#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311850.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_4311850
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 H112 Cl8 Co2 N6 O12 S2'
_chemical_formula_weight         2295.74
_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                115.974(7)
_cell_angle_beta                 105.369(11)
_cell_angle_gamma                90.353(8)
_cell_formula_units_Z            2
_cell_length_a                   15.191(7)
_cell_length_b                   19.660(9)
_cell_length_c                   21.298(13)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.23
_cell_volume                     5459(5)
_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 0.852
_diffrn_measured_fraction_theta_max 0.852
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48323
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.798317
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00000(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         24669
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          9.316
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1026P)²+4.1504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                16706
_reflns_number_total             24669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049649lsi20040316_031443_2.cif
_cod_data_source_block           Compound2
_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_database_code               4311850
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
C1 C 0.2218(2) 0.07744(19) 0.06342(18) 0.0245(7) Uani 1 1 d . . .
C2 C 0.4117(2) 0.25560(19) 0.04504(18) 0.0232(6) Uani 1 1 d . . .
C3 C 0.0561(2) 0.23471(18) -0.03550(17) 0.0217(6) Uani 1 1 d . . .
C4 C 0.2236(2) 0.14222(19) 0.04568(17) 0.0227(6) Uani 1 1 d . . .
C5 C 0.5159(2) 0.2599(2) 0.06930(18) 0.0264(7) Uani 1 1 d . . .
C6 C -0.0942(2) 0.25129(19) -0.00210(18) 0.0253(7) Uani 1 1 d . . .
C7 C 0.1783(2) 0.00120(19) 0.00845(19) 0.0269(7) Uani 1 1 d . . .
C8 C -0.0481(2) 0.23198(18) -0.05589(18) 0.0233(6) Uani 1 1 d . . .
C9 C 0.2462(2) 0.3534(2) -0.03068(19) 0.0274(7) Uani 1 1 d . . .
C10 C 0.1488(2) 0.0798(2) -0.22220(19) 0.0335(8) Uani 1 1 d . . .
H10A H 0.1456 0.1250 -0.2314 0.040 Uiso 1 1 calc R . .
H10B H 0.0924 0.0720 -0.2098 0.040 Uiso 1 1 calc R . .
C11 C 0.4249(3) -0.0406(2) -0.12628(19) 0.0324(8) Uani 1 1 d . . .
C12 C 0.1255(2) -0.02007(19) -0.06816(19) 0.0282(7) Uani 1 1 d . . .
C13 C -0.0609(2) 0.1898(2) -0.19018(19) 0.0313(8) Uani 1 1 d . . .
C14 C 0.4339(2) 0.0789(2) -0.01391(18) 0.0269(7) Uani 1 1 d . . .
H14 H 0.4100 0.1058 0.0259 0.032 Uiso 1 1 calc R . .
C15 C 0.3939(2) 0.0037(2) -0.0657(2) 0.0313(8) Uani 1 1 d . . .
H15 H 0.3431 -0.0185 -0.0596 0.038 Uiso 1 1 calc R . .
C16 C -0.0997(2) 0.2115(2) -0.12747(19) 0.0280(7) Uani 1 1 d . . .
C17 C 0.2572(2) 0.4219(2) -0.0432(2) 0.0336(8) Uani 1 1 d . . .
C18 C 0.5577(2) 0.1930(2) 0.03781(19) 0.0289(7) Uani 1 1 d . . .
C19 C 0.0367(2) 0.2254(2) 0.1581(2) 0.0333(8) Uani 1 1 d . . .
H19 H 0.0729 0.1898 0.1677 0.040 Uiso 1 1 calc R . .
C20 C -0.1947(2) 0.2124(2) -0.1444(2) 0.0348(8) Uani 1 1 d . . .
H20 H -0.2294 0.1987 -0.1935 0.042 Uiso 1 1 calc R . .
C21 C -0.0503(2) 0.2666(2) 0.07409(19) 0.0271(7) Uani 1 1 d . . .
C22 C 0.5402(2) 0.0704(2) -0.0802(2) 0.0340(8) Uani 1 1 d . . .
H22 H 0.5912 0.0925 -0.0862 0.041 Uiso 1 1 calc R . .
C23 C 0.1632(3) 0.4707(2) 0.2631(2) 0.0387(9) Uani 1 1 d . . .
H23A H 0.1645 0.5166 0.2551 0.046 Uiso 1 1 calc R . .
H23B H 0.1072 0.4660 0.2770 0.046 Uiso 1 1 calc R . .
C24 C 0.2632(2) 0.0915(2) 0.13517(19) 0.0285(7) Uani 1 1 d . . .
C25 C 0.3157(2) 0.0995(2) -0.17783(18) 0.0329(8) Uani 1 1 d . . .
H25A H 0.3684 0.1030 -0.1370 0.040 Uiso 1 1 calc R . .
H25B H 0.3231 0.1466 -0.1832 0.040 Uiso 1 1 calc R . .
C26 C 0.3275(3) 0.4117(2) 0.23176(19) 0.0392(9) Uani 1 1 d . . .
H26A H 0.3835 0.4165 0.2177 0.047 Uiso 1 1 calc R . .
H26B H 0.3284 0.3669 0.2416 0.047 Uiso 1 1 calc R . .
C27 C 0.3175(3) 0.0294(2) -0.24933(19) 0.0379(9) Uani 1 1 d . . .
H27A H 0.3740 0.0368 -0.2618 0.045 Uiso 1 1 calc R . .
H27B H 0.3182 -0.0172 -0.2424 0.045 Uiso 1 1 calc R . .
C28 C 0.3172(3) 0.1673(2) 0.19682(19) 0.0301(7) Uani 1 1 d . . .
C29 C 0.1866(3) -0.1833(2) -0.41395(19) 0.0382(9) Uani 1 1 d . . .
C30 C -0.2396(2) 0.2329(2) -0.0917(2) 0.0356(8) Uani 1 1 d . . .
H30 H -0.3043 0.2338 -0.1042 0.043 Uiso 1 1 calc R . .
C31 C 0.1786(2) -0.0577(2) 0.0264(2) 0.0334(8) Uani 1 1 d . . .
H31 H 0.1516 -0.1080 -0.0100 0.040 Uiso 1 1 calc R . .
C32 C 0.5083(2) 0.1142(2) -0.02041(18) 0.0272(7) Uani 1 1 d . . .
C33 C 0.0039(2) 0.2157(2) 0.08820(19) 0.0288(7) Uani 1 1 d . . .
