#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508493.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_4508493
loop_
_publ_author_name
'Mukherjee, Sandip'
'Samanta, Dipak'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 New Structural Topologies in a Series of 3d Metal Complexes with Isomeric
 Phenylenediacetates and 1,3,5-Tris(1-imidazolyl)benzene Ligand:
 Syntheses, Structures, and Magnetic and Luminescence Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5335
_journal_paper_doi               10.1021/cg4011967
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C95 H76 Co5 N18 O23, 7(O)'
_chemical_formula_sum            'C95 H76 Co5 N18 O30'
_chemical_formula_weight         2244.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.604(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2061(8)
_cell_length_b                   16.2099(7)
_cell_length_c                   34.9123(16)
_cell_measurement_reflns_used    19867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      1.28
_cell_volume                     9705.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1650
_diffrn_reflns_av_unetI/netI     0.3349
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            199398
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.8080
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             4588
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1308
_refine_ls_number_reflns         19867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.2490
_refine_ls_R_factor_gt           0.0789
_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)+(0.0924P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                9160
_reflns_number_total             19867
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg4011967_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4508493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.11369(5) 0.21872(5) 0.01183(2) 0.0300(2) Uani 1 1 d .
Co2 Co -0.10983(5) 0.26384(5) 0.01108(2) 0.0313(2) Uani 1 1 d .
Co3 Co -0.41488(5) 0.56911(5) -0.14667(2) 0.0342(2) Uani 1 1 d .
Co4 Co -0.04800(5) 0.52725(6) -0.33625(2) 0.0375(2) Uani 1 1 d .
Co5 Co -0.72033(5) 0.24426(6) -0.20507(2) 0.0413(3) Uani 1 1 d .
N1 N 0.1058(3) 0.2741(3) -0.04113(13) 0.0308(12) Uani 1 1 d .
N2 N 0.0555(3) 0.3234(3) -0.09658(13) 0.0283(12) Uani 1 1 d .
N3 N -0.3152(3) 0.4980(3) -0.13221(14) 0.0350(13) Uani 1 1 d .
N4 N -0.1990(3) 0.4396(3) -0.13109(14) 0.0323(12) Uani 1 1 d .
N5 N -0.0137(3) 0.4603(3) -0.28664(14) 0.0349(13) Uani 1 1 d .
N6 N -0.0078(3) 0.4215(3) -0.22607(13) 0.0334(13) Uani 1 1 d .
N7 N -0.2258(3) 0.2348(3) -0.01210(14) 0.0343(13) Uani 1 1 d .
N8 N -0.3534(3) 0.2276(3) -0.02784(14) 0.0318(12) Uani 1 1 d .
N9 N -0.6020(3) 0.3560(3) 0.09553(14) 0.0383(14) Uani 1 1 d .
N10 N -0.5838(3) 0.2910(3) 0.04140(14) 0.0328(12) Uani 1 1 d .
N11 N -0.6795(3) 0.2130(3) -0.14759(14) 0.0368(13) Uani 1 1 d .
N12 N -0.6142(3) 0.2007(3) -0.09041(14) 0.0324(12) Uani 1 1 d .
N13 N -0.4518(3) 0.4998(4) -0.19654(15) 0.0427(14) Uani 1 1 d .
N14 N -0.4620(3) 0.4447(3) -0.25449(14) 0.0335(13) Uani 1 1 d .
N15 N -0.1507(3) 0.4592(4) -0.34888(15) 0.0463(15) Uani 1 1 d .
N16 N -0.2712(3) 0.4150(3) -0.34831(14) 0.0372(13) Uani 1 1 d .
N17 N -0.5994(3) 0.2941(3) -0.43608(14) 0.0307(12) Uani 1 1 d .
N18 N -0.5401(3) 0.3371(3) -0.38108(13) 0.0282(12) Uani 1 1 d .
C1 C 0.0184(4) 0.3866(4) 0.11455(19) 0.0398(17) Uani 1 1 d .
C2 C 0.0715(5) 0.3474(5) 0.1403(2) 0.055(2) Uani 1 1 d .
H2 H 0.1186 0.3293 0.1321 0.066 Uiso 1 1 calc R
C3 C 0.0558(5) 0.3347(5) 0.1783(2) 0.059(2) Uani 1 1 d .
H3 H 0.0932 0.3100 0.1953 0.071 Uiso 1 1 calc R
C4 C -0.0140(5) 0.3579(5) 0.1910(2) 0.056(2) Uani 1 1 d .
C5 C -0.0662(5) 0.3964(6) 0.1656(2) 0.072(3) Uani 1 1 d .
H5 H -0.1133 0.4144 0.1740 0.086 Uiso 1 1 calc R
C6 C -0.0511(4) 0.4095(5) 0.1279(2) 0.054(2) Uani 1 1 d .
H6 H -0.0889 0.4344 0.1112 0.065 Uiso 1 1 calc R
C7 C 0.0354(4) 0.4066(4) 0.07343(17) 0.0446(18) Uani 1 1 d .
H7A H -0.0110 0.4306 0.0603 0.054 Uiso 1 1 calc R
H7B H 0.0762 0.4480 0.0741 0.054 Uiso 1 1 calc R
C8 C 0.0600(4) 0.3347(4) 0.05047(18) 0.0356(16) Uani 1 1 d .
C9 C -0.0319(5) 0.3466(6) 0.2324(2) 0.082(3) Uani 1 1 d .
H9A H 0.0143 0.3245 0.2465 0.098 Uiso 1 1 calc R
H9B H -0.0413 0.4006 0.2430 0.098 Uiso 1 1 calc R
C10 C -0.0992(4) 0.2924(5) 0.24016(19) 0.0462(19) Uani 1 1 d .
C11 C -0.9991(4) 0.0703(4) -0.09051(19) 0.0419(17) Uani 1 1 d .
C12 C -1.0363(5) 0.1226(6) -0.1165(2) 0.078(3) Uani 1 1 d .
