#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:30:43 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239385.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_7239385
loop_
_publ_author_name
'Yu, Tingting'
'Wang, Kun'
'Ma, Huiyuan'
'Pang, Haijun'
'Li, Shaobin'
_publ_section_title
;
 Assembly of co-bimb-polyoxotungstate hybrids: from 1D chain to 3D
 framework influenced by the charge of Keggin anions
;
_journal_issue                   5
_journal_name_full               'RSC Adv.'
_journal_page_first              2235
_journal_paper_doi               10.1039/C3RA45456H
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C48 H45 B Co2 N16 O42 W12'
_chemical_formula_sum            'C48 H45 B Co2 N16 O42 W12'
_chemical_formula_weight         3852.84
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.802(5)
_cell_angle_beta                 103.098(5)
_cell_angle_gamma                112.440(5)
_cell_formula_units_Z            2
_cell_length_a                   13.270(5)
_cell_length_b                   15.060(5)
_cell_length_c                   21.186(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3779(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19648
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.289
_diffrn_reflns_theta_min         0.995
_exptl_absorpt_coefficient_mu    18.706
_exptl_absorpt_correction_T_max  0.016
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.386
_exptl_crystal_description       block
_exptl_crystal_F_000             3430
_refine_diff_density_max         4.034
_refine_diff_density_min         -2.359
_refine_diff_density_rms         0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         13465
_refine_ls_number_restraints     269
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0758P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9245
_reflns_number_total             13465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3ra45456h.txt
_cod_data_source_block           ytt
_cod_database_code               7239385
_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.
;
_shelxl_version_number           2013-2
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
W1 W 0.17981(7) 0.87030(6) -1.93504(3) 0.0207(2) Uani 1 1 d . .
W2 W 0.05527(7) 0.98134(6) -1.83870(3) 0.0195(2) Uani 1 1 d . .
W3 W 0.43259(7) 1.00880(6) -1.84119(3) 0.01894(19) Uani 1 1 d . .
W4 W 0.40404(7) 0.76127(6) -1.68866(3) 0.0226(2) Uani 1 1 d . .
W5 W 0.28921(7) 0.86434(6) -1.60077(3) 0.01869(19) Uani 1 1 d . .
W6 W 0.30532(7) 1.11864(6) -1.74239(3) 0.01669(18) Uani 1 1 d . .
W7 W 0.48882(7) 1.00109(6) -1.66617(3) 0.01709(19) Uani 1 1 d . .
W8 W 0.10196(7) 0.97619(6) -1.67980(3) 0.01874(19) Uani 1 1 d . .
W9 W 0.12639(8) 0.61639(6) -1.79587(4) 0.0280(2) Uani 1 1 d . .
W10 W 0.01117(7) 0.71352(6) -1.70541(4) 0.0246(2) Uani 1 1 d . .
W11 W 0.35220(8) 0.76998(6) -1.86481(4) 0.0256(2) Uani 1 1 d . .
W12 W -0.04580(8) 0.71768(6) -1.86539(4) 0.0269(2) Uani 1 1 d . .
Co1 Co 0.2936(2) 0.77684(19) -1.43723(11) 0.0163(6) Uani 1 1 d . .
Co2 Co 0.8027(2) 1.0299(2) -0.90971(11) 0.0226(6) Uani 1 1 d . .
O1 O 0.6489(12) 1.0484(13) -0.9468(6) 0.042(4) Uani 1 1 d . .
O2 O -0.0386(12) 1.0199(10) -1.8866(6) 0.027(3) Uani 1 1 d . .
O3 O 0.1344(11) 0.8794(9) -2.0173(6) 0.025(3) Uani 1 1 d . .
O4 O 0.6157(11) 1.0888(9) -1.6269(5) 0.022(3) Uani 1 1 d . .
O5 O 0.1075(13) 0.4982(10) -1.8090(7) 0.039(4) Uani 1 1 d . .
O6 O 0.2945(10) 0.8589(9) -1.5186(6) 0.018(3) Uani 1 1 d . U
O7 O 0.1298(12) 0.9584(10) -1.8984(6) 0.028(3) Uani 1 1 d . .
O8 O 0.0363(11) 1.0063(10) -1.6270(6) 0.027(3) Uani 1 1 d . .
O9 O -0.0965(12) 0.6897(11) -1.7897(6) 0.032(4) Uani 1 1 d . .
O10 O -0.0035(13) 0.6091(10) -1.8618(6) 0.036(4) Uani 1 1 d . .
O11 O 0.2560(12) 0.7890(9) -1.9429(6) 0.024(3) Uani 1 1 d . .
O12 O 0.0374(13) 0.6042(10) -1.7341(6) 0.029(4) Uani 1 1 d . .
O13 O 0.4586(12) 0.8957(10) -1.8648(6) 0.029(3) Uani 1 1 d . U
O14 O 0.3614(11) 0.7776(10) -1.6101(6) 0.022(3) Uani 1 1 d . .
O15 O 0.4987(10) 1.0024(9) -1.7532(6) 0.018(3) Uani 1 1 d . U
O16 O -0.0783(12) 0.6601(12) -1.6591(6) 0.040(4) Uani 1 1 d . .
O17 O 0.3760(12) 1.2409(10) -1.7314(6) 0.027(3) Uani 1 1 d . .
O18 O -0.0310(12) 0.8494(10) -1.8505(6) 0.030(3) Uani 1 1 d . .
O19 O 0.2162(10) 0.9479(9) -1.6216(5) 0.021(3) Uani 1 1 d . .
O20 O 0.4078(11) 1.0798(9) -1.6833(6) 0.024(3) Uani 1 1 d . U
O21 O 0.2205(11) 0.6712(9) -1.8519(6) 0.025(3) Uani 1 1 d . U
O22 O 0.1759(10) 1.1066(9) -1.8097(5) 0.018(3) Uani 1 1 d . .
O23 O 0.4304(12) 0.9671(10) -1.5911(6) 0.026(3) Uani 1 1 d . .
