#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:00:29 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/59/7125953.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_7125953
loop_
_publ_author_name
'Frogley, Benjamin J.'
'Hill, Anthony F.'
'Seitz, Antonia'
_publ_section_title
;
 Bi- and poly(carbyne) functionalised polycyclic aromatics.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3265
_journal_page_last               3268
_journal_paper_doi               10.1039/d0cc00786b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C42 H48 B2 N12 O4 W2, 5(C6 H12)'
_chemical_formula_sum            'C72 H108 B2 N12 O4 W2'
_chemical_formula_weight         1595.02
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.336(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2449(8)
_cell_length_b                   18.7892(6)
_cell_length_c                   16.1898(7)
_cell_measurement_reflns_used    4333
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.0200
_cell_measurement_theta_min      3.7170
_cell_volume                     3846.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11888
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.820
_diffrn_reflns_theta_min         3.496
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       needle
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.023
_refine_diff_density_max         2.295
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0485
_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)+(0.0516P)²+6.4772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5572
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00786b2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 7125951--7125959.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125953
_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. 
;
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
W1 W 0.36563(2) 0.30828(2) 0.61671(2) 0.03601(10) Uani 1 1 d . . . . .
N3 N 0.3893(4) 0.2093(2) 0.5504(3) 0.0351(11) Uani 1 1 d . . . . .
N5 N 0.4927(4) 0.2614(3) 0.7238(3) 0.0353(11) Uani 1 1 d . . . . .
N6 N 0.4938(4) 0.1887(3) 0.7408(3) 0.0380(11) Uani 1 1 d . . . . .
N1 N 0.2620(5) 0.2357(3) 0.6721(4) 0.0420(12) Uani 1 1 d . . . . .
N2 N 0.2974(5) 0.1682(3) 0.6981(3) 0.0390(12) Uani 1 1 d . . . . .
N4 N 0.3975(5) 0.1454(3) 0.5921(3) 0.0383(12) Uani 1 1 d . . . . .
O2 O 0.1726(5) 0.3552(3) 0.4605(4) 0.0649(15) Uani 1 1 d . . . . .
O1 O 0.3216(6) 0.4356(3) 0.7280(4) 0.0662(16) Uani 1 1 d . . . . .
C5 C 0.3930(6) 0.4875(3) 0.4863(4) 0.0430(14) Uani 1 1 d . . . . .
H5 H 0.321127 0.479447 0.476396 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3864(5) 0.1961(3) 0.4682(4) 0.0376(13) Uani 1 1 d . . . . .
C19 C 0.6344(6) 0.2352(4) 0.8346(5) 0.0516(17) Uani 1 1 d . . . . .
H19 H 0.697258 0.240091 0.879114 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2398(6) 0.3364(4) 0.5186(5) 0.0457(15) Uani 1 1 d . . . . .
C18 C 0.5779(6) 0.2887(4) 0.7819(4) 0.0460(15) Uani 1 1 d . . . . .
C14 C 0.3924(6) 0.1230(3) 0.4570(4) 0.0453(15) Uani 1 1 d . . . . .
H14 H 0.392328 0.099493 0.406426 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4665(6) 0.4389(3) 0.5363(4) 0.0411(15) Uani 1 1 d . . . . .
C1 C 0.4315(6) 0.3762(3) 0.5737(4) 0.0396(14) Uani 1 1 d . . . . .
C12 C 0.3792(7) 0.2539(4) 0.4029(4) 0.0525(18) Uani 1 1 d . . . . .
H12A H 0.309648 0.274279 0.386980 0.079 Uiso 1 1 calc R U . . .
H12B H 0.392852 0.234244 0.352531 0.079 Uiso 1 1 calc R U . . .
H12C H 0.430597 0.290050 0.427404 0.079 Uiso 1 1 calc R U . . .
C9 C 0.1444(6) 0.1816(4) 0.7242(5) 0.0544(18) Uani 1 1 d . . . . .
H9 H 0.084534 0.173339 0.741660 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3986(6) 0.0923(3) 0.5356(4) 0.0438(15) Uani 1 1 d . . . . .
C20 C 0.5787(6) 0.1733(4) 0.8077(4) 0.0484(16) Uani 1 1 d . . . . .
C6 C 0.4257(6) 0.5471(3) 0.4516(4) 0.0444(15) Uani 1 1 d . . . . .
H6 H 0.375312 0.578837 0.419367 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4057(8) 0.0157(3) 0.5611(5) 0.060(2) Uani 1 1 d . . . . .
