#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:20:10 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302633 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719058.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_7719058
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_moiety         'C51 H60 B N'
_chemical_formula_sum            'C51 H60 B N'
_chemical_formula_weight         697.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX4 v2021.10-0'
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0477(9)
_cell_length_b                   15.1836(6)
_cell_length_c                   17.3378(9)
_cell_measurement_reflns_used    135171
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1
_cell_volume                     4365.2(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1122
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            117260
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.819
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6856
_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    1.062
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8109
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0524
_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)+(0.0745P)²+1.0827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5804
_reflns_number_total             8109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01182e3.cif
_cod_data_source_block           mo_jvr240229N1
_cod_depositor_comments
'Adding full bibliography for 7719051--7719060.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719058
_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   0.981
_shelx_estimated_absorpt_t_max   0.997
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.920
;
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'
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
C1 C 0.40697(10) 0.73175(10) 0.61517(10) 0.0300(4) Uani 1 1 d . . . . .
C8 C 0.34810(11) 0.78607(11) 0.44690(10) 0.0325(4) Uani 1 1 d . . . . .
C9 C 0.26841(11) 0.80565(11) 0.41280(11) 0.0365(4) Uani 1 1 d . . . . .
H9 H 0.231153 0.759152 0.395666 0.044 Uiso 1 1 calc R U . . .
C10 C 0.24198(12) 0.89272(12) 0.40322(12) 0.0425(5) Uani 1 1 d . . . . .
H10 H 0.186707 0.904075 0.380161 0.051 Uiso 1 1 calc R U . . .
C11 C 0.29396(12) 0.96356(12) 0.42634(12) 0.0419(5) Uani 1 1 d . . . . .
C12 C 0.37435(12) 0.94324(12) 0.45837(11) 0.0403(4) Uani 1 1 d . . . . .
H12 H 0.412113 0.989694 0.473569 0.048 Uiso 1 1 calc R U . . .
C13 C 0.40077(11) 0.85690(11) 0.46867(11) 0.0367(4) Uani 1 1 d . . . . .
H13 H 0.456167 0.845560 0.491137 0.044 Uiso 1 1 calc R U . . .
C14 C 0.26171(14) 1.05837(13) 0.41971(14) 0.0523(5) Uani 1 1 d . . . . .
C15 C 0.21706(19) 1.07693(17) 0.33500(16) 0.0805(9) Uani 1 1 d . . . . .
H15A H 0.195043 1.136804 0.331381 0.121 Uiso 1 1 calc R U . . .
H15B H 0.172915 1.034562 0.318927 0.121 Uiso 1 1 calc R U . . .
H15C H 0.254345 1.071418 0.299926 0.121 Uiso 1 1 calc R U . . .
C2 C 0.43535(10) 0.69544(10) 0.55198(10) 0.0286(4) Uani 1 1 d . . . . .
C16 C 0.20408(18) 1.06758(16) 0.47538(17) 0.0729(7) Uani 1 1 d . . . . .
H16A H 0.181090 1.127032 0.470662 0.109 Uiso 1 1 calc R U . . .
H16B H 0.233791 1.057368 0.530203 0.109 Uiso 1 1 calc R U . . .
H16C H 0.160580 1.024210 0.460824 0.109 Uiso 1 1 calc R U . . .
C17 C 0.32977(17) 1.12577(14) 0.4457(2) 0.0805(9) Uani 1 1 d . . . . .
H17A H 0.306660 1.184961 0.444850 0.121 Uiso 1 1 calc R U . . .
H17B H 0.365960 1.123483 0.409348 0.121 Uiso 1 1 calc R U . . .
H17C H 0.360155 1.111911 0.499600 0.121 Uiso 1 1 calc R U . . .
C18 C 0.31577(10) 0.62053(10) 0.45798(10) 0.0301(4) Uani 1 1 d . . . . .
C19 C 0.30565(11) 0.56930(11) 0.52152(11) 0.0352(4) Uani 1 1 d . . . . .
H19 H 0.338464 0.580344 0.572866 0.042 Uiso 1 1 calc R U . . .
