#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:47:13 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703525.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_7703525
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 H29 B N8 O2 W'
_chemical_formula_sum            'C28 H29 B N8 O2 W'
_chemical_formula_weight         704.25
_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                112.852(4)
_cell_angle_beta                 94.189(3)
_cell_angle_gamma                98.719(3)
_cell_formula_units_Z            6
_cell_length_a                   10.7913(3)
_cell_length_b                   19.8212(7)
_cell_length_c                   22.1761(9)
_cell_measurement_reflns_used    8102
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.6930
_cell_measurement_theta_min      4.4110
_cell_volume                     4275.0(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_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 8.1297
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24097
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.904
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94813
_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            'clear light red'
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         14957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0376
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11478
_reflns_number_total             14957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04744a2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
'Adding full bibliography for 7703525--7703535.cif.'
_cod_database_code               7703525
_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.
;
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.695
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
W100 W 0.25195(2) 0.22380(2) -0.02671(2) 0.02891(6) Uani 1 1 d . . . . .
W1 W 0.39790(3) 0.77188(2) 0.69789(2) 0.02917(6) Uani 1 1 d . . . . .
W200 W 0.92453(3) 0.77654(2) 0.39309(2) 0.02998(7) Uani 1 1 d . . . . .
N204 N 1.0340(5) 0.8270(3) 0.3352(2) 0.0294(11) Uani 1 1 d . . . . .
N202 N 1.0992(5) 0.7317(3) 0.3993(3) 0.0318(11) Uani 1 1 d . . . . .
N200 N 1.0350(4) 0.8823(3) 0.4792(2) 0.0296(11) Uani 1 1 d . . . . .
N205 N 1.1605(4) 0.8588(3) 0.3575(2) 0.0278(10) Uani 1 1 d . . . . .
N5 N 0.2164(5) 0.8083(3) 0.6870(2) 0.0301(11) Uani 1 1 d . . . . .
N201 N 1.1618(4) 0.9016(3) 0.4796(2) 0.0276(10) Uani 1 1 d . . . . .
N3 N 0.2839(5) 0.7103(3) 0.7467(2) 0.0319(11) Uani 1 1 d . . . . .
N104 N 0.4376(4) 0.1904(3) -0.0193(3) 0.0339(12) Uani 1 1 d . . . . .
N2 N 0.3165(5) 0.8795(3) 0.8320(2) 0.0332(12) Uani 1 1 d . . . . .
N100 N 0.2153(5) 0.1203(3) -0.1244(3) 0.0317(11) Uani 1 1 d . . . . .
N102 N 0.3487(5) 0.2770(3) -0.0870(3) 0.0329(11) Uani 1 1 d . . . . .
N105 N 0.5004(4) 0.1681(3) -0.0735(3) 0.0348(12) Uani 1 1 d . . . . .
N103 N 0.4207(5) 0.2392(3) -0.1329(3) 0.0337(12) Uani 1 1 d . . . . .
N7 N 0.3128(5) 0.5816(3) 0.5276(3) 0.0338(11) Uani 1 1 d . . . . .
N1 N 0.4222(5) 0.8671(3) 0.8009(2) 0.0325(12) Uani 1 1 d . . . . .
N6 N 0.1412(4) 0.8214(3) 0.7363(3) 0.0318(11) Uani 1 1 d . . . . .
N203 N 1.2160(5) 0.7774(3) 0.4139(2) 0.0311(11) Uani 1 1 d . . . . .
N101 N 0.3116(5) 0.1070(3) -0.1620(3) 0.0306(11) Uani 1 1 d . . . . .
N206 N 0.7477(5) 0.5815(3) 0.2356(3) 0.0342(12) Uani 1 1 d . . . . .
O200 O 0.6839(4) 0.8419(3) 0.3770(3) 0.0598(16) Uani 1 1 d . . . . .
O100 O -0.0105(4) 0.2662(3) -0.0483(3) 0.0566(14) Uani 1 1 d . . . . .
N4 N 0.2100(5) 0.7444(3) 0.7927(3) 0.0332(12) Uani 1 1 d . . . . .
N207 N 0.5876(5) 0.4188(3) 0.0931(3) 0.0444(14) Uani 1 1 d . . . . .
O2 O 0.6514(5) 0.7226(4) 0.7261(3) 0.0587(15) Uani 1 1 d . . . . .
O1 O 0.5562(6) 0.8731(3) 0.6399(3) 0.0638(17) Uani 1 1 d . . . . .
N00T N 0.2053(5) 0.4194(3) 0.1127(3) 0.0377(13) Uani 1 1 d . . . . .
O201 O 0.7920(6) 0.7215(4) 0.4909(3) 0.0646(17) Uani 1 1 d . . . . .
C8 C 0.3204(6) 0.5271(4) 0.4696(3) 0.0335(13) Uani 1 1 d . . . . .
C126 C 0.2711(6) 0.0440(4) -0.2170(3) 0.0343(14) Uani 1 1 d . . . . .
C215 C 1.1182(6) 0.9794(4) 0.5742(3) 0.0354(14) Uani 1 1 d . . . . .
H215 H 1.125199 1.017803 0.615912 0.042 Uiso 1 1 calc R U . . .
C216 C 1.2150(6) 0.9592(4) 0.5370(3) 0.0354(14) Uani 1 1 d . . . . .
C226 C 1.2045(6) 0.8879(4) 0.3155(3) 0.0342(14) Uani 1 1 d . . . . .
O101 O 0.1201(6) 0.1348(3) 0.0485(3) 0.0651(17) Uani 1 1 d . . . . .
C1 C 0.3969(5) 0.6972(3) 0.6172(3) 0.0294(12) Uani 1 1 d . . . . .
C125 C 0.1472(6) 0.0170(4) -0.2153(3) 0.0379(15) Uani 1 1 d . . . . .
H125 H 0.094490 -0.025501 -0.246985 0.045 Uiso 1 1 calc R U . . .
