#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:47:13 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703534.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_7703534
loop_
_publ_author_name
'Frogley, Benjamin J.'
'Hill, Anthony F.'
_publ_section_title
;
 Metal coordination to bipyridyl carbynes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3272
_journal_page_last               3283
_journal_paper_doi               10.1039/c9dt04744a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C46 H50 B2 N14 O4 W2'
_chemical_formula_sum            'C46 H50 B2 N14 O4 W2'
_chemical_formula_weight         1252.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0592(2)
_cell_length_b                   26.2160(3)
_cell_length_c                   27.9017(3)
_cell_measurement_reflns_used    7225
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.3570
_cell_measurement_theta_min      4.6080
_cell_volume                     11746.8(2)
_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_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.967
_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  0.0163
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12098
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.958
_diffrn_reflns_theta_min         4.629
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.801
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Flack x determined using 1837 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         7573
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0317
_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)+(0.0728P)²+4.4905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                7333
_reflns_number_total             7573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04744a2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 7703525--7703535.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               7703534
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2014/7
_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, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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 0.58539(2) 0.31500(2) 0.64956(2) 0.02527(10) Uani 1 1 d . . . . .
W2 W 0.66359(2) 0.67347(2) 0.38966(2) 0.02776(10) Uani 1 1 d . . . . .
C25 C 0.7441(6) 0.1836(3) 0.6322(4) 0.0313(17) Uani 1 1 d . . . . .
C40 C 0.5084(5) 0.8081(3) 0.4069(3) 0.0332(17) Uani 1 1 d . . . . .
B2 B 0.6715(6) 0.7997(4) 0.4057(4) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.6740(6) 0.851(4) 0.4125(7) 0.042 Uiso 1 1 calc R U . . .
B1 B 0.5808(6) 0.1896(4) 0.6358(4) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.5799(6) 0.148(4) 0.6308(6) 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4381(6) 0.6739(4) 0.4049(5) 0.047(3) Uani 1 1 d . . . . .
H14A H 0.4585 0.6548 0.4318 0.071 Uiso 1 1 calc R U . . .
H14B H 0.4504 0.6559 0.3758 0.071 Uiso 1 1 calc R U . . .
H14C H 0.3789 0.6782 0.4078 0.071 Uiso 1 1 calc R U . . .
N1 N 0.5443(4) 0.2527(3) 0.7004(3) 0.0316(15) Uani 1 1 d . . . . .
O1 O 0.6759(6) 0.3808(3) 0.7279(3) 0.062(2) Uani 1 1 d . . . . .
N3 N 0.5260(4) 0.2672(2) 0.5939(2) 0.0246(13) Uani 1 1 d . . . . .
N13 N 0.7244(4) 0.7199(3) 0.4464(3) 0.0304(14) Uani 1 1 d . . . . .
N6 N 0.6707(4) 0.2091(2) 0.6353(2) 0.0264(13) Uani 1 1 d . . . . .
N9 N 0.7092(4) 0.7356(3) 0.3391(3) 0.0304(15) Uani 1 1 d . . . . .
C19 C 0.4598(5) 0.2344(4) 0.5301(3) 0.0359(19) Uani 1 1 d . . . . .
H23 H 0.4290 0.2319 0.5019 0.043 Uiso 1 1 calc R U . . .
N5 N 0.6872(4) 0.2606(2) 0.6373(2) 0.0255(13) Uani 1 1 d . . . . .
C45 C 0.7459(5) 0.8154(3) 0.3225(4) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.5405(4) 0.2036(3) 0.6841(3) 0.0295(13) Uani 1 1 d . . . . .
O3 O 0.8172(5) 0.6064(3) 0.3611(4) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.6076(8) 0.5133(4) 0.6243(4) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.6075 0.5388 0.6475 0.065 Uiso 1 1 calc R U . . .
N11 N 0.5630(4) 0.7293(2) 0.4025(3) 0.0300(15) Uani 1 1 d . . . . .
