#------------------------------------------------------------------------------
#$Date: 2022-03-25 02:01:13 +0200 (Fri, 25 Mar 2022) $
#$Revision: 273955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709845
loop_
_publ_author_name
'Zhao, Fei'
'Zhao, Jingyi'
'Wang, Yu'
'Liu, Hou-Ting'
'Shang, Qinghai'
'Wang, Nan'
'Yin, Xiaodong'
'Zheng, Xiaoyan'
'Chen, Pangkuan'
_publ_section_title
;
 [5]Helicene-Based Chiral Triarylboranes with Large Luminescence
 Dissymmetry Factor Over 10-2 Level: Synthesis and Design Strategy via
 Isomeric Tuning of Steric Substitutions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00677D
_journal_year                    2022
_chemical_formula_sum            'C65 H54 B Cl2 N'
_chemical_formula_weight         930.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc28p9pz
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-14 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.152(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.238(2)
_cell_length_b                   11.9329(10)
_cell_length_c                   18.7679(15)
_cell_measurement_reflns_used    11882
_cell_measurement_temperature    217(2)
_cell_measurement_theta_max      27.582
_cell_measurement_theta_min      2.177
_cell_volume                     5158.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      217(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61141
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.177
_diffrn_source                   MoK\a
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         11882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2224
_refine_ls_R_factor_gt           0.0871
_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)+(0.1677P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.3184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4723
_reflns_number_total             11882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00677d2.cif
_cod_data_source_block           mo_210713_zf_0ma
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5158.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709845
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.13043(18) 0.3635(3) 0.3161(2) 0.0507(11) Uani 1 1 d . . . . .
Cl1 Cl 0.15834(9) 0.91802(16) 0.36370(11) 0.1436(7) Uani 1 1 d . . . . .
Cl2 Cl 0.12638(6) 0.83891(13) 0.21116(8) 0.1122(5) Uani 1 1 d . . . . .
N1 N 0.42865(13) 0.3463(2) 0.15874(18) 0.0603(9) Uani 1 1 d . . . . .
C1 C 0.13717(15) 0.2772(3) 0.38253(19) 0.0486(9) Uani 1 1 d . . . . .
C2 C 0.18741(17) 0.2111(3) 0.4114(2) 0.0549(10) Uani 1 1 d . . . . .
C3 C 0.19361(19) 0.1439(3) 0.4737(2) 0.0628(11) Uani 1 1 d . . . . .
H3 H 0.227696 0.101414 0.492902 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1509(2) 0.1376(3) 0.5085(2) 0.0656(11) Uani 1 1 d . . . . .
C5 C 0.10189(19) 0.1988(3) 0.4792(2) 0.0621(11) Uani 1 1 d . . . . .
H5 H 0.072322 0.193977 0.501712 0.075 Uiso 1 1 calc R U . . .
C6 C 0.09356(16) 0.2685(3) 0.4172(2) 0.0556(10) Uani 1 1 d . . . . .
C7 C 0.07974(15) 0.3587(3) 0.2402(2) 0.0490(9) Uani 1 1 d . . . . .
C8 C 0.04356(18) 0.4515(3) 0.2117(3) 0.0632(11) Uani 1 1 d . . . . .
C9 C 0.00145(19) 0.4440(4) 0.1414(3) 0.0769(13) Uani 1 1 d . . . . .
H9 H -0.022130 0.506746 0.123032 0.092 Uiso 1 1 calc R U . . .
C10 C -0.00710(19) 0.3489(5) 0.0977(3) 0.0752(13) Uani 1 1 d . . . . .
C11 C 0.02675(18) 0.2585(4) 0.1266(2) 0.0668(11) Uani 1 1 d . . . . .
H11 H 0.021011 0.191925 0.098431 0.080 Uiso 1 1 calc R U . . .
C12 C 0.06970(16) 0.2608(3) 0.1965(2) 0.0550(10) Uani 1 1 d . . . . .
C13 C 0.17717(15) 0.4585(3) 0.32939(19) 0.0493(9) Uani 1 1 d . . . . .
