#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:47:13 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703528.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_7703528
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         'C28 H30 B N8 O2 W, B F4, C2 H6 O'
_chemical_formula_sum            'C30 H36 B2 F4 N8 O3 W'
_chemical_formula_weight         838.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.062(3)
_cell_angle_beta                 106.316(3)
_cell_angle_gamma                100.294(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9320(4)
_cell_length_b                   12.4024(5)
_cell_length_c                   13.3168(5)
_cell_measurement_reflns_used    7066
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      28.3250
_cell_measurement_theta_min      3.5770
_cell_volume                     1700.40(12)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 10.3744
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14832
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.954
_diffrn_reflns_theta_min         3.348
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97078
_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            red
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.208
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0337
_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)+(0.0132P)²+2.1735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6256
_reflns_number_total             7151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04744a2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 7703525--7703535.cif.'
_cod_database_code               7703528
_shelx_shelxl_version_number     2016/6
_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'
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 0.9065(4) 0.6043(3) 0.2441(3) 0.0249(9) Uani 1 1 d . . . . .
C2 C 1.0597(5) 0.7468(4) 0.3729(3) 0.0312(10) Uani 1 1 d . . . . .
C3 C 0.9572(4) 0.7857(3) 0.1714(3) 0.0257(9) Uani 1 1 d . . . . .
C4 C 0.9613(4) 0.5188(3) 0.2072(3) 0.0256(9) Uani 1 1 d . . . . .
C5 C 1.0853(5) 0.5435(4) 0.1932(4) 0.0375(11) Uani 1 1 d . . . . .
H5 H 1.132464 0.615073 0.206754 0.045 Uiso 1 1 calc R U . . .
C6 C 1.1370(5) 0.4614(4) 0.1595(4) 0.0470(13) Uani 1 1 d . . . . .
H6 H 1.219342 0.476751 0.150214 0.056 Uiso 1 1 calc R U . . .
C7 C 1.0648(5) 0.3559(4) 0.1396(4) 0.0420(12) Uani 1 1 d . . . . .
H7 H 1.098084 0.298775 0.117551 0.050 Uiso 1 1 calc R U . . .
C8 C 0.9426(4) 0.3369(3) 0.1531(3) 0.0273(10) Uani 1 1 d . . . . .
C9 C 0.8587(4) 0.2267(3) 0.1323(3) 0.0276(10) Uani 1 1 d . . . . .
C10 C 0.8936(5) 0.1330(4) 0.1007(3) 0.0326(11) Uani 1 1 d . . . . .
H10 H 0.975484 0.136329 0.091699 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8062(5) 0.0341(4) 0.0825(3) 0.0381(12) Uani 1 1 d . . . . .
H11 H 0.829886 -0.029109 0.061428 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6846(5) 0.0283(4) 0.0953(3) 0.0380(12) Uani 1 1 d . . . . .
H12 H 0.625177 -0.037774 0.082593 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6541(5) 0.1224(4) 0.1273(3) 0.0354(11) Uani 1 1 d . . . . .
H13 H 0.572809 0.120762 0.136893 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0959(4) 1.0171(4) 0.3412(4) 0.0371(11) Uani 1 1 d . . . . .
H14A H 1.143788 0.982342 0.399144 0.056 Uiso 1 1 calc R U . . .
H14B H 1.136013 1.093153 0.345119 0.056 Uiso 1 1 calc R U . . .
H14C H 1.095456 0.981402 0.276534 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9605(4) 1.0087(3) 0.3457(3) 0.0271(10) Uani 1 1 d . . . . .
C16 C 0.9030(4) 1.0923(4) 0.3709(3) 0.0310(11) Uani 1 1 d . . . . .
H16 H 0.942273 1.165729 0.388450 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7776(4) 1.0462(3) 0.3652(3) 0.0273(10) Uani 1 1 d . . . . .
C18 C 0.6734(5) 1.0981(4) 0.3857(3) 0.0375(12) Uani 1 1 d . . . . .
H18A H 0.593379 1.072209 0.331778 0.056 Uiso 1 1 calc R U . . .
H18B H 0.696979 1.176511 0.385791 0.056 Uiso 1 1 calc R U . . .
H18C H 0.662567 1.079156 0.452642 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5477(5) 0.7900(4) 0.5300(3) 0.0429(13) Uani 1 1 d . . . . .