C2 C 0.6444(6) 0.3545(3) 0.7010(4) 0.0401(19) Uani 1 1 d . . . . .
O4 O 0.5753(6) 0.6104(3) 0.3091(3) 0.067(3) Uani 1 1 d . . . . .
C23 C 0.7701(5) 0.2661(3) 0.6353(3) 0.0313(17) Uani 1 1 d . . . . .
C44 C 0.7663(6) 0.7863(4) 0.2840(4) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.7910 0.7971 0.2556 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6076(7) 0.4645(4) 0.6389(4) 0.047(2) Uani 1 1 d . . . . .
H38 H 0.6073 0.4561 0.6713 0.056 Uiso 1 1 calc R U . . .
N7 N 0.6091(4) 0.4390(2) 0.5564(3) 0.0308(13) Uani 1 1 d . . . . .
N4 N 0.5325(4) 0.2157(3) 0.5954(3) 0.0288(14) Uani 1 1 d . . . . .
C43 C 0.7424(6) 0.7367(4) 0.2959(4) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.6068(6) 0.6362(4) 0.3369(4) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.4850(5) 0.3538(3) 0.6707(3) 0.0340(17) Uani 1 1 d . . . . .
N14 N 0.7182(4) 0.7722(3) 0.4460(3) 0.0300(14) Uani 1 1 d . . . . .
C18 C 0.4821(5) 0.2790(4) 0.5541(3) 0.0344(18) Uani 1 1 d . . . . .
C35 C 0.7575(5) 0.7910(4) 0.4852(3) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.6055(5) 0.3739(3) 0.6168(3) 0.0316(16) Uani 1 1 d . . . . .
C15 C 0.7642(6) 0.6320(4) 0.3719(4) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.4619(6) 0.3329(3) 0.5399(4) 0.0387(19) Uani 1 1 d . . . . .
H53A H 0.5126 0.3511 0.5337 0.058 Uiso 1 1 calc R U . . .
H53B H 0.4322 0.3493 0.5655 0.058 Uiso 1 1 calc R U . . .
H53C H 0.4281 0.3327 0.5116 0.058 Uiso 1 1 calc R U . . .
N8 N 0.6227(4) 0.5492(3) 0.4805(3) 0.0320(14) Uani 1 1 d . . . . .
N12 N 0.5806(4) 0.7810(2) 0.4047(3) 0.0295(14) Uani 1 1 d . . . . .
C20 C 0.4929(5) 0.1950(3) 0.5566(4) 0.0317(17) Uani 1 1 d . . . . .
C13 C 0.6250(5) 0.5611(3) 0.4331(3) 0.0374(19) Uani 1 1 d . . . . .
C4 C 0.6081(5) 0.4270(3) 0.6036(3) 0.0318(16) Uani 1 1 d . . . . .
C34 C 0.7889(5) 0.7504(4) 0.5100(3) 0.040(2) Uani 1 1 d . . . . .
H60 H 0.8190 0.7520 0.5385 0.048 Uiso 1 1 calc R U . . .
N10 N 0.7124(4) 0.7854(3) 0.3558(3) 0.0293(14) Uani 1 1 d . . . . .
C39 C 0.4446(5) 0.7733(4) 0.4073(4) 0.0368(18) Uani 1 1 d . . . . .
H62 H 0.3881 0.7808 0.4094 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6099(5) 0.5001(3) 0.4927(3) 0.0331(16) Uani 1 1 d . . . . .
O2 O 0.4321(4) 0.3783(3) 0.6848(3) 0.0503(17) Uani 1 1 d . . . . .
C24 C 0.8080(5) 0.2187(3) 0.6320(3) 0.0345(17) Uani 1 1 d . . . . .
H67 H 0.8648 0.2120 0.6302 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5082(6) 0.8650(4) 0.4079(4) 0.050(2) Uani 1 1 d . . . . .
