#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320163.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_4320163
loop_
_publ_author_name
'Tadashi J. Mizoguchi'
'Jane Kuzelka'
'Bernhard Spingler'
'Jennifer L. DuBois'
'Roman M. Davydov'
'Britt Hedman'
'Keith O. Hodgson'
'Stephen J. Lippard'
_publ_section_title
;
 Synthesis and Spectroscopic Studies of Non-Heme Diiron(III) Species with
 a Terminal Hydroperoxide Ligand: Models for Hemerythrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4662
_journal_page_last               4673
_journal_paper_doi               10.1021/ic010076b
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C60 H67 Co2 F3 N4 O9 S'
_chemical_formula_weight         1195.10
_chemical_name_common            '[Co2(OH)(Ph4DBA)(TMEDA)2(OTf)].PhCH3'
_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                 99.2700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1202(4)
_cell_length_b                   16.3151(5)
_cell_length_c                   29.2527(9)
_cell_measurement_temperature    188(2)
_cell_volume                     5709.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            35497
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.613120
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            pink-purple
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0505
_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)+(0.0621P)²+5.6845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                9327
_reflns_number_total             13261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010076b_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320163
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.79179(3) 0.13788(2) 0.087805(12) 0.02246(10) Uani 1 1 d . . .
Co2 Co 0.84156(3) 0.21513(2) 0.191932(13) 0.02542(10) Uani 1 1 d . . .
S1 S 0.80215(8) -0.07242(5) 0.11938(3) 0.03865(19) Uani 1 1 d . . .
F1 F 0.9907(3) -0.1283(2) 0.10000(12) 0.1002(10) Uani 1 1 d . . .
F2 F 1.0051(2) -0.07167(16) 0.16577(11) 0.0850(8) Uani 1 1 d . . .
F3 F 0.9335(3) -0.18993(14) 0.15627(13) 0.0970(10) Uani 1 1 d . . .
O1 O 0.7418(3) -0.13263(18) 0.09002(12) 0.0756(9) Uani 1 1 d . . .
O2 O 0.7631(3) -0.06002(16) 0.16242(9) 0.0595(7) Uani 1 1 d . . .
O3 O 0.8263(2) 0.00241(14) 0.09675(9) 0.0474(6) Uani 1 1 d . . .
O101 O 0.7401(2) 0.13571(12) 0.15459(7) 0.0484(7) Uani 1 1 d . . .
O102 O 0.99127(15) 0.32729(12) 0.07443(6) 0.0255(4) Uani 1 1 d . . .
O103 O 0.80799(18) 0.31653(12) 0.14818(7) 0.0310(5) Uani 1 1 d . . .
O104 O 0.77473(15) 0.26384(11) 0.07668(6) 0.0239(4) Uani 1 1 d . . .
O105 O 0.99672(16) 0.21013(13) 0.17807(7) 0.0341(5) Uani 1 1 d . . .
O106 O 0.96612(15) 0.15871(11) 0.10615(7) 0.0259(4) Uani 1 1 d . . .
N1 N 0.6112(2) 0.12154(15) 0.05967(9) 0.0328(6) Uani 1 1 d . . .
N3 N 0.8075(2) 0.11611(15) 0.01441(8) 0.0289(5) Uani 1 1 d . . .
N4 N 0.7987(2) 0.29093(15) 0.24507(8) 0.0326(6) Uani 1 1 d . . .
N5 N 0.8847(2) 0.12681(16) 0.25242(9) 0.0377(6) Uani 1 1 d . . .
C1 C 0.9391(4) -0.1179(2) 0.13561(16) 0.0555(10) Uani 1 1 d . . .
C101 C 0.8354(2) 0.41412(16) 0.03944(9) 0.0238(6) Uani 1 1 d . . .
C102 C 0.7976(2) 0.46205(17) 0.00076(10) 0.0278(6) Uani 1 1 d . . .
H10A H 0.7337 0.4937 0.0004 0.033 Uiso 1 1 calc R . .
C103 C 0.8532(2) 0.46396(18) -0.03776(10) 0.0302(6) Uani 1 1 d . . .
H10B H 0.8259 0.4975 -0.0628 0.036 Uiso 1 1 calc R . .
