#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500690.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_4500690
loop_
_publ_author_name
'Zhang, Jian-Yong'
'Jing, Xue-Hui'
'Ma, Yu'
'Cheng, Ai-Ling'
'Gao, En-Qing'
_publ_section_title
;
 Interpenetration, Self-Catenation, and New Topology in Metal--Organic
 Frameworks of Cobalt with Mixed Organic Linkers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3681
_journal_paper_doi               10.1021/cg200120p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C72 H55 Co3 N11 O27.5'
_chemical_formula_weight         1691.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.855(6)
_cell_angle_beta                 100.123(6)
_cell_angle_gamma                113.155(4)
_cell_formula_units_Z            2
_cell_length_a                   13.725(4)
_cell_length_b                   15.197(5)
_cell_length_c                   20.131(9)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.31
_cell_volume                     3717(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  '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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19463
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         12892
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+24.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                7247
_reflns_number_total             12892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200120p_si_003.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C72 H55 Co3 N11 O27.50'
_cod_database_code               4500690
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42201(9) 0.36571(8) 0.37073(6) 0.0305(3) Uani 1 1 d . . .
Co2 Co 0.23182(9) 0.42825(8) 0.29778(5) 0.0302(3) Uani 1 1 d . . .
Co3 Co 0.87206(9) 1.02025(8) -0.07505(6) 0.0312(3) Uani 1 1 d . . .
C1 C 0.2364(7) 0.3657(6) 0.4322(4) 0.033(2) Uani 1 1 d . . .
C2 C 0.1716(7) 0.3259(7) 0.4846(4) 0.037(2) Uani 1 1 d . A .
C3 C 0.2255(7) 0.3186(7) 0.5460(5) 0.050(3) Uani 1 1 d . . .
H3A H 0.3014 0.3444 0.5570 0.060 Uiso 1 1 calc R A .
C4 C 0.1697(9) 0.2737(8) 0.5918(5) 0.061(3) Uani 1 1 d . A .
H4A H 0.2090 0.2717 0.6338 0.074 Uiso 1 1 calc R . .
C5 C 0.0575(9) 0.2317(8) 0.5775(5) 0.057(3) Uani 1 1 d . . .
C6 C 0.0015(8) 0.2435(9) 0.5137(6) 0.073(4) Uani 1 1 d D A .
C7 C 0.0594(8) 0.2920(8) 0.4704(5) 0.056(3) Uani 1 1 d . . .
H7A H 0.0226 0.3024 0.4308 0.068 Uiso 1 1 calc R A .
C8 C 0.0004(8) 0.1728(9) 0.6236(5) 0.057(3) Uani 1 1 d . A .
C9 C -0.0126(11) 0.0767(10) 0.6169(6) 0.081(4) Uani 1 1 d D . .
C10 C -0.0558(10) 0.0176(8) 0.6629(5) 0.069(3) Uani 1 1 d . A .
H10A H -0.0677 -0.0478 0.6555 0.083 Uiso 1 1 calc R . .
C11 C -0.0804(7) 0.0586(7) 0.7195(4) 0.041(2) Uani 1 1 d . . .
C12 C -0.0653(7) 0.1541(7) 0.7277(4) 0.041(2) Uani 1 1 d . A .
H12A H -0.0842 0.1812 0.7645 0.049 Uiso 1 1 calc R . .
C13 C -0.0219(7) 0.2114(7) 0.6819(5) 0.048(2) Uani 1 1 d D . .
C14 C -0.1213(7) -0.0029(7) 0.7701(5) 0.042(2) Uani 1 1 d . A .
C15 C 0.2641(7) 0.3846(7) 0.1519(4) 0.039(2) Uani 1 1 d . . .
C16 C 0.2748(8) 0.4212(6) 0.0872(4) 0.041(2) Uani 1 1 d . A .
C17 C 0.2492(14) 0.3583(10) 0.0261(6) 0.108(6) Uani 1 1 d U . .
H17A H 0.2232 0.2914 0.0245 0.130 Uiso 1 1 calc R A .
C18 C 0.2617(15) 0.3938(12) -0.0340(8) 0.122(6) Uani 1 1 d U A .
H18A H 0.2408 0.3487 -0.0752 0.146 Uiso 1 1 calc R . .
C19 C 0.3026(12) 0.4899(8) -0.0359(6) 0.077(4) Uani 1 1 d . . .
C20 C 0.3294(7) 0.5499(6) 0.0263(5) 0.044(2) Uani 1 1 d D A .
C21 C 0.3151(8) 0.5175(7) 0.0857(4) 0.044(2) Uani 1 1 d . . .
H21A H 0.3337 0.5628 0.1264 0.053 Uiso 1 1 calc R A .
C22 C 0.3266(12) 0.5187(9) -0.1021(6) 0.070(4) Uani 1 1 d . A .
C23 C 0.2398(10) 0.4892(9) -0.1630(6) 0.083(4) Uani 1 1 d D . .
C24 C 0.2672(10) 0.5110(8) -0.2235(6) 0.076(4) Uani 1 1 d . A .
H24A H 0.2121 0.4879 -0.2639 0.091 Uiso 1 1 calc R . .
C25 C 0.3725(9) 0.5654(8) -0.2266(5) 0.053(3) Uani 1 1 d . . .
C26 C 0.4522(9) 0.5995(10) -0.1689(5) 0.065(3) Uani 1 1 d . A .
H26A H 0.5227 0.6388 -0.1714 0.078 Uiso 1 1 calc R . .
C27 C 0.4351(10) 0.5791(10) -0.1048(5) 0.079(4) Uani 1 1 d D . .
C28 C 0.3969(9) 0.5862(8) -0.2958(5) 0.053(3) Uani 1 1 d . A .
C29 C 0.4591(7) 0.5802(6) 0.3750(4) 0.035(2) Uani 1 1 d . . .
C30 C 0.5175(6) 0.6456(6) 0.3302(4) 0.0310(19) Uani 1 1 d . A .
C31 C 0.5197(7) 0.6049(6) 0.2650(4) 0.037(2) Uani 1 1 d . . .
H31A H 0.4827 0.5377 0.2482 0.045 Uiso 1 1 calc R A .
C32 C 0.5769(7) 0.6647(7) 0.2252(5) 0.043(2) Uani 1 1 d . A .
H32A H 0.5778 0.6367 0.1818 0.052 Uiso 1 1 calc R . .
C33 C 0.6318(7) 0.7632(6) 0.2479(5) 0.039(2) Uani 1 1 d . . .
C34 C 0.6282(8) 0.8036(6) 0.3129(5) 0.043(2) Uani 1 1 d . A .
C35 C 0.5714(7) 0.7453(6) 0.3542(5) 0.039(2) Uani 1 1 d . . .
