#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:20:10 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302633 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719056.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_7719056
loop_
_publ_author_name
'Němec, Vlastimil'
'Samsonov, Maksim A.'
'Růžičková, Zdeňka'
'Vrána, Jan'
'Růžička, Aleš'
_publ_section_title
;
 The investigation of the steric hindrance of anilines by means of
 reactions with PCl₃ and BCl₃.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11845
_journal_page_last               11856
_journal_paper_doi               10.1039/d5dt01182e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C51 H56 B Cl2 N'
_chemical_formula_weight         764.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.714(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.115(4)
_cell_length_b                   14.884(3)
_cell_length_c                   23.881(5)
_cell_measurement_reflns_used    74729
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     8842(3)
_computing_cell_refinement       'APEX4 v2022.10-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            74729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.575
_diffrn_reflns_theta_min         1.790
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         10991
_refine_ls_number_restraints     503
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0968
_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)+(0.1655P)²+19.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2740
_refine_ls_wR_factor_ref         0.3231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6189
_reflns_number_total             10991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01182e3.cif
_cod_data_source_block           mo_jvr240412Cl1
_cod_depositor_comments
'Adding full bibliography for 7719051--7719060.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719056
_shelx_shelxl_version_number     2019/1
_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   0.955
_shelx_estimated_absorpt_t_max   0.992
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.869
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cl1 Cl 0.63782(5) 0.93016(7) 0.67387(5) 0.0520(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69875(5) 0.76037(9) 0.72189(5) 0.0592(3) Uani 1 1 d . . . . .
N1 N 0.61579(13) 0.7651(2) 0.61997(15) 0.0388(7) Uani 1 1 d . . . . .
H1 H 0.620(2) 0.707(4) 0.619(2) 0.058 Uiso 1 1 d . U . . .
C1 C 0.57214(15) 0.7975(2) 0.57192(17) 0.0368(8) Uani 1 1 d . . . . .
C6 C 0.52350(15) 0.8175(3) 0.58313(17) 0.0389(8) Uani 1 1 d . . . . .
C7 C 0.62945(15) 0.7764(2) 0.50192(16) 0.0343(7) Uani 1 1 d . . . . .
C8 C 0.67353(15) 0.8419(2) 0.53776(16) 0.0345(7) Uani 1 1 d . . . . .
C9 C 0.66496(16) 0.9339(2) 0.52849(17) 0.0386(8) Uani 1 1 d . . . . .
H9 H 0.633780 0.954109 0.498892 0.046 Uiso 1 1 calc R U . . .
C10 C 0.70102(16) 0.9970(3) 0.56160(18) 0.0406(8) Uani 1 1 d . . . . .
H10 H 0.694014 1.059143 0.554019 0.049 Uiso 1 1 calc R U . . .
C11 C 0.74716(16) 0.9707(3) 0.60561(17) 0.0391(8) Uani 1 1 d . . . . .
C12 C 0.75618(16) 0.8791(3) 0.61383(18) 0.0403(8) Uani 1 1 d . . . . .
H12 H 0.788057 0.858942 0.642382 0.048 Uiso 1 1 calc R U . . .
C13 C 0.71992(15) 0.8160(2) 0.58148(16) 0.0364(8) Uani 1 1 d . . . . .
H13 H 0.726938 0.753918 0.589382 0.044 Uiso 1 1 calc R U . . .
C14 C 0.78650(18) 1.0375(3) 0.6450(2) 0.0490(10) Uani 1 1 d . . . . .
C15 C 0.7697(2) 1.1359(3) 0.6306(2) 0.0624(12) Uani 1 1 d . . . . .
H15A H 0.796126 1.175624 0.656987 0.094 Uiso 1 1 calc R U . . .
H15B H 0.734301 1.145921 0.635778 0.094 Uiso 1 1 calc R U . . .
H15C H 0.767830 1.148735 0.589769 0.094 Uiso 1 1 calc R U . . .
C16 C 0.84293(19) 1.0230(3) 0.6390(2) 0.0596(12) Uani 1 1 d . . . . .
H16A H 0.868408 1.064036 0.665504 0.089 Uiso 1 1 calc R U . . .