O24 O 0.4191(12) 0.7721(9) -1.7751(5) 0.024(3) Uani 1 1 d . .
O25 O 0.5464(12) 1.0950(10) -1.8607(6) 0.030(3) Uani 1 1 d . .
O26 O 0.1218(11) 0.7708(9) -1.7776(6) 0.025(3) Uani 1 1 d . .
O27 O 0.3713(11) 1.0884(9) -1.8083(6) 0.020(3) Uani 1 1 d . U
O28 O 0.2759(10) 0.8773(9) -1.8272(5) 0.017(3) Uani 1 1 d . .
O29 O 0.0541(12) 0.7688(10) -1.9217(6) 0.030(4) Uani 1 1 d . .
O30 O 0.0138(10) 0.9951(9) -1.7589(5) 0.018(3) Uani 1 1 d . .
O31 O 0.2584(13) 0.6634(10) -1.7247(6) 0.030(4) Uani 1 1 d . .
O32 O 0.3243(10) 0.9773(9) -1.9223(5) 0.016(3) Uani 1 1 d . .
O33 O 0.0184(10) 0.8420(9) -1.6969(6) 0.022(3) Uani 1 1 d . .
O34 O 0.2160(11) 1.1028(9) -1.6808(6) 0.022(3) Uani 1 1 d . .
O35 O 0.5225(11) 0.8870(10) -1.6614(5) 0.022(3) Uani 1 1 d . .
O36 O 0.1502(12) 0.7611(9) -1.6398(6) 0.023(3) Uani 1 1 d . .
O37 O 0.4054(15) 0.7021(12) -1.9024(6) 0.040(4) Uani 1 1 d . .
O38 O -0.1725(12) 0.6676(11) -1.9231(7) 0.042(4) Uani 1 1 d . .
O39 O 0.4786(14) 0.6936(12) -1.6620(6) 0.043(4) Uani 1 1 d . .
O40 O 0.1871(10) 0.9490(9) -1.7615(5) 0.015(3) Uani 1 1 d . .
O41 O 0.3156(10) 0.8735(8) -1.7077(5) 0.013(3) Uani 1 1 d . U
C1 C -0.096(2) 0.3115(19) -1.8040(12) 0.049(6) Uani 1 1 d . U
H1A H -0.1021 0.3703 -1.7972 0.059 Uiso 1 1 calc R U
C3 C -0.2038(15) 0.8007(16) -1.4616(9) 0.026(5) Uani 1 1 d . .
H3A H -0.2086 0.7612 -1.4286 0.031 Uiso 1 1 calc R U
C5 C 0.662(3) 0.623(2) -0.6792(15) 0.069(8) Uani 1 1 d . U
H5A H 0.6850 0.6073 -0.6379 0.083 Uiso 1 1 calc R U
C7 C 0.593(3) 0.659(3) -0.8017(19) 0.093(10) Uani 1 1 d . U
H7A H 0.5702 0.6683 -0.8450 0.112 Uiso 1 1 calc R U
C8 C 0.673(2) 0.738(2) -0.7609(16) 0.068(9) Uani 1 1 d . .
C9 C 0.548(4) 0.580(4) -0.789(2) 0.119(9) Uani 1 1 d . U
C10 C 0.711(3) 0.717(3) -0.6932(16) 0.082(11) Uani 1 1 d . .
H10A H 0.7660 0.7653 -0.6612 0.098 Uiso 1 1 calc R U
C11 C 0.711(2) 0.913(2) -0.7405(14) 0.063(8) Uani 1 1 d . .
H11A H 0.6954 0.9177 -0.7002 0.076 Uiso 1 1 calc R U
C12 C -0.170(2) 0.2322(17) -1.8457(11) 0.040(6) Uani 1 1 d . U
H12A H -0.2396 0.2266 -1.8708 0.048 Uiso 1 1 calc R U
C13 C 0.736(2) 0.979(2) -0.7787(10) 0.046(7) Uani 1 1 d . .
H13A H 0.7427 1.0410 -0.7670 0.056 Uiso 1 1 calc R U
C14 C 0.065(3) 0.533(2) -1.5762(14) 0.065(8) Uani 1 1 d . U
H14A H -0.0078 0.4905 -1.5982 0.078 Uiso 1 1 calc R U
C15 C 0.742(2) 0.864(2) -0.8269(13) 0.050(6) Uani 1 1 d . U
H15A H 0.7547 0.8255 -0.8567 0.059 Uiso 1 1 calc R U
C16 C 0.420(2) 0.6535(17) -1.0566(12) 0.042(6) Uani 1 1 d . U
H16A H 0.4389 0.6579 -1.0112 0.051 Uiso 1 1 calc R U
C17 C 0.283(2) 0.399(2) -1.6775(12) 0.063(9) Uani 1 1 d . .
H17A H 0.3535 0.3999 -1.6780 0.075 Uiso 1 1 calc R U
C18 C 0.625(2) 0.8453(15) -0.9979(10) 0.038(6) Uani 1 1 d . .
H18A H 0.5695 0.8475 -0.9782 0.046 Uiso 1 1 calc R U
C19 C 0.7031(19) 0.8040(15) -1.0667(9) 0.032(5) Uani 1 1 d . .
H19A H 0.7144 0.7748 -1.1023 0.038 Uiso 1 1 calc R U
C20 C -0.1903(19) 0.9176(17) -1.5613(10) 0.035(6) Uani 1 1 d . .
H20A H -0.1852 0.9549 -1.5955 0.043 Uiso 1 1 calc R U
C21 C 0.1123(17) 0.7982(16) -1.3733(9) 0.028(5) Uani 1 1 d . .
H21A H 0.1503 0.7913 -1.3323 0.033 Uiso 1 1 calc R U
C22 C -0.433(2) 0.6995(17) -1.4478(11) 0.040(6) Uani 1 1 d . U
H22A H -0.4021 0.6532 -1.4476 0.047 Uiso 1 1 calc R U
C23 C 0.090(2) 0.6015(17) -1.5288(11) 0.038(5) Uani 1 1 d . U
H23A H 0.0381 0.6151 -1.5118 0.045 Uiso 1 1 calc R U
C24 C -0.526(2) 0.6926(18) -1.4272(11) 0.040(6) Uani 1 1 d . .