N013 N 0.1226(6) 0.5895(4) 0.2231(3) 0.0513(16) Uani 1 1 d . . . . .
C213 C 0.8748(6) 0.9291(4) 0.5529(3) 0.0388(15) Uani 1 1 d . . . . .
H21A H 0.827236 0.947456 0.526290 0.058 Uiso 1 1 calc R U . . .
H21B H 0.878019 0.960549 0.598804 0.058 Uiso 1 1 calc R U . . .
H21C H 0.834607 0.879061 0.544431 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4983(6) 0.8377(4) 0.6610(3) 0.0411(16) Uani 1 1 d . . . . .
C214 C 1.0079(6) 0.9297(4) 0.5358(3) 0.0343(14) Uani 1 1 d . . . . .
C26 C 0.0299(6) 0.8221(4) 0.6485(3) 0.0415(16) Uani 1 1 d . . . . .
H26 H -0.034487 0.825437 0.620137 0.050 Uiso 1 1 calc R U . . .
C203 C 0.7198(6) 0.6325(4) 0.2907(3) 0.0386(15) Uani 1 1 d . . . . .
C6 C 0.5302(7) 0.5855(4) 0.4672(4) 0.0425(16) Uani 1 1 d . . . . .
H6 H 0.602426 0.586404 0.446897 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4117(6) 0.6390(3) 0.5557(3) 0.0312(13) Uani 1 1 d . . . . .
C222 C 1.3056(6) 0.7388(4) 0.4195(3) 0.0398(15) Uani 1 1 d . . . . .
C9 C 0.2043(6) 0.4670(4) 0.4416(3) 0.0386(15) Uani 1 1 d . . . . .
C219 C 1.1168(6) 0.6647(4) 0.3939(3) 0.0365(14) Uani 1 1 d . . . . .
C103 C 0.2473(6) 0.3588(4) 0.1136(3) 0.0359(14) Uani 1 1 d . . . . .
C100 C 0.2630(6) 0.3027(4) 0.0517(3) 0.0333(13) Uani 1 1 d . . . . .
C7 C 0.4276(7) 0.5270(4) 0.4380(3) 0.0409(15) Uani 1 1 d . . . . .
H7 H 0.430101 0.488045 0.397837 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5243(6) 0.6429(4) 0.5270(3) 0.0381(15) Uani 1 1 d . . . . .
H5 H 0.592118 0.682735 0.547653 0.046 Uiso 1 1 calc R U . . .
C208 C 0.6850(6) 0.4706(4) 0.1345(3) 0.0349(14) Uani 1 1 d . . . . .
C225 C 1.1071(6) 0.8742(4) 0.2667(3) 0.0366(14) Uani 1 1 d . . . . .
H225 H 1.110157 0.888146 0.231294 0.044 Uiso 1 1 calc R U . . .
C201 C 0.7757(6) 0.8218(4) 0.3863(4) 0.0418(16) Uani 1 1 d . . . . .
C16 C 0.4780(6) 0.9684(4) 0.8957(3) 0.0413(16) Uani 1 1 d . . . . .
H16 H 0.526564 1.010019 0.930438 0.050 Uiso 1 1 calc R U . . .
C224 C 1.0027(6) 0.8353(4) 0.2805(3) 0.0330(13) Uani 1 1 d . . . . .
C3 C 0.5593(6) 0.7419(4) 0.7177(3) 0.0430(17) Uani 1 1 d . . . . .
C217 C 1.3542(6) 0.9909(4) 0.5531(3) 0.0472(18) Uani 1 1 d . . . . .
H21D H 1.399794 0.952316 0.551328 0.071 Uiso 1 1 calc R U . . .
H21E H 1.372411 1.030152 0.596789 0.071 Uiso 1 1 calc R U . . .
H21F H 1.379720 1.010579 0.521680 0.071 Uiso 1 1 calc R U . . .
C220 C 1.2465(7) 0.6667(4) 0.4061(3) 0.0428(16) Uani 1 1 d . . . . .
H220 H 1.284980 0.627456 0.405317 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1489(6) 0.8093(4) 0.6347(3) 0.0372(14) Uani 1 1 d . . . . .
C115 C 0.4387(7) 0.3529(5) -0.1298(4) 0.054(2) Uani 1 1 d . . . . .
H115 H 0.461507 0.394981 -0.138501 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3508(6) 0.9412(4) 0.8893(3) 0.0376(15) Uani 1 1 d . . . . .
C207 C 0.6517(6) 0.5247(4) 0.1958(3) 0.0364(14) Uani 1 1 d . . . . .
N8 N 0.1856(7) 0.4325(4) 0.3761(3) 0.0604(19) Uani 1 1 d . . . . .
C209 C 0.8081(6) 0.4747(4) 0.1207(3) 0.0415(16) Uani 1 1 d . . . . .
H209 H 0.872236 0.513072 0.149641 0.050 Uiso 1 1 calc R U . . .
C101 C 0.0839(6) 0.2495(4) -0.0426(3) 0.0391(15) Uani 1 1 d . . . . .
C15 C 0.5195(6) 0.9209(4) 0.8396(4) 0.0403(16) Uani 1 1 d . . . . .
C227 C 1.3389(6) 0.9278(4) 0.3252(4) 0.0495(19) Uani 1 1 d . . . . .
H22A H 1.354564 0.972515 0.365151 0.074 Uiso 1 1 calc R U . . .
H22B H 1.352868 0.940392 0.288327 0.074 Uiso 1 1 calc R U . . .
H22C H 1.395391 0.895887 0.328534 0.074 Uiso 1 1 calc R U . . .
C124 C 0.1168(6) 0.0655(4) -0.1572(3) 0.0359(14) Uani 1 1 d . . . . .
C107 C 0.1861(6) 0.4728(4) 0.1700(3) 0.0380(15) Uani 1 1 d . . . . .