H16B H 0.842073 1.034984 0.598342 0.089 Uiso 1 1 calc R U . . .
H16C H 0.854244 0.960808 0.649220 0.089 Uiso 1 1 calc R U . . .
C17 C 0.7886(2) 1.0227(3) 0.7090(2) 0.0619(12) Uani 1 1 d . . . . .
H17A H 0.814799 1.064039 0.734383 0.093 Uiso 1 1 calc R U . . .
H17B H 0.799463 0.960586 0.720435 0.093 Uiso 1 1 calc R U . . .
H17C H 0.753061 1.033835 0.713369 0.093 Uiso 1 1 calc R U . . .
C18 C 0.62472(14) 0.7817(2) 0.43560(16) 0.0342(7) Uani 1 1 d . . . . .
C19 C 0.58677(16) 0.7283(3) 0.39494(18) 0.0419(8) Uani 1 1 d . . . . .
H19 H 0.563132 0.691725 0.408435 0.050 Uiso 1 1 calc R U . . .
C20 C 0.58279(16) 0.7273(3) 0.33640(18) 0.0427(9) Uani 1 1 d . . . . .
H20 H 0.555725 0.691410 0.310432 0.051 Uiso 1 1 calc R U . . .
C21 C 0.61762(15) 0.7779(2) 0.31328(17) 0.0381(8) Uani 1 1 d . . . . .
C22 C 0.65622(16) 0.8279(3) 0.35386(17) 0.0400(8) Uani 1 1 d . . . . .
H22 H 0.681193 0.861920 0.340825 0.048 Uiso 1 1 calc R U . . .
C23 C 0.65963(15) 0.8299(2) 0.41310(17) 0.0376(8) Uani 1 1 d . . . . .
H23 H 0.686804 0.865507 0.439144 0.045 Uiso 1 1 calc R U . . .
C24 C 0.61095(18) 0.7772(3) 0.24699(19) 0.0485(9) Uani 1 1 d . . . . .
C25 C 0.5560(7) 0.7936(17) 0.2115(7) 0.070(4) Uani 0.45(2) 1 d . . P A 1
H25A H 0.553034 0.786226 0.169887 0.105 Uiso 0.45(2) 1 calc R U P A 1
H25B H 0.545688 0.854912 0.218431 0.105 Uiso 0.45(2) 1 calc R U P A 1
H25C H 0.532127 0.750670 0.222307 0.105 Uiso 0.45(2) 1 calc R U P A 1
C26 C 0.6511(7) 0.8464(11) 0.2332(9) 0.053(3) Uani 0.45(2) 1 d . . P A 1
H26A H 0.651242 0.838474 0.192497 0.080 Uiso 0.45(2) 1 calc R U P A 1
H26B H 0.687333 0.836037 0.259959 0.080 Uiso 0.45(2) 1 calc R U P A 1
H26C H 0.639646 0.907646 0.238501 0.080 Uiso 0.45(2) 1 calc R U P A 1
C27 C 0.6300(8) 0.6841(8) 0.2322(6) 0.061(4) Uani 0.45(2) 1 d . . P A 1
H27A H 0.621770 0.678204 0.189460 0.092 Uiso 0.45(2) 1 calc R U P A 1
H27B H 0.611425 0.636661 0.246881 0.092 Uiso 0.45(2) 1 calc R U P A 1
H27C H 0.668875 0.678426 0.250774 0.092 Uiso 0.45(2) 1 calc R U P A 1
C35 C 0.7048(8) 0.4003(12) 0.6380(6) 0.082(4) Uani 0.607(15) 1 d . . P B 1
H35A H 0.675402 0.422463 0.651732 0.123 Uiso 0.607(15) 1 calc R U P B 1
H35B H 0.735818 0.440517 0.651753 0.123 Uiso 0.607(15) 1 calc R U P B 1
H35C H 0.715011 0.339733 0.653520 0.123 Uiso 0.607(15) 1 calc R U P B 1
C36 C 0.7404(5) 0.3704(6) 0.5528(6) 0.075(3) Uani 0.607(15) 1 d . . P B 1
H36A H 0.733669 0.371830 0.510161 0.113 Uiso 0.607(15) 1 calc R U P B 1