H35A H 0.5699 0.7734 0.3974 0.047 Uiso 1 1 calc R A .
C36 C 0.6987(7) 0.8209(6) 0.2023(4) 0.036(2) Uani 1 1 d . A .
C37 C 0.7897(7) 0.8041(7) 0.1949(4) 0.043(2) Uani 1 1 d . . .
H37A H 0.8099 0.7650 0.2213 0.051 Uiso 1 1 calc R A .
C38 C 0.8497(7) 0.8434(6) 0.1500(4) 0.039(2) Uani 1 1 d . A .
H38A H 0.9108 0.8320 0.1471 0.046 Uiso 1 1 calc R . .
C39 C 0.8209(6) 0.8999(6) 0.1084(4) 0.0314(19) Uani 1 1 d . . .
C40 C 0.7291(7) 0.9165(6) 0.1133(4) 0.037(2) Uani 1 1 d . A .
H40A H 0.7082 0.9541 0.0858 0.045 Uiso 1 1 calc R . .
C41 C 0.6694(7) 0.8762(7) 0.1596(5) 0.040(2) Uani 1 1 d . . .
C42 C 0.8845(7) 0.9390(6) 0.0560(4) 0.0316(19) Uani 1 1 d . A .
N1 N 0.062(3) 0.353(3) 0.255(2) 0.044(2) Uani 0.37(2) 1 d PG A 1
C43 C 0.013(4) 0.251(3) 0.235(2) 0.067(7) Uani 0.37(2) 1 d PG A 1
H43A H 0.0555 0.2182 0.2262 0.080 Uiso 0.37(2) 1 calc PR A 1
C44 C -0.099(4) 0.200(2) 0.227(2) 0.085(10) Uani 0.37(2) 1 d PG A 1
H44A H -0.1310 0.1319 0.2131 0.102 Uiso 0.37(2) 1 calc PR A 1
C45 C -0.162(3) 0.249(3) 0.239(3) 0.076(7) Uani 0.37(2) 1 d PG A 1
C46 C -0.113(3) 0.351(3) 0.259(3) 0.064(6) Uani 0.37(2) 1 d PG A 1
H46A H -0.1555 0.3841 0.2676 0.077 Uiso 0.37(2) 1 calc PR A 1
C47 C -0.001(3) 0.403(2) 0.2672(19) 0.052(5) Uani 0.37(2) 1 d PG A 1
H47A H 0.0310 0.4704 0.2807 0.063 Uiso 0.37(2) 1 calc PR A 1
C48 C -0.293(4) 0.198(4) 0.228(3) 0.075(8) Uani 0.37(2) 1 d PDU A 1
H48A H -0.3160 0.1324 0.2364 0.091 Uiso 0.37(2) 1 calc PR A 1
H48B H -0.3156 0.2354 0.2589 0.091 Uiso 0.37(2) 1 calc PR A 1
C49 C -0.343(3) 0.194(7) 0.154(3) 0.071(7) Uani 0.37(2) 1 d PD A 1
H49A H -0.3157 0.1603 0.1238 0.085 Uiso 0.37(2) 1 calc PR A 1
H49B H -0.3204 0.2606 0.1467 0.085 Uiso 0.37(2) 1 calc PR A 1
C50 C -0.467(3) 0.143(3) 0.136(3) 0.057(3) Uani 0.37(2) 1 d PGD A 1
C51 C -0.530(4) 0.099(3) 0.069(2) 0.048(4) Uani 0.37(2) 1 d PG A 1
H51A H -0.4964 0.0995 0.0331 0.057 Uiso 0.37(2) 1 calc PR A 1
C52 C -0.643(4) 0.053(3) 0.0570(18) 0.038(4) Uani 0.37(2) 1 d PGU A 1
H52A H -0.6854 0.0235 0.0122 0.046 Uiso 0.37(2) 1 calc PR A 1
N2 N -0.693(2) 0.052(3) 0.111(2) 0.038(3) Uani 0.37(2) 1 d PG . 1
C53 C -0.630(3) 0.097(3) 0.1782(19) 0.038(5) Uani 0.37(2) 1 d PG A 1
H53A H -0.6637 0.0958 0.2146 0.046 Uiso 0.37(2) 1 calc PR A 1
C54 C -0.517(3) 0.142(2) 0.1907(19) 0.042(4) Uani 0.37(2) 1 d PG A 1
H54A H -0.4747 0.1718 0.2355 0.051 Uiso 0.37(2) 1 calc PR A 1
N1' N 0.0589(16) 0.3468(18) 0.2589(11) 0.044(2) Uani 0.63(2) 1 d PG A 2
C43' C 0.014(2) 0.260(2) 0.2098(12) 0.067(7) Uani 0.63(2) 1 d PG A 2
H43B H 0.0596 0.2402 0.1886 0.080 Uiso 0.63(2) 1 calc PR A 2
C44' C -0.098(2) 0.2027(15) 0.1923(11) 0.085(10) Uani 0.63(2) 1 d PG A 2
H44B H -0.1276 0.1446 0.1594 0.102 Uiso 0.63(2) 1 calc PR A 2
C45' C -0.1653(17) 0.2323(15) 0.2239(13) 0.076(7) Uani 0.63(2) 1 d PG A 2
C46' C -0.1208(16) 0.3191(16) 0.2729(12) 0.064(6) Uani 0.63(2) 1 d PG A 2
H46B H -0.1660 0.3388 0.2941 0.077 Uiso 0.63(2) 1 calc PR A 2
C47' C -0.0086(17) 0.3763(14) 0.2904(10) 0.052(5) Uani 0.63(2) 1 d PG A 2
H47B H 0.0212 0.4344 0.3233 0.063 Uiso 0.63(2) 1 calc PR A 2
C48' C -0.286(2) 0.170(2) 0.2025(16) 0.075(8) Uani 0.63(2) 1 d PD A 2
H48C H -0.2991 0.1042 0.1806 0.091 Uiso 0.63(2) 1 calc PR A 2
H48D H -0.3148 0.1645 0.2433 0.091 Uiso 0.63(2) 1 calc PR A 2
C49' C -0.3470(18) 0.208(4) 0.154(2) 0.071(7) Uani 0.63(2) 1 d PD A 2
H49C H -0.3235 0.2071 0.1112 0.085 Uiso 0.63(2) 1 calc PR A 2
H49D H -0.3284 0.2757 0.1739 0.085 Uiso 0.63(2) 1 calc PR A 2
C50' C -0.4708(14) 0.1501(15) 0.1376(14) 0.057(3) Uani 0.63(2) 1 d PGD A 2
C51' C -0.522(2) 0.0810(18) 0.0761(13) 0.048(4) Uani 0.63(2) 1 d PG A 2
H51B H -0.4812 0.0698 0.0467 0.057 Uiso 0.63(2) 1 calc PR A 2
C52' C -0.635(2) 0.0284(15) 0.0586(10) 0.038(4) Uani 0.63(2) 1 d PG A 2
H52B H -0.6698 -0.0179 0.0175 0.046 Uiso 0.63(2) 1 calc PR A 2
N2' N -0.6967(14) 0.0450(13) 0.1025(11) 0.038(3) Uani 0.63(2) 1 d PG . 2
C53' C -0.6451(15) 0.1142(15) 0.1640(10) 0.038(5) Uani 0.63(2) 1 d PG A 2
H53B H -0.6862 0.1253 0.1934 0.046 Uiso 0.63(2) 1 calc PR A 2
C54' C -0.5322(15) 0.1667(13) 0.1815(11) 0.042(4) Uani 0.63(2) 1 d PG A 2
H54B H -0.4977 0.2130 0.2226 0.051 Uiso 0.63(2) 1 calc PR A 2
N3 N 0.2354(6) 0.5731(5) 0.3132(4) 0.0421(19) Uani 1 1 d . A .