C20 C 0.24881(11) 0.50256(12) 0.51155(11) 0.0385(4) Uani 1 1 d . . . . .
H20 H 0.243081 0.469865 0.556639 0.046 Uiso 1 1 calc R U . . .
C21 C 0.20004(10) 0.48180(11) 0.43820(11) 0.0341(4) Uani 1 1 d . . . . .
C22 C 0.21106(10) 0.53177(11) 0.37424(11) 0.0344(4) Uani 1 1 d . . . . .
H22 H 0.179342 0.519235 0.322711 0.041 Uiso 1 1 calc R U . . .
C23 C 0.26721(10) 0.59943(11) 0.38384(10) 0.0326(4) Uani 1 1 d . . . . .
H23 H 0.272729 0.632239 0.338748 0.039 Uiso 1 1 calc R U . . .
C24 C 0.13669(12) 0.40838(12) 0.43012(13) 0.0434(5) Uani 1 1 d . . . . .
C25 C 0.1758(2) 0.32659(19) 0.4714(3) 0.0721(13) Uani 0.746(5) 1 d . . P A 1
H25A H 0.135334 0.279853 0.466940 0.108 Uiso 0.746(5) 1 calc R U P A 1
H25B H 0.198488 0.339656 0.527493 0.108 Uiso 0.746(5) 1 calc R U P A 1
H25C H 0.218922 0.307150 0.446557 0.108 Uiso 0.746(5) 1 calc R U P A 1
C26 C 0.1002(3) 0.3887(3) 0.3444(3) 0.0896(16) Uani 0.746(5) 1 d . . P A 1
H26A H 0.059778 0.342088 0.340646 0.134 Uiso 0.746(5) 1 calc R U P A 1
H26B H 0.142599 0.369244 0.318563 0.134 Uiso 0.746(5) 1 calc R U P A 1
H26C H 0.074566 0.441974 0.318177 0.134 Uiso 0.746(5) 1 calc R U P A 1
C27 C 0.07234(19) 0.4396(2) 0.4711(3) 0.0628(12) Uani 0.746(5) 1 d . . P A 1
H27A H 0.032326 0.392821 0.469288 0.094 Uiso 0.746(5) 1 calc R U P A 1
H27B H 0.045830 0.492027 0.444000 0.094 Uiso 0.746(5) 1 calc R U P A 1
H27C H 0.097225 0.454055 0.526427 0.094 Uiso 0.746(5) 1 calc R U P A 1
C35 C 0.6508(2) 0.5691(4) 0.2734(2) 0.0717(14) Uani 0.637(5) 1 d . . P B 1
H35A H 0.655448 0.522173 0.312993 0.108 Uiso 0.637(5) 1 calc R U P B 1
H35B H 0.671311 0.624351 0.299802 0.108 Uiso 0.637(5) 1 calc R U P B 1
H35C H 0.682431 0.553455 0.234871 0.108 Uiso 0.637(5) 1 calc R U P B 1
C36 C 0.5578(3) 0.6458(3) 0.1652(2) 0.0590(12) Uani 0.637(5) 1 d . . P B 1
H36A H 0.500740 0.652906 0.138967 0.088 Uiso 0.637(5) 1 calc R U P B 1
H36B H 0.587381 0.624250 0.126748 0.088 Uiso 0.637(5) 1 calc R U P B 1
H36C H 0.580113 0.702681 0.186357 0.088 Uiso 0.637(5) 1 calc R U P B 1
C37 C 0.5300(3) 0.4927(3) 0.1949(3) 0.0744(15) Uani 0.637(5) 1 d . . P B 1
H37A H 0.472506 0.500869 0.170593 0.112 Uiso 0.637(5) 1 calc R U P B 1
H37B H 0.536394 0.447286 0.236011 0.112 Uiso 0.637(5) 1 calc R U P B 1
H37C H 0.558062 0.474458 0.154215 0.112 Uiso 0.637(5) 1 calc R U P B 1
C25A C 0.1347(9) 0.3560(9) 0.5077(7) 0.087(4) Uani 0.254(5) 1 d . . P A 2