H36B H 0.751679 0.309902 0.567624 0.113 Uiso 0.607(15) 1 calc R U P B 1
H36C H 0.768829 0.413496 0.571610 0.113 Uiso 0.607(15) 1 calc R U P B 1
C37 C 0.6460(5) 0.3322(7) 0.5457(8) 0.091(4) Uani 0.607(15) 1 d . . P B 1
H37A H 0.659658 0.273120 0.561506 0.110 Uiso 0.607(15) 1 calc R U P B 1
H37B H 0.614074 0.346882 0.557406 0.110 Uiso 0.607(15) 1 calc R U P B 1
H37C H 0.636353 0.330956 0.502741 0.110 Uiso 0.607(15) 1 calc R U P B 1
C25A C 0.5615(6) 0.8393(12) 0.2164(7) 0.071(4) Uani 0.55(2) 1 d . . P A 2
H25D H 0.553036 0.834553 0.173636 0.106 Uiso 0.55(2) 1 calc R U P A 2
H25E H 0.570326 0.901744 0.228509 0.106 Uiso 0.55(2) 1 calc R U P A 2
H25F H 0.530276 0.820192 0.228100 0.106 Uiso 0.55(2) 1 calc R U P A 2
C26A C 0.6589(7) 0.8108(15) 0.2322(8) 0.073(4) Uani 0.55(2) 1 d . . P A 2
H26D H 0.650157 0.817136 0.189452 0.110 Uiso 0.55(2) 1 calc R U P A 2
H26E H 0.688601 0.768116 0.246444 0.110 Uiso 0.55(2) 1 calc R U P A 2
H26F H 0.669553 0.869347 0.250894 0.110 Uiso 0.55(2) 1 calc R U P A 2
C27A C 0.5935(9) 0.6823(9) 0.2208(5) 0.079(4) Uani 0.55(2) 1 d . . P A 2
H27D H 0.589058 0.682872 0.178567 0.118 Uiso 0.55(2) 1 calc R U P A 2
H27E H 0.559298 0.665884 0.227126 0.118 Uiso 0.55(2) 1 calc R U P A 2
H27F H 0.621054 0.638217 0.240256 0.118 Uiso 0.55(2) 1 calc R U P A 2
C35A C 0.7187(11) 0.3969(16) 0.6239(10) 0.074(5) Uani 0.393(15) 1 d . . P B 2
H35D H 0.703605 0.435153 0.648269 0.089 Uiso 0.393(15) 1 calc R U P B 2
H35E H 0.722437 0.335329 0.639198 0.089 Uiso 0.393(15) 1 calc R U P B 2
H35F H 0.754113 0.419840 0.624683 0.089 Uiso 0.393(15) 1 calc R U P B 2
C36A C 0.6984(11) 0.3434(9) 0.5192(9) 0.089(6) Uani 0.393(15) 1 d . . P B 2
H36D H 0.667269 0.344392 0.483725 0.133 Uiso 0.393(15) 1 calc R U P B 2
H36E H 0.706739 0.281147 0.532165 0.133 Uiso 0.393(15) 1 calc R U P B 2
H36F H 0.729446 0.370182 0.510530 0.133 Uiso 0.393(15) 1 calc R U P B 2
C37A C 0.6311(8) 0.3400(10) 0.5721(8) 0.071(4) Uani 0.393(15) 1 d . . P B 2
H37F H 0.605790 0.332572 0.532596 0.107 Uiso 0.393(15) 1 calc R U P B 2
H37D H 0.613689 0.373370 0.596679 0.107 Uiso 0.393(15) 1 calc R U P B 2
H37E H 0.642201 0.280752 0.589535 0.107 Uiso 0.393(15) 1 calc R U P B 2
C28 C 0.64191(15) 0.6764(2) 0.51736(16) 0.0360(8) Uani 1 1 d . . . . .
C29 C 0.68947(16) 0.6386(3) 0.51349(17) 0.0402(8) Uani 1 1 d . . . . .
H29 H 0.713667 0.675071 0.500800 0.048 Uiso 1 1 calc R U . . .