H68A H 0.5080 0.8778 0.3756 0.076 Uiso 1 1 calc R U . . .
H68B H 0.5570 0.8770 0.4242 0.076 Uiso 1 1 calc R U . . .
H68C H 0.4594 0.8768 0.4243 0.076 Uiso 1 1 calc R U . . .
C42 C 0.7480(9) 0.6910(4) 0.2646(4) 0.059(3) Uani 1 1 d . . . . .
H70A H 0.6934 0.6768 0.2601 0.088 Uiso 1 1 calc R U . . .
H70B H 0.7834 0.6660 0.2793 0.088 Uiso 1 1 calc R U . . .
H70C H 0.7707 0.7006 0.2341 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7488(6) 0.1264(3) 0.6309(4) 0.043(2) Uani 1 1 d . . . . .
H74A H 0.7079 0.1135 0.6089 0.064 Uiso 1 1 calc R U . . .
H74B H 0.7381 0.1130 0.6623 0.064 Uiso 1 1 calc R U . . .
H74C H 0.8033 0.1161 0.6206 0.064 Uiso 1 1 calc R U . . .
C38 C 0.4792(5) 0.7251(3) 0.4038(3) 0.0353(18) Uani 1 1 d . . . . .
C21 C 0.4875(6) 0.1386(4) 0.5483(4) 0.045(2) Uani 1 1 d . . . . .
H77A H 0.5409 0.1260 0.5384 0.068 Uiso 1 1 calc R U . . .
H77B H 0.4471 0.1318 0.5238 0.068 Uiso 1 1 calc R U . . .
H77C H 0.4710 0.1220 0.5774 0.068 Uiso 1 1 calc R U . . .
C22 C 0.8115(6) 0.3177(3) 0.6366(4) 0.039(2) Uani 1 1 d . . . . .
H82A H 0.8235 0.3268 0.6693 0.059 Uiso 1 1 calc R U . . .
H82B H 0.7750 0.3428 0.6229 0.059 Uiso 1 1 calc R U . . .
H82C H 0.8624 0.3165 0.6186 0.059 Uiso 1 1 calc R U . . .
C46 C 0.7562(7) 0.8726(4) 0.3299(4) 0.047(2) Uani 1 1 d . . . . .
H83A H 0.7061 0.8898 0.3204 0.070 Uiso 1 1 calc R U . . .
H83B H 0.8019 0.8847 0.3109 0.070 Uiso 1 1 calc R U . . .
H83C H 0.7670 0.8794 0.3632 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6078(6) 0.5274(3) 0.5782(4) 0.042(2) Uani 1 1 d . . . . .
H87 H 0.6067 0.5616 0.5692 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6356(5) 0.6147(3) 0.4213(3) 0.0331(17) Uani 1 1 d . . . . .
C8 C 0.6096(5) 0.4886(3) 0.5446(3) 0.0346(17) Uani 1 1 d . . . . .
C10 C 0.5987(7) 0.4619(3) 0.4590(4) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.5892 0.4285 0.4690 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7678(5) 0.7069(4) 0.4855(3) 0.0345(18) Uani 1 1 d . . . . .
C30 C 0.5024(6) 0.1731(3) 0.7166(4) 0.0364(19) Uani 1 1 d . . . . .
C27 C 0.5078(8) 0.2988(5) 0.7771(4) 0.055(3) Uani 1 1 d . . . . .
H5A H 0.4875 0.3275 0.7592 0.082 Uiso 1 1 calc R U . . .
H5B H 0.5630 0.3059 0.7885 0.082 Uiso 1 1 calc R U . . .
H5C H 0.4716 0.2926 0.8039 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6160(8) 0.5243(3) 0.3978(4) 0.051(2) Uani 1 1 d . . . . .
H0AA H 0.6196 0.5338 0.3658 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4826(6) 0.2029(4) 0.7562(4) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.4565 0.1921 0.7842 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5097(6) 0.2527(4) 0.7456(3) 0.0372(19) Uani 1 1 d . . . . .