H25D H 0.089108 0.314898 0.496921 0.131 Uiso 0.254(5) 1 calc R U P A 2
H25E H 0.128505 0.397388 0.549289 0.131 Uiso 0.254(5) 1 calc R U P A 2
H25F H 0.185085 0.323099 0.525338 0.131 Uiso 0.254(5) 1 calc R U P A 2
C26A C 0.1443(7) 0.3383(8) 0.3671(8) 0.073(3) Uani 0.254(5) 1 d . . P A 2
H26D H 0.096168 0.300817 0.355981 0.109 Uiso 0.254(5) 1 calc R U P A 2
H26E H 0.192173 0.301937 0.387276 0.109 Uiso 0.254(5) 1 calc R U P A 2
H26F H 0.149352 0.367811 0.318218 0.109 Uiso 0.254(5) 1 calc R U P A 2
C27A C 0.0485(5) 0.4428(6) 0.4014(8) 0.057(3) Uani 0.254(5) 1 d . . P A 2
H27D H 0.010630 0.394980 0.404101 0.086 Uiso 0.254(5) 1 calc R U P A 2
H27E H 0.039925 0.463574 0.346551 0.086 Uiso 0.254(5) 1 calc R U P A 2
H27F H 0.039569 0.491467 0.435481 0.086 Uiso 0.254(5) 1 calc R U P A 2
C35A C 0.6220(4) 0.4967(5) 0.2586(4) 0.0534(18) Uani 0.363(5) 1 d . . P B 2
H35D H 0.588531 0.445980 0.265175 0.080 Uiso 0.363(5) 1 calc R U P B 2
H35E H 0.660322 0.509105 0.308938 0.080 Uiso 0.363(5) 1 calc R U P B 2
H35F H 0.651568 0.483382 0.217820 0.080 Uiso 0.363(5) 1 calc R U P B 2
C36A C 0.6338(6) 0.6534(6) 0.2242(6) 0.094(3) Uani 0.363(5) 1 d . . P B 2
H36D H 0.607437 0.710071 0.208406 0.140 Uiso 0.363(5) 1 calc R U P B 2
H36E H 0.662133 0.634137 0.183997 0.140 Uiso 0.363(5) 1 calc R U P B 2
H36F H 0.672623 0.659962 0.275317 0.140 Uiso 0.363(5) 1 calc R U P B 2
C37A C 0.5146(6) 0.5637(8) 0.1544(4) 0.096(3) Uani 0.363(5) 1 d . . P B 2
H37D H 0.484662 0.617464 0.134815 0.143 Uiso 0.363(5) 1 calc R U P B 2
H37E H 0.476492 0.516412 0.157995 0.143 Uiso 0.363(5) 1 calc R U P B 2
H37F H 0.547828 0.546274 0.117876 0.143 Uiso 0.363(5) 1 calc R U P B 2
C28 C 0.43181(10) 0.66541(10) 0.40510(10) 0.0304(4) Uani 1 1 d . . . . .
C29 C 0.44979(11) 0.72296(11) 0.34992(11) 0.0373(4) Uani 1 1 d . . . . .
H29 H 0.432473 0.782466 0.349442 0.045 Uiso 1 1 calc R U . . .
C30 C 0.49250(12) 0.69581(12) 0.29530(11) 0.0400(4) Uani 1 1 d . . . . .
H30 H 0.503777 0.737376 0.258363 0.048 Uiso 1 1 calc R U . . .
C31 C 0.51933(11) 0.60987(12) 0.29279(10) 0.0355(4) Uani 1 1 d . . . . .
C32 C 0.50064(11) 0.55186(12) 0.34826(10) 0.0357(4) Uani 1 1 d . . . . .
H32 H 0.518050 0.492375 0.348817 0.043 Uiso 1 1 calc R U . . .
C33 C 0.45769(11) 0.57843(11) 0.40215(10) 0.0334(4) Uani 1 1 d . . . . .
H33 H 0.445300 0.536599 0.438308 0.040 Uiso 1 1 calc R U . . .
C34 C 0.56601(13) 0.58017(13) 0.23235(11) 0.0459(5) Uani 1 1 d . . . . .