H24A H -0.5648 0.6433 -1.4055 0.048 Uiso 1 1 calc R U
C25 C 0.3435(17) 0.7210(15) -1.2915(8) 0.023(5) Uani 1 1 d . .
H25A H 0.3911 0.7843 -1.2732 0.028 Uiso 1 1 calc R U
C26 C -0.2853(19) 0.8868(16) -1.5414(10) 0.032(5) Uani 1 1 d . U
H26A H -0.3441 0.9046 -1.5600 0.038 Uiso 1 1 calc R U
C27 C 0.7818(18) 0.8736(15) -1.0215(9) 0.028(5) Uani 1 1 d . .
H27A H 0.8584 0.8995 -1.0198 0.034 Uiso 1 1 calc R U
C28 C -0.4736(16) 0.8249(14) -1.4677(9) 0.021(4) Uani 1 1 d . U
H28A H -0.4709 0.8829 -1.4828 0.025 Uiso 1 1 calc R U
C29 C -0.0963(17) 0.8952(15) -1.5317(9) 0.027(5) Uani 1 1 d . .
H29A H -0.0299 0.9198 -1.5450 0.033 Uiso 1 1 calc R U
C30 C -0.036(2) 0.1942(15) -1.8007(10) 0.038(6) Uani 1 1 d . .
H30A H 0.0072 0.1587 -1.7877 0.046 Uiso 1 1 calc R U
C31 C 0.1898(17) 0.3367(15) -1.7197(9) 0.027(5) Uani 1 1 d . U
H31A H 0.1936 0.2882 -1.7461 0.032 Uiso 1 1 calc R U
C32 C 0.0809(17) 0.4098(15) -1.6808(9) 0.025(5) Uani 1 1 d . .
H32A H 0.0117 0.4132 -1.6830 0.030 Uiso 1 1 calc R U
C33 C 0.319(2) 0.5872(16) -1.0896(10) 0.045(6) Uani 1 1 d . .
H33A H 0.2716 0.5451 -1.0675 0.053 Uiso 1 1 calc R U
C34 C 0.2362(18) 0.5980(16) -1.3593(9) 0.031(5) Uani 1 1 d . .
H34A H 0.1935 0.5590 -1.3987 0.038 Uiso 1 1 calc R U
C35 C 0.0893(18) 0.3431(15) -1.7244(9) 0.024(5) Uani 1 1 d . .
C36 C -0.2944(17) 0.8254(15) -1.4905(9) 0.025(5) Uani 1 1 d . .
C37 C 0.2413(17) 0.6064(14) -1.5445(9) 0.025(4) Uani 1 1 d . U
H37A H 0.3180 0.6241 -1.5404 0.030 Uiso 1 1 calc R U
C38 C 0.0679(18) 0.8068(15) -1.4742(9) 0.028(5) Uani 1 1 d . .
H38A H 0.0699 0.8095 -1.5177 0.034 Uiso 1 1 calc R U
C39 C 0.4622(15) 0.7115(13) -1.1534(9) 0.020(4) Uani 1 1 d . .
H39A H 0.5101 0.7536 -1.1752 0.024 Uiso 1 1 calc R U
C40 C 0.2743(18) 0.4656(15) -1.6313(10) 0.030(5) Uani 1 1 d . U
H40A H 0.3380 0.5053 -1.5990 0.036 Uiso 1 1 calc R U
C41 C 0.0203(16) 0.8154(14) -1.3851(9) 0.024(4) Uani 1 1 d . U
H41A H -0.0159 0.8243 -1.3541 0.029 Uiso 1 1 calc R U
C42 C 0.360(2) 0.6475(15) -1.1871(8) 0.028(5) Uani 1 1 d . .
C43 C -0.1058(16) 0.8377(15) -1.4842(9) 0.023(5) Uani 1 1 d . .
C44 C 0.4974(19) 0.7152(15) -1.0854(9) 0.027(5) Uani 1 1 d . .
C45 C 0.1768(17) 0.4709(14) -1.6341(9) 0.021(4) Uani 1 1 d . .
C46 C 0.286(2) 0.5818(14) -1.1558(9) 0.029(5) Uani 1 1 d . .
H46A H 0.2162 0.5360 -1.1797 0.035 Uiso 1 1 calc R U
C47 C 0.2496(17) 0.5637(15) -1.3013(9) 0.026(5) Uani 1 1 d . U
H47A H 0.2187 0.4999 -1.2931 0.031 Uiso 1 1 calc R U
C48 C 0.575(3) 0.552(3) -0.7287(16) 0.083(9) Uani 1 1 d . U
H48A H 0.5373 0.4891 -0.7205 0.099 Uiso 1 1 calc R U
N1 N -0.1299(15) 0.1604(12) -1.8471(7) 0.028(4) Uani 1 1 d . .
N2 N 0.2917(14) 0.6953(12) -1.3539(7) 0.022(4) Uani 1 1 d . .
N3 N 0.3199(12) 0.6453(11) -1.2567(7) 0.019(4) Uani 1 1 d . .
N5 N 0.6016(15) 0.7828(12) -1.0516(8) 0.028(4) Uani 1 1 d . U
N6 N 0.7334(15) 0.9033(12) -0.9759(7) 0.029(4) Uani 1 1 d . .
N7 N -0.3938(13) 0.7878(11) -1.4685(7) 0.021(4) Uani 1 1 d . U
N8 N 0.1445(13) 0.7918(11) -1.4293(7) 0.020(4) Uani 1 1 d . .
N9 N -0.0133(14) 0.8178(12) -1.4511(8) 0.027(4) Uani 1 1 d . .