C55 C 0.2504(11) 0.6248(8) 0.2625(5) 0.070(4) Uani 1 1 d . . .
H55A H 0.2362 0.5910 0.2177 0.084 Uiso 1 1 calc R A .
C56 C 0.2853(10) 0.7244(7) 0.2739(6) 0.063(3) Uani 1 1 d . A .
H56A H 0.2945 0.7563 0.2373 0.075 Uiso 1 1 calc R . .
C57 C 0.3065(9) 0.7765(7) 0.3384(5) 0.051(3) Uani 1 1 d . . .
C58 C 0.2901(9) 0.7252(7) 0.3898(5) 0.056(3) Uani 1 1 d . A .
H58A H 0.3022 0.7583 0.4345 0.067 Uiso 1 1 calc R . .
C59 C 0.2558(8) 0.6252(7) 0.3765(5) 0.048(2) Uani 1 1 d . . .
H59A H 0.2464 0.5927 0.4128 0.058 Uiso 1 1 calc R A .
C60 C 0.3431(11) 0.8860(8) 0.3488(6) 0.081(4) Uani 1 1 d . A .
H60A H 0.3827 0.9083 0.3142 0.098 Uiso 1 1 calc R . .
H60B H 0.2780 0.8977 0.3391 0.098 Uiso 1 1 calc R . .
C61 C 0.4118(9) 0.9490(7) 0.4161(6) 0.055(3) Uani 1 1 d . . .
H61A H 0.4829 0.9477 0.4243 0.066 Uiso 1 1 calc R A .
H61B H 0.3779 0.9253 0.4527 0.066 Uiso 1 1 calc R . .
C62 C 0.4246(8) 1.0538(7) 0.4159(5) 0.050(3) Uani 1 1 d . A .
C63 C 0.5074(9) 1.1192(7) 0.3924(6) 0.068(3) Uani 1 1 d . . .
H63A H 0.5631 1.1036 0.3825 0.081 Uiso 1 1 calc R A .
C64 C 0.5068(9) 1.2079(8) 0.3839(6) 0.062(3) Uani 1 1 d . A .
H64A H 0.5649 1.2523 0.3703 0.075 Uiso 1 1 calc R . .
C65 C 0.3518(8) 1.1703(7) 0.4191(6) 0.057(3) Uani 1 1 d . A .
H65A H 0.2974 1.1875 0.4297 0.069 Uiso 1 1 calc R . .
C66 C 0.3468(10) 1.0832(7) 0.4304(6) 0.063(3) Uani 1 1 d . . .
H66A H 0.2908 1.0431 0.4479 0.076 Uiso 1 1 calc R A .
N4 N 0.4263(6) 1.2334(5) 0.3945(3) 0.0352(17) Uani 1 1 d . . .
N5 N 0.8822(19) 1.1663(9) -0.0393(11) 0.039(2) Uani 0.50 1 d PG B -1
C67 C 0.9216(18) 1.2092(13) 0.0306(10) 0.057(8) Uani 0.50 1 d PG B -1
H67 H 0.9339 1.1728 0.0624 0.068 Uiso 0.50 1 calc PR B -1
C68 C 0.9429(15) 1.3066(13) 0.0529(7) 0.055(7) Uani 0.50 1 d PG B -1
H68 H 0.9693 1.3353 0.0996 0.066 Uiso 0.50 1 calc PR B -1
C69 C 0.9246(15) 1.3611(10) 0.0053(8) 0.037(6) Uani 0.50 1 d PG B -1
C70 C 0.8851(16) 1.3181(12) -0.0645(7) 0.059(10) Uani 0.50 1 d PG B -1
H70 H 0.8729 1.3546 -0.0964 0.071 Uiso 0.50 1 calc PR B -1
C71 C 0.8639(17) 1.2208(12) -0.0869(8) 0.041(6) Uani 0.50 1 d PG B -1
H71 H 0.8375 1.1921 -0.1336 0.049 Uiso 0.50 1 calc PR B -1
C72 C 0.951(3) 1.4725(19) 0.0296(15) 0.077(10) Uani 0.50 1 d P B -1
H72A H 0.8954 1.4873 0.0026 0.092 Uiso 0.50 1 calc PR B -1
H72B H 0.9492 1.4852 0.0777 0.092 Uiso 0.50 1 calc PR B -1
N6 N 1.1259(18) 1.8410(9) 0.0494(12) 0.039(2) Uani 0.50 1 d PG . -1
C78 C 1.0513(17) 1.7745(14) -0.0090(9) 0.053(8) Uani 0.50 1 d PG B -1
H78A H 1.0149 1.7957 -0.0424 0.063 Uiso 0.50 1 calc PR . -1
C77 C 1.0310(15) 1.6762(13) -0.0176(8) 0.074(9) Uani 0.50 1 d PG B -1
H77A H 0.9811 1.6317 -0.0567 0.089 Uiso 0.50 1 calc PR . -1
C76 C 1.0853(14) 1.6444(10) 0.0323(10) 0.049(8) Uani 0.50 1 d PG B -1
C75 C 1.1599(14) 1.7109(14) 0.0907(9) 0.067(9) Uani 0.50 1 d PG B -1
H75A H 1.1962 1.6896 0.1241 0.081 Uiso 0.50 1 calc PR . -1
C74 C 1.1802(16) 1.8092(12) 0.0993(10) 0.055(8) Uani 0.50 1 d PG B -1
H74A H 1.2301 1.8537 0.1384 0.066 Uiso 0.50 1 calc PR . -1
C73 C 1.060(2) 1.5362(18) 0.0209(18) 0.070(8) Uani 0.50 1 d P B -1
H73A H 1.0648 1.5151 -0.0254 0.084 Uiso 0.50 1 calc PR B -1
H73B H 1.1155 1.5275 0.0530 0.084 Uiso 0.50 1 calc PR B -1
O1 O 0.1946(5) 0.4055(4) 0.3898(3) 0.0403(15) Uani 1 1 d . A .