H16A H 0.465967 0.008645 0.610944 0.090 Uiso 1 1 calc R U . . .
H16B H 0.413127 -0.012879 0.514101 0.090 Uiso 1 1 calc R U . . .
H16C H 0.342622 0.002017 0.574669 0.090 Uiso 1 1 calc R U . . .
C8 C 0.1695(6) 0.2434(4) 0.6874(5) 0.0487(16) Uani 1 1 d . . . . .
C10 C 0.2262(6) 0.1354(4) 0.7295(4) 0.0473(16) Uani 1 1 d . . . . .
C21 C 0.6030(8) 0.0986(4) 0.8404(5) 0.066(2) Uani 1 1 d . . . . .
H21A H 0.546238 0.081022 0.860318 0.099 Uiso 1 1 calc R U . . .
H21B H 0.667536 0.098185 0.887385 0.099 Uiso 1 1 calc R U . . .
H21C H 0.610678 0.068784 0.794529 0.099 Uiso 1 1 calc R U . . .
C2 C 0.3356(7) 0.3890(4) 0.6875(5) 0.0489(17) Uani 1 1 d . . . . .
C17 C 0.6025(7) 0.3658(4) 0.7829(5) 0.061(2) Uani 1 1 d . . . . .
H17A H 0.612489 0.379136 0.728652 0.092 Uiso 1 1 calc R U . . .
H17B H 0.665946 0.375579 0.828955 0.092 Uiso 1 1 calc R U . . .
H17C H 0.544972 0.392673 0.791876 0.092 Uiso 1 1 calc R U . . .
C11 C 0.2415(8) 0.0609(4) 0.7643(6) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.237493 0.028234 0.717863 0.098 Uiso 1 1 calc R U . . .
H11B H 0.187304 0.049836 0.790549 0.098 Uiso 1 1 calc R U . . .
H11C H 0.309599 0.057050 0.806764 0.098 Uiso 1 1 calc R U . . .
B1 B 0.4023(7) 0.1417(3) 0.6879(4) 0.0379(15) Uani 1 1 d . . . . .
C7 C 0.1053(7) 0.3108(5) 0.6671(7) 0.068(2) Uani 1 1 d . . . . .
H7A H 0.140571 0.347801 0.705882 0.102 Uiso 1 1 calc R U . . .
H7B H 0.036664 0.302640 0.673864 0.102 Uiso 1 1 calc R U . . .
H7C H 0.097772 0.324870 0.608553 0.102 Uiso 1 1 calc R U . . .
C23 C 0.6868(11) 0.1631(7) 0.5544(8) 0.103(4) Uani 1 1 d . U . . .
H23A H 0.729744 0.161234 0.515187 0.124 Uiso 1 1 calc R U . . .
H23B H 0.615764 0.148129 0.522639 0.124 Uiso 1 1 calc R U . . .
C24 C 0.6839(11) 0.2377(8) 0.5852(10) 0.117(5) Uani 1 1 d . U . . .
H24A H 0.656873 0.269007 0.535876 0.140 Uiso 1 1 calc R U . . .
H24B H 0.636516 0.240460 0.620670 0.140 Uiso 1 1 calc R U . . .
C28 C -0.0754(14) 0.4472(10) 0.5060(15) 0.180(10) Uani 1 1 d . . . . .
H28A H -0.039014 0.402966 0.503021 0.216 Uiso 1 1 calc R U . . .
H28B H -0.143820 0.435595 0.512875 0.216 Uiso 1 1 calc R U . . .
C22 C 0.7316(14) 0.1130(9) 0.6285(10) 0.144(6) Uani 1 1 d . U . . .
H22A H 0.685348 0.111877 0.664998 0.172 Uiso 1 1 calc R U . . .
H22B H 0.734241 0.065339 0.606117 0.172 Uiso 1 1 calc R U . . .
C30 C 0.0109(18) 0.5098(11) 0.4150(12) 0.149(8) Uani 1 1 d . . . . .
H30A H -0.003301 0.539201 0.363471 0.179 Uiso 1 1 calc R U . . .
H30B H 0.051454 0.468831 0.406983 0.179 Uiso 1 1 calc R U . . .
C27 C 0.8398(13) 0.1344(11) 0.6815(11) 0.152(7) Uani 1 1 d . U . . .
H27A H 0.863322 0.103531 0.731560 0.182 Uiso 1 1 calc R U . . .