C14 C 0.18582(15) 0.5208(3) 0.27072(19) 0.0499(9) Uani 1 1 d . . . . .
H14 H 0.162759 0.505438 0.221297 0.060 Uiso 1 1 calc R U . . .
C15 C 0.22696(15) 0.6040(3) 0.2830(2) 0.0490(9) Uani 1 1 d . . . . .
H15 H 0.232215 0.642148 0.241802 0.059 Uiso 1 1 calc R U . . .
C16 C 0.26107(15) 0.6330(3) 0.35522(19) 0.0462(9) Uani 1 1 d . . . . .
C17 C 0.25299(16) 0.5728(3) 0.4141(2) 0.0547(10) Uani 1 1 d . . . . .
H17 H 0.275321 0.590203 0.463551 0.066 Uiso 1 1 calc R U . . .
C18 C 0.21226(16) 0.4869(3) 0.4013(2) 0.0553(10) Uani 1 1 d . . . . .
H18 H 0.208262 0.446677 0.442431 0.066 Uiso 1 1 calc R U . . .
C19 C 0.30439(15) 0.7239(3) 0.36863(19) 0.0463(9) Uani 1 1 d . . . . .
C20 C 0.35584(16) 0.7199(3) 0.4293(2) 0.0582(10) Uani 1 1 d . . . . .
H20 H 0.364249 0.655295 0.459413 0.070 Uiso 1 1 calc R U . . .
C21 C 0.39369(17) 0.8067(4) 0.4455(2) 0.0685(12) Uani 1 1 d . . . . .
H21 H 0.427120 0.802631 0.487521 0.082 Uiso 1 1 calc R U . . .
C22 C 0.38339(17) 0.9033(4) 0.3997(2) 0.0639(11) Uani 1 1 d . . . . .
C23 C 0.4187(2) 1.0017(4) 0.4217(3) 0.0829(14) Uani 1 1 d . . . . .
H23 H 0.452502 0.999131 0.463324 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4036(2) 1.0970(4) 0.3829(3) 0.0880(16) Uani 1 1 d . . . . .
H24 H 0.424844 1.162628 0.400840 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3569(2) 1.1016(3) 0.3163(3) 0.0718(13) Uani 1 1 d . . . . .
C26 C 0.3397(3) 1.2060(4) 0.2803(4) 0.0949(18) Uani 1 1 d . . . . .
H26 H 0.361689 1.270491 0.299003 0.114 Uiso 1 1 calc R U . . .
C27 C 0.2920(3) 1.2139(4) 0.2193(4) 0.0964(18) Uani 1 1 d . . . . .
H27 H 0.278173 1.284905 0.200309 0.116 Uiso 1 1 calc R U . . .
C28 C 0.2624(2) 1.1155(3) 0.1833(3) 0.0743(13) Uani 1 1 d . . . . .
C29 C 0.2131(3) 1.1233(4) 0.1185(3) 0.0852(16) Uani 1 1 d . . . . .
H29 H 0.197907 1.194428 0.101584 0.102 Uiso 1 1 calc R U . . .
C30 C 0.1880(2) 1.0339(4) 0.0813(3) 0.0770(14) Uani 1 1 d . . . . .
H30 H 0.152403 1.040629 0.042843 0.092 Uiso 1 1 calc R U . . .
C31 C 0.21472(18) 0.9270(3) 0.0993(2) 0.0594(10) Uani 1 1 d . . . . .
C32 C 0.19584(17) 0.8349(4) 0.0517(2) 0.0672(12) Uani 1 1 d . . . . .
H32 H 0.161260 0.841221 0.011441 0.081 Uiso 1 1 calc R U . . .
C33 C 0.22597(17) 0.7361(3) 0.0616(2) 0.0597(10) Uani 1 1 d . . . . .
H33 H 0.211828 0.675405 0.029100 0.072 Uiso 1 1 calc R U . . .
C34 C 0.27818(15) 0.7262(3) 0.1207(2) 0.0479(9) Uani 1 1 d . . . . .