C38 C 0.65232(11) 0.64267(14) 0.65910(12) 0.0447(5) Uani 1 1 d . . . . .
H38A H 0.688460 0.684686 0.692779 0.067 Uiso 1 1 calc R U . . .
H38B H 0.668439 0.635736 0.608738 0.067 Uiso 1 1 calc R U . . .
H38C H 0.655570 0.585600 0.686054 0.067 Uiso 1 1 calc R U . . .
C39 C 0.42788(10) 0.79617(11) 0.75309(10) 0.0334(4) Uani 1 1 d . . . . .
H39 H 0.372341 0.773730 0.751334 0.040 Uiso 1 1 calc R U . . .
C40 C 0.41898(11) 0.89460(12) 0.73292(11) 0.0379(4) Uani 1 1 d . . . . .
C41 C 0.46239(14) 0.93700(13) 0.68555(13) 0.0506(5) Uani 1 1 d . . . . .
H41 H 0.499677 0.904537 0.663690 0.061 Uiso 1 1 calc R U . . .
C42 C 0.45202(17) 1.02644(14) 0.66965(14) 0.0639(6) Uani 1 1 d . . . . .
H42 H 0.482427 1.054584 0.637238 0.077 Uiso 1 1 calc R U . . .
C43 C 0.39857(15) 1.07426(15) 0.70015(16) 0.0655(7) Uani 1 1 d . . . . .
H43 H 0.391315 1.135271 0.688517 0.079 Uiso 1 1 calc R U . . .
C44 C 0.35530(15) 1.03379(16) 0.74776(18) 0.0693(7) Uani 1 1 d . . . . .
H44 H 0.318258 1.066937 0.769384 0.083 Uiso 1 1 calc R U . . .
C45 C 0.36562(12) 0.94423(14) 0.76439(15) 0.0545(6) Uani 1 1 d . . . . .
H45 H 0.335747 0.916803 0.797688 0.065 Uiso 1 1 calc R U . . .
C46 C 0.47721(10) 0.77898(11) 0.83643(10) 0.0331(4) Uani 1 1 d . . . . .
C47 C 0.54405(11) 0.82864(12) 0.87115(11) 0.0378(4) Uani 1 1 d . . . . .
H47 H 0.559288 0.876874 0.842914 0.045 Uiso 1 1 calc R U . . .
C48 C 0.58912(11) 0.80914(12) 0.94642(11) 0.0404(4) Uani 1 1 d . . . . .
H48 H 0.634762 0.844105 0.969442 0.048 Uiso 1 1 calc R U . . .
C49 C 0.56817(13) 0.73958(13) 0.98788(12) 0.0460(5) Uani 1 1 d . . . . .
H49 H 0.599716 0.725284 1.039069 0.055 Uiso 1 1 calc R U . . .
C50 C 0.50076(15) 0.69061(15) 0.95439(13) 0.0581(6) Uani 1 1 d . . . . .
H50 H 0.485245 0.643045 0.983213 0.070 Uiso 1 1 calc R U . . .
C51 C 0.45559(13) 0.71000(13) 0.87942(12) 0.0482(5) Uani 1 1 d . . . . .
H51 H 0.409267 0.675710 0.857123 0.058 Uiso 1 1 calc R U . . .
B1 B 0.26470(16) 0.70486(19) 0.65692(16) 0.0565(7) Uani 1 1 d . . . . .
H1A H 0.242043 0.762503 0.691978 0.085 Uiso 1 1 d . U . . .
H1C H 0.212500 0.672600 0.605309 0.085 Uiso 1 1 d . U . . .
H1B H 0.304399 0.650805 0.696900 0.085 Uiso 1 1 d . U . . .
N1 N 0.32300(9) 0.75847(10) 0.60575(9) 0.0345(3) Uani 1 1 d . . . . .
H1D H 0.2941(13) 0.7544(14) 0.5519(14) 0.052 Uiso 1 1 d . U . . .
H1E H 0.3224(13) 0.8179(15) 0.6193(13) 0.052 Uiso 1 1 d . U . . .
C3 C 0.51585(10) 0.66878(10) 0.56850(10) 0.0305(4) Uani 1 1 d . . . . .