H12 H -1.0812 0.1497 -0.1102 0.094 Uiso 1 1 calc R
C13 C -1.0092(6) 0.1359(7) -0.1516(2) 0.090(3) Uani 1 1 d .
H13 H -1.0359 0.1722 -0.1685 0.109 Uiso 1 1 calc R
C14 C -0.9449(5) 0.0984(5) -0.1624(2) 0.053(2) Uani 1 1 d .
C15 C -0.9048(4) 0.0492(4) -0.1359(2) 0.052(2) Uani 1 1 d .
H15 H -0.8590 0.0241 -0.1423 0.063 Uiso 1 1 calc R
C16 C -0.9301(4) 0.0357(4) -0.1001(2) 0.0466(18) Uani 1 1 d .
H16 H -0.9007 0.0033 -0.0824 0.056 Uiso 1 1 calc R
C17 C -1.0306(5) 0.0532(4) -0.05235(19) 0.052(2) Uani 1 1 d .
H17A H -1.0044 0.0052 -0.0409 0.062 Uiso 1 1 calc R
H17B H -1.0857 0.0403 -0.0565 0.062 Uiso 1 1 calc R
C18 C -1.0202(4) 0.1248(4) -0.02473(18) 0.0329(15) Uani 1 1 d .
C19 C -0.9182(5) 0.1111(6) -0.2025(2) 0.082(3) Uani 1 1 d .
H19A H -0.9591 0.1391 -0.2182 0.098 Uiso 1 1 calc R
H19B H -0.9100 0.0576 -0.2140 0.098 Uiso 1 1 calc R
C20 C -0.8434(4) 0.1612(6) -0.20237(19) 0.051(2) Uani 1 1 d .
C21 C -0.7590(5) 0.4761(4) -0.0130(2) 0.050(2) Uani 1 1 d .
C22 C -0.7653(5) 0.4386(5) -0.0479(3) 0.070(3) Uani 1 1 d .
H22 H -0.8139 0.4232 -0.0591 0.084 Uiso 1 1 calc R
C23 C -0.6983(6) 0.4231(5) -0.0667(3) 0.073(3) Uani 1 1 d .
H23 H -0.7029 0.3982 -0.0908 0.087 Uiso 1 1 calc R
C24 C -0.6259(5) 0.4438(5) -0.0504(3) 0.063(2) Uani 1 1 d .
C25 C -0.6217(5) 0.4808(6) -0.0157(3) 0.084(3) Uani 1 1 d .
H25 H -0.5732 0.4969 -0.0044 0.101 Uiso 1 1 calc R
C26 C -0.6870(5) 0.4954(6) 0.0036(2) 0.076(3) Uani 1 1 d .
H26 H -0.6820 0.5186 0.0280 0.091 Uiso 1 1 calc R
C27 C -0.8313(4) 0.4983(4) 0.0068(2) 0.055(2) Uani 1 1 d .
H27A H -0.8738 0.4623 -0.0025 0.066 Uiso 1 1 calc R
H27B H -0.8214 0.4893 0.0342 0.066 Uiso 1 1 calc R
C28 C -0.8550(4) 0.5870(4) -0.00041(19) 0.0368(16) Uani 1 1 d .
C29 C -0.5535(5) 0.4336(5) -0.0717(3) 0.084(3) Uani 1 1 d .
H29A H -0.5085 0.4336 -0.0531 0.101 Uiso 1 1 calc R
H29B H -0.5557 0.3800 -0.0841 0.101 Uiso 1 1 calc R
C30 C -0.5408(5) 0.4980(5) -0.1017(2) 0.0505(19) Uani 1 1 d .
C31 C -0.3316(5) 0.7617(5) -0.2474(2) 0.053(2) Uani 1 1 d .
C32 C -0.3464(6) 0.7325(8) -0.2828(3) 0.120(5) Uani 1 1 d .
H32 H -0.3965 0.7136 -0.2901 0.144 Uiso 1 1 calc R
C33 C -0.2915(7) 0.7290(8) -0.3088(3) 0.109(4) Uani 1 1 d .
H33 H -0.3056 0.7073 -0.3331 0.131 Uiso 1 1 calc R
C34 C -0.2195(6) 0.7552(5) -0.3012(2) 0.056(2) Uani 1 1 d .
C35 C -0.2020(6) 0.7827(6) -0.2652(3) 0.098(4) Uani 1 1 d .
H35 H -0.1513 0.7996 -0.2579 0.118 Uiso 1 1 calc R
C36 C -0.2572(7) 0.7861(6) -0.2391(3) 0.098(4) Uani 1 1 d .
H36 H -0.2428 0.8061 -0.2145 0.117 Uiso 1 1 calc R
C37 C -0.3916(5) 0.7629(4) -0.2189(2) 0.059(2) Uani 1 1 d .
H37A H -0.4424 0.7681 -0.2328 0.070 Uiso 1 1 calc R
H37B H -0.3833 0.8121 -0.2032 0.070 Uiso 1 1 calc R
C38 C -0.3938(6) 0.6897(5) -0.1923(2) 0.054(2) Uani 1 1 d .
C39 C -0.1577(6) 0.7467(5) -0.3293(3) 0.077(3) Uani 1 1 d .
H39A H -0.1168 0.7867 -0.3227 0.093 Uiso 1 1 calc R
H39B H -0.1807 0.7604 -0.3548 0.093 Uiso 1 1 calc R
C40 C -0.1209(5) 0.6620(5) -0.3308(2) 0.053(2) Uani 1 1 d .
C41 C 0.3007(5) 0.0008(5) 0.00475(19) 0.0490(19) Uani 1 1 d .
C42 C 0.2567(4) -0.0309(5) -0.0261(2) 0.059(2) Uani 1 1 d .
H42 H 0.2026 -0.0273 -0.0271 0.071 Uiso 1 1 calc R
C43 C 0.2919(5) -0.0683(5) -0.0558(2) 0.066(2) Uani 1 1 d .