H33 H 0.0182 0.1741 0.0494 0.035 Uiso 1 1 calc R . .
C34 C 0.3301(3) 0.4847(3) 0.3028(2) 0.0423(10) Uani 1 1 d . . .
H34A H 0.3844 0.4899 0.3433 0.051 Uiso 1 1 calc R . .
H34B H 0.3348 0.5306 0.2951 0.051 Uiso 1 1 calc R . .
C35 C 0.2596(3) -0.1275(2) -0.40006(18) 0.0360(9) Uani 1 1 d . . .
C36 C 0.7061(2) 0.2665(2) 0.1216(2) 0.0384(9) Uani 1 1 d . . .
H36 H 0.7707 0.2683 0.1405 0.046 Uiso 1 1 calc R . .
C37 C 0.2118(3) -0.2496(2) -0.40627(19) 0.0389(9) Uani 1 1 d . . .
C38 C 0.0250(3) 0.2221(2) -0.2532(2) 0.0417(9) Uani 1 1 d . . .
H38 H 0.0661 0.2579 -0.2542 0.050 Uiso 1 1 calc R . .
C39 C 0.1451(2) -0.0808(2) -0.1277(2) 0.0333(8) Uani 1 1 d . . .
H39 H 0.1966 -0.1058 -0.1183 0.040 Uiso 1 1 calc R . .
C40 C 0.5703(2) 0.3311(2) 0.12592(19) 0.0306(8) Uani 1 1 d . . .
C41 C -0.1898(2) 0.2519(2) -0.0213(2) 0.0309(8) Uani 1 1 d . . .
H41 H -0.2204 0.2658 0.0152 0.037 Uiso 1 1 calc R . .
C42 C 0.0175(3) 0.2879(2) 0.2166(2) 0.0359(8) Uani 1 1 d . . .
C43 C -0.0700(2) 0.3289(2) 0.1331(2) 0.0314(8) Uani 1 1 d . . .
H43 H -0.1070 0.3640 0.1234 0.038 Uiso 1 1 calc R . .
C44 C -0.0369(3) 0.3393(2) 0.2031(2) 0.0365(9) Uani 1 1 d . . .
H44 H -0.0507 0.3810 0.2420 0.044 Uiso 1 1 calc R . .
C45 C 0.5336(2) 0.4072(2) 0.1579(2) 0.0326(8) Uani 1 1 d . . .
C46 C 0.2593(3) 0.0306(2) 0.1509(2) 0.0368(8) Uani 1 1 d . . .
H46 H 0.2853 0.0391 0.2000 0.044 Uiso 1 1 calc R . .
C47 C -0.0007(3) 0.2415(2) -0.1908(2) 0.0344(8) Uani 1 1 d . . .
H47 H 0.0227 0.2896 -0.1491 0.041 Uiso 1 1 calc R . .
C48 C 0.3077(3) 0.6794(3) 0.42520(19) 0.0409(10) Uani 1 1 d . . .
C49 C 0.1618(2) 0.3988(2) 0.1923(2) 0.0366(9) Uani 1 1 d . . .
H49A H 0.1533 0.3530 0.1994 0.044 Uiso 1 1 calc R . .
H49B H 0.1083 0.3954 0.1520 0.044 Uiso 1 1 calc R . .
C50 C 0.3097(3) 0.4193(3) -0.0880(2) 0.0420(10) Uani 1 1 d . . .
C51 C 0.1508(2) 0.0088(2) -0.29293(19) 0.0340(8) Uani 1 1 d . . .
H51A H 0.1484 -0.0378 -0.2861 0.041 Uiso 1 1 calc R . .
H51B H 0.0969 0.0024 -0.3342 0.041 Uiso 1 1 calc R . .
C52 C -0.0049(3) -0.0096(2) -0.1534(2) 0.0391(9) Uani 1 1 d . . .
H52 H -0.0573 0.0146 -0.1627 0.047 Uiso 1 1 calc R . .
C53 C 0.0466(3) 0.5331(2) 0.1326(2) 0.0457(10) Uani 1 1 d . . .
C54 C 0.4995(3) -0.0055(2) -0.1321(2) 0.0383(9) Uani 1 1 d . . .
H54 H 0.5239 -0.0327 -0.1715 0.046 Uiso 1 1 calc R . .
C55 C 0.3057(3) -0.2610(3) -0.3922(2) 0.0417(9) Uani 1 1 d . . .
H55 H 0.3219 -0.3064 -0.3895 0.050 Uiso 1 1 calc R . .
C56 C 0.1636(3) 0.5020(2) 0.0440(2) 0.0390(9) Uani 1 1 d . . .
C57 C 0.2181(3) -0.0433(2) 0.0970(2) 0.0393(9) Uani 1 1 d . . .
H57 H 0.2179 -0.0838 0.1099 0.047 Uiso 1 1 calc R . .
C58 C -0.0938(3) 0.1175(2) -0.2530(2) 0.0405(9) Uani 1 1 d . . .
H58 H -0.1353 0.0818 -0.2522 0.049 Uiso 1 1 calc R . .
C59 C 0.1428(3) 0.6441(3) 0.3969(2) 0.0478(11) Uani 1 1 d . . .
H59 H 0.0928 0.6087 0.3883 0.057 Uiso 1 1 calc R . .
C60 C 0.2209(3) 0.4908(2) -0.0055(2) 0.0388(9) Uani 1 1 d . . .
C61 C 0.0489(3) 0.0148(2) -0.0825(2) 0.0363(8) Uani 1 1 d . . .
H61 H 0.0338 0.0554 -0.0435 0.044 Uiso 1 1 calc R . .
C62 C 0.6649(2) 0.3327(2) 0.1511(2) 0.0370(9) Uani 1 1 d . . .
H62 H 0.7021 0.3789 0.1886 0.044 Uiso 1 1 calc R . .
C63 C 0.2886(3) 0.7475(3) 0.4202(2) 0.0452(10) Uani 1 1 d . . .
C64 C 0.3500(3) -0.1402(3) -0.3845(2) 0.0419(9) Uani 1 1 d . . .
H64 H 0.3977 -0.1024 -0.3751 0.050 Uiso 1 1 calc R . .
C65 C 0.3957(3) 0.2000(2) 0.1946(2) 0.0345(8) Uani 1 1 d . . .
H65 H 0.4137 0.1773 0.1512 0.041 Uiso 1 1 calc R . .
