#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311851.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_4311851
loop_
_publ_author_name
'Scott A. Hilderbrand'
'Stephen J. Lippard'
_publ_section_title
;
 Nitric Oxide Reactivity of Fluorophore Coordinated Carboxylate-Bridged
 Diiron(II) and Dicobalt(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5294
_journal_page_last               5301
_journal_paper_doi               10.1021/ic049649l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C120 H110 Co2 N6 O13 S2'
_chemical_formula_weight         2026.12
_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                100.985(10)
_cell_angle_beta                 106.601(11)
_cell_angle_gamma                103.58(2)
_cell_formula_units_Z            1
_cell_length_a                   12.582(3)
_cell_length_b                   13.760(4)
_cell_length_c                   16.521(3)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.29
_cell_volume                     2560.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22865
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.892689
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11629
_refine_ls_number_restraints     452
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.999
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0954P)²+1.2015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                9231
_reflns_number_total             11629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049649lsi20040316_031443_3.cif
_cod_data_source_block           Compound3
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2560.5(10)
_cod_database_code               4311851
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 0.16511(3) 0.07241(3) 0.06408(2) 0.02768(12) Uani 1 1 d . . .
O1 O 0.12996(18) -0.07713(15) 0.02530(13) 0.0362(5) Uani 1 1 d U . .
O3 O 0.31865(19) 0.14046(17) 0.06191(14) 0.0402(5) Uani 1 1 d U . .
O4 O 0.19838(18) 0.10833(17) -0.07224(14) 0.0407(5) Uani 1 1 d U . .
O5 O 0.5769(2) 0.31994(17) 0.47995(15) 0.0459(5) Uani 1 1 d U . .
O6 O 0.5756(2) 0.13900(18) 0.47018(15) 0.0462(6) Uani 1 1 d U . .
N1 N 0.2241(2) 0.09915(19) 0.19959(16) 0.0329(5) Uani 1 1 d U . .
H1A H 0.1607 0.0813 0.2181 0.039 Uiso 1 1 calc R . .
N2 N 0.4218(2) 0.17537(19) 0.36150(16) 0.0336(5) Uani 1 1 d U . .
N3 N 0.2017(2) 0.3127(2) 0.70691(18) 0.0425(6) Uani 1 1 d U . .
S1 S 0.51319(7) 0.21316(6) 0.46309(5) 0.03648(18) Uani 1 1 d U . .
C1 C 0.3806(3) 0.2805(2) 0.56308(18) 0.0343(6) Uani 1 1 d U . .
C2 C 0.3980(3) 0.2071(2) -0.03590(19) 0.0345(6) Uani 1 1 d U . .
C3 C 0.3028(3) 0.0376(2) 0.22704(19) 0.0359(6) Uani 1 1 d U . .
H3A H 0.3651 0.0509 0.2014 0.043 Uiso 1 1 calc R . .
H3B H 0.2581 -0.0373 0.2034 0.043 Uiso 1 1 calc R . .
C4 C 0.3576(3) 0.0629(2) 0.32546(19) 0.0390(7) Uani 1 1 d U . .
H4A H 0.2964 0.0445 0.3514 0.047 Uiso 1 1 calc R . .
H4B H 0.4117 0.0219 0.3405 0.047 Uiso 1 1 calc R . .
C5 C 0.4269(3) 0.2009(2) 0.53158(19) 0.0358(6) Uani 1 1 d U . .
C6 C 0.3091(3) 0.2578(2) 0.61398(19) 0.0356(6) Uani 1 1 d U . .
C7 C 0.2959(3) 0.1460(2) -0.0167(2) 0.0331(6) Uani 1 1 d U . .
C8 C 0.2780(3) 0.1559(2) 0.6244(2) 0.0403(7) Uani 1 1 d U . .
H8 H 0.2267 0.1393 0.6558 0.048 Uiso 1 1 calc R . .
C9 C 0.3978(3) 0.1048(2) 0.5459(2) 0.0419(7) Uani 1 1 d U . .
H9 H 0.4306 0.0538 0.5254 0.050 Uiso 1 1 calc R . .
C10 C 0.2880(3) 0.2120(2) 0.2398(2) 0.0407(7) Uani 1 1 d U . .
