#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/90/4509099.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509099
loop_
_publ_author_name
'Cao, Man-Li'
'Mo, Hao-Jun'
'Ye, Bao-Hui'
_publ_section_title
;
 Architecture of Hydrogen-Bonded Three-Dimensional NbO Net Based on
 Hydrogen Carbonate or Trimesic Acid Using a Hydrophobic, Predesigned,
 Cubic Cation [Co(H2O)6⊂Co8L12] as a Template
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              546
_journal_paper_doi               10.1021/cg800852d
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C222 H192 Co9 N72 O51'
_chemical_formula_weight         5214.85
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   32.8260(12)
_cell_length_b                   32.8260(12)
_cell_length_c                   18.6690(14)
_cell_measurement_reflns_used    6805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.24
_cell_volume                     17421.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22541
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.8873
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8037
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1205P)²+59.7707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                4788
_reflns_number_total             6805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800852dsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4509099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 1.0000 -0.30098(6) 0.0280(3) Uani 1 3 d S
Co2 Co 0.12598(2) 0.95307(2) -0.10231(3) 0.0363(2) Uani 1 1 d .
Co3 Co 0.0000 1.0000 0.0000 0.0406(4) Uani 1 6 d S
C1 C 0.04909(17) 1.08105(17) -0.4159(3) 0.0403(12) Uani 1 1 d .
H1A H 0.0188 1.0707 -0.4328 0.048 Uiso 1 1 d R
C2 C 0.08617(19) 1.11982(18) -0.4478(3) 0.0468(13) Uani 1 1 d .
H2A H 0.0808 1.1355 -0.4848 0.056 Uiso 1 1 d R
C3 C 0.13085(18) 1.13482(19) -0.4238(3) 0.0508(14) Uani 1 1 d .
H3A H 0.1563 1.1605 -0.4452 0.061 Uiso 1 1 d R
C4 C 0.13752(16) 1.11148(17) -0.3681(3) 0.0432(12) Uani 1 1 d .
H4A H 0.1677 1.1215 -0.3509 0.052 Uiso 1 1 d R
C5 C 0.09904(15) 1.07341(15) -0.3377(2) 0.0311(10) Uani 1 1 d .
C6 C 0.10284(15) 1.04568(15) -0.2776(2) 0.0315(10) Uani 1 1 d .
C7 C 0.06668(15) 0.98073(16) -0.2032(2) 0.0324(10) Uani 1 1 d .
C8 C 0.14729(15) 1.03117(16) -0.2033(3) 0.0345(10) Uani 1 1 d .
C9 C 0.19467(16) 1.04089(18) -0.1796(3) 0.0404(12) Uani 1 1 d .
C10 C 0.23469(19) 1.0823(2) -0.1961(3) 0.0623(17) Uani 1 1 d .
H10A H 0.2329 1.1057 -0.2217 0.075 Uiso 1 1 calc R
C11 C 0.2779(2) 1.0888(3) -0.1740(4) 0.075(2) Uani 1 1 d .
H11A H 0.3057 1.1165 -0.1839 0.090 Uiso 1 1 calc R
C12 C 0.2784(2) 1.0528(3) -0.1368(4) 0.076(2) Uani 1 1 d .
H12A H 0.3067 1.0559 -0.1216 0.092 Uiso 1 1 calc R
C13 C 0.2371(2) 1.0127(2) -0.1223(3) 0.0633(17) Uani 1 1 d .
H13A H 0.2380 0.9887 -0.0971 0.076 Uiso 1 1 calc R
C14 C 0.1291(2) 0.9135(2) -0.2544(3) 0.0619(17) Uani 1 1 d .
H14A H 0.1584 0.9405 -0.2585 0.074 Uiso 1 1 calc R
C15 C 0.1109(3) 0.8835(3) -0.3127(3) 0.0692(19) Uani 1 1 d .
H15A H 0.1282 0.8903 -0.3549 0.083 Uiso 1 1 calc R
C16 C 0.0680(3) 0.8444(3) -0.3082(3) 0.0717(19) Uani 1 1 d .