C35 C 0.29570(16) 0.8147(3) 0.1694(2) 0.0505(9) Uani 1 1 d . . . . .
H35 H 0.330444 0.807544 0.209283 0.061 Uiso 1 1 calc R U . . .
C36 C 0.26435(16) 0.9157(3) 0.1628(2) 0.0507(9) Uani 1 1 d . . . . .
C37 C 0.28419(18) 1.0097(3) 0.2124(2) 0.0591(11) Uani 1 1 d . . . . .
C38 C 0.32605(17) 1.0039(3) 0.2868(2) 0.0580(10) Uani 1 1 d . . . . .
C39 C 0.33481(15) 0.9058(3) 0.3341(2) 0.0515(9) Uani 1 1 d . . . . .
C40 C 0.29530(15) 0.8170(3) 0.32321(19) 0.0465(9) Uani 1 1 d . . . . .
H40 H 0.260753 0.821227 0.282778 0.056 Uiso 1 1 calc R U . . .
C41 C 0.31499(15) 0.6238(3) 0.1299(2) 0.0488(9) Uani 1 1 d . . . . .
C42 C 0.32218(16) 0.5679(3) 0.0695(2) 0.0561(10) Uani 1 1 d . . . . .
H42 H 0.301721 0.592752 0.020885 0.067 Uiso 1 1 calc R U . . .
C43 C 0.35857(16) 0.4762(3) 0.0777(2) 0.0570(10) Uani 1 1 d . . . . .
H43 H 0.362471 0.440194 0.035003 0.068 Uiso 1 1 calc R U . . .
C44 C 0.38887(16) 0.4375(3) 0.1475(2) 0.0523(9) Uani 1 1 d . . . . .
C45 C 0.38186(16) 0.4921(3) 0.2099(2) 0.0549(10) Uani 1 1 d . . . . .
H45 H 0.401760 0.466501 0.258511 0.066 Uiso 1 1 calc R U . . .
C46 C 0.34558(16) 0.5840(3) 0.2000(2) 0.0535(9) Uani 1 1 d . . . . .
H46 H 0.341630 0.620585 0.242489 0.064 Uiso 1 1 calc R U . . .
C47 C 0.47746(16) 0.3441(3) 0.2244(2) 0.0537(10) Uani 1 1 d . . . . .
C48 C 0.51387(19) 0.4340(4) 0.2444(3) 0.0748(12) Uani 1 1 d . . . . .
H48 H 0.507661 0.497929 0.213608 0.090 Uiso 1 1 calc R U . . .
C49 C 0.5609(2) 0.4305(4) 0.3116(3) 0.0856(14) Uani 1 1 d . . . . .
H49 H 0.585617 0.492702 0.326683 0.103 Uiso 1 1 calc R U . . .
C50 C 0.5700(2) 0.3357(5) 0.3543(3) 0.0792(13) Uani 1 1 d . . . . .
H50 H 0.601157 0.332799 0.399186 0.095 Uiso 1 1 calc R U . . .
C51 C 0.5347(2) 0.2453(4) 0.3327(3) 0.0815(13) Uani 1 1 d . . . . .
H51 H 0.542166 0.179534 0.361652 0.098 Uiso 1 1 calc R U . . .
C52 C 0.48818(19) 0.2500(3) 0.2689(3) 0.0684(11) Uani 1 1 d . . . . .
H52 H 0.463182 0.187976 0.255146 0.082 Uiso 1 1 calc R U . . .
C53 C 0.42301(18) 0.2639(3) 0.1031(2) 0.0589(10) Uani 1 1 d . . . . .
C54 C 0.3698(2) 0.2171(4) 0.0658(3) 0.0798(13) Uani 1 1 d . . . . .
H54 H 0.336463 0.239984 0.077275 0.096 Uiso 1 1 calc R U . . .
C55 C 0.3658(3) 0.1366(4) 0.0115(3) 0.1060(19) Uani 1 1 d . . . . .