H3 H 0.536575 0.644332 0.526857 0.037 Uiso 1 1 calc R U . . .
C4 C 0.56697(10) 0.67650(11) 0.64331(10) 0.0324(4) Uani 1 1 d . . . . .
C5 C 0.53753(10) 0.71612(11) 0.70266(10) 0.0330(4) Uani 1 1 d . . . . .
H5 H 0.572504 0.723745 0.753529 0.040 Uiso 1 1 calc R U . . .
C6 C 0.45834(10) 0.74506(11) 0.69000(10) 0.0301(4) Uani 1 1 d . . . . .
C7 C 0.38192(10) 0.69141(10) 0.46569(10) 0.0293(4) Uani 1 1 d . . . . .
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'
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
C6 C1 C2 121.52(15) . . ?
C6 C1 N1 116.70(15) . . ?
C2 C1 N1 121.78(15) . . ?
C9 C8 C13 117.17(15) . . ?
C9 C8 C7 124.63(15) . . ?
C13 C8 C7 118.14(15) . . ?
C8 C9 C10 120.88(17) . . ?
C11 C10 C9 122.13(18) . . ?
C12 C11 C10 116.53(16) . . ?
C12 C11 C14 122.77(18) . . ?
C10 C11 C14 120.65(18) . . ?
C13 C12 C11 121.55(18) . . ?
C12 C13 C8 121.69(17) . . ?
C15 C14 C17 109.6(2) . . ?
C15 C14 C16 110.0(2) . . ?
C17 C14 C16 107.8(2) . . ?
C15 C14 C11 109.72(18) . . ?
C17 C14 C11 111.72(18) . . ?
C16 C14 C11 107.98(17) . . ?
C3 C2 C1 116.93(15) . . ?
C3 C2 C7 120.83(15) . . ?
C1 C2 C7 122.08(14) . . ?
C19 C18 C23 116.41(16) . . ?
C19 C18 C7 122.97(15) . . ?
C23 C18 C7 120.38(15) . . ?
C20 C19 C18 121.47(17) . . ?
C21 C20 C19 122.32(16) . . ?
C20 C21 C22 116.38(16) . . ?
C20 C21 C24 120.58(16) . . ?
C22 C21 C24 123.03(17) . . ?
C23 C22 C21 121.66(16) . . ?
C22 C23 C18 121.73(16) . . ?
C26 C24 C25 110.0(3) . . ?
C26 C24 C27 110.3(3) . . ?
C25 C24 C27 108.9(3) . . ?
C26 C24 C21 110.8(2) . . ?
C25 C24 C21 109.29(18) . . ?
C27 C24 C21 107.50(17) . . ?
C21 C24 C26A 113.0(4) . . ?
C21 C24 C27A 113.0(3) . . ?
C26A C24 C27A 103.7(6) . . ?
C21 C24 C25A 116.4(4) . . ?
C26A C24 C25A 106.1(7) . . ?
C27A C24 C25A 103.4(7) . . ?
C29 C28 C33 116.73(16) . . ?
C29 C28 C7 123.62(15) . . ?
C33 C28 C7 119.58(14) . . ?
C28 C29 C30 121.45(16) . . ?
C29 C30 C31 122.09(16) . . ?
C30 C31 C32 116.29(16) . . ?
C30 C31 C34 121.92(16) . . ?
C32 C31 C34 121.79(16) . . ?
C33 C32 C31 121.76(16) . . ?
C32 C33 C28 121.66(16) . . ?
C35 C34 C36 110.7(3) . . ?
C37A C34 C31 113.1(3) . . ?
C35 C34 C31 108.3(2) . . ?
C36 C34 C31 111.39(19) . . ?
C35 C34 C37 111.0(3) . . ?
C36 C34 C37 106.6(3) . . ?
C31 C34 C37 108.9(2) . . ?
C37A C34 C35A 108.8(5) . . ?
C31 C34 C35A 114.5(2) . . ?
C37A C34 C36A 108.9(6) . . ?
C31 C34 C36A 110.6(3) . . ?
C35A C34 C36A 100.3(4) . . ?
C46 C39 C6 112.92(14) . . ?