O2 O 0.3202(5) 0.3542(4) 0.4346(3) 0.0350(14) Uani 1 1 d . A .
O3 O -0.1257(5) 0.0443(5) 0.8252(3) 0.0457(16) Uani 1 1 d . . .
O4 O -0.1457(6) -0.0912(5) 0.7568(4) 0.061(2) Uani 1 1 d . . .
O5 O 0.2551(5) 0.4406(4) 0.2000(3) 0.0442(16) Uani 1 1 d . A .
O6 O 0.2636(6) 0.3022(5) 0.1554(3) 0.0535(18) Uani 1 1 d . A .
O7 O 0.4956(5) 0.6282(5) -0.2951(3) 0.0441(16) Uani 1 1 d . . .
O8 O 0.3186(6) 0.5621(8) -0.3468(4) 0.099(3) Uani 1 1 d . . .
O9 O 0.3989(4) 0.4890(4) 0.3439(3) 0.0340(13) Uani 1 1 d . A .
O10 O 0.4728(5) 0.6152(5) 0.4356(3) 0.0464(16) Uani 1 1 d . A .
O11 O 0.9556(5) 0.9105(4) 0.0473(3) 0.0376(14) Uani 1 1 d . . .
O12 O 0.8566(4) 0.9946(4) 0.0230(3) 0.0368(14) Uani 1 1 d . A .
O13 O 0.2703(5) 0.2930(4) 0.2869(3) 0.0363(14) Uani 1 1 d D A .
H13A H 0.288(7) 0.292(5) 0.248(2) 0.054 Uiso 1 1 d D . .
H13B H 0.240(7) 0.232(2) 0.290(4) 0.054 Uiso 1 1 d D . .
O14 O 0.5633(5) 0.4525(5) 0.4478(3) 0.0413(15) Uani 1 1 d D . .
H14A H 0.547(6) 0.420(6) 0.479(4) 0.062 Uiso 1 1 d D . .
H14B H 0.626(4) 0.457(7) 0.443(4) 0.062 Uiso 1 1 d D . .
N7 N -0.1160(14) 0.2246(17) 0.5013(16) 0.060(6) Uani 0.50 1 d PD A 1
O15 O -0.155(4) 0.257(3) 0.457(2) 0.155(17) Uani 0.50 1 d PD A 1
O16 O -0.173(5) 0.155(4) 0.522(3) 0.115(6) Uani 0.50 1 d PD A 1
N7' N -0.1175(14) 0.1840(16) 0.4849(16) 0.060(6) Uani 0.50 1 d PD A 2
O15' O -0.161(4) 0.198(3) 0.433(2) 0.155(17) Uani 0.50 1 d PD A 2
O16' O -0.168(5) 0.146(4) 0.525(3) 0.115(6) Uani 0.50 1 d PD A 2
N8 N -0.0097(17) 0.3153(11) 0.7029(10) 0.079(4) Uani 0.50 1 d PD A 1
O17 O -0.0037(18) 0.3638(14) 0.6583(9) 0.112(5) Uani 0.50 1 d PD A 1
O18 O -0.004(3) 0.3559(16) 0.7603(11) 0.135(7) Uani 0.50 1 d PD A 1
N8' N -0.0116(17) 0.0109(13) 0.5549(9) 0.079(4) Uani 0.50 1 d PD A -2
O17' O 0.0673(17) 0.0449(14) 0.5299(10) 0.112(5) Uani 0.50 1 d PD A -2
O18' O -0.061(2) -0.0759(15) 0.5382(10) 0.135(7) Uani 0.50 1 d P A -2
N9 N 0.3506(18) 0.6562(12) 0.0351(12) 0.058(6) Uani 0.50 1 d PD A 1
O19 O 0.3869(18) 0.7086(13) 0.0925(9) 0.111(5) Uani 0.50 1 d PD A 1
O20 O 0.329(5) 0.683(4) -0.0158(15) 0.078(9) Uani 0.50 1 d PD A 1
N9' N 0.3925(17) 0.6550(12) 0.0248(12) 0.058(6) Uani 0.50 1 d PD A 2
O20' O 0.359(4) 0.694(4) -0.0147(18) 0.078(9) Uani 0.50 1 d PD A 2
O19' O 0.4859(18) 0.6923(13) 0.0616(9) 0.111(5) Uani 0.50 1 d PD A 2
N10 N 0.5332(12) 0.6474(13) -0.0450(8) 0.066(4) Uani 0.50 1 d PD A 1
O21 O 0.5417(15) 0.6139(15) 0.0074(11) 0.128(6) Uani 0.50 1 d PD A 1
O22 O 0.6034(15) 0.7301(13) -0.0423(9) 0.108(5) Uani 0.50 1 d PD A 1
N10' N 0.1165(11) 0.4576(14) -0.1671(9) 0.066(4) Uani 0.50 1 d PD A 2
O21' O 0.0506(17) 0.3744(15) -0.1927(12) 0.128(6) Uani 0.50 1 d PD A 2
O22' O 0.0837(15) 0.5066(14) -0.1322(10) 0.108(5) Uani 0.50 1 d PD A 2
N11 N 0.6857(9) 0.9093(6) 0.3418(5) 0.075(3) Uani 1 1 d . . .
O23 O 0.6583(10) 0.9446(6) 0.3878(6) 0.133(5) Uani 1 1 d . A .
O24 O 0.7584(9) 0.9585(6) 0.3182(5) 0.127(5) Uani 1 1 d . A .
N12 N 0.5703(7) 0.8929(7) 0.1599(5) 0.063(3) Uani 1 1 d . A .
O25 O 0.5263(8) 0.8735(10) 0.2049(6) 0.137(5) Uani 1 1 d . . .
O26 O 0.5400(7) 0.9282(7) 0.1158(5) 0.093(3) Uani 1 1 d . . .
O27 O 0.8880(5) 0.8887(5) -0.1033(4) 0.0509(17) Uani 1 1 d D B .
H27A H 0.844(5) 0.829(3) -0.119(5) 0.076 Uiso 1 1 d D . .
H27B H 0.951(3) 0.900(6) -0.109(5) 0.076 Uiso 1 1 d D . .
O28 O 0.079(4) 0.486(4) 0.604(2) 0.167(16) Uani 0.289(13) 1 d P . .
O29 O 0.179(5) 0.568(5) 0.529(3) 0.167(16) Uani 0.211(13) 1 d P . .
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
O2 Co1 O7 171.5(2) . 2_665
O2 Co1 O14 94.3(2) . .