N11 N 0.2046(12) 0.6501(11) -1.5079(7) 0.014(3) Uani 1 1 d . U
N12 N 0.1632(14) 0.5349(11) -1.5883(7) 0.024(4) Uani 1 1 d . .
N13 N 0.7142(18) 0.8360(16) -0.7744(9) 0.045(5) Uani 1 1 d . .
N14 N 0.751(2) 0.9544(15) -0.8347(8) 0.052(6) Uani 1 1 d . U
N15 N -0.0079(14) 0.2854(12) -1.7732(8) 0.027(4) Uani 1 1 d . U
N16 N -0.5531(13) 0.7689(11) -1.4434(7) 0.018(3) Uani 1 1 d . U
N4 N 0.446(3) 0.518(2) -0.8356(16) 0.147(6) Uani 1 1 d G U
C6 C 0.442(3) 0.490(2) -0.9000(18) 0.149(6) Uani 1 1 d G U
H6A H 0.5033 0.5043 -0.9177 0.179 Uiso 1 1 calc R U
N10 N 0.329(3) 0.438(2) -0.9331(13) 0.152(6) Uani 1 1 d G U
C4 C 0.263(3) 0.434(2) -0.8891(19) 0.149(6) Uani 1 1 d G U
H4A H 0.1852 0.4029 -0.8984 0.178 Uiso 1 1 calc R U
C2 C 0.336(3) 0.483(2) -0.8289(16) 0.151(6) Uani 1 1 d G U
H2A H 0.3147 0.4913 -0.7909 0.181 Uiso 1 1 calc R U
B1 B 0.2248(19) 0.8667(16) -1.7690(10) 0.020 Uiso 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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
O3 W1 O29 101.8(6) . .
O3 W1 O11 98.9(5) . .
O29 W1 O11 92.9(6) . .
O3 W1 O7 99.0(5) . .
O29 W1 O7 88.1(6) . .
O11 W1 O7 161.4(5) . .
O3 W1 O32 94.3(6) . .
O29 W1 O32 163.8(5) . .
O11 W1 O32 86.4(6) . .
O7 W1 O32 87.4(6) . .
O3 W1 O28 168.6(6) . .
O29 W1 O28 89.3(5) . .
O11 W1 O28 77.5(4) . .
O7 W1 O28 83.9(4) . .
O32 W1 O28 74.7(5) . .
O2 W2 O18 100.1(6) . .
O2 W2 O7 101.8(6) . .
O18 W2 O7 88.1(6) . .
O2 W2 O22 96.8(6) . .
O18 W2 O22 163.1(5) . .
O7 W2 O22 89.1(6) . .
O2 W2 O30 96.3(6) . .
O18 W2 O30 90.3(6) . .
O7 W2 O30 161.9(5) . .
O22 W2 O30 87.3(5) . .
O2 W2 O40 170.9(5) . .
O18 W2 O40 86.1(5) . .
O7 W2 O40 85.0(5) . .
O22 W2 O40 77.0(4) . .
O30 W2 O40 76.9(4) . .
O25 W3 O27 100.3(6) . .
O25 W3 O32 100.1(6) . .
O27 W3 O32 91.7(5) . .
O25 W3 O15 100.3(6) . .
O27 W3 O15 87.2(5) . .
O32 W3 O15 159.4(6) . .
O25 W3 O13 98.1(6) . .
O27 W3 O13 161.5(6) . .
O32 W3 O13 87.3(5) . .
O15 W3 O13 87.3(5) . .
O25 W3 O28 172.0(5) . .
O27 W3 O28 86.5(5) . .
O32 W3 O28 75.1(5) . .
O15 W3 O28 84.3(5) . .
O13 W3 O28 75.4(5) . .
O39 W4 O31 101.0(7) . .
O39 W4 O24 101.9(6) . .
O31 W4 O24 87.5(6) . .
O39 W4 O35 98.8(7) . .
O31 W4 O35 160.1(5) . .
O24 W4 O35 89.1(6) . .
O39 W4 O14 97.7(6) . .
O31 W4 O14 89.4(6) . .
O24 W4 O14 160.4(5) . .
O35 W4 O14 87.2(6) . .
O39 W4 O41 169.9(5) . .
O31 W4 O41 86.0(5) . .
O24 W4 O41 85.5(4) . .
O35 W4 O41 74.2(4) . .
O14 W4 O41 75.0(4) . .
O6 W5 O19 102.2(5) . .
O6 W5 O23 97.9(6) . .
O19 W5 O23 90.6(6) . .
O6 W5 O36 101.2(6) . .
O19 W5 O36 87.5(5) . .
O23 W5 O36 160.7(5) . .
O6 W5 O14 97.0(5) . .
O19 W5 O14 160.7(5) . .
O23 W5 O14 87.5(6) . .
O36 W5 O14 88.0(6) . .
O6 W5 O41 169.7(5) . .
O19 W5 O41 85.5(5) . .
O23 W5 O41 75.0(5) . .
O36 W5 O41 85.8(5) . .
O14 W5 O41 75.5(4) . .
O17 W6 O20 101.8(6) . .
O17 W6 O22 99.4(6) . .
O20 W6 O22 158.7(5) . .
O17 W6 O34 100.9(6) . .
O20 W6 O34 90.2(5) . .
O22 W6 O34 88.4(5) . .
O17 W6 O27 98.0(6) . .
O20 W6 O27 85.1(5) . .
O22 W6 O27 89.3(5) . .
O34 W6 O27 161.0(5) . .
O17 W6 O40 173.8(5) . .
O20 W6 O40 83.8(5) . .
O22 W6 O40 75.2(5) . .
O34 W6 O40 76.1(5) . .
O27 W6 O40 85.0(5) . .
O4 W7 O20 98.0(6) . .
O4 W7 O15 101.1(6) . .
O20 W7 O15 87.8(5) . .
O4 W7 O23 98.0(6) . .
O20 W7 O23 89.2(5) . .
O15 W7 O23 161.0(6) . .
O4 W7 O35 101.2(6) . .
O20 W7 O35 160.8(6) . .