H19A H 0.571920 0.868713 0.538353 0.064 Uiso 1 1 calc R U . . .
H19B H 0.535494 0.762580 0.594112 0.064 Uiso 1 1 calc R U . . .
H19C H 0.468196 0.769027 0.474352 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6523(4) 0.7431(4) 0.5037(3) 0.0304(10) Uani 1 1 d . . . . .
C21 C 0.7285(4) 0.6737(4) 0.5573(3) 0.0345(11) Uani 1 1 d . . . . .
H21 H 0.725583 0.644262 0.620511 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8109(4) 0.6560(3) 0.4984(3) 0.0298(10) Uani 1 1 d . . . . .
C23 C 0.9096(5) 0.5856(4) 0.5206(3) 0.0381(12) Uani 1 1 d . . . . .
H23A H 0.908801 0.548694 0.456349 0.057 Uiso 1 1 calc R U . . .
H23B H 0.890249 0.532116 0.567943 0.057 Uiso 1 1 calc R U . . .
H23C H 0.993833 0.630117 0.551989 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3612(4) 0.8022(4) 0.1702(3) 0.0311(11) Uani 1 1 d . . . . .
H24A H 0.345510 0.778951 0.234598 0.047 Uiso 1 1 calc R U . . .
H24B H 0.285793 0.774118 0.112550 0.047 Uiso 1 1 calc R U . . .
H24C H 0.379059 0.881001 0.172736 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4735(4) 0.7599(3) 0.1560(3) 0.0262(10) Uani 1 1 d . . . . .
C26 C 0.4791(4) 0.6932(3) 0.0746(3) 0.0302(10) Uani 1 1 d . . . . .
H26 H 0.410712 0.664331 0.015834 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6065(4) 0.6767(3) 0.0969(3) 0.0280(10) Uani 1 1 d . . . . .
C28 C 0.6636(5) 0.6101(4) 0.0350(3) 0.0414(12) Uani 1 1 d . . . . .
H28A H 0.740918 0.653677 0.025481 0.062 Uiso 1 1 calc R U . . .
H28B H 0.601993 0.586672 -0.032273 0.062 Uiso 1 1 calc R U . . .
H28C H 0.684805 0.546961 0.071635 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6299(5) 0.4241(4) 0.2992(4) 0.0427(12) Uani 1 1 d . . . . .
H29A H 0.711250 0.472948 0.303151 0.051 Uiso 1 1 calc R U . . .
H29B H 0.643610 0.382107 0.360778 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5289(5) 0.4914(4) 0.2999(4) 0.0464(13) Uani 1 1 d . . . . .
H30A H 0.518974 0.536789 0.241646 0.070 Uiso 1 1 calc R U . . .
H30B H 0.555417 0.537046 0.364233 0.070 Uiso 1 1 calc R U . . .
H30C H 0.447561 0.443454 0.294372 0.070 Uiso 1 1 calc R U . . .
B1 B 0.6432(5) 0.8461(4) 0.3333(3) 0.0240(10) Uani 1 1 d . . . . .
H1 H 0.566(3) 0.8809(14) 0.3496(7) 0.029 Uiso 1 1 calc R U . . .
B2 B 0.3075(5) 0.1479(5) 0.1588(4) 0.0348(13) Uani 1 1 d . . . . .
N1 N 0.8730(3) 0.9138(3) 0.3251(2) 0.0233(8) Uani 1 1 d . . . . .
N2 N 0.7597(3) 0.9381(3) 0.3375(2) 0.0226(7) Uani 1 1 d . . . . .
N3 N 0.7870(3) 0.7128(3) 0.4127(2) 0.0239(8) Uani 1 1 d . . . . .
N4 N 0.6885(3) 0.7667(3) 0.4165(2) 0.0235(8) Uani 1 1 d . . . . .
N5 N 0.6765(3) 0.7313(3) 0.1895(2) 0.0231(8) Uani 1 1 d . . . . .
N6 N 0.5935(3) 0.7827(3) 0.2249(2) 0.0202(7) Uani 1 1 d . . . . .
N7 N 0.8899(3) 0.4162(3) 0.1871(2) 0.0252(8) Uani 1 1 d . . . . .