O7 Co1 O14 93.7(3) 2_665 .
O2 Co1 O9 89.1(2) . .
O7 Co1 O9 87.6(2) 2_665 .
O14 Co1 O9 93.1(2) . .
O2 Co1 N4 87.3(2) . 1_545
O7 Co1 N4 95.3(3) 2_665 1_545
O14 Co1 N4 92.2(3) . 1_545
O9 Co1 N4 173.8(2) . 1_545
O2 Co1 O13 85.2(2) . .
O7 Co1 O13 86.5(2) 2_665 .
O14 Co1 O13 172.0(2) . .
O9 Co1 O13 78.9(2) . .
N4 Co1 O13 95.8(2) 1_545 .
O1 Co2 O5 174.5(3) . .
O1 Co2 O9 91.4(2) . .
O5 Co2 O9 93.6(2) . .
O1 Co2 N1 85.5(10) . .
O5 Co2 N1 89.4(10) . .
O9 Co2 N1 173.8(11) . .
O1 Co2 N1' 82.6(6) . .
O5 Co2 N1' 92.2(6) . .
O9 Co2 N1' 170.6(6) . .
N1 Co2 N1' 3.4(14) . .
O1 Co2 N3 92.9(3) . .
O5 Co2 N3 89.4(3) . .
O9 Co2 N3 89.8(3) . .
N1 Co2 N3 95.8(12) . .
N1' Co2 N3 97.7(7) . .
O1 Co2 O13 90.6(2) . .
O5 Co2 O13 88.2(2) . .
O9 Co2 O13 77.7(2) . .
N1 Co2 O13 96.9(12) . .
N1' Co2 O13 95.1(7) . .
N3 Co2 O13 167.1(3) . .
O3 Co3 O12 175.3(2) 1_664 .
O3 Co3 N6 87.4(7) 1_664 2_785
O12 Co3 N6 91.2(7) . 2_785
O3 Co3 O11 89.4(2) 1_664 2_775
O12 Co3 O11 95.0(2) . 2_775
N6 Co3 O11 87.7(6) 2_785 2_775
O3 Co3 O27 89.5(3) 1_664 .
O12 Co3 O27 92.3(3) . .
N6 Co3 O27 173.3(6) 2_785 .
O11 Co3 O27 86.4(2) 2_775 .
O3 Co3 N2' 90(5) 1_664 2_565
O12 Co3 N2' 85(5) . 2_565
N6 Co3 N2' 90(6) 2_785 2_565
O11 Co3 N2' 178(6) 2_775 2_565
O27 Co3 N2' 96(6) . 2_565
O3 Co3 N5 91.7(6) 1_664 .
O12 Co3 N5 87.2(6) . .
N6 Co3 N5 5.0(12) 2_785 .
O11 Co3 N5 85.1(6) 2_775 .
O27 Co3 N5 171.4(6) . .
N2' Co3 N5 93(6) 2_565 .
O3 Co3 N2 87(9) 1_664 2_565
O12 Co3 N2 89(9) . 2_565
N6 Co3 N2 93(10) 2_785 2_565
O11 Co3 N2 176(10) 2_775 2_565
O27 Co3 N2 93(10) . 2_565
N2' Co3 N2 5(10) 2_565 2_565
N5 Co3 N2 96(10) . 2_565
O2 C1 O1 127.8(8) . .
O2 C1 C2 116.6(7) . .
O1 C1 C2 115.6(8) . .
C3 C2 C7 118.9(8) . .
C3 C2 C1 119.0(8) . .
C7 C2 C1 122.1(8) . .
C2 C3 C4 121.3(9) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C5 C4 C3 122.0(9) . .
C5 C4 H4A 119.0 . .
C3 C4 H4A 119.0 . .
C4 C5 C6 116.2(8) . .
C4 C5 C8 120.3(9) . .
C6 C5 C8 123.4(9) . .
C7 C6 C5 120.4(9) . .
C7 C6 N7' 116.8(16) . .
C5 C6 N7' 121.0(15) . .
C7 C6 N7 117.5(15) . .
C5 C6 N7 120.6(15) . .
N7' C6 N7 25.4(12) . .
C6 C7 C2 120.9(9) . .
C6 C7 H7A 119.5 . .
C2 C7 H7A 119.5 . .
C13 C8 C9 116.3(9) . .
C13 C8 C5 124.2(11) . .
C9 C8 C5 118.1(10) . .
C8 C9 C10 122.4(10) . .
C8 C9 N8' 128.2(12) . .
C10 C9 N8' 107.8(12) . .
C11 C10 C9 119.0(10) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C12 C11 C10 119.1(9) . .
C12 C11 C14 122.1(8) . .
C10 C11 C14 118.8(9) . .
C11 C12 C13 121.1(9) . .
C11 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C8 C13 C12 121.8(9) . .
C8 C13 N8 126.8(10) . .
C12 C13 N8 111.3(10) . .
O4 C14 O3 125.7(8) . .
O4 C14 C11 119.9(8) . .
O3 C14 C11 114.4(8) . .
O6 C15 O5 125.0(8) . .
O6 C15 C16 119.4(8) . .
O5 C15 C16 115.6(8) . .
C21 C16 C17 116.4(9) . .
C21 C16 C15 122.7(8) . .
C17 C16 C15 120.8(9) . .
C16 C17 C18 120.3(13) . .
C16 C17 H17A 119.9 . .
C18 C17 H17A 119.9 . .
C19 C18 C17 123.7(14) . .
C19 C18 H18A 118.1 . .
C17 C18 H18A 118.1 . .
C18 C19 C20 114.0(10) . .
C18 C19 C22 118.1(11) . .
C20 C19 C22 127.4(10) . .
C19 C20 C21 123.7(9) . .
C19 C20 N9' 112.4(12) . .
C21 C20 N9' 123.2(12) . .
C19 C20 N9 123.5(12) . .
C21 C20 N9 111.0(11) . .
N9' C20 N9 25.0(12) . .
C16 C21 C20 121.9(8) . .
C16 C21 H21A 119.1 . .
C20 C21 H21A 119.1 . .
C27 C22 C23 118.9(9) . .
C27 C22 C19 120.6(12) . .
C23 C22 C19 120.5(12) . .
C24 C23 C22 118.0(11) . .
C24 C23 N10' 112.8(12) . .
C22 C23 N10' 127.4(11) . .
C25 C24 C23 122.7(12) . .
C25 C24 H24A 118.6 . .
C23 C24 H24A 118.6 . .
C26 C25 C24 119.2(10) . .
C26 C25 C28 121.0(10) . .
C24 C25 C28 119.8(10) . .
C25 C26 C27 123.3(11) . .
C25 C26 H26A 118.4 . .
C27 C26 H26A 118.4 . .