C30 C 0.70257(18) 0.5503(3) 0.52741(19) 0.0454(9) Uani 1 1 d . . . . .
H30 H 0.735442 0.527512 0.523922 0.055 Uiso 1 1 calc R U . . .
C31 C 0.6692(2) 0.4934(3) 0.5464(2) 0.0495(10) Uani 1 1 d . . . . .
C32 C 0.6199(2) 0.5286(3) 0.5471(2) 0.0523(10) Uani 1 1 d . . . . .
H32 H 0.595027 0.491087 0.557878 0.063 Uiso 1 1 calc R U . . .
C33 C 0.60657(18) 0.6180(3) 0.53222(19) 0.0447(9) Uani 1 1 d . . . . .
H33 H 0.572344 0.639618 0.532233 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6856(2) 0.3972(3) 0.5679(2) 0.0645(12) Uani 1 1 d . . . . .
C38 C 0.44324(18) 0.9200(3) 0.4371(2) 0.0514(10) Uani 1 1 d . . . . .
H38A H 0.409716 0.886060 0.430005 0.077 Uiso 1 1 calc R U . . .
H38B H 0.452857 0.923832 0.400576 0.077 Uiso 1 1 calc R U . . .
H38C H 0.438347 0.980703 0.450575 0.077 Uiso 1 1 calc R U . . .
C39 C 0.51611(16) 0.7907(3) 0.64242(18) 0.0411(8) Uani 1 1 d . . . . .
H39 H 0.549468 0.809770 0.673652 0.049 Uiso 1 1 calc R U . . .
C40 C 0.46948(17) 0.8393(3) 0.65474(19) 0.0451(9) Uani 1 1 d . . . . .
C41 C 0.42324(19) 0.7983(3) 0.6570(2) 0.0619(13) Uani 1 1 d . . . . .
H41 H 0.419210 0.735243 0.651180 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3816(2) 0.8486(4) 0.6680(3) 0.0745(16) Uani 1 1 d . . . . .
H42 H 0.349745 0.819324 0.669615 0.089 Uiso 1 1 calc R U . . .
C43 C 0.3869(2) 0.9391(4) 0.6761(3) 0.0687(14) Uani 1 1 d . . . . .
H43 H 0.358826 0.972835 0.683741 0.082 Uiso 1 1 calc R U . . .
C44 C 0.4328(2) 0.9819(4) 0.6734(3) 0.0707(15) Uani 1 1 d . . . . .
H44 H 0.436078 1.045238 0.678119 0.085 Uiso 1 1 calc R U . . .
C45 C 0.4740(2) 0.9328(3) 0.6640(2) 0.0597(12) Uani 1 1 d . . . . .
H45 H 0.506151 0.962456 0.663625 0.072 Uiso 1 1 calc R U . . .
C46 C 0.51332(16) 0.6882(3) 0.64572(18) 0.0435(9) Uani 1 1 d . . . . .
C47 C 0.5416(2) 0.6432(3) 0.6964(2) 0.0610(12) Uani 1 1 d . . . . .
H47 H 0.562977 0.675818 0.729440 0.073 Uiso 1 1 calc R U . . .
C48 C 0.5387(3) 0.5498(4) 0.6988(3) 0.0811(17) Uani 1 1 d . . . . .
H48 H 0.558086 0.519215 0.733799 0.097 Uiso 1 1 calc R U . . .
C49 C 0.5084(3) 0.5016(4) 0.6517(3) 0.0787(16) Uani 1 1 d . . . . .
H49 H 0.507009 0.437919 0.653945 0.094 Uiso 1 1 calc R U . . .
C50 C 0.4801(2) 0.5449(4) 0.6013(3) 0.0689(13) Uani 1 1 d . . . . .
H50 H 0.458503 0.511589 0.568720 0.083 Uiso 1 1 calc R U . . .
C51 C 0.4829(2) 0.6376(3) 0.5980(2) 0.0578(11) Uani 1 1 d . . . . .
H51 H 0.463717 0.667211 0.562571 0.069 Uiso 1 1 calc R U . . .
C2 C 0.57730(15) 0.8062(2) 0.51503(16) 0.0359(7) Uani 1 1 d . . . . .