H10A H 0.2330 0.2523 0.2252 0.049 Uiso 1 1 calc R . .
H10B H 0.3489 0.2324 0.2139 0.049 Uiso 1 1 calc R . .
C11 C 0.3205(3) 0.0814(2) 0.5903(2) 0.0454(8) Uani 1 1 d U . .
H11 H 0.2972 0.0134 0.5968 0.054 Uiso 1 1 calc R . .
C12 C 0.3446(3) 0.2399(2) 0.33860(19) 0.0403(7) Uani 1 1 d U . .
H12A H 0.3907 0.3145 0.3615 0.048 Uiso 1 1 calc R . .
H12B H 0.2839 0.2276 0.3658 0.048 Uiso 1 1 calc R . .
C50 C 0.0295(3) -0.2548(2) -0.2041(2) 0.0377(7) Uani 1 1 d U . .
C51 C 0.4070(3) 0.0422(3) -0.1301(2) 0.0389(7) Uani 1 1 d U . .
C52 C 0.3994(3) 0.3795(2) 0.5445(2) 0.0388(7) Uani 1 1 d U . .
H52 H 0.4492 0.3978 0.5125 0.047 Uiso 1 1 calc R . .
C53 C 0.0935(2) -0.3040(2) 0.0232(2) 0.0343(6) Uani 1 1 d U . .
C54 C 0.2027(3) -0.2220(3) 0.2720(2) 0.0441(8) Uani 1 1 d U . .
H54 H 0.2643 -0.2274 0.3184 0.053 Uiso 1 1 calc R . .
C55 C 0.2634(3) 0.3354(2) 0.6501(2) 0.0381(7) Uani 1 1 d U . .
C56 C 0.0658(2) -0.2563(2) -0.04519(19) 0.0308(6) Uani 1 1 d U . .
C57 C 0.0808(3) -0.1494(3) -0.1927(2) 0.0392(7) Uani 1 1 d U . .
H57 H 0.1306 -0.1063 -0.1359 0.047 Uiso 1 1 calc R . .
C58 C 0.3456(3) 0.4475(2) 0.5730(2) 0.0435(8) Uani 1 1 d U . .
H58 H 0.3543 0.5109 0.5570 0.052 Uiso 1 1 calc R . .
C59 C 0.1042(3) -0.2561(2) 0.1155(2) 0.0339(6) Uani 1 1 d U . .
C60 C 0.1085(3) -0.4019(3) 0.0024(2) 0.0437(7) Uani 1 1 d U . .
H60 H 0.1269 -0.4357 0.0472 0.052 Uiso 1 1 calc R . .
C61 C 0.0268(3) -0.2065(2) 0.1354(2) 0.0356(6) Uani 1 1 d U . .
H61 H -0.0343 -0.2005 0.0891 0.043 Uiso 1 1 calc R . .
C62 C 0.0602(3) -0.1061(3) -0.2632(2) 0.0458(8) Uani 1 1 d U . .
H62 H 0.0956 -0.0338 -0.2533 0.055 Uiso 1 1 calc R . .
C63 C 0.0450(2) -0.1533(2) -0.02519(17) 0.0298(6) Uani 1 1 d U . .
C64 C 0.2434(3) 0.4119(2) 0.1092(2) 0.0417(7) Uani 1 1 d U . .
H64 H 0.1623 0.4029 0.0950 0.050 Uiso 1 1 calc R . .
C65 C 0.1929(3) -0.2626(2) 0.1853(2) 0.0390(7) Uani 1 1 d U . .
H65 H 0.2477 -0.2952 0.1736 0.047 Uiso 1 1 calc R . .
C66 C 0.2781(3) 0.4258(2) 0.6251(2) 0.0428(7) Uani 1 1 d U . .
H66 H 0.2416 0.4746 0.6437 0.051 Uiso 1 1 calc R . .
C67 C 0.3842(3) -0.0278(3) -0.0817(2) 0.0413(7) Uani 1 1 d U . .
H67 H 0.3877 -0.0023 -0.0231 0.050 Uiso 1 1 calc R . .
C68 C 0.4453(3) 0.3151(2) 0.0054(2) 0.0377(7) Uani 1 1 d U . .