O15 W7 O35 89.9(5) . .
O23 W7 O35 86.7(5) . .
O4 W7 O41 172.9(5) . .
O20 W7 O41 85.1(5) . .
O15 W7 O41 85.4(5) . .
O23 W7 O41 75.7(5) . .
O35 W7 O41 75.7(5) . .
O8 W8 O33 99.9(6) . .
O8 W8 O30 97.9(5) . .
O33 W8 O30 91.2(5) . .
O8 W8 O19 102.0(5) . .
O33 W8 O19 86.3(5) . .
O30 W8 O19 160.1(5) . .
O8 W8 O34 99.8(6) . .
O33 W8 O34 160.3(5) . .
O30 W8 O34 87.4(5) . .
O19 W8 O34 88.3(6) . .
O8 W8 O40 172.5(5) . .
O33 W8 O40 84.3(5) . .
O30 W8 O40 75.7(4) . .
O19 W8 O40 84.4(5) . .
O34 W8 O40 76.4(5) . .
O5 W9 O21 100.3(7) . .
O5 W9 O31 100.2(6) . .
O21 W9 O31 88.0(6) . .
O5 W9 O10 97.6(6) . .
O21 W9 O10 90.5(6) . .
O31 W9 O10 162.2(6) . .
O5 W9 O12 98.6(7) . .
O21 W9 O12 161.2(5) . .
O31 W9 O12 88.7(6) . .
O10 W9 O12 87.0(6) . .
O5 W9 O26 170.8(7) . .
O21 W9 O26 86.8(5) . .
O31 W9 O26 85.8(5) . .
O10 W9 O26 76.4(5) . .
O12 W9 O26 74.4(5) . .
O16 W10 O36 99.6(6) . .
O16 W10 O33 101.0(7) . .
O36 W10 O33 86.3(5) . .
O16 W10 O12 99.4(7) . .
O36 W10 O12 91.4(5) . .
O33 W10 O12 159.6(6) . .
O16 W10 O9 99.9(6) . .
O36 W10 O9 160.4(6) . .
O33 W10 O9 88.1(5) . .
O12 W10 O9 87.3(6) . .
O16 W10 O26 173.4(6) . .
O36 W10 O26 85.2(5) . .
O33 W10 O26 83.8(5) . .
O12 W10 O26 75.8(5) . .
O9 W10 O26 75.5(5) . .
O37 W11 O13 100.7(7) . .
O37 W11 O21 100.7(7) . .
O13 W11 O21 158.6(5) . .
O37 W11 O24 101.8(6) . .
O13 W11 O24 91.0(6) . .
O21 W11 O24 86.3(6) . .
O37 W11 O11 98.0(6) . .
O13 W11 O11 87.9(6) . .
O21 W11 O11 87.5(6) . .
O24 W11 O11 160.1(5) . .
O37 W11 O28 171.1(5) . .
O13 W11 O28 74.8(5) . .
O21 W11 O28 83.9(5) . .
O24 W11 O28 86.1(4) . .
O11 W11 O28 74.4(4) . .
O38 W12 O9 99.5(7) . .
O38 W12 O10 99.9(7) . .
O9 W12 O10 90.1(6) . .
O38 W12 O18 100.9(6) . .
O9 W12 O18 90.6(6) . .
O10 W12 O18 158.7(6) . .
O38 W12 O29 99.7(7) . .
O9 W12 O29 160.8(6) . .
O10 W12 O29 88.1(6) . .
O18 W12 O29 84.2(6) . .
O38 W12 O26 172.8(6) . .
O9 W12 O26 74.9(5) . .
O10 W12 O26 75.9(5) . .
O18 W12 O26 83.8(5) . .
O29 W12 O26 86.1(5) . .
N16 Co1 N8 177.3(6) 1_655 .
N16 Co1 N11 88.8(6) 1_655 .
N8 Co1 N11 93.7(6) . .
N16 Co1 O4 90.8(5) 1_655 2_672
N8 Co1 O4 86.6(6) . 2_672
N11 Co1 O4 175.1(5) . 2_672
N16 Co1 O6 90.8(5) 1_655 .
N8 Co1 O6 88.3(5) . .
N11 Co1 O6 86.6(5) . .
O4 Co1 O6 88.5(5) 2_672 .
N16 Co1 N2 89.9(6) 1_655 .
N8 Co1 N2 90.9(6) . .
N11 Co1 N2 94.1(6) . .
O4 Co1 N2 90.8(5) 2_672 .
O6 Co1 N2 179.0(5) . .
N14 Co2 N6 92.2(7) . .
N14 Co2 N1 90.1(7) . 1_666
N6 Co2 N1 177.2(6) . 1_666
N14 Co2 O2 93.5(8) . 1_656
N6 Co2 O2 90.8(6) . 1_656
N1 Co2 O2 90.6(6) 1_666 1_656
N14 Co2 O1 95.4(8) . .
N6 Co2 O1 87.3(6) . .
N1 Co2 O1 90.9(6) 1_666 .
O2 Co2 O1 171.0(5) 1_656 .
N14 Co2 O3 175.1(6) . 2_672
N6 Co2 O3 92.6(6) . 2_672
N1 Co2 O3 85.1(6) 1_666 2_672
O2 Co2 O3 85.6(5) 1_656 2_672
O1 Co2 O3 85.7(5) . 2_672
W2 O2 Co2 150.0(8) . 1_454
W1 O3 Co2 138.5(7) . 2_672
W7 O4 Co1 147.5(7) . 2_672
W5 O6 Co1 148.7(7) . .
W2 O7 W1 146.9(8) . .
W12 O9 W10 120.2(7) . .
W12 O10 W9 119.4(7) . .
W1 O11 W11 119.4(6) . .
W10 O12 W9 119.7(7) . .
W11 O13 W3 121.1(7) . .
W4 O14 W5 120.8(6) . .
W7 O15 W3 148.1(7) . .
W2 O18 W12 150.5(8) . .