C104 C 0.9476(2) 0.41720(18) -0.03942(10) 0.0292(6) Uani 1 1 d . . .
H10C H 0.9820 0.4169 -0.0656 0.035 Uiso 1 1 calc R . .
C105 C 0.9897(2) 0.37052(16) -0.00059(10) 0.0251(6) Uani 1 1 d . . .
C106 C 0.9354(2) 0.37324(16) 0.03788(9) 0.0236(5) Uani 1 1 d . . .
C107 C 1.1532(2) 0.23527(17) 0.08299(10) 0.0261(6) Uani 1 1 d . . .
C108 C 1.2293(2) 0.2006(2) 0.05793(11) 0.0350(7) Uani 1 1 d . . .
H10D H 1.2793 0.1617 0.0723 0.042 Uiso 1 1 calc R . .
C109 C 1.2338(3) 0.2219(2) 0.01186(12) 0.0391(7) Uani 1 1 d . . .
H10E H 1.2866 0.1969 -0.0033 0.047 Uiso 1 1 calc R . .
C110 C 1.1626(2) 0.2785(2) -0.01137(11) 0.0342(7) Uani 1 1 d . . .
H11A H 1.1672 0.2928 -0.0418 0.041 Uiso 1 1 calc R . .
C111 C 1.0827(2) 0.31424(18) 0.01180(10) 0.0280(6) Uani 1 1 d . . .
C112 C 1.0793(2) 0.29037(17) 0.05749(10) 0.0255(6) Uani 1 1 d . . .
C113 C 0.7795(2) 0.41025(16) 0.08298(9) 0.0239(6) Uani 1 1 d . . .
C114 C 1.1484(2) 0.21709(17) 0.13431(10) 0.0259(6) Uani 1 1 d . . .
C115 C 0.7919(2) 0.32173(16) 0.10500(9) 0.0218(5) Uani 1 1 d . . .
C116 C 1.0251(2) 0.19388(16) 0.13949(10) 0.0240(6) Uani 1 1 d . . .
C117 C 0.6509(2) 0.41677(17) 0.07375(10) 0.0273(6) Uani 1 1 d . . .
C118 C 0.5959(3) 0.43580(19) 0.11112(11) 0.0354(7) Uani 1 1 d . . .
H11B H 0.6372 0.4534 0.1390 0.043 Uiso 1 1 calc R . .
C119 C 0.4802(3) 0.4286(2) 0.10695(14) 0.0479(9) Uani 1 1 d . . .
H11C H 0.4451 0.4402 0.1322 0.057 Uiso 1 1 calc R . .
C120 C 0.4176(3) 0.4045(2) 0.06575(14) 0.0478(9) Uani 1 1 d . . .
H12A H 0.3403 0.4001 0.0631 0.057 Uiso 1 1 calc R . .
C121 C 0.4694(3) 0.3869(2) 0.02859(13) 0.0443(8) Uani 1 1 d . . .
H12B H 0.4269 0.3714 0.0006 0.053 Uiso 1 1 calc R . .
C122 C 0.5858(2) 0.39210(19) 0.03257(11) 0.0336(7) Uani 1 1 d . . .
H12C H 0.6200 0.3789 0.0073 0.040 Uiso 1 1 calc R . .
C123 C 0.8341(2) 0.47934(17) 0.11464(10) 0.0267(6) Uani 1 1 d . . .
C124 C 0.7911(3) 0.55923(18) 0.10853(11) 0.0319(7) Uani 1 1 d . . .
H12D H 0.7268 0.5685 0.0871 0.038 Uiso 1 1 calc R . .
C125 C 0.8425(3) 0.62463(19) 0.13371(11) 0.0389(7) Uani 1 1 d . . .
H12E H 0.8130 0.6771 0.1290 0.047 Uiso 1 1 calc R . .
C126 C 0.9372(3) 0.6119(2) 0.16573(12) 0.0414(8) Uani 1 1 d . . .
H12F H 0.9707 0.6555 0.1832 0.050 Uiso 1 1 calc R . .
C127 C 0.9823(3) 0.5342(2) 0.17192(12) 0.0388(7) Uani 1 1 d . . .
H12G H 1.0469 0.5258 0.1933 0.047 Uiso 1 1 calc R . .
