#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:40:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179256 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317648.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_4317648
loop_
_publ_author_name
'Berthold Kersting'
'Gunther Steinfeld'
_publ_contact_author_address
; Institut fuer Anorganische und Analytische Chemie
   Universität Freiburg, Albertstr. 21
   79104 Freiburg
   Germany
;
_publ_contact_author_email       kerstber@sun2.ruf.uni-freiburg.de
_publ_contact_author_fax         '+49/(0)761/203 5987'
_publ_contact_author_name        'Dr Berthold Kersting'
_publ_contact_author_phone       '+49/(0)761/203 6129'
_publ_section_title
;
 Carboxylate and Alkyl Carbonate Coordination at the Hydrophobic Binding
 Site of Redox-Active Dicobalt Amine Thiophenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1140
_journal_page_last               1150
_journal_paper_doi               10.1021/ic011004n
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source
;
  Crystals were taken from the reaction mixture (MeOH)
;
_chemical_formula_sum            'C66 H90 B Co2 N7 O2 S2'
_chemical_formula_weight         1206.24
_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
_cell_angle_alpha                108.38(3)
_cell_angle_beta                 92.24(3)
_cell_angle_gamma                107.38(3)
_cell_formula_units_Z            2
_cell_length_a                   13.319(3)
_cell_length_b                   15.628(3)
_cell_length_c                   16.997(3)
_cell_measurement_temperature    210(2)
_cell_volume                     3169.3(14)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'BRUKER CCD'
_diffrn_measurement_method       'Multirun in Smart'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28252
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.826
_refine_ls_goodness_of_fit_obs   0.939
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         14915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_restrained_S_obs      0.939
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1138
_refine_ls_wR_factor_obs         0.0868
_reflns_number_observed          7050
_reflns_number_total             14915
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011004n_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3169.3(11)
_cod_database_code               4317648
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.62201(4) 0.43648(3) 0.25880(3) 0.02932(12) Uani 1 d . .
Co2 Co 0.68049(4) 0.63984(3) 0.20595(3) 0.02675(12) Uani 1 d . .
S1 S 0.55039(6) 0.47208(6) 0.13726(5) 0.0286(2) Uani 1 d . .
S2 S 0.78811(7) 0.54945(6) 0.24196(5) 0.0306(2) Uani 1 d . .
N1 N 0.4551(2) 0.3262(2) 0.2523(2) 0.0317(7) Uani 1 d . .
N2 N 0.6489(2) 0.3024(2) 0.1918(2) 0.0428(8) Uani 1 d . .
N3 N 0.7124(2) 0.4218(2) 0.3677(2) 0.0410(8) Uani 1 d . .
N4 N 0.8163(2) 0.7795(2) 0.2712(2) 0.0296(6) Uani 1 d . .
N5 N 0.7516(2) 0.6602(2) 0.0961(2) 0.0298(6) Uani 1 d . .
N6 N 0.5615(2) 0.6990(2) 0.1534(2) 0.0297(6) Uani 1 d . .
C1 C 0.4313(2) 0.4888(2) 0.1704(2) 0.0268(7) Uani 1 d . .
C2 C 0.4030(2) 0.5667(2) 0.1664(2) 0.0270(7) Uani 1 d . .
C3 C 0.3155(3) 0.5838(2) 0.2014(2) 0.0309(8) Uani 1 d . .
H3 H 0.2993(3) 0.6372(2) 0.1997(2) 0.037 Uiso 1 calc R .
C4 C 0.2508(3) 0.5250(2) 0.2391(2) 0.0325(8) Uani 1 d . .
C5 C 0.2745(3) 0.4428(2) 0.2344(2) 0.0318(8) Uani 1 d . .
H5 H 0.2297(3) 0.3990(2) 0.2547(2) 0.038 Uiso 1 calc R .
C6 C 0.3620(3) 0.4228(2) 0.2009(2) 0.0305(8) Uani 1 d . .
C7 C 0.3761(3) 0.3275(2) 0.1881(2) 0.0335(8) Uani 1 d . .