W5 O19 W8 148.9(7) . .
W7 O20 W6 150.1(7) . .
W11 O21 W9 149.1(7) . .
W6 O22 W2 119.0(6) . .
W5 O23 W7 120.0(6) . .
W4 O24 W11 149.0(8) . .
B1 O26 W10 128.0(10) . .
B1 O26 W9 123.8(11) . .
W10 O26 W9 90.1(5) . .
B1 O26 W12 125.6(10) . .
W10 O26 W12 89.3(5) . .
W9 O26 W12 88.2(4) . .
W3 O27 W6 148.6(7) . .
B1 O28 W1 125.2(10) . .
B1 O28 W3 127.2(11) . .
W1 O28 W3 90.0(4) . .
B1 O28 W11 125.2(10) . .
W1 O28 W11 88.7(4) . .
W3 O28 W11 88.6(4) . .
W1 O29 W12 147.5(7) . .
W8 O30 W2 118.3(6) . .
W4 O31 W9 147.0(7) . .
W3 O32 W1 120.1(6) . .
W8 O33 W10 150.6(7) . .
W6 O34 W8 119.2(6) . .
W4 O35 W7 120.2(6) . .
W5 O36 W10 148.7(7) . .
B1 O40 W2 126.2(10) . .
B1 O40 W8 126.1(11) . .
W2 O40 W8 89.1(4) . .
B1 O40 W6 126.3(11) . .
W2 O40 W6 88.8(4) . .
W8 O40 W6 88.2(4) . .
B1 O41 W7 127.2(11) . .
B1 O41 W5 124.7(10) . .
W7 O41 W5 89.4(4) . .
B1 O41 W4 125.2(10) . .
W7 O41 W4 89.9(4) . .
W5 O41 W4 88.7(4) . .
C12 C1 N15 104(2) . .
C12 C1 H1A 127.8 . .
N15 C1 H1A 127.8 . .
C43 C3 C36 117.9(18) . .
C43 C3 H3A 121.1 . .
C36 C3 H3A 121.1 . .
C10 C5 C48 119(3) . .
C10 C5 H5A 120.5 . .
C48 C5 H5A 120.5 . .
C9 C7 C8 128(4) . .
C9 C7 H7A 116.1 . .
C8 C7 H7A 116.1 . .
C7 C8 N13 127(3) . .
C7 C8 C10 113(3) . .
N13 C8 C10 119(3) . .
C7 C9 C48 124(5) . .
C7 C9 N4 115(4) . .
C48 C9 N4 119(5) . .
C5 C10 C8 119(3) . .
C5 C10 H10A 120.7 . .
C8 C10 H10A 120.7 . .
C13 C11 N13 102(2) . .
C13 C11 H11A 129.0 . .
N13 C11 H11A 129.0 . .
C1 C12 N1 112(2) . .
C1 C12 H12A 123.8 . .
N1 C12 H12A 123.8 . .
C11 C13 N14 118(3) . .
C11 C13 C15 77(2) . .
N14 C13 C15 41.0(13) . .
C11 C13 H13A 121.0 . .
N14 C13 H13A 121.0 . .
C15 C13 H13A 161.6 . .
C23 C14 N12 109(3) . .
C23 C14 H14A 125.6 . .
N12 C14 H14A 125.6 . .
N13 C15 N14 114(2) . .
N13 C15 C13 73.7(18) . .
N14 C15 C13 40.1(13) . .
N13 C15 H15A 123.2 . .
N14 C15 H15A 123.2 . .
C13 C15 H15A 162.8 . .
C33 C16 C44 124(2) . .
C33 C16 H16A 117.9 . .
C44 C16 H16A 117.9 . .
C31 C17 C40 119(2) . .
C31 C17 H17A 120.4 . .
C40 C17 H17A 120.4 . .
N6 C18 N5 114(2) . .
N6 C18 H18A 123.1 . .
N5 C18 H18A 123.1 . .
C27 C19 N5 107.7(17) . .
C27 C19 H19A 126.2 . .
N5 C19 H19A 126.2 . .
C26 C20 C29 122(2) . .
C26 C20 H20A 118.9 . .
C29 C20 H20A 118.9 . .
C41 C21 N8 110.6(16) . .
C41 C21 H21A 124.7 . .
N8 C21 H21A 124.7 . .
N7 C22 C24 106(2) . .
N7 C22 H22A 127.0 . .
C24 C22 H22A 127.0 . .
C14 C23 N11 110(2) . .
C14 C23 H23A 125.1 . .
N11 C23 H23A 125.1 . .
N16 C24 C22 110(2) . .
N16 C24 H24A 125.2 . .
C22 C24 H24A 125.2 . .
N2 C25 N3 112.6(18) . .
N2 C25 H25A 123.7 . .
N3 C25 H25A 123.7 . .
C20 C26 C36 118(2) . .
C20 C26 H26A 120.8 . .
C36 C26 H26A 120.8 . .
C19 C27 N6 110.8(19) . .
C19 C27 H27A 124.6 . .
N6 C27 H27A 124.6 . .
N16 C28 N7 111.6(17) . .
N16 C28 H28A 124.2 . .
N7 C28 H28A 124.2 . .
C43 C29 C20 119(2) . .
C43 C29 H29A 120.6 . .
C20 C29 H29A 120.6 . .
N1 C30 N15 113.9(19) . .
N1 C30 H30A 123.1 . .
N15 C30 H30A 123.1 . .
C17 C31 C35 121(2) . .
C17 C31 H31A 119.7 . .
C35 C31 H31A 119.7 . .
C45 C32 C35 119.4(18) . .
C45 C32 H32A 120.3 . .
C35 C32 H32A 120.3 . .
C16 C33 C46 120(2) . .
C16 C33 H33A 120.2 . .
C46 C33 H33A 120.2 . .
C47 C34 N2 112.7(18) . .
C47 C34 H34A 123.7 . .
N2 C34 H34A 123.7 . .
C31 C35 C32 120(2) . .
C31 C35 N15 121.9(17) . .