H16A H 0.0555 0.8241 -0.3471 0.086 Uiso 1 1 calc R
C17 C 0.0430(2) 0.8349(2) -0.2443(3) 0.0647(17) Uani 1 1 d .
H17A H 0.0136 0.8081 -0.2395 0.078 Uiso 1 1 calc R
C18 C 0.06280(19) 0.86619(18) -0.1882(3) 0.0441(12) Uani 1 1 d .
C19 C 0.03887(18) 0.85929(17) -0.1191(3) 0.0421(12) Uani 1 1 d .
C20 C 0.03880(17) 0.88640(16) -0.0034(3) 0.0358(11) Uani 1 1 d .
C21 C -0.02020(18) 0.81379(17) -0.0449(3) 0.0416(12) Uani 1 1 d .
C22 C -0.0633(2) 0.76860(18) -0.0280(3) 0.0492(13) Uani 1 1 d .
C23 C -0.0822(3) 0.7320(2) -0.0761(4) 0.080(2) Uani 1 1 d .
H23A H -0.0691 0.7351 -0.1213 0.095 Uiso 1 1 calc R
C24 C -0.1217(3) 0.6900(2) -0.0546(4) 0.097(3) Uani 1 1 d .
H24A H -0.1352 0.6645 -0.0858 0.116 Uiso 1 1 calc R
C25 C -0.1402(3) 0.6862(2) 0.0099(4) 0.096(3) Uani 1 1 d .
H25A H -0.1668 0.6585 0.0240 0.115 Uiso 1 1 calc R
C26 C -0.1191(2) 0.7242(2) 0.0558(4) 0.0687(18) Uani 1 1 d .
H26A H -0.1321 0.7214 0.1010 0.082 Uiso 1 1 calc R
C27 C 0.2278(2) 0.9156(2) -0.7293(3) 0.0520(14) Uani 1 1 d .
C28 C 0.20723(19) 0.91735(18) -0.6584(3) 0.0451(12) Uani 1 1 d .
C29 C 0.2346(2) 0.95091(19) -0.6073(3) 0.0510(14) Uani 1 1 d .
H29A H 0.2657 0.9731 -0.6176 0.061 Uiso 1 1 calc R
C30 C 0.2157(2) 0.9513(2) -0.5412(3) 0.0540(15) Uani 1 1 d .
C31 C 0.2452(3) 0.9868(2) -0.4860(4) 0.075(2) Uani 1 1 d .
C32 C 0.1689(2) 0.9176(2) -0.5266(3) 0.0535(15) Uani 1 1 d .
H32A H 0.1560 0.9175 -0.4822 0.064 Uiso 1 1 calc R
C33 C 0.1415(2) 0.88436(19) -0.5775(3) 0.0476(13) Uani 1 1 d .
C34 C 0.0926(2) 0.8497(2) -0.5595(4) 0.0591(16) Uani 1 1 d .
C35 C 0.16127(19) 0.88416(18) -0.6432(3) 0.0434(12) Uani 1 1 d .
H35A H 0.1434 0.8615 -0.6772 0.052 Uiso 1 1 calc R
N1 N 0.05512(13) 1.05750(13) -0.3621(2) 0.0338(9) Uani 1 1 d .
N2 N 0.06333(12) 1.00947(12) -0.25444(19) 0.0293(8) Uani 1 1 d .
N3 N 0.14620(12) 1.05910(13) -0.2545(2) 0.0376(9) Uani 1 1 d .
N4 N 0.11081(12) 0.99367(13) -0.1760(2) 0.0320(8) Uani 1 1 d .
N5 N 0.19508(14) 1.00634(15) -0.1429(2) 0.0450(10) Uani 1 1 d .
N7 N 0.10582(16) 0.90498(16) -0.1929(2) 0.0458(11) Uani 1 1 d .
N8 N 0.05918(14) 0.89367(13) -0.0710(2) 0.0366(9) Uani 1 1 d .