N8 N 0.7397(4) 0.2169(3) 0.1449(3) 0.0296(9) Uani 1 1 d . . . . .
O1 O 1.1665(3) 0.7438(3) 0.4161(3) 0.0511(10) Uani 1 1 d . . . . .
O2 O 1.0078(3) 0.8083(3) 0.1080(2) 0.0482(9) Uani 1 1 d . . . . .
O3 O 0.5939(4) 0.3503(3) 0.2072(3) 0.0494(10) Uani 1 1 d . . . . .
F1 F 0.3338(3) 0.2493(2) 0.2112(2) 0.0578(8) Uani 1 1 d . . . . .
F2 F 0.3563(4) 0.0748(3) 0.2250(3) 0.0923(14) Uani 1 1 d . . . . .
F3 F 0.1780(3) 0.1132(3) 0.1142(2) 0.0594(9) Uani 1 1 d . . . . .
F4 F 0.3672(4) 0.1566(3) 0.0806(3) 0.0899(13) Uani 1 1 d . . . . .
W1 W 0.87828(2) 0.73678(2) 0.28429(2) 0.02184(6) Uani 1 1 d . . . . .
H3 H 0.526(6) 0.318(5) 0.199(5) 0.09(3) Uiso 1 1 d . . . . .
H8 H 0.714(4) 0.275(4) 0.160(3) 0.038(14) 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
C4 C1 W1 163.5(3) . . ?
O1 C2 W1 172.1(4) . . ?
O2 C3 W1 175.2(4) . . ?
N7 C4 C5 121.6(4) . . ?
N7 C4 C1 118.1(4) . . ?
C5 C4 C1 120.2(4) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.0(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N7 C8 C7 123.4(4) . . ?
N7 C8 C9 114.6(4) . . ?
C7 C8 C9 122.0(4) . . ?
N8 C9 C10 117.5(4) . . ?
N8 C9 C8 117.7(4) . . ?
C10 C9 C8 124.8(4) . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
N8 C13 C12 120.7(5) . . ?
N8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 109.1(4) . . ?
N1 C15 C14 123.3(4) . . ?
C16 C15 C14 127.6(4) . . ?
C17 C16 C15 107.0(4) . . ?
C17 C16 H16 126.5 . . ?
C15 C16 H16 126.5 . . ?
N2 C17 C16 107.7(4) . . ?
N2 C17 C18 122.6(4) . . ?
C16 C17 C18 129.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 107.7(4) . . ?
N4 C20 C19 122.2(4) . . ?
C21 C20 C19 130.2(4) . . ?
C20 C21 C22 106.5(4) . . ?
C20 C21 H21 126.7 . . ?
C22 C21 H21 126.7 . . ?
N3 C22 C21 109.4(4) . . ?
N3 C22 C23 122.6(4) . . ?
C21 C22 C23 128.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 C26 107.4(4) . . ?
N6 C25 C24 123.9(4) . . ?
C26 C25 C24 128.7(4) . . ?
C25 C26 C27 107.0(4) . . ?
C25 C26 H26 126.5 . . ?
C27 C26 H26 126.5 . . ?
N5 C27 C26 108.8(4) . . ?
N5 C27 C28 122.4(4) . . ?
C26 C27 C28 128.8(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C30 112.5(4) . . ?
O3 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
O3 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 B1 N2 108.2(3) . . ?
N4 B1 N6 108.8(3) . . ?
N2 B1 N6 110.4(3) . . ?
N4 B1 H1 109.8 . . ?
N2 B1 H1 109.8 . . ?
N6 B1 H1 109.8 . . ?
F2 B2 F3 110.5(4) . . ?
F2 B2 F1 109.9(4) . . ?
F3 B2 F1 111.4(4) . . ?
F2 B2 F4 108.8(5) . . ?
F3 B2 F4 108.4(4) . . ?
F1 B2 F4 107.9(4) . . ?
C15 N1 N2 106.6(3) . . ?
C15 N1 W1 134.7(3) . . ?
N2 N1 W1 118.6(2) . . ?
C17 N2 N1 109.5(3) . . ?
C17 N2 B1 129.2(4) . . ?
N1 N2 B1 120.7(3) . . ?
C22 N3 N4 106.8(3) . . ?
C22 N3 W1 132.8(3) . . ?
N4 N3 W1 120.3(2) . . ?