C27 C 0.0254(6) 0.8290(4) 0.7126(3) 0.0400(15) Uani 1 1 d . . . . .
C200 C 0.8207(5) 0.6934(4) 0.3314(3) 0.0337(14) Uani 1 1 d . . . . .
C108 C 0.1473(6) 0.5389(4) 0.1669(3) 0.0389(15) Uani 1 1 d . . . . .
C223 C 0.8707(6) 0.8063(4) 0.2421(3) 0.0464(17) Uani 1 1 d . . . . .
H22D H 0.842704 0.755503 0.236101 0.070 Uiso 1 1 calc R U . . .
H22E H 0.871196 0.808765 0.199752 0.070 Uiso 1 1 calc R U . . .
H22F H 0.814155 0.836355 0.266193 0.070 Uiso 1 1 calc R U . . .
C114 C 0.3609(7) 0.3457(4) -0.0851(4) 0.0426(16) Uani 1 1 d . . . . .
B100 B 0.4406(6) 0.1624(4) -0.1396(4) 0.0362(17) Uani 1 1 d . . . . .
C109 C 0.1335(7) 0.5480(4) 0.1076(4) 0.0451(17) Uani 1 1 d . . . . .
H109 H 0.152392 0.512774 0.069050 0.054 Uiso 1 1 calc R U . . .
C202 C 0.8428(6) 0.7412(4) 0.4562(4) 0.0432(17) Uani 1 1 d . . . . .
C106 C 0.2048(7) 0.4654(4) 0.2299(3) 0.0450(17) Uani 1 1 d . . . . .
H106 H 0.188536 0.501595 0.268548 0.054 Uiso 1 1 calc R U . . .
C116 C 0.4759(6) 0.2855(4) -0.1590(4) 0.0426(16) Uani 1 1 d . . . . .
C102 C 0.1680(6) 0.1659(4) 0.0198(4) 0.0428(16) Uani 1 1 d . . . . .
C21 C 0.1878(7) 0.6274(4) 0.7814(4) 0.0473(18) Uani 1 1 d . . . . .
H21 H 0.162463 0.583310 0.786697 0.057 Uiso 1 1 calc R U . . .
C221 C 1.4430(6) 0.7736(4) 0.4392(4) 0.0512(19) Uani 1 1 d . . . . .
H22G H 1.471277 0.792168 0.407521 0.077 Uiso 1 1 calc R U . . .
H22H H 1.490501 0.736906 0.440716 0.077 Uiso 1 1 calc R U . . .
H22I H 1.455536 0.814040 0.482086 0.077 Uiso 1 1 calc R U . . .
C212 C 0.6168(8) 0.3693(4) 0.0376(4) 0.057(2) Uani 1 1 d . . . . .
H212 H 0.550540 0.333511 0.007783 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6512(6) 0.9236(5) 0.8219(4) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.670475 0.874471 0.807016 0.083 Uiso 1 1 calc R U . . .
H14B H 0.710636 0.956845 0.860104 0.083 Uiso 1 1 calc R U . . .
H14C H 0.656797 0.941155 0.787323 0.083 Uiso 1 1 calc R U . . .
C20 C 0.2694(7) 0.6391(4) 0.7400(4) 0.0399(15) Uani 1 1 d . . . . .
C206 C 0.5300(7) 0.5178(4) 0.2120(4) 0.0476(18) Uani 1 1 d . . . . .
H206 H 0.466925 0.477849 0.184344 0.057 Uiso 1 1 calc R U . . .
C120 C 0.6272(7) 0.1750(4) 0.0115(4) 0.054(2) Uani 1 1 d . . . . .
H120 H 0.696600 0.172730 0.037649 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1248(7) 0.4517(4) 0.4810(4) 0.0507(19) Uani 1 1 d . . . . .
H10 H 0.145341 0.475410 0.526739 0.061 Uiso 1 1 calc R U . . .
C11 C 0.0117(8) 0.4000(5) 0.4523(4) 0.059(2) Uani 1 1 d . . . . .
H11 H -0.044919 0.388446 0.478124 0.071 Uiso 1 1 calc R U . . .
C105 C 0.2478(7) 0.4036(4) 0.2311(3) 0.0466(17) Uani 1 1 d . . . . .
H105 H 0.262775 0.398463 0.270793 0.056 Uiso 1 1 calc R U . . .
C121 C 0.6168(6) 0.1590(4) -0.0541(4) 0.0478(18) Uani 1 1 d . . . . .
C123 C -0.0059(6) 0.0602(4) -0.1297(4) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.003597 0.042685 -0.095257 0.075 Uiso 1 1 calc R U . . .
H12B H -0.071605 0.026001 -0.164326 0.075 Uiso 1 1 calc R U . . .
H12C H -0.028038 0.108598 -0.112076 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2003(7) 0.7952(4) 0.5708(3) 0.0468(17) Uani 1 1 d . . . . .
H24A H 0.274456 0.832489 0.578111 0.070 Uiso 1 1 calc R U . . .
H24B H 0.137302 0.797291 0.539065 0.070 Uiso 1 1 calc R U . . .
H24C H 0.222234 0.746683 0.554317 0.070 Uiso 1 1 calc R U . . .
C127 C 0.3525(7) 0.0114(4) -0.2681(3) 0.0484(18) Uani 1 1 d . . . . .
H12D H 0.387003 0.048082 -0.283824 0.073 Uiso 1 1 calc R U . . .
H12E H 0.302544 -0.031219 -0.304383 0.073 Uiso 1 1 calc R U . . .
H12F H 0.420317 -0.003655 -0.249118 0.073 Uiso 1 1 calc R U . . .
C119 C 0.5152(6) 0.1953(4) 0.0326(4) 0.0427(16) Uani 1 1 d . . . . .
C22 C 0.1517(6) 0.6941(4) 0.8132(3) 0.0415(17) Uani 1 1 d . . . . .
C28 C -0.0781(6) 0.8422(5) 0.7540(4) 0.052(2) Uani 1 1 d . . . . .