C32 C35 N15 118.2(18) . .
C3 C36 N7 118.3(17) . .
C3 C36 C26 120(2) . .
N7 C36 C26 121.5(17) . .
N11 C37 N12 115.8(18) . .
N11 C37 H37A 122.1 . .
N12 C37 H37A 122.1 . .
N8 C38 N9 113.5(17) . .
N8 C38 H38A 123.2 . .
N9 C38 H38A 123.2 . .
C42 C39 C44 120(2) . .
C42 C39 H39A 119.8 . .
C44 C39 H39A 119.8 . .
C45 C40 C17 121(2) . .
C45 C40 H40A 119.7 . .
C17 C40 H40A 119.7 . .
C21 C41 N9 108.1(17) . .
C21 C41 H41A 125.9 . .
N9 C41 H41A 125.9 . .
C39 C42 C46 121.3(18) . .
C39 C42 N3 121(2) . .
C46 C42 N3 117.3(19) . .
C29 C43 C3 122.4(17) . .
C29 C43 N9 120.8(19) . .
C3 C43 N9 116.7(17) . .
C16 C44 N5 124.3(19) . .
C16 C44 C39 116(2) . .
N5 C44 C39 120(2) . .
C40 C45 C32 119.9(18) . .
C40 C45 N12 122.6(19) . .
C32 C45 N12 117.4(16) . .
C33 C46 C42 118(2) . .
C33 C46 H46A 120.9 . .
C42 C46 H46A 120.9 . .
C34 C47 N3 104.3(19) . .
C34 C47 H47A 127.8 . .
N3 C47 H47A 127.8 . .
C9 C48 C5 117(4) . .
C9 C48 H48A 121.4 . .
C5 C48 H48A 121.4 . .
C30 N1 C12 103.3(17) . .
C30 N1 Co2 127.3(13) . 1_444
C12 N1 Co2 129.4(14) . 1_444
C25 N2 C34 104.1(15) . .
C25 N2 Co1 132.4(14) . .
C34 N2 Co1 123.5(12) . .
C25 N3 C47 106.3(16) . .
C25 N3 C42 127.4(16) . .
C47 N3 C42 126.2(17) . .
C18 N5 C44 126.9(19) . .
C18 N5 C19 105.6(18) . .
C44 N5 C19 127.5(17) . .
C18 N6 C27 102.1(17) . .
C18 N6 Co2 127.0(16) . .
C27 N6 Co2 128.6(15) . .
C22 N7 C28 106.1(18) . .
C22 N7 C36 123.8(17) . .
C28 N7 C36 129.9(17) . .
C38 N8 C21 103.7(15) . .
C38 N8 Co1 129.6(13) . .
C21 N8 Co1 126.4(11) . .
C38 N9 C41 103.9(16) . .
C38 N9 C43 129.1(17) . .
C41 N9 C43 126.7(16) . .
C37 N11 C23 103.4(17) . .
C37 N11 Co1 130.3(14) . .
C23 N11 Co1 126.1(13) . .
C37 N12 C14 102.3(18) . .
C37 N12 C45 129.1(17) . .
C14 N12 C45 128.5(19) . .
C15 N13 C11 107(2) . .
C15 N13 C8 126(3) . .
C11 N13 C8 126(2) . .
C13 N14 C15 99(2) . .
C13 N14 Co2 134.3(18) . .
C15 N14 Co2 126.0(16) . .
C30 N15 C1 105.6(18) . .
C30 N15 C35 127.7(17) . .
C1 N15 C35 126.7(18) . .
C28 N16 C24 106.0(16) . .
C28 N16 Co1 130.3(13) . 1_455
C24 N16 Co1 123.3(14) . 1_455
C2 N4 C6 108.0 . .
C2 N4 C9 128(4) . .
C6 N4 C9 123(4) . .
N10 C6 N4 108.0 . .
N10 C6 H6A 126.0 . .
N4 C6 H6A 126.0 . .
C6 N10 C4 108.0 . .
C2 C4 N10 108.0 . .
C2 C4 H4A 126.0 . .
N10 C4 H4A 126.0 . .
C4 C2 N4 108.0 . .
C4 C2 H2A 126.0 . .
N4 C2 H2A 126.0 . .
O40 B1 O28 108.8(15) . .
O40 B1 O41 109.3(14) . .
O28 B1 O41 108.3(15) . .
O40 B1 O26 108.1(15) . .
O28 B1 O26 112.2(15) . .
O41 B1 O26 110.1(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O3 1.739(12) .
W1 O29 1.869(16) .
W1 O11 1.886(12) .
W1 O7 1.909(13) .
W1 O32 1.930(13) .
W1 O28 2.328(11) .
W2 O2 1.713(11) .
W2 O18 1.850(15) .
W2 O7 1.870(14) .
W2 O22 1.917(13) .
W2 O30 1.922(11) .
W2 O40 2.319(11) .
W3 O25 1.720(16) .
W3 O27 1.879(12) .
W3 O32 1.885(10) .
W3 O15 1.894(11) .
W3 O13 1.935(13) .
W3 O28 2.346(14) .
W4 O39 1.700(13) .
W4 O31 1.891(16) .
W4 O24 1.892(11) .
W4 O35 1.907(15) .
W4 O14 1.914(12) .
W4 O41 2.396(11) .
W5 O6 1.731(12) .
W5 O19 1.869(12) .
W5 O23 1.882(15) .
W5 O36 1.882(14) .
W5 O14 1.920(11) .
W5 O41 2.370(11) .
W6 O17 1.697(14) .
W6 O20 1.908(12) .
W6 O22 1.912(11) .
W6 O34 1.915(13) .
W6 O27 1.935(12) .
W6 O40 2.395(12) .
W7 O4 1.694(14) .
W7 O20 1.874(12) .
W7 O15 1.879(12) .
W7 O23 1.923(13) .
W7 O35 1.934(11) .
W7 O41 2.314(12) .
W8 O8 1.711(12) .