H43 H 0.2610 -0.0901 -0.0764 0.079 Uiso 1 1 calc R
C44 C 0.3712(5) -0.0738(5) -0.0556(2) 0.055(2) Uani 1 1 d .
C45 C 0.4118(6) -0.0411(8) -0.0260(3) 0.118(5) Uani 1 1 d .
H45 H 0.4659 -0.0423 -0.0257 0.142 Uiso 1 1 calc R
C46 C 0.3788(5) -0.0052(7) 0.0044(3) 0.105(4) Uani 1 1 d .
H46 H 0.4107 0.0151 0.0251 0.126 Uiso 1 1 calc R
C47 C 0.2624(5) 0.0369(5) 0.0387(2) 0.071(3) Uani 1 1 d .
H47A H 0.2331 -0.0068 0.0499 0.085 Uiso 1 1 calc R
H47B H 0.3035 0.0532 0.0579 0.085 Uiso 1 1 calc R
C48 C 0.2092(4) 0.1087(4) 0.03151(18) 0.0366(16) Uani 1 1 d .
C49 C 0.4117(6) -0.1157(5) -0.0874(2) 0.079(3) Uani 1 1 d .
H49A H 0.3785 -0.1594 -0.0985 0.095 Uiso 1 1 calc R
H49B H 0.4598 -0.1407 -0.0766 0.095 Uiso 1 1 calc R
C50 C 0.4303(7) -0.0559(5) -0.1191(2) 0.067(3) Uani 1 1 d .
C51 C 0.0019(4) 0.3619(4) -0.12387(16) 0.0293(14) Uani 1 1 d .
C52 C -0.0713(4) 0.3838(3) -0.11397(17) 0.0303(15) Uani 1 1 d .
H52 H -0.0858 0.3747 -0.0892 0.036 Uiso 1 1 calc R
C53 C -0.1222(4) 0.4194(4) -0.14135(17) 0.0304(15) Uani 1 1 d .
C54 C -0.1036(3) 0.4322(4) -0.17833(16) 0.0308(15) Uani 1 1 d .
H54 H -0.1398 0.4544 -0.1967 0.037 Uiso 1 1 calc R
C55 C -0.0295(4) 0.4112(4) -0.18768(16) 0.0287(14) Uani 1 1 d .
C56 C 0.0241(4) 0.3750(4) -0.16043(17) 0.0329(15) Uani 1 1 d .
H56 H 0.0736 0.3602 -0.1669 0.040 Uiso 1 1 calc R
C57 C 0.0494(3) 0.3188(4) -0.05780(16) 0.0294(15) Uani 1 1 d .
H57 H 0.0104 0.3440 -0.0450 0.035 Uiso 1 1 calc R
C58 C 0.1203(4) 0.2796(4) -0.10383(17) 0.0386(17) Uani 1 1 d .
H58 H 0.1400 0.2725 -0.1276 0.046 Uiso 1 1 calc R
C59 C 0.1504(4) 0.2485(4) -0.06987(18) 0.0386(17) Uani 1 1 d .
H59 H 0.1944 0.2150 -0.0665 0.046 Uiso 1 1 calc R
C60 C -0.2472(4) 0.4973(4) -0.14708(17) 0.0365(16) Uani 1 1 d .
H60 H -0.2341 0.5328 -0.1665 0.044 Uiso 1 1 calc R
C61 C -0.2405(4) 0.3991(4) -0.10434(18) 0.0432(18) Uani 1 1 d .
H61 H -0.2233 0.3553 -0.0886 0.052 Uiso 1 1 calc R
C62 C -0.3101(4) 0.4357(4) -0.10573(18) 0.0429(18) Uani 1 1 d .
H62 H -0.3500 0.4208 -0.0907 0.052 Uiso 1 1 calc R
C63 C -0.0488(4) 0.4623(4) -0.25467(17) 0.0337(15) Uani 1 1 d .
H63 H -0.0962 0.4886 -0.2520 0.040 Uiso 1 1 calc R
C64 C 0.0584(4) 0.3906(5) -0.24097(19) 0.054(2) Uani 1 1 d .
H64 H 0.0977 0.3592 -0.2282 0.065 Uiso 1 1 calc R
C65 C 0.0541(4) 0.4155(5) -0.27788(19) 0.056(2) Uani 1 1 d .
H65 H 0.0913 0.4043 -0.2951 0.067 Uiso 1 1 calc R
C66 C -0.4352(3) 0.2351(4) -0.02606(17) 0.0297(14) Uani 1 1 d .
C67 C -0.4678(4) 0.2608(4) 0.00691(17) 0.0318(15) Uani 1 1 d .
H67 H -0.4358 0.2761 0.0285 0.038 Uiso 1 1 calc R
C68 C -0.5479(4) 0.2638(4) 0.00780(16) 0.0303(15) Uani 1 1 d .
C69 C -0.5960(4) 0.2432(4) -0.02436(16) 0.0314(15) Uani 1 1 d .
H69 H -0.6500 0.2452 -0.0238 0.038 Uiso 1 1 calc R
C70 C -0.5623(3) 0.2193(4) -0.05761(16) 0.0290(14) Uani 1 1 d .
C71 C -0.4833(3) 0.2148(4) -0.05907(17) 0.0317(15) Uani 1 1 d .
H71 H -0.4619 0.1986 -0.0815 0.038 Uiso 1 1 calc R
C72 C -0.2956(4) 0.2535(4) -0.00165(18) 0.0360(16) Uani 1 1 d .
H72 H -0.3043 0.2811 0.0209 0.043 Uiso 1 1 calc R
C73 C -0.3156(4) 0.1913(5) -0.05674(19) 0.0465(19) Uani 1 1 d .
H73 H -0.3389 0.1679 -0.0791 0.056 Uiso 1 1 calc R
C74 C -0.2403(4) 0.1959(4) -0.04664(18) 0.0401(17) Uani 1 1 d .
H74 H -0.2017 0.1753 -0.0612 0.048 Uiso 1 1 calc R
C75 C -0.5507(4) 0.3336(4) 0.07154(17) 0.0391(17) Uani 1 1 d .