B1 B 0.64778(18) 0.8144(3) 0.6663(2) 0.0412(9) Uani 1 1 d . . . . .
C3 C 0.53442(15) 0.8463(2) 0.47202(18) 0.0384(8) Uani 1 1 d . . . . .
H3 H 0.537459 0.855435 0.433789 0.046 Uiso 1 1 calc R U . . .
C4 C 0.48756(16) 0.8731(3) 0.48350(18) 0.0425(8) Uani 1 1 d . . . . .
C5 C 0.48226(16) 0.8557(3) 0.53879(18) 0.0420(8) Uani 1 1 d . . . . .
H5 H 0.449532 0.870477 0.546203 0.050 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'
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'
N N 0.0061 0.0033 '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
B1 N1 C1 127.3(3) . . ?
C6 C1 C2 121.3(3) . . ?
C6 C1 N1 117.6(3) . . ?
C2 C1 N1 121.1(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C39 121.7(3) . . ?
C1 C6 C39 119.6(3) . . ?
C28 C7 C8 114.0(3) . . ?
C28 C7 C2 111.2(3) . . ?
C8 C7 C2 105.0(3) . . ?
C28 C7 C18 103.8(3) . . ?
C8 C7 C18 110.3(3) . . ?
C2 C7 C18 112.9(3) . . ?
C13 C8 C9 116.8(3) . . ?
C13 C8 C7 124.8(3) . . ?
C9 C8 C7 118.2(3) . . ?
C10 C9 C8 121.6(4) . . ?
C11 C10 C9 121.3(4) . . ?
C12 C11 C10 117.0(4) . . ?
C12 C11 C14 119.9(4) . . ?
C10 C11 C14 123.1(4) . . ?
C11 C12 C13 121.9(4) . . ?
C12 C13 C8 121.4(3) . . ?
C17 C14 C11 109.5(4) . . ?
C17 C14 C15 106.4(4) . . ?
C11 C14 C15 112.9(4) . . ?
C17 C14 C16 109.2(4) . . ?
C11 C14 C16 109.5(3) . . ?
C15 C14 C16 109.2(4) . . ?
C23 C18 C19 115.6(3) . . ?
C23 C18 C7 124.2(3) . . ?
C19 C18 C7 119.8(3) . . ?
C20 C19 C18 122.0(4) . . ?
C19 C20 C21 122.3(4) . . ?
C22 C21 C20 115.5(4) . . ?
C22 C21 C24 123.7(3) . . ?
C20 C21 C24 120.8(4) . . ?
C21 C22 C23 122.1(3) . . ?
C18 C23 C22 122.4(4) . . ?
C25 C24 C21 112.5(8) . . ?
C26A C24 C21 113.7(8) . . ?
C25 C24 C27 110.3(10) . . ?
C21 C24 C27 107.3(6) . . ?
C26A C24 C27A 112.0(9) . . ?
C21 C24 C27A 110.3(5) . . ?
C25 C24 C26 111.8(11) . . ?
C21 C24 C26 109.7(8) . . ?
C27 C24 C26 104.9(8) . . ?
C26A C24 C25A 108.9(10) . . ?
C21 C24 C25A 107.0(6) . . ?
C27A C24 C25A 104.3(9) . . ?
C33 C28 C29 116.0(3) . . ?
C33 C28 C7 123.8(3) . . ?
C29 C28 C7 120.1(3) . . ?
C30 C29 C28 122.2(4) . . ?
C29 C30 C31 121.9(4) . . ?
C30 C31 C32 116.7(4) . . ?
C30 C31 C34 122.5(4) . . ?
C32 C31 C34 120.8(4) . . ?
C33 C32 C31 121.1(4) . . ?
C28 C33 C32 121.9(4) . . ?
C35A C34 C36A 121.8(13) . . ?
C35A C34 C31 111.3(11) . . ?
C37 C34 C31 114.7(6) . . ?
C36A C34 C31 109.7(6) . . ?
C37 C34 C35 112.2(10) . . ?
C31 C34 C35 106.9(7) . . ?
C37 C34 C36 110.3(8) . . ?
C31 C34 C36 109.2(5) . . ?
C35 C34 C36 102.9(8) . . ?