H28A H -0.103666 0.799764 0.764145 0.078 Uiso 1 1 calc R U . . .
H28B H -0.149049 0.849682 0.730189 0.078 Uiso 1 1 calc R U . . .
H28C H -0.048500 0.885791 0.794254 0.078 Uiso 1 1 calc R U . . .
C218 C 1.0102(7) 0.5989(4) 0.3755(4) 0.0508(19) Uani 1 1 d . . . . .
H21G H 0.946778 0.612687 0.403723 0.076 Uiso 1 1 calc R U . . .
H21H H 1.042116 0.558531 0.380660 0.076 Uiso 1 1 calc R U . . .
H21I H 0.973574 0.583463 0.330295 0.076 Uiso 1 1 calc R U . . .
C112 C 0.0850(8) 0.6493(5) 0.2217(4) 0.059(2) Uani 1 1 d . . . . .
H112 H 0.070583 0.684946 0.261220 0.070 Uiso 1 1 calc R U . . .
B200 B 1.2279(6) 0.8579(4) 0.4207(3) 0.0304(14) Uani 1 1 d . . . . .
C104 C 0.2685(6) 0.3493(4) 0.1723(3) 0.0445(16) Uani 1 1 d . . . . .
H104 H 0.296210 0.307061 0.172123 0.053 Uiso 1 1 calc R U . . .
B1 B 0.1907(6) 0.8238(4) 0.8036(3) 0.0322(15) Uani 1 1 d . . . . .
C113 C 0.2965(8) 0.4030(5) -0.0398(4) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.206471 0.385353 -0.049881 0.091 Uiso 1 1 calc R U . . .
H11B H 0.317469 0.448702 -0.045711 0.091 Uiso 1 1 calc R U . . .
H11C H 0.324363 0.411838 0.005177 0.091 Uiso 1 1 calc R U . . .
C118 C 0.4822(7) 0.2225(5) 0.1011(4) 0.055(2) Uani 1 1 d . . . . .
H11D H 0.480952 0.274798 0.116850 0.082 Uiso 1 1 calc R U . . .
H11E H 0.544338 0.214510 0.129594 0.082 Uiso 1 1 calc R U . . .
H11F H 0.400244 0.195576 0.100845 0.082 Uiso 1 1 calc R U . . .
C12 C -0.0135(8) 0.3663(5) 0.3836(4) 0.060(2) Uani 1 1 d . . . . .
H12 H -0.089640 0.333532 0.362182 0.072 Uiso 1 1 calc R U . . .
C204 C 0.5996(6) 0.6287(4) 0.3096(4) 0.050(2) Uani 1 1 d . . . . .
H204 H 0.584440 0.664858 0.348706 0.060 Uiso 1 1 calc R U . . .
C210 C 0.8350(7) 0.4221(4) 0.0644(4) 0.0485(18) Uani 1 1 d . . . . .
H210 H 0.917668 0.422932 0.055067 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2587(7) 0.9715(4) 0.9363(3) 0.0475(18) Uani 1 1 d . . . . .
H18A H 0.198268 0.989875 0.915774 0.071 Uiso 1 1 calc R U . . .
H18B H 0.304049 1.011440 0.976044 0.071 Uiso 1 1 calc R U . . .
H18C H 0.215207 0.932427 0.946819 0.071 Uiso 1 1 calc R U . . .
C13 C 0.0747(8) 0.3823(5) 0.3493(4) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.059071 0.357045 0.303468 0.078 Uiso 1 1 calc R U . . .
C211 C 0.7358(8) 0.3673(5) 0.0213(4) 0.057(2) Uani 1 1 d . . . . .
H211 H 0.750236 0.330377 -0.017417 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0633(7) 0.7135(5) 0.8645(4) 0.053(2) Uani 1 1 d . . . . .
H23A H 0.111478 0.744975 0.907062 0.080 Uiso 1 1 calc R U . . .
H23B H 0.018940 0.668543 0.866083 0.080 Uiso 1 1 calc R U . . .
H23C H 0.003393 0.739326 0.853096 0.080 Uiso 1 1 calc R U . . .
C122 C 0.7085(6) 0.1363(5) -0.1014(5) 0.068(3) Uani 1 1 d . . . . .
H12G H 0.670124 0.090332 -0.138022 0.102 Uiso 1 1 calc R U . . .
H12H H 0.782577 0.129313 -0.079576 0.102 Uiso 1 1 calc R U . . .
H12I H 0.731993 0.174423 -0.117263 0.102 Uiso 1 1 calc R U . . .
C19 C 0.3348(8) 0.5834(4) 0.6933(4) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.308616 0.577224 0.648851 0.082 Uiso 1 1 calc R U . . .
H19B H 0.312761 0.536314 0.696696 0.082 Uiso 1 1 calc R U . . .
H19C H 0.424832 0.600806 0.704388 0.082 Uiso 1 1 calc R U . . .
C111 C 0.0661(8) 0.6619(5) 0.1659(4) 0.058(2) Uani 1 1 d . . . . .
H111 H 0.036953 0.704279 0.167325 0.070 Uiso 1 1 calc R U . . .
C110 C 0.0912(8) 0.6104(5) 0.1069(4) 0.057(2) Uani 1 1 d . . . . .
H110 H 0.079886 0.617473 0.067967 0.068 Uiso 1 1 calc R U . . .
C205 C 0.5029(7) 0.5703(5) 0.2695(4) 0.059(2) Uani 1 1 d . . . . .
H205 H 0.421702 0.566575 0.280997 0.071 Uiso 1 1 calc R U . . .
C117 C 0.5601(8) 0.2620(5) -0.2119(5) 0.064(3) Uani 1 1 d . . . . .
H11G H 0.631449 0.247054 -0.195720 0.096 Uiso 1 1 calc R U . . .
H11H H 0.589452 0.303186 -0.223285 0.096 Uiso 1 1 calc R U . . .