H27B H 0.888502 0.129078 0.647463 0.182 Uiso 1 1 calc R U . . .
C26 C 0.8404(12) 0.2085(11) 0.7100(11) 0.148(7) Uani 1 1 d . U . . .
H26A H 0.912898 0.222753 0.738199 0.177 Uiso 1 1 calc R U . . .
H26B H 0.802170 0.211430 0.752508 0.177 Uiso 1 1 calc R U . . .
C29 C -0.0907(18) 0.4857(11) 0.4269(12) 0.171(9) Uani 1 1 d . . . . .
H29A H -0.135112 0.526820 0.426714 0.206 Uiso 1 1 calc R U . . .
H29B H -0.127306 0.455517 0.378630 0.206 Uiso 1 1 calc R U . . .
C25 C 0.7907(13) 0.2614(10) 0.6362(13) 0.149(7) Uani 1 1 d . U . . .
H25A H 0.786142 0.308143 0.660355 0.179 Uiso 1 1 calc R U . . .
H25B H 0.835433 0.265221 0.598596 0.179 Uiso 1 1 calc R U . . .
C33 C 0.0214(15) 0.1834(10) 0.4605(14) 0.169(7) Uani 1 1 d . U . . .
H33A H 0.012726 0.203026 0.513404 0.203 Uiso 1 1 calc R U . A 1
H33B H 0.046054 0.221130 0.430504 0.203 Uiso 1 1 calc R U . A 1
C35 C 0.1067(14) 0.0795(12) 0.4143(16) 0.189(8) Uani 1 1 d . U . . .
H35A H 0.152513 0.039054 0.436028 0.227 Uiso 1 1 calc R U . B 1
H35B H 0.138072 0.106469 0.377126 0.227 Uiso 1 1 calc R U . B 1
C34 C 0.106(2) 0.122(2) 0.484(2) 0.151(11) Uani 0.608(19) 1 d . U P C 1
H34A H 0.175629 0.142637 0.507358 0.181 Uiso 0.608(19) 1 calc R U P C 1
H34B H 0.092379 0.092044 0.528061 0.181 Uiso 0.608(19) 1 calc R U P C 1
C32 C -0.0768(13) 0.1579(11) 0.4078(14) 0.158(7) Uani 1 1 d . U . . .
H32A H -0.121532 0.198250 0.383592 0.190 Uiso 1 1 calc R U . C 1
H32B H -0.110953 0.131625 0.443675 0.190 Uiso 1 1 calc R U . C 1
C37 C -0.0686(19) 0.1070(12) 0.3295(18) 0.121(8) Uani 0.608(19) 1 d . U P C 1
H37A H -0.136602 0.085099 0.301876 0.145 Uiso 0.608(19) 1 calc R U P C 1
H37B H -0.048483 0.134874 0.286437 0.145 Uiso 0.608(19) 1 calc R U P C 1
C36 C 0.0086(15) 0.0535(11) 0.3634(15) 0.184(8) Uani 1 1 d . U . . .
H36A H -0.018786 0.021010 0.398116 0.221 Uiso 1 1 calc R U . C 1
H36B H 0.019279 0.026553 0.315616 0.221 Uiso 1 1 calc R U . C 1
C31 C -0.078(3) 0.0811(19) 0.425(3) 0.115(10) Uani 0.392(19) 1 d . U P C 2
H31A H -0.148376 0.060807 0.402927 0.138 Uiso 0.392(19) 1 calc R U P C 2
H31B H -0.049137 0.070151 0.486236 0.138 Uiso 0.392(19) 1 calc R U P C 2
C38 C 0.104(4) 0.168(3) 0.430(4) 0.151(13) Uani 0.392(19) 1 d . U P C 2
H38A H 0.169926 0.183582 0.471102 0.181 Uiso 0.392(19) 1 calc R U P C 2
H38B H 0.095906 0.193098 0.375725 0.181 Uiso 0.392(19) 1 calc R U P C 2
H1 H 0.411(6) 0.088(4) 0.707(5) 0.05(2) Uiso 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 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
C1 W1 C3 83.8(3) . .
C1 W1 C2 83.4(3) . .
C3 W1 C2 89.6(3) . .
C1 W1 N5 104.1(3) . .
C3 W1 N5 171.3(2) . .
C2 W1 N5 95.0(2) . .
C1 W1 N3 104.7(2) . .
C3 W1 N3 92.4(2) . .