C69 C 0.0712(3) -0.4022(3) -0.1481(2) 0.0462(8) Uani 1 1 d U . .
H69 H 0.0648 -0.4360 -0.2059 0.055 Uiso 1 1 calc R . .
C70 C 0.5848(3) 0.3238(3) -0.0683(3) 0.0569(10) Uani 1 1 d U . .
H70 H 0.6472 0.3637 -0.0813 0.068 Uiso 1 1 calc R . .
C71 C 0.1327(4) 0.3805(3) 0.7229(3) 0.0608(10) Uani 1 1 d U . .
H71A H 0.1848 0.4501 0.7582 0.091 Uiso 1 1 calc R . .
H71B H 0.0835 0.3524 0.7548 0.091 Uiso 1 1 calc R . .
H71C H 0.0834 0.3848 0.6667 0.091 Uiso 1 1 calc R . .
C72 C 0.1246(3) -0.1742(2) 0.2918(2) 0.0413(7) Uani 1 1 d U . .
C73 C 0.5411(3) 0.2171(3) -0.1067(3) 0.0519(9) Uani 1 1 d U . .
H73 H 0.5757 0.1847 -0.1438 0.062 Uiso 1 1 calc R . .
C74 C 0.0970(3) -0.4506(3) -0.0825(3) 0.0509(9) Uani 1 1 d U . .
H74 H 0.1070 -0.5175 -0.0955 0.061 Uiso 1 1 calc R . .
C75 C 0.3205(3) 0.4750(2) 0.1912(2) 0.0428(7) Uani 1 1 d U . .
C76 C 0.2822(3) 0.3623(2) 0.0483(2) 0.0384(7) Uani 1 1 d U . .
H76 H 0.2280 0.3218 -0.0080 0.046 Uiso 1 1 calc R . .
C77 C 0.0545(3) -0.3049(2) -0.1314(2) 0.0368(7) Uani 1 1 d U . .
C78 C 0.4467(3) 0.1566(3) -0.0914(2) 0.0394(7) Uani 1 1 d U . .
C79 C 0.3997(3) 0.3706(2) 0.0679(2) 0.0377(7) Uani 1 1 d U . .
C80 C 0.5401(3) 0.3721(3) -0.0126(3) 0.0497(8) Uani 1 1 d U . .
H80 H 0.5731 0.4448 0.0144 0.060 Uiso 1 1 calc R . .
C81 C 0.4371(3) 0.4861(3) 0.2087(2) 0.0485(8) Uani 1 1 d U . .
H81 H 0.4918 0.5302 0.2636 0.058 Uiso 1 1 calc R . .
C82 C 0.4770(3) 0.4355(3) 0.1492(2) 0.0471(8) Uani 1 1 d U . .
H82 H 0.5581 0.4450 0.1637 0.057 Uiso 1 1 calc R . .
C83 C 0.2719(3) 0.3017(3) 0.7907(2) 0.0519(9) Uani 1 1 d U . .
H83A H 0.3271 0.2654 0.7805 0.078 Uiso 1 1 calc R . .
H83B H 0.2205 0.2617 0.8155 0.078 Uiso 1 1 calc R . .
H83C H 0.3148 0.3708 0.8318 0.078 Uiso 1 1 calc R . .
O2 O -0.05645(18) -0.15164(16) -0.06072(13) 0.0362(5) Uani 1 1 d U . .
C85 C 0.0375(3) -0.1658(2) 0.2218(2) 0.0398(7) Uani 1 1 d U . .
H85 H -0.0159 -0.1314 0.2336 0.048 Uiso 1 1 calc R . .
C86 C 0.3567(3) -0.1336(3) -0.1175(2) 0.0501(8) Uani 1 1 d U . .
H86 H 0.3420 -0.1795 -0.0829 0.060 Uiso 1 1 calc R . .
C87 C -0.0634(4) -0.2705(3) -0.3583(2) 0.0574(10) Uani 1 1 d U . .
H87 H -0.1141 -0.3129 -0.4151 0.069 Uiso 1 1 calc R . .
C88 C 0.2802(4) 0.5273(3) 0.2603(3) 0.0606(10) Uani 1 1 d U . .
