4 B10 107.11(13) . . ?
C34 B4 B3 106.68(13) . . ?
C34 B4 H4 122.8 . . ?
C34 B4 B5 106.18(13) . . ?
C34 B4 B10 58.88(10) . . ?
C34 B4 C2 60.04(9) . . ?
B3 B5 H5 121.5 . . ?
B3 B5 B6 59.69(12) . . ?
B3 B5 B7 107.57(15) . . ?
B3 B5 B10 108.69(13) . . ?
B4 B5 B3 60.48(11) . . ?
B4 B5 H5 121.7 . . ?
B4 B5 B6 107.87(14) . . ?
B4 B5 B7 107.57(13) . . ?
B4 B5 B10 60.12(11) . . ?
B6 B5 H5 122.0 . . ?
B6 B5 B7 59.70(13) . . ?
B6 B5 B10 108.06(15) . . ?
B7 B5 H5 122.2 . . ?
B10 B5 H5 121.4 . . ?
B10 B5 B7 59.91(12) . . ?
B2 B6 H6 121.6 . . ?
B3 B6 B2 60.04(11) . . ?
B3 B6 B5 60.12(12) . . ?
B3 B6 H6 121.8 . . ?
B3 B6 B7 108.35(15) . . ?
B3 B6 B8 107.64(13) . . ?
B5 B6 B2 108.37(14) . . ?
B5 B6 H6 121.4 . . ?
B5 B6 B8 108.24(15) . . ?
B7 B6 B2 108.45(14) . . ?
B7 B6 B5 60.24(13) . . ?
B7 B6 H6 121.3 . . ?
B7 B6 B8 60.37(13) . . ?
B8 B6 B2 59.67(12) . . ?
B8 B6 H6 121.9 . . ?
B5 B7 H7 121.9 . . ?
B5 B7 B8 107.88(15) . . ?
B6 B7 B5 60.06(12) . . ?
B6 B7 H7 121.5 . . ?
B6 B7 B8 60.10(13) . . ?
B6 B7 B9 108.00(16) . . ?
B6 B7 B10 108.38(14) . . ?
B8 B7 H7 121.7 . . ?
B9 B7 B5 107.69(14) . . ?
B9 B7 H7 121.9 . . ?
B9 B7 B8 59.86(12) . . ?
B9 B7 B10 60.08(12) . . ?
B10 B7 B5 59.97(12) . . ?
B10 B7 H7 121.5 . . ?
B10 B7 B8 108.19(14) . . ?
B1 B8 B2 60.30(11) . . ?
B1 B8 B6 107.95(14) . . ?
B1 B8 B7 107.92(15) . . ?
B1 B8 H8 121.6 . . ?
B1 B8 B9 60.23(11) . . ?
B2 B8 B6 60.31(12) . . ?
B2 B8 B7 108.29(15) . . ?
B2 B8 H8 121.1 . . ?
B2 B8 B9 108.64(14) . . ?
B6 B8 B7 59.53(13) . . ?
B6 B8 H8 122.1 . . ?
B7 B8 H8 121.9 . . ?
B9 B8 B6 107.45(16) . . ?
B9 B8 B7 59.74(12) . . ?
B9 B8 H8 121.7 . . ?
B1 B9 H9 121.4 . . ?
B7 B9 B1 108.05(15) . . ?
B7 B9 B8 60.40(13) . . ?
B7 B9 H9 122.1 . . ?
B7 B9 B10 60.03(12) . . ?
B8 B9 B1 59.75(12) . . ?
B8 B9 H9 121.8 . . ?
B8 B9 B10 108.58(14) . . ?
B10 B9 B1 108.41(14) . . ?
B10 B9 H9 121.4 . . ?
C34 B9 B1 59.77(10) . . ?
C34 B9 B7 105.99(14) . . ?
C34 B9 B8 106.47(14) . . ?
C34 B9 H9 123.4 . . ?
C34 B9 B10 59.06(11) . . ?
B4 B10 B5 59.52(11) . . ?
B4 B10 B7 107.26(15) . . ?
B4 B10 B9 106.84(14) . . ?
B4 B10 H10 122.2 . . ?
B5 B10 H10 122.2 . . ?
B7 B10 B5 60.12(12) . . ?
B7 B10 B9 59.89(12) . . ?
B7 B10 H10 122.3 . . ?
B9 B10 B5 107.66(15) . . ?
B9 B10 H10 122.2 . . ?
C34 B10 B4 59.06(10) . . ?
C34 B10 B5 105.66(14) . . ?
C34 B10 B7 105.38(15) . . ?
C34 B10 B9 58.41(11) . . ?
C34 B10 H10 124.0 . . ?
C33 C1 H1A 119.4 . . ?
C35 C1 H1A 119.4 . . ?
C35 C1 C33 121.2(8) . . ?
B1 C2 B4 111.15(13) . . ?
B1 C2 C34 60.49(10) . . ?
B2 C2 B1 62.47(11) . . ?
B2 C2 B4 113.00(13) . . ?
B2 C2 C34 110.25(12) . . ?
B3 C2 B1 113.04(13) . . ?
B3 C2 B2 62.50(11) . . ?
B3 C2 B4 62.14(10) . . ?
B3 C2 C34 109.37(12) . . ?
C3 C2 B1 121.17(13) . . ?
C3 C2 B2 124.01(14) . . ?
C3 C2 B3 119.93(13) . . ?
C3 C2 B4 114.74(13) . . ?
C3 C2 C34 118.22(12) . . ?
C34 C2 B4 59.46(10) . . ?
C4 C3 C2 123.45(14) . . ?
C4 C3 C8 118.93(15) . . ?
C8 C3 C2 117.60(14) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 C3 121.19(15) . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 C4 119.23(15) . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C7 119.75(15) . . ?
C5 C6 C11 132.51(15) . . ?
C7 C6 C11 107.65(14) . . ?
C6 C7 C9 112.07(14) . . ?
C8 C7 C6 120.91(15) . . ?
C8 C7 C9 126.95(14) . . ?
C3 C8 H8A 120.0 . . ?
C7 C8 C3 119.98(15) . . ?
C7 C8 H8A 120.0 . . ?
C7 C9 C10 100.49(13) . . ?
C7 C9 C16 108.16(13) . . ?
C7 C9 C20 110.79(13) . . ?
C10 C9 C16 113.87(13) . . ?
C10 C9 C20 111.19(13) . . ?
C20 C9 C16 111.73(13) . . ?
C11 C10 C9 111.32(14) . . ?
C15 C10 C9 127.94(15) . . ?
C15 C10 C11 120.55(15) . . ?
C10 C11 C6 108.45(14) . . ?
C12 C11 C6 130.79(16) . . ?
C12 C11 C10 120.61(16) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.00(17) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.59(16) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 Br1 119.17(13) . . ?
C13 C14 C15 122.25(16) . . ?
C15 C14 Br1 118.56(14) . . ?
C10 C15 C14 117.98(16) . . ?
C10 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C9 C16 H16A 107.8 . . ?
C9 C16 H16B 107.8 . . ?
H16A C16 H16B 107.2 . . ?
C17 C16 C9 117.92(14) . . ?
C17 C16 H16A 107.8 . . ?
C17 C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.81(16) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.8(2) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 H20A 108.7 . . ?
C9 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C9 114.28(14) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.49(16) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C21 C22 C23 114.91(19) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24 119.1 . . ?
C29 C24 H24 119.1 . . ?
C29 C24 C25 121.7(9) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(8) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(9) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 N1 117.2(10) . . ?
C29 C28 C27 118.1(12) . . ?
C29 C28 N1 124.7(9) . . ?
C24 C29 C28 121.5(11) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 H30 120.1 . . ?
C35 C30 H30 120.1 . . ?
C35 C30 C31 119.7(5) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(7) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C1 117.6(10) . . ?
N1 C33 C1 121.8(10) . . ?
N1 C33 C32 120.6(7) . . ?
B4 C34 B1 111.12(12) . . ?
B4 C34 C2 60.50(10) . . ?
B9 C34 B1 62.22(12) . . ?
B9 C34 B4 112.57(13) . . ?
B9 C34 B10 62.53(12) . . ?
B9 C34 C2 109.12(13) . . ?
B10 C34 B1 113.19(13) . . ?
B10 C34 B4 62.07(11) . . ?
B10 C34 C2 110.00(12) . . ?
C2 C34 B1 59.41(10) . . ?
C39 C34 B1 116.27(13) . . ?
C39 C34 B4 119.47(13) . . ?
C39 C34 B9 121.67(13) . . ?
C39 C34 B10 123.25(14) . . ?
C39 C34 C2 118.01(13) . . ?
C1 C35 H35 120.3 . . ?
C30 C35 C1 119.5(6) . . ?
C30 C35 H35 120.3 . . ?
C37 C36 C41 117.99(15) . . ?
C37 C36 N1 121.42(15) . . ?
C41 C36 N1 120.59(17) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 120.92(15) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.16(16) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 119.76(15) . . ?
C40 C39 C34 122.34(14) . . ?
C40 C39 C38 117.91(15) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.11(16) . . ?
C41 C40 H40 119.4 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.91(17) . . ?
C40 C41 H41 119.5 . . ?
C33 N1 C28 114.4(9) . . ?
C33 N1 C36 123.0(6) . . ?
C36 N1 C28 122.4(6) . . ?
C36 N1 C01F 117.3(8) . . ?
C36 N1 C019 116.3(10) . . ?
C019 N1 C01F 126.4(13) . . ?
C01P C01F N1 117.5(12) . . ?
C01T C01F N1 119.3(16) . . ?
C01T C01F C01P 123.2(16) . . ?
C01Y C01H H01H 121.1 . . ?
C019 C01H H01H 121.1 . . ?
C019 C01H C01Y 117.8(16) . . ?
C01F C01P H01P 121.2 . . ?
C02Q C01P C01F 117.6(11) . . ?
C02Q C01P H01P 121.2 . . ?
C01F C01T H01T 121.0 . . ?
C01F C01T C02D 118.0(13) . . ?
C02D C01T H01T 121.0 . . ?
C019 C01U H01U 120.1 . . ?
C019 C01U C028 119.9(15) . . ?
C028 C01U H01U 120.1 . . ?
C01H C01Y H01Y 121.4 . . ?
C02E C01Y C01H 117.2(13) . . ?
C02E C01Y H01Y 121.4 . . ?
C01T C02D H02D 119.7 . . ?
C01T C02D C02H 120.5(10) . . ?
C02H C02D H02D 119.7 . . ?
C01Y C02E H02E 120.1 . . ?
C01Y C02E C028 119.8(13) . . ?
C028 C02E H02E 120.1 . . ?
C02D C02H H02H 119.3 . . ?
C02Q C02H C02D 121.4(9) . . ?
C02Q C02H H02H 119.3 . . ?
C01P C02Q H02Q 120.3 . . ?
C02H C02Q C01P 119.3(9) . . ?
C02H C02Q H02Q 120.3 . . ?
C01H C019 N1 113.2(16) . . ?
C01U C019 N1 124.4(17) . . ?
C01U C019 C01H 122(2) . . ?
C01U C028 H028 118.8 . . ?
C02E C028 C01U 122.3(12) . . ?
C02E C028 H028 118.8 . . ?

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
B1 B2 B3 B4 -0.18(18) . . . . ?
B1 B2 B3 B5 -63.11(17) . . . . ?
B1 B2 B3 B6 -100.37(16) . . . . ?
B1 B2 B3 C2 34.94(12) . . . . ?
B1 B2 B6 B3 100.01(14) . . . . ?
B1 B2 B6 B5 62.88(17) . . . . ?
B1 B2 B6 B7 -0.98(19) . . . . ?
B1 B2 B6 B8 -37.95(13) . . . . ?
B1 B2 B8 B6 137.20(15) . . . . ?
B1 B2 B8 B7 100.64(16) . . . . ?
B1 B2 B8 B9 37.29(14) . . . . ?
B1 B2 C2 B3 -140.25(15) . . . . ?
B1 B2 C2 B4 -102.76(14) . . . . ?
B1 B2 C2 C3 110.64(17) . . . . ?
B1 B2 C2 C34 -38.34(13) . . . . ?
B1 B8 B9 B7 138.08(15) . . . . ?
B1 B8 B9 B10 100.93(15) . . . . ?
B1 B8 B9 C34 38.73(13) . . . . ?
B1 B9 B10 B4 0.13(18) . . . . ?
B1 B9 B10 B5 62.76(17) . . . . ?
B1 B9 B10 B7 100.67(16) . . . . ?
B1 B9 B10 C34 -35.10(12) . . . . ?
B1 B9 C34 B4 102.83(14) . . . . ?
B1 B9 C34 B10 140.85(14) . . . . ?
B1 B9 C34 C2 37.68(12) . . . . ?
B1 B9 C34 C39 -105.24(17) . . . . ?
B1 C2 C3 C4 -1.8(2) . . . . ?
B1 C2 C3 C8 179.88(14) . . . . ?
B1 C2 C34 B4 -144.62(13) . . . . ?
B1 C2 C34 B9 -38.92(13) . . . . ?
B1 C2 C34 B10 -105.76(14) . . . . ?
B1 C2 C34 C39 105.54(15) . . . . ?
B1 C34 C39 C38 -50.7(2) . . . . ?
B1 C34 C39 C40 129.38(18) . . . . ?
B2 B1 B8 B6 -38.35(15) . . . . ?
B2 B1 B8 B7 -101.25(15) . . . . ?
B2 B1 B8 B9 -138.60(15) . . . . ?
B2 B1 B9 B7 -0.61(18) . . . . ?
B2 B1 B9 B8 37.05(13) . . . . ?
B2 B1 B9 B10 -64.17(17) . . . . ?
B2 B1 B9 C34 -98.98(13) . . . . ?
B2 B1 C2 B3 38.04(14) . . . . ?
B2 B1 C2 B4 105.71(14) . . . . ?
B2 B1 C2 C3 -114.95(17) . . . . ?
B2 B1 C2 C34 138.04(14) . . . . ?
B2 B1 C34 B4 -3.95(18) . . . . ?
B2 B1 C34 B9 101.22(15) . . . . ?
B2 B1 C34 B10 63.67(17) . . . . ?
B2 B1 C34 C2 -36.64(12) . . . . ?
B2 B1 C34 C39 -145.10(14) . . . . ?
B2 B3 B4 B5 -101.57(15) . . . . ?
B2 B3 B4 B10 -64.24(17) . . . . ?
B2 B3 B4 C2 34.76(12) . . . . ?
B2 B3 B4 C34 -2.17(17) . . . . ?
B2 B3 B5 B4 100.30(14) . . . . ?
B2 B3 B5 B6 -37.39(13) . . . . ?
B2 B3 B5 B7 -0.33(18) . . . . ?
B2 B3 B5 B10 63.05(17) . . . . ?
B2 B3 B6 B5 138.65(14) . . . . ?
B2 B3 B6 B7 101.17(16) . . . . ?
B2 B3 B6 B8 37.34(15) . . . . ?
B2 B3 C2 B1 -38.03(14) . . . . ?
B2 B3 C2 B4 -140.67(14) . . . . ?
B2 B3 C2 C3 115.33(16) . . . . ?
B2 B3 C2 C34 -103.33(14) . . . . ?
B2 B6 B7 B5 101.07(15) . . . . ?
B2 B6 B7 B8 -36.66(13) . . . . ?
B2 B6 B7 B9 0.6(2) . . . . ?
B2 B6 B7 B10 64.20(19) . . . . ?
B2 B6 B8 B1 38.35(14) . . . . ?
B2 B6 B8 B7 138.99(15) . . . . ?
B2 B6 B8 B9 101.91(15) . . . . ?
B2 B8 B9 B1 -37.32(14) . . . . ?
B2 B8 B9 B7 100.76(16) . . . . ?
B2 B8 B9 B10 63.62(18) . . . . ?
B2 B8 B9 C34 1.41(19) . . . . ?
B2 C2 C3 C4 -77.7(2) . . . . ?
B2 C2 C3 C8 103.98(18) . . . . ?
B2 C2 C34 B1 39.20(13) . . . . ?
B2 C2 C34 B4 -105.42(14) . . . . ?
B2 C2 C34 B9 0.28(17) . . . . ?
B2 C2 C34 B10 -66.56(16) . . . . ?
B2 C2 C34 C39 144.74(14) . . . . ?
B3 B2 B6 B5 -37.13(13) . . . . ?
B3 B2 B6 B7 -100.99(16) . . . . ?
B3 B2 B6 B8 -137.95(15) . . . . ?
B3 B2 B8 B1 -99.97(14) . . . . ?
B3 B2 B8 B6 37.22(13) . . . . ?
B3 B2 B8 B7 0.67(18) . . . . ?
B3 B2 B8 B9 -62.68(17) . . . . ?
B3 B2 C2 B1 140.25(15) . . . . ?
B3 B2 C2 B4 37.50(13) . . . . ?
B3 B2 C2 C3 -109.11(16) . . . . ?
B3 B2 C2 C34 101.92(14) . . . . ?
B3 B4 B5 B6 37.63(13) . . . . ?
B3 B4 B5 B7 100.64(16) . . . . ?
B3 B4 B5 B10 138.61(15) . . . . ?
B3 B4 B10 B5 -37.23(13) . . . . ?
B3 B4 B10 B7 0.75(18) . . . . ?
B3 B4 B10 B9 63.70(16) . . . . ?
B3 B4 B10 C34 98.65(14) . . . . ?
B3 B4 C2 B1 -105.67(14) . . . . ?
B3 B4 C2 B2 -37.64(13) . . . . ?
B3 B4 C2 C3 112.20(14) . . . . ?
B3 B4 C2 C34 -138.37(13) . . . . ?
B3 B4 C34 B1 3.82(17) . . . . ?
B3 B4 C34 B9 -63.81(17) . . . . ?
B3 B4 C34 B10 -102.02(15) . . . . ?
B3 B4 C34 C2 36.11(11) . . . . ?
B3 B4 C34 C39 143.57(14) . . . . ?
B3 B5 B6 B2 37.10(13) . . . . ?
B3 B5 B6 B7 138.30(14) . . . . ?
B3 B5 B6 B8 100.30(15) . . . . ?
B3 B5 B7 B6 -37.05(13) . . . . ?
B3 B5 B7 B8 0.74(18) . . . . ?
B3 B5 B7 B9 63.94(19) . . . . ?
B3 B5 B7 B10 101.83(15) . . . . ?
B3 B5 B10 B4 37.40(13) . . . . ?
B3 B5 B10 B7 -99.92(16) . . . . ?
B3 B5 B10 B9 -62.12(17) . . . . ?
B3 B5 B10 C34 -0.92(19) . . . . ?
B3 B6 B7 B5 37.43(13) . . . . ?
B3 B6 B7 B8 -100.30(15) . . . . ?
B3 B6 B7 B9 -63.03(19) . . . . ?
B3 B6 B7 B10 0.6(2) . . . . ?
B3 B6 B8 B1 0.8(2) . . . . ?
B3 B6 B8 B2 -37.51(14) . . . . ?
B3 B6 B8 B7 101.48(16) . . . . ?
B3 B6 B8 B9 64.40(19) . . . . ?
B3 C2 C3 C4 -152.94(16) . . . . ?
B3 C2 C3 C8 28.7(2) . . . . ?
B3 C2 C34 B1 106.12(14) . . . . ?
B3 C2 C34 B4 -38.51(12) . . . . ?
B3 C2 C34 B9 67.19(16) . . . . ?
B3 C2 C34 B10 0.36(17) . . . . ?
B3 C2 C34 C39 -148.34(14) . . . . ?
B4 B3 B5 B6 -137.69(14) . . . . ?
B4 B3 B5 B7 -100.63(14) . . . . ?
B4 B3 B5 B10 -37.25(13) . . . . ?
B4 B3 B6 B2 -101.26(14) . . . . ?
B4 B3 B6 B5 37.38(12) . . . . ?
B4 B3 B6 B7 -0.09(19) . . . . ?
B4 B3 B6 B8 -63.92(18) . . . . ?
B4 B3 C2 B1 102.64(14) . . . . ?
B4 B3 C2 B2 140.67(14) . . . . ?
B4 B3 C2 C3 -104.00(16) . . . . ?
B4 B3 C2 C34 37.34(12) . . . . ?
B4 B5 B6 B2 -0.89(18) . . . . ?
B4 B5 B6 B3 -37.98(13) . . . . ?
B4 B5 B6 B7 100.31(15) . . . . ?
B4 B5 B6 B8 62.31(18) . . . . ?
B4 B5 B7 B6 -100.82(16) . . . . ?
B4 B5 B7 B8 -63.03(18) . . . . ?
B4 B5 B7 B9 0.2(2) . . . . ?
B4 B5 B7 B10 38.06(14) . . . . ?
B4 B5 B10 B7 -137.32(16) . . . . ?
B4 B5 B10 B9 -99.52(15) . . . . ?
B4 B5 B10 C34 -38.32(13) . . . . ?
B4 B10 C34 B1 -102.51(14) . . . . ?