C20 N4 N3 109.6(3) . . ?
C20 N4 B1 129.8(4) . . ?
N3 N4 B1 120.4(3) . . ?
C27 N5 N6 106.8(3) . . ?
C27 N5 W1 131.4(3) . . ?
N6 N5 W1 121.7(2) . . ?
C25 N6 N5 110.0(3) . . ?
C25 N6 B1 130.8(4) . . ?
N5 N6 B1 119.1(3) . . ?
C4 N7 C8 117.6(4) . . ?
C13 N8 C9 123.5(4) . . ?
C13 N8 H8 117(3) . . ?
C9 N8 H8 119(3) . . ?
C29 O3 H3 109(5) . . ?
C1 W1 C2 80.70(17) . . ?
C1 W1 C3 81.85(17) . . ?
C2 W1 C3 85.32(18) . . ?
C1 W1 N5 101.49(15) . . ?
C2 W1 N5 177.77(15) . . ?
C3 W1 N5 95.38(14) . . ?
C1 W1 N3 108.23(15) . . ?
C2 W1 N3 96.43(15) . . ?
C3 W1 N3 169.92(14) . . ?
N5 W1 N3 82.51(12) . . ?
C1 W1 N1 170.23(16) . . ?
C2 W1 N1 93.96(15) . . ?
C3 W1 N1 89.60(14) . . ?
N5 W1 N1 83.94(12) . . ?
N3 W1 N1 80.39(12) . . ?
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 C4 1.449(6) . ?
C1 W1 1.822(4) . ?
C2 O1 1.156(5) . ?
C2 W1 1.983(5) . ?
C3 O2 1.146(5) . ?
C3 W1 1.986(4) . ?
C4 N7 1.348(5) . ?
C4 C5 1.400(6) . ?
C5 C6 1.374(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(6) . ?
C7 H7 0.9300 . ?
C8 N7 1.355(5) . ?
C8 C9 1.476(6) . ?
C9 N8 1.343(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.385(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(6) . ?
C12 H12 0.9300 . ?
C13 N8 1.333(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.483(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N1 1.347(5) . ?
C15 C16 1.386(6) . ?
C16 C17 1.368(6) . ?
C16 H16 0.9300 . ?
C17 N2 1.348(5) . ?
C17 C18 1.490(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.491(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.349(5) . ?
C20 C21 1.375(6) . ?
C21 C22 1.391(6) . ?
C21 H21 0.9300 . ?
C22 N3 1.340(5) . ?
C22 C23 1.477(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.476(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N6 1.351(5) . ?
C25 C26 1.372(6) . ?
C26 C27 1.394(6) . ?
C26 H26 0.9300 . ?
C27 N5 1.348(5) . ?
C27 C28 1.483(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O3 1.433(6) . ?
C29 C30 1.501(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B1 N4 1.533(5) . ?
B1 N2 1.538(6) . ?
B1 N6 1.537(5) . ?
B1 H1 1.08(4) . ?
B2 F2 1.350(6) . ?
B2 F3 1.358(6) . ?
B2 F1 1.369(6) . ?
B2 F4 1.372(6) . ?
N1 N2 1.377(4) . ?
N1 W1 2.267(3) . ?
N3 N4 1.377(4) . ?
N3 W1 2.209(3) . ?
N5 N6 1.374(4) . ?
N5 W1 2.201(3) . ?
N8 H8 0.86(5) . ?
O3 H3 0.76(6) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 C1 C4 N7 -170.9(9) . . . . ?
W1 C1 C4 C5 9.2(13) . . . . ?
N7 C4 C5 C6 -0.8(7) . . . . ?
C1 C4 C5 C6 179.1(4) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C8 0.8(7) . . . . ?
C6 C7 C8 N7 -1.3(7) . . . . ?
C6 C7 C8 C9 179.2(4) . . . . ?
N7 C8 C9 N8 2.4(5) . . . . ?
C7 C8 C9 N8 -178.2(4) . . . . ?
N7 C8 C9 C10 -177.7(4) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
N8 C9 C10 C11 0.5(6) . . . . ?
C8 C9 C10 C11 -179.4(4) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 C13 N8 0.3(6) . . . . ?
N1 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C16 C17 -179.8(4) . . . . ?
C15 C16 C17 N2 0.1(4) . . . . ?