C35A C34 C37A 103.6(13) . . ?
C36A C34 C37A 99.5(11) . . ?
C31 C34 C37A 109.5(7) . . ?
C40 C39 C46 114.3(3) . . ?
C40 C39 C6 112.8(3) . . ?
C46 C39 C6 109.0(3) . . ?
C41 C40 C45 117.9(4) . . ?
C41 C40 C39 124.3(4) . . ?
C45 C40 C39 117.8(4) . . ?
C40 C41 C42 120.7(5) . . ?
C43 C42 C41 120.1(5) . . ?
C42 C43 C44 120.2(5) . . ?
C45 C44 C43 119.9(5) . . ?
C44 C45 C40 121.2(5) . . ?
C47 C46 C51 118.2(4) . . ?
C47 C46 C39 120.4(4) . . ?
C51 C46 C39 121.4(4) . . ?
C46 C47 C48 119.9(5) . . ?
C49 C48 C47 121.0(6) . . ?
C48 C49 C50 120.0(5) . . ?
C49 C50 C51 119.8(5) . . ?
C50 C51 C46 121.2(5) . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 C7 121.9(3) . . ?
C1 C2 C7 121.0(3) . . ?
N1 B1 Cl1 122.0(3) . . ?
N1 B1 Cl2 119.8(3) . . ?
Cl1 B1 Cl2 118.1(3) . . ?
C4 C3 C2 122.1(4) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C38 120.8(4) . . ?
C5 C4 C38 120.5(4) . . ?
C6 C5 C4 121.6(4) . . ?
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
Cl1 B1 1.760(5) . ?
Cl2 B1 1.761(5) . ?
N1 B1 1.378(6) . ?
N1 C1 1.432(5) . ?
C1 C6 1.407(5) . ?
C1 C2 1.411(5) . ?
C6 C5 1.382(6) . ?
C6 C39 1.538(5) . ?
C7 C28 1.544(5) . ?
C7 C8 1.551(5) . ?
C7 C2 1.552(5) . ?
C7 C18 1.553(5) . ?
C8 C13 1.391(5) . ?
C8 C9 1.395(5) . ?
C9 C10 1.393(6) . ?
C10 C11 1.392(6) . ?
C11 C12 1.387(5) . ?
C11 C14 1.530(6) . ?
C12 C13 1.389(5) . ?
C14 C17 1.529(7) . ?
C14 C15 1.537(6) . ?
C14 C16 1.539(6) . ?
C18 C23 1.390(5) . ?
C18 C19 1.404(5) . ?
C19 C20 1.370(6) . ?
C20 C21 1.416(5) . ?
C21 C22 1.384(6) . ?
C21 C24 1.539(6) . ?
C22 C23 1.391(5) . ?
C24 C25 1.448(16) . ?
C24 C26A 1.488(15) . ?
C24 C27 1.549(13) . ?
C24 C27A 1.556(13) . ?
C24 C26 1.574(16) . ?
C24 C25A 1.576(13) . ?
C35 C34 1.595(16) . ?
C36 C34 1.627(11) . ?
C37 C34 1.399(12) . ?
C35A C34 1.35(2) . ?
C36A C34 1.530(16) . ?
C37A C34 1.688(19) . ?
C28 C33 1.390(5) . ?
C28 C29 1.392(5) . ?
C29 C30 1.373(5) . ?
C30 C31 1.387(6) . ?
C31 C32 1.394(6) . ?
C31 C34 1.538(6) . ?
C32 C33 1.393(6) . ?
C38 C4 1.508(6) . ?
C39 C40 1.520(5) . ?
C39 C46 1.531(6) . ?
C40 C41 1.369(6) . ?
C40 C45 1.407(6) . ?
C41 C42 1.409(7) . ?
C42 C43 1.363(8) . ?
C43 C44 1.377(8) . ?
C44 C45 1.375(6) . ?
C46 C47 1.384(6) . ?
C46 C51 1.396(6) . ?
C47 C48 1.394(7) . ?
C48 C49 1.366(9) . ?
C49 C50 1.368(8) . ?
C50 C51 1.384(7) . ?
C2 C3 1.401(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.393(6) . ?