C128 C 0.9319(2) 0.46824(18) 0.14637(11) 0.0318(6) Uani 1 1 d . . .
H12H H 0.9638 0.4164 0.1505 0.038 Uiso 1 1 calc R . .
C129 C 1.2239(2) 0.14308(19) 0.14992(10) 0.0311(6) Uani 1 1 d . . .
C130 C 1.1843(3) 0.0636(2) 0.14375(13) 0.0458(9) Uani 1 1 d . . .
H13A H 1.1096 0.0545 0.1316 0.055 Uiso 1 1 calc R . .
C131 C 1.2551(3) -0.0028(2) 0.15551(17) 0.0624(12) Uani 1 1 d . . .
H13B H 1.2275 -0.0559 0.1512 0.075 Uiso 1 1 calc R . .
C132 C 1.3664(3) 0.0098(3) 0.17363(16) 0.0614(11) Uani 1 1 d . . .
H13C H 1.4133 -0.0347 0.1819 0.074 Uiso 1 1 calc R . .
C133 C 1.4070(3) 0.0874(3) 0.17923(14) 0.0561(10) Uani 1 1 d . . .
H13D H 1.4821 0.0959 0.1910 0.067 Uiso 1 1 calc R . .
C134 C 1.3370(3) 0.1540(2) 0.16749(14) 0.0476(9) Uani 1 1 d . . .
H13E H 1.3659 0.2068 0.1714 0.057 Uiso 1 1 calc R . .
C135 C 1.1871(2) 0.29203(18) 0.16536(10) 0.0296(6) Uani 1 1 d . . .
C136 C 1.2109(2) 0.36768(19) 0.14759(11) 0.0347(7) Uani 1 1 d . . .
H13F H 1.2021 0.3751 0.1157 0.042 Uiso 1 1 calc R . .
C137 C 1.2481(3) 0.4329(2) 0.17712(12) 0.0419(8) Uani 1 1 d . . .
H13G H 1.2636 0.4831 0.1645 0.050 Uiso 1 1 calc R . .
C138 C 1.2620(3) 0.4243(2) 0.22416(13) 0.0519(9) Uani 1 1 d . . .
H13H H 1.2862 0.4681 0.2436 0.062 Uiso 1 1 calc R . .
C139 C 1.2392(4) 0.3489(3) 0.24231(13) 0.0559(10) Uani 1 1 d . . .
H13I H 1.2487 0.3420 0.2743 0.067 Uiso 1 1 calc R . .
C140 C 1.2025(3) 0.2840(2) 0.21378(12) 0.0444(8) Uani 1 1 d . . .
H14A H 1.1877 0.2340 0.2268 0.053 Uiso 1 1 calc R . .
C143 C 0.5448(3) 0.1874(2) 0.07694(15) 0.0496(9) Uani 1 1 d . . .
H14B H 0.4672 0.1799 0.0646 0.074 Uiso 1 1 calc R . .
H14C H 0.5693 0.2396 0.0673 0.074 Uiso 1 1 calc R . .
H14D H 0.5549 0.1854 0.1101 0.074 Uiso 1 1 calc R . .
C144 C 0.5637(3) 0.0425(2) 0.07191(13) 0.0460(9) Uani 1 1 d . . .
H14E H 0.4860 0.0400 0.0587 0.069 Uiso 1 1 calc R . .
H14F H 0.5714 0.0379 0.1050 0.069 Uiso 1 1 calc R . .
H14G H 0.6030 -0.0018 0.0600 0.069 Uiso 1 1 calc R . .
C145 C 0.6033(3) 0.1286(2) 0.00910(12) 0.0438(8) Uani 1 1 d . . .
H14H H 0.6069 0.1859 0.0006 0.053 Uiso 1 1 calc R . .
H14I H 0.5322 0.1067 -0.0059 0.053 Uiso 1 1 calc R . .
C146 C 0.6979(3) 0.0819(2) -0.00726(11) 0.0432(8) Uani 1 1 d . . .
H14J H 0.6938 0.0245 0.0009 0.052 Uiso 1 1 calc R . .
H14K H 0.6907 0.0858 -0.0407 0.052 Uiso 1 1 calc R . .
C147 C 0.8301(3) 0.1925(2) -0.00981(11) 0.0388(7) Uani 1 1 d . . .