C66 C 0.5649(3) 0.4591(2) 0.2329(2) 0.0427(10) Uani 1 1 d . . .
H66 H 0.6072 0.4446 0.2650 0.051 Uiso 1 1 calc R . .
C67 C 0.0153(3) -0.0695(2) -0.2127(2) 0.0367(8) Uani 1 1 d . . .
C68 C 0.0921(3) -0.1046(2) -0.1985(2) 0.0386(9) Uani 1 1 d . . .
H68 H 0.1077 -0.1447 -0.2375 0.046 Uiso 1 1 calc R . .
C69 C 0.4501(3) 0.2655(2) 0.2542(2) 0.0417(9) Uani 1 1 d . . .
H69 H 0.5041 0.2856 0.2500 0.050 Uiso 1 1 calc R . .
C70 C 0.4727(3) 0.4311(2) 0.1146(2) 0.0349(8) Uani 1 1 d . . .
H70 H 0.4495 0.3985 0.0635 0.042 Uiso 1 1 calc R . .
C71 C 0.2315(3) 0.6278(3) 0.4123(2) 0.0423(10) Uani 1 1 d . . .
C72 C 0.4749(3) 0.5552(2) 0.2184(3) 0.0460(10) Uani 1 1 d . . .
C73 C 0.3727(3) -0.2084(3) -0.3825(2) 0.0422(10) Uani 1 1 d . . .
H73 H 0.4350 -0.2178 -0.3743 0.051 Uiso 1 1 calc R . .
C74 C 0.0914(3) -0.1795(3) -0.4386(2) 0.0436(10) Uani 1 1 d . . .
H74 H 0.0719 -0.1363 -0.4444 0.052 Uiso 1 1 calc R . .
C75 C 0.6531(2) 0.1979(2) 0.0649(2) 0.0348(8) Uani 1 1 d . . .
H75 H 0.6825 0.1543 0.0446 0.042 Uiso 1 1 calc R . .
C76 C 0.0881(3) 0.4483(2) 0.0231(2) 0.0360(8) Uani 1 1 d . . .
H76 H 0.0759 0.4017 -0.0207 0.043 Uiso 1 1 calc R . .
C77 C 0.4438(3) 0.5032(2) 0.1445(2) 0.0425(9) Uani 1 1 d . . .
H77 H 0.4006 0.5172 0.1124 0.051 Uiso 1 1 calc R . .
C78 C 0.5359(3) 0.5323(3) 0.2627(2) 0.0476(10) Uani 1 1 d . . .
H78 H 0.5591 0.5654 0.3137 0.057 Uiso 1 1 calc R . .
C79 C 0.0313(3) 0.4637(2) 0.0668(2) 0.0404(9) Uani 1 1 d . . .
H79 H -0.0200 0.4268 0.0526 0.048 Uiso 1 1 calc R . .
C80 C 0.3808(3) -0.1221(2) -0.1822(2) 0.0445(10) Uani 1 1 d . . .
H80A H 0.4056 -0.1387 -0.2238 0.067 Uiso 1 1 calc R . .
H80B H 0.3139 -0.1237 -0.1993 0.067 Uiso 1 1 calc R . .
H80C H 0.3945 -0.1562 -0.1595 0.067 Uiso 1 1 calc R . .
C81 C -0.0671(3) 0.0982(3) -0.3147(2) 0.0453(10) Uani 1 1 d . . .
H81 H -0.0893 0.0496 -0.3559 0.054 Uiso 1 1 calc R . .
C82 C -0.0080(3) 0.1499(3) -0.3163(2) 0.0438(10) Uani 1 1 d . . .
C83 C 0.0512(3) -0.2999(3) -0.4418(2) 0.0497(11) Uani 1 1 d . . .
H83 H 0.0042 -0.3382 -0.4512 0.060 Uiso 1 1 calc R . .
C84 C 0.1419(3) -0.3064(3) -0.4165(2) 0.0446(10) Uani 1 1 d . . .
C85 C 0.4281(3) 0.3025(2) 0.3196(2) 0.0468(11) Uani 1 1 d . . .
C86 C 0.1802(3) 0.5711(2) 0.1109(3) 0.0484(10) Uani 1 1 d . . .
H86 H 0.2322 0.6077 0.1258 0.058 Uiso 1 1 calc R . .
C87 C 0.3619(3) 0.8007(3) 0.4312(2) 0.0516(12) Uani 1 1 d . . .
C88 C -0.0444(3) -0.0964(3) -0.2894(2) 0.0500(11) Uani 1 1 d . . .
H88A H -0.0329 -0.0594 -0.3067 0.075 Uiso 1 1 calc R . .
H88B H -0.1093 -0.1010 -0.2910 0.075 Uiso 1 1 calc R . .
H88C H -0.0302 -0.1462 -0.3208 0.075 Uiso 1 1 calc R . .
C89 C 0.3559(3) 0.3517(3) -0.1263(2) 0.0424(10) Uani 1 1 d . . .
C90 C 0.4021(3) 0.6691(3) 0.4469(2) 0.0508(11) Uani 1 1 d . . .
H90 H 0.4174 0.6240 0.4509 0.061 Uiso 1 1 calc R . .
C91 C 0.0276(3) -0.2381(3) -0.4538(2) 0.0480(11) Uani 1 1 d . . .
H91 H -0.0357 -0.2362 -0.4736 0.058 Uiso 1 1 calc R . .
C92 C 0.2949(3) 0.2039(3) 0.2624(2) 0.0475(10) Uani 1 1 d . . .
H92 H 0.2414 0.1834 0.2669 0.057 Uiso 1 1 calc R . .
C93 C 0.4431(4) 0.6346(3) 0.2510(3) 0.0658(14) Uani 1 1 d . . .
H93A H 0.3903 0.6309 0.2682 0.099 Uiso 1 1 calc R . .
H93B H 0.4251 0.6520 0.2134 0.099 Uiso 1 1 calc R . .
H93C H 0.4938 0.6711 0.2922 0.099 Uiso 1 1 calc R . .
C94 C 0.0220(4) 0.1288(3) -0.3834(2) 0.0606(14) Uani 1 1 d . . .
H94A H 0.0659 0.0920 -0.3862 0.091 Uiso 1 1 calc R . .
H94B H 0.0516 0.1747 -0.3809 0.091 Uiso 1 1 calc R . .
H94C H -0.0319 0.1058 -0.4270 0.091 Uiso 1 1 calc R . .