H88A H 0.2868 0.4917 0.3066 0.091 Uiso 1 1 calc R . .
H88B H 0.1987 0.5241 0.2335 0.091 Uiso 1 1 calc R . .
H88C H 0.3287 0.6002 0.2856 0.091 Uiso 1 1 calc R . .
C89 C 0.3991(3) 0.0008(3) -0.2158(2) 0.0490(8) Uani 1 1 d U . .
H89 H 0.4133 0.0462 -0.2508 0.059 Uiso 1 1 calc R . .
C90 C 0.3712(3) -0.1047(3) -0.2509(3) 0.0553(9) Uani 1 1 d U . .
H90 H 0.3663 -0.1302 -0.3099 0.066 Uiso 1 1 calc R . .
C91 C 0.1324(4) -0.1344(3) 0.3860(2) 0.0572(10) Uani 1 1 d U . .
H91A H 0.2032 -0.1411 0.4259 0.086 Uiso 1 1 calc R . .
H91B H 0.0639 -0.1754 0.3951 0.086 Uiso 1 1 calc R . .
H91C H 0.1353 -0.0612 0.3981 0.086 Uiso 1 1 calc R . .
C92 C -0.0444(3) -0.3142(3) -0.2890(2) 0.0497(8) Uani 1 1 d U . .
H92 H -0.0821 -0.3861 -0.2991 0.060 Uiso 1 1 calc R . .
C93 C -0.0103(3) -0.1658(3) -0.3468(2) 0.0509(9) Uani 1 1 d U . .
C94 C 0.3503(3) -0.1745(3) -0.2033(3) 0.0564(10) Uani 1 1 d U . .
C95 C -0.0294(5) -0.1205(4) -0.4237(3) 0.0782(14) Uani 1 1 d U . .
H95A H -0.1083 -0.1144 -0.4417 0.117 Uiso 1 1 calc R . .
H95B H -0.0200 -0.1661 -0.4728 0.117 Uiso 1 1 calc R . .
H95C H 0.0277 -0.0515 -0.4069 0.117 Uiso 1 1 calc R . .
C96 C 0.3168(5) -0.2902(3) -0.2436(4) 0.0863(16) Uani 1 1 d U . .
H96A H 0.2406 -0.3137 -0.2907 0.129 Uiso 1 1 calc R . .
H96B H 0.3126 -0.3264 -0.1984 0.129 Uiso 1 1 calc R . .
H96C H 0.3753 -0.3057 -0.2679 0.129 Uiso 1 1 calc R . .
O50 O 0.9968(16) 0.4981(11) 0.5289(7) 0.154(5) Uani 0.50 1 d PDU . .
C98 C 0.9086(13) 0.3845(14) 0.4888(8) 0.261(7) Uani 1 1 d DU . .
C99 C 0.8628(8) 0.4051(8) 0.5610(11) 0.263(9) Uani 1 1 d DU . .
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O2 Co1 O1 127.83(9) 2 . ?
O2 Co1 O3 118.09(9) 2 . ?
O1 Co1 O3 109.76(9) . . ?
O2 Co1 N1 95.51(9) 2 . ?
O1 Co1 N1 101.22(9) . . ?
O3 Co1 N1 93.63(10) . . ?
C63 O1 Co1 137.3(2) . . ?
C7 O3 Co1 102.57(19) . . ?
C3 N1 C10 109.6(2) . . ?
C3 N1 Co1 111.03(18) . . ?
C10 N1 Co1 107.95(17) . . ?
C4 N2 C12 111.7(2) . . ?
C4 N2 S1 116.40(19) . . ?
C12 N2 S1 116.04(19) . . ?
C55 N3 C71 115.3(3) . . ?
C55 N3 C83 114.9(3) . . ?
C71 N3 C83 109.9(3) . . ?
O5 S1 O6 118.81(15) . . ?
O5 S1 N2 106.99(13) . . ?
O6 S1 N2 106.06(13) . . ?
O5 S1 C5 110.12(15) . . ?
O6 S1 C5 107.64(14) . . ?
N2 S1 C5 106.52(14) . . ?
C6 C1 C52 118.2(3) . . ?
C6 C1 C5 117.4(3) . . ?