H14L H 0.8361 0.1801 -0.0414 0.058 Uiso 1 1 calc R . .
H14M H 0.8988 0.2162 0.0053 0.058 Uiso 1 1 calc R . .
H14N H 0.7700 0.2305 -0.0090 0.058 Uiso 1 1 calc R . .
C148 C 0.8968(3) 0.0572(2) 0.00822(13) 0.0492(9) Uani 1 1 d . . .
H14O H 0.8992 0.0506 -0.0242 0.074 Uiso 1 1 calc R . .
H14P H 0.8816 0.0053 0.0213 0.074 Uiso 1 1 calc R . .
H14Q H 0.9675 0.0776 0.0235 0.074 Uiso 1 1 calc R . .
C149 C 0.9869(4) 0.0798(3) 0.25158(16) 0.0773(15) Uani 1 1 d . . .
H14R H 0.9999 0.0442 0.2781 0.116 Uiso 1 1 calc R . .
H14S H 1.0489 0.1166 0.2523 0.116 Uiso 1 1 calc R . .
H14T H 0.9790 0.0475 0.2238 0.116 Uiso 1 1 calc R . .
C150 C 0.7914(4) 0.0682(2) 0.25553(13) 0.0613(12) Uani 1 1 d . . .
H15A H 0.8124 0.0321 0.2814 0.092 Uiso 1 1 calc R . .
H15B H 0.7764 0.0366 0.2275 0.092 Uiso 1 1 calc R . .
H15C H 0.7256 0.0982 0.2597 0.092 Uiso 1 1 calc R . .
C151 C 0.8964(3) 0.1810(2) 0.29248(11) 0.0455(8) Uani 1 1 d . . .
H15D H 0.9678 0.2090 0.2955 0.055 Uiso 1 1 calc R . .
H15E H 0.8958 0.1486 0.3202 0.055 Uiso 1 1 calc R . .
C152 C 0.8047(3) 0.2431(2) 0.28851(11) 0.0417(8) Uani 1 1 d . . .
H15F H 0.7340 0.2156 0.2890 0.050 Uiso 1 1 calc R . .
H15G H 0.8179 0.2800 0.3148 0.050 Uiso 1 1 calc R . .
C153 C 0.6842(3) 0.3242(2) 0.23220(13) 0.0504(9) Uani 1 1 d . . .
H15H H 0.6667 0.3583 0.2568 0.076 Uiso 1 1 calc R . .
H15I H 0.6317 0.2798 0.2271 0.076 Uiso 1 1 calc R . .
H15J H 0.6800 0.3561 0.2044 0.076 Uiso 1 1 calc R . .
C154 C 0.8800(4) 0.3597(2) 0.25174(13) 0.0520(10) Uani 1 1 d . . .
H15K H 0.8625 0.3954 0.2757 0.078 Uiso 1 1 calc R . .
H15L H 0.8759 0.3899 0.2233 0.078 Uiso 1 1 calc R . .
H15M H 0.9542 0.3383 0.2605 0.078 Uiso 1 1 calc R . .
C1S C 0.3279(3) 0.7121(3) 0.12409(15) 0.0576(10) Uani 1 1 d . . .
C2S C 0.3819(4) 0.7872(3) 0.12509(17) 0.0662(12) Uani 1 1 d . . .
H2SA H 0.3500 0.8323 0.1374 0.079 Uiso 1 1 calc R . .
C3S C 0.4802(4) 0.7975(3) 0.10866(16) 0.0681(13) Uani 1 1 d . . .
H3SA H 0.5152 0.8484 0.1107 0.082 Uiso 1 1 calc R . .
C4S C 0.5275(4) 0.7322(3) 0.08904(14) 0.0624(11) Uani 1 1 d . . .
H4SA H 0.5934 0.7393 0.0771 0.075 Uiso 1 1 calc R . .
C5S C 0.4773(3) 0.6571(3) 0.08725(13) 0.0547(10) Uani 1 1 d . . .
H5SA H 0.5095 0.6125 0.0747 0.066 Uiso 1 1 calc R . .
C6S C 0.3776(3) 0.6482(2) 0.10443(13) 0.0536(10) Uani 1 1 d . . .