C15 C16 C17 C18 179.3(4) . . . . ?
N4 C20 C21 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 -179.8(5) . . . . ?
C20 C21 C22 N3 0.5(5) . . . . ?
C20 C21 C22 C23 -178.5(4) . . . . ?
N6 C25 C26 C27 -0.2(5) . . . . ?
C24 C25 C26 C27 179.7(4) . . . . ?
C25 C26 C27 N5 0.4(5) . . . . ?
C25 C26 C27 C28 179.3(4) . . . . ?
C16 C15 N1 N2 0.0(4) . . . . ?
C14 C15 N1 N2 179.8(4) . . . . ?
C16 C15 N1 W1 -177.1(3) . . . . ?
C14 C15 N1 W1 2.6(6) . . . . ?
C16 C17 N2 N1 0.0(4) . . . . ?
C18 C17 N2 N1 -179.3(3) . . . . ?
C16 C17 N2 B1 171.6(4) . . . . ?
C18 C17 N2 B1 -7.7(6) . . . . ?
C15 N1 N2 C17 0.0(4) . . . . ?
W1 N1 N2 C17 177.7(2) . . . . ?
C15 N1 N2 B1 -172.4(3) . . . . ?
W1 N1 N2 B1 5.3(4) . . . . ?
N4 B1 N2 C17 -114.2(4) . . . . ?
N6 B1 N2 C17 126.8(4) . . . . ?
N4 B1 N2 N1 56.6(4) . . . . ?
N6 B1 N2 N1 -62.4(4) . . . . ?
C21 C22 N3 N4 -0.3(5) . . . . ?
C23 C22 N3 N4 178.8(4) . . . . ?
C21 C22 N3 W1 176.6(3) . . . . ?
C23 C22 N3 W1 -4.4(6) . . . . ?
C21 C20 N4 N3 0.3(5) . . . . ?
C19 C20 N4 N3 179.7(4) . . . . ?
C21 C20 N4 B1 -175.1(4) . . . . ?
C19 C20 N4 B1 4.3(7) . . . . ?
C22 N3 N4 C20 0.0(4) . . . . ?
W1 N3 N4 C20 -177.3(3) . . . . ?
C22 N3 N4 B1 175.8(3) . . . . ?
W1 N3 N4 B1 -1.5(5) . . . . ?
N2 B1 N4 C20 115.2(5) . . . . ?
N6 B1 N4 C20 -124.8(4) . . . . ?
N2 B1 N4 N3 -59.7(4) . . . . ?
N6 B1 N4 N3 60.3(5) . . . . ?
C26 C27 N5 N6 -0.5(4) . . . . ?
C28 C27 N5 N6 -179.4(4) . . . . ?
C26 C27 N5 W1 174.7(3) . . . . ?
C28 C27 N5 W1 -4.3(6) . . . . ?
C26 C25 N6 N5 -0.1(4) . . . . ?
C24 C25 N6 N5 180.0(4) . . . . ?
C26 C25 N6 B1 -175.2(4) . . . . ?
C24 C25 N6 B1 5.0(6) . . . . ?
C27 N5 N6 C25 0.4(4) . . . . ?
W1 N5 N6 C25 -175.3(2) . . . . ?
C27 N5 N6 B1 176.1(3) . . . . ?
W1 N5 N6 B1 0.4(4) . . . . ?
N4 B1 N6 C25 115.3(4) . . . . ?
N2 B1 N6 C25 -126.1(4) . . . . ?
N4 B1 N6 N5 -59.4(4) . . . . ?
N2 B1 N6 N5 59.2(4) . . . . ?
C5 C4 N7 C8 0.3(6) . . . . ?
C1 C4 N7 C8 -179.6(3) . . . . ?
C7 C8 N7 C4 0.8(6) . . . . ?
C9 C8 N7 C4 -179.7(3) . . . . ?
C12 C13 N8 C9 0.4(6) . . . . ?
C10 C9 N8 C13 -0.9(6) . . . . ?
C8 C9 N8 C13 179.1(4) . . . . ?
C4 C1 W1 C2 -52.3(11) . . . . ?
C4 C1 W1 C3 34.3(11) . . . . ?
C4 C1 W1 N5 128.2(11) . . . . ?
C4 C1 W1 N3 -146.0(10) . . . . ?