H11I H 0.513029 0.220944 -0.250417 0.096 Uiso 1 1 calc R U . . .
H1 H 0.109(6) 0.843(4) 0.841(3) 0.032(18) Uiso 1 1 d . . . . .
H100 H 0.505(6) 0.142(4) -0.180(3) 0.04(2) Uiso 1 1 d . . . . .
H200 H 1.323(6) 0.884(4) 0.423(3) 0.04(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
_geom_angle_publ_flag
C100 W100 C102 83.9(3) . . ?
C100 W100 C101 82.2(3) . . ?
C102 W100 C101 87.1(3) . . ?
C100 W100 N104 102.7(2) . . ?
C102 W100 N104 95.6(2) . . ?
C101 W100 N104 174.6(2) . . ?
C100 W100 N102 102.0(2) . . ?
C102 W100 N102 173.8(2) . . ?
C101 W100 N102 95.4(2) . . ?
N104 W100 N102 81.5(2) . . ?
C100 W100 N100 173.7(2) . . ?
C102 W100 N100 91.6(2) . . ?
C101 W100 N100 93.1(2) . . ?
N104 W100 N100 82.21(19) . . ?
N102 W100 N100 82.57(19) . . ?
C1 W1 C3 81.6(3) . . ?
C1 W1 C2 84.7(3) . . ?
C3 W1 C2 87.7(3) . . ?
C1 W1 N5 103.6(2) . . ?
C3 W1 N5 173.9(2) . . ?
C2 W1 N5 95.9(2) . . ?
C1 W1 N3 101.1(2) . . ?
C3 W1 N3 94.8(3) . . ?
C2 W1 N3 174.0(2) . . ?
N5 W1 N3 81.16(19) . . ?
C1 W1 N1 173.9(2) . . ?
C3 W1 N1 92.9(2) . . ?
C2 W1 N1 92.6(2) . . ?
N5 W1 N1 82.11(19) . . ?
N3 W1 N1 81.88(19) . . ?
C200 W200 C201 82.2(3) . . ?
C200 W200 C202 83.1(3) . . ?
C201 W200 C202 87.7(3) . . ?
C200 W200 N204 104.8(2) . . ?
C201 W200 N204 94.7(2) . . ?
C202 W200 N204 172.0(2) . . ?
C200 W200 N202 100.0(2) . . ?
C201 W200 N202 176.2(2) . . ?
C202 W200 N202 95.6(3) . . ?
N204 W200 N202 81.78(19) . . ?
C200 W200 N200 172.6(2) . . ?
C201 W200 N200 93.5(2) . . ?
C202 W200 N200 90.8(2) . . ?
N204 W200 N200 81.52(18) . . ?
N202 W200 N200 84.59(19) . . ?
C224 N204 N205 108.0(5) . . ?
C224 N204 W200 132.7(4) . . ?
N205 N204 W200 119.3(4) . . ?
C219 N202 N203 107.8(5) . . ?
C219 N202 W200 131.9(5) . . ?
N203 N202 W200 120.3(4) . . ?
C214 N200 N201 106.7(5) . . ?
C214 N200 W200 135.0(4) . . ?
N201 N200 W200 118.0(4) . . ?
C226 N205 N204 108.1(5) . . ?
C226 N205 B200 130.6(5) . . ?
N204 N205 B200 121.4(5) . . ?
C25 N5 N6 107.2(5) . . ?
C25 N5 W1 131.4(4) . . ?
N6 N5 W1 120.3(4) . . ?
C216 N201 N200 110.5(5) . . ?
C216 N201 B200 128.2(5) . . ?
N200 N201 B200 121.2(5) . . ?
C20 N3 N4 106.8(5) . . ?
C20 N3 W1 131.6(4) . . ?
N4 N3 W1 121.6(4) . . ?
C119 N104 N105 107.5(5) . . ?
C119 N104 W100 131.7(5) . . ?
N105 N104 W100 120.3(4) . . ?
C17 N2 N1 108.5(5) . . ?
C17 N2 B1 130.8(5) . . ?
N1 N2 B1 120.5(5) . . ?
C124 N100 N101 106.5(5) . . ?
C124 N100 W100 135.0(4) . . ?
N101 N100 W100 118.5(4) . . ?
C114 N102 N103 107.3(5) . . ?
C114 N102 W100 131.9(5) . . ?
N103 N102 W100 120.6(4) . . ?
C121 N105 N104 108.5(6) . . ?
C121 N105 B100 130.9(6) . . ?
N104 N105 B100 120.4(5) . . ?
C116 N103 N102 108.7(6) . . ?
C116 N103 B100 131.0(6) . . ?
N102 N103 B100 119.7(5) . . ?
C8 N7 C4 118.4(5) . . ?
C15 N1 N2 107.1(5) . . ?
C15 N1 W1 134.2(4) . . ?
N2 N1 W1 118.5(4) . . ?
C27 N6 N5 108.7(5) . . ?
C27 N6 B1 130.7(5) . . ?
N5 N6 B1 120.6(5) . . ?
C222 N203 N202 108.9(6) . . ?
C222 N203 B200 130.7(6) . . ?
N202 N203 B200 120.4(5) . . ?
C126 N101 N100 109.2(5) . . ?
C126 N101 B100 130.2(5) . . ?
N100 N101 B100 120.5(5) . . ?
C203 N206 C207 117.5(5) . . ?
C22 N4 N3 108.6(6) . . ?
C22 N4 B1 131.6(6) . . ?
N3 N4 B1 119.0(5) . . ?
C212 N207 C208 115.9(6) . . ?
C103 N00T C107 119.7(6) . . ?
N7 C8 C7 122.6(6) . . ?
N7 C8 C9 114.4(5) . . ?
C7 C8 C9 123.1(6) . . ?
N101 C126 C125 107.8(6) . . ?
N101 C126 C127 123.8(6) . . ?