C26 C27 C22 117.5(10) . .
C26 C27 N10 111.9(12) . .
C22 C27 N10 128.7(11) . .
O7 C28 O8 126.1(9) . .
O7 C28 C25 115.4(9) . .
O8 C28 C25 118.5(9) . .
O10 C29 O9 126.2(8) . .
O10 C29 C30 118.8(8) . .
O9 C29 C30 115.0(7) . .
C35 C30 C31 119.5(7) . .
C35 C30 C29 120.4(8) . .
C31 C30 C29 120.1(8) . .
C32 C31 C30 119.9(8) . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C33 C32 C31 121.8(8) . .
C33 C32 H32A 119.1 . .
C31 C32 H32A 119.1 . .
C32 C33 C34 118.0(8) . .
C32 C33 C36 117.3(8) . .
C34 C33 C36 124.5(8) . .
C35 C34 C33 121.5(8) . .
C35 C34 N11 116.8(8) . .
C33 C34 N11 121.7(8) . .
C30 C35 C34 119.3(8) . .
C30 C35 H35A 120.3 . .
C34 C35 H35A 120.3 . .
C41 C36 C37 116.8(8) . .
C41 C36 C33 126.2(8) . .
C37 C36 C33 116.2(7) . .
C38 C37 C36 121.8(8) . .
C38 C37 H37A 119.1 . .
C36 C37 H37A 119.1 . .
C37 C38 C39 120.9(8) . .
C37 C38 H38A 119.5 . .
C39 C38 H38A 119.5 . .
C38 C39 C40 118.9(7) . .
C38 C39 C42 120.6(7) . .
C40 C39 C42 120.4(7) . .
C41 C40 C39 119.3(8) . .
C41 C40 H40A 120.3 . .
C39 C40 H40A 120.3 . .
C36 C41 C40 122.2(8) . .
C36 C41 N12 121.3(8) . .
C40 C41 N12 116.5(8) . .
O11 C42 O12 126.2(8) . .
O11 C42 C39 117.3(7) . .
O12 C42 C39 116.4(7) . .
C43 N1 C47 120.0 . .
C43 N1 Co2 120(2) . .
C47 N1 Co2 117(2) . .
C44 C43 N1 120.0 . .
C44 C43 H43A 120.0 . .
N1 C43 H43A 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44A 120.0 . .
C45 C44 H44A 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 C48 124(3) . .
C46 C45 C48 115(3) . .
C47 C46 C45 120.0 . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C46 C47 N1 120.0 . .
C46 C47 H47A 120.0 . .
N1 C47 H47A 120.0 . .
C49 C48 C45 108(4) . .
C49 C48 H48A 110.2 . .
C45 C48 H48A 110.2 . .
C49 C48 H48B 110.2 . .
C45 C48 H48B 110.2 . .
H48A C48 H48B 108.5 . .
C48 C49 C50 113(5) . .
C48 C49 H49A 109.1 . .
C50 C49 H49A 109.1 . .
C48 C49 H49B 109.1 . .
C50 C49 H49B 109.1 . .
H49A C49 H49B 107.8 . .
C51 C50 C54 120.0 . .
C51 C50 C49 123(4) . .
C54 C50 C49 117(4) . .
C50 C51 C52 120.0 . .
C50 C51 H51A 120.0 . .
C52 C51 H51A 120.0 . .
C51 C52 N2 120.0 . .
C51 C52 H52A 120.0 . .
N2 C52 H52A 120.0 . .
C53 N2 C52 120.0 . .
C53 N2 Co3 128(2) . 2_565
C52 N2 Co3 112(2) . 2_565
N2 C53 C54 120.0 . .
N2 C53 H53A 120.0 . .
C54 C53 H53A 120.0 . .
C53 C54 C50 120.0 . .
C53 C54 H54A 120.0 . .
C50 C54 H54A 120.0 . .
C43' N1' C47' 120.0 . .
C43' N1' Co2 121.7(13) . .
C47' N1' Co2 117.8(13) . .
N1' C43' C44' 120.0 . .
N1' C43' H43B 120.0 . .
C44' C43' H43B 120.0 . .
C45' C44' C43' 120.0 . .
C45' C44' H44B 120.0 . .
C43' C44' H44B 120.0 . .
C44' C45' C46' 120.0 . .
C44' C45' C48' 118.4(19) . .
C46' C45' C48' 121.6(19) . .
C47' C46' C45' 120.0 . .
C47' C46' H46B 120.0 . .
C45' C46' H46B 120.0 . .
C46' C47' N1' 120.0 . .
C46' C47' H47B 120.0 . .
N1' C47' H47B 120.0 . .
C49' C48' C45' 113(2) . .
C49' C48' H48C 108.9 . .
C45' C48' H48C 108.9 . .
C49' C48' H48D 108.9 . .
C45' C48' H48D 108.9 . .
H48C C48' H48D 107.7 . .
C48' C49' C50' 113(3) . .
C48' C49' H49C 108.9 . .
C50' C49' H49C 108.9 . .
C48' C49' H49D 108.9 . .
C50' C49' H49D 108.9 . .
H49C C49' H49D 107.7 . .
C51' C50' C54' 120.0 . .
C51' C50' C49' 118(3) . .
C54' C50' C49' 122(3) . .
C52' C51' C50' 120.0 . .
C52' C51' H51B 120.0 . .
C50' C51' H51B 120.0 . .
C51' C52' N2' 120.0 . .
C51' C52' H52B 120.0 . .
N2' C52' H52B 120.0 . .
C53' N2' C52' 120.0 . .
C53' N2' Co3 116.9(12) . 2_565
C52' N2' Co3 122.7(12) . 2_565
C54' C53' N2' 120.0 . .
C54' C53' H53B 120.0 . .
N2' C53' H53B 120.0 . .
C53' C54' C50' 120.0 . .
C53' C54' H54B 120.0 . .
C50' C54' H54B 120.0 . .
C59 N3 C55 115.8(8) . .
C59 N3 Co2 121.3(6) . .
C55 N3 Co2 119.9(6) . .
N3 C55 C56 123.4(10) . .
N3 C55 H55A 118.3 . .
C56 C55 H55A 118.3 . .
C57 C56 C55 120.3(10) . .
C57 C56 H56A 119.9 . .
C55 C56 H56A 119.9 . .
C56 C57 C58 117.0(9) . .
C56 C57 C60 118.8(10) . .
C58 C57 C60 124.2(10) . .
C57 C58 C59 121.1(9) . .
C57 C58 H58A 119.4 . .
C59 C58 H58A 119.4 . .
N3 C59 C58 122.4(9) . .
N3 C59 H59A 118.8 . .
C58 C59 H59A 118.8 . .
C61 C60 C57 119.5(9) . .