H55 H 0.329405 0.105434 -0.014283 0.127 Uiso 1 1 calc R U . . .
C56 C 0.4140(3) 0.1018(4) -0.0050(3) 0.1053(19) Uani 1 1 d . . . . .
H56 H 0.410819 0.047814 -0.042560 0.126 Uiso 1 1 calc R U . . .
C57 C 0.4658(3) 0.1452(4) 0.0326(3) 0.0979(16) Uani 1 1 d . . . . .
H57 H 0.499156 0.119444 0.022217 0.118 Uiso 1 1 calc R U . . .
C58 C 0.4712(2) 0.2273(3) 0.0865(3) 0.0747(12) Uani 1 1 d . . . . .
H58 H 0.507851 0.257902 0.111601 0.090 Uiso 1 1 calc R U . . .
C59 C 0.1240(4) 0.8204(5) 0.3094(6) 0.213(5) Uani 1 1 d . . . . .
H59A H 0.083513 0.820033 0.308985 0.255 Uiso 1 1 calc R U . . .
H59B H 0.141241 0.747935 0.328828 0.255 Uiso 1 1 calc R U . . .
C60 C 0.23511(17) 0.2081(4) 0.3760(3) 0.0762(13) Uani 1 1 d . . . . .
H60A H 0.272444 0.212050 0.414839 0.114 Uiso 1 1 calc R U . . .
H60B H 0.231046 0.271382 0.342333 0.114 Uiso 1 1 calc R U . . .
H60C H 0.232647 0.138917 0.348072 0.114 Uiso 1 1 calc R U . . .
C61 C 0.1605(2) 0.0661(4) 0.5791(2) 0.0921(16) Uani 1 1 d . . . . .
H61A H 0.156071 -0.012495 0.565281 0.138 Uiso 1 1 calc R U . . .
H61B H 0.132101 0.086428 0.603616 0.138 Uiso 1 1 calc R U . . .
H61C H 0.199255 0.079119 0.613018 0.138 Uiso 1 1 calc R U . . .
C62 C 0.03846(19) 0.3358(4) 0.3905(3) 0.0891(15) Uani 1 1 d . . . . .
H62A H 0.011638 0.310757 0.416250 0.134 Uiso 1 1 calc R U . . .
H62B H 0.020967 0.325520 0.336913 0.134 Uiso 1 1 calc R U . . .
H62C H 0.047228 0.414510 0.401175 0.134 Uiso 1 1 calc R U . . .
C63 C 0.0466(2) 0.5585(4) 0.2557(3) 0.0937(16) Uani 1 1 d . . . . .
H63A H 0.012687 0.564060 0.272475 0.140 Uiso 1 1 calc R U . . .
H63B H 0.047697 0.622195 0.224022 0.140 Uiso 1 1 calc R U . . .
H63C H 0.081384 0.558058 0.298824 0.140 Uiso 1 1 calc R U . . .
C64 C -0.0527(2) 0.3442(5) 0.0204(3) 0.1131(19) Uani 1 1 d . . . . .
H64A H -0.052143 0.270635 -0.001421 0.170 Uiso 1 1 calc R U . . .
H64B H -0.044154 0.400742 -0.011770 0.170 Uiso 1 1 calc R U . . .
H64C H -0.090827 0.358075 0.025190 0.170 Uiso 1 1 calc R U . . .
C65 C 0.1048(2) 0.1565(3) 0.2211(2) 0.0772(13) Uani 1 1 d . . . . .
H65A H 0.145346 0.172275 0.227689 0.116 Uiso 1 1 calc R U . . .
H65B H 0.091115 0.098683 0.183403 0.116 Uiso 1 1 calc R U . . .
H65C H 0.100696 0.130909 0.268284 0.116 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 B1 C13 119.7(3) . . ?
C7 B1 C1 123.4(3) . . ?
C13 B1 C1 116.9(3) . . ?
C53 N1 C47 119.5(3) . . ?
C53 N1 C44 121.2(3) . . ?