B4 B10 C34 B9 -139.93(14) . . . . ?
B4 B10 C34 C2 -38.18(12) . . . . ?
B4 B10 C34 C39 108.56(17) . . . . ?
B4 C2 C3 C4 136.23(16) . . . . ?
B4 C2 C3 C8 -42.12(19) . . . . ?
B4 C2 C34 B1 144.62(13) . . . . ?
B4 C2 C34 B9 105.70(14) . . . . ?
B4 C2 C34 B10 38.86(13) . . . . ?
B4 C2 C34 C39 -109.84(16) . . . . ?
B4 C34 C39 C38 171.54(15) . . . . ?
B4 C34 C39 C40 -8.4(2) . . . . ?
B5 B3 B4 B10 37.33(13) . . . . ?
B5 B3 B4 C2 136.33(14) . . . . ?
B5 B3 B4 C34 99.40(14) . . . . ?
B5 B3 B6 B2 -138.65(14) . . . . ?
B5 B3 B6 B7 -37.48(14) . . . . ?
B5 B3 B6 B8 -101.31(16) . . . . ?
B5 B3 C2 B1 64.39(17) . . . . ?
B5 B3 C2 B2 102.42(15) . . . . ?
B5 B3 C2 B4 -38.25(13) . . . . ?
B5 B3 C2 C3 -142.25(15) . . . . ?
B5 B3 C2 C34 -0.91(17) . . . . ?
B5 B4 B10 B7 37.98(14) . . . . ?
B5 B4 B10 B9 100.93(16) . . . . ?
B5 B4 B10 C34 135.89(15) . . . . ?
B5 B4 C2 B1 -67.20(15) . . . . ?
B5 B4 C2 B2 0.83(17) . . . . ?
B5 B4 C2 B3 38.47(12) . . . . ?
B5 B4 C2 C3 150.67(13) . . . . ?
B5 B4 C2 C34 -99.90(14) . . . . ?
B5 B4 C34 B1 66.80(17) . . . . ?
B5 B4 C34 B9 -0.84(19) . . . . ?
B5 B4 C34 B10 -39.04(14) . . . . ?
B5 B4 C34 C2 99.09(14) . . . . ?
B5 B4 C34 C39 -153.45(15) . . . . ?
B5 B6 B7 B8 -137.72(14) . . . . ?
B5 B6 B7 B9 -100.46(16) . . . . ?
B5 B6 B7 B10 -36.87(14) . . . . ?
B5 B6 B8 B1 -62.70(19) . . . . ?
B5 B6 B8 B2 -101.05(15) . . . . ?
B5 B6 B8 B7 37.94(14) . . . . ?
B5 B6 B8 B9 0.86(19) . . . . ?
B5 B7 B8 B1 62.92(17) . . . . ?
B5 B7 B8 B2 -0.88(19) . . . . ?
B5 B7 B8 B6 -37.77(13) . . . . ?
B5 B7 B8 B9 100.48(15) . . . . ?
B5 B7 B9 B1 -63.43(19) . . . . ?
B5 B7 B9 B8 -100.80(17) . . . . ?
B5 B7 B9 B10 37.85(15) . . . . ?
B5 B7 B9 C34 -0.7(2) . . . . ?
B5 B7 B10 B4 -37.71(13) . . . . ?
B5 B7 B10 B9 -137.53(16) . . . . ?
B5 B7 B10 C34 -99.48(15) . . . . ?
B5 B10 C34 B1 -63.97(17) . . . . ?
B5 B10 C34 B4 38.53(13) . . . . ?
B5 B10 C34 B9 -101.39(16) . . . . ?
B5 B10 C34 C2 0.35(18) . . . . ?
B5 B10 C34 C39 147.09(15) . . . . ?
B6 B2 B3 B4 100.20(15) . . . . ?
B6 B2 B3 B5 37.26(13) . . . . ?
B6 B2 B3 C2 135.32(15) . . . . ?
B6 B2 B8 B1 -137.20(15) . . . . ?
B6 B2 B8 B7 -36.56(14) . . . . ?
B6 B2 B8 B9 -99.91(17) . . . . ?
B6 B2 C2 B1 101.40(15) . . . . ?
B6 B2 C2 B3 -38.85(13) . . . . ?
B6 B2 C2 B4 -1.35(17) . . . . ?
B6 B2 C2 C3 -147.96(14) . . . . ?
B6 B2 C2 C34 63.07(15) . . . . ?
B6 B3 B4 B5 -37.74(13) . . . . ?
B6 B3 B4 B10 -0.41(18) . . . . ?
B6 B3 B4 C2 98.59(14) . . . . ?
B6 B3 B4 C34 61.66(16) . . . . ?
B6 B3 B5 B4 137.69(14) . . . . ?
B6 B3 B5 B7 37.05(13) . . . . ?
B6 B3 B5 B10 100.44(16) . . . . ?
B6 B3 C2 B1 1.48(19) . . . . ?
B6 B3 C2 B2 39.51(14) . . . . ?
B6 B3 C2 B4 -101.16(15) . . . . ?
B6 B3 C2 C3 154.84(15) . . . . ?
B6 B3 C2 C34 -63.82(16) . . . . ?
B6 B5 B7 B8 37.79(13) . . . . ?
B6 B5 B7 B9 100.98(17) . . . . ?
B6 B5 B7 B10 138.88(15) . . . . ?
B6 B5 B10 B4 100.65(15) . . . . ?
B6 B5 B10 B7 -36.67(14) . . . . ?
B6 B5 B10 B9 1.13(18) . . . . ?
B6 B5 B10 C34 62.34(17) . . . . ?
B6 B7 B8 B1 100.69(15) . . . . ?
B6 B7 B8 B2 36.89(13) . . . . ?
B6 B7 B8 B9 138.24(15) . . . . ?
B6 B7 B9 B1 0.0(2) . . . . ?
B6 B7 B9 B8 -37.37(14) . . . . ?
B6 B7 B9 B10 101.28(16) . . . . ?
B6 B7 B9 C34 62.78(19) . . . . ?
B6 B7 B10 B4 -0.81(19) . . . . ?
B6 B7 B10 B5 36.90(14) . . . . ?
B6 B7 B10 B9 -100.63(17) . . . . ?
B6 B7 B10 C34 -62.58(17) . . . . ?
B6 B8 B9 B1 -101.09(15) . . . . ?
B6 B8 B9 B7 36.99(14) . . . . ?
B6 B8 B9 B10 -0.15(19) . . . . ?
B6 B8 B9 C34 -62.36(18) . . . . ?
B7 B5 B6 B2 -101.20(15) . . . . ?
B7 B5 B6 B3 -138.30(14) . . . . ?
B7 B5 B6 B8 -38.00(14) . . . . ?
B7 B5 B10 B4 137.32(16) . . . . ?
B7 B5 B10 B9 37.81(14) . . . . ?
B7 B5 B10 C34 99.01(16) . . . . ?
B7 B6 B8 B1 -100.65(17) . . . . ?
B7 B6 B8 B2 -138.99(15) . . . . ?
B7 B6 B8 B9 -37.08(14) . . . . ?
B7 B8 B9 B1 -138.08(14) . . . . ?
B7 B8 B9 B10 -37.14(13) . . . . ?
B7 B8 B9 C34 -99.35(15) . . . . ?
B7 B9 B10 B4 -100.53(15) . . . . ?
B7 B9 B10 B5 -37.91(14) . . . . ?
B7 B9 B10 C34 -135.76(15) . . . . ?
B7 B9 C34 B1 -101.90(16) . . . . ?
B7 B9 C34 B4 0.9(2) . . . . ?
B7 B9 C34 B10 38.95(14) . . . . ?
B7 B9 C34 C2 -64.21(17) . . . . ?
B7 B9 C34 C39 152.87(16) . . . . ?
B7 B10 C34 B1 -1.33(18) . . . . ?
B7 B10 C34 B4 101.18(15) . . . . ?
B7 B10 C34 B9 -38.75(13) . . . . ?
B7 B10 C34 C2 63.00(16) . . . . ?
B7 B10 C34 C39 -150.26(15) . . . . ?
B8 B1 B2 B3 100.64(16) . . . . ?
B8 B1 B2 B6 38.07(14) . . . . ?
B8 B1 B2 C2 135.50(15) . . . . ?
B8 B1 B9 B7 -37.66(14) . . . . ?
B8 B1 B9 B10 -101.22(15) . . . . ?
B8 B1 B9 C34 -136.02(14) . . . . ?
B8 B1 C2 B2 -39.00(14) . . . . ?
B8 B1 C2 B3 -0.96(19) . . . . ?
B8 B1 C2 B4 66.71(16) . . . . ?
B8 B1 C2 C3 -153.95(15) . . . . ?
B8 B1 C2 C34 99.03(15) . . . . ?
B8 B1 C34 B4 -66.58(16) . . . . ?
B8 B1 C34 B9 38.58(13) . . . . ?
B8 B1 C34 B10 1.03(17) . . . . ?
B8 B1 C34 C2 -99.28(13) . . . . ?
B8 B1 C34 C39 152.26(14) . . . . ?
B8 B2 B3 B4 62.73(16) . . . . ?
B8 B2 B3 B5 -0.21(17) . . . . ?
B8 B2 B3 B6 -37.47(13) . . . . ?
B8 B2 B3 C2 97.85(14) . . . . ?
B8 B2 B6 B3 137.95(15) . . . . ?
B8 B2 B6 B5 100.82(16) . . . . ?
B8 B2 B6 B7 36.96(14) . . . . ?
B8 B2 C2 B1 38.94(13) . . . . ?
B8 B2 C2 B3 -101.32(16) . . . . ?
B8 B2 C2 B4 -63.82(16) . . . . ?
B8 B2 C2 C3 149.57(15) . . . . ?
B8 B2 C2 C34 0.60(17) . . . . ?
B8 B6 B7 B5 137.72(14) . . . . ?
B8 B6 B7 B9 37.27(14) . . . . ?
B8 B6 B7 B10 100.86(15) . . . . ?
B8 B7 B9 B1 37.37(14) . . . . ?
B8 B7 B9 B10 138.65(15) . . . . ?
B8 B7 B9 C34 100.15(15) . . . . ?
B8 B7 B10 B4 62.85(17) . . . . ?
B8 B7 B10 B5 100.56(16) . . . . ?
B8 B7 B10 B9 -36.97(14) . . . . ?
B8 B7 B10 C34 1.08(18) . . . . ?
B8 B9 B10 B4 -63.23(17) . . . . ?
B8 B9 B10 B5 -0.61(18) . . . . ?
B8 B9 B10 B7 37.30(14) . . . . ?
B8 B9 B10 C34 -98.46(15) . . . . ?
B8 B9 C34 B1 -38.71(13) . . . . ?
B8 B9 C34 B4 64.12(18) . . . . ?
B8 B9 C34 B10 102.13(15) . . . . ?
B8 B9 C34 C2 -1.03(17) . . . . ?
B8 B9 C34 C39 -143.95(15) . . . . ?
B9 B1 B2 B3 63.56(17) . . . . ?
B9 B1 B2 B6 0.98(18) . . . . ?
B9 B1 B2 B8 -37.08(14) . . . . ?
B9 B1 B2 C2 98.42(14) . . . . ?
B9 B1 B8 B2 138.60(15) . . . . ?
B9 B1 B8 B6 100.25(17) . . . . ?
B9 B1 B8 B7 37.34(14) . . . . ?
B9 B1 C2 B2 -101.67(15) . . . . ?
B9 B1 C2 B3 -63.62(17) . . . . ?
B9 B1 C2 B4 4.05(17) . . . . ?
B9 B1 C2 C3 143.39(14) . . . . ?
B9 B1 C2 C34 36.37(11) . . . . ?
B9 B1 C34 B4 -105.16(14) . . . . ?
B9 B1 C34 B10 -37.55(13) . . . . ?
B9 B1 C34 C2 -137.86(13) . . . . ?
B9 B1 C34 C39 113.68(15) . . . . ?
B9 B7 B8 B1 -37.56(13) . . . . ?
B9 B7 B8 B2 -101.35(15) . . . . ?
B9 B7 B8 B6 -138.24(15) . . . . ?
B9 B7 B10 B4 99.82(15) . . . . ?
B9 B7 B10 B5 137.53(16) . . . . ?
B9 B7 B10 C34 38.05(13) . . . . ?
B9 B10 C34 B1 37.42(13) . . . . ?
B9 B10 C34 B4 139.93(14) . . . . ?
B9 B10 C34 C2 101.75(14) . . . . ?
B9 B10 C34 C39 -111.51(17) . . . . ?
B9 C34 C39 C38 21.5(2) . . . . ?
B9 C34 C39 C40 -158.46(17) . . . . ?
B10 B4 B5 B3 -138.61(15) . . . . ?
B10 B4 B5 B6 -100.97(16) . . . . ?
B10 B4 B5 B7 -37.97(15) . . . . ?
B10 B4 C2 B1 -4.01(17) . . . . ?
B10 B4 C2 B2 64.02(16) . . . . ?
B10 B4 C2 B3 101.66(14) . . . . ?
B10 B4 C2 C3 -146.14(13) . . . . ?
B10 B4 C2 C34 -36.71(11) . . . . ?
B10 B4 C34 B1 105.84(15) . . . . ?
B10 B4 C34 B9 38.21(15) . . . . ?
B10 B4 C34 C2 138.13(14) . . . . ?
B10 B4 C34 C39 -114.40(17) . . . . ?
B10 B5 B6 B2 -64.44(17) . . . . ?
B10 B5 B6 B3 -101.53(14) . . . . ?
B10 B5 B6 B7 36.76(13) . . . . ?
B10 B5 B6 B8 -1.24(19) . . . . ?
B10 B5 B7 B6 -138.88(15) . . . . ?
B10 B5 B7 B8 -101.09(15) . . . . ?
B10 B5 B7 B9 -37.90(15) . . . . ?
B10 B7 B8 B1 -0.49(19) . . . . ?
B10 B7 B8 B2 -64.29(17) . . . . ?
B10 B7 B8 B6 -101.18(15) . . . . ?
B10 B7 B8 B9 37.07(13) . . . . ?
B10 B7 B9 B1 -101.27(15) . . . . ?
B10 B7 B9 B8 -138.65(15) . . . . ?
B10 B7 B9 C34 -38.50(14) . . . . ?
B10 B9 C34 B1 -140.85(14) . . . . ?
B10 B9 C34 B4 -38.02(14) . . . . ?
B10 B9 C34 C2 -103.16(13) . . . . ?
B10 B9 C34 C39 113.91(17) . . . . ?
B10 C34 C39 C38 97.38(19) . . . . ?
B10 C34 C39 C40 -82.6(2) . . . . ?
Br1 C14 C15 C10 -178.38(12) . . . . ?
C1 C33 N1 C28 -130.8(12) . . . . ?
C1 C33 N1 C36 43.6(15) . . . . ?
C2 B1 B2 B3 -34.86(12) . . . . ?
C2 B1 B2 B6 -97.44(15) . . . . ?
C2 B1 B2 B8 -135.50(15) . . . . ?
C2 B1 B8 B2 38.39(13) . . . . ?
C2 B1 B8 B6 0.0(2) . . . . ?
C2 B1 B8 B7 -62.87(17) . . . . ?
C2 B1 B8 B9 -100.21(15) . . . . ?
C2 B1 B9 B7 61.05(17) . . . . ?
C2 B1 B9 B8 98.72(14) . . . . ?
C2 B1 B9 B10 -2.51(17) . . . . ?
C2 B1 B9 C34 -37.31(11) . . . . ?
C2 B1 C34 B4 32.70(12) . . . . ?
C2 B1 C34 B9 137.86(13) . . . . ?
C2 B1 C34 B10 100.31(13) . . . . ?
C2 B1 C34 C39 -108.46(15) . . . . ?
C2 B2 B3 B4 -35.12(12) . . . . ?
C2 B2 B3 B5 -98.06(14) . . . . ?
C2 B2 B3 B6 -135.32(15) . . . . ?
C2 B2 B6 B3 38.47(12) . . . . ?
C2 B2 B6 B5 1.34(17) . . . . ?
C2 B2 B6 B7 -62.52(17) . . . . ?
C2 B2 B6 B8 -99.48(15) . . . . ?
C2 B2 B8 B1 -38.52(13) . . . . ?
C2 B2 B8 B6 98.68(15) . . . . ?
C2 B2 B8 B7 62.12(17) . . . . ?
C2 B2 B8 B9 -1.23(19) . . . . ?
C2 B3 B4 B5 -136.33(14) . . . . ?
C2 B3 B4 B10 -99.00(14) . . . . ?
C2 B3 B4 C34 -36.93(11) . . . . ?
C2 B3 B5 B4 38.38(12) . . . . ?
C2 B3 B5 B6 -99.31(14) . . . . ?
C2 B3 B5 B7 -62.25(16) . . . . ?
C2 B3 B5 B10 1.13(18) . . . . ?
C2 B3 B6 B2 -38.72(13) . . . . ?
C2 B3 B6 B5 99.93(14) . . . . ?
C2 B3 B6 B7 62.45(18) . . . . ?
C2 B3 B6 B8 -1.4(2) . . . . ?
C2 B4 B5 B3 -37.56(12) . . . . ?
C2 B4 B5 B6 0.07(17) . . . . ?
C2 B4 B5 B7 63.08(17) . . . . ?
C2 B4 B5 B10 101.05(14) . . . . ?
C2 B4 B10 B5 -98.66(14) . . . . ?
C2 B4 B10 B7 -60.68(16) . . . . ?
C2 B4 B10 B9 2.27(17) . . . . ?
C2 B4 B10 C34 37.22(11) . . . . ?
C2 B4 C34 B1 -32.29(12) . . . . ?
C2 B4 C34 B9 -99.93(14) . . . . ?
C2 B4 C34 B10 -138.13(14) . . . . ?
C2 B4 C34 C39 107.46(15) . . . . ?
C2 C3 C4 C5 -177.76(15) . . . . ?
C2 C3 C8 C7 177.18(14) . . . . ?
C2 C34 C39 C38 -118.33(16) . . . . ?
C2 C34 C39 C40 61.7(2) . . . . ?
C3 C2 C34 B1 -111.79(15) . . . . ?
C3 C2 C34 B4 103.59(15) . . . . ?
C3 C2 C34 B9 -150.72(14) . . . . ?
C3 C2 C34 B10 142.45(14) . . . . ?
C3 C2 C34 C39 -6.3(2) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C4 C3 C8 C7 -1.2(2) . . . . ?
C4 C5 C6 C7 -1.3(2) . . . . ?
C4 C5 C6 C11 174.84(16) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
C5 C6 C7 C9 177.80(15) . . . . ?
C5 C6 C11 C10 -176.33(17) . . . . ?
C5 C6 C11 C12 -0.9(3) . . . . ?
C6 C7 C8 C3 0.7(2) . . . . ?
C6 C7 C9 C10 -1.31(17) . . . . ?
C6 C7 C9 C16 118.29(15) . . . . ?
C6 C7 C9 C20 -118.93(15) . . . . ?
C6 C11 C12 C13 -173.20(17) . . . . ?
C7 C6 C11 C10 0.12(18) . . . . ?
C7 C6 C11 C12 175.58(17) . . . . ?
C7 C9 C10 C11 1.38(17) . . . . ?
C7 C9 C10 C15 -173.43(16) . . . . ?
C7 C9 C16 C17 177.30(15) . . . . ?
C7 C9 C20 C21 53.99(19) . . . . ?
C8 C3 C4 C5 0.6(2) . . . . ?
C8 C7 C9 C10 175.68(16) . . . . ?
C8 C7 C9 C16 -64.7(2) . . . . ?
C8 C7 C9 C20 58.1(2) . . . . ?
C9 C7 C8 C3 -176.08(15) . . . . ?
C9 C10 C11 C6 -1.00(18) . . . . ?
C9 C10 C11 C12 -177.01(15) . . . . ?
C9 C10 C15 C14 175.25(16) . . . . ?
C9 C16 C17 C18 -176.72(16) . . . . ?
C9 C20 C21 C22 -172.90(18) . . . . ?
C10 C9 C16 C17 -71.9(2) . . . . ?
C10 C9 C20 C21 -56.88(19) . . . . ?
C10 C11 C12 C13 1.8(3) . . . . ?
C11 C6 C7 C8 -176.39(14) . . . . ?
C11 C6 C7 C9 0.81(18) . . . . ?
C11 C10 C15 C14 0.9(2) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 Br1 178.44(14) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C10 -0.1(3) . . . . ?
C15 C10 C11 C6 174.25(15) . . . . ?
C15 C10 C11 C12 -1.8(2) . . . . ?
C16 C9 C10 C11 -114.01(15) . . . . ?
C16 C9 C10 C15 71.2(2) . . . . ?
C16 C9 C20 C21 174.67(14) . . . . ?
C16 C17 C18 C19 179.3(2) . . . . ?
C20 C9 C10 C11 118.70(15) . . . . ?
C20 C9 C10 C15 -56.1(2) . . . . ?