C52 C1 C5 124.3(3) . . ?
C78 C2 C68 121.1(3) . . ?
C78 C2 C7 120.5(3) . . ?
C68 C2 C7 118.4(3) . . ?
N1 C3 C4 112.8(2) . . ?
N2 C4 C3 109.3(2) . . ?
C9 C5 C1 121.3(3) . . ?
C9 C5 S1 114.7(2) . . ?
C1 C5 S1 123.8(2) . . ?
C1 C6 C8 119.2(3) . . ?
C1 C6 C55 120.2(3) . . ?
C8 C6 C55 120.6(3) . . ?
O4 C7 O3 123.0(3) . . ?
O4 C7 C2 122.1(3) . . ?
O3 C7 C2 114.8(3) . . ?
C11 C8 C6 121.1(3) . . ?
C5 C9 C11 120.4(3) . . ?
N1 C10 C12 113.0(3) . . ?
C8 C11 C9 120.4(3) . . ?
N2 C12 C10 109.5(2) . . ?
C57 C50 C92 116.9(3) . . ?
C57 C50 C77 122.6(3) . . ?
C92 C50 C77 120.4(3) . . ?
C89 C51 C67 117.2(3) . . ?
C89 C51 C78 120.1(3) . . ?
C67 C51 C78 122.6(3) . . ?
C58 C52 C1 119.9(3) . . ?
C60 C53 C56 117.8(3) . . ?
C60 C53 C59 118.9(3) . . ?
C56 C53 C59 123.3(3) . . ?
C72 C54 C65 121.3(3) . . ?
C66 C55 N3 123.4(3) . . ?
C66 C55 C6 118.4(3) . . ?
N3 C55 C6 118.1(3) . . ?
C77 C56 C53 121.4(3) . . ?
C77 C56 C63 119.7(3) . . ?
C53 C56 C63 118.8(3) . . ?
C62 C57 C50 121.1(3) . . ?
C52 C58 C66 121.4(3) . . ?
C61 C59 C65 117.7(3) . . ?
C61 C59 C53 122.6(3) . . ?
C65 C59 C53 119.7(3) . . ?
C74 C60 C53 121.2(3) . . ?
C85 C61 C59 121.0(3) . . ?
C93 C62 C57 121.4(3) . . ?
O2 C63 O1 126.2(3) . . ?
O2 C63 C56 116.4(2) . . ?
O1 C63 C56 117.4(3) . . ?
C76 C64 C75 121.2(3) . . ?
C59 C65 C54 121.1(3) . . ?
C55 C66 C58 121.3(3) . . ?
C86 C67 C51 121.1(3) . . ?
C80 C68 C2 118.5(3) . . ?
C80 C68 C79 118.9(3) . . ?
C2 C68 C79 122.6(3) . . ?
C74 C69 C77 121.4(3) . . ?
C80 C70 C73 121.3(3) . . ?
C54 C72 C85 117.5(3) . . ?
C54 C72 C91 121.1(3) . . ?
C85 C72 C91 121.5(3) . . ?
C70 C73 C78 120.7(3) . . ?
C69 C74 C60 120.1(3) . . ?
C81 C75 C64 117.3(3) . . ?
C81 C75 C88 120.3(3) . . ?
C64 C75 C88 122.4(3) . . ?
C64 C76 C79 121.1(3) . . ?
C69 C77 C56 118.1(3) . . ?
C69 C77 C50 119.3(3) . . ?
C56 C77 C50 122.6(3) . . ?
C73 C78 C2 118.0(3) . . ?
C73 C78 C51 118.7(3) . . ?
C2 C78 C51 123.2(3) . . ?
C76 C79 C82 117.6(3) . . ?
C76 C79 C68 123.0(3) . . ?
C82 C79 C68 119.4(3) . . ?
C70 C80 C68 120.4(3) . . ?
C82 C81 C75 122.1(3) . . ?
C81 C82 C79 120.7(3) . . ?
C63 O2 Co1 146.1(2) . 2 ?
C61 C85 C72 121.5(3) . . ?
C67 C86 C94 121.4(4) . . ?
C92 C87 C93 121.5(3) . . ?
C90 C89 C51 121.3(3) . . ?