C32 C 0.7871(6) 0.6530(4) 0.4960(4) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.8238 0.6398 0.4719 0.072 Uiso 1 1 calc R U . . .
H9B H 0.7365 0.6335 0.4962 0.072 Uiso 1 1 calc R U . . .
H9C H 0.8135 0.6505 0.5268 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7607(6) 0.8463(4) 0.4964(4) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.7056 0.8583 0.5037 0.075 Uiso 1 1 calc R U . . .
H10B H 0.7820 0.8646 0.4692 0.075 Uiso 1 1 calc R U . . .
H10C H 0.7964 0.8518 0.5234 0.075 Uiso 1 1 calc R U . . .
C31 C 0.4898(7) 0.1172(4) 0.7091(4) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.5424 0.0999 0.7112 0.079 Uiso 1 1 calc R U . . .
H11B H 0.4659 0.1115 0.6781 0.079 Uiso 1 1 calc R U . . .
H11C H 0.4529 0.1042 0.7333 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6018(9) 0.4734(4) 0.4096(4) 0.057(3) Uani 1 1 d . . . . .
H1AA H 0.5947 0.4485 0.3862 0.069 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 0.0181 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
_geom_angle_publ_flag
C1 W1 C3 81.9(4) . . ?
C1 W1 C2 80.7(4) . . ?
C3 W1 C2 84.7(4) . . ?
C1 W1 N5 109.9(3) . . ?
C3 W1 N5 168.1(3) . . ?
C2 W1 N5 95.4(3) . . ?
C1 W1 N3 101.8(3) . . ?
C3 W1 N3 98.5(3) . . ?
C2 W1 N3 176.2(3) . . ?
N5 W1 N3 81.0(2) . . ?
C1 W1 N1 167.9(3) . . ?
C3 W1 N1 87.0(3) . . ?
C2 W1 N1 93.5(3) . . ?
N5 W1 N1 81.2(2) . . ?
N3 W1 N1 84.6(2) . . ?
C14 W2 C16 80.2(4) . . ?
C14 W2 C15 82.0(4) . . ?
C16 W2 C15 85.4(4) . . ?
C14 W2 N11 107.5(3) . . ?
C16 W2 N11 96.3(3) . . ?
C15 W2 N11 170.6(3) . . ?
C14 W2 N13 103.0(3) . . ?
C16 W2 N13 176.2(3) . . ?
C15 W2 N13 96.8(3) . . ?
N11 W2 N13 81.0(3) . . ?
C14 W2 N9 168.4(3) . . ?
C16 W2 N9 92.3(3) . . ?
C15 W2 N9 88.6(3) . . ?
N11 W2 N9 82.0(2) . . ?
N13 W2 N9 84.7(3) . . ?
N6 C25 C24 108.5(7) . . ?
N6 C25 C26 122.5(8) . . ?
C24 C25 C26 129.0(8) . . ?
N12 C40 C39 106.8(7) . . ?
N12 C40 C41 121.7(7) . . ?
C39 C40 C41 131.5(8) . . ?
N14 B2 N12 109.1(7) . . ?
N14 B2 N10 109.3(7) . . ?
N12 B2 N10 107.6(7) . . ?
N4 B1 N6 108.7(7) . . ?
N4 B1 N2 109.0(7) . . ?
N6 B1 N2 109.0(7) . . ?
N2 N1 C28 106.6(7) . . ?
N2 N1 W1 119.0(5) . . ?
C28 N1 W1 133.8(6) . . ?
C18 N3 N4 107.2(7) . . ?
C18 N3 W1 132.2(6) . . ?
N4 N3 W1 120.6(5) . . ?
C33 N13 N14 107.3(7) . . ?
C33 N13 W2 132.1(6) . . ?
N14 N13 W2 120.6(5) . . ?