C2 W1 N3 171.8(2) . .
N5 W1 N3 81.97(19) . .
C1 W1 N1 170.7(2) . .
C3 W1 N1 90.7(3) . .
C2 W1 N1 89.0(2) . .
N5 W1 N1 82.0(2) . .
N3 W1 N1 83.00(19) . .
C13 N3 N4 107.7(5) . .
C13 N3 W1 131.9(4) . .
N4 N3 W1 120.0(3) . .
C18 N5 N6 106.3(5) . .
C18 N5 W1 133.2(4) . .
N6 N5 W1 120.5(4) . .
C20 N6 N5 109.2(5) . .
C20 N6 B1 131.1(5) . .
N5 N6 B1 119.6(5) . .
C8 N1 N2 107.0(5) . .
C8 N1 W1 134.4(5) . .
N2 N1 W1 118.5(4) . .
C10 N2 N1 108.9(6) . .
C10 N2 B1 130.6(5) . .
N1 N2 B1 120.4(5) . .
C15 N4 N3 109.2(5) . .
C15 N4 B1 130.0(5) . .
N3 N4 B1 120.9(5) . .
C6 C5 C4 121.1(7) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
N3 C13 C14 108.9(5) . .
N3 C13 C12 122.9(6) . .
C14 C13 C12 128.1(6) . .
C20 C19 C18 106.2(7) . .
C20 C19 H19 126.9 . .
C18 C19 H19 126.9 . .
O2 C3 W1 175.2(7) . .
N5 C18 C19 110.0(6) . .
N5 C18 C17 121.2(7) . .
C19 C18 C17 128.7(7) . .
C15 C14 C13 106.4(5) . .
C15 C14 H14 126.8 . .
C13 C14 H14 126.8 . .
C5 C4 C6 117.4(6) . 3_666
C5 C4 C1 120.8(7) . .
C6 C4 C1 121.8(6) 3_666 .
C4 C1 W1 169.2(6) . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C9 C8 105.7(6) . .
C10 C9 H9 127.2 . .
C8 C9 H9 127.2 . .
N4 C15 C14 107.8(5) . .
N4 C15 C16 122.4(6) . .
C14 C15 C16 129.8(6) . .
N6 C20 C19 108.3(6) . .
N6 C20 C21 121.8(7) . .
C19 C20 C21 129.9(7) . .
C5 C6 C4 121.5(7) . 3_666
C5 C6 H6 119.2 . .
C4 C6 H6 119.2 3_666 .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C8 C9 110.0(7) . .
N1 C8 C7 122.9(7) . .
C9 C8 C7 127.2(7) . .
N2 C10 C9 108.4(6) . .
N2 C10 C11 122.5(7) . .
C9 C10 C11 129.1(7) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O1 C2 W1 178.0(7) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 B1 N4 109.2(6) . .
N2 B1 N6 110.0(5) . .
N4 B1 N6 108.9(5) . .
N2 B1 H1 108(4) . .
N4 B1 H1 108(4) . .
N6 B1 H1 113(4) . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C24 C23 C22 111.4(12) . .
C24 C23 H23A 109.3 . .
C22 C23 H23A 109.3 . .
C24 C23 H23B 109.3 . .
C22 C23 H23B 109.3 . .
H23A C23 H23B 108.0 . .
C25 C24 C23 110.7(13) . .
C25 C24 H24A 109.5 . .
C23 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
C29 C28 C30 112.0(17) . 3_566
C29 C28 H28A 109.2 . .
C30 C28 H28A 109.2 3_566 .
C29 C28 H28B 109.2 . .
C30 C28 H28B 109.2 3_566 .
H28A C28 H28B 107.9 . .
C27 C22 C23 111.9(14) . .
C27 C22 H22A 109.2 . .
C23 C22 H22A 109.2 . .
C27 C22 H22B 109.2 . .
C23 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C29 C30 C28 110.6(16) . 3_566
C29 C30 H30A 109.5 . .
C28 C30 H30A 109.5 3_566 .
C29 C30 H30B 109.5 . .
C28 C30 H30B 109.5 3_566 .
H30A C30 H30B 108.1 . .
C26 C27 C22 110.6(15) . .
C26 C27 H27A 109.5 . .
C22 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C27 C26 C25 114.0(14) . .
C27 C26 H26A 108.7 . .
C25 C26 H26A 108.7 . .
C27 C26 H26B 108.7 . .
C25 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C28 C29 C30 112.2(18) . .