N9 N -0.00082(16) 0.81823(15) -0.1088(2) 0.0503(11) Uani 1 1 d .
N10 N -0.00441(13) 0.84560(13) 0.0075(2) 0.0363(9) Uani 1 1 d .
N11 N -0.08075(15) 0.76483(14) 0.0384(2) 0.0465(11) Uani 1 1 d .
O1W O 0.04381(15) 0.98706(13) 0.0632(2) 0.0621(11) Uani 1 1 d .
H1WA H 0.0611 1.0016 0.1030 0.093 Uiso 1 1 d R
H1WB H 0.0438 0.9612 0.0629 0.093 Uiso 1 1 d R
N6 N 0.03196(11) 0.94429(11) -0.18368(18) 0.0237(8) Uani 1 1 d .
H6A H 0.0035 0.9364 -0.2017 0.028 Uiso 1 1 d R
N12 N 0.05816(12) 0.91408(11) 0.04535(18) 0.0249(8) Uani 1 1 d .
H12B H 0.0860 0.9403 0.0376 0.030 Uiso 1 1 d R
O1 O 0.20461(14) 0.88722(15) -0.7748(2) 0.0596(10) Uani 1 1 d .
O2 O 0.27235(16) 0.94696(17) -0.7357(3) 0.0880(16) Uani 1 1 d .
O3 O 0.2871(2) 1.0148(2) -0.5025(3) 0.0995(18) Uani 1 1 d .
H3B H 0.3031 1.0295 -0.4650 0.149 Uiso 1 1 d R
O4 O 0.2262(2) 0.98630(17) -0.4274(3) 0.104(2) Uani 1 1 d .
O5 O 0.07647(19) 0.84568(19) -0.4990(3) 0.0916(16) Uani 1 1 d .
O6 O 0.06860(15) 0.82320(17) -0.6138(2) 0.0735(13) Uani 1 1 d .
H6B H 0.0399 0.7994 -0.6086 0.110 Uiso 1 1 d R
C36 C 0.2388(5) 0.9407(6) -0.3066(7) 0.190 Uiso 1 1 d D
H36A H 0.2401 0.9622 -0.3426 0.285 Uiso 1 1 calc R
H36B H 0.2170 0.9376 -0.2699 0.285 Uiso 1 1 calc R
H36C H 0.2286 0.9105 -0.3279 0.285 Uiso 1 1 calc R
O7 O 0.2725(5) 0.9271(5) -0.2190(7) 0.254 Uiso 1 1 d D
H7A H 0.2955 0.9344 -0.1936 0.381 Uiso 1 1 calc R
C37 C 0.2851(6) 0.9584(6) -0.2754(9) 0.220 Uiso 1 1 d D
H37A H 0.3066 0.9558 -0.3081 0.264 Uiso 1 1 calc R
H37B H 0.2985 0.9906 -0.2591 0.264 Uiso 1 1 calc R
O2W O 0.2838(12) 0.9443(12) -0.0744(11) 0.329 Uiso 0.50 1 d PD
H2WA H 0.2791 0.9401 -0.1209 0.493 Uiso 0.50 1 d PR
H2WB H 0.3142 0.9551 -0.0743 0.493 Uiso 0.50 1 d PR
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'
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'
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
N2 Co1 N2 104.47(11) 3_465 .
N2 Co1 N2 104.47(11) 3_465 2_675
N2 Co1 N2 104.47(11) . 2_675
N2 Co1 N1 84.08(14) 3_465 2_675
N2 Co1 N1 170.83(14) . 2_675
N2 Co1 N1 76.05(13) 2_675 2_675
N2 Co1 N1 170.83(14) 3_465 .
N2 Co1 N1 76.05(13) . .
N2 Co1 N1 84.08(14) 2_675 .
N1 Co1 N1 94.97(14) 2_675 .
N2 Co1 N1 76.05(13) 3_465 3_465
N2 Co1 N1 84.08(14) . 3_465
N2 Co1 N1 170.83(14) 2_675 3_465
N1 Co1 N1 94.97(14) 2_675 3_465
N1 Co1 N1 94.97(14) . 3_465
N11 Co2 N4 168.76(16) 12_665 .