H7A H 0.3077(3) 0.2821(2) 0.1873(2) 0.040 Uiso 1 calc R .
H7B H 0.3977(3) 0.3058(2) 0.1335(2) 0.040 Uiso 1 calc R .
C8 C 0.4090(3) 0.3380(3) 0.3302(2) 0.0440(10) Uani 1 d . .
H8A H 0.4048(3) 0.4013(3) 0.3520(2) 0.066 Uiso 1 calc R .
H8B H 0.4530(3) 0.3283(3) 0.3705(2) 0.066 Uiso 1 calc R .
H8C H 0.3389(3) 0.2922(3) 0.3193(2) 0.066 Uiso 1 calc R .
C9 C 0.4671(3) 0.2301(2) 0.2205(2) 0.0378(9) Uani 1 d . .
H9A H 0.3984(3) 0.1825(2) 0.1945(2) 0.045 Uiso 1 calc R .
H9B H 0.4931(3) 0.2152(2) 0.2669(2) 0.045 Uiso 1 calc R .
C10 C 0.5434(3) 0.2271(2) 0.1577(2) 0.0408(9) Uani 1 d . .
H10A H 0.5529(3) 0.1651(2) 0.1401(2) 0.049 Uiso 1 calc R .
H10B H 0.5131(3) 0.2351(2) 0.1087(2) 0.049 Uiso 1 calc R .
C11 C 0.7078(4) 0.3083(3) 0.1204(3) 0.076(2) Uani 1 d . .
H11A H 0.7756(4) 0.3578(3) 0.1406(3) 0.115 Uiso 1 calc R .
H11B H 0.6676(4) 0.3225(3) 0.0811(3) 0.115 Uiso 1 calc R .
H11C H 0.7184(4) 0.2483(3) 0.0934(3) 0.115 Uiso 1 calc R .
C12 C 0.7112(3) 0.2787(3) 0.2526(3) 0.0671(14) Uani 1 d . .
H12A H 0.6912(3) 0.2099(3) 0.2365(3) 0.080 Uiso 1 calc R .
H12B H 0.7863(3) 0.3030(3) 0.2488(3) 0.080 Uiso 1 calc R .
C13 C 0.6949(3) 0.3187(3) 0.3417(3) 0.0644(14) Uani 1 d . .
H13A H 0.6229(3) 0.2861(3) 0.3480(3) 0.077 Uiso 1 calc R .
H13B H 0.7435(3) 0.3072(3) 0.3779(3) 0.077 Uiso 1 calc R .
C14 C 0.6752(3) 0.4541(3) 0.4495(2) 0.0666(14) Uani 1 d . .
H14A H 0.5991(3) 0.4276(3) 0.4425(2) 0.100 Uiso 1 calc R .
H14B H 0.6961(3) 0.5225(3) 0.4702(2) 0.100 Uiso 1 calc R .
H14C H 0.7063(3) 0.4330(3) 0.4887(2) 0.100 Uiso 1 calc R .
C15 C 0.8292(3) 0.4708(2) 0.3798(2) 0.0368(9) Uani 1 d . .
H15A H 0.8557(3) 0.4455(2) 0.3281(2) 0.044 Uiso 1 calc R .
H15B H 0.8624(3) 0.4551(2) 0.4228(2) 0.044 Uiso 1 calc R .
C16 C 0.8637(3) 0.5771(2) 0.4042(2) 0.0312(8) Uani 1 d . .
C17 C 0.8548(3) 0.6197(2) 0.3438(2) 0.0302(8) Uani 1 d . .
C18 C 0.9040(3) 0.7182(2) 0.3658(2) 0.0301(8) Uani 1 d . .
C19 C 0.9512(3) 0.7728(2) 0.4474(2) 0.0380(9) Uani 1 d . .
H19 H 0.9818(3) 0.8384(2) 0.4609(2) 0.046 Uiso 1 calc R .
C20 C 0.9548(3) 0.7336(2) 0.5104(2) 0.0369(9) Uani 1 d . .
C21 C 0.9126(3) 0.6347(2) 0.4856(2) 0.0359(8) Uani 1 d . .