C89 C90 C94 122.1(4) . . ?
C87 C92 C50 121.3(4) . . ?
C62 C93 C87 117.7(3) . . ?
C62 C93 C95 121.7(4) . . ?
C87 C93 C95 120.6(4) . . ?
C90 C94 C86 116.9(4) . . ?
C90 C94 C96 121.4(4) . . ?
C86 C94 C96 121.6(4) . . ?
O50 O50 C98 92(2) 2_766 . ?
O50 O50 C98 56.3(15) 2_766 2_766 ?
C98 O50 C98 148.5(8) . 2_766 ?
C99 C98 O50 88.3(12) . . ?
C99 C98 O50 116.4(13) . 2_766 ?
O50 C98 O50 31.5(8) . 2_766 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.934(2) 2 ?
Co1 O1 1.936(2) . ?
Co1 O3 1.953(2) . ?
Co1 N1 2.075(2) . ?
O1 C63 1.252(3) . ?
O3 C7 1.269(4) . ?
O4 C7 1.221(4) . ?
O5 S1 1.429(2) . ?
O6 S1 1.429(2) . ?
N1 C3 1.479(4) . ?
N1 C10 1.488(4) . ?
N2 C4 1.480(4) . ?
N2 C12 1.482(4) . ?
N2 S1 1.641(2) . ?
N3 C55 1.413(4) . ?
N3 C71 1.453(5) . ?
N3 C83 1.470(5) . ?
S1 C5 1.782(3) . ?
C1 C6 1.419(4) . ?
C1 C52 1.434(4) . ?
C1 C5 1.437(4) . ?
C2 C78 1.405(4) . ?
C2 C68 1.412(4) . ?
C2 C7 1.512(4) . ?
C3 C4 1.507(4) . ?
C5 C9 1.372(4) . ?
C6 C8 1.423(4) . ?
C6 C55 1.437(4) . ?
C8 C11 1.366(5) . ?
C9 C11 1.392(5) . ?
C10 C12 1.512(4) . ?
C50 C57 1.394(5) . ?
C50 C92 1.400(5) . ?
C50 C77 1.489(4) . ?
C51 C89 1.387(5) . ?
C51 C67 1.393(5) . ?
C51 C78 1.484(5) . ?
C52 C58 1.366(5) . ?
C53 C60 1.396(4) . ?
C53 C56 1.411(4) . ?
C53 C59 1.496(4) . ?
C54 C72 1.383(5) . ?
C54 C65 1.393(5) . ?
C55 C66 1.372(4) . ?
C56 C77 1.405(4) . ?
C56 C63 1.494(4) . ?
C57 C62 1.394(5) . ?
C58 C66 1.396(5) . ?
C59 C61 1.389(4) . ?
C59 C65 1.390(4) . ?
C60 C74 1.385(5) . ?
C61 C85 1.386(4) . ?
C62 C93 1.377(5) . ?
C63 O2 1.251(3) . ?
C64 C76 1.375(5) . ?
C64 C75 1.392(5) . ?
C67 C86 1.381(5) . ?
C68 C80 1.407(4) . ?
C68 C79 1.490(5) . ?
C69 C74 1.378(5) . ?
C69 C77 1.392(4) . ?
C70 C80 1.358(5) . ?
C70 C73 1.388(5) . ?
C72 C85 1.391(5) . ?
C72 C91 1.515(5) . ?
C73 C78 1.399(4) . ?
C75 C81 1.377(5) . ?
C75 C88 1.505(5) . ?
C76 C79 1.391(4) . ?
C79 C82 1.392(5) . ?
C81 C82 1.374(5) . ?
O2 Co1 1.934(2) 2 ?
C86 C94 1.393(5) . ?
C87 C92 1.380(5) . ?
C87 C93 1.388(6) . ?
C89 C90 1.375(5) . ?
C90 C94 1.378(6) . ?
C93 C95 1.504(5) . ?
C94 C96 1.509(6) . ?
O50 O50 0.991(19) 2_766 ?
O50 C98 1.577(9) . ?
O50 C98 1.89(3) 2_766 ?
C98 C99 1.474(9) . ?
C98 O50 1.89(3) 2_766 ?