H75 H -0.4978 0.3458 0.0750 0.047 Uiso 1 1 calc R
C76 C -0.6626(4) 0.2869(4) 0.04718(18) 0.0442(18) Uani 1 1 d .
H76 H -0.7014 0.2614 0.0313 0.053 Uiso 1 1 calc R
C77 C -0.6715(4) 0.3267(4) 0.08010(18) 0.0426(17) Uani 1 1 d .
H77 H -0.7188 0.3335 0.0909 0.051 Uiso 1 1 calc R
C78 C -0.6183(4) 0.2387(5) -0.12548(18) 0.0460(18) Uani 1 1 d .
H78 H -0.5827 0.2777 -0.1328 0.055 Uiso 1 1 calc R
C79 C -0.6764(4) 0.1497(4) -0.09089(19) 0.0442(18) Uani 1 1 d .
H79 H -0.6899 0.1162 -0.0708 0.053 Uiso 1 1 calc R
C80 C -0.7150(4) 0.1563(4) -0.12567(18) 0.0420(17) Uani 1 1 d .
H80 H -0.7596 0.1267 -0.1338 0.050 Uiso 1 1 calc R
C81 C -0.4431(4) 0.4243(4) -0.29282(16) 0.0308(15) Uani 1 1 d .
C82 C -0.3686(4) 0.4327(4) -0.30211(17) 0.0337(15) Uani 1 1 d .
H82 H -0.3305 0.4541 -0.2845 0.040 Uiso 1 1 calc R
C83 C -0.3504(4) 0.4088(4) -0.33849(17) 0.0345(16) Uani 1 1 d .
C84 C -0.4071(4) 0.3776(4) -0.36509(17) 0.0322(15) Uani 1 1 d .
H84 H -0.3947 0.3628 -0.3896 0.039 Uiso 1 1 calc R
C85 C -0.4821(4) 0.3689(4) -0.35445(16) 0.0295(14) Uani 1 1 d .
C86 C -0.5009(4) 0.3922(3) -0.31837(16) 0.0305(15) Uani 1 1 d .
H86 H -0.5516 0.3863 -0.3113 0.037 Uiso 1 1 calc R
C87 C -0.4213(4) 0.4949(4) -0.22928(17) 0.0374(16) Uani 1 1 d .
H87 H -0.3764 0.5229 -0.2348 0.045 Uiso 1 1 calc R
C88 C -0.5236(4) 0.4159(5) -0.2361(2) 0.058(2) Uani 1 1 d .
H88 H -0.5628 0.3805 -0.2459 0.069 Uiso 1 1 calc R
C89 C -0.5157(5) 0.4499(5) -0.2006(2) 0.060(2) Uani 1 1 d .
H89 H -0.5493 0.4404 -0.1814 0.071 Uiso 1 1 calc R
C90 C -0.2201(4) 0.4745(4) -0.33706(18) 0.0434(18) Uani 1 1 d .
H90 H -0.2321 0.5205 -0.3228 0.052 Uiso 1 1 calc R
C91 C -0.2324(4) 0.3576(5) -0.36876(19) 0.0474(19) Uani 1 1 d .
H91 H -0.2530 0.3100 -0.3804 0.057 Uiso 1 1 calc R
C92 C -0.1584(4) 0.3846(5) -0.36842(19) 0.0480(19) Uani 1 1 d .
H92 H -0.1183 0.3574 -0.3796 0.058 Uiso 1 1 calc R
C93 C -0.5369(4) 0.3288(4) -0.41962(17) 0.0301(15) Uani 1 1 d .
H93 H -0.4948 0.3459 -0.4328 0.036 Uiso 1 1 calc R
C94 C -0.6100(4) 0.3040(4) -0.37332(18) 0.0438(18) Uani 1 1 d .
H94 H -0.6293 0.2999 -0.3493 0.053 Uiso 1 1 calc R
C95 C -0.6459(4) 0.2782(4) -0.40703(18) 0.0420(17) Uani 1 1 d .
H95 H -0.6948 0.2534 -0.4100 0.050 Uiso 1 1 calc R
O1 O 0.1297(3) 0.3096(3) 0.05482(12) 0.0482(12) Uani 1 1 d .
O2 O 0.0137(3) 0.3005(3) 0.02632(12) 0.0373(11) Uani 1 1 d .
O3 O -0.1188(3) 0.2938(3) 0.27421(12) 0.0486(12) Uani 1 1 d .
O4 O -0.1289(3) 0.2464(3) 0.21466(14) 0.0639(15) Uani 1 1 d .
O5 O -0.9591(3) 0.1251(3) -0.00290(13) 0.0429(12) Uani 1 1 d .
O6 O -1.0720(3) 0.1792(3) -0.02545(12) 0.0450(12) Uani 1 1 d .
O7 O -0.7821(3) 0.1293(3) -0.21326(13) 0.0550(14) Uani 1 1 d .
O8 O -0.8420(3) 0.2350(3) -0.19132(13) 0.0507(13) Uani 1 1 d .
O9 O -0.8425(2) 0.6216(3) -0.03190(12) 0.0388(11) Uani 1 1 d .
O10 O -0.8869(3) 0.6271(3) 0.02483(12) 0.0440(12) Uani 1 1 d .
O11 O -0.4778(3) 0.4930(3) -0.11618(13) 0.0538(13) Uani 1 1 d .
O12 O -0.5890(3) 0.5536(4) -0.10876(17) 0.0800(18) Uani 1 1 d .
O13 O -0.3361(3) 0.6438(3) -0.18704(14) 0.0602(15) Uani 1 1 d .
O14 O -0.4552(3) 0.6768(3) -0.17589(15) 0.0632(15) Uani 1 1 d .
O15 O -0.0922(3) 0.6395(3) -0.36141(15) 0.0641(15) Uani 1 1 d .
O16 O -0.1189(3) 0.6159(3) -0.30212(13) 0.0461(12) Uani 1 1 d .