C47 N1 C44 119.1(3) . . ?
C6 C1 C2 117.7(3) . . ?
C6 C1 B1 120.2(3) . . ?
C2 C1 B1 122.1(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C60 117.5(4) . . ?
C1 C2 C60 122.4(3) . . ?
C4 C3 C2 121.8(4) . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 C61 121.8(4) . . ?
C3 C4 C61 120.2(4) . . ?
C4 C5 C6 122.7(4) . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 C62 118.6(4) . . ?
C1 C6 C62 121.6(3) . . ?
C12 C7 C8 117.2(3) . . ?
C12 C7 B1 120.4(3) . . ?
C8 C7 B1 122.4(3) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 C63 117.9(4) . . ?
C7 C8 C63 122.5(4) . . ?
C10 C9 C8 123.0(4) . . ?
C11 C10 C9 117.1(4) . . ?
C11 C10 C64 121.1(5) . . ?
C9 C10 C64 121.8(5) . . ?
C10 C11 C12 122.5(4) . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 C65 117.3(4) . . ?
C7 C12 C65 122.2(4) . . ?
C18 C13 C14 115.9(3) . . ?
C18 C13 B1 121.5(3) . . ?
C14 C13 B1 122.6(3) . . ?
C15 C14 C13 122.1(3) . . ?
C14 C15 C16 121.5(3) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C19 121.1(3) . . ?
C15 C16 C19 121.6(3) . . ?
C16 C17 C18 120.9(3) . . ?
C17 C18 C13 122.2(3) . . ?
C40 C19 C20 117.4(3) . . ?
C40 C19 C16 121.3(3) . . ?
C20 C19 C16 121.3(3) . . ?
C21 C20 C19 121.7(4) . . ?
C20 C21 C22 120.6(4) . . ?
C21 C22 C39 119.2(4) . . ?
C21 C22 C23 121.1(4) . . ?
C39 C22 C23 119.5(4) . . ?
C24 C23 C22 120.1(5) . . ?
C23 C24 C25 121.7(4) . . ?
C38 C25 C24 120.1(4) . . ?
C38 C25 C26 120.1(5) . . ?
C24 C25 C26 119.7(5) . . ?
C27 C26 C25 120.8(5) . . ?
C26 C27 C28 120.9(5) . . ?
C37 C28 C29 120.3(4) . . ?
C37 C28 C27 118.6(5) . . ?
C29 C28 C27 121.1(5) . . ?
C30 C29 C28 121.9(4) . . ?
C29 C30 C31 120.0(5) . . ?
C32 C31 C36 119.2(3) . . ?
C32 C31 C30 121.2(4) . . ?
C36 C31 C30 119.4(4) . . ?
C33 C32 C31 122.3(4) . . ?
C32 C33 C34 119.4(4) . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 C41 120.2(3) . . ?
C33 C34 C41 121.3(3) . . ?
C34 C35 C36 123.5(3) . . ?
C35 C36 C31 116.8(4) . . ?
C35 C36 C37 123.1(4) . . ?
C31 C36 C37 119.8(3) . . ?
C28 C37 C36 115.9(4) . . ?
C28 C37 C38 118.7(4) . . ?
C36 C37 C38 125.3(3) . . ?
C25 C38 C39 118.3(4) . . ?
C25 C38 C37 117.9(4) . . ?
C39 C38 C37 123.7(3) . . ?
C40 C39 C22 117.2(3) . . ?
C40 C39 C38 124.1(4) . . ?
C22 C39 C38 118.4(3) . . ?
C19 C40 C39 123.4(3) . . ?
C42 C41 C46 116.9(3) . . ?
C42 C41 C34 121.9(3) . . ?
C46 C41 C34 121.2(3) . . ?
C41 C42 C43 122.2(4) . . ?
C44 C43 C42 120.6(3) . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 N1 122.5(3) . . ?
C45 C44 N1 119.0(3) . . ?
C46 C45 C44 119.7(3) . . ?
C41 C46 C45 122.2(3) . . ?