C25 N6 N5 108.5(6) . . ?
C25 N6 B1 130.8(7) . . ?
N5 N6 B1 120.6(6) . . ?
C43 N9 N10 105.8(7) . . ?
C43 N9 W2 135.4(7) . . ?
N10 N9 W2 118.5(5) . . ?
C20 C19 C18 105.8(8) . . ?
C23 N5 N6 107.2(6) . . ?
C23 N5 W1 132.5(5) . . ?
N6 N5 W1 119.9(4) . . ?
N10 C45 C44 108.4(8) . . ?
N10 C45 C46 122.1(9) . . ?
C44 C45 C46 129.5(9) . . ?
C30 N2 N1 110.7(7) . . ?
C30 N2 B1 129.4(8) . . ?
N1 N2 B1 119.8(7) . . ?
C7 C6 C5 123.8(9) . . ?
C38 N11 N12 106.3(7) . . ?
C38 N11 W2 132.8(6) . . ?
N12 N11 W2 120.4(5) . . ?
O1 C2 W1 173.7(8) . . ?
N5 C23 C24 110.0(7) . . ?
N5 C23 C22 122.3(8) . . ?
C24 C23 C22 127.7(7) . . ?
C45 C44 C43 105.6(8) . . ?
C6 C5 C4 117.2(10) . . ?
C8 N7 C4 117.5(8) . . ?
N3 N4 C20 109.5(7) . . ?
N3 N4 B1 120.5(7) . . ?
C20 N4 B1 129.9(7) . . ?
N9 C43 C44 110.4(9) . . ?
N9 C43 C42 123.1(9) . . ?
C44 C43 C42 126.4(10) . . ?
O4 C16 W2 173.3(8) . . ?
O2 C3 W1 174.6(8) . . ?
C35 N14 N13 108.8(7) . . ?
C35 N14 B2 130.5(8) . . ?
N13 N14 B2 120.7(7) . . ?
N3 C18 C19 109.7(8) . . ?
N3 C18 C17 123.0(8) . . ?
C19 C18 C17 127.3(9) . . ?
N14 C35 C34 107.3(9) . . ?
N14 C35 C36 122.7(9) . . ?
C34 C35 C36 129.9(9) . . ?
C4 C1 W1 162.1(7) . . ?
O3 C15 W2 175.6(9) . . ?
C9 N8 C13 118.0(8) . . ?
C40 N12 N11 109.8(6) . . ?
C40 N12 B2 129.8(7) . . ?
N11 N12 B2 120.4(6) . . ?
N4 C20 C19 107.9(8) . . ?
N4 C20 C21 122.7(8) . . ?
C19 C20 C21 129.4(8) . . ?
N8 C13 C12 121.9(8) . . ?
N8 C13 C14 116.5(8) . . ?
C12 C13 C14 121.7(8) . . ?
N7 C4 C5 121.7(8) . . ?
N7 C4 C1 118.2(7) . . ?
C5 C4 C1 120.1(8) . . ?
C35 C34 C33 107.7(8) . . ?
C45 N10 N9 109.7(7) . . ?
C45 N10 B2 129.8(8) . . ?
N9 N10 B2 120.2(6) . . ?
C40 C39 C38 107.8(7) . . ?
N8 C9 C10 122.7(8) . . ?
N8 C9 C8 116.3(8) . . ?
C10 C9 C8 121.0(8) . . ?
C25 C24 C23 105.7(7) . . ?
N11 C38 C39 109.2(7) . . ?
N11 C38 C37 120.9(8) . . ?
C39 C38 C37 129.8(8) . . ?
C6 C7 C8 116.7(8) . . ?
C13 C14 W2 162.1(7) . . ?
N7 C8 C7 123.2(9) . . ?
N7 C8 C9 115.9(8) . . ?
C7 C8 C9 120.9(8) . . ?
C9 C10 C11 120.1(9) . . ?