N11 Co2 N10 76.31(16) 12_665 12_665
N4 Co2 N10 104.42(14) . 12_665
N11 Co2 N8 83.67(16) 12_665 .
N4 Co2 N8 106.78(14) . .
N10 Co2 N8 103.91(14) 12_665 .
N11 Co2 N7 96.35(16) 12_665 .
N4 Co2 N7 82.62(15) . .
N10 Co2 N7 172.62(15) 12_665 .
N8 Co2 N7 75.70(16) . .
N11 Co2 N5 93.49(16) 12_665 .
N4 Co2 N5 75.60(14) . .
N10 Co2 N5 82.49(16) 12_665 .
N8 Co2 N5 172.09(16) . .
N7 Co2 N5 97.34(17) . .
O1W Co3 O1W 89.49(16) 10_575 2_675
O1W Co3 O1W 89.49(16) 10_575 3_465
O1W Co3 O1W 90.51(16) 2_675 3_465
O1W Co3 O1W 90.51(16) 10_575 11_455
O1W Co3 O1W 180.00(14) 2_675 11_455
O1W Co3 O1W 89.49(16) 3_465 11_455
O1W Co3 O1W 180.0(2) 10_575 .
O1W Co3 O1W 90.51(16) 2_675 .
O1W Co3 O1W 90.51(16) 3_465 .
O1W Co3 O1W 89.49(16) 11_455 .
O1W Co3 O1W 90.51(16) 10_575 12_665
O1W Co3 O1W 89.49(16) 2_675 12_665
O1W Co3 O1W 180.0(3) 3_465 12_665
O1W Co3 O1W 90.51(16) 11_455 12_665
O1W Co3 O1W 89.49(16) . 12_665
N1 C1 C2 122.5(4) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C3 C2 C1 118.9(5) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.5 . .
C2 C3 C4 119.3(5) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.6 . .
C3 C4 C5 119.2(4) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.6 . .
N1 C5 C4 122.1(4) . .
N1 C5 C6 114.8(4) . .
C4 C5 C6 123.1(4) . .
N2 C6 N3 126.7(4) . .
N2 C6 C5 116.9(4) . .
N3 C6 C5 116.3(4) . .
N6 C7 N4 120.7(4) . .
N6 C7 N2 121.2(4) . .
N4 C7 N2 118.1(4) . .
N4 C8 N3 126.5(4) . .
N4 C8 C9 116.6(4) . .
N3 C8 C9 116.7(4) . .
N5 C9 C10 123.2(5) . .
N5 C9 C8 115.2(4) . .
C10 C9 C8 121.6(5) . .
C9 C10 C11 118.9(6) . .
C9 C10 H10A 120.6 . .
C11 C10 H10A 120.6 . .
C12 C11 C10 117.9(6) . .
C12 C11 H11A 121.1 . .
C10 C11 H11A 121.1 . .
C13 C12 C11 119.9(5) . .
C13 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
N5 C13 C12 122.6(6) . .
N5 C13 H13A 118.7 . .
C12 C13 H13A 118.7 . .
N7 C14 C15 122.1(6) . .
N7 C14 H14A 119.0 . .
C15 C14 H14A 119.0 . .
C16 C15 C14 119.9(6) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C17 118.9(6) . .
C15 C16 H16A 120.6 . .
C17 C16 H16A 120.6 . .
C18 C17 C16 118.5(7) . .
C18 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
N7 C18 C17 122.2(5) . .
N7 C18 C19 115.4(4) . .
C17 C18 C19 122.3(5) . .
N8 C19 N9 125.3(5) . .
N8 C19 C18 117.4(5) . .
N9 C19 C18 117.3(5) . .
N12 C20 N8 121.6(4) . .
N12 C20 N10 120.5(4) . .
N8 C20 N10 117.9(4) . .
N9 C21 N10 126.7(5) . .
N9 C21 C22 117.9(4) . .
N10 C21 C22 115.4(5) . .