C95 C 0.3255(3) 0.4860(3) -0.0946(3) 0.0568(13) Uani 1 1 d . . .
H95 H 0.3617 0.4860 -0.1248 0.068 Uiso 1 1 calc R . .
C96 C 0.0569(3) 0.3006(3) 0.2941(2) 0.0536(12) Uani 1 1 d . . .
H96A H 0.0804 0.3549 0.3261 0.080 Uiso 1 1 calc R . .
H96B H 0.1074 0.2702 0.2969 0.080 Uiso 1 1 calc R . .
H96C H 0.0087 0.2849 0.3098 0.080 Uiso 1 1 calc R . .
C97 C 0.1954(3) 0.7631(3) 0.4047(2) 0.0489(11) Uani 1 1 d . . .
H97 H 0.1827 0.8092 0.4020 0.059 Uiso 1 1 calc R . .
C98 C 0.1258(3) 0.7127(3) 0.3939(2) 0.0509(11) Uani 1 1 d . . .
H98 H 0.0643 0.7238 0.3842 0.061 Uiso 1 1 calc R . .
C99 C 0.1031(4) -0.4352(3) -0.4346(3) 0.0625(13) Uani 1 1 d . . .
H99A H 0.0523 -0.4239 -0.4129 0.094 Uiso 1 1 calc R . .
H99B H 0.1328 -0.4757 -0.4260 0.094 Uiso 1 1 calc R . .
H99C H 0.0790 -0.4521 -0.4874 0.094 Uiso 1 1 calc R . .
C100 C 0.3497(4) 0.2706(3) 0.3220(2) 0.0558(12) Uani 1 1 d . . .
H100 H 0.3315 0.2941 0.3653 0.067 Uiso 1 1 calc R . .
C101 C 0.1231(3) 0.5857(3) 0.1537(3) 0.0514(11) Uani 1 1 d . . .
H101 H 0.1357 0.6319 0.1979 0.062 Uiso 1 1 calc R . .
C102 C 0.2894(3) 0.5526(3) -0.0579(3) 0.0604(14) Uani 1 1 d . . .
H102 H 0.3017 0.5967 -0.0636 0.073 Uiso 1 1 calc R . .
C103 C 0.4090(4) 0.9329(3) 0.4585(3) 0.0781(17) Uani 1 1 d . . .
H10C H 0.4310 0.9462 0.5106 0.117 Uiso 1 1 calc R . .
H10D H 0.3822 0.9757 0.4526 0.117 Uiso 1 1 calc R . .
H10E H 0.4608 0.9220 0.4379 0.117 Uiso 1 1 calc R . .
C104 C 0.4697(3) 0.7240(3) 0.4617(2) 0.0587(13) Uani 1 1 d . . .
H104 H 0.5322 0.7179 0.4786 0.070 Uiso 1 1 calc R . .
C105 C 0.4871(4) 0.3749(3) 0.3852(3) 0.0671(15) Uani 1 1 d . . .
H10F H 0.4470 0.4130 0.4038 0.101 Uiso 1 1 calc R . .
H10G H 0.5313 0.3958 0.3698 0.101 Uiso 1 1 calc R . .
H10H H 0.5204 0.3622 0.4239 0.101 Uiso 1 1 calc R . .
C106 C 0.3015(4) 0.8424(4) 0.3430(3) 0.0777(17) Uani 1 1 d . . .
H10I H 0.3503 0.8271 0.3194 0.117 Uiso 1 1 calc R . .
H10J H 0.2765 0.8853 0.3360 0.117 Uiso 1 1 calc R . .
H10K H 0.2522 0.7992 0.3212 0.117 Uiso 1 1 calc R . .
C107 C 0.4457(4) 0.3506(4) -0.0936(3) 0.0778(19) Uani 1 1 d . . .
H107 H 0.4757 0.3897 -0.0457 0.093 Uiso 1 1 calc R . .
C108 C 0.4509(3) 0.7887(3) 0.4531(2) 0.0564(12) Uani 1 1 d . . .
H108 H 0.5003 0.8250 0.4625 0.068 Uiso 1 1 calc R . .
C109 C 0.2144(4) -0.3404(3) -0.3238(3) 0.0669(14) Uani 1 1 d . . .
H10L H 0.2575 -0.2936 -0.3040 0.100 Uiso 1 1 calc R . .
H10M H 0.2481 -0.3801 -0.3167 0.100 Uiso 1 1 calc R . .
H10N H 0.1674 -0.3301 -0.2982 0.100 Uiso 1 1 calc R . .
C110 C 0.3164(4) 0.2935(3) -0.1951(3) 0.0628(13) Uani 1 1 d . . .
H110 H 0.2536 0.2921 -0.2194 0.075 Uiso 1 1 calc R . .
C111 C 0.2374(3) 0.5552(3) -0.0143(3) 0.0526(11) Uani 1 1 d . . .
H111 H 0.2125 0.6004 0.0098 0.063 Uiso 1 1 calc R . .
C112 C -0.0190(4) 0.5507(3) 0.1786(3) 0.0590(13) Uani 1 1 d . . .
H11A H 0.0034 0.6007 0.2215 0.089 Uiso 1 1 calc R . .
H11B H -0.0221 0.5113 0.1947 0.089 Uiso 1 1 calc R . .
H11C H -0.0805 0.5514 0.1495 0.089 Uiso 1 1 calc R . .
C113 C 0.3657(4) 0.2355(3) -0.2313(3) 0.0703(15) Uani 1 1 d . . .
H113 H 0.3357 0.1972 -0.2797 0.084 Uiso 1 1 calc R . .
C114 C 0.4549(4) 0.2333(3) -0.1987(3) 0.0662(15) Uani 1 1 d . . .
C115 C 0.5085(5) 0.1688(4) -0.2368(4) 0.102(2) Uani 1 1 d . . .
H11D H 0.4717 0.1371 -0.2878 0.152 Uiso 1 1 calc R . .
H11E H 0.5206 0.1371 -0.2113 0.152 Uiso 1 1 calc R . .
H11F H 0.5671 0.1912 -0.2355 0.152 Uiso 1 1 calc R . .
C116 C 0.4949(4) 0.2931(4) -0.1291(4) 0.092(2) Uani 1 1 d . . .
C117 C 0.2370(5) 0.1093(6) 0.5392(6) 0.122(4) Uani 0.80 1 d PD . .
C118 C 0.6028(5) 0.9017(4) 0.6432(3) 0.099(2) Uani 1 1 d . . .