C28 C29 H29A 109.2 . .
C30 C29 H29A 109.2 . .
C28 C29 H29B 109.2 . .
C30 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C24 C25 C26 110.8(16) . .
C24 C25 H25A 109.5 . .
C26 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C38 C33 C32 114(3) . .
C32 C33 C34 110.9(18) . .
C32 C33 H33A 109.5 . .
C34 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C34 C35 C36 117(2) . .
C36 C35 C38 112(2) . .
C34 C35 H35A 108.1 . .
C36 C35 H35A 108.1 . .
C34 C35 H35B 108.1 . .
C36 C35 H35B 108.1 . .
H35A C35 H35B 107.3 . .
C35 C34 C33 114(2) . .
C35 C34 H34A 108.7 . .
C33 C34 H34A 108.7 . .
C35 C34 H34B 108.7 . .
C33 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
C33 C32 C31 106(2) . .
C33 C32 C37 114.2(17) . .
C33 C32 H32A 108.7 . .
C37 C32 H32A 108.7 . .
C33 C32 H32B 108.7 . .
C37 C32 H32B 108.7 . .
H32A C32 H32B 107.6 . .
C36 C37 C32 109(2) . .
C36 C37 H37A 109.9 . .
C32 C37 H37A 109.9 . .
C36 C37 H37B 109.9 . .
C32 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
C35 C36 C37 114.5(19) . .
C35 C36 C31 102(2) . .
C35 C36 H36A 108.6 . .
C37 C36 H36A 108.6 . .
C35 C36 H36B 108.6 . .
C37 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C32 C31 C36 97(2) . .
C32 C31 H31A 112.3 . .
C36 C31 H31A 112.3 . .
C32 C31 H31B 112.3 . .
C36 C31 H31B 112.3 . .
H31A C31 H31B 109.9 . .
C33 C38 C35 108(4) . .
C33 C38 H38A 110.0 . .
C35 C38 H38A 110.0 . .
C33 C38 H38B 110.0 . .
C35 C38 H38B 110.0 . .
H38A C38 H38B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C1 1.799(6) .
W1 C3 2.000(7) .
W1 C2 2.011(7) .
W1 N5 2.208(5) .
W1 N3 2.216(5) .
W1 N1 2.298(5) .
N3 C13 1.343(7) .
N3 N4 1.365(7) .
N5 C18 1.338(9) .
N5 N6 1.391(7) .
N6 C20 1.341(9) .
N6 B1 1.538(9) .
N1 C8 1.328(9) .
N1 N2 1.374(7) .
N2 C10 1.348(9) .
N2 B1 1.530(10) .
N4 C15 1.355(8) .
N4 B1 1.535(8) .
O2 C3 1.142(9) .
O1 C2 1.141(9) .
C5 C6 1.379(9) .
C5 C4 1.402(9) .
C5 H5 0.9300 .
C13 C14 1.391(9) .
C13 C12 1.497(8) .
C19 C20 1.376(11) .
C19 C18 1.384(10) .
C19 H19 0.9300 .
C18 C17 1.485(10) .
C14 C15 1.378(9) .
C14 H14 0.9300 .
C4 C6 1.406(10) 3_666
C4 C1 1.462(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C9 C10 1.371(11) .
C9 C8 1.390(10) .
C9 H9 0.9300 .
C15 C16 1.493(9) .
C20 C21 1.500(10) .
C6 H6 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C8 C7 1.506(11) .
C10 C11 1.499(9) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
B1 H1 1.05(8) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C23 C24 1.493(17) .
C23 C22 1.502(19) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.478(19) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C28 C29 1.43(2) .
C28 C30 1.54(2) 3_566
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C22 C27 1.49(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C30 C29 1.49(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C27 C26 1.47(2) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C26 C25 1.54(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C33 C38 1.36(5) .
C33 C32 1.41(2) .
C33 C34 1.58(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C35 C34 1.38(3) .
C35 C36 1.40(2) .
C35 C38 1.69(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C32 C31 1.47(4) .
C32 C37 1.62(3) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C37 C36 1.42(3) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C36 C31 1.81(4) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
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_4
C18 N5 N6 C20 -0.2(7) . .
W1 N5 N6 C20 179.4(4) . .
C18 N5 N6 B1 176.8(5) . .
W1 N5 N6 B1 -3.6(7) . .
C8 N1 N2 C10 -0.2(7) . .
W1 N1 N2 C10 179.0(4) . .