O17 O 0.2156(2) 0.1558(3) 0.00283(12) 0.0385(11) Uani 1 1 d .
O18 O 0.1601(3) 0.1240(3) 0.05478(12) 0.0498(13) Uani 1 1 d .
O19 O 0.4985(4) -0.0392(3) -0.12273(14) 0.0657(16) Uani 1 1 d .
O20 O 0.3731(4) -0.0280(4) -0.13992(18) 0.0821(19) Uani 1 1 d .
O1W O 0.0572(3) 0.5938(3) -0.32673(14) 0.0611(14) Uani 1 1 d .
O2W O -0.2237(3) 0.5699(3) -0.24224(15) 0.0671(15) Uani 1 1 d .
O3W O -0.7695(3) 0.2776(4) -0.26195(14) 0.0702(16) Uani 1 1 d .
O4W O -0.7044(4) 0.6405(3) -0.07769(16) 0.0865(19) Uani 1 1 d .
O5W O -0.7023(4) 0.3690(3) -0.19908(19) 0.090(2) Uani 1 1 d .
O6W O -0.6115(7) 0.6842(7) -0.1968(3) 0.198(4) Uiso 1 1 d .
O7W O 0.2474(7) -0.1002(8) -0.1668(3) 0.225(5) Uiso 1 1 d .
O8W O -0.7255(7) 0.4603(8) -0.2647(3) 0.221(5) Uiso 1 1 d .
O9W O -0.7278(9) 0.5036(10) -0.1598(4) 0.286(7) Uiso 1 1 d .
O10W O -0.7220(11) 0.7118(11) -0.1506(5) 0.335(9) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Co1 N1 96.06(19) 1_655 .
O5 Co1 O17 96.14(17) 1_655 .
N1 Co1 O17 94.27(18) . .
O5 Co1 O1 139.01(19) 1_655 .
N1 Co1 O1 109.37(19) . .
O17 Co1 O1 112.82(18) . .
O5 Co1 O18 80.52(18) 1_655 .
N1 Co1 O18 153.53(18) . .
O17 Co1 O18 60.36(16) . .
O1 Co1 O18 89.04(18) . .
O5 Co1 O2 91.74(17) 1_655 .
N1 Co1 O2 87.04(17) . .
O17 Co1 O2 171.82(17) . .
O1 Co1 O2 59.27(17) . .
O18 Co1 O2 119.17(15) . .
O5 Co1 C48 85.0(2) 1_655 .
N1 Co1 C48 124.0(2) . .
O17 Co1 C48 30.73(18) . .
O1 Co1 C48 105.01(19) . .
O18 Co1 C48 29.91(17) . .
O2 Co1 C48 149.01(19) . .
O6 Co2 N17 104.24(19) 1_655 4_666
O6 Co2 N7 87.15(18) 1_655 .
N17 Co2 N7 104.40(19) 4_666 .
O6 Co2 O10 100.59(18) 1_655 3_465
N17 Co2 O10 152.25(18) 4_666 3_465
N7 Co2 O10 88.89(18) . 3_465
O6 Co2 O9 160.11(18) 1_655 3_465
N17 Co2 O9 95.62(18) 4_666 3_465
N7 Co2 O9 87.08(18) . 3_465
O10 Co2 O9 60.28(15) 3_465 3_465
O6 Co2 O2 88.99(17) 1_655 .
N17 Co2 O2 84.00(17) 4_666 .
N7 Co2 O2 171.40(17) . .
O10 Co2 O2 84.27(16) 3_465 .
O9 Co2 O2 94.01(16) 3_465 .
O6 Co2 C28 130.3(2) 1_655 3_465
N17 Co2 C28 125.0(2) 4_666 3_465
N7 Co2 C28 87.1(2) . 3_465
O10 Co2 C28 30.00(17) 3_465 3_465
O9 Co2 C28 30.29(17) 3_465 3_465
O2 Co2 C28 89.56(18) . 3_465
O11 Co3 N3 90.0(2) . .
O11 Co3 O14 126.6(2) . .
N3 Co3 O14 143.3(2) . .
O11 Co3 N13 88.3(2) . .
N3 Co3 N13 95.3(2) . .
O14 Co3 N13 88.7(2) . .
O11 Co3 N9 87.1(2) . 3_465
N3 Co3 N9 93.24(19) . 3_465
O14 Co3 N9 87.2(2) . 3_465
N13 Co3 N9 170.3(2) . 3_465
O11 Co3 O13 172.66(19) . .
N3 Co3 O13 85.85(19) . .
O14 Co3 O13 58.0(2) . .
N13 Co3 O13 86.03(19) . .
N9 Co3 O13 99.15(19) 3_465 .
O19 Co4 N5 101.7(2) 2_554 .
O19 Co4 N15 88.1(2) 2_554 .
N5 Co4 N15 94.5(2) . .
O19 Co4 O1W 88.8(2) 2_554 .
N5 Co4 O1W 87.3(2) . .
N15 Co4 O1W 176.7(2) . .
O19 Co4 O15 108.5(2) 2_554 .
N5 Co4 O15 148.5(2) . .
N15 Co4 O15 95.5(2) . .
O1W Co4 O15 84.3(2) . .
O19 Co4 O16 166.8(2) 2_554 .
N5 Co4 O16 91.24(18) . .
N15 Co4 O16 87.9(2) . .
O1W Co4 O16 94.78(18) . .
O15 Co4 O16 59.36(18) . .
O3 Co5 O5W 102.0(2) 4_565 .
O3 Co5 N11 92.00(19) 4_565 .
O5W Co5 N11 95.9(2) . .
O3 Co5 O7 96.8(2) 4_565 .
O5W Co5 O7 159.2(2) . .
N11 Co5 O7 92.37(19) . .
O3 Co5 O3W 91.90(19) 4_565 .
O5W Co5 O3W 83.8(2) . .
N11 Co5 O3W 176.1(2) . .
O7 Co5 O3W 86.7(2) . .
O3 Co5 O8 156.7(2) 4_565 .