C48 C47 C52 119.5(4) . . ?
C48 C47 N1 121.1(4) . . ?
C52 C47 N1 119.4(4) . . ?
C47 C48 C49 119.6(4) . . ?
C50 C49 C48 119.1(4) . . ?
C51 C50 C49 120.7(4) . . ?
C50 C51 C52 120.1(4) . . ?
C51 C52 C47 120.9(4) . . ?
C58 C53 C54 118.9(4) . . ?
C58 C53 N1 119.9(4) . . ?
C54 C53 N1 121.2(4) . . ?
C53 C54 C55 119.8(5) . . ?
C56 C55 C54 120.7(5) . . ?
C57 C56 C55 119.5(5) . . ?
C56 C57 C58 121.2(5) . . ?
C53 C58 C57 119.9(4) . . ?
Cl1 C59 Cl2 111.8(3) . . ?
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 C7 1.566(6) . ?
B1 C13 1.566(5) . ?
B1 C1 1.586(5) . ?
Cl1 C59 1.599(7) . ?
Cl2 C59 1.875(9) . ?
N1 C53 1.409(5) . ?
N1 C47 1.418(5) . ?
N1 C44 1.425(4) . ?
C1 C6 1.407(5) . ?
C1 C2 1.409(5) . ?
C2 C3 1.388(5) . ?
C2 C60 1.502(5) . ?
C3 C4 1.387(6) . ?
C4 C5 1.357(6) . ?
C4 C61 1.531(5) . ?
C5 C6 1.394(5) . ?
C6 C62 1.504(6) . ?
C7 C12 1.405(5) . ?
C7 C8 1.410(5) . ?
C8 C9 1.397(6) . ?
C8 C63 1.511(6) . ?
C9 C10 1.376(6) . ?
C10 C11 1.362(6) . ?
C10 C64 1.528(6) . ?
C11 C12 1.398(5) . ?
C12 C65 1.498(5) . ?
C13 C18 1.394(5) . ?
C13 C14 1.398(5) . ?
C14 C15 1.374(5) . ?
C15 C16 1.393(5) . ?
C16 C17 1.382(5) . ?
C16 C19 1.475(5) . ?
C17 C18 1.391(5) . ?
C19 C40 1.376(5) . ?
C19 C20 1.403(5) . ?
C20 C21 1.354(5) . ?
C21 C22 1.412(6) . ?
C22 C39 1.415(5) . ?
C22 C23 1.436(6) . ?
C23 C24 1.339(7) . ?
C24 C25 1.403(7) . ?
C25 C38 1.402(5) . ?
C25 C26 1.416(7) . ?
C26 C27 1.353(7) . ?
C27 C28 1.431(7) . ?
C28 C37 1.411(5) . ?
C28 C29 1.418(7) . ?
C29 C30 1.316(6) . ?
C30 C31 1.423(5) . ?
C31 C32 1.400(6) . ?
C31 C36 1.411(5) . ?
C32 C33 1.369(5) . ?
C33 C34 1.404(5) . ?
C34 C35 1.375(5) . ?
C34 C41 1.491(5) . ?
C35 C36 1.409(5) . ?
C36 C37 1.441(5) . ?
C37 C38 1.450(6) . ?
C38 C39 1.444(5) . ?
C39 C40 1.400(5) . ?
C41 C42 1.373(5) . ?
C41 C46 1.378(5) . ?
C42 C43 1.384(5) . ?
C43 C44 1.366(5) . ?
C44 C45 1.397(5) . ?
C45 C46 1.381(5) . ?
C47 C48 1.366(5) . ?
C47 C52 1.374(5) . ?
C48 C49 1.413(6) . ?
C49 C50 1.365(6) . ?
C50 C51 1.359(6) . ?
C51 C52 1.366(6) . ?
C53 C58 1.371(5) . ?
C53 C54 1.378(6) . ?
C54 C55 1.382(6) . ?
C55 C56 1.363(8) . ?
C56 C57 1.339(7) . ?
C57 C58 1.385(6) . ?