W8 O33 1.873(13) .
W8 O30 1.911(11) .
W8 O19 1.917(11) .
W8 O34 1.934(13) .
W8 O40 2.374(11) .
W9 O5 1.705(14) .
W9 O21 1.896(14) .
W9 O31 1.906(13) .
W9 O10 1.920(13) .
W9 O12 1.922(14) .
W9 O26 2.371(12) .
W10 O16 1.693(15) .
W10 O36 1.901(13) .
W10 O33 1.901(13) .
W10 O12 1.916(12) .
W10 O9 1.943(13) .
W10 O26 2.319(14) .
W11 O37 1.711(12) .
W11 O13 1.880(15) .
W11 O21 1.897(14) .
W11 O24 1.901(11) .
W11 O11 1.950(11) .
W11 O28 2.409(11) .
W12 O38 1.713(14) .
W12 O9 1.874(13) .
W12 O10 1.920(13) .
W12 O18 1.926(14) .
W12 O29 1.942(16) .
W12 O26 2.392(12) .
Co1 N16 2.115(15) 1_655
Co1 N8 2.118(15) .
Co1 N11 2.140(14) .
Co1 O4 2.148(13) 2_672
Co1 O6 2.153(12) .
Co1 N2 2.182(15) .
Co2 N14 2.07(2) .
Co2 N6 2.086(16) .
Co2 N1 2.092(15) 1_666
Co2 O2 2.116(13) 1_656
Co2 O1 2.141(13) .
Co2 O3 2.190(14) 2_672
O2 Co2 2.116(13) 1_454
O3 Co2 2.190(14) 2_672
O4 Co1 2.148(13) 2_672
O26 B1 1.53(3) .
O28 B1 1.52(2) .
O40 B1 1.52(2) .
O41 B1 1.53(2) .
C1 C12 1.35(3) .
C1 N15 1.40(3) .
C1 H1A 0.9300 .
C3 C43 1.41(3) .
C3 C36 1.41(2) .
C3 H3A 0.9300 .
C5 C10 1.38(4) .
C5 C48 1.42(4) .
C5 H5A 0.9300 .
C7 C9 1.19(5) .
C7 C8 1.36(4) .
C7 H7A 0.9300 .
C8 N13 1.42(4) .
C8 C10 1.50(4) .
C9 C48 1.36(5) .
C9 N4 1.43(5) .
C10 H10A 0.9300 .
C11 C13 1.28(4) .
C11 N13 1.37(3) .
C11 H11A 0.9300 .
C12 N1 1.37(3) .
C12 H12A 0.9300 .
C13 N14 1.31(3) .
C13 C15 2.01(4) .
C13 H13A 0.9300 .
C14 C23 1.30(3) .
C14 N12 1.38(3) .
C14 H14A 0.9300 .
C15 N13 1.29(3) .
C15 N14 1.34(3) .
C15 H15A 0.9300 .
C16 C33 1.34(3) .
C16 C44 1.37(3) .
C16 H16A 0.9300 .
C17 C31 1.33(3) .
C17 C40 1.43(3) .
C17 H17A 0.9300 .
C18 N6 1.33(3) .
C18 N5 1.35(3) .
C18 H18A 0.9300 .
C19 C27 1.33(3) .
C19 N5 1.38(3) .
C19 H19A 0.9300 .
C20 C26 1.34(3) .
C20 C29 1.43(3) .
C20 H20A 0.9300 .
C21 C41 1.32(2) .
C21 N8 1.36(2) .
C21 H21A 0.9300 .
C22 N7 1.36(3) .
C22 C24 1.37(3) .
C22 H22A 0.9300 .
C23 N11 1.37(3) .
C23 H23A 0.9300 .
C24 N16 1.36(2) .
C24 H24A 0.9300 .
C25 N2 1.31(2) .
C25 N3 1.35(2) .
C25 H25A 0.9300 .
C26 C36 1.44(3) .
C26 H26A 0.9300 .
C27 N6 1.42(3) .
C27 H27A 0.9300 .
C28 N16 1.30(2) .
C28 N7 1.38(2) .
C28 H28A 0.9300 .
C29 C43 1.34(3) .
C29 H29A 0.9300 .
C30 N1 1.31(2) .
C30 N15 1.35(2) .
C30 H30A 0.9300 .
C31 C35 1.36(3) .
C31 H31A 0.9300 .
C32 C45 1.39(3) .
C32 C35 1.40(3) .
C32 H32A 0.9300 .
C33 C46 1.36(3) .
C33 H33A 0.9300 .
C34 C47 1.35(3) .
C34 N2 1.35(3) .
C34 H34A 0.9300 .
C35 N15 1.40(3) .
C36 N7 1.41(3) .
C37 N11 1.29(2) .
C37 N12 1.32(2) .
C37 H37A 0.9300 .
C38 N8 1.32(2) .
C38 N9 1.34(2) .
C38 H38A 0.9300 .
C39 C42 1.34(3) .
C39 C44 1.40(2) .
C39 H39A 0.9300 .
C40 C45 1.31(3) .
C40 H40A 0.9300 .
C41 N9 1.37(2) .
C41 H41A 0.9300 .
C42 C46 1.41(3) .
C42 N3 1.44(2) .
C43 N9 1.41(2) .
C44 N5 1.37(3) .
C45 N12 1.43(2) .
C46 H46A 0.9300 .
C47 N3 1.39(2) .
C47 H47A 0.9300 .
C48 H48A 0.9300 .
N1 Co2 2.092(15) 1_444
N16 Co1 2.115(15) 1_455
N4 C2 1.396(19) .
N4 C6 1.396(19) .
C6 N10 1.40(2) .
C6 H6A 0.9300 .
N10 C4 1.396(19) .
C4 C2 1.396(19) .
C4 H4A 0.9300 .
C2 H2A 0.9300 .
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
1 0.000 0.500 0.000 159.3 26.7
2 0.393 0.343 0.947 9.3 0.7
3 0.607 0.656 0.053 9.3 1.1