O5W Co5 O8 100.6(2) . .
N11 Co5 O8 91.50(18) . .
O7 Co5 O8 59.98(19) . .
O3W Co5 O8 84.71(18) . .
O3 Co5 C20 126.8(3) 4_565 .
O5W Co5 C20 130.0(3) . .
N11 Co5 C20 93.0(2) . .
O7 Co5 C20 30.0(2) . .
O3W Co5 C20 84.2(2) . .
O8 Co5 C20 30.0(2) . .
C57 N1 C59 106.3(5) . .
C57 N1 Co1 129.5(4) . .
C59 N1 Co1 121.6(4) . .
C58 N2 C57 106.6(5) . .
C58 N2 C51 127.1(5) . .
C57 N2 C51 126.2(5) . .
C60 N3 C62 104.5(5) . .
C60 N3 Co3 130.2(4) . .
C62 N3 Co3 125.1(4) . .
C60 N4 C61 106.0(5) . .
C60 N4 C53 127.3(5) . .
C61 N4 C53 126.5(5) . .
C63 N5 C65 105.2(5) . .
C63 N5 Co4 125.0(4) . .
C65 N5 Co4 129.2(4) . .
C63 N6 C64 107.3(5) . .
C63 N6 C55 126.2(5) . .
C64 N6 C55 126.5(5) . .
C72 N7 C74 104.2(5) . .
C72 N7 Co2 133.3(4) . .
C74 N7 Co2 122.1(4) . .
C72 N8 C73 105.2(5) . .
C72 N8 C66 128.1(5) . .
C73 N8 C66 126.7(5) . .
C75 N9 C77 105.5(5) . .
C75 N9 Co3 128.9(5) . 3_465
C77 N9 Co3 125.5(4) . 3_465
C75 N10 C76 105.5(5) . .
C75 N10 C68 127.8(5) . .
C76 N10 C68 126.3(5) . .
C78 N11 C80 104.8(5) . .
C78 N11 Co5 131.4(5) . .
C80 N11 Co5 123.8(4) . .
C79 N12 C78 106.3(5) . .
C79 N12 C70 125.7(5) . .
C78 N12 C70 127.4(5) . .
C87 N13 C89 104.7(5) . .
C87 N13 Co3 129.6(5) . .
C89 N13 Co3 125.7(4) . .
C87 N14 C88 106.3(5) . .
C87 N14 C81 126.8(5) . .
C88 N14 C81 126.9(5) . .
C90 N15 C92 105.3(6) . .
C90 N15 Co4 127.2(5) . .
C92 N15 Co4 127.3(5) . .
C90 N16 C91 107.6(6) . .
C90 N16 C83 126.3(6) . .
C91 N16 C83 125.9(6) . .
C93 N17 C95 105.4(5) . .
C93 N17 Co2 126.7(4) . 4_565
C95 N17 Co2 124.3(4) . 4_565
C93 N18 C94 105.4(5) . .
C93 N18 C85 127.5(5) . .
C94 N18 C85 127.1(5) . .
C6 C1 C2 117.0(6) . .
C6 C1 C7 120.1(7) . .
C2 C1 C7 122.9(6) . .
C1 C2 C3 121.3(7) . .
C4 C3 C2 120.8(8) . .
C5 C4 C3 117.9(7) . .
C5 C4 C9 120.1(8) . .
C3 C4 C9 121.9(8) . .
C4 C5 C6 121.8(8) . .
C1 C6 C5 121.2(8) . .
C8 C7 C1 115.1(5) . .
O2 C8 O1 119.3(6) . .
O2 C8 C7 121.1(7) . .
O1 C8 C7 119.6(6) . .
C10 C9 C4 117.7(6) . .
O4 C10 O3 124.2(7) . .
O4 C10 C9 120.3(6) . .
O3 C10 C9 115.4(6) . .
C12 C11 C16 117.3(7) . .
C12 C11 C17 121.4(7) . .
C16 C11 C17 121.3(7) . .
C13 C12 C11 121.3(8) . .
C14 C13 C12 122.1(8) . .
C13 C14 C15 117.2(7) . .
C13 C14 C19 120.9(8) . .
C15 C14 C19 121.9(8) . .
C14 C15 C16 122.0(7) . .
C15 C16 C11 119.9(7) . .
C11 C17 C18 113.0(5) . .
O5 C18 O6 125.0(6) . .
O5 C18 C17 116.4(6) . .
O6 C18 C17 118.7(6) . .
C14 C19 C20 112.8(6) . .
O8 C20 O7 119.1(7) . .
O8 C20 C19 120.3(8) . .
O7 C20 C19 120.6(8) . .
O8 C20 Co5 60.4(4) . .
O7 C20 Co5 58.7(4) . .
C19 C20 Co5 177.7(5) . .
C22 C21 C26 119.3(7) . .
C22 C21 C27 120.5(8) . .
C26 C21 C27 120.2(7) . .
C21 C22 C23 119.7(8) . .
C24 C23 C22 121.2(8) . .
C25 C24 C23 117.7(8) . .
C25 C24 C29 120.3(9) . .
C23 C24 C29 121.7(9) . .
C24 C25 C26 121.9(9) . .
C21 C26 C25 120.1(8) . .
C28 C27 C21 111.8(5) . .
O10 C28 O9 119.5(6) . .
O10 C28 C27 120.3(6) . .
O9 C28 C27 120.2(6) . .
O10 C28 Co2 59.5(3) . 3_465
O9 C28 Co2 60.1(3) . 3_465
C27 C28 Co2 178.0(5) . 3_465
C30 C29 C24 116.0(7) . .
O11 C30 O12 124.2(8) . .
O11 C30 C29 114.8(7) . .
O12 C30 C29 120.8(7) . .
C32 C31 C36 114.5(9) . .
C32 C31 C37 122.4(9) . .
C36 C31 C37 123.1(8) . .
C31 C32 C33 122.9(10) . .
C34 C33 C32 122.8(9) . .