C20 C9 C16 C17 55.1(2) . . . . ?
C20 C21 C22 C23 -179.5(2) . . . . ?
C24 C25 C26 C27 0.8(10) . . . . ?
C25 C24 C29 C28 1.7(17) . . . . ?
C25 C26 C27 C28 0.8(12) . . . . ?
C26 C27 C28 C29 -1.1(15) . . . . ?
C26 C27 C28 N1 -177.7(8) . . . . ?
C27 C28 C29 C24 -0.1(18) . . . . ?
C27 C28 N1 C33 -137.8(11) . . . . ?
C27 C28 N1 C36 47.7(13) . . . . ?
C29 C24 C25 C26 -2.1(13) . . . . ?
C29 C28 N1 C33 45.9(15) . . . . ?
C29 C28 N1 C36 -128.6(11) . . . . ?
C30 C31 C32 C33 -0.8(13) . . . . ?
C31 C30 C35 C1 1.4(11) . . . . ?
C31 C32 C33 C1 -0.9(16) . . . . ?
C31 C32 C33 N1 180.0(11) . . . . ?
C32 C33 N1 C28 48.3(14) . . . . ?
C32 C33 N1 C36 -137.3(9) . . . . ?
C33 C1 C35 C30 -3.1(16) . . . . ?
C34 B1 B2 B3 2.43(18) . . . . ?
C34 B1 B2 B6 -60.14(16) . . . . ?
C34 B1 B2 B8 -98.21(15) . . . . ?
C34 B1 B2 C2 37.29(12) . . . . ?
C34 B1 B8 B2 100.96(14) . . . . ?
C34 B1 B8 B6 62.62(18) . . . . ?
C34 B1 B8 B7 -0.29(17) . . . . ?
C34 B1 B8 B9 -37.63(12) . . . . ?
C34 B1 B9 B7 98.36(15) . . . . ?
C34 B1 B9 B8 136.02(14) . . . . ?
C34 B1 B9 B10 34.80(12) . . . . ?
C34 B1 C2 B2 -138.04(14) . . . . ?
C34 B1 C2 B3 -99.99(14) . . . . ?
C34 B1 C2 B4 -32.32(12) . . . . ?
C34 B1 C2 C3 107.02(15) . . . . ?
C34 B4 B5 B3 -100.26(14) . . . . ?
C34 B4 B5 B6 -62.63(17) . . . . ?
C34 B4 B5 B7 0.38(19) . . . . ?
C34 B4 B5 B10 38.35(13) . . . . ?
C34 B4 B10 B5 -135.89(15) . . . . ?
C34 B4 B10 B7 -97.90(15) . . . . ?
C34 B4 B10 B9 -34.95(12) . . . . ?
C34 B4 C2 B1 32.70(12) . . . . ?
C34 B4 C2 B2 100.73(13) . . . . ?
C34 B4 C2 B3 138.37(13) . . . . ?
C34 B4 C2 C3 -109.43(13) . . . . ?
C34 B9 B10 B4 35.23(12) . . . . ?
C34 B9 B10 B5 97.85(14) . . . . ?
C34 B9 B10 B7 135.76(15) . . . . ?
C34 C2 C3 C4 69.0(2) . . . . ?
C34 C2 C3 C8 -109.31(16) . . . . ?
C34 C39 C40 C41 -179.87(18) . . . . ?
C35 C1 C33 C32 2.9(18) . . . . ?
C35 C1 C33 N1 -178.0(12) . . . . ?
C35 C30 C31 C32 0.5(10) . . . . ?
C36 C37 C38 C39 -0.7(3) . . . . ?
C36 N1 C01F C01P -141.1(14) . . . . ?
C36 N1 C01F C01T 39(2) . . . . ?
C36 N1 C019 C01H -130.3(16) . . . . ?
C36 N1 C019 C01U 55(2) . . . . ?
C37 C36 C41 C40 1.3(3) . . . . ?
C37 C36 N1 C28 -157.0(6) . . . . ?
C37 C36 N1 C33 29.0(7) . . . . ?
C37 C36 N1 C01F 35.0(10) . . . . ?
C37 C36 N1 C019 -147.5(10) . . . . ?
C37 C38 C39 C34 -179.17(15) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C39 C40 C41 C36 -1.3(3) . . . . ?
C41 C36 C37 C38 -0.4(3) . . . . ?
C41 C36 N1 C28 22.6(6) . . . . ?
C41 C36 N1 C33 -151.3(7) . . . . ?
C41 C36 N1 C01F -145.4(10) . . . . ?
C41 C36 N1 C019 32.1(10) . . . . ?
N1 C28 C29 C24 176.2(13) . . . . ?
N1 C36 C37 C38 179.32(17) . . . . ?
N1 C36 C41 C40 -178.36(19) . . . . ?
N1 C01F C01P C02Q -179.2(16) . . . . ?
N1 C01F C01T C02D 177.2(18) . . . . ?
C01F N1 C019 C01H 47(2) . . . . ?
C01F N1 C019 C01U -128(2) . . . . ?
C01F C01P C02Q C02H 1(2) . . . . ?
C01F C01T C02D C02H 3(3) . . . . ?
C01H C01Y C02E C028 8(2) . . . . ?
C01P C01F C01T C02D -2(3) . . . . ?
C01T C01F C01P C02Q 0(3) . . . . ?
C01T C02D C02H C02Q -2.5(18) . . . . ?
C01Y C01H C019 N1 -178.3(18) . . . . ?
C01Y C01H C019 C01U -3(3) . . . . ?
C01Y C02E C028 C01U -3.2(18) . . . . ?
C02D C02H C02Q C01P 0.4(17) . . . . ?
C019 N1 C01F C01P 42(2) . . . . ?
C019 N1 C01F C01T -137.9(19) . . . . ?
C019 C01H C01Y C02E -5(2) . . . . ?
C019 C01U C028 C02E -5(2) . . . . ?
C028 C01U C019 N1 -177.5(17) . . . . ?
C028 C01U C019 C01H 8(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20230710_ys_ny_a1_240k_0m
_database_code_depnum_ccdc_archive 'CCDC 2305916'
loop_
_audit_author_name
_audit_author_address
A
;NJUPT
China
;
_audit_update_record             
;
2023-11-06 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H39 B10 Br'
_chemical_formula_sum            'C29 H39 B10 Br'
_chemical_formula_weight         575.61
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1415(7)
_cell_length_b                   15.0389(9)
_cell_length_c                   17.2174(10)
_cell_angle_alpha                79.399(4)
_cell_angle_beta                 68.401(3)
_cell_angle_gamma                88.116(3)
_cell_volume                     3107.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    237.00
_cell_measurement_theta_max      68.293
_cell_measurement_theta_min      2.808
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8874.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35130
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      237.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8733
_reflns_number_total             10751
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         10751
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+1.5504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C28
 1.4 with sigma of 0.01
 C32-C31 \\sim C29-C31
 with sigma of 0.02
 C36-C31 \\sim C01G-C31
 with sigma of 0.02
 C36-C35 \\sim C023-C01G
 with sigma of 0.02
 C34-C35 \\sim C023-C01W
 with sigma of 0.02
 C34-C33 \\sim C022-C01W
 with sigma of 0.02
 C29-C33 \\sim C022-C32
 with sigma of 0.02
 C01L-C26 \\sim C27-C26 \\sim C28-C27 \\sim C027-C01L
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C01G \\sim C01W \\sim C022 \\sim C023 \\sim C29 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C01L \\sim C027 \\sim C27 \\sim C28 \\sim C59: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C01G, C01W, C022, C023, C29, C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C29)=Sof(H29)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=
 Sof(C36)=Sof(H36)=1-FVAR(1)
 Sof(C01G)=Sof(H01G)=Sof(C01W)=Sof(H01W)=Sof(C022)=Sof(H022)=Sof(C023)=
 Sof(H023)=Sof(C32)=Sof(H32)=FVAR(1)
 Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C01L)=Sof(H01A)=Sof(H01B)=Sof(H26A)=
 Sof(H26B)=Sof(C027)=Sof(H02A)=Sof(H02B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C01L(H01A,H01B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C26(H26C,H26D), C027(H02A,H02B), C27(H27A,H27B), C28(H28A,H28B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5A), C6(H6A), C7(H7A), C10(H10A), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C01G(H01G), C01W(H01W), C022(H022), C023(H023),
 C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40),
  C41(H41), C51(H51), C53(H53), C54(H54)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C59(H59A,H59B,H59C), C48(H48A,H48B,
 H48C), C58(H58A,H58B,H58C)
6.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11), B12(H12), B13(H13A), B14(H14A), B15(H15), B16(H16),
 B17(H17A), B18(H18A), B19(H19), B20(H20A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
B1 B 0.9505(3) 0.74919(19) 0.18045(19) 0.0465(7) Uani 1 1 d . . . . .
H1 H 0.878004 0.701816 0.212262 0.056 Uiso 1 1 calc R U . . .
B2 B 1.0521(3) 0.7384(2) 0.0825(2) 0.0572(8) Uani 1 1 d . . . . .
H2 H 1.047437 0.683711 0.048423 0.069 Uiso 1 1 calc R U . . .
B3 B 0.9644(3) 0.8315(2) 0.08871(19) 0.0522(7) Uani 1 1 d . . . . .
H3 H 0.901879 0.837813 0.058973 0.063 Uiso 1 1 calc R U . . .
B4 B 1.1791(3) 0.7781(2) 0.0815(2) 0.0588(8) Uani 1 1 d . . . . .
H4 H 1.258114 0.749584 0.046294 0.071 Uiso 1 1 calc R U . . .
B5 B 1.1065(3) 0.8498(2) 0.0275(2) 0.0607(8) Uani 1 1 d . . . . .
H5 H 1.138063 0.867995 -0.042964 0.073 Uiso 1 1 calc R U . . .
B6 B 1.1680(3) 0.8953(2) 0.0889(2) 0.0575(8) Uani 1 1 d . . . . .
H6 H 1.239738 0.943641 0.059079 0.069 Uiso 1 1 calc R U . . .
B7 B 1.1530(2) 0.8120(2) 0.18063(19) 0.0504(7) Uani 1 1 d . . . . .
H7 H 1.214499 0.805631 0.211318 0.061 Uiso 1 1 calc R U . . .
B8 B 1.0819(3) 0.7155(2) 0.1764(2) 0.0502(7) Uani 1 1 d . . . . .
H8 H 1.096636 0.645934 0.204255 0.060 Uiso 1 1 calc R U . . .
B9 B 1.0354(3) 0.9281(2) 0.09288(19) 0.0526(7) Uani 1 1 d . . . . .
H9 H 1.019925 0.997807 0.065978 0.063 Uiso 1 1 calc R U . . .
B10 B 1.0637(2) 0.90380(19) 0.18726(18) 0.0462(7) Uani 1 1 d . . . . .
H10 H 1.065325 0.957317 0.223464 0.055 Uiso 1 1 calc R U . . .
Br02 Br 0.14317(3) 0.98266(3) 0.50535(3) 0.08291(13) Uani 1 1 d . . . . .
C1 C 0.4930(6) 0.8507(4) 0.0650(4) 0.0844(11) Uani 0.707(5) 1 d . U P A 1
H1A H 0.455540 0.857456 0.025253 0.127 Uiso 0.707(5) 1 calc R U P A 1
H1B H 0.475107 0.791160 0.100915 0.127 Uiso 0.707(5) 1 calc R U P A 1
H1C H 0.571455 0.857306 0.033894 0.127 Uiso 0.707(5) 1 calc R U P A 1
C01L C 0.5020(6) 0.9250(4) 0.1882(3) 0.0751(9) Uani 0.707(5) 1 d D U P A 1
H01A H 0.460548 0.968018 0.223340 0.090 Uiso 0.707(5) 1 calc R U P A 1
H01B H 0.578394 0.947607 0.161382 0.090 Uiso 0.707(5) 1 calc R U P A 1
C2 C 0.9688(2) 0.77552(16) 0.33096(15) 0.0446(6) Uani 1 1 d . . . . .
C3 C 1.0133(3) 0.81896(19) 0.37618(17) 0.0614(7) Uani 1 1 d . . . . .
H3A H 1.072511 0.860775 0.346546 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9721(3) 0.8019(2) 0.46404(19) 0.0708(9) Uani 1 1 d . . . . .
H4A H 1.004335 0.831334 0.493420 0.085 Uiso 1 1 calc R U . . .
C5 C 0.8851(3) 0.7427(3) 0.50832(19) 0.0736(9) Uani 1 1 d . . . . .
H5A H 0.856093 0.732298 0.568053 0.088 Uiso 1 1 calc R U . . .
C6 C 0.8409(3) 0.6989(3) 0.4655(2) 0.0884(12) Uani 1 1 d . . . . .
H6A H 0.781165 0.657779 0.495902 0.106 Uiso 1 1 calc R U . . .
C7 C 0.8831(3) 0.7141(2) 0.37681(19) 0.0723(9) Uani 1 1 d . . . . .
H7A H 0.852494 0.682060 0.348144 0.087 Uiso 1 1 calc R U . . .
C8 C 0.9443(2) 0.86436(16) 0.18293(15) 0.0427(5) Uani 1 1 d . . . . .
C9 C 0.8367(2) 0.89886(15) 0.23399(15) 0.0420(5) Uani 1 1 d . . . . .
C10 C 0.7394(2) 0.85169(15) 0.24982(15) 0.0428(5) Uani 1 1 d . . . . .
H10A H 0.741412 0.798004 0.228741 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6404(2) 0.88347(15) 0.29619(15) 0.0422(5) Uani 1 1 d . . . . .
C12 C 0.6362(2) 0.96444(15) 0.32678(15) 0.0440(5) Uani 1 1 d . . . . .
C13 C 0.7320(2) 1.01247(17) 0.30992(17) 0.0509(6) Uani 1 1 d . . . . .
H13 H 0.729594 1.067032 0.329704 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8312(2) 0.98021(16) 0.26398(17) 0.0508(6) Uani 1 1 d . . . . .
H14 H 0.896155 1.013268 0.252561 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4564(2) 0.90971(16) 0.37268(16) 0.0475(6) Uani 1 1 d . . . . .
C16 C 0.5215(2) 0.98117(16) 0.37352(15) 0.0446(6) Uani 1 1 d . . . . .
C17 C 0.4730(2) 1.05201(17) 0.41435(17) 0.0534(6) Uani 1 1 d . . . . .
H17 H 0.516742 1.099767 0.415259 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3604(2) 1.05192(19) 0.45357(18) 0.0574(7) Uani 1 1 d . . . . .
H18 H 0.326763 1.099702 0.480897 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2982(2) 0.98072(19) 0.45201(18) 0.0566(7) Uani 1 1 d . . . . .
C20 C 0.3439(2) 0.90901(18) 0.41247(19) 0.0561(7) Uani 1 1 d . . . . .
H20 H 0.299567 0.861098 0.412684 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6098(3) 0.5782(2) 0.4545(2) 0.0696(8) Uani 1 1 d . . . . .
H21A H 0.577705 0.565401 0.415074 0.104 Uiso 1 1 calc R U . . .
H21B H 0.612778 0.522558 0.492240 0.104 Uiso 1 1 calc R U . . .
H21C H 0.683388 0.604129 0.423017 0.104 Uiso 1 1 calc R U . . .
C22 C 0.5407(3) 0.6447(2) 0.5062(2) 0.0654(8) Uani 1 1 d . . . . .
H22A H 0.564093 0.647275 0.553664 0.078 Uiso 1 1 calc R U . . .
H22B H 0.464087 0.622460 0.530313 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5477(3) 0.74080(18) 0.45485(18) 0.0584(7) Uani 1 1 d . . . . .
H23A H 0.500032 0.779334 0.492323 0.070 Uiso 1 1 calc R U . . .
H23B H 0.622952 0.765219 0.435427 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5154(2) 0.74582(16) 0.37895(18) 0.0507(6) Uani 1 1 d . . . . .
H24A H 0.439156 0.723658 0.398946 0.061 Uiso 1 1 calc R U . . .
H24B H 0.560764 0.704785 0.343186 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5264(2) 0.84128(16) 0.32317(17) 0.0463(6) Uani 1 1 d . . . . .
C26 C 0.4969(2) 0.83339(18) 0.24559(19) 0.0571(7) Uani 1 1 d D . . . .
H26A H 0.547732 0.793019 0.212443 0.069 Uiso 0.707(5) 1 calc R U P A 1
H26B H 0.422885 0.806195 0.265651 0.069 Uiso 0.707(5) 1 calc R U P A 1
H26C H 0.417617 0.821814 0.265894 0.069 Uiso 0.293(5) 1 calc R U P A 2
H26D H 0.531990 0.779919 0.223696 0.069 Uiso 0.293(5) 1 calc R U P A 2
C027 C 0.4571(5) 0.9220(3) 0.1194(3) 0.0761(9) Uani 0.707(5) 1 d D U P A 1
H02A H 0.377148 0.916091 0.146670 0.091 Uiso 0.707(5) 1 calc R U P A 1
H02B H 0.474607 0.980988 0.081128 0.091 Uiso 0.707(5) 1 calc R U P A 1
C27 C 0.5281(15) 0.9150(9) 0.1694(7) 0.0757(9) Uani 0.293(5) 1 d D U P A 2
H27A H 0.591530 0.947402 0.169532 0.091 Uiso 0.293(5) 1 calc R U P A 2
H27B H 0.467232 0.956268 0.181143 0.091 Uiso 0.293(5) 1 calc R U P A 2
C28 C 0.5565(9) 0.8968(8) 0.0751(7) 0.0771(9) Uani 0.293(5) 1 d D U P A 2
H28A H 0.583775 0.951385 0.031513 0.093 Uiso 0.293(5) 1 calc R U P A 2
H28B H 0.607013 0.847576 0.061834 0.093 Uiso 0.293(5) 1 calc R U P A 2
C59 C 0.4474(10) 0.8717(10) 0.0901(9) 0.0829(12) Uani 0.293(5) 1 d D U P A 2
H59A H 0.440001 0.869868 0.036362 0.124 Uiso 0.293(5) 1 calc R U P A 2
H59B H 0.398451 0.915556 0.117945 0.124 Uiso 0.293(5) 1 calc R U P A 2
H59C H 0.428798 0.812330 0.126153 0.124 Uiso 0.293(5) 1 calc R U P A 2
C60 C 1.0154(2) 0.79476(15) 0.23541(15) 0.0419(5) Uani 1 1 d . . . . .
B11 B -0.0657(2) 0.3317(2) 0.32251(17) 0.0447(6) Uani 1 1 d . . . . .
H11 H -0.018604 0.318856 0.365119 0.054 Uiso 1 1 calc R U . . .
B12 B -0.1150(3) 0.4398(2) 0.2987(2) 0.0550(8) Uani 1 1 d . . . . .
H12 H -0.101958 0.497877 0.325929 0.066 Uiso 1 1 calc R U . . .
B13 B -0.2076(3) 0.3472(3) 0.3610(2) 0.0612(9) Uani 1 1 d . . . . .
H13A H -0.255827 0.344661 0.429621 0.073 Uiso 1 1 calc R U . . .
B14 B -0.2373(3) 0.4227(3) 0.2807(3) 0.0707(10) Uani 1 1 d . . . . .
H14A H -0.305859 0.469623 0.296498 0.085 Uiso 1 1 calc R U . . .
B15 B -0.2619(3) 0.3053(3) 0.2936(2) 0.0672(10) Uani 1 1 d . . . . .
H15 H -0.346338 0.275212 0.317822 0.081 Uiso 1 1 calc R U . . .
B16 B -0.1528(3) 0.2628(2) 0.2146(2) 0.0595(8) Uani 1 1 d . . . . .
H16 H -0.164841 0.205088 0.186483 0.071 Uiso 1 1 calc R U . . .
B17 B -0.0598(3) 0.3545(2) 0.15334(19) 0.0495(7) Uani 1 1 d . . . . .
H17A H -0.009198 0.356412 0.085248 0.059 Uiso 1 1 calc R U . . .
B18 B -0.2019(3) 0.3715(3) 0.1902(2) 0.0666(9) Uani 1 1 d . . . . .
H18A H -0.246687 0.385250 0.145970 0.080 Uiso 1 1 calc R U . . .
B19 B -0.1555(3) 0.2475(2) 0.3202(2) 0.0555(8) Uani 1 1 d . . . . .
H19 H -0.168652 0.179679 0.361620 0.067 Uiso 1 1 calc R U . . .
B20 B -0.1116(3) 0.4543(2) 0.1936(2) 0.0572(8) Uani 1 1 d . . . . .
H20A H -0.096350 0.522008 0.151807 0.069 Uiso 1 1 calc R U . . .
Br01 Br 0.74861(2) 0.65287(2) 0.10481(2) 0.06127(11) Uani 1 1 d . . . . .