C61 C60 H60A 107.4 . .
C57 C60 H60A 107.4 . .
C61 C60 H60B 107.4 . .
C57 C60 H60B 107.4 . .
H60A C60 H60B 107.0 . .
C60 C61 C62 108.9(9) . .
C60 C61 H61A 109.9 . .
C62 C61 H61A 109.9 . .
C60 C61 H61B 109.9 . .
C62 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
C66 C62 C63 116.5(9) . .
C66 C62 C61 121.4(9) . .
C63 C62 C61 121.6(10) . .
C64 C63 C62 119.5(10) . .
C64 C63 H63A 120.2 . .
C62 C63 H63A 120.2 . .
N4 C64 C63 123.3(9) . .
N4 C64 H64A 118.3 . .
C63 C64 H64A 118.3 . .
N4 C65 C66 126.1(10) . .
N4 C65 H65A 117.0 . .
C66 C65 H65A 117.0 . .
C65 C66 C62 119.8(10) . .
C65 C66 H66A 120.1 . .
C62 C66 H66A 120.1 . .
C65 N4 C64 114.6(8) . .
C65 N4 Co1 123.9(6) . 1_565
C64 N4 Co1 121.4(6) . 1_565
C67 N5 C71 120.0 . .
C67 N5 Co3 119.4(11) . .
C71 N5 Co3 120.0(10) . .
C68 C67 N5 120.0 . .
C68 C67 H67 120.0 . .
N5 C67 H67 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 C72 120.7(15) . .
C70 C69 C72 119.3(15) . .
C71 C70 C69 120.0 . .
C71 C70 H70 120.0 . .
C69 C70 H70 120.0 . .
C70 C71 N5 120.0 . .
C70 C71 H71 120.0 . .
N5 C71 H71 120.0 . .
C73 C72 C69 110(2) . .
C73 C72 H72A 109.6 . .
C69 C72 H72A 109.6 . .
C73 C72 H72B 109.6 . .
C69 C72 H72B 109.6 . .
H72A C72 H72B 108.1 . .
C78 N6 C74 120.0 . .
C78 N6 Co3 119.8(12) . 2_785
C74 N6 Co3 118.4(12) . 2_785
N6 C78 C77 120.0 . .
N6 C78 H78A 120.0 . .
C77 C78 H78A 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 H77A 120.0 . .
C78 C77 H77A 120.0 . .
C75 C76 C77 120.0 . .
C75 C76 C73 121.9(17) . .
C77 C76 C73 118.1(17) . .
C76 C75 C74 120.0 . .
C76 C75 H75A 120.0 . .
C74 C75 H75A 120.0 . .
C75 C74 N6 120.0 . .
C75 C74 H74A 120.0 . .
N6 C74 H74A 120.0 . .
C72 C73 C76 114.2(17) . .
C72 C73 H73A 108.7 . .
C76 C73 H73A 108.7 . .
C72 C73 H73B 108.7 . .
C76 C73 H73B 108.7 . .
H73A C73 H73B 107.6 . .
C1 O1 Co2 125.4(5) . .
C1 O2 Co1 134.9(5) . .
C14 O3 Co3 134.9(6) . 1_446
C15 O5 Co2 133.5(6) . .
C28 O7 Co1 132.2(6) . 2_665
C29 O9 Co2 125.8(5) . .
C29 O9 Co1 125.6(5) . .
Co2 O9 Co1 102.3(2) . .
C42 O11 Co3 132.8(5) . 2_775
C42 O12 Co3 129.2(5) . .
Co1 O13 Co2 93.1(2) . .
Co1 O13 H13A 108(6) . .
Co2 O13 H13A 102(5) . .
Co1 O13 H13B 107(6) . .
Co2 O13 H13B 138(6) . .
H13A O13 H13B 106(3) . .
Co1 O14 H14A 97(6) . .
Co1 O14 H14B 121(7) . .
H14A O14 H14B 108(3) . .
O15 N7 O16 121(3) . .
O15 N7 C6 120(3) . .
O16 N7 C6 115(4) . .
O15' N7' O16' 122(2) . .
O15' N7' C6 119(3) . .
O16' N7' C6 116(4) . .
O18 N8 O17 116.3(18) . .
O18 N8 C13 126.5(17) . .
O17 N8 C13 117.2(16) . .
O18' N8' O17' 114(2) . .
O18' N8' C9 127.2(17) . .
O17' N8' C9 115.7(17) . .
O20 N9 O19 124(2) . .
O20 N9 C20 116(3) . .
O19 N9 C20 119.9(19) . .
O20' N9' O19' 123(3) . .
O20' N9' C20 122(3) . .
O19' N9' C20 114.1(19) . .
O21 N10 O22 116.2(15) . .
O21 N10 C27 114.5(16) . .
O22 N10 C27 129.3(17) . .
O21' N10' O22' 115.3(15) . .
O21' N10' C23 120.8(17) . .
O22' N10' C23 122.0(16) . .
O24 N11 O23 121.7(10) . .
O24 N11 C34 118.9(9) . .
O23 N11 C34 119.4(9) . .
O25 N12 O26 122.4(9) . .
O25 N12 C41 119.0(9) . .
O26 N12 C41 118.6(8) . .
Co3 O27 H27A 136(6) . .
Co3 O27 H27B 111(6) . .
H27A O27 H27B 112(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.033(6) .
Co1 O7 2.041(6) 2_665
Co1 O14 2.086(6) .
Co1 O9 2.133(6) .
Co1 N4 2.141(7) 1_545
Co1 O13 2.217(6) .
Co2 O1 2.039(6) .
Co2 O5 2.068(6) .
Co2 O9 2.087(6) .
Co2 N1 2.11(4) .
Co2 N1' 2.14(2) .
Co2 N3 2.166(8) .
Co2 O13 2.311(6) .
Co3 O3 2.087(6) 1_664
Co3 O12 2.088(5) .
Co3 N6 2.098(15) 2_785
Co3 O11 2.111(6) 2_775
Co3 O27 2.118(6) .
Co3 N2' 2.15(14) 2_565
Co3 N5 2.193(14) .
Co3 N2 2.2(3) 2_565
C1 O2 1.223(10) .
C1 O1 1.284(9) .
C1 C2 1.525(11) .
C2 C3 1.366(12) .
C2 C7 1.381(12) .
C3 C4 1.375(12) .
C3 H3A 0.9300 .
C4 C5 1.374(14) .
C4 H4A 0.9300 .
C5 C6 1.445(14) .
C5 C8 1.477(13) .
C6 C7 1.367(13) .
C6 N7' 1.484(18) .
C6 N7 1.491(17) .
C7 H7A 0.9300 .
C8 C13 1.384(14) .
C8 C9 1.388(16) .
C9 C10 1.411(15) .