C125 C126 C127 128.4(6) . . ?
C216 C215 C214 105.4(6) . . ?
C216 C215 H215 127.3 . . ?
C214 C215 H215 127.3 . . ?
N201 C216 C215 107.2(6) . . ?
N201 C216 C217 122.9(6) . . ?
C215 C216 C217 129.9(6) . . ?
N205 C226 C225 108.1(5) . . ?
N205 C226 C227 122.4(6) . . ?
C225 C226 C227 129.5(6) . . ?
C4 C1 W1 173.3(5) . . ?
C126 C125 C124 106.1(6) . . ?
C126 C125 H125 126.9 . . ?
C124 C125 H125 126.9 . . ?
C112 N013 C108 118.5(7) . . ?
C214 C213 H21A 109.5 . . ?
C214 C213 H21B 109.5 . . ?
H21A C213 H21B 109.5 . . ?
C214 C213 H21C 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
O1 C2 W1 178.3(7) . . ?
N200 C214 C215 110.2(5) . . ?
N200 C214 C213 123.1(6) . . ?
C215 C214 C213 126.7(6) . . ?
C25 C26 C27 106.4(6) . . ?
C25 C26 H26 126.8 . . ?
C27 C26 H26 126.8 . . ?
N206 C203 C204 123.2(6) . . ?
N206 C203 C200 117.1(6) . . ?
C204 C203 C200 119.7(6) . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N7 C4 C5 122.5(6) . . ?
N7 C4 C1 116.1(5) . . ?
C5 C4 C1 121.5(6) . . ?
N203 C222 C220 108.2(6) . . ?
N203 C222 C221 122.6(7) . . ?
C220 C222 C221 129.2(7) . . ?
N8 C9 C10 124.0(7) . . ?
N8 C9 C8 114.6(6) . . ?
C10 C9 C8 121.3(7) . . ?
N202 C219 C220 109.2(6) . . ?
N202 C219 C218 123.2(6) . . ?
C220 C219 C218 127.6(7) . . ?
N00T C103 C104 121.1(6) . . ?
N00T C103 C100 117.9(6) . . ?
C104 C103 C100 120.9(7) . . ?
C103 C100 W100 169.0(5) . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N207 C208 C209 122.9(7) . . ?
N207 C208 C207 115.4(6) . . ?
C209 C208 C207 121.7(6) . . ?
C226 C225 C224 106.5(6) . . ?
C226 C225 H225 126.7 . . ?
C224 C225 H225 126.7 . . ?
O200 C201 W200 173.4(6) . . ?
C17 C16 C15 105.9(6) . . ?
C17 C16 H16 127.1 . . ?
C15 C16 H16 127.1 . . ?
N204 C224 C225 109.3(6) . . ?
N204 C224 C223 122.3(6) . . ?
C225 C224 C223 128.3(6) . . ?
O2 C3 W1 176.9(7) . . ?
C216 C217 H21D 109.5 . . ?
C216 C217 H21E 109.5 . . ?
H21D C217 H21E 109.5 . . ?
C216 C217 H21F 109.5 . . ?
H21D C217 H21F 109.5 . . ?
H21E C217 H21F 109.5 . . ?
C222 C220 C219 105.8(6) . . ?
C222 C220 H220 127.1 . . ?
C219 C220 H220 127.1 . . ?
N5 C25 C26 110.3(6) . . ?
N5 C25 C24 122.0(6) . . ?
C26 C25 C24 127.7(6) . . ?
C116 C115 C114 106.7(7) . . ?
C116 C115 H115 126.7 . . ?
C114 C115 H115 126.7 . . ?
N2 C17 C16 108.8(6) . . ?
N2 C17 C18 123.0(6) . . ?
C16 C17 C18 128.3(6) . . ?
N206 C207 C206 122.1(6) . . ?
N206 C207 C208 116.1(5) . . ?
C206 C207 C208 121.8(6) . . ?
C9 N8 C13 115.5(7) . . ?
C210 C209 C208 119.5(6) . . ?
C210 C209 H209 120.2 . . ?
C208 C209 H209 120.2 . . ?
O100 C101 W100 176.6(6) . . ?
N1 C15 C16 109.8(6) . . ?
N1 C15 C14 121.8(6) . . ?
C16 C15 C14 128.5(6) . . ?
C226 C227 H22A 109.5 . . ?
C226 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C226 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
N100 C124 C125 110.4(6) . . ?
N100 C124 C123 121.6(6) . . ?
C125 C124 C123 128.0(6) . . ?
N00T C107 C106 121.2(7) . . ?
N00T C107 C108 117.5(6) . . ?
C106 C107 C108 121.3(6) . . ?
N6 C27 C26 107.3(6) . . ?
N6 C27 C28 121.7(7) . . ?
C26 C27 C28 131.0(7) . . ?
C203 C200 W200 168.7(5) . . ?
N013 C108 C109 121.5(7) . . ?
N013 C108 C107 117.0(7) . . ?
C109 C108 C107 121.6(6) . . ?
C224 C223 H22D 109.5 . . ?
C224 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C224 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
N102 C114 C115 109.5(7) . . ?
N102 C114 C113 122.2(6) . . ?
C115 C114 C113 128.3(7) . . ?
N105 B100 N103 109.1(6) . . ?
N105 B100 N101 110.0(6) . . ?
N103 B100 N101 109.7(5) . . ?
N105 B100 H100 111(4) . . ?
N103 B100 H100 108(4) . . ?
N101 B100 H100 109(3) . . ?
C110 C109 C108 119.1(7) . . ?
C110 C109 H109 120.5 . . ?
C108 C109 H109 120.5 . . ?
O201 C202 W200 177.3(7) . . ?
C105 C106 C107 119.4(7) . . ?
C105 C106 H106 120.3 . . ?
C107 C106 H106 120.3 . . ?
N103 C116 C115 107.8(6) . . ?
N103 C116 C117 123.0(7) . . ?