C01G C 0.0788(12) 0.1728(11) 0.2844(8) 0.061(2) Uani 0.47(2) 1 d D U P B 1
H01G H 0.031697 0.177820 0.339643 0.073 Uiso 0.47(2) 1 calc R U P B 1
C01W C 0.2365(11) 0.1073(9) 0.1930(11) 0.071(3) Uani 0.47(2) 1 d D U P B 1
H01W H 0.298472 0.071799 0.185333 0.085 Uiso 0.47(2) 1 calc R U P B 1
C022 C 0.2131(12) 0.1491(10) 0.1244(9) 0.072(3) Uani 0.47(2) 1 d D U P B 1
H022 H 0.257026 0.139480 0.069708 0.086 Uiso 0.47(2) 1 calc R U P B 1
C023 C 0.1691(11) 0.1176(9) 0.2732(10) 0.070(2) Uani 0.47(2) 1 d D U P B 1
H023 H 0.183537 0.087535 0.320727 0.084 Uiso 0.47(2) 1 calc R U P B 1
C29 C 0.0984(11) 0.2054(11) 0.1302(7) 0.060(2) Uani 0.53(2) 1 d D U P B 2
H29 H 0.066412 0.232466 0.091381 0.072 Uiso 0.53(2) 1 calc R U P B 2
C30 C -0.0382(2) 0.28088(16) 0.23488(15) 0.0443(6) Uani 1 1 d . . . . .
C31 C 0.0579(2) 0.22072(16) 0.21401(17) 0.0496(6) Uani 1 1 d D U . . .
C32 C 0.1247(12) 0.2057(14) 0.1346(8) 0.066(3) Uani 0.47(2) 1 d D U P B 1
H32 H 0.110317 0.234247 0.086492 0.079 Uiso 0.47(2) 1 calc R U P B 1
C33 C 0.1864(9) 0.1497(8) 0.1054(7) 0.065(2) Uani 0.53(2) 1 d D U P B 2
H33 H 0.214199 0.138960 0.049355 0.078 Uiso 0.53(2) 1 calc R U P B 2
C34 C 0.2330(9) 0.1102(8) 0.1620(9) 0.065(2) Uani 0.53(2) 1 d D U P B 2
H34 H 0.292893 0.072927 0.144191 0.077 Uiso 0.53(2) 1 calc R U P B 2
C35 C 0.1937(10) 0.1244(8) 0.2436(10) 0.069(2) Uani 0.53(2) 1 d D U P B 2
H35 H 0.225700 0.096482 0.282129 0.083 Uiso 0.53(2) 1 calc R U P B 2
C36 C 0.1050(10) 0.1808(10) 0.2700(8) 0.062(2) Uani 0.53(2) 1 d D U P B 2
H36 H 0.077888 0.191173 0.326134 0.075 Uiso 0.53(2) 1 calc R U P B 2
C37 C -0.01286(19) 0.39590(15) 0.22178(15) 0.0400(5) Uani 1 1 d . . . . .
C38 C 0.10311(19) 0.43326(15) 0.18653(14) 0.0373(5) Uani 1 1 d . . . . .
C39 C 0.1456(2) 0.48136(16) 0.10352(15) 0.0415(5) Uani 1 1 d . . . . .
H39 H 0.103239 0.485644 0.069417 0.050 Uiso 1 1 calc R U . . .
C40 C 0.2485(2) 0.52283(15) 0.07025(14) 0.0406(5) Uani 1 1 d . . . . .
H40 H 0.275719 0.555904 0.014352 0.049 Uiso 1 1 calc R U . . .
C41 C 0.16704(19) 0.42431(15) 0.23656(14) 0.0386(5) Uani 1 1 d . . . . .
H41 H 0.139787 0.391111 0.292405 0.046 Uiso 1 1 calc R U . . .
C42 C 0.31115(18) 0.51500(14) 0.12053(13) 0.0360(5) Uani 1 1 d . . . . .
C43 C 0.27096(19) 0.46484(15) 0.20306(13) 0.0368(5) Uani 1 1 d . . . . .
C44 C 0.35397(19) 0.46584(16) 0.24574(13) 0.0387(5) Uani 1 1 d . . . . .
C45 C 0.3924(2) 0.37005(16) 0.27025(14) 0.0441(5) Uani 1 1 d . . . . .
H45A H 0.442435 0.375270 0.299744 0.053 Uiso 1 1 calc R U . . .
H45B H 0.328343 0.333137 0.310889 0.053 Uiso 1 1 calc R U . . .
C46 C 0.4490(2) 0.31976(17) 0.19846(16) 0.0494(6) Uani 1 1 d . . . . .
H46A H 0.514006 0.355555 0.157799 0.059 Uiso 1 1 calc R U . . .
H46B H 0.399538 0.313645 0.168706 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4836(3) 0.22618(18) 0.22815(19) 0.0608(7) Uani 1 1 d . . . . .
H47A H 0.523373 0.231309 0.265488 0.073 Uiso 1 1 calc R U . . .
H47B H 0.417836 0.187530 0.261657 0.073 Uiso 1 1 calc R U . . .
C48 C 0.5547(4) 0.1815(2) 0.1568(3) 0.0998(13) Uani 1 1 d . . . . .
H48A H 0.618509 0.220481 0.121788 0.150 Uiso 1 1 calc R U . . .
H48B H 0.513570 0.170915 0.122514 0.150 Uiso 1 1 calc R U . . .
H48C H 0.577897 0.124200 0.180004 0.150 Uiso 1 1 calc R U . . .
C49 C 0.41968(18) 0.55341(14) 0.10365(13) 0.0357(5) Uani 1 1 d . . . . .
C50 C 0.44628(18) 0.52549(15) 0.17553(14) 0.0372(5) Uani 1 1 d . . . . .
C51 C 0.54450(19) 0.55422(16) 0.17683(15) 0.0423(5) Uani 1 1 d . . . . .
H51 H 0.563211 0.536299 0.224977 0.051 Uiso 1 1 calc R U . . .
C52 C 0.61430(19) 0.61024(16) 0.10484(15) 0.0417(5) Uani 1 1 d . . . . .
C53 C 0.5894(2) 0.63822(16) 0.03306(15) 0.0449(6) Uani 1 1 d . . . . .
H53 H 0.638918 0.676135 -0.014767 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4909(2) 0.60976(16) 0.03245(14) 0.0445(6) Uani 1 1 d . . . . .
H54 H 0.472301 0.628383 -0.015682 0.053 Uiso 1 1 calc R U . . .
C55 C 0.3075(2) 0.50783(17) 0.32641(14) 0.0454(6) Uani 1 1 d . . . . .
H55A H 0.245709 0.469079 0.367921 0.054 Uiso 1 1 calc R U . . .
H55B H 0.364063 0.507174 0.350947 0.054 Uiso 1 1 calc R U . . .
C56 C 0.2690(2) 0.60359(18) 0.31434(17) 0.0561(7) Uani 1 1 d . . . . .
H56A H 0.215600 0.605780 0.286664 0.067 Uiso 1 1 calc R U . . .
H56B H 0.331641 0.643818 0.276477 0.067 Uiso 1 1 calc R U . . .
C57 C 0.2171(3) 0.6382(2) 0.3974(2) 0.0676(8) Uani 1 1 d . . . . .
H57A H 0.269796 0.633989 0.425896 0.081 Uiso 1 1 calc R U . . .
H57B H 0.201522 0.702250 0.384601 0.081 Uiso 1 1 calc R U . . .
C58 C 0.1137(3) 0.5875(3) 0.4566(2) 0.0893(11) Uani 1 1 d . . . . .
H58A H 0.064582 0.584554 0.426602 0.134 Uiso 1 1 calc R U . . .
H58B H 0.078889 0.618430 0.503958 0.134 Uiso 1 1 calc R U . . .
H58C H 0.130397 0.526680 0.477715 0.134 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
B1 H1 1.1100 . ?
B1 B2 1.756(4) . ?
B1 B3 1.773(4) . ?
B1 B8 1.764(4) . ?
B1 C8 1.739(4) . ?
B1 C60 1.721(4) . ?
B2 H2 1.1100 . ?
B2 B3 1.778(5) . ?
B2 B4 1.783(5) . ?
B2 B5 1.791(5) . ?
B2 B8 1.771(4) . ?
B3 H3 1.1100 . ?
B3 B5 1.775(5) . ?
B3 B9 1.778(4) . ?
B3 C8 1.708(4) . ?
B4 H4 1.1100 . ?
B4 B5 1.776(5) . ?
B4 B6 1.789(5) . ?
B4 B7 1.781(5) . ?
B4 B8 1.779(4) . ?
B5 H5 1.1100 . ?
B5 B6 1.782(5) . ?
B5 B9 1.780(5) . ?
B6 H6 1.1100 . ?
B6 B7 1.779(4) . ?
B6 B9 1.775(5) . ?
B6 B10 1.767(4) . ?
B7 H7 1.1100 . ?
B7 B8 1.778(4) . ?
B7 B10 1.775(4) . ?
B7 C60 1.707(4) . ?
B8 H8 1.1100 . ?
B8 C60 1.715(4) . ?
B9 H9 1.1100 . ?
B9 B10 1.769(4) . ?
B9 C8 1.708(4) . ?
B10 H10 1.1100 . ?
B10 C8 1.728(4) . ?
B10 C60 1.721(3) . ?
Br02 C19 1.904(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C027 1.503(7) . ?
C01L H01A 0.9800 . ?
C01L H01B 0.9800 . ?
C01L C26 1.528(6) . ?
C01L C027 1.513(7) . ?
C2 C3 1.387(4) . ?
C2 C7 1.375(4) . ?
C2 C60 1.503(3) . ?
C3 H3A 0.9400 . ?
C3 C4 1.382(4) . ?
C4 H4A 0.9400 . ?
C4 C5 1.363(5) . ?
C5 H5A 0.9400 . ?
C5 C6 1.354(5) . ?
C6 H6A 0.9400 . ?
C6 C7 1.396(4) . ?
C7 H7A 0.9400 . ?
C8 C9 1.499(4) . ?
C8 C60 1.731(3) . ?
C9 C10 1.394(3) . ?
C9 C14 1.403(3) . ?
C10 H10A 0.9400 . ?
C10 C11 1.375(3) . ?
C11 C12 1.405(3) . ?
C11 C25 1.518(3) . ?
C12 C13 1.379(4) . ?
C12 C16 1.463(4) . ?
C13 H13 0.9400 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.401(3) . ?
C15 C20 1.381(4) . ?
C15 C25 1.522(3) . ?
C16 C17 1.392(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.379(4) . ?
C19 C20 1.383(4) . ?
C20 H20 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 C22 1.514(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 C23 1.535(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.504(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.552(4) . ?
C25 C26 1.546(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 C27 1.561(12) . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.600(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C59 1.412(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
B11 H11 1.1100 . ?
B11 B12 1.765(5) . ?
B11 B13 1.758(4) . ?
B11 B19 1.774(4) . ?
B11 C30 1.731(4) . ?
B11 C37 1.722(4) . ?
B12 H12 1.1100 . ?
B12 B13 1.781(5) . ?
B12 B14 1.780(5) . ?
B12 B20 1.767(5) . ?
B12 C37 1.716(4) . ?
B13 H13A 1.1100 . ?
B13 B14 1.774(6) . ?
B13 B15 1.780(5) . ?
B13 B19 1.783(5) . ?
B14 H14A 1.1100 . ?
B14 B15 1.765(6) . ?
B14 B18 1.767(5) . ?
B14 B20 1.780(5) . ?
B15 H15 1.1100 . ?
B15 B16 1.771(5) . ?
B15 B18 1.774(5) . ?
B15 B19 1.780(5) . ?
B16 H16 1.1100 . ?
B16 B17 1.770(4) . ?
B16 B18 1.772(6) . ?
B16 B19 1.778(4) . ?
B16 C30 1.707(4) . ?
B17 H17A 1.1100 . ?
B17 B18 1.764(5) . ?
B17 B20 1.779(5) . ?
B17 C30 1.725(4) . ?
B17 C37 1.729(3) . ?
B18 H18A 1.1100 . ?
B18 B20 1.772(5) . ?
B19 H19 1.1100 . ?
B19 C30 1.702(4) . ?
B20 H20A 1.1100 . ?
B20 C37 1.710(4) . ?
Br01 C52 1.897(2) . ?
C01G H01G 0.9400 . ?
C01G C023 1.399(11) . ?
C01G C31 1.406(10) . ?
C01W H01W 0.9400 . ?
C01W C022 1.366(12) . ?
C01W C023 1.373(11) . ?
C022 H022 0.9400 . ?
C022 C32 1.396(12) . ?
C023 H023 0.9400 . ?
C29 H29 0.9400 . ?
C29 C31 1.403(10) . ?
C29 C33 1.387(10) . ?
C30 C31 1.501(4) . ?
C30 C37 1.730(3) . ?
C31 C32 1.382(11) . ?
C31 C36 1.369(10) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C33 C34 1.372(10) . ?
C34 H34 0.9400 . ?
C34 C35 1.363(10) . ?
C35 H35 0.9400 . ?
C35 C36 1.404(10) . ?
C36 H36 0.9400 . ?
C37 C38 1.502(3) . ?
C38 C39 1.391(3) . ?
C38 C41 1.396(3) . ?
C39 H39 0.9400 . ?
C39 C40 1.378(3) . ?
C40 H40 0.9400 . ?
C40 C42 1.387(3) . ?
C41 H41 0.9400 . ?
C41 C43 1.384(3) . ?
C42 C43 1.395(3) . ?
C42 C49 1.463(3) . ?
C43 C44 1.525(3) . ?
C44 C45 1.547(3) . ?
C44 C50 1.527(3) . ?
C44 C55 1.541(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 C46 1.511(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 C47 1.521(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.500(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 C50 1.396(3) . ?
C49 C54 1.386(3) . ?
C50 C51 1.384(3) . ?
C51 H51 0.9400 . ?
C51 C52 1.385(3) . ?
C52 C53 1.382(3) . ?
C53 H53 0.9400 . ?
C53 C54 1.382(3) . ?
C54 H54 0.9400 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C56 1.514(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 C57 1.521(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 C58 1.493(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?

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
B2 B1 H1 122.3 . . ?
B2 B1 B3 60.50(18) . . ?
B2 B1 B8 60.43(18) . . ?
B3 B1 H1 121.9 . . ?
B8 B1 H1 121.3 . . ?
B8 B1 B3 108.9(2) . . ?
C8 B1 H1 122.9 . . ?
C8 B1 B2 106.2(2) . . ?
C8 B1 B3 58.16(15) . . ?
C8 B1 B8 107.5(2) . . ?
C60 B1 H1 122.9 . . ?
C60 B1 B2 106.3(2) . . ?
C60 B1 B3 106.51(19) . . ?
C60 B1 B8 58.96(16) . . ?
C60 B1 C8 60.01(14) . . ?
B1 B2 H2 121.8 . . ?
B1 B2 B3 60.25(18) . . ?
B1 B2 B4 107.7(2) . . ?
B1 B2 B5 107.6(2) . . ?
B1 B2 B8 60.01(17) . . ?
B3 B2 H2 121.7 . . ?
B3 B2 B4 107.6(2) . . ?
B3 B2 B5 59.65(19) . . ?
B4 B2 H2 122.1 . . ?
B4 B2 B5 59.6(2) . . ?
B5 B2 H2 122.2 . . ?
B8 B2 H2 121.5 . . ?
B8 B2 B3 108.4(2) . . ?
B8 B2 B4 60.07(18) . . ?
B8 B2 B5 107.8(2) . . ?
B1 B3 B2 59.25(18) . . ?
B1 B3 H3 122.0 . . ?
B1 B3 B5 107.5(2) . . ?
B1 B3 B9 107.7(2) . . ?
B2 B3 H3 121.7 . . ?
B2 B3 B9 108.6(2) . . ?
B5 B3 B2 60.5(2) . . ?
B5 B3 H3 122.1 . . ?
B5 B3 B9 60.14(19) . . ?
B9 B3 H3 121.7 . . ?
C8 B3 B1 59.91(15) . . ?
C8 B3 B2 106.6(2) . . ?
C8 B3 H3 123.3 . . ?
C8 B3 B5 106.0(2) . . ?
C8 B3 B9 58.65(15) . . ?
B2 B4 H4 121.8 . . ?
B2 B4 B6 108.0(2) . . ?
B5 B4 B2 60.4(2) . . ?
B5 B4 H4 121.5 . . ?
B5 B4 B6 60.0(2) . . ?
B5 B4 B7 107.9(2) . . ?
B5 B4 B8 108.1(2) . . ?
B6 B4 H4 121.8 . . ?
B7 B4 B2 107.6(2) . . ?
B7 B4 H4 122.0 . . ?
B7 B4 B6 59.76(18) . . ?
B8 B4 B2 59.64(18) . . ?
B8 B4 H4 121.8 . . ?
B8 B4 B6 107.8(2) . . ?
B8 B4 B7 59.95(17) . . ?
B2 B5 H5 121.9 . . ?
B3 B5 B2 59.80(19) . . ?
B3 B5 B4 108.0(2) . . ?
B3 B5 H5 121.9 . . ?
B3 B5 B6 107.8(2) . . ?
B3 B5 B9 60.01(18) . . ?
B4 B5 B2 59.97(19) . . ?
B4 B5 H5 121.5 . . ?
B4 B5 B6 60.38(19) . . ?
B4 B5 B9 108.2(2) . . ?
B6 B5 B2 108.0(2) . . ?
B6 B5 H5 121.8 . . ?
B9 B5 B2 107.9(2) . . ?
B9 B5 H5 121.7 . . ?
B9 B5 B6 59.77(19) . . ?
B4 B6 H6 122.0 . . ?
B5 B6 B4 59.6(2) . . ?
B5 B6 H6 122.0 . . ?
B7 B6 B4 59.89(18) . . ?
B7 B6 B5 107.7(2) . . ?
B7 B6 H6 121.6 . . ?
B9 B6 B4 107.9(2) . . ?
B9 B6 B5 60.07(19) . . ?
B9 B6 H6 121.5 . . ?
B9 B6 B7 108.2(2) . . ?
B10 B6 B4 107.7(2) . . ?
B10 B6 B5 107.6(2) . . ?
B10 B6 H6 121.9 . . ?
B10 B6 B7 60.08(17) . . ?
B10 B6 B9 59.94(17) . . ?
B4 B7 H7 122.2 . . ?
B6 B7 B4 60.35(19) . . ?
B6 B7 H7 121.9 . . ?
B8 B7 B4 59.96(18) . . ?
B8 B7 B6 108.3(2) . . ?
B8 B7 H7 121.6 . . ?
B10 B7 B4 107.7(2) . . ?
B10 B7 B6 59.62(18) . . ?
B10 B7 H7 121.9 . . ?
B10 B7 B8 107.7(2) . . ?
C60 B7 B4 105.7(2) . . ?
C60 B7 B6 105.9(2) . . ?
C60 B7 H7 123.8 . . ?
C60 B7 B8 58.93(16) . . ?
C60 B7 B10 59.19(15) . . ?
B1 B8 B2 59.56(18) . . ?
B1 B8 B4 107.5(2) . . ?
B1 B8 B7 107.4(2) . . ?
B1 B8 H8 122.0 . . ?
B2 B8 B4 60.29(19) . . ?
B2 B8 B7 108.2(2) . . ?
B2 B8 H8 121.9 . . ?
B4 B8 H8 122.2 . . ?
B7 B8 B4 60.09(18) . . ?
B7 B8 H8 121.8 . . ?
C60 B8 B1 59.29(16) . . ?
C60 B8 B2 105.9(2) . . ?
C60 B8 B4 105.4(2) . . ?
C60 B8 B7 58.45(16) . . ?
C60 B8 H8 123.9 . . ?
B3 B9 B5 59.85(19) . . ?
B3 B9 H9 122.0 . . ?
B5 B9 H9 122.3 . . ?
B6 B9 B3 107.9(2) . . ?
B6 B9 B5 60.2(2) . . ?
B6 B9 H9 121.8 . . ?
B10 B9 B3 107.3(2) . . ?
B10 B9 B5 107.6(2) . . ?
B10 B9 B6 59.80(18) . . ?
B10 B9 H9 121.9 . . ?
C8 B9 B3 58.61(15) . . ?
C8 B9 B5 105.8(2) . . ?
C8 B9 B6 106.5(2) . . ?
C8 B9 H9 123.4 . . ?
C8 B9 B10 59.55(15) . . ?
B6 B10 B7 60.29(18) . . ?
B6 B10 B9 60.26(18) . . ?
B6 B10 H10 122.6 . . ?
B7 B10 H10 121.7 . . ?
B9 B10 B7 108.7(2) . . ?
B9 B10 H10 121.7 . . ?
C8 B10 B6 106.0(2) . . ?
C8 B10 B7 107.1(2) . . ?
C8 B10 B9 58.48(16) . . ?
C8 B10 H10 122.8 . . ?
C60 B10 B6 105.9(2) . . ?
C60 B10 B7 58.43(15) . . ?
C60 B10 B9 106.9(2) . . ?
C60 B10 H10 123.0 . . ?