H6SA H 0.3431 0.5971 0.1026 0.064 Uiso 1 1 calc R . .
C7S C 0.2233(4) 0.6998(3) 0.14340(19) 0.0805(15) Uani 1 1 d . . .
H7SA H 0.2007 0.6435 0.1397 0.121 Uiso 1 1 calc R . .
H7SB H 0.1656 0.7343 0.1273 0.121 Uiso 1 1 calc R . .
H7SC H 0.2359 0.7137 0.1757 0.121 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O104 Co1 O106 87.21(7) . . ?
O104 Co1 O101 97.02(7) . . ?
O106 Co1 O101 101.37(8) . . ?
O104 Co1 N3 91.64(8) . . ?
O106 Co1 N3 91.91(8) . . ?
O101 Co1 N3 164.44(8) . . ?
O104 Co1 N1 89.63(8) . . ?
O106 Co1 N1 172.77(9) . . ?
O101 Co1 N1 85.47(9) . . ?
N3 Co1 N1 81.68(9) . . ?
O104 Co1 O3 174.22(8) . . ?
O106 Co1 O3 88.23(8) . . ?
O101 Co1 O3 87.36(8) . . ?
N3 Co1 O3 84.96(9) . . ?
N1 Co1 O3 94.49(9) . . ?
O104 Co1 Co2 76.33(5) . . ?
O106 Co1 Co2 71.04(5) . . ?
O101 Co1 Co2 36.22(5) . . ?
N3 Co1 Co2 159.33(6) . . ?
N1 Co1 Co2 114.48(7) . . ?
O3 Co1 Co2 105.50(7) . . ?
O101 Co2 O105 112.50(11) . . ?
O101 Co2 O103 97.89(8) . . ?
O105 Co2 O103 90.28(9) . . ?
O101 Co2 N4 125.55(11) . . ?
O105 Co2 N4 121.75(10) . . ?
O103 Co2 N4 86.60(8) . . ?
O101 Co2 N5 93.37(9) . . ?
O105 Co2 N5 91.49(9) . . ?
O103 Co2 N5 166.95(9) . . ?
N4 Co2 N5 81.48(9) . . ?
O101 Co2 Co1 39.64(8) . . ?
O105 Co2 Co1 80.35(6) . . ?
O103 Co2 Co1 75.26(5) . . ?
N4 Co2 Co1 151.84(7) . . ?
N5 Co2 Co1 117.78(7) . . ?
O1 S1 O2 114.67(19) . . ?
O1 S1 O3 115.42(19) . . ?
O2 S1 O3 113.91(15) . . ?
O1 S1 C1 103.61(19) . . ?
O2 S1 C1 104.27(19) . . ?
O3 S1 C1 102.85(16) . . ?
S1 O3 Co1 146.67(15) . . ?
Co2 O101 Co1 104.14(11) . . ?
C112 O102 C106 105.5(2) . . ?
C115 O103 Co2 130.98(18) . . ?
C115 O104 Co1 129.69(17) . . ?
C116 O105 Co2 126.52(18) . . ?
C116 O106 Co1 133.71(17) . . ?
C145 N1 C143 109.6(3) . . ?
C145 N1 C144 110.3(3) . . ?
C143 N1 C144 107.3(3) . . ?
C145 N1 Co1 105.22(18) . . ?
C143 N1 Co1 110.06(19) . . ?
C144 N1 Co1 114.3(2) . . ?
C148 N3 C147 107.0(2) . . ?
C148 N3 C146 109.0(3) . . ?
C147 N3 C146 109.5(2) . . ?
C148 N3 Co1 113.7(2) . . ?
C147 N3 Co1 112.37(18) . . ?
C146 N3 Co1 105.30(18) . . ?
C153 N4 C152 109.0(3) . . ?
C153 N4 C154 109.3(3) . . ?
C152 N4 C154 110.2(3) . . ?
C153 N4 Co2 111.0(2) . . ?
C152 N4 Co2 109.75(18) . . ?
C154 N4 Co2 107.55(19) . . ?
C151 N5 C149 111.1(3) . . ?
C151 N5 C150 108.4(3) . . ?
C149 N5 C150 108.5(3) . . ?
C151 N5 Co2 102.79(19) . . ?