C9 N8' 1.508(15) .
C10 C11 1.390(13) .
C10 H10A 0.9300 .
C11 C12 1.366(12) .
C11 C14 1.498(12) .
C12 C13 1.394(12) .
C12 H12A 0.9300 .
C13 N8 1.519(15) .
C14 O4 1.230(11) .
C14 O3 1.272(10) .
C15 O6 1.260(11) .
C15 O5 1.268(10) .
C15 C16 1.484(11) .
C16 C21 1.352(12) .
C16 C17 1.360(14) .
C17 C18 1.393(16) .
C17 H17A 0.9300 .
C18 C19 1.351(18) .
C18 H18A 0.9300 .
C19 C20 1.355(14) .
C19 C22 1.503(13) .
C20 C21 1.363(12) .
C20 N9' 1.495(17) .
C20 N9 1.506(17) .
C21 H21A 0.9300 .
C22 C27 1.424(17) .
C22 C23 1.434(17) .
C23 C24 1.375(14) .
C23 N10' 1.550(9) .
C24 C25 1.371(14) .
C24 H24A 0.9300 .
C25 C26 1.334(14) .
C25 C28 1.529(12) .
C26 C27 1.402(14) .
C26 H26A 0.9300 .
C27 N10 1.541(9) .
C28 O7 1.246(11) .
C28 O8 1.247(12) .
C29 O10 1.222(10) .
C29 O9 1.305(10) .
C29 C30 1.510(11) .
C30 C35 1.376(11) .
C30 C31 1.393(11) .
C31 C32 1.386(11) .
C31 H31A 0.9300 .
C32 C33 1.359(12) .
C32 H32A 0.9300 .
C33 C34 1.396(12) .
C33 C36 1.519(11) .
C34 C35 1.394(11) .
C34 N11 1.469(12) .
C35 H35A 0.9300 .
C36 C41 1.387(11) .
C36 C37 1.399(12) .
C37 C38 1.362(11) .
C37 H37A 0.9300 .
C38 C39 1.384(11) .
C38 H38A 0.9300 .
C39 C40 1.395(11) .
C39 C42 1.515(11) .
C40 C41 1.388(11) .
C40 H40A 0.9300 .
C41 N12 1.478(11) .
C42 O11 1.242(10) .
C42 O12 1.265(9) .
N1 C43 1.3900 .
N1 C47 1.3900 .
C43 C44 1.3900 .
C43 H43A 0.9300 .
C44 C45 1.3900 .
C44 H44A 0.9300 .
C45 C46 1.3900 .
C45 C48 1.61(6) .
C46 C47 1.3900 .
C46 H46A 0.9300 .
C47 H47A 0.9300 .
C48 C49 1.50(2) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.519(19) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.3900 .
C50 C54 1.3900 .
C51 C52 1.3900 .
C51 H51A 0.9300 .
C52 N2 1.3900 .
C52 H52A 0.9300 .
N2 C53 1.3900 .
N2 Co3 2.20(3) 2_565
C53 C54 1.3900 .
C53 H53A 0.9300 .
C54 H54A 0.9300 .
N1' C43' 1.3900 .
N1' C47' 1.3900 .
C43' C44' 1.3900 .
C43' H43B 0.9300 .
C44' C45' 1.3900 .
C44' H44B 0.9300 .
C45' C46' 1.3900 .
C45' C48' 1.50(3) .
C46' C47' 1.3900 .
C46' H46B 0.9300 .
C47' H47B 0.9300 .
C48' C49' 1.494(19) .
C48' H48C 0.9700 .
C48' H48D 0.9700 .
C49' C50' 1.526(15) .
C49' H49C 0.9700 .
C49' H49D 0.9700 .
C50' C51' 1.3900 .
C50' C54' 1.3900 .
C51' C52' 1.3900 .
C51' H51B 0.9300 .
C52' N2' 1.3900 .
C52' H52B 0.9300 .
N2' C53' 1.3900 .
N2' Co3 2.146(17) 2_565
C53' C54' 1.3900 .
C53' H53B 0.9300 .
C54' H54B 0.9300 .
N3 C59 1.337(11) .
N3 C55 1.356(12) .
C55 C56 1.371(13) .
C55 H55A 0.9300 .
C56 C57 1.355(13) .
C56 H56A 0.9300 .
C57 C58 1.366(13) .
C57 C60 1.513(13) .
C58 C59 1.378(13) .
C58 H58A 0.9300 .
C59 H59A 0.9300 .
C60 C61 1.474(14) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 C62 1.532(13) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C66 1.370(14) .
C62 C63 1.384(14) .
C63 C64 1.383(13) .
C63 H63A 0.9300 .
C64 N4 1.348(12) .
C64 H64A 0.9300 .
C65 N4 1.316(11) .
C65 C66 1.349(13) .
C65 H65A 0.9300 .
C66 H66A 0.9300 .
N4 Co1 2.141(7) 1_565
N5 C67 1.3900 .
N5 C71 1.3900 .
C67 C68 1.3900 .
C67 H67 0.9300 .
C68 C69 1.3900 .
C68 H68 0.9300 .
C69 C70 1.3900 .
C69 C72 1.58(3) .
C70 C71 1.3900 .
C70 H70 0.9300 .
C71 H71 0.9300 .
C72 C73 1.49(3) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
N6 C78 1.3900 .
N6 C74 1.3900 .
N6 Co3 2.098(15) 2_785
C78 C77 1.3900 .
C78 H78A 0.9300 .
C77 C76 1.3900 .
C77 H77A 0.9300 .
C76 C75 1.3900 .
C76 C73 1.52(3) .
C75 C74 1.3900 .
C75 H75A 0.9300 .
C74 H74A 0.9300 .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
O3 Co3 2.087(6) 1_446
O7 Co1 2.041(6) 2_665
O11 Co3 2.111(6) 2_775
O13 H13A 0.87(2) .
O13 H13B 0.87(2) .
O14 H14A 0.86(2) .
O14 H14B 0.85(2) .
N7 O15 1.208(17) .
N7 O16 1.21(2) .
N7' O15' 1.196(18) .
N7' O16' 1.21(2) .
N8 O18 1.218(16) .
N8 O17 1.221(16) .
N8' O18' 1.19(2) .
N8' O17' 1.227(16) .
N9 O20 1.183(17) .
N9 O19 1.217(17) .
N9' O20' 1.183(18) .
N9' O19' 1.228(17) .
N10 O21 1.232(15) .
N10 O22 1.234(15) .
N10' O21' 1.210(15) .
N10' O22' 1.224(14) .
N11 O24 1.202(11) .
N11 O23 1.204(11) .
N12 O25 1.178(10) .
N12 O26 1.189(10) .
O27 H27A 0.85(2) .
O27 H27B 0.85(2) .