C8 N1 N2 B1 179.1(6) . .
W1 N1 N2 B1 -1.7(7) . .
C13 N3 N4 C15 -0.6(8) . .
W1 N3 N4 C15 172.6(5) . .
C13 N3 N4 B1 -179.8(6) . .
W1 N3 N4 B1 -6.6(8) . .
N4 N3 C13 C14 0.2(8) . .
W1 N3 C13 C14 -172.0(5) . .
N4 N3 C13 C12 -179.1(6) . .
W1 N3 C13 C12 8.8(10) . .
N6 N5 C18 C19 1.0(7) . .
W1 N5 C18 C19 -178.5(5) . .
N6 N5 C18 C17 179.8(6) . .
W1 N5 C18 C17 0.3(10) . .
C20 C19 C18 N5 -1.4(8) . .
C20 C19 C18 C17 179.9(8) . .
N3 C13 C14 C15 0.3(9) . .
C12 C13 C14 C15 179.5(7) . .
C6 C5 C4 C6 -0.9(10) . 3_666
C6 C5 C4 C1 179.3(6) . .
C5 C4 C1 W1 -19(3) . .
C6 C4 C1 W1 161(2) 3_666 .
C3 W1 C1 C4 40(3) . .
C2 W1 C1 C4 -50(3) . .
N5 W1 C1 C4 -144(3) . .
N3 W1 C1 C4 131(3) . .
N3 N4 C15 C14 0.8(8) . .
B1 N4 C15 C14 179.9(7) . .
N3 N4 C15 C16 -179.4(7) . .
B1 N4 C15 C16 -0.3(13) . .
C13 C14 C15 N4 -0.7(9) . .
C13 C14 C15 C16 179.5(8) . .
N5 N6 C20 C19 -0.6(7) . .
B1 N6 C20 C19 -177.2(6) . .
N5 N6 C20 C21 -178.8(7) . .
B1 N6 C20 C21 4.7(11) . .
C18 C19 C20 N6 1.2(8) . .
C18 C19 C20 C21 179.2(8) . .
C4 C5 C6 C4 0.9(11) . 3_666
N2 N1 C8 C9 0.6(8) . .
W1 N1 C8 C9 -178.5(5) . .
N2 N1 C8 C7 -179.8(7) . .
W1 N1 C8 C7 1.1(12) . .
C10 C9 C8 N1 -0.7(9) . .
C10 C9 C8 C7 179.7(8) . .
N1 N2 C10 C9 -0.2(8) . .
B1 N2 C10 C9 -179.4(6) . .
N1 N2 C10 C11 -179.4(7) . .
B1 N2 C10 C11 1.4(11) . .
C8 C9 C10 N2 0.6(8) . .
C8 C9 C10 C11 179.7(8) . .
C10 N2 B1 N4 120.6(7) . .
N1 N2 B1 N4 -58.5(7) . .
C10 N2 B1 N6 -119.8(7) . .
N1 N2 B1 N6 61.0(7) . .
C15 N4 B1 N2 -114.0(8) . .
N3 N4 B1 N2 65.0(7) . .
C15 N4 B1 N6 125.8(7) . .
N3 N4 B1 N6 -55.2(8) . .
C20 N6 B1 N2 117.6(7) . .
N5 N6 B1 N2 -58.7(7) . .
C20 N6 B1 N4 -122.8(7) . .
N5 N6 B1 N4 61.0(7) . .
C22 C23 C24 C25 57(2) . .
C24 C23 C22 C27 -57(2) . .
C23 C22 C27 C26 54(2) . .
C22 C27 C26 C25 -52(2) . .
C30 C28 C29 C30 55(3) 3_566 .
C28 C30 C29 C28 -54(2) 3_566 .
C23 C24 C25 C26 -53.6(19) . .
C27 C26 C25 C24 52(2) . .
C36 C35 C34 C33 -49(5) . .
C32 C33 C34 C35 45(4) . .
C38 C33 C32 C31 77(4) . .
C34 C33 C32 C37 -45(3) . .
C33 C32 C37 C36 50(3) . .
C34 C35 C36 C37 56(4) . .
C38 C35 C36 C31 -58(4) . .
C32 C37 C36 C35 -52(3) . .
C33 C32 C31 C36 -76(3) . .
C35 C36 C31 C32 71(3) . .
C32 C33 C38 C35 -55(5) . .
C36 C35 C38 C33 52(5) . .