C60 B10 C8 60.25(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C027 C1 H1A 109.5 . . ?
C027 C1 H1B 109.5 . . ?
C027 C1 H1C 109.5 . . ?
H01A C01L H01B 107.7 . . ?
C26 C01L H01A 108.8 . . ?
C26 C01L H01B 108.8 . . ?
C027 C01L H01A 108.8 . . ?
C027 C01L H01B 108.8 . . ?
C027 C01L C26 113.9(5) . . ?
C3 C2 C60 120.2(2) . . ?
C7 C2 C3 117.5(3) . . ?
C7 C2 C60 122.3(2) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 H6A 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C7 C6 H6A 119.6 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
B3 C8 B1 61.93(16) . . ?
B3 C8 B9 62.74(17) . . ?
B3 C8 B10 112.6(2) . . ?
B3 C8 C60 109.09(19) . . ?
B9 C8 B1 112.6(2) . . ?
B9 C8 B10 61.98(16) . . ?
B9 C8 C60 109.2(2) . . ?
B10 C8 B1 110.3(2) . . ?
B10 C8 C60 59.68(14) . . ?
C9 C8 B1 117.55(19) . . ?
C9 C8 B3 121.4(2) . . ?
C9 C8 B9 122.7(2) . . ?
C9 C8 B10 119.5(2) . . ?
C9 C8 C60 118.98(19) . . ?
C60 C8 B1 59.49(14) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 C14 118.7(2) . . ?
C14 C9 C8 121.2(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 C25 128.7(2) . . ?
C12 C11 C25 110.9(2) . . ?
C11 C12 C16 108.4(2) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 C16 131.9(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C25 110.9(2) . . ?
C20 C15 C16 120.3(2) . . ?
C20 C15 C25 128.8(2) . . ?
C15 C16 C12 108.5(2) . . ?
C17 C16 C12 131.5(2) . . ?
C17 C16 C15 120.1(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 Br02 118.3(2) . . ?
C18 C19 C20 122.6(3) . . ?
C20 C19 Br02 119.1(2) . . ?
C15 C20 C19 118.2(3) . . ?
C15 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.7(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.0(2) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C23 C24 C25 115.5(2) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C11 C25 C15 101.27(18) . . ?
C11 C25 C24 111.4(2) . . ?
C11 C25 C26 111.6(2) . . ?
C15 C25 C24 112.4(2) . . ?
C15 C25 C26 111.3(2) . . ?
C26 C25 C24 108.77(19) . . ?
C01L C26 C25 112.5(3) . . ?
C01L C26 H26A 109.1 . . ?
C01L C26 H26B 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C25 C26 H26C 107.7 . . ?
C25 C26 H26D 107.7 . . ?
C25 C26 C27 118.2(6) . . ?
H26A C26 H26B 107.8 . . ?
H26C C26 H26D 107.1 . . ?
C27 C26 H26C 107.8 . . ?
C27 C26 H26D 107.8 . . ?
C1 C027 C01L 120.0(4) . . ?
C1 C027 H02A 107.3 . . ?
C1 C027 H02B 107.3 . . ?
C01L C027 H02A 107.3 . . ?
C01L C027 H02B 107.3 . . ?
H02A C027 H02B 106.9 . . ?
C26 C27 H27A 107.4 . . ?
C26 C27 H27B 107.4 . . ?
C26 C27 C28 119.5(10) . . ?
H27A C27 H27B 107.0 . . ?
C28 C27 H27A 107.4 . . ?
C28 C27 H27B 107.4 . . ?
C27 C28 H28A 112.9 . . ?
C27 C28 H28B 112.9 . . ?
H28A C28 H28B 110.4 . . ?
C59 C28 C27 93.9(12) . . ?
C59 C28 H28A 113.0 . . ?
C59 C28 H28B 112.9 . . ?
C28 C59 H59A 109.5 . . ?
C28 C59 H59B 109.5 . . ?
C28 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
B1 C60 C8 60.50(15) . . ?
B7 C60 B1 112.7(2) . . ?
B7 C60 B8 62.62(17) . . ?
B7 C60 B10 62.38(17) . . ?
B7 C60 C8 110.09(18) . . ?
B8 C60 B1 61.75(16) . . ?
B8 C60 B10 113.2(2) . . ?
B8 C60 C8 110.06(18) . . ?
B10 C60 B1 111.45(19) . . ?
B10 C60 C8 60.08(15) . . ?
C2 C60 B1 119.5(2) . . ?
C2 C60 B7 121.0(2) . . ?
C2 C60 B8 122.8(2) . . ?
C2 C60 B10 116.5(2) . . ?
C2 C60 C8 118.1(2) . . ?
B12 B11 H11 121.1 . . ?
B12 B11 B19 109.4(2) . . ?
B13 B11 H11 122.2 . . ?
B13 B11 B12 60.74(19) . . ?
B13 B11 B19 60.64(19) . . ?
B19 B11 H11 121.6 . . ?
C30 B11 H11 123.2 . . ?
C30 B11 B12 107.3(2) . . ?
C30 B11 B13 106.0(2) . . ?
C30 B11 B19 58.08(15) . . ?
C37 B11 H11 122.6 . . ?
C37 B11 B12 58.95(16) . . ?
C37 B11 B13 106.7(2) . . ?
C37 B11 B19 107.11(19) . . ?
C37 B11 C30 60.15(14) . . ?
B11 B12 H12 122.2 . . ?
B11 B12 B13 59.44(18) . . ?
B11 B12 B14 106.9(2) . . ?
B11 B12 B20 107.4(2) . . ?
B13 B12 H12 122.2 . . ?
B14 B12 H12 122.5 . . ?
B14 B12 B13 59.7(2) . . ?
B20 B12 H12 121.6 . . ?
B20 B12 B13 108.1(2) . . ?
B20 B12 B14 60.3(2) . . ?
C37 B12 B11 59.28(15) . . ?
C37 B12 H12 123.6 . . ?
C37 B12 B13 105.9(2) . . ?
C37 B12 B14 105.6(2) . . ?
C37 B12 B20 58.78(17) . . ?
B11 B13 B12 59.82(17) . . ?
B11 B13 H13A 122.0 . . ?
B11 B13 B14 107.5(2) . . ?
B11 B13 B15 107.5(2) . . ?
B11 B13 B19 60.13(17) . . ?
B12 B13 H13A 121.6 . . ?
B12 B13 B19 108.3(2) . . ?
B14 B13 B12 60.1(2) . . ?
B14 B13 H13A 122.0 . . ?
B14 B13 B15 59.6(2) . . ?
B14 B13 B19 107.8(2) . . ?
B15 B13 B12 107.8(2) . . ?
B15 B13 H13A 122.1 . . ?
B15 B13 B19 59.9(2) . . ?
B19 B13 H13A 121.5 . . ?
B12 B14 H14A 121.8 . . ?
B12 B14 B20 59.50(19) . . ?
B13 B14 B12 60.1(2) . . ?
B13 B14 H14A 121.5 . . ?
B13 B14 B20 107.8(2) . . ?
B15 B14 B12 108.5(3) . . ?
B15 B14 B13 60.4(2) . . ?
B15 B14 H14A 121.2 . . ?
B15 B14 B18 60.3(2) . . ?
B15 B14 B20 108.3(3) . . ?
B18 B14 B12 107.7(2) . . ?
B18 B14 B13 108.3(3) . . ?
B18 B14 H14A 121.7 . . ?
B18 B14 B20 59.9(2) . . ?
B20 B14 H14A 122.0 . . ?
B13 B15 H15 121.7 . . ?
B14 B15 B13 60.0(2) . . ?
B14 B15 H15 121.5 . . ?
B14 B15 B16 108.3(2) . . ?
B14 B15 B18 59.9(2) . . ?
B14 B15 B19 108.3(2) . . ?
B16 B15 B13 108.2(2) . . ?
B16 B15 H15 121.5 . . ?
B16 B15 B18 60.0(2) . . ?
B16 B15 B19 60.11(19) . . ?
B18 B15 B13 107.7(2) . . ?
B18 B15 H15 122.0 . . ?
B18 B15 B19 107.9(2) . . ?
B19 B15 B13 60.14(19) . . ?
B19 B15 H15 121.6 . . ?
B15 B16 H16 122.1 . . ?
B15 B16 B18 60.1(2) . . ?
B15 B16 B19 60.2(2) . . ?
B17 B16 B15 107.8(3) . . ?
B17 B16 H16 121.7 . . ?
B17 B16 B18 59.75(19) . . ?
B17 B16 B19 107.6(2) . . ?
B18 B16 H16 122.0 . . ?
B18 B16 B19 108.1(3) . . ?
B19 B16 H16 121.8 . . ?
C30 B16 B15 105.6(2) . . ?
C30 B16 H16 123.8 . . ?
C30 B16 B17 59.47(16) . . ?
C30 B16 B18 106.0(2) . . ?
C30 B16 B19 58.42(16) . . ?
B16 B17 H17A 121.7 . . ?
B16 B17 B20 108.5(2) . . ?
B18 B17 B16 60.2(2) . . ?
B18 B17 H17A 122.9 . . ?
B18 B17 B20 60.0(2) . . ?
B20 B17 H17A 122.0 . . ?
C30 B17 B16 58.45(17) . . ?
C30 B17 H17A 123.1 . . ?
C30 B17 B18 105.5(2) . . ?
C30 B17 B20 106.6(2) . . ?
C30 B17 C37 60.12(14) . . ?
C37 B17 B16 107.0(2) . . ?
C37 B17 H17A 123.0 . . ?
C37 B17 B18 105.5(2) . . ?
C37 B17 B20 58.32(16) . . ?
B14 B18 B15 59.8(2) . . ?
B14 B18 B16 108.1(3) . . ?
B14 B18 H18A 121.6 . . ?
B14 B18 B20 60.4(2) . . ?
B15 B18 H18A 121.9 . . ?
B16 B18 B15 59.9(2) . . ?
B16 B18 H18A 121.5 . . ?
B16 B18 B20 108.7(2) . . ?
B17 B18 B14 108.4(2) . . ?
B17 B18 B15 107.9(3) . . ?
B17 B18 B16 60.07(19) . . ?
B17 B18 H18A 121.6 . . ?
B17 B18 B20 60.41(18) . . ?
B20 B18 B15 108.3(2) . . ?
B20 B18 H18A 121.2 . . ?
B11 B19 B13 59.23(17) . . ?
B11 B19 B15 106.8(2) . . ?
B11 B19 B16 107.4(2) . . ?
B11 B19 H19 122.1 . . ?
B13 B19 H19 122.2 . . ?
B15 B19 B13 59.9(2) . . ?
B15 B19 H19 122.7 . . ?
B16 B19 B13 107.7(3) . . ?
B16 B19 B15 59.7(2) . . ?
B16 B19 H19 122.0 . . ?
C30 B19 B11 59.68(15) . . ?
C30 B19 B13 106.1(2) . . ?
C30 B19 B15 105.4(2) . . ?
C30 B19 B16 58.70(16) . . ?
C30 B19 H19 123.5 . . ?
B12 B20 B14 60.2(2) . . ?
B12 B20 B17 107.9(2) . . ?
B12 B20 B18 108.1(3) . . ?
B12 B20 H20A 121.4 . . ?
B14 B20 H20A 122.4 . . ?
B17 B20 B14 107.2(3) . . ?
B17 B20 H20A 121.9 . . ?
B18 B20 B14 59.7(2) . . ?
B18 B20 B17 59.59(19) . . ?
B18 B20 H20A 122.2 . . ?
C37 B20 B12 59.13(16) . . ?
C37 B20 B14 105.9(2) . . ?
C37 B20 B17 59.37(16) . . ?
C37 B20 B18 106.0(2) . . ?
C37 B20 H20A 123.5 . . ?
C023 C01G H01G 119.6 . . ?
C023 C01G C31 120.7(11) . . ?
C31 C01G H01G 119.6 . . ?
C022 C01W H01W 120.2 . . ?
C022 C01W C023 119.6(11) . . ?
C023 C01W H01W 120.2 . . ?
C01W C022 H022 119.7 . . ?
C01W C022 C32 120.7(11) . . ?
C32 C022 H022 119.7 . . ?
C01G C023 H023 119.9 . . ?
C01W C023 C01G 120.2(11) . . ?
C01W C023 H023 119.9 . . ?
C31 C29 H29 120.5 . . ?
C33 C29 H29 120.5 . . ?
C33 C29 C31 119.0(10) . . ?
B16 C30 B11 112.7(2) . . ?
B16 C30 B17 62.08(17) . . ?
B16 C30 C37 109.8(2) . . ?
B17 C30 B11 110.6(2) . . ?
B17 C30 C37 60.04(15) . . ?
B19 C30 B11 62.24(16) . . ?
B19 C30 B16 62.88(17) . . ?
B19 C30 B17 113.3(2) . . ?
B19 C30 C37 110.1(2) . . ?
C31 C30 B11 117.5(2) . . ?
C31 C30 B16 122.7(2) . . ?
C31 C30 B17 119.0(2) . . ?
C31 C30 B19 121.1(2) . . ?
C31 C30 C37 118.18(19) . . ?
C37 C30 B11 59.67(14) . . ?
C01G C31 C30 115.2(6) . . ?
C29 C31 C30 114.9(6) . . ?
C32 C31 C01G 117.3(9) . . ?
C32 C31 C30 127.4(8) . . ?
C36 C31 C29 120.0(8) . . ?
C36 C31 C30 125.1(6) . . ?
C022 C32 H32 119.4 . . ?
C31 C32 C022 121.2(12) . . ?
C31 C32 H32 119.4 . . ?
C29 C33 H33 119.8 . . ?
C34 C33 C29 120.5(9) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(9) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(10) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.1(10) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
B11 C37 B17 110.91(18) . . ?
B11 C37 C30 60.18(14) . . ?
B12 C37 B11 61.78(17) . . ?
B12 C37 B17 112.7(2) . . ?
B12 C37 C30 109.58(19) . . ?
B17 C37 C30 59.84(15) . . ?
B20 C37 B11 112.1(2) . . ?
B20 C37 B12 62.09(18) . . ?
B20 C37 B17 62.31(18) . . ?
B20 C37 C30 109.52(19) . . ?
C38 C37 B11 120.16(19) . . ?
C38 C37 B12 121.94(19) . . ?
C38 C37 B17 117.35(19) . . ?
C38 C37 B20 120.4(2) . . ?
C38 C37 C30 119.82(19) . . ?
C39 C38 C37 119.1(2) . . ?
C39 C38 C41 119.5(2) . . ?
C41 C38 C37 121.3(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(2) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C42 118.9(2) . . ?
C42 C40 H40 120.5 . . ?
C38 C41 H41 120.4 . . ?
C43 C41 C38 119.3(2) . . ?
C43 C41 H41 120.4 . . ?
C40 C42 C43 120.3(2) . . ?
C40 C42 C49 131.0(2) . . ?
C43 C42 C49 108.68(19) . . ?
C41 C43 C42 120.5(2) . . ?
C41 C43 C44 128.6(2) . . ?
C42 C43 C44 110.91(19) . . ?
C43 C44 C45 112.43(19) . . ?
C43 C44 C50 100.93(17) . . ?
C43 C44 C55 111.68(19) . . ?
C50 C44 C45 111.85(19) . . ?
C50 C44 C55 111.59(19) . . ?
C55 C44 C45 108.30(18) . . ?
C44 C45 H45A 108.1 . . ?
C44 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C46 C45 C44 116.70(19) . . ?
C46 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C45 C46 C47 113.2(2) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 113.6(3) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C42 108.56(18) . . ?
C54 C49 C42 130.6(2) . . ?
C54 C49 C50 120.9(2) . . ?
C49 C50 C44 110.91(19) . . ?
C51 C50 C44 128.8(2) . . ?
C51 C50 C49 120.2(2) . . ?
C50 C51 H51 121.1 . . ?
C50 C51 C52 117.8(2) . . ?
C52 C51 H51 121.1 . . ?
C51 C52 Br01 119.07(18) . . ?
C53 C52 Br01 118.18(17) . . ?
C53 C52 C51 122.7(2) . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(2) . . ?
C54 C53 H53 120.4 . . ?
C49 C54 H54 120.4 . . ?
C53 C54 C49 119.2(2) . . ?
C53 C54 H54 120.4 . . ?
C44 C55 H55A 108.3 . . ?
C44 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 C44 116.0(2) . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
C55 C56 C57 113.1(2) . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C56 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 C56 113.6(3) . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
B1 B2 B3 B5 137.5(2) . . . . ?
B1 B2 B3 B9 100.0(2) . . . . ?
B1 B2 B3 C8 38.17(19) . . . . ?
B1 B2 B4 B5 -100.4(2) . . . . ?
B1 B2 B4 B6 -62.6(3) . . . . ?
B1 B2 B4 B7 0.6(3) . . . . ?
B1 B2 B4 B8 37.9(2) . . . . ?
B1 B2 B5 B3 -37.9(2) . . . . ?
B1 B2 B5 B4 100.6(2) . . . . ?
B1 B2 B5 B6 62.5(3) . . . . ?
B1 B2 B5 B9 -0.6(3) . . . . ?
B1 B2 B8 B4 -137.4(2) . . . . ?
B1 B2 B8 B7 -99.9(2) . . . . ?
B1 B2 B8 C60 -38.47(19) . . . . ?
B1 B3 B5 B2 37.5(2) . . . . ?
B1 B3 B5 B4 0.4(3) . . . . ?
B1 B3 B5 B6 -63.4(3) . . . . ?
B1 B3 B5 B9 -100.7(2) . . . . ?
B1 B3 B9 B5 100.4(2) . . . . ?
B1 B3 B9 B6 62.9(3) . . . . ?
B1 B3 B9 B10 -0.2(3) . . . . ?
B1 B3 B9 C8 -35.9(2) . . . . ?
B1 B3 C8 B9 139.8(2) . . . . ?
B1 B3 C8 B10 101.7(2) . . . . ?
B1 B3 C8 C9 -106.8(2) . . . . ?
B1 B3 C8 C60 37.49(18) . . . . ?
B1 B8 C60 B7 -140.5(2) . . . . ?
B1 B8 C60 B10 -102.8(2) . . . . ?
B1 B8 C60 C2 108.6(2) . . . . ?
B1 B8 C60 C8 -37.68(18) . . . . ?
B1 C8 C9 C10 -24.6(3) . . . . ?
B1 C8 C9 C14 157.8(2) . . . . ?
B1 C8 C60 B7 105.4(2) . . . . ?
B1 C8 C60 B8 38.22(19) . . . . ?
B1 C8 C60 B10 144.1(2) . . . . ?
B1 C8 C60 C2 -109.8(2) . . . . ?
B2 B1 B3 B5 -38.1(2) . . . . ?
B2 B1 B3 B9 -101.5(3) . . . . ?
B2 B1 B3 C8 -136.8(2) . . . . ?
B2 B1 B8 B4 38.0(2) . . . . ?
B2 B1 B8 B7 101.3(2) . . . . ?
B2 B1 B8 C60 135.9(2) . . . . ?
B2 B1 C8 B3 38.4(2) . . . . ?
B2 B1 C8 B9 0.0(3) . . . . ?
B2 B1 C8 B10 -67.1(2) . . . . ?
B2 B1 C8 C9 151.2(2) . . . . ?
B2 B1 C8 C60 -99.8(2) . . . . ?
B2 B1 C60 B7 -1.4(3) . . . . ?
B2 B1 C60 B8 -39.1(2) . . . . ?
B2 B1 C60 B10 66.6(3) . . . . ?
B2 B1 C60 C2 -152.8(2) . . . . ?
B2 B1 C60 C8 99.6(2) . . . . ?
B2 B3 B5 B4 -37.1(2) . . . . ?
B2 B3 B5 B6 -100.9(3) . . . . ?
B2 B3 B5 B9 -138.2(2) . . . . ?
B2 B3 B9 B5 37.7(2) . . . . ?
B2 B3 B9 B6 0.2(3) . . . . ?
B2 B3 B9 B10 -62.9(3) . . . . ?
B2 B3 B9 C8 -98.5(2) . . . . ?
B2 B3 C8 B1 -37.9(2) . . . . ?
B2 B3 C8 B9 102.0(2) . . . . ?
B2 B3 C8 B10 63.9(3) . . . . ?
B2 B3 C8 C9 -144.7(2) . . . . ?
B2 B3 C8 C60 -0.4(3) . . . . ?
B2 B4 B5 B3 37.0(2) . . . . ?
B2 B4 B5 B6 137.6(2) . . . . ?
B2 B4 B5 B9 100.5(2) . . . . ?
B2 B4 B6 B5 -38.1(2) . . . . ?
B2 B4 B6 B7 100.3(2) . . . . ?
B2 B4 B6 B9 -0.9(3) . . . . ?
B2 B4 B6 B10 62.4(3) . . . . ?
B2 B4 B7 B6 -101.0(3) . . . . ?
B2 B4 B7 B8 37.2(2) . . . . ?
B2 B4 B7 B10 -63.4(3) . . . . ?