C115 C116 C117 129.2(7) . . ?
O101 C102 W100 177.6(6) . . ?
C22 C21 C20 105.8(6) . . ?
C22 C21 H21 127.1 . . ?
C20 C21 H21 127.1 . . ?
C222 C221 H22G 109.5 . . ?
C222 C221 H22H 109.5 . . ?
H22G C221 H22H 109.5 . . ?
C222 C221 H22I 109.5 . . ?
H22G C221 H22I 109.5 . . ?
H22H C221 H22I 109.5 . . ?
N207 C212 C211 125.1(7) . . ?
N207 C212 H212 117.4 . . ?
C211 C212 H212 117.4 . . ?
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 . . ?
N3 C20 C21 109.7(6) . . ?
N3 C20 C19 122.8(6) . . ?
C21 C20 C19 127.4(7) . . ?
C205 C206 C207 119.8(6) . . ?
C205 C206 H206 120.1 . . ?
C207 C206 H206 120.1 . . ?
C121 C120 C119 107.4(7) . . ?
C121 C120 H120 126.3 . . ?
C119 C120 H120 126.3 . . ?
C9 C10 C11 119.3(7) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 117.6(7) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C106 C105 C104 119.2(7) . . ?
C106 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
C120 C121 N105 107.9(7) . . ?
C120 C121 C122 130.7(7) . . ?
N105 C121 C122 121.4(8) . . ?
C124 C123 H12A 109.5 . . ?
C124 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C124 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 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 . . ?
C126 C127 H12D 109.5 . . ?
C126 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C126 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
N104 C119 C120 108.7(7) . . ?
N104 C119 C118 122.8(6) . . ?
C120 C119 C118 128.4(7) . . ?
N4 C22 C21 109.1(6) . . ?
N4 C22 C23 122.4(7) . . ?
C21 C22 C23 128.6(7) . . ?
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 . . ?
C219 C218 H21G 109.5 . . ?
C219 C218 H21H 109.5 . . ?
H21G C218 H21H 109.5 . . ?
C219 C218 H21I 109.5 . . ?
H21G C218 H21I 109.5 . . ?
H21H C218 H21I 109.5 . . ?
N013 C112 C111 124.0(7) . . ?
N013 C112 H112 118.0 . . ?
C111 C112 H112 118.0 . . ?
N203 B200 N205 109.6(5) . . ?
N203 B200 N201 109.2(5) . . ?
N205 B200 N201 108.1(5) . . ?
N203 B200 H200 113(4) . . ?
N205 B200 H200 103(4) . . ?
N201 B200 H200 114(4) . . ?
C105 C104 C103 119.4(7) . . ?
C105 C104 H104 120.3 . . ?
C103 C104 H104 120.3 . . ?
N6 B1 N2 109.9(5) . . ?
N6 B1 N4 107.4(5) . . ?
N2 B1 N4 110.2(5) . . ?
N6 B1 H1 108(3) . . ?
N2 B1 H1 110(3) . . ?
N4 B1 H1 111(3) . . ?
C114 C113 H11A 109.5 . . ?
C114 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C114 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C119 C118 H11D 109.5 . . ?
C119 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C119 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C13 C12 C11 118.3(8) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C205 C204 C203 119.1(7) . . ?
C205 C204 H204 120.5 . . ?
C203 C204 H204 120.5 . . ?
C209 C210 C211 118.4(7) . . ?
C209 C210 H210 120.8 . . ?
C211 C210 H210 120.8 . . ?
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 . . ?
C12 C13 N8 125.1(8) . . ?
C12 C13 H13 117.5 . . ?
N8 C13 H13 117.5 . . ?
C212 C211 C210 118.0(7) . . ?
C212 C211 H211 121.0 . . ?
C210 C211 H211 121.0 . . ?
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 . . ?
C121 C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C121 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 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 . . ?
C112 C111 C110 118.6(8) . . ?
C112 C111 H111 120.7 . . ?
C110 C111 H111 120.7 . . ?
C109 C110 C111 118.3(8) . . ?
C109 C110 H110 120.9 . . ?
C111 C110 H110 120.9 . . ?
C206 C205 C204 118.4(6) . . ?
C206 C205 H205 120.8 . . ?
C204 C205 H205 120.8 . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
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
W100 C100 1.812(6) . ?
W100 C102 1.985(8) . ?
W100 C101 1.999(7) . ?
W100 N104 2.217(5) . ?
W100 N102 2.225(5) . ?
W100 N100 2.288(5) . ?
W1 C1 1.824(6) . ?
W1 C3 1.996(8) . ?
W1 C2 2.019(7) . ?
W1 N5 2.216(5) . ?
W1 N3 2.222(5) . ?
W1 N1 2.293(5) . ?
W200 C200 1.819(6) . ?
W200 C201 1.978(7) . ?
W200 C202 1.996(8) . ?
W200 N204 2.214(5) . ?
W200 N202 2.220(5) . ?
W200 N200 2.293(5) . ?
N204 C224 1.314(8) . ?
N204 N205 1.380(7) . ?
N202 C219 1.330(9) . ?
N202 N203 1.371(7) . ?
N200 C214 1.329(8) . ?
N200 N201 1.363(7) . ?
N205 C226 1.353(8) . ?
N205 B200 1.538(9) . ?
N5 C25 1.332(9) . ?
N5 N6 1.375(7) . ?
N201 C216 1.349(8) . ?
N201 B200 1.552(8) . ?
N3 C20 1.345(9) . ?
N3 N4 1.371(7) . ?
N104 C119 1.335(9) . ?
N104 N105 1.377(7) . ?
N2 C17 1.354(8) . ?
N2 N1 1.381(7) . ?
N2 B1 1.530(8) . ?
N100 C124 1.328(8) . ?
N100 N101 1.372(7) . ?
N102 C114 1.333(9) . ?
N102 N103 1.379(7) . ?
N105 C121 1.359(9) . ?