C33 C34 C35 115.7(8) . .
C33 C34 C39 122.6(9) . .
C35 C34 C39 121.4(9) . .
C34 C35 C36 121.4(10) . .
C31 C36 C35 122.7(9) . .
C31 C37 C38 117.0(7) . .
O13 C38 O14 121.6(7) . .
O13 C38 C37 120.1(8) . .
O14 C38 C37 118.3(8) . .
C34 C39 C40 115.0(7) . .
O16 C40 O15 121.1(7) . .
O16 C40 C39 120.1(7) . .
O15 C40 C39 118.8(7) . .
C46 C41 C42 117.2(7) . .
C46 C41 C47 121.9(8) . .
C42 C41 C47 120.8(7) . .
C41 C42 C43 120.5(7) . .
C44 C43 C42 121.5(8) . .
C45 C44 C43 116.6(8) . .
C45 C44 C49 120.6(9) . .
C43 C44 C49 122.8(9) . .
C44 C45 C46 123.6(9) . .
C41 C46 C45 120.7(9) . .
C48 C47 C41 117.9(6) . .
O18 C48 O17 120.2(6) . .
O18 C48 C47 119.0(6) . .
O17 C48 C47 120.7(6) . .
O18 C48 Co1 64.5(3) . .
O17 C48 Co1 56.6(3) . .
C47 C48 Co1 172.5(5) . .
C44 C49 C50 112.4(6) . .
O19 C50 O20 125.1(8) . .
O19 C50 C49 118.4(9) . .
O20 C50 C49 116.6(9) . .
C56 C51 C52 121.2(6) . .
C56 C51 N2 118.5(5) . .
C52 C51 N2 120.2(5) . .
C53 C52 C51 118.6(6) . .
C54 C53 C52 122.4(6) . .
C54 C53 N4 119.3(5) . .
C52 C53 N4 118.1(5) . .
C53 C54 C55 118.3(5) . .
C54 C55 C56 120.8(5) . .
C54 C55 N6 120.4(5) . .
C56 C55 N6 118.7(5) . .
C51 C56 C55 118.6(6) . .
N1 C57 N2 110.9(5) . .
C59 C58 N2 107.1(5) . .
C58 C59 N1 109.2(6) . .
N3 C60 N4 112.4(6) . .
C62 C61 N4 105.9(6) . .
C61 C62 N3 111.2(6) . .
N5 C63 N6 111.6(6) . .
C65 C64 N6 105.5(6) . .
C64 C65 N5 110.4(6) . .
C67 C66 C71 120.1(6) . .
C67 C66 N8 122.2(5) . .
C71 C66 N8 117.8(5) . .
C68 C67 C66 120.1(5) . .
C69 C68 C67 120.5(5) . .
C69 C68 N10 118.0(5) . .
C67 C68 N10 121.5(5) . .
C68 C69 C70 118.8(6) . .
C71 C70 C69 121.9(5) . .
C71 C70 N12 121.3(5) . .
C69 C70 N12 116.9(5) . .
C70 C71 C66 118.7(5) . .
N7 C72 N8 112.0(5) . .
C74 C73 N8 106.9(6) . .
C73 C74 N7 111.6(6) . .
N9 C75 N10 112.0(6) . .
C77 C76 N10 106.4(6) . .
C76 C77 N9 110.5(6) . .
N11 C78 N12 111.3(6) . .
C80 C79 N12 107.2(6) . .
C79 C80 N11 110.4(6) . .
C82 C81 C86 121.9(5) . .
C82 C81 N14 119.3(5) . .
C86 C81 N14 118.7(5) . .
C81 C82 C83 118.6(6) . .
C84 C83 C82 121.1(6) . .
C84 C83 N16 119.7(5) . .
C82 C83 N16 119.2(6) . .
C85 C84 C83 118.7(6) . .
C86 C85 C84 120.8(6) . .
C86 C85 N18 119.9(5) . .
C84 C85 N18 119.3(5) . .
C85 C86 C81 118.9(6) . .
N13 C87 N14 112.6(6) . .
C89 C88 N14 105.5(6) . .
C88 C89 N13 110.9(6) . .
N15 C90 N16 111.3(6) . .
C92 C91 N16 106.0(6) . .
C91 C92 N15 109.9(7) . .
N17 C93 N18 112.4(5) . .
C95 C94 N18 107.3(6) . .
C94 C95 N17 109.5(6) . .
C8 O1 Co1 94.1(4) . .
C8 O2 Co2 145.9(4) . .
C8 O2 Co1 87.4(4) . .
Co2 O2 Co1 121.19(19) . .
C10 O3 Co5 129.0(5) . 4_666
C18 O5 Co1 129.5(4) . 1_455
C18 O6 Co2 137.0(4) . 1_455
C20 O7 Co5 91.2(5) . .
C20 O8 Co5 89.6(4) . .
C28 O9 Co2 89.6(4) . 3_465
C28 O10 Co2 90.5(4) . 3_465
C30 O11 Co3 135.0(5) . .
C38 O13 Co3 84.5(5) . .
C38 O14 Co3 95.8(5) . .
C40 O15 Co4 92.8(4) . .
C40 O16 Co4 86.5(5) . .
C48 O17 Co1 92.7(4) . .
C48 O18 Co1 85.6(4) . .
C50 O19 Co4 130.6(6) . 2_544
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.009(4) 1_655
Co1 N1 2.050(5) .
Co1 O17 2.075(4) .
Co1 O1 2.105(4) .
Co1 O18 2.248(5) .
Co1 O2 2.262(4) .
Co1 C48 2.484(6) .
Co2 O6 2.017(4) 1_655
Co2 N17 2.065(5) 4_666
Co2 N7 2.145(5) .
Co2 O10 2.166(4) 3_465
Co2 O9 2.179(4) 3_465
Co2 O2 2.229(4) .
Co2 C28 2.514(6) 3_465
Co3 O11 2.004(5) .
Co3 N3 2.095(5) .
Co3 O14 2.111(5) .
Co3 N13 2.126(5) .