C149 N5 Co2 114.1(2) . . ?
C150 N5 Co2 111.8(2) . . ?
F1 C1 F2 106.8(4) . . ?
F1 C1 F3 108.3(3) . . ?
F2 C1 F3 105.7(4) . . ?
F1 C1 S1 112.3(3) . . ?
F2 C1 S1 111.7(3) . . ?
F3 C1 S1 111.7(3) . . ?
C106 C101 C102 114.7(2) . . ?
C106 C101 C113 120.7(2) . . ?
C102 C101 C113 124.5(2) . . ?
C101 C102 C103 121.9(3) . . ?
C104 C103 C102 121.5(3) . . ?
C103 C104 C105 118.0(3) . . ?
C106 C105 C104 118.9(3) . . ?
C106 C105 C111 105.5(2) . . ?
C104 C105 C111 135.7(3) . . ?
O102 C106 C101 123.6(2) . . ?
O102 C106 C105 111.7(2) . . ?
C101 C106 C105 124.7(3) . . ?
C108 C107 C112 113.8(3) . . ?
C108 C107 C114 124.7(3) . . ?
C112 C107 C114 121.5(2) . . ?
C107 C108 C109 122.6(3) . . ?
C110 C109 C108 121.8(3) . . ?
C109 C110 C111 118.2(3) . . ?
C110 C111 C112 118.5(3) . . ?
C110 C111 C105 135.5(3) . . ?
C112 C111 C105 105.8(2) . . ?
O102 C112 C107 123.6(2) . . ?
O102 C112 C111 111.3(2) . . ?
C107 C112 C111 125.0(3) . . ?
C101 C113 C123 105.3(2) . . ?
C101 C113 C117 114.8(2) . . ?
C123 C113 C117 112.3(2) . . ?
C101 C113 C115 110.5(2) . . ?
C123 C113 C115 114.9(2) . . ?
C117 C113 C115 99.3(2) . . ?
C129 C114 C107 109.0(2) . . ?
C129 C114 C135 109.6(2) . . ?
C107 C114 C135 111.3(2) . . ?
C129 C114 C116 108.1(2) . . ?
C107 C114 C116 109.0(2) . . ?
C135 C114 C116 109.6(2) . . ?
O103 C115 O104 126.9(2) . . ?
O103 C115 C113 117.6(2) . . ?
O104 C115 C113 115.2(2) . . ?
O106 C116 O105 126.2(2) . . ?
O106 C116 C114 117.9(2) . . ?
O105 C116 C114 115.9(2) . . ?
C122 C117 C118 117.7(3) . . ?
C122 C117 C113 123.3(3) . . ?
C118 C117 C113 118.2(3) . . ?
C119 C118 C117 120.7(3) . . ?
C120 C119 C118 120.5(3) . . ?
C121 C120 C119 119.8(3) . . ?
C120 C121 C122 120.4(3) . . ?
C117 C122 C121 120.9(3) . . ?
C128 C123 C124 117.6(3) . . ?
C128 C123 C113 122.8(2) . . ?
C124 C123 C113 119.3(3) . . ?
C125 C124 C123 121.4(3) . . ?
C126 C125 C124 120.0(3) . . ?
C125 C126 C127 119.9(3) . . ?
C126 C127 C128 120.5(3) . . ?
C127 C128 C123 120.6(3) . . ?
C130 C129 C134 117.8(3) . . ?
C130 C129 C114 121.3(3) . . ?
C134 C129 C114 120.7(3) . . ?
C129 C130 C131 120.7(3) . . ?
C132 C131 C130 120.2(4) . . ?
C133 C132 C131 119.8(3) . . ?
C132 C133 C134 120.3(4) . . ?
C133 C134 C129 121.1(4) . . ?
C136 C135 C140 117.3(3) . . ?
C136 C135 C114 122.9(3) . . ?
C140 C135 C114 119.7(3) . . ?
C135 C136 C137 120.8(3) . . ?
C138 C137 C136 121.2(3) . . ?
C137 C138 C139 118.5(3) . . ?
C140 C139 C138 121.0(3) . . ?
C139 C140 C135 121.1(3) . . ?
N1 C145 C146 110.4(3) . . ?
N3 C146 C145 110.3(3) . . ?