N11 C22 C23 122.5(5) . .
N11 C22 C21 116.0(4) . .
C23 C22 C21 121.4(5) . .
C22 C23 C24 117.6(6) . .
C22 C23 H23A 121.2 . .
C24 C23 H23A 121.2 . .
C25 C24 C23 120.5(6) . .
C25 C24 H24A 119.8 . .
C23 C24 H24A 119.8 . .
C24 C25 C26 118.7(6) . .
C24 C25 H25A 120.6 . .
C26 C25 H25A 120.6 . .
N11 C26 C25 123.2(6) . .
N11 C26 H26A 118.4 . .
C25 C26 H26A 118.4 . .
O1 C27 O2 124.6(5) . .
O1 C27 C28 121.9(5) . .
O2 C27 C28 113.5(5) . .
C35 C28 C29 120.2(5) . .
C35 C28 C27 119.1(5) . .
C29 C28 C27 120.7(5) . .
C30 C29 C28 120.2(5) . .
C30 C29 H29A 119.9 . .
C28 C29 H29A 119.9 . .
C29 C30 C32 119.0(5) . .
C29 C30 C31 120.3(6) . .
C32 C30 C31 120.7(6) . .
O3 C31 O4 125.4(7) . .
O3 C31 C30 116.7(7) . .
O4 C31 C30 117.9(8) . .
C33 C32 C30 120.8(5) . .
C33 C32 H32A 119.6 . .
C30 C32 H32A 119.6 . .
C32 C33 C35 119.3(5) . .
C32 C33 C34 118.7(5) . .
C35 C33 C34 122.0(5) . .
O5 C34 O6 123.9(6) . .
O5 C34 C33 122.6(7) . .
O6 C34 C33 113.5(5) . .
C28 C35 C33 120.4(5) . .
C28 C35 H35A 119.8 . .
C33 C35 H35A 119.8 . .
C1 N1 C5 118.0(4) . .
C1 N1 Co1 126.5(3) . .
C5 N1 Co1 115.2(3) . .
C6 N2 C7 117.6(4) . .
C6 N2 Co1 116.5(3) . .
C7 N2 Co1 125.9(3) . .
C6 N3 C8 113.2(4) . .
C8 N4 C7 117.8(4) . .
C8 N4 Co2 116.5(3) . .
C7 N4 Co2 125.3(3) . .
C9 N5 C13 117.6(5) . .
C9 N5 Co2 114.2(3) . .
C13 N5 Co2 126.6(4) . .
C14 N7 C18 118.4(5) . .
C14 N7 Co2 125.7(4) . .
C18 N7 Co2 115.3(3) . .
C19 N8 C20 118.2(4) . .
C19 N8 Co2 115.7(3) . .
C20 N8 Co2 125.7(3) . .
C21 N9 C19 114.3(4) . .
C21 N10 C20 117.1(4) . .
C21 N10 Co2 116.2(3) . 11_455
C20 N10 Co2 126.7(3) . 11_455
C26 N11 C22 117.4(5) . .
C26 N11 Co2 126.7(4) . 11_455
C22 N11 Co2 115.7(3) . 11_455
Co3 O1W H1WA 132.4 . .
Co3 O1W H1WB 123.4 . .
H1WA O1W H1WB 102.6 . .
C7 N6 H6A 119.7 . .
C20 N12 H12B 119.7 . .
C31 O3 H3B 110.5 . .
C34 O6 H6B 121.7 . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C37 O7 H7A 109.5 . .
O7 C37 C36 98.3(12) . .
O7 C37 H37A 112.1 . .
C36 C37 H37A 112.1 . .
O7 C37 H37B 112.1 . .
C36 C37 H37B 112.1 . .
H37A C37 H37B 109.8 . .
H2WA O2W H2WB 98.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.128(3) 3_465
Co1 N2 2.128(3) .
Co1 N2 2.128(3) 2_675
Co1 N1 2.173(4) 2_675
Co1 N1 2.173(4) .