Co3 N9 2.159(5) 3_465
Co3 O13 2.366(5) .
Co4 O19 2.033(5) 2_554
Co4 N5 2.089(5) .
Co4 N15 2.099(6) .
Co4 O1W 2.111(5) .
Co4 O15 2.133(5) .
Co4 O16 2.282(5) .
Co5 O3 2.040(4) 4_565
Co5 O5W 2.054(5) .
Co5 N11 2.133(5) .
Co5 O7 2.153(5) .
Co5 O3W 2.164(5) .
Co5 O8 2.190(5) .
Co5 C20 2.518(8) .
N1 C57 1.309(7) .
N1 C59 1.376(7) .
N2 C58 1.361(7) .
N2 C57 1.369(7) .
N2 C51 1.417(7) .
N3 C60 1.317(7) .
N3 C62 1.367(8) .
N4 C60 1.342(7) .
N4 C61 1.386(7) .
N4 C53 1.435(7) .
N5 C63 1.312(7) .
N5 C65 1.387(8) .
N6 C63 1.349(7) .
N6 C64 1.384(8) .
N6 C55 1.430(7) .
N7 C72 1.317(7) .
N7 C74 1.366(7) .
N8 C72 1.362(7) .
N8 C73 1.375(8) .
N8 C66 1.419(7) .
N9 C75 1.316(7) .
N9 C77 1.357(8) .
N9 Co3 2.159(5) 3_465
N10 C75 1.346(7) .
N10 C76 1.388(8) .
N10 C68 1.438(7) .
N11 C78 1.321(8) .
N11 C80 1.371(8) .
N12 C79 1.352(8) .
N12 C78 1.368(8) .
N12 C70 1.427(7) .
N13 C87 1.298(7) .
N13 C89 1.362(8) .
N14 C87 1.352(7) .
N14 C88 1.365(8) .
N14 C81 1.441(7) .
N15 C90 1.318(8) .
N15 C92 1.390(8) .
N16 C90 1.343(8) .
N16 C91 1.378(8) .
N16 C83 1.435(8) .
N17 C93 1.306(7) .
N17 C95 1.366(8) .
N17 Co2 2.065(5) 4_565
N18 C93 1.358(7) .
N18 C94 1.364(8) .
N18 C85 1.406(7) .
C1 C6 1.369(9) .
C1 C2 1.385(10) .
C1 C7 1.523(8) .
C2 C3 1.390(9) .
C3 C4 1.365(11) .
C4 C5 1.361(11) .
C4 C9 1.514(9) .
C5 C6 1.380(10) .
C7 C8 1.495(9) .
C8 O2 1.243(7) .
C8 O1 1.264(8) .
C9 C10 1.495(9) .
C10 O4 1.239(8) .
C10 O3 1.261(7) .
C11 C12 1.364(10) .
C11 C16 1.379(9) .
C11 C17 1.504(9) .
C12 C13 1.362(11) .
C13 C14 1.343(11) .
C14 C15 1.364(10) .
C14 C19 1.522(10) .
C15 C16 1.374(9) .
C17 C18 1.511(9) .
C18 O5 1.247(7) .
C18 O6 1.253(7) .
C19 C20 1.522(10) .
C20 O8 1.258(9) .
C20 O7 1.260(8) .
C21 C22 1.356(10) .
C21 C26 1.362(11) .
C21 C27 1.514(9) .
C22 C23 1.394(10) .
C23 C24 1.370(11) .
C24 C25 1.349(11) .
C24 C29 1.512(10) .
C25 C26 1.377(11) .
C27 C28 1.510(9) .
C28 O10 1.257(7) .
C28 O9 1.268(7) .
C28 Co2 2.514(6) 3_465
C29 C30 1.505(10) .
C30 O11 1.235(8) .
C30 O12 1.236(8) .
C31 C32 1.326(11) .
C31 C36 1.351(12) .
C31 C37 1.491(10) .
C32 C33 1.365(13) .
C33 C34 1.316(12) .
C34 C35 1.344(11) .
C34 C39 1.512(11) .
C35 C36 1.370(12) .
C37 C38 1.509(10) .
C38 O13 1.242(9) .
C38 O14 1.258(9) .
C39 C40 1.514(10) .
C40 O16 1.248(8) .
C40 O15 1.267(9) .
C41 C46 1.349(11) .
C41 C42 1.365(10) .
C41 C47 1.519(9) .
C42 C43 1.383(10) .
C43 C44 1.365(11) .
C44 C45 1.310(12) .
C44 C49 1.520(10) .
C45 C46 1.375(12) .
C47 C48 1.491(9) .
C48 O18 1.242(7) .
C48 O17 1.271(7) .
C49 C50 1.525(10) .
C50 O19 1.220(10) .
C50 O20 1.260(10) .
C51 C56 1.378(8) .
C51 C52 1.378(8) .
C52 C53 1.371(8) .
C53 C54 1.371(8) .
C54 C55 1.384(8) .
C55 C56 1.399(8) .
C58 C59 1.353(8) .
C61 C62 1.336(8) .
C64 C65 1.347(9) .
C66 C67 1.385(8) .
C66 C71 1.404(8) .
C67 C68 1.382(8) .
C68 C69 1.381(8) .
C69 C70 1.394(8) .
C70 C71 1.366(8) .
C73 C74 1.318(9) .
C76 C77 1.338(8) .
C79 C80 1.341(8) .
C81 C82 1.353(8) .
C81 C86 1.383(8) .
C82 C83 1.387(8) .
C83 C84 1.387(8) .
C84 C85 1.379(8) .
C85 C86 1.378(8) .
C88 C89 1.354(9) .
C91 C92 1.345(9) .
C94 C95 1.351(8) .
O3 Co5 2.040(4) 4_666
O5 Co1 2.009(4) 1_455
O6 Co2 2.017(4) 1_455
O9 Co2 2.179(4) 3_465
O10 Co2 2.166(4) 3_465
O19 Co4 2.033(5) 2_544