H11G H 0.6024 0.8718 0.6703 0.118 Uiso 1 1 calc R . .
H11H H 0.5536 0.8758 0.5959 0.118 Uiso 1 1 calc R . .
C119 C 0.2099(5) 0.4073(4) 0.7024(5) 0.121(3) Uani 1 1 d D . .
C120 C 0.2545(6) 0.4055(4) 0.4894(4) 0.120(3) Uani 1 1 d D . .
Cl1 Cl 0.7052(2) 0.9020(2) 0.62687(17) 0.1607(12) Uani 1 1 d . . .
Cl2 Cl 0.57792(15) 0.99413(13) 0.69375(13) 0.1120(6) Uani 1 1 d . . .
Cl3 Cl 0.1410(2) 0.31513(18) 0.65141(18) 0.0953(9) Uani 0.75 1 d P . .
Cl4 Cl 0.14164(12) 0.11465(11) 0.47928(9) 0.0902(5) Uani 1 1 d . . .
Cl5 Cl 0.1517(3) 0.4810(2) 0.7024(2) 0.1091(12) Uani 0.75 1 d P . .
Cl6 Cl 0.3284(4) 0.4550(3) 0.5695(2) 0.1392(18) Uani 0.60 1 d P . .
Cl7 Cl 0.2229(4) 0.3071(3) 0.4646(3) 0.1186(16) Uani 0.60 1 d PD . .
Cl8 Cl 0.3342(5) 0.1714(5) 0.5663(6) 0.134(3) Uani 0.50 1 d PD . .
Cl3A Cl 0.1815(14) 0.3211(6) 0.6348(6) 0.167(7) Uani 0.25 1 d PD . .
Cl5A Cl 0.135(2) 0.4568(10) 0.6694(10) 0.259(14) Uani 0.25 1 d P . .
Cl6A Cl 0.3802(4) 0.4271(4) 0.5428(3) 0.1058(18) Uani 0.40 1 d P . .
Cl7A Cl 0.2000(8) 0.3328(8) 0.4873(8) 0.236(8) Uani 0.40 1 d PD . .
Cl8A Cl 0.3147(8) 0.1913(8) 0.5790(10) 0.156(6) Uani 0.30 1 d PD . .
Co1 Co 0.23820(3) 0.29747(2) 0.07493(2) 0.02076(11) Uani 1 1 d . . .
Co2 Co 0.22907(3) 0.19528(3) -0.06418(2) 0.02252(11) Uani 1 1 d . . .
N1 N 0.24609(18) 0.39877(16) 0.17105(14) 0.0246(6) Uani 1 1 d . . .
H1A H 0.2496 0.4395 0.1602 0.029 Uiso 1 1 calc R . .
N2 N 0.2453(2) 0.47773(19) 0.32098(16) 0.0354(7) Uani 1 1 d . . .
N3 N 0.3392(3) 0.8656(3) 0.4205(2) 0.0584(10) Uani 1 1 d . . .
N4 N 0.22952(19) 0.09494(16) -0.15984(14) 0.0260(6) Uani 1 1 d . . .
H4A H 0.2278 0.0539 -0.1493 0.031 Uiso 1 1 calc R . .
N5 N 0.2364(2) 0.02048(18) -0.30846(15) 0.0316(7) Uani 1 1 d . . .
N6 N 0.1706(3) -0.3663(2) -0.4011(2) 0.0524(9) Uani 1 1 d . . .
O1 O 0.10143(15) 0.29027(13) 0.02518(12) 0.0242(5) Uani 1 1 d . . .
O2 O 0.08950(15) 0.18262(13) -0.08053(12) 0.0263(5) Uani 1 1 d . . .
O3 O 0.21173(15) 0.20863(12) 0.09206(12) 0.0239(5) Uani 1 1 d . . .
O4 O 0.23739(15) 0.12699(13) -0.01393(12) 0.0253(5) Uani 1 1 d . . .
O5 O 0.37407(15) 0.28495(13) 0.09546(12) 0.0246(5) Uani 1 1 d . . .
O6 O 0.37066(15) 0.22389(13) -0.02191(12) 0.0255(5) Uani 1 1 d . . .
O7 O 0.26374(15) 0.36942(13) 0.03458(12) 0.0262(5) Uani 1 1 d . . .
O8 O 0.22168(16) 0.28622(14) -0.08537(13) 0.0308(5) Uani 1 1 d . . .
O9 O 0.3269(3) 0.5342(2) 0.45234(16) 0.0657(10) Uani 1 1 d . . .
O10 O 0.1575(3) 0.5079(2) 0.40857(18) 0.0660(10) Uani 1 1 d . . .
O11 O 0.1579(2) -0.03799(18) -0.44111(14) 0.0488(7) Uani 1 1 d . . .
O12 O 0.3256(2) -0.00321(18) -0.39365(15) 0.0498(8) Uani 1 1 d . . .
S1 S 0.24196(9) 0.53472(7) 0.40477(5) 0.0490(3) Uani 1 1 d . . .
S2 S 0.24321(7) -0.03481(6) -0.39180(5) 0.0390(2) Uani 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C24 C1 C7 120.0(3) . . ?
C24 C1 C4 118.1(3) . . ?
C7 C1 C4 121.9(3) . . ?
O6 C2 O5 125.6(3) . . ?
O6 C2 C5 118.1(3) . . ?
O5 C2 C5 116.2(3) . . ?
O1 C3 O2 126.5(3) . . ?
O1 C3 C8 115.7(3) . . ?
O2 C3 C8 117.7(3) . . ?
O4 C4 O3 125.8(3) . . ?
O4 C4 C1 115.4(3) . . ?
O3 C4 C1 118.8(3) . . ?
C18 C5 C40 121.4(3) . . ?
C18 C5 C2 119.7(3) . . ?
C40 C5 C2 118.8(3) . . ?
C41 C6 C8 119.8(3) . . ?
C41 C6 C21 115.4(3) . . ?
C8 C6 C21 124.7(3) . . ?
C31 C7 C1 120.5(3) . . ?
C31 C7 C12 114.0(3) . . ?
C1 C7 C12 125.3(3) . . ?
C16 C8 C6 118.6(3) . . ?
C16 C8 C3 120.8(3) . . ?
C6 C8 C3 120.6(3) . . ?
O7 C9 O8 126.7(3) . . ?
O7 C9 C17 113.3(3) . . ?
O8 C9 C17 120.1(3) . . ?