N105 B100 1.513(10) . ?
N103 C116 1.353(9) . ?
N103 B100 1.521(10) . ?
N7 C8 1.339(8) . ?
N7 C4 1.343(8) . ?
N1 C15 1.340(8) . ?
N6 C27 1.371(9) . ?
N6 B1 1.529(9) . ?
N203 C222 1.348(9) . ?
N203 B200 1.529(9) . ?
N101 C126 1.346(8) . ?
N101 B100 1.549(8) . ?
N206 C203 1.338(8) . ?
N206 C207 1.364(8) . ?
O200 C201 1.157(9) . ?
O100 C101 1.133(9) . ?
N4 C22 1.341(9) . ?
N4 B1 1.547(10) . ?
N207 C212 1.337(10) . ?
N207 C208 1.342(8) . ?
O2 C3 1.147(9) . ?
O1 C2 1.125(9) . ?
N00T C103 1.353(9) . ?
N00T C107 1.355(8) . ?
O201 C202 1.128(9) . ?
C8 C7 1.396(9) . ?
C8 C9 1.494(9) . ?
C126 C125 1.372(9) . ?
C126 C127 1.491(8) . ?
C215 C216 1.390(9) . ?
C215 C214 1.399(9) . ?
C215 H215 0.9300 . ?
C216 C217 1.496(9) . ?
C226 C225 1.366(9) . ?
C226 C227 1.499(8) . ?
O101 C102 1.145(9) . ?
C1 C4 1.443(8) . ?
C125 C124 1.372(9) . ?
C125 H125 0.9300 . ?
N013 C112 1.320(11) . ?
N013 C108 1.337(8) . ?
C213 C214 1.512(8) . ?
C213 H21A 0.9600 . ?
C213 H21B 0.9600 . ?
C213 H21C 0.9600 . ?
C26 C25 1.379(9) . ?
C26 C27 1.381(10) . ?
C26 H26 0.9300 . ?
C203 C204 1.393(9) . ?
C203 C200 1.439(8) . ?
C6 C7 1.383(10) . ?
C6 C5 1.384(9) . ?
C6 H6 0.9300 . ?
C4 C5 1.418(8) . ?
C222 C220 1.380(10) . ?
C222 C221 1.491(10) . ?
C9 N8 1.327(9) . ?
C9 C10 1.351(10) . ?
C219 C220 1.398(10) . ?
C219 C218 1.501(9) . ?
C103 C104 1.393(10) . ?
C103 C100 1.434(9) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C208 C209 1.382(9) . ?
C208 C207 1.478(9) . ?
C225 C224 1.387(9) . ?
C225 H225 0.9300 . ?
C16 C17 1.372(9) . ?
C16 C15 1.390(9) . ?
C16 H16 0.9300 . ?
C224 C223 1.509(9) . ?
C217 H21D 0.9600 . ?
C217 H21E 0.9600 . ?
C217 H21F 0.9600 . ?
C220 H220 0.9300 . ?
C25 C24 1.500(9) . ?
C115 C116 1.375(11) . ?
C115 C114 1.380(10) . ?
C115 H115 0.9300 . ?
C17 C18 1.510(9) . ?
C207 C206 1.388(9) . ?
N8 C13 1.361(10) . ?
C209 C210 1.366(10) . ?
C209 H209 0.9300 . ?
C15 C14 1.501(8) . ?
C227 H22A 0.9600 . ?
C227 H22B 0.9600 . ?
C227 H22C 0.9600 . ?
C124 C123 1.504(8) . ?
C107 C106 1.394(11) . ?
C107 C108 1.460(11) . ?
C27 C28 1.486(9) . ?
C108 C109 1.396(11) . ?
C223 H22D 0.9600 . ?
C223 H22E 0.9600 . ?
C223 H22F 0.9600 . ?
C114 C113 1.495(10) . ?
B100 H100 1.15(6) . ?
C109 C110 1.385(12) . ?
C109 H109 0.9300 . ?
C106 C105 1.382(11) . ?
C106 H106 0.9300 . ?
C116 C117 1.510(9) . ?
C21 C22 1.367(11) . ?
C21 C20 1.376(10) . ?
C21 H21 0.9300 . ?
C221 H22G 0.9600 . ?
C221 H22H 0.9600 . ?
C221 H22I 0.9600 . ?
C212 C211 1.361(11) . ?
C212 H212 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 C19 1.498(10) . ?
C206 C205 1.383(10) . ?
C206 H206 0.9300 . ?
C120 C121 1.356(12) . ?
C120 C119 1.387(10) . ?
C120 H120 0.9300 . ?
C10 C11 1.396(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(11) . ?
C11 H11 0.9300 . ?
C105 C104 1.391(10) . ?
C105 H105 0.9300 . ?
C121 C122 1.484(10) . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C127 H12D 0.9600 . ?
C127 H12E 0.9600 . ?
C127 H12F 0.9600 . ?
C119 C118 1.491(10) . ?
C22 C23 1.511(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C218 H21G 0.9600 . ?
C218 H21H 0.9600 . ?
C218 H21I 0.9600 . ?
C112 C111 1.362(13) . ?
C112 H112 0.9300 . ?
B200 H200 1.07(6) . ?
C104 H104 0.9300 . ?
B1 H1 1.26(6) . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C12 C13 1.338(12) . ?
C12 H12 0.9300 . ?
C204 C205 1.384(10) . ?
C204 H204 0.9300 . ?
C210 C211 1.389(10) . ?
C210 H210 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 H13 0.9300 . ?
C211 H211 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C122 H12G 0.9600 . ?
C122 H12H 0.9600 . ?
C122 H12I 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C111 C110 1.388(10) . ?
C111 H111 0.9300 . ?
C110 H110 0.9300 . ?
C205 H205 0.9300 . ?
C117 H11G 0.9600 . ?
C117 H11H 0.9600 . ?
C117 H11I 0.9600 . ?