B2 B4 B7 C60 -1.3(3) . . . . ?
B2 B4 B8 B1 -37.7(2) . . . . ?
B2 B4 B8 B7 -138.0(2) . . . . ?
B2 B4 B8 C60 -99.8(2) . . . . ?
B2 B5 B6 B4 37.8(2) . . . . ?
B2 B5 B6 B7 0.7(3) . . . . ?
B2 B5 B6 B9 -100.6(2) . . . . ?
B2 B5 B6 B10 -62.7(3) . . . . ?
B2 B5 B9 B3 -37.2(2) . . . . ?
B2 B5 B9 B6 100.8(3) . . . . ?
B2 B5 B9 B10 63.0(3) . . . . ?
B2 B5 B9 C8 0.6(3) . . . . ?
B2 B8 C60 B1 38.6(2) . . . . ?
B2 B8 C60 B7 -101.9(2) . . . . ?
B2 B8 C60 B10 -64.2(3) . . . . ?
B2 B8 C60 C2 147.2(2) . . . . ?
B2 B8 C60 C8 0.9(3) . . . . ?
B3 B1 B2 B4 100.5(2) . . . . ?
B3 B1 B2 B5 37.7(2) . . . . ?
B3 B1 B2 B8 138.5(2) . . . . ?
B3 B1 B8 B2 -37.6(2) . . . . ?
B3 B1 B8 B4 0.4(3) . . . . ?
B3 B1 B8 B7 63.7(3) . . . . ?
B3 B1 B8 C60 98.3(2) . . . . ?
B3 B1 C8 B9 -38.4(2) . . . . ?
B3 B1 C8 B10 -105.5(2) . . . . ?
B3 B1 C8 C9 112.8(2) . . . . ?
B3 B1 C8 C60 -138.1(2) . . . . ?
B3 B1 C60 B7 -64.7(3) . . . . ?
B3 B1 C60 B8 -102.5(2) . . . . ?
B3 B1 C60 B10 3.2(3) . . . . ?
B3 B1 C60 C2 143.9(2) . . . . ?
B3 B1 C60 C8 36.27(18) . . . . ?
B3 B2 B4 B5 -36.9(2) . . . . ?
B3 B2 B4 B6 1.0(3) . . . . ?
B3 B2 B4 B7 64.1(3) . . . . ?
B3 B2 B4 B8 101.5(2) . . . . ?
B3 B2 B5 B4 138.5(2) . . . . ?
B3 B2 B5 B6 100.5(2) . . . . ?
B3 B2 B5 B9 37.3(2) . . . . ?
B3 B2 B8 B1 37.3(2) . . . . ?
B3 B2 B8 B4 -100.1(3) . . . . ?
B3 B2 B8 B7 -62.5(3) . . . . ?
B3 B2 B8 C60 -1.1(3) . . . . ?
B3 B5 B6 B4 101.0(3) . . . . ?
B3 B5 B6 B7 63.8(3) . . . . ?
B3 B5 B6 B9 -37.4(2) . . . . ?
B3 B5 B6 B10 0.5(3) . . . . ?
B3 B5 B9 B6 138.1(2) . . . . ?
B3 B5 B9 B10 100.2(2) . . . . ?
B3 B5 B9 C8 37.8(2) . . . . ?
B3 B9 B10 B6 101.0(3) . . . . ?
B3 B9 B10 B7 63.7(3) . . . . ?
B3 B9 B10 C8 -35.3(2) . . . . ?
B3 B9 B10 C60 2.1(3) . . . . ?
B3 B9 C8 B1 38.1(2) . . . . ?
B3 B9 C8 B10 139.8(2) . . . . ?
B3 B9 C8 C9 -111.5(3) . . . . ?
B3 B9 C8 C60 102.1(2) . . . . ?
B3 C8 C9 C10 47.7(3) . . . . ?
B3 C8 C9 C14 -129.9(3) . . . . ?
B3 C8 C60 B1 -38.56(19) . . . . ?
B3 C8 C60 B7 66.8(2) . . . . ?
B3 C8 C60 B8 -0.3(2) . . . . ?
B3 C8 C60 B10 105.6(2) . . . . ?
B3 C8 C60 C2 -148.4(2) . . . . ?
B4 B2 B3 B1 -100.7(2) . . . . ?
B4 B2 B3 B5 36.8(2) . . . . ?
B4 B2 B3 B9 -0.7(3) . . . . ?
B4 B2 B3 C8 -62.5(3) . . . . ?
B4 B2 B5 B3 -138.5(2) . . . . ?
B4 B2 B5 B6 -38.0(2) . . . . ?
B4 B2 B5 B9 -101.2(2) . . . . ?
B4 B2 B8 B1 137.4(2) . . . . ?
B4 B2 B8 B7 37.6(2) . . . . ?
B4 B2 B8 C60 99.0(2) . . . . ?
B4 B5 B6 B7 -37.1(2) . . . . ?
B4 B5 B6 B9 -138.4(2) . . . . ?
B4 B5 B6 B10 -100.5(2) . . . . ?
B4 B5 B9 B3 -100.7(2) . . . . ?
B4 B5 B9 B6 37.4(2) . . . . ?
B4 B5 B9 B10 -0.4(3) . . . . ?
B4 B5 B9 C8 -62.8(3) . . . . ?
B4 B6 B7 B8 -37.4(2) . . . . ?
B4 B6 B7 B10 -137.6(2) . . . . ?
B4 B6 B7 C60 -99.3(2) . . . . ?
B4 B6 B9 B3 0.4(3) . . . . ?
B4 B6 B9 B5 -37.0(2) . . . . ?
B4 B6 B9 B10 100.4(2) . . . . ?
B4 B6 B9 C8 62.0(3) . . . . ?
B4 B6 B10 B7 37.8(2) . . . . ?
B4 B6 B10 B9 -100.9(2) . . . . ?
B4 B6 B10 C8 -63.1(3) . . . . ?
B4 B6 B10 C60 -0.2(3) . . . . ?
B4 B7 B8 B1 -100.6(2) . . . . ?
B4 B7 B8 B2 -37.7(2) . . . . ?
B4 B7 B8 C60 -135.5(2) . . . . ?
B4 B7 B10 B6 -38.0(2) . . . . ?
B4 B7 B10 B9 -0.7(3) . . . . ?
B4 B7 B10 C8 61.0(2) . . . . ?
B4 B7 B10 C60 98.1(2) . . . . ?
B4 B7 C60 B1 1.7(3) . . . . ?
B4 B7 C60 B8 39.1(2) . . . . ?
B4 B7 C60 B10 -101.5(2) . . . . ?
B4 B7 C60 C2 152.6(2) . . . . ?
B4 B7 C60 C8 -63.7(2) . . . . ?
B4 B8 C60 B1 101.5(2) . . . . ?
B4 B8 C60 B7 -39.1(2) . . . . ?
B4 B8 C60 B10 -1.3(3) . . . . ?
B4 B8 C60 C2 -149.9(2) . . . . ?
B4 B8 C60 C8 63.8(2) . . . . ?
B5 B2 B3 B1 -137.5(2) . . . . ?
B5 B2 B3 B9 -37.6(2) . . . . ?
B5 B2 B3 C8 -99.4(2) . . . . ?
B5 B2 B4 B6 37.8(2) . . . . ?
B5 B2 B4 B7 101.0(3) . . . . ?
B5 B2 B4 B8 138.3(2) . . . . ?
B5 B2 B8 B1 100.4(2) . . . . ?
B5 B2 B8 B4 -37.0(2) . . . . ?
B5 B2 B8 B7 0.6(3) . . . . ?
B5 B2 B8 C60 62.0(3) . . . . ?
B5 B3 B9 B6 -37.5(2) . . . . ?
B5 B3 B9 B10 -100.6(3) . . . . ?
B5 B3 B9 C8 -136.3(2) . . . . ?
B5 B3 C8 B1 -101.2(2) . . . . ?
B5 B3 C8 B9 38.6(2) . . . . ?
B5 B3 C8 B10 0.5(3) . . . . ?
B5 B3 C8 C9 152.0(2) . . . . ?
B5 B3 C8 C60 -63.8(2) . . . . ?
B5 B4 B6 B7 138.3(2) . . . . ?
B5 B4 B6 B9 37.2(2) . . . . ?
B5 B4 B6 B10 100.5(2) . . . . ?
B5 B4 B7 B6 -37.2(2) . . . . ?
B5 B4 B7 B8 101.0(3) . . . . ?
B5 B4 B7 B10 0.4(3) . . . . ?
B5 B4 B7 C60 62.5(3) . . . . ?
B5 B4 B8 B1 -0.2(3) . . . . ?
B5 B4 B8 B2 37.5(2) . . . . ?
B5 B4 B8 B7 -100.6(3) . . . . ?
B5 B4 B8 C60 -62.3(3) . . . . ?
B5 B6 B7 B4 37.0(2) . . . . ?
B5 B6 B7 B8 -0.3(3) . . . . ?
B5 B6 B7 B10 -100.5(2) . . . . ?
B5 B6 B7 C60 -62.2(3) . . . . ?
B5 B6 B9 B3 37.4(2) . . . . ?
B5 B6 B9 B10 137.4(2) . . . . ?
B5 B6 B9 C8 99.0(2) . . . . ?
B5 B6 B10 B7 100.7(2) . . . . ?
B5 B6 B10 B9 -38.0(2) . . . . ?
B5 B6 B10 C8 -0.2(3) . . . . ?
B5 B6 B10 C60 62.8(3) . . . . ?
B5 B9 B10 B6 38.0(2) . . . . ?
B5 B9 B10 B7 0.7(3) . . . . ?
B5 B9 B10 C8 -98.3(2) . . . . ?
B5 B9 B10 C60 -61.0(3) . . . . ?
B5 B9 C8 B1 -0.3(3) . . . . ?
B5 B9 C8 B3 -38.4(2) . . . . ?
B5 B9 C8 B10 101.4(2) . . . . ?
B5 B9 C8 C9 -149.8(2) . . . . ?
B5 B9 C8 C60 63.7(2) . . . . ?
B6 B4 B5 B2 -137.6(2) . . . . ?
B6 B4 B5 B3 -100.6(2) . . . . ?
B6 B4 B5 B9 -37.1(2) . . . . ?
B6 B4 B7 B8 138.3(2) . . . . ?
B6 B4 B7 B10 37.6(2) . . . . ?
B6 B4 B7 C60 99.7(2) . . . . ?
B6 B4 B8 B1 63.2(3) . . . . ?
B6 B4 B8 B2 100.9(3) . . . . ?
B6 B4 B8 B7 -37.2(2) . . . . ?
B6 B4 B8 C60 1.1(3) . . . . ?
B6 B5 B9 B3 -138.1(2) . . . . ?
B6 B5 B9 B10 -37.8(2) . . . . ?
B6 B5 B9 C8 -100.2(2) . . . . ?
B6 B7 B8 B1 -63.0(3) . . . . ?
B6 B7 B8 B2 -0.2(3) . . . . ?
B6 B7 B8 B4 37.5(2) . . . . ?
B6 B7 B8 C60 -98.0(2) . . . . ?
B6 B7 B10 B9 37.3(2) . . . . ?
B6 B7 B10 C8 99.0(2) . . . . ?
B6 B7 B10 C60 136.1(2) . . . . ?
B6 B7 C60 B1 64.7(3) . . . . ?
B6 B7 C60 B8 102.1(2) . . . . ?
B6 B7 C60 B10 -38.5(2) . . . . ?
B6 B7 C60 C2 -144.4(2) . . . . ?
B6 B7 C60 C8 -0.8(3) . . . . ?
B6 B9 B10 B7 -37.3(2) . . . . ?
B6 B9 B10 C8 -136.3(2) . . . . ?
B6 B9 B10 C60 -98.9(2) . . . . ?
B6 B9 C8 B1 -63.2(3) . . . . ?
B6 B9 C8 B3 -101.3(2) . . . . ?
B6 B9 C8 B10 38.5(2) . . . . ?
B6 B9 C8 C9 147.3(2) . . . . ?
B6 B9 C8 C60 0.8(3) . . . . ?
B6 B10 C8 B1 66.9(2) . . . . ?
B6 B10 C8 B3 -0.2(3) . . . . ?
B6 B10 C8 B9 -38.6(2) . . . . ?
B6 B10 C8 C9 -152.3(2) . . . . ?
B6 B10 C8 C60 99.4(2) . . . . ?
B6 B10 C60 B1 -66.4(3) . . . . ?
B6 B10 C60 B7 38.8(2) . . . . ?
B6 B10 C60 B8 0.9(3) . . . . ?
B6 B10 C60 C2 151.6(2) . . . . ?
B6 B10 C60 C8 -99.7(2) . . . . ?
B7 B4 B5 B2 -100.5(2) . . . . ?
B7 B4 B5 B3 -63.5(3) . . . . ?
B7 B4 B5 B6 37.1(2) . . . . ?
B7 B4 B5 B9 0.0(3) . . . . ?
B7 B4 B6 B5 -138.3(2) . . . . ?
B7 B4 B6 B9 -101.1(2) . . . . ?
B7 B4 B6 B10 -37.9(2) . . . . ?
B7 B4 B8 B1 100.4(2) . . . . ?
B7 B4 B8 B2 138.0(2) . . . . ?
B7 B4 B8 C60 38.3(2) . . . . ?
B7 B6 B9 B3 -62.9(3) . . . . ?
B7 B6 B9 B5 -100.3(2) . . . . ?
B7 B6 B9 B10 37.1(2) . . . . ?
B7 B6 B9 C8 -1.3(3) . . . . ?
B7 B6 B10 B9 -138.6(2) . . . . ?
B7 B6 B10 C8 -100.8(2) . . . . ?
B7 B6 B10 C60 -37.92(19) . . . . ?
B7 B8 C60 B1 140.5(2) . . . . ?
B7 B8 C60 B10 37.8(2) . . . . ?
B7 B8 C60 C2 -110.9(3) . . . . ?
B7 B8 C60 C8 102.9(2) . . . . ?
B7 B10 C8 B1 3.7(3) . . . . ?
B7 B10 C8 B3 -63.4(2) . . . . ?
B7 B10 C8 B9 -101.8(2) . . . . ?
B7 B10 C8 C9 144.5(2) . . . . ?
B7 B10 C8 C60 36.24(17) . . . . ?
B7 B10 C60 B1 -105.2(2) . . . . ?
B7 B10 C60 B8 -37.9(2) . . . . ?
B7 B10 C60 C2 112.8(2) . . . . ?
B7 B10 C60 C8 -138.5(2) . . . . ?
B8 B1 B2 B3 -138.5(2) . . . . ?
B8 B1 B2 B4 -38.0(2) . . . . ?
B8 B1 B2 B5 -100.8(2) . . . . ?
B8 B1 B3 B2 37.5(2) . . . . ?
B8 B1 B3 B5 -0.5(3) . . . . ?
B8 B1 B3 B9 -63.9(3) . . . . ?
B8 B1 B3 C8 -99.3(2) . . . . ?
B8 B1 C8 B3 101.8(2) . . . . ?
B8 B1 C8 B9 63.4(3) . . . . ?
B8 B1 C8 B10 -3.7(3) . . . . ?
B8 B1 C8 C9 -145.4(2) . . . . ?
B8 B1 C8 C60 -36.34(18) . . . . ?
B8 B1 C60 B7 37.7(2) . . . . ?
B8 B1 C60 B10 105.7(2) . . . . ?
B8 B1 C60 C2 -113.7(2) . . . . ?
B8 B1 C60 C8 138.7(2) . . . . ?
B8 B2 B3 B1 -37.2(2) . . . . ?
B8 B2 B3 B5 100.3(2) . . . . ?
B8 B2 B3 B9 62.7(3) . . . . ?
B8 B2 B3 C8 0.9(3) . . . . ?
B8 B2 B4 B5 -138.3(2) . . . . ?
B8 B2 B4 B6 -100.5(2) . . . . ?
B8 B2 B4 B7 -37.4(2) . . . . ?
B8 B2 B5 B3 -101.3(2) . . . . ?
B8 B2 B5 B4 37.2(2) . . . . ?
B8 B2 B5 B6 -0.8(3) . . . . ?
B8 B2 B5 B9 -63.9(3) . . . . ?
B8 B4 B5 B2 -37.1(2) . . . . ?
B8 B4 B5 B3 -0.1(3) . . . . ?
B8 B4 B5 B6 100.5(2) . . . . ?
B8 B4 B5 B9 63.4(3) . . . . ?
B8 B4 B6 B5 -101.1(3) . . . . ?
B8 B4 B6 B7 37.2(2) . . . . ?
B8 B4 B6 B9 -63.9(3) . . . . ?
B8 B4 B6 B10 -0.6(3) . . . . ?
B8 B4 B7 B6 -138.3(2) . . . . ?
B8 B4 B7 B10 -100.6(2) . . . . ?
B8 B4 B7 C60 -38.6(2) . . . . ?
B8 B7 B10 B6 -101.2(2) . . . . ?
B8 B7 B10 B9 -64.0(2) . . . . ?
B8 B7 B10 C8 -2.2(3) . . . . ?
B8 B7 B10 C60 34.83(18) . . . . ?
B8 B7 C60 B1 -37.4(2) . . . . ?
B8 B7 C60 B10 -140.6(2) . . . . ?
B8 B7 C60 C2 113.6(2) . . . . ?
B8 B7 C60 C8 -102.8(2) . . . . ?
B9 B3 B5 B2 138.2(2) . . . . ?
B9 B3 B5 B4 101.1(2) . . . . ?
B9 B3 B5 B6 37.3(2) . . . . ?
B9 B3 C8 B1 -139.8(2) . . . . ?
B9 B3 C8 B10 -38.1(2) . . . . ?
B9 B3 C8 C9 113.4(3) . . . . ?
B9 B3 C8 C60 -102.3(2) . . . . ?
B9 B5 B6 B4 138.4(2) . . . . ?
B9 B5 B6 B7 101.3(2) . . . . ?
B9 B5 B6 B10 37.9(2) . . . . ?
B9 B6 B7 B4 100.5(3) . . . . ?
B9 B6 B7 B8 63.2(3) . . . . ?
B9 B6 B7 B10 -37.0(2) . . . . ?
B9 B6 B7 C60 1.3(3) . . . . ?
B9 B6 B10 B7 138.6(2) . . . . ?
B9 B6 B10 C8 37.79(19) . . . . ?
B9 B6 B10 C60 100.7(2) . . . . ?
B9 B10 C8 B1 105.5(2) . . . . ?
B9 B10 C8 B3 38.4(2) . . . . ?
B9 B10 C8 C9 -113.7(2) . . . . ?
B9 B10 C8 C60 138.0(2) . . . . ?
B9 B10 C60 B1 -3.3(3) . . . . ?
B9 B10 C60 B7 101.9(2) . . . . ?
B9 B10 C60 B8 64.0(3) . . . . ?
B9 B10 C60 C2 -145.3(2) . . . . ?
B9 B10 C60 C8 -36.57(19) . . . . ?
B9 C8 C9 C10 123.5(2) . . . . ?
B9 C8 C9 C14 -54.1(3) . . . . ?
B9 C8 C60 B1 -105.4(2) . . . . ?
B9 C8 C60 B7 0.0(3) . . . . ?
B9 C8 C60 B8 -67.2(2) . . . . ?
B9 C8 C60 B10 38.69(19) . . . . ?
B9 C8 C60 C2 144.7(2) . . . . ?
B10 B6 B7 B4 137.6(2) . . . . ?
B10 B6 B7 B8 100.2(2) . . . . ?
B10 B6 B7 C60 38.30(19) . . . . ?
B10 B6 B9 B3 -100.0(2) . . . . ?
B10 B6 B9 B5 -137.4(2) . . . . ?
B10 B6 B9 C8 -38.40(19) . . . . ?
B10 B7 B8 B1 0.0(3) . . . . ?
B10 B7 B8 B2 62.9(3) . . . . ?
B10 B7 B8 B4 100.6(2) . . . . ?
B10 B7 B8 C60 -34.94(19) . . . . ?
B10 B7 C60 B1 103.2(2) . . . . ?
B10 B7 C60 B8 140.6(2) . . . . ?
B10 B7 C60 C2 -105.9(2) . . . . ?
B10 B7 C60 C8 37.74(18) . . . . ?
B10 B9 C8 B1 -101.8(2) . . . . ?
B10 B9 C8 B3 -139.8(2) . . . . ?
B10 B9 C8 C9 108.7(2) . . . . ?
B10 B9 C8 C60 -37.68(19) . . . . ?
B10 C8 C9 C10 -162.7(2) . . . . ?
B10 C8 C9 C14 19.7(3) . . . . ?
B10 C8 C60 B1 -144.1(2) . . . . ?
B10 C8 C60 B7 -38.74(19) . . . . ?
B10 C8 C60 B8 -105.9(2) . . . . ?
B10 C8 C60 C2 106.0(2) . . . . ?
Br02 C19 C20 C15 178.7(2) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C2 C7 C6 2.0(5) . . . . ?