N4 C10 C51 112.9(3) . . ?
C54 C11 C15 115.5(3) . . ?
C54 C11 C80 121.2(3) . . ?
C15 C11 C80 123.2(3) . . ?
C61 C12 C39 118.4(3) . . ?
C61 C12 C7 119.6(3) . . ?
C39 C12 C7 121.6(3) . . ?
C47 C13 C58 119.6(3) . . ?
C47 C13 C16 120.5(3) . . ?
C58 C13 C16 119.6(3) . . ?
C32 C14 C15 120.5(3) . . ?
C14 C15 C11 123.7(3) . . ?
C8 C16 C20 119.8(3) . . ?
C8 C16 C13 124.8(3) . . ?
C20 C16 C13 115.4(3) . . ?
C50 C17 C60 120.4(3) . . ?
C50 C17 C9 117.8(4) . . ?
C60 C17 C9 121.6(3) . . ?
C75 C18 C5 118.1(3) . . ?
C75 C18 C32 115.3(3) . . ?
C5 C18 C32 126.6(3) . . ?
C33 C19 C42 120.7(4) . . ?
C30 C20 C16 121.7(3) . . ?
C33 C21 C43 119.3(3) . . ?
C33 C21 C6 119.5(3) . . ?
C43 C21 C6 120.9(3) . . ?
C32 C22 C54 122.8(3) . . ?
N2 C23 C49 108.4(3) . . ?
C46 C24 C1 117.2(3) . . ?
C46 C24 C28 117.4(3) . . ?
C1 C24 C28 125.3(3) . . ?
N4 C25 C27 112.3(3) . . ?
N1 C26 C34 112.5(3) . . ?
N5 C27 C25 109.4(3) . . ?
C65 C28 C92 115.8(4) . . ?
C65 C28 C24 122.3(3) . . ?
C92 C28 C24 121.6(4) . . ?
C74 C29 C37 117.6(4) . . ?
C74 C29 C35 124.8(4) . . ?
C37 C29 C35 117.5(3) . . ?
C41 C30 C20 119.1(3) . . ?
C57 C31 C7 119.2(4) . . ?
C14 C32 C22 116.2(3) . . ?
C14 C32 C18 121.7(3) . . ?
C22 C32 C18 121.8(3) . . ?
C19 C33 C21 119.6(3) . . ?
N2 C34 C26 108.2(3) . . ?
C64 C35 C29 120.7(4) . . ?
C64 C35 S2 115.2(3) . . ?
C29 C35 S2 123.8(3) . . ?
C75 C36 C62 120.9(3) . . ?
C55 C37 C29 119.4(4) . . ?
C55 C37 C84 120.4(4) . . ?
C29 C37 C84 120.2(4) . . ?
C47 C38 C82 122.1(4) . . ?
C68 C39 C12 121.9(4) . . ?
C62 C40 C5 118.1(3) . . ?
C62 C40 C45 116.4(3) . . ?
C5 C40 C45 125.3(3) . . ?
C30 C41 C6 121.0(3) . . ?
C44 C42 C19 120.2(3) . . ?
C44 C42 C96 119.0(4) . . ?
C19 C42 C96 120.8(4) . . ?
C44 C43 C21 121.4(4) . . ?
C43 C44 C42 118.8(4) . . ?
C70 C45 C66 115.9(4) . . ?
C70 C45 C40 121.8(3) . . ?
C66 C45 C40 122.2(3) . . ?
C24 C46 C57 122.3(4) . . ?
C13 C47 C38 118.5(4) . . ?
C63 C48 C71 117.4(4) . . ?
C63 C48 C90 118.1(4) . . ?
C71 C48 C90 124.4(4) . . ?
N1 C49 C23 113.3(3) . . ?
C17 C50 C95 117.3(4) . . ?
C17 C50 C89 124.7(4) . . ?
C95 C50 C89 117.9(4) . . ?
N5 C51 C10 107.9(3) . . ?
C61 C52 C67 121.9(4) . . ?
C101 C53 C79 118.3(4) . . ?
C101 C53 C112 120.0(4) . . ?
C79 C53 C112 121.7(4) . . ?
C11 C54 C22 121.2(3) . . ?
C73 C55 C37 121.5(4) . . ?
C76 C56 C86 118.8(4) . . ?
C76 C56 C60 120.3(4) . . ?
C86 C56 C60 120.6(4) . . ?
C31 C57 C46 120.8(4) . . ?
C81 C58 C13 121.6(4) . . ?
C71 C59 C98 120.3(4) . . ?
C111 C60 C17 120.4(4) . . ?
C111 C60 C56 113.2(4) . . ?
C17 C60 C56 126.4(3) . . ?
C52 C61 C12 119.7(4) . . ?
C40 C62 C36 120.8(4) . . ?
C48 C63 C87 120.1(4) . . ?
C48 C63 C97 119.9(4) . . ?
C87 C63 C97 120.1(5) . . ?
C35 C64 C73 120.8(4) . . ?
C28 C65 C69 122.1(4) . . ?
C45 C66 C78 122.9(4) . . ?
C68 C67 C52 118.6(4) . . ?
C68 C67 C88 120.0(4) . . ?
C52 C67 C88 121.5(4) . . ?
C39 C68 C67 119.5(4) . . ?
C85 C69 C65 122.4(4) . . ?
C45 C70 C77 121.0(4) . . ?
C59 C71 C48 121.3(4) . . ?
C59 C71 S1 115.4(4) . . ?
C48 C71 S1 123.0(3) . . ?
C78 C72 C77 116.2(4) . . ?
C78 C72 C93 120.3(4) . . ?
C77 C72 C93 123.5(4) . . ?
C55 C73 C64 119.9(4) . . ?
C91 C74 C29 119.9(4) . . ?
C18 C75 C36 120.8(4) . . ?
C79 C76 C56 118.9(4) . . ?
C72 C77 C70 123.7(4) . . ?
C72 C78 C66 120.3(4) . . ?
C76 C79 C53 122.4(4) . . ?
C82 C81 C58 119.2(4) . . ?
C81 C82 C38 118.9(4) . . ?
C81 C82 C94 119.4(4) . . ?
C38 C82 C94 121.7(4) . . ?
C84 C83 C91 120.4(4) . . ?
C83 C84 N6 123.4(4) . . ?
C83 C84 C37 118.8(4) . . ?
N6 C84 C37 117.9(4) . . ?
C100 C85 C69 115.8(4) . . ?