C46 C39 C40 112.86(14) . . ?
C6 C39 C40 111.34(14) . . ?
C41 C40 C45 118.05(19) . . ?
C41 C40 C39 123.34(17) . . ?
C45 C40 C39 118.61(18) . . ?
C40 C41 C42 120.7(2) . . ?
C43 C42 C41 120.6(2) . . ?
C42 C43 C44 119.7(2) . . ?
C43 C44 C45 120.1(2) . . ?
C40 C45 C44 120.8(2) . . ?
C47 C46 C51 118.28(17) . . ?
C47 C46 C39 122.68(16) . . ?
C51 C46 C39 119.03(16) . . ?
C46 C47 C48 121.00(17) . . ?
C49 C48 C47 120.27(18) . . ?
C48 C49 C50 119.20(19) . . ?
C49 C50 C51 120.65(19) . . ?
C50 C51 C46 120.57(19) . . ?
C1 N1 B1 119.28(15) . . ?
C4 C3 C2 122.76(16) . . ?
C5 C4 C3 118.30(15) . . ?
C5 C4 C38 120.99(16) . . ?
C3 C4 C38 120.72(16) . . ?
C4 C5 C6 121.85(16) . . ?
C5 C6 C1 118.47(15) . . ?
C5 C6 C39 121.85(15) . . ?
C1 C6 C39 119.54(15) . . ?
C18 C7 C28 105.61(13) . . ?
C18 C7 C8 113.50(13) . . ?
C28 C7 C8 109.21(13) . . ?
C18 C7 C2 111.25(13) . . ?
C28 C7 C2 111.71(13) . . ?
C8 C7 C2 105.66(13) . . ?
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
C1 C6 1.401(2) . ?
C1 C2 1.409(2) . ?
C1 N1 1.460(2) . ?
C8 C9 1.382(3) . ?
C8 C13 1.396(2) . ?
C8 C7 1.555(2) . ?
C9 C10 1.394(2) . ?
C10 C11 1.392(3) . ?
C11 C12 1.389(3) . ?
C11 C14 1.536(2) . ?
C12 C13 1.384(2) . ?
C14 C15 1.516(3) . ?
C14 C17 1.534(3) . ?
C14 C16 1.535(3) . ?
C2 C3 1.395(2) . ?
C2 C7 1.562(2) . ?
C18 C19 1.392(2) . ?
C18 C23 1.395(2) . ?
C18 C7 1.542(2) . ?
C19 C20 1.385(2) . ?
C20 C21 1.385(3) . ?
C21 C22 1.392(2) . ?
C21 C24 1.536(2) . ?
C22 C23 1.388(2) . ?
C24 C26 1.501(4) . ?
C24 C25 1.509(4) . ?
C24 C27 1.515(4) . ?
C24 C26A 1.552(10) . ?
C24 C27A 1.560(9) . ?
C24 C25A 1.570(11) . ?
C35 C34 1.465(4) . ?
C36 C34 1.514(4) . ?
C37 C34 1.542(4) . ?
C35A C34 1.588(6) . ?
C36A C34 1.634(9) . ?
C37A C34 1.451(8) . ?
C28 C29 1.382(2) . ?
C28 C33 1.397(2) . ?
C28 C7 1.548(2) . ?
C29 C30 1.384(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.395(2) . ?
C31 C34 1.524(3) . ?
C32 C33 1.375(2) . ?
C38 C4 1.507(2) . ?
C39 C46 1.516(2) . ?
C39 C6 1.527(2) . ?
C39 C40 1.534(2) . ?
C40 C41 1.385(3) . ?
C40 C45 1.387(3) . ?
C41 C42 1.389(3) . ?
C42 C43 1.364(4) . ?
C43 C44 1.373(4) . ?
C44 C45 1.393(3) . ?
C46 C47 1.382(3) . ?
C46 C51 1.384(3) . ?
C47 C48 1.384(3) . ?
C48 C49 1.371(3) . ?
C49 C50 1.379(3) . ?
C50 C51 1.380(3) . ?
B1 N1 1.687(3) . ?
C3 C4 1.389(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.388(2) . ?