Co1 N1 2.173(4) 3_465
Co2 N11 2.137(4) 12_665
Co2 N4 2.140(4) .
Co2 N10 2.145(4) 12_665
Co2 N8 2.162(4) .
Co2 N7 2.178(4) .
Co2 N5 2.194(4) .
Co3 O1W 2.062(4) 10_575
Co3 O1W 2.062(4) 2_675
Co3 O1W 2.062(4) 3_465
Co3 O1W 2.062(4) 11_455
Co3 O1W 2.062(4) .
Co3 O1W 2.062(4) 12_665
C1 N1 1.342(6) .
C1 C2 1.381(7) .
C1 H1A 0.9302 .
C2 C3 1.368(7) .
C2 H2A 0.9300 .
C3 C4 1.372(7) .
C3 H3A 0.9298 .
C4 C5 1.379(6) .
C4 H4A 0.9300 .
C5 N1 1.344(6) .
C5 C6 1.488(6) .
C6 N2 1.319(6) .
C6 N3 1.334(6) .
C7 N6 1.224(5) .
C7 N4 1.386(5) .
C7 N2 1.387(6) .
C8 N4 1.318(6) .
C8 N3 1.337(6) .
C8 C9 1.491(6) .
C9 N5 1.330(6) .
C9 C10 1.373(7) .
C10 C11 1.389(8) .
C10 H10A 0.9300 .
C11 C12 1.375(9) .
C11 H11A 0.9300 .
C12 C13 1.365(9) .
C12 H12A 0.9300 .
C13 N5 1.343(7) .
C13 H13A 0.9300 .
C14 N7 1.328(7) .
C14 C15 1.388(9) .
C14 H14A 0.9300 .
C15 C16 1.353(10) .
C15 H15A 0.9300 .
C16 C17 1.395(9) .
C16 H16A 0.9300 .
C17 C18 1.381(8) .
C17 H17A 0.9300 .
C18 N7 1.351(7) .
C18 C19 1.467(7) .
C19 N8 1.332(6) .
C19 N9 1.340(7) .
C20 N12 1.217(6) .
C20 N8 1.391(6) .
C20 N10 1.396(6) .
C21 N9 1.325(7) .
C21 N10 1.333(6) .
C21 C22 1.485(7) .
C22 N11 1.343(7) .
C22 C23 1.375(8) .
C23 C24 1.400(10) .
C23 H23A 0.9300 .
C24 C25 1.326(10) .
C24 H24A 0.9300 .
C25 C26 1.380(9) .
C25 H25A 0.9300 .
C26 N11 1.337(7) .
C26 H26A 0.9300 .
C27 O1 1.208(7) .
C27 O2 1.307(7) .
C27 C28 1.501(8) .
C28 C35 1.378(7) .
C28 C29 1.393(7) .
C29 C30 1.384(8) .
C29 H29A 0.9300 .
C30 C32 1.400(8) .
C30 C31 1.491(9) .
C31 O3 1.254(9) .
C31 O4 1.255(9) .
C32 C33 1.386(8) .
C32 H32A 0.9300 .
C33 C35 1.389(7) .
C33 C34 1.471(8) .
C34 O5 1.226(7) .
C34 O6 1.310(8) .
C35 H35A 0.9300 .
N10 Co2 2.145(4) 11_455
N11 Co2 2.137(4) 11_455
O1W H1WA 0.9123 .
O1W H1WB 0.8484 .
N6 H6A 0.9002 .
N12 H12B 0.8999 .
O3 H3B 0.8631 .
O6 H6B 0.8795 .
C36 C37 1.450(14) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
O7 C37 1.382(14) .
O7 H7A 0.8200 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
O2W H2WA 0.8798 .
O2W H2WB 0.8760 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA N6 0.91 1.78 2.680(5) 170.9 12_665
O1W H1WB N12 0.85 1.86 2.683(5) 163.8 .
O3 H3B O2 0.86 1.64 2.500(7) 170.5 6_465
O6 H6B O4 0.88 1.71 2.566(6) 162.4 11_454
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146838