C100 C85 C105 121.4(4) . . ?
C69 C85 C105 122.8(5) . . ?
C101 C86 C56 121.6(4) . . ?
C108 C87 C63 119.2(5) . . ?
C108 C87 N3 122.6(5) . . ?
C63 C87 N3 118.2(4) . . ?
C107 C89 C110 116.5(5) . . ?
C107 C89 C50 118.8(4) . . ?
C110 C89 C50 124.5(4) . . ?
C104 C90 C48 119.5(5) . . ?
C74 C91 C83 122.7(4) . . ?
C28 C92 C100 121.7(4) . . ?
C102 C95 C50 121.8(4) . . ?
C98 C97 C63 120.3(5) . . ?
C97 C98 C59 120.8(4) . . ?
C85 C100 C92 122.2(4) . . ?
C86 C101 C53 120.0(4) . . ?
C111 C102 C95 121.1(4) . . ?
C90 C104 C108 122.3(5) . . ?
C89 C107 C116 121.5(5) . . ?
C87 C108 C104 120.6(5) . . ?
C89 C110 C113 122.3(5) . . ?
C102 C111 C60 119.0(5) . . ?
C114 C113 C110 121.6(5) . . ?
C113 C114 C116 115.7(5) . . ?
C113 C114 C115 122.1(6) . . ?
C116 C114 C115 122.2(6) . . ?
C114 C116 C107 122.3(5) . . ?
Cl8 C117 Cl4 118.0(6) . . ?
Cl8 C117 Cl8A 17.3(6) . . ?
Cl4 C117 Cl8A 110.5(8) . . ?
Cl1 C118 Cl2 113.3(5) . . ?
Cl3A C119 Cl5 122.9(8) . . ?
Cl3A C119 Cl5A 102.0(10) . . ?
Cl5 C119 Cl5A 21.3(6) . . ?
Cl3A C119 Cl3 27.1(5) . . ?
Cl5 C119 Cl3 114.5(5) . . ?
Cl5A C119 Cl3 98.0(9) . . ?
Cl7A C120 Cl6 110.2(7) . . ?
Cl7A C120 Cl7 23.0(5) . . ?
Cl6 C120 Cl7 115.8(5) . . ?
Cl7A C120 Cl6A 113.7(7) . . ?
Cl6 C120 Cl6A 35.7(3) . . ?
Cl7 C120 Cl6A 104.5(4) . . ?
O3 Co1 O7 167.04(9) . . ?
O3 Co1 O5 89.97(9) . . ?
O7 Co1 O5 88.32(9) . . ?
O3 Co1 O1 90.37(9) . . ?
O7 Co1 O1 87.77(9) . . ?
O5 Co1 O1 163.99(9) . . ?
O3 Co1 N1 108.25(11) . . ?
O7 Co1 N1 84.70(11) . . ?
O5 Co1 N1 98.94(10) . . ?
O1 Co1 N1 96.15(10) . . ?
O3 Co1 Co2 87.57(8) . . ?
O7 Co1 Co2 79.48(8) . . ?
O5 Co1 Co2 83.35(7) . . ?
O1 Co1 Co2 80.67(7) . . ?
N1 Co1 Co2 163.95(8) . . ?
O8 Co2 O4 163.60(10) . . ?
O8 Co2 O2 90.93(10) . . ?
O4 Co2 O2 87.24(9) . . ?
O8 Co2 O6 89.65(9) . . ?
O4 Co2 O6 88.33(9) . . ?
O2 Co2 O6 166.24(9) . . ?
O8 Co2 N4 109.87(11) . . ?
O4 Co2 N4 86.52(11) . . ?
O2 Co2 N4 96.67(10) . . ?
O6 Co2 N4 96.05(10) . . ?
O8 Co2 Co1 85.61(8) . . ?
O4 Co2 Co1 78.00(8) . . ?
O2 Co2 Co1 84.78(7) . . ?
O6 Co2 Co1 81.56(7) . . ?
N4 Co2 Co1 164.38(8) . . ?
C26 N1 C49 110.7(3) . . ?
C26 N1 Co1 113.3(2) . . ?
C49 N1 Co1 110.3(2) . . ?
C23 N2 C34 112.0(3) . . ?
C23 N2 S1 114.4(3) . . ?
C34 N2 S1 118.2(3) . . ?
C87 N3 C106 109.6(4) . . ?
C87 N3 C103 117.3(4) . . ?
C106 N3 C103 113.3(5) . . ?
C10 N4 C25 111.3(3) . . ?
C10 N4 Co2 112.6(2) . . ?
C25 N4 Co2 110.3(2) . . ?
C27 N5 C51 111.9(3) . . ?
C27 N5 S2 114.7(2) . . ?
C51 N5 S2 117.5(2) . . ?
C84 N6 C109 112.2(4) . . ?
C84 N6 C99 116.3(4) . . ?
C109 N6 C99 113.1(4) . . ?
C3 O1 Co1 123.9(2) . . ?
C3 O2 Co2 118.6(2) . . ?
C4 O3 Co1 117.1(2) . . ?
C4 O4 Co2 127.6(2) . . ?
C2 O5 Co1 122.4(2) . . ?
C2 O6 Co2 123.1(2) . . ?
C9 O7 Co1 126.0(2) . . ?
C9 O8 Co2 117.9(2) . . ?
O9 S1 O10 120.2(2) . . ?
O9 S1 N2 105.8(2) . . ?
O10 S1 N2 104.98(19) . . ?
O9 S1 C71 110.9(2) . . ?
O10 S1 C71 106.2(2) . . ?
N2 S1 C71 108.11(17) . . ?
O12 S2 O11 119.83(19) . . ?
O12 S2 N5 104.51(17) . . ?
O11 S2 N5 106.30(17) . . ?
O12 S2 C35 106.76(19) . . ?
O11 S2 C35 110.26(19) . . ?
N5 S2 C35 108.65(16) . . ?
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
C1 C24 1.388(5) . ?
C1 C7 1.447(5) . ?
C1 C4 1.481(4) . ?
C2 O6 1.247(4) . ?
C2 O5 1.265(4) . ?
C2 C5 1.518(4) . ?
C3 O1 1.273(4) . ?
C3 O2 1.277(4) . ?
C3 C8 1.519(4) . ?
C4 O4 1.247(4) . ?
C4 O3 1.296(4) . ?
C5 C18 1.431(5) . ?
C5 C40 1.441(5) . ?