C3 C2 C60 B1 -173.4(2) . . . . ?
C3 C2 C60 B7 37.6(3) . . . . ?
C3 C2 C60 B8 113.0(3) . . . . ?
C3 C2 C60 B10 -34.6(3) . . . . ?
C3 C2 C60 C8 -103.2(3) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C2 -1.5(6) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
C7 C2 C60 B1 7.8(4) . . . . ?
C7 C2 C60 B7 -141.2(3) . . . . ?
C7 C2 C60 B8 -65.8(4) . . . . ?
C7 C2 C60 B10 146.5(3) . . . . ?
C7 C2 C60 C8 78.0(3) . . . . ?
C8 B1 B2 B3 -37.28(19) . . . . ?
C8 B1 B2 B4 63.2(3) . . . . ?
C8 B1 B2 B5 0.4(3) . . . . ?
C8 B1 B2 B8 101.2(2) . . . . ?
C8 B1 B3 B2 136.8(2) . . . . ?
C8 B1 B3 B5 98.7(2) . . . . ?
C8 B1 B3 B9 35.3(2) . . . . ?
C8 B1 B8 B2 -99.1(2) . . . . ?
C8 B1 B8 B4 -61.1(3) . . . . ?
C8 B1 B8 B7 2.2(3) . . . . ?
C8 B1 B8 C60 36.80(17) . . . . ?
C8 B1 C60 B7 -101.0(2) . . . . ?
C8 B1 C60 B8 -138.7(2) . . . . ?
C8 B1 C60 B10 -33.06(19) . . . . ?
C8 B1 C60 C2 107.6(2) . . . . ?
C8 B3 B5 B2 100.3(2) . . . . ?
C8 B3 B5 B4 63.2(3) . . . . ?
C8 B3 B5 B6 -0.6(3) . . . . ?
C8 B3 B5 B9 -37.9(2) . . . . ?
C8 B3 B9 B5 136.3(2) . . . . ?
C8 B3 B9 B6 98.7(2) . . . . ?
C8 B3 B9 B10 35.7(2) . . . . ?
C8 B9 B10 B6 136.3(2) . . . . ?
C8 B9 B10 B7 99.0(2) . . . . ?
C8 B9 B10 C60 37.35(19) . . . . ?
C8 B10 C60 B1 33.22(19) . . . . ?
C8 B10 C60 B7 138.5(2) . . . . ?
C8 B10 C60 B8 100.6(2) . . . . ?
C8 B10 C60 C2 -108.7(2) . . . . ?
C8 C9 C10 C11 -179.6(2) . . . . ?
C8 C9 C14 C13 179.1(2) . . . . ?
C9 C8 C60 B1 106.7(2) . . . . ?
C9 C8 C60 B7 -147.9(2) . . . . ?
C9 C8 C60 B8 144.9(2) . . . . ?
C9 C8 C60 B10 -109.2(2) . . . . ?
C9 C8 C60 C2 -3.1(3) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C9 C10 C11 C25 -177.6(2) . . . . ?
C10 C9 C14 C13 1.4(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 C16 -179.9(2) . . . . ?
C10 C11 C25 C15 179.3(2) . . . . ?
C10 C11 C25 C24 59.6(3) . . . . ?
C10 C11 C25 C26 -62.2(3) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C11 C12 C16 C15 1.1(3) . . . . ?
C11 C12 C16 C17 -178.5(3) . . . . ?
C11 C25 C26 C01L -58.5(4) . . . . ?
C11 C25 C26 C27 -42.4(7) . . . . ?
C12 C11 C25 C15 0.5(3) . . . . ?
C12 C11 C25 C24 -119.2(2) . . . . ?
C12 C11 C25 C26 119.0(2) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C12 C16 C17 C18 179.1(3) . . . . ?
C13 C12 C16 C15 -179.0(3) . . . . ?
C13 C12 C16 C17 1.4(5) . . . . ?
C14 C9 C10 C11 -1.9(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C15 C25 C26 C01L 53.8(4) . . . . ?
C15 C25 C26 C27 69.9(7) . . . . ?
C16 C12 C13 C14 179.4(3) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
C16 C15 C25 C11 0.2(3) . . . . ?
C16 C15 C25 C24 119.1(2) . . . . ?
C16 C15 C25 C26 -118.6(2) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 Br02 -179.3(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
C20 C15 C16 C12 -179.8(2) . . . . ?
C20 C15 C16 C17 -0.2(4) . . . . ?
C20 C15 C25 C11 179.1(3) . . . . ?
C20 C15 C25 C24 -61.9(4) . . . . ?
C20 C15 C25 C26 60.4(4) . . . . ?
C21 C22 C23 C24 57.6(4) . . . . ?
C22 C23 C24 C25 -177.4(2) . . . . ?
C23 C24 C25 C11 53.2(3) . . . . ?
C23 C24 C25 C15 -59.7(3) . . . . ?
C23 C24 C25 C26 176.6(2) . . . . ?
C24 C25 C26 C01L 178.2(3) . . . . ?
C24 C25 C26 C27 -165.7(7) . . . . ?
C25 C11 C12 C13 179.1(2) . . . . ?
C25 C11 C12 C16 -1.0(3) . . . . ?
C25 C15 C16 C12 -0.8(3) . . . . ?
C25 C15 C16 C17 178.9(2) . . . . ?
C25 C15 C20 C19 -178.3(3) . . . . ?
C25 C26 C27 C28 149.4(11) . . . . ?
C26 C01L C027 C1 -48.5(8) . . . . ?
C26 C27 C28 C59 70.3(16) . . . . ?
C027 C01L C26 C25 -171.1(4) . . . . ?
C60 B1 B2 B3 -100.1(2) . . . . ?
C60 B1 B2 B4 0.5(3) . . . . ?
C60 B1 B2 B5 -62.4(3) . . . . ?
C60 B1 B2 B8 38.41(19) . . . . ?
C60 B1 B3 B2 99.7(2) . . . . ?
C60 B1 B3 B5 61.7(3) . . . . ?
C60 B1 B3 B9 -1.8(3) . . . . ?
C60 B1 B3 C8 -37.09(19) . . . . ?
C60 B1 B8 B2 -135.9(2) . . . . ?
C60 B1 B8 B4 -97.9(2) . . . . ?
C60 B1 B8 B7 -34.57(18) . . . . ?
C60 B1 C8 B3 138.1(2) . . . . ?
C60 B1 C8 B9 99.7(2) . . . . ?
C60 B1 C8 B10 32.62(18) . . . . ?
C60 B1 C8 C9 -109.1(2) . . . . ?
C60 B7 B8 B1 34.92(19) . . . . ?
C60 B7 B8 B2 97.8(2) . . . . ?
C60 B7 B8 B4 135.5(2) . . . . ?
C60 B7 B10 B6 -136.1(2) . . . . ?
C60 B7 B10 B9 -98.8(2) . . . . ?
C60 B7 B10 C8 -37.04(17) . . . . ?
C60 B10 C8 B1 -32.55(18) . . . . ?
C60 B10 C8 B3 -99.6(2) . . . . ?
C60 B10 C8 B9 -138.0(2) . . . . ?
C60 B10 C8 C9 108.3(2) . . . . ?
C60 C2 C3 C4 -179.6(3) . . . . ?
C60 C2 C7 C6 -179.1(3) . . . . ?
C60 C8 C9 C10 -93.1(3) . . . . ?
C60 C8 C9 C14 89.2(3) . . . . ?
B11 B12 B13 B14 -137.3(2) . . . . ?
B11 B12 B13 B15 -100.3(3) . . . . ?
B11 B12 B13 B19 -36.9(2) . . . . ?
B11 B12 B14 B13 37.6(2) . . . . ?
B11 B12 B14 B15 0.0(3) . . . . ?
B11 B12 B14 B18 -63.8(3) . . . . ?
B11 B12 B14 B20 -100.8(2) . . . . ?
B11 B12 B20 B14 99.9(3) . . . . ?
B11 B12 B20 B17 -0.1(3) . . . . ?
B11 B12 B20 B18 62.9(3) . . . . ?
B11 B12 B20 C37 -35.29(19) . . . . ?
B11 B12 C37 B17 102.4(2) . . . . ?
B11 B12 C37 B20 140.1(2) . . . . ?
B11 B12 C37 C30 37.83(18) . . . . ?
B11 B12 C37 C38 -109.7(2) . . . . ?
B11 B13 B14 B12 -37.9(2) . . . . ?
B11 B13 B14 B15 100.4(3) . . . . ?
B11 B13 B14 B18 62.5(3) . . . . ?
B11 B13 B14 B20 -0.9(3) . . . . ?
B11 B13 B15 B14 -100.4(3) . . . . ?
B11 B13 B15 B16 0.7(4) . . . . ?
B11 B13 B15 B18 -62.7(3) . . . . ?
B11 B13 B15 B19 38.1(2) . . . . ?
B11 B13 B19 B15 -137.2(2) . . . . ?
B11 B13 B19 B16 -100.0(2) . . . . ?
B11 B13 B19 C30 -38.4(2) . . . . ?
B11 B19 C30 B16 -139.5(2) . . . . ?
B11 B19 C30 B17 -101.9(2) . . . . ?
B11 B19 C30 C31 106.9(3) . . . . ?
B11 B19 C30 C37 -36.89(19) . . . . ?
B11 C30 C31 C01G 33.1(9) . . . . ?
B11 C30 C31 C29 -160.1(8) . . . . ?
B11 C30 C31 C32 -148.9(11) . . . . ?
B11 C30 C31 C36 20.9(8) . . . . ?
B11 C30 C37 B12 -38.52(19) . . . . ?
B11 C30 C37 B17 -144.0(2) . . . . ?
B11 C30 C37 B20 -104.9(2) . . . . ?
B11 C30 C37 C38 109.8(2) . . . . ?
B11 C37 C38 C39 177.0(2) . . . . ?
B11 C37 C38 C41 -6.0(3) . . . . ?
B12 B11 B13 B14 38.0(2) . . . . ?
B12 B11 B13 B15 100.8(3) . . . . ?
B12 B11 B13 B19 138.9(2) . . . . ?
B12 B11 B19 B13 -37.5(2) . . . . ?
B12 B11 B19 B15 0.4(3) . . . . ?
B12 B11 B19 B16 63.2(3) . . . . ?
B12 B11 B19 C30 98.7(2) . . . . ?
B12 B11 C30 B16 -63.7(3) . . . . ?
B12 B11 C30 B17 3.7(3) . . . . ?
B12 B11 C30 B19 -102.5(2) . . . . ?
B12 B11 C30 C31 144.9(2) . . . . ?
B12 B11 C30 C37 36.70(18) . . . . ?
B12 B11 C37 B17 -105.3(2) . . . . ?
B12 B11 C37 B20 -37.7(2) . . . . ?
B12 B11 C37 C30 -138.2(2) . . . . ?
B12 B11 C37 C38 112.5(2) . . . . ?
B12 B13 B14 B15 138.3(2) . . . . ?
B12 B13 B14 B18 100.4(3) . . . . ?
B12 B13 B14 B20 37.0(2) . . . . ?
B12 B13 B15 B14 -37.3(2) . . . . ?
B12 B13 B15 B16 63.8(3) . . . . ?
B12 B13 B15 B18 0.4(3) . . . . ?
B12 B13 B15 B19 101.3(2) . . . . ?
B12 B13 B19 B11 36.8(2) . . . . ?
B12 B13 B19 B15 -100.4(3) . . . . ?
B12 B13 B19 B16 -63.2(3) . . . . ?
B12 B13 B19 C30 -1.6(3) . . . . ?
B12 B14 B15 B13 37.4(2) . . . . ?
B12 B14 B15 B16 -63.5(3) . . . . ?
B12 B14 B15 B18 -100.3(3) . . . . ?
B12 B14 B15 B19 0.2(3) . . . . ?
B12 B14 B18 B15 101.6(3) . . . . ?
B12 B14 B18 B16 64.8(3) . . . . ?
B12 B14 B18 B17 1.2(4) . . . . ?
B12 B14 B18 B20 -36.8(2) . . . . ?
B12 B14 B20 B17 101.2(2) . . . . ?
B12 B14 B20 B18 138.5(3) . . . . ?
B12 B14 B20 C37 39.0(2) . . . . ?
B12 B20 C37 B11 37.6(2) . . . . ?
B12 B20 C37 B17 140.4(2) . . . . ?
B12 B20 C37 C30 102.4(2) . . . . ?
B12 B20 C37 C38 -112.5(2) . . . . ?
B12 C37 C38 C39 -109.4(3) . . . . ?
B12 C37 C38 C41 67.6(3) . . . . ?
B13 B11 B12 B14 -37.7(2) . . . . ?
B13 B11 B12 B20 -101.1(2) . . . . ?
B13 B11 B12 C37 -136.2(2) . . . . ?
B13 B11 B19 B15 37.9(2) . . . . ?
B13 B11 B19 B16 100.7(3) . . . . ?
B13 B11 B19 C30 136.2(2) . . . . ?
B13 B11 C30 B16 0.0(3) . . . . ?
B13 B11 C30 B17 67.4(3) . . . . ?
B13 B11 C30 B19 -38.8(2) . . . . ?
B13 B11 C30 C31 -151.4(2) . . . . ?
B13 B11 C30 C37 100.4(2) . . . . ?
B13 B11 C37 B12 39.1(2) . . . . ?
B13 B11 C37 B17 -66.2(3) . . . . ?
B13 B11 C37 B20 1.4(3) . . . . ?
B13 B11 C37 C30 -99.1(2) . . . . ?
B13 B11 C37 C38 151.6(2) . . . . ?
B13 B12 B14 B15 -37.5(2) . . . . ?
B13 B12 B14 B18 -101.3(3) . . . . ?
B13 B12 B14 B20 -138.3(3) . . . . ?
B13 B12 B20 B14 37.2(2) . . . . ?
B13 B12 B20 B17 -62.8(3) . . . . ?
B13 B12 B20 B18 0.2(3) . . . . ?
B13 B12 B20 C37 -98.0(2) . . . . ?
B13 B12 C37 B11 -38.3(2) . . . . ?
B13 B12 C37 B17 64.1(3) . . . . ?
B13 B12 C37 B20 101.8(2) . . . . ?
B13 B12 C37 C30 -0.5(3) . . . . ?
B13 B12 C37 C38 -148.0(2) . . . . ?
B13 B14 B15 B16 -100.9(3) . . . . ?
B13 B14 B15 B18 -137.7(2) . . . . ?
B13 B14 B15 B19 -37.2(2) . . . . ?
B13 B14 B18 B15 38.0(2) . . . . ?
B13 B14 B18 B16 1.2(3) . . . . ?
B13 B14 B18 B17 -62.4(3) . . . . ?
B13 B14 B18 B20 -100.4(3) . . . . ?
B13 B14 B20 B12 -37.3(2) . . . . ?
B13 B14 B20 B17 63.9(3) . . . . ?
B13 B14 B20 B18 101.3(3) . . . . ?
B13 B14 B20 C37 1.7(3) . . . . ?
B13 B15 B16 B17 -63.0(3) . . . . ?
B13 B15 B16 B18 -100.4(3) . . . . ?
B13 B15 B16 B19 37.5(2) . . . . ?
B13 B15 B16 C30 -0.7(3) . . . . ?
B13 B15 B18 B14 -37.7(2) . . . . ?
B13 B15 B18 B16 101.2(3) . . . . ?
B13 B15 B18 B17 63.6(3) . . . . ?
B13 B15 B18 B20 -0.3(4) . . . . ?
B13 B15 B19 B11 -37.6(2) . . . . ?
B13 B15 B19 B16 -138.2(2) . . . . ?
B13 B15 B19 C30 -99.9(2) . . . . ?
B13 B19 C30 B11 38.2(2) . . . . ?
B13 B19 C30 B16 -101.3(3) . . . . ?
B13 B19 C30 B17 -63.7(3) . . . . ?
B13 B19 C30 C31 145.2(2) . . . . ?
B13 B19 C30 C37 1.3(3) . . . . ?
B14 B12 B13 B11 137.3(2) . . . . ?
B14 B12 B13 B15 37.0(2) . . . . ?
B14 B12 B13 B19 100.4(3) . . . . ?
B14 B12 B20 B17 -100.0(3) . . . . ?
B14 B12 B20 B18 -37.0(2) . . . . ?
B14 B12 B20 C37 -135.2(3) . . . . ?
B14 B12 C37 B11 -100.7(3) . . . . ?
B14 B12 C37 B17 1.7(3) . . . . ?
B14 B12 C37 B20 39.5(2) . . . . ?
B14 B12 C37 C30 -62.8(3) . . . . ?
B14 B12 C37 C38 149.6(2) . . . . ?
B14 B13 B15 B16 101.0(3) . . . . ?
B14 B13 B15 B18 37.7(2) . . . . ?
B14 B13 B15 B19 138.5(2) . . . . ?
B14 B13 B19 B11 100.4(2) . . . . ?
B14 B13 B19 B15 -36.9(2) . . . . ?
B14 B13 B19 B16 0.3(3) . . . . ?
B14 B13 B19 C30 61.9(3) . . . . ?
B14 B15 B16 B17 0.6(3) . . . . ?
B14 B15 B16 B18 -36.8(2) . . . . ?
B14 B15 B16 B19 101.1(3) . . . . ?
B14 B15 B16 C30 62.9(3) . . . . ?
B14 B15 B18 B16 138.9(2) . . . . ?
B14 B15 B18 B17 101.3(3) . . . . ?
B14 B15 B18 B20 37.4(2) . . . . ?
B14 B15 B19 B11 -0.4(3) . . . . ?
B14 B15 B19 B13 37.2(2) . . . . ?
B14 B15 B19 B16 -101.0(3) . . . . ?
B14 B15 B19 C30 -62.7(3) . . . . ?
B14 B18 B20 B12 37.2(2) . . . . ?
B14 B18 B20 B17 137.8(3) . . . . ?
B14 B18 B20 C37 99.3(3) . . . . ?
B14 B20 C37 B11 -1.9(3) . . . . ?
B14 B20 C37 B12 -39.5(2) . . . . ?
B14 B20 C37 B17 100.9(3) . . . . ?
B14 B20 C37 C30 62.9(3) . . . . ?
B14 B20 C37 C38 -152.1(2) . . . . ?
B15 B13 B14 B12 -138.3(2) . . . . ?
B15 B13 B14 B18 -38.0(2) . . . . ?
B15 B13 B14 B20 -101.4(3) . . . . ?
B15 B13 B19 B11 137.2(2) . . . . ?
B15 B13 B19 B16 37.2(2) . . . . ?
B15 B13 B19 C30 98.8(2) . . . . ?
B15 B14 B18 B16 -36.8(2) . . . . ?
B15 B14 B18 B17 -100.4(3) . . . . ?
B15 B14 B18 B20 -138.4(3) . . . . ?
B15 B14 B20 B12 -101.1(3) . . . . ?
B15 B14 B20 B17 0.0(3) . . . . ?
B15 B14 B20 B18 37.4(2) . . . . ?
B15 B14 B20 C37 -62.2(3) . . . . ?
B15 B16 B17 B18 -37.6(2) . . . . ?
B15 B16 B17 B20 -0.6(3) . . . . ?
B15 B16 B17 C30 98.0(2) . . . . ?
B15 B16 B17 C37 60.9(3) . . . . ?
B15 B16 B18 B14 36.7(2) . . . . ?
B15 B16 B18 B17 138.0(2) . . . . ?
B15 B16 B18 B20 100.8(3) . . . . ?
B15 B16 B19 B11 -99.7(3) . . . . ?
B15 B16 B19 B13 -37.3(2) . . . . ?
B15 B16 B19 C30 -135.7(2) . . . . ?
B15 B16 C30 B11 0.4(3) . . . . ?
B15 B16 C30 B17 -101.7(3) . . . . ?
B15 B16 C30 B19 39.0(2) . . . . ?
B15 B16 C30 C31 150.1(3) . . . . ?
B15 B16 C30 C37 -64.0(3) . . . . ?
B15 B18 B20 B12 0.1(3) . . . . ?
B15 B18 B20 B14 -37.2(3) . . . . ?
B15 B18 B20 B17 100.6(3) . . . . ?
B15 B18 B20 C37 62.2(3) . . . . ?
B15 B19 C30 B11 100.7(2) . . . . ?
B15 B19 C30 B16 -38.7(2) . . . . ?
B15 B19 C30 B17 -1.2(3) . . . . ?
B15 B19 C30 C31 -152.3(2) . . . . ?
B15 B19 C30 C37 63.9(2) . . . . ?
B16 B15 B18 B14 -138.9(2) . . . . ?
B16 B15 B18 B17 -37.6(2) . . . . ?
B16 B15 B18 B20 -101.5(3) . . . . ?
B16 B15 B19 B11 100.6(2) . . . . ?
B16 B15 B19 B13 138.2(2) . . . . ?
B16 B15 B19 C30 38.2(2) . . . . ?
B16 B17 B18 B14 100.8(3) . . . . ?