N5 C151 C152 112.0(3) . . ?
N4 C152 C151 110.9(3) . . ?
C6S C1S C2S 116.2(4) . . ?
C6S C1S C7S 121.0(4) . . ?
C2S C1S C7S 122.8(4) . . ?
C3S C2S C1S 122.4(5) . . ?
C2S C3S C4S 119.8(4) . . ?
C5S C4S C3S 119.8(4) . . ?
C4S C5S C6S 119.2(4) . . ?
C1S C6S C5S 122.5(4) . . ?
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 O104 2.0857(19) . ?
Co1 O106 2.1220(19) . ?
Co1 O101 2.146(3) . ?
Co1 N3 2.214(2) . ?
Co1 N1 2.227(2) . ?
Co1 O3 2.257(2) . ?
Co1 Co2 3.2617(5) . ?
Co2 O101 1.9876(19) . ?
Co2 O105 1.988(2) . ?
Co2 O103 2.0910(19) . ?
Co2 N4 2.116(2) . ?
Co2 N5 2.277(3) . ?
S1 O1 1.427(3) . ?
S1 O2 1.429(3) . ?
S1 O3 1.441(2) . ?
S1 C1 1.811(4) . ?
F1 C1 1.309(5) . ?
F2 C1 1.327(5) . ?
F3 C1 1.328(4) . ?
O102 C112 1.384(3) . ?
O102 C106 1.389(3) . ?
O103 C115 1.250(3) . ?
O104 C115 1.251(3) . ?
O105 C116 1.260(3) . ?
O106 C116 1.252(3) . ?
N1 C145 1.471(4) . ?
N1 C143 1.479(4) . ?
N1 C144 1.479(4) . ?
N3 C148 1.480(4) . ?
N3 C147 1.480(4) . ?
N3 C146 1.485(4) . ?
N4 C153 1.481(4) . ?
N4 C152 1.483(4) . ?
N4 C154 1.485(4) . ?
N5 C151 1.457(4) . ?
N5 C149 1.461(5) . ?
N5 C150 1.495(5) . ?
C101 C106 1.391(4) . ?
C101 C102 1.391(4) . ?
C101 C113 1.538(4) . ?
C102 C103 1.403(4) . ?
C103 C104 1.383(4) . ?
C104 C105 1.394(4) . ?
C105 C106 1.393(4) . ?
C105 C111 1.454(4) . ?
C107 C108 1.387(4) . ?
C107 C112 1.397(4) . ?
C107 C114 1.540(4) . ?
C108 C109 1.401(4) . ?
C109 C110 1.368(4) . ?
C110 C111 1.395(4) . ?
C111 C112 1.399(4) . ?
C113 C123 1.539(4) . ?
C113 C117 1.541(4) . ?
C113 C115 1.579(4) . ?
C114 C129 1.539(4) . ?
C114 C135 1.550(4) . ?
C114 C116 1.572(4) . ?
C117 C122 1.389(4) . ?
C117 C118 1.404(4) . ?
C118 C119 1.393(5) . ?
C119 C120 1.374(5) . ?
C120 C121 1.371(5) . ?
C121 C122 1.400(4) . ?
C123 C128 1.395(4) . ?
C123 C124 1.404(4) . ?
C124 C125 1.386(4) . ?
C125 C126 1.375(5) . ?
C126 C127 1.381(5) . ?
C127 C128 1.394(4) . ?
C129 C130 1.384(5) . ?
C129 C134 1.396(4) . ?
C130 C131 1.391(5) . ?
C131 C132 1.383(6) . ?
C132 C133 1.359(6) . ?
C133 C134 1.388(5) . ?
C135 C136 1.388(4) . ?
C135 C140 1.405(4) . ?
C136 C137 1.399(5) . ?
C137 C138 1.366(5) . ?
C138 C139 1.386(5) . ?
C139 C140 1.377(5) . ?
C145 C146 1.516(5) . ?
C151 C152 1.494(5) . ?
C1S C6S 1.375(6) . ?
C1S C2S 1.388(6) . ?
C1S C7S 1.483(6) . ?
C2S C3S 1.365(7) . ?
C3S C4S 1.378(7) . ?
C4S C5S 1.365(6) . ?
C5S C6S 1.390(6) . ?