N13 C33 C34 108.9(8) . . ?
N13 C33 C32 120.9(9) . . ?
C34 C33 C32 130.2(9) . . ?
N2 C30 C29 107.7(8) . . ?
N2 C30 C31 123.1(9) . . ?
C29 C30 C31 129.1(9) . . ?
C13 C12 C11 121.2(10) . . ?
C30 C29 C28 106.4(8) . . ?
N1 C28 C29 108.6(9) . . ?
N1 C28 C27 123.1(9) . . ?
C29 C28 C27 128.2(9) . . ?
C12 C11 C10 116.2(10) . . ?
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
W1 C1 1.824(8) . ?
W1 C3 1.996(9) . ?
W1 C2 2.007(10) . ?
W1 N5 2.197(6) . ?
W1 N3 2.213(7) . ?
W1 N1 2.260(7) . ?
W2 C14 1.831(9) . ?
W2 C16 1.989(11) . ?
W2 C15 2.009(10) . ?
W2 N11 2.209(7) . ?
W2 N13 2.222(7) . ?
W2 N9 2.276(7) . ?
C25 N6 1.358(10) . ?
C25 C24 1.379(12) . ?
C25 C26 1.501(9) . ?
C40 N12 1.361(10) . ?
C40 C39 1.372(12) . ?
C40 C41 1.491(12) . ?
B2 N14 1.532(13) . ?
B2 N12 1.539(10) . ?
B2 N10 1.584(12) . ?
B1 N4 1.531(12) . ?
B1 N6 1.531(11) . ?
B1 N2 1.538(12) . ?
C37 C38 1.497(11) . ?
N1 N2 1.367(10) . ?
N1 C28 1.378(11) . ?
O1 C2 1.139(12) . ?
N3 C18 1.351(11) . ?
N3 N4 1.353(9) . ?
N13 C33 1.340(11) . ?
N13 N14 1.375(10) . ?
N6 N5 1.377(9) . ?
N9 C43 1.317(13) . ?
N9 N10 1.386(10) . ?
C19 C20 1.377(13) . ?
C19 C18 1.393(13) . ?
N5 C23 1.339(10) . ?
C45 N10 1.332(11) . ?
C45 C44 1.359(15) . ?
C45 C46 1.523(13) . ?
N2 C30 1.356(11) . ?
O3 C15 1.127(12) . ?
C6 C7 1.336(15) . ?
C6 C5 1.344(13) . ?
N11 C38 1.350(11) . ?
N11 N12 1.386(9) . ?
O4 C16 1.147(14) . ?
C23 C24 1.387(12) . ?
C23 C22 1.509(11) . ?
C44 C43 1.397(14) . ?
C5 C4 1.393(13) . ?
N7 C8 1.341(10) . ?
N7 C4 1.353(11) . ?
N4 C20 1.368(12) . ?
C43 C42 1.486(15) . ?
C3 O2 1.135(11) . ?
N14 C35 1.357(11) . ?
C18 C17 1.502(12) . ?
C35 C34 1.366(15) . ?
C35 C36 1.482(15) . ?
C1 C4 1.441(11) . ?
N8 C9 1.346(11) . ?
N8 C13 1.360(12) . ?
C20 C21 1.499(12) . ?
C13 C12 1.384(14) . ?
C13 C14 1.453(12) . ?
C34 C33 1.372(14) . ?
C39 C38 1.384(13) . ?
C9 C10 1.386(14) . ?
C9 C8 1.481(11) . ?
C7 C8 1.383(13) . ?
C10 C11 1.413(15) . ?
C33 C32 1.478(14) . ?
C30 C29 1.391(15) . ?
C30 C31 1.494(13) . ?
C27 C28 1.495(15) . ?
C12 C11 1.393(14) . ?
C29 C28 1.408(14) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.000 -0.001 1508 319 ' '
2 0.477 0.500 0.142 1509 319 ' '