B16 B17 B18 B15 37.5(2) . . . . ?
B16 B17 B18 B20 138.8(2) . . . . ?
B16 B17 B20 B12 63.8(3) . . . . ?
B16 B17 B20 B14 0.3(3) . . . . ?
B16 B17 B20 B18 -37.1(2) . . . . ?
B16 B17 B20 C37 98.9(2) . . . . ?
B16 B17 C30 B11 -105.5(2) . . . . ?
B16 B17 C30 B19 -37.8(2) . . . . ?
B16 B17 C30 C31 113.9(2) . . . . ?
B16 B17 C30 C37 -138.4(2) . . . . ?
B16 B17 C37 B11 3.2(3) . . . . ?
B16 B17 C37 B12 -63.9(3) . . . . ?
B16 B17 C37 B20 -101.6(3) . . . . ?
B16 B17 C37 C30 36.3(2) . . . . ?
B16 B17 C37 C38 146.6(2) . . . . ?
B16 B18 B20 B12 -63.5(3) . . . . ?
B16 B18 B20 B14 -100.7(3) . . . . ?
B16 B18 B20 B17 37.1(2) . . . . ?
B16 B18 B20 C37 -1.4(3) . . . . ?
B16 B19 C30 B11 139.5(2) . . . . ?
B16 B19 C30 B17 37.5(2) . . . . ?
B16 B19 C30 C31 -113.6(3) . . . . ?
B16 B19 C30 C37 102.6(2) . . . . ?
B16 C30 C31 C01G -115.2(9) . . . . ?
B16 C30 C31 C29 51.5(8) . . . . ?
B16 C30 C31 C32 62.7(11) . . . . ?
B16 C30 C31 C36 -127.5(8) . . . . ?
B16 C30 C37 B11 105.4(2) . . . . ?
B16 C30 C37 B12 66.9(2) . . . . ?
B16 C30 C37 B17 -38.6(2) . . . . ?
B16 C30 C37 B20 0.5(3) . . . . ?
B16 C30 C37 C38 -144.8(2) . . . . ?
B17 B16 B18 B14 -101.3(2) . . . . ?
B17 B16 B18 B15 -138.0(2) . . . . ?
B17 B16 B18 B20 -37.2(2) . . . . ?
B17 B16 B19 B11 1.1(3) . . . . ?
B17 B16 B19 B13 63.5(3) . . . . ?
B17 B16 B19 B15 100.8(3) . . . . ?
B17 B16 B19 C30 -34.9(2) . . . . ?
B17 B16 C30 B11 102.1(2) . . . . ?
B17 B16 C30 B19 140.7(2) . . . . ?
B17 B16 C30 C31 -108.2(3) . . . . ?
B17 B16 C30 C37 37.69(19) . . . . ?
B17 B18 B20 B12 -100.6(2) . . . . ?
B17 B18 B20 B14 -137.8(3) . . . . ?
B17 B18 B20 C37 -38.4(2) . . . . ?
B17 B20 C37 B11 -102.8(2) . . . . ?
B17 B20 C37 B12 -140.4(2) . . . . ?
B17 B20 C37 C30 -38.00(19) . . . . ?
B17 B20 C37 C38 107.1(2) . . . . ?
B17 C30 C31 C01G 171.0(9) . . . . ?
B17 C30 C31 C29 -22.2(8) . . . . ?
B17 C30 C31 C32 -11.0(11) . . . . ?
B17 C30 C31 C36 158.8(8) . . . . ?
B17 C30 C37 B11 144.0(2) . . . . ?
B17 C30 C37 B12 105.4(2) . . . . ?
B17 C30 C37 B20 39.1(2) . . . . ?
B17 C30 C37 C38 -106.2(2) . . . . ?
B17 C37 C38 C39 37.1(3) . . . . ?
B17 C37 C38 C41 -146.0(2) . . . . ?
B18 B14 B15 B13 137.7(2) . . . . ?
B18 B14 B15 B16 36.8(2) . . . . ?
B18 B14 B15 B19 100.5(3) . . . . ?
B18 B14 B20 B12 -138.5(3) . . . . ?
B18 B14 B20 B17 -37.3(2) . . . . ?
B18 B14 B20 C37 -99.5(3) . . . . ?
B18 B15 B16 B17 37.4(2) . . . . ?
B18 B15 B16 B19 137.9(2) . . . . ?
B18 B15 B16 C30 99.7(2) . . . . ?
B18 B15 B19 B11 63.0(3) . . . . ?
B18 B15 B19 B13 100.6(3) . . . . ?
B18 B15 B19 B16 -37.6(2) . . . . ?
B18 B15 B19 C30 0.6(3) . . . . ?
B18 B16 B17 B20 37.0(2) . . . . ?
B18 B16 B17 C30 135.5(2) . . . . ?
B18 B16 B17 C37 98.5(2) . . . . ?
B18 B16 B19 B11 -62.0(3) . . . . ?
B18 B16 B19 B13 0.4(3) . . . . ?
B18 B16 B19 B15 37.7(2) . . . . ?
B18 B16 B19 C30 -98.0(2) . . . . ?
B18 B16 C30 B11 63.1(3) . . . . ?
B18 B16 C30 B17 -39.0(2) . . . . ?
B18 B16 C30 B19 101.7(3) . . . . ?
B18 B16 C30 C31 -147.2(2) . . . . ?
B18 B16 C30 C37 -1.3(3) . . . . ?
B18 B17 B20 B12 100.9(3) . . . . ?
B18 B17 B20 B14 37.4(2) . . . . ?
B18 B17 B20 C37 136.0(2) . . . . ?
B18 B17 C30 B11 -66.4(2) . . . . ?
B18 B17 C30 B16 39.1(2) . . . . ?
B18 B17 C30 B19 1.3(3) . . . . ?
B18 B17 C30 C31 153.0(2) . . . . ?
B18 B17 C30 C37 -99.3(2) . . . . ?
B18 B17 C37 B11 66.1(3) . . . . ?
B18 B17 C37 B12 -1.0(3) . . . . ?
B18 B17 C37 B20 -38.6(2) . . . . ?
B18 B17 C37 C30 99.2(2) . . . . ?
B18 B17 C37 C38 -150.5(2) . . . . ?
B18 B20 C37 B11 -64.3(3) . . . . ?
B18 B20 C37 B12 -101.8(3) . . . . ?
B18 B20 C37 B17 38.5(2) . . . . ?
B18 B20 C37 C30 0.6(3) . . . . ?
B18 B20 C37 C38 145.6(2) . . . . ?
B19 B11 B12 B13 37.5(2) . . . . ?
B19 B11 B12 B14 -0.3(3) . . . . ?
B19 B11 B12 B20 -63.6(3) . . . . ?
B19 B11 B12 C37 -98.7(2) . . . . ?
B19 B11 B13 B12 -138.9(2) . . . . ?
B19 B11 B13 B14 -100.8(3) . . . . ?
B19 B11 B13 B15 -38.1(2) . . . . ?
B19 B11 C30 B16 38.8(2) . . . . ?
B19 B11 C30 B17 106.2(2) . . . . ?
B19 B11 C30 C31 -112.6(3) . . . . ?
B19 B11 C30 C37 139.2(2) . . . . ?
B19 B11 C37 B12 102.8(2) . . . . ?
B19 B11 C37 B17 -2.5(3) . . . . ?
B19 B11 C37 B20 65.1(3) . . . . ?
B19 B11 C37 C30 -35.46(19) . . . . ?
B19 B11 C37 C38 -144.7(2) . . . . ?
B19 B13 B14 B12 -101.3(2) . . . . ?
B19 B13 B14 B15 37.0(2) . . . . ?
B19 B13 B14 B18 -1.0(3) . . . . ?
B19 B13 B14 B20 -64.3(3) . . . . ?
B19 B13 B15 B14 -138.5(2) . . . . ?
B19 B13 B15 B16 -37.5(2) . . . . ?
B19 B13 B15 B18 -100.9(3) . . . . ?
B19 B15 B16 B17 -100.5(2) . . . . ?
B19 B15 B16 B18 -137.9(2) . . . . ?
B19 B15 B16 C30 -38.1(2) . . . . ?
B19 B15 B18 B14 -101.2(3) . . . . ?
B19 B15 B18 B16 37.7(2) . . . . ?
B19 B15 B18 B17 0.1(3) . . . . ?
B19 B15 B18 B20 -63.8(3) . . . . ?
B19 B16 B17 B18 -101.1(3) . . . . ?
B19 B16 B17 B20 -64.1(3) . . . . ?
B19 B16 B17 C30 34.5(2) . . . . ?
B19 B16 B17 C37 -2.6(3) . . . . ?
B19 B16 B18 B14 -1.0(3) . . . . ?
B19 B16 B18 B15 -37.8(2) . . . . ?
B19 B16 B18 B17 100.2(2) . . . . ?
B19 B16 B18 B20 63.0(3) . . . . ?
B19 B16 C30 B11 -38.6(2) . . . . ?
B19 B16 C30 B17 -140.7(2) . . . . ?
B19 B16 C30 C31 111.1(3) . . . . ?
B19 B16 C30 C37 -103.0(2) . . . . ?
B19 C30 C31 C01G -39.4(9) . . . . ?
B19 C30 C31 C29 127.3(8) . . . . ?
B19 C30 C31 C32 138.5(11) . . . . ?
B19 C30 C31 C36 -51.7(8) . . . . ?
B19 C30 C37 B11 38.0(2) . . . . ?
B19 C30 C37 B12 -0.5(3) . . . . ?
B19 C30 C37 B17 -106.0(2) . . . . ?
B19 C30 C37 B20 -66.9(2) . . . . ?
B19 C30 C37 C38 147.8(2) . . . . ?
B20 B12 B13 B11 100.0(2) . . . . ?
B20 B12 B13 B14 -37.4(2) . . . . ?
B20 B12 B13 B15 -0.4(3) . . . . ?
B20 B12 B13 B19 63.0(3) . . . . ?
B20 B12 B14 B13 138.3(3) . . . . ?
B20 B12 B14 B15 100.8(3) . . . . ?
B20 B12 B14 B18 37.0(2) . . . . ?
B20 B12 C37 B11 -140.1(2) . . . . ?
B20 B12 C37 B17 -37.7(2) . . . . ?
B20 B12 C37 C30 -102.3(2) . . . . ?
B20 B12 C37 C38 110.2(3) . . . . ?
B20 B14 B15 B13 100.5(3) . . . . ?
B20 B14 B15 B16 -0.4(3) . . . . ?
B20 B14 B15 B18 -37.2(2) . . . . ?
B20 B14 B15 B19 63.3(3) . . . . ?
B20 B14 B18 B15 138.4(3) . . . . ?
B20 B14 B18 B16 101.6(3) . . . . ?
B20 B14 B18 B17 38.0(2) . . . . ?
B20 B17 B18 B14 -38.0(3) . . . . ?
B20 B17 B18 B15 -101.3(3) . . . . ?
B20 B17 B18 B16 -138.8(2) . . . . ?
B20 B17 C30 B11 -3.7(3) . . . . ?
B20 B17 C30 B16 101.8(2) . . . . ?
B20 B17 C30 B19 64.0(3) . . . . ?
B20 B17 C30 C31 -144.3(2) . . . . ?
B20 B17 C30 C37 -36.58(18) . . . . ?
B20 B17 C37 B11 104.7(2) . . . . ?
B20 B17 C37 B12 37.6(2) . . . . ?
B20 B17 C37 C30 137.8(2) . . . . ?
B20 B17 C37 C38 -111.8(2) . . . . ?
B20 C37 C38 C39 -35.3(3) . . . . ?
B20 C37 C38 C41 141.7(2) . . . . ?
Br01 C52 C53 C54 -178.46(18) . . . . ?
C01G C31 C32 C022 -3.4(19) . . . . ?
C01W C022 C32 C31 -1(2) . . . . ?
C022 C01W C023 C01G -2.0(19) . . . . ?
C023 C01G C31 C30 -177.1(10) . . . . ?
C023 C01G C31 C32 4.7(18) . . . . ?
C023 C01W C022 C32 3.3(19) . . . . ?
C29 C31 C36 C35 -0.1(15) . . . . ?
C29 C33 C34 C35 0.4(16) . . . . ?
C30 B11 B12 B13 98.9(2) . . . . ?
C30 B11 B12 B14 61.2(3) . . . . ?
C30 B11 B12 B20 -2.1(3) . . . . ?
C30 B11 B12 C37 -37.23(17) . . . . ?
C30 B11 B13 B12 -101.2(2) . . . . ?
C30 B11 B13 B14 -63.2(3) . . . . ?
C30 B11 B13 B15 -0.4(3) . . . . ?
C30 B11 B13 B19 37.6(2) . . . . ?
C30 B11 B19 B13 -136.2(2) . . . . ?
C30 B11 B19 B15 -98.3(2) . . . . ?
C30 B11 B19 B16 -35.6(2) . . . . ?
C30 B11 C37 B12 138.2(2) . . . . ?
C30 B11 C37 B17 32.99(19) . . . . ?
C30 B11 C37 B20 100.5(2) . . . . ?
C30 B11 C37 C38 -109.3(2) . . . . ?
C30 B16 B17 B18 -135.5(2) . . . . ?
C30 B16 B17 B20 -98.5(2) . . . . ?
C30 B16 B17 C37 -37.01(19) . . . . ?
C30 B16 B18 B14 -62.4(3) . . . . ?
C30 B16 B18 B15 -99.1(2) . . . . ?
C30 B16 B18 B17 38.9(2) . . . . ?
C30 B16 B18 B20 1.7(3) . . . . ?
C30 B16 B19 B11 36.0(2) . . . . ?
C30 B16 B19 B13 98.4(2) . . . . ?
C30 B16 B19 B15 135.7(2) . . . . ?
C30 B17 B18 B14 62.5(3) . . . . ?
C30 B17 B18 B15 -0.8(3) . . . . ?
C30 B17 B18 B16 -38.3(2) . . . . ?
C30 B17 B18 B20 100.5(2) . . . . ?
C30 B17 B20 B12 2.3(3) . . . . ?
C30 B17 B20 B14 -61.2(3) . . . . ?
C30 B17 B20 B18 -98.6(2) . . . . ?
C30 B17 B20 C37 37.38(18) . . . . ?
C30 B17 C37 B11 -33.12(19) . . . . ?
C30 B17 C37 B12 -100.2(2) . . . . ?
C30 B17 C37 B20 -137.8(2) . . . . ?
C30 B17 C37 C38 110.3(2) . . . . ?
C30 C31 C32 C022 178.7(9) . . . . ?
C30 C31 C36 C35 178.9(7) . . . . ?
C30 C37 C38 C39 106.2(2) . . . . ?
C30 C37 C38 C41 -76.8(3) . . . . ?
C31 C01G C023 C01W -2.1(19) . . . . ?
C31 C29 C33 C34 0.0(16) . . . . ?
C31 C30 C37 B11 -107.0(2) . . . . ?
C31 C30 C37 B12 -145.5(2) . . . . ?
C31 C30 C37 B17 109.0(2) . . . . ?
C31 C30 C37 B20 148.1(2) . . . . ?
C31 C30 C37 C38 2.8(3) . . . . ?
C33 C29 C31 C30 -179.2(8) . . . . ?
C33 C29 C31 C36 -0.1(16) . . . . ?
C33 C34 C35 C36 -0.7(16) . . . . ?
C34 C35 C36 C31 0.5(16) . . . . ?
C37 B11 B12 B13 136.2(2) . . . . ?
C37 B11 B12 B14 98.5(2) . . . . ?
C37 B11 B12 B20 35.08(19) . . . . ?
C37 B11 B13 B12 -38.27(19) . . . . ?
C37 B11 B13 B14 -0.2(3) . . . . ?
C37 B11 B13 B15 62.5(3) . . . . ?
C37 B11 B13 B19 100.6(2) . . . . ?
C37 B11 B19 B13 -99.9(2) . . . . ?
C37 B11 B19 B15 -62.0(3) . . . . ?
C37 B11 B19 B16 0.8(3) . . . . ?
C37 B11 B19 C30 36.36(19) . . . . ?
C37 B11 C30 B16 -100.4(2) . . . . ?
C37 B11 C30 B17 -33.00(18) . . . . ?
C37 B11 C30 B19 -139.2(2) . . . . ?
C37 B11 C30 C31 108.2(2) . . . . ?
C37 B12 B13 B11 38.25(19) . . . . ?
C37 B12 B13 B14 -99.1(2) . . . . ?
C37 B12 B13 B15 -62.1(3) . . . . ?
C37 B12 B13 B19 1.3(3) . . . . ?
C37 B12 B14 B13 99.6(2) . . . . ?
C37 B12 B14 B15 62.0(3) . . . . ?
C37 B12 B14 B18 -1.8(3) . . . . ?
C37 B12 B14 B20 -38.8(2) . . . . ?
C37 B12 B20 B14 135.2(3) . . . . ?
C37 B12 B20 B17 35.21(19) . . . . ?
C37 B12 B20 B18 98.2(2) . . . . ?
C37 B17 B18 B14 -0.2(3) . . . . ?
C37 B17 B18 B15 -63.4(3) . . . . ?
C37 B17 B18 B16 -100.9(2) . . . . ?
C37 B17 B18 B20 37.8(2) . . . . ?
C37 B17 B20 B12 -35.11(19) . . . . ?
C37 B17 B20 B14 -98.6(2) . . . . ?
C37 B17 B20 B18 -136.0(2) . . . . ?
C37 B17 C30 B11 32.86(18) . . . . ?
C37 B17 C30 B16 138.4(2) . . . . ?
C37 B17 C30 B19 100.5(2) . . . . ?
C37 B17 C30 C31 -107.7(2) . . . . ?
C37 C30 C31 C01G 101.6(9) . . . . ?
C37 C30 C31 C29 -91.6(8) . . . . ?
C37 C30 C31 C32 -80.5(11) . . . . ?
C37 C30 C31 C36 89.3(8) . . . . ?
C37 C38 C39 C40 175.0(2) . . . . ?
C37 C38 C41 C43 -175.9(2) . . . . ?
C38 C39 C40 C42 1.0(3) . . . . ?
C38 C41 C43 C42 0.7(3) . . . . ?
C38 C41 C43 C44 178.7(2) . . . . ?
C39 C38 C41 C43 1.1(3) . . . . ?
C39 C40 C42 C43 0.9(3) . . . . ?
C39 C40 C42 C49 -177.8(2) . . . . ?
C40 C42 C43 C41 -1.7(3) . . . . ?
C40 C42 C43 C44 179.9(2) . . . . ?
C40 C42 C49 C50 179.6(2) . . . . ?
C40 C42 C49 C54 0.8(4) . . . . ?
C41 C38 C39 C40 -2.0(3) . . . . ?
C41 C43 C44 C45 63.5(3) . . . . ?
C41 C43 C44 C50 -177.2(2) . . . . ?
C41 C43 C44 C55 -58.5(3) . . . . ?
C42 C43 C44 C45 -118.4(2) . . . . ?
C42 C43 C44 C50 1.0(2) . . . . ?
C42 C43 C44 C55 119.7(2) . . . . ?
C42 C49 C50 C44 -0.2(3) . . . . ?
C42 C49 C50 C51 -178.7(2) . . . . ?
C42 C49 C54 C53 178.8(2) . . . . ?
C43 C42 C49 C50 0.9(2) . . . . ?
C43 C42 C49 C54 -178.0(2) . . . . ?
C43 C44 C45 C46 60.7(3) . . . . ?
C43 C44 C50 C49 -0.4(2) . . . . ?
C43 C44 C50 C51 177.8(2) . . . . ?
C43 C44 C55 C56 -57.7(3) . . . . ?
C44 C45 C46 C47 -179.8(2) . . . . ?
C44 C50 C51 C52 -178.6(2) . . . . ?
C44 C55 C56 C57 176.0(2) . . . . ?
C45 C44 C50 C49 119.3(2) . . . . ?
C45 C44 C50 C51 -62.4(3) . . . . ?
C45 C44 C55 C56 178.0(2) . . . . ?
C45 C46 C47 C48 -171.2(3) . . . . ?
C49 C42 C43 C41 177.2(2) . . . . ?
C49 C42 C43 C44 -1.2(3) . . . . ?
C49 C50 C51 C52 -0.5(3) . . . . ?
C50 C44 C45 C46 -52.0(3) . . . . ?
C50 C44 C55 C56 54.5(3) . . . . ?
C50 C49 C54 C53 0.1(4) . . . . ?
C50 C51 C52 Br01 178.88(17) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C51 C52 C53 C54 0.2(4) . . . . ?
C52 C53 C54 C49 -0.4(4) . . . . ?
C54 C49 C50 C44 178.7(2) . . . . ?
C54 C49 C50 C51 0.3(3) . . . . ?
C55 C44 C45 C46 -175.4(2) . . . . ?
C55 C44 C50 C49 -119.2(2) . . . . ?
C55 C44 C50 C51 59.1(3) . . . . ?
C55 C56 C57 C58 -64.7(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