C6 C41 1.402(5) . ?
C6 C8 1.413(5) . ?
C6 C21 1.471(5) . ?
C7 C31 1.370(5) . ?
C7 C12 1.478(5) . ?
C8 C16 1.388(5) . ?
C9 O7 1.233(4) . ?
C9 O8 1.287(4) . ?
C9 C17 1.500(5) . ?
C10 N4 1.463(4) . ?
C10 C51 1.550(5) . ?
C11 C54 1.385(5) . ?
C11 C15 1.409(5) . ?
C11 C80 1.525(6) . ?
C12 C61 1.385(5) . ?
C12 C39 1.415(5) . ?
C13 C47 1.369(5) . ?
C13 C58 1.425(5) . ?
C13 C16 1.495(5) . ?
C14 C32 1.391(5) . ?
C14 C15 1.406(5) . ?
C16 C20 1.394(5) . ?
C17 C50 1.381(5) . ?
C17 C60 1.441(6) . ?
C18 C75 1.396(5) . ?
C18 C32 1.519(5) . ?
C19 C33 1.364(5) . ?
C19 C42 1.416(5) . ?
C20 C30 1.378(5) . ?
C21 C33 1.385(5) . ?
C21 C43 1.422(5) . ?
C22 C32 1.405(5) . ?
C22 C54 1.417(6) . ?
C23 N2 1.458(5) . ?
C23 C49 1.544(5) . ?
C24 C46 1.382(5) . ?
C24 C28 1.522(5) . ?
C25 N4 1.471(4) . ?
C25 C27 1.550(5) . ?
C26 N1 1.458(4) . ?
C26 C34 1.553(5) . ?
C27 N5 1.455(4) . ?
C28 C65 1.373(5) . ?
C28 C92 1.399(5) . ?
C29 C74 1.417(5) . ?
C29 C37 1.425(6) . ?
C29 C35 1.431(6) . ?
C30 C41 1.366(5) . ?
C31 C57 1.358(6) . ?
C34 N2 1.463(5) . ?
C35 C64 1.378(5) . ?
C35 S2 1.777(4) . ?
C36 C75 1.404(6) . ?
C36 C62 1.408(6) . ?
C37 C55 1.417(6) . ?
C37 C84 1.438(6) . ?
C38 C47 1.378(5) . ?
C38 C82 1.426(6) . ?
C39 C68 1.369(5) . ?
C40 C62 1.388(5) . ?
C40 C45 1.527(5) . ?
C42 C44 1.388(6) . ?
C42 C96 1.503(5) . ?
C43 C44 1.362(5) . ?
C45 C70 1.363(5) . ?
C45 C66 1.409(5) . ?
C46 C57 1.403(6) . ?
C48 C63 1.415(6) . ?
C48 C71 1.420(6) . ?
C48 C90 1.430(6) . ?
C49 N1 1.467(4) . ?
C50 C95 1.406(6) . ?
C50 C89 1.515(6) . ?
C51 N5 1.464(5) . ?
C52 C61 1.373(5) . ?
C52 C67 1.408(6) . ?
C53 C101 1.388(6) . ?
C53 C79 1.424(6) . ?
C53 C112 1.516(6) . ?
C55 C73 1.355(6) . ?
C56 C76 1.391(5) . ?
C56 C86 1.431(6) . ?
C56 C60 1.484(6) . ?
C58 C81 1.373(6) . ?
C59 C71 1.375(6) . ?
C59 C98 1.400(7) . ?
C60 C111 1.389(6) . ?
C63 C87 1.421(6) . ?
C63 C97 1.434(6) . ?
C64 C73 1.402(6) . ?
C65 C69 1.397(5) . ?
C66 C78 1.422(6) . ?
C67 C68 1.391(6) . ?
C67 C88 1.490(5) . ?
C69 C85 1.395(6) . ?
C70 C77 1.404(6) . ?
C71 S1 1.778(5) . ?
C72 C78 1.366(6) . ?
C72 C77 1.393(6) . ?
C72 C93 1.545(6) . ?
C74 C91 1.365(6) . ?
C76 C79 1.372(6) . ?
C81 C82 1.369(6) . ?
C82 C94 1.500(6) . ?
C83 C84 1.369(6) . ?
C83 C91 1.378(7) . ?
C84 N6 1.399(6) . ?
C85 C100 1.366(7) . ?
C85 C105 1.536(6) . ?
C86 C101 1.363(7) . ?
C87 C108 1.368(7) . ?
C87 N3 1.419(6) . ?
C89 C107 1.362(6) . ?
C89 C110 1.368(7) . ?
C90 C104 1.355(7) . ?
C92 C100 1.412(7) . ?
C95 C102 1.403(7) . ?
C97 C98 1.346(7) . ?
C99 N6 1.464(6) . ?
C102 C111 1.355(7) . ?
C103 N3 1.456(7) . ?
C104 C108 1.382(7) . ?
C106 N3 1.447(6) . ?
C107 C116 1.403(8) . ?
C109 N6 1.447(6) . ?
C110 C113 1.415(8) . ?
C113 C114 1.360(8) . ?
C114 C116 1.392(8) . ?
C114 C115 1.548(8) . ?
C117 Cl8 1.707(8) . ?
C117 Cl4 1.697(7) . ?
C117 Cl8A 1.721(10) . ?
C118 Cl1 1.681(7) . ?
C118 Cl2 1.766(8) . ?
C119 Cl3A 1.630(9) . ?
C119 Cl5 1.701(10) . ?
C119 Cl5A 1.71(3) . ?
C119 Cl3 1.792(8) . ?
C120 Cl7A 1.625(9) . ?
C120 Cl6 1.622(9) . ?
C120 Cl7 1.790(8) . ?
C120 Cl6A 1.881(10) . ?
Co1 O3 1.993(2) . ?
Co1 O7 2.031(2) . ?
Co1 O5 2.033(2) . ?
Co1 O1 2.039(2) . ?
Co1 N1 2.114(3) . ?
Co1 Co2 2.7200(15) . ?
Co2 O8 2.024(3) . ?
Co2 O4 2.038(2) . ?
Co2 O2 2.051(2) . ?
Co2 O6 2.066(2) . ?
Co2 N4 2.128(3) . ?
N2 S1 1.655(3) . ?
N5 S2 1.659(3) . ?
O9 S1 1.417(4) . ?
O10 S1 1.420(4) . ?
O11 S2 1.416(3) . ?
O12 S2 1.412(3) . ?