H21 H 0.9171(3) 0.6057(2) 0.5251(2) 0.043 Uiso 1 calc R .
C22 C 0.9141(3) 0.7634(2) 0.2992(2) 0.0328(8) Uani 1 d . .
H22A H 0.9710(3) 0.8243(2) 0.3203(2) 0.039 Uiso 1 calc R .
H22B H 0.9348(3) 0.7231(2) 0.2510(2) 0.039 Uiso 1 calc R .
C23 C 0.7937(3) 0.8496(2) 0.3443(2) 0.0412(9) Uani 1 d . .
H23A H 0.7783(3) 0.8225(2) 0.3877(2) 0.062 Uiso 1 calc R .
H23B H 0.7336(3) 0.8651(2) 0.3276(2) 0.062 Uiso 1 calc R .
H23C H 0.8546(3) 0.9064(2) 0.3650(2) 0.062 Uiso 1 calc R .
C24 C 0.8399(3) 0.8225(2) 0.2053(2) 0.0365(9) Uani 1 d . .
H24A H 0.9072(3) 0.8743(2) 0.2236(2) 0.044 Uiso 1 calc R .
H24B H 0.7850(3) 0.8490(2) 0.1963(2) 0.044 Uiso 1 calc R .
C25 C 0.8456(3) 0.7494(2) 0.1234(2) 0.0364(9) Uani 1 d . .
H25A H 0.8513(3) 0.7778(2) 0.0800(2) 0.044 Uiso 1 calc R .
H25B H 0.9094(3) 0.7330(2) 0.1298(2) 0.044 Uiso 1 calc R .
C26 C 0.7852(3) 0.5789(2) 0.0484(2) 0.0427(9) Uani 1 d . .
H26A H 0.8374(3) 0.5714(2) 0.0839(2) 0.064 Uiso 1 calc R .
H26B H 0.8152(3) 0.5908(2) 0.0010(2) 0.064 Uiso 1 calc R .
H26C H 0.7246(3) 0.5216(2) 0.0295(2) 0.064 Uiso 1 calc R .
C27 C 0.6685(3) 0.6667(2) 0.0399(2) 0.0342(8) Uani 1 d . .
H27A H 0.6181(3) 0.6032(2) 0.0115(2) 0.041 Uiso 1 calc R .
H27B H 0.7014(3) 0.6902(2) -0.0024(2) 0.041 Uiso 1 calc R .
C28 C 0.6092(3) 0.7311(2) 0.0854(2) 0.0318(8) Uani 1 d . .
H28A H 0.6575(3) 0.7961(2) 0.1093(2) 0.038 Uiso 1 calc R .
H28B H 0.5534(3) 0.7300(2) 0.0462(2) 0.038 Uiso 1 calc R .
C29 C 0.5376(3) 0.7782(2) 0.2149(2) 0.0392(9) Uani 1 d . .
H29A H 0.6014(3) 0.8322(2) 0.2364(2) 0.059 Uiso 1 calc R .
H29B H 0.5101(3) 0.7585(2) 0.2600(2) 0.059 Uiso 1 calc R .
H29C H 0.4856(3) 0.7954(2) 0.1881(2) 0.059 Uiso 1 calc R .
C30 C 0.4586(2) 0.6225(2) 0.1134(2) 0.0310(8) Uani 1 d . .
H30A H 0.4709(2) 0.5778(2) 0.0634(2) 0.037 Uiso 1 calc R .
H30B H 0.4107(2) 0.6511(2) 0.0955(2) 0.037 Uiso 1 calc R .
C31 C 0.1562(3) 0.5463(3) 0.2788(2) 0.0395(9) Uani 1 d . .
C32A C 0.1070(6) 0.4808(5) 0.3270(4) 0.048(2) Uiso 0.561(5) d P 1
H32A H 0.1623(6) 0.4767(5) 0.3621(4) 0.071 Uiso 0.561(5) calc PR 1
H32B H 0.0681(6) 0.4183(5) 0.2881(4) 0.071 Uiso 0.561(5) calc PR 1
H32C H 0.0597(6) 0.5060(5) 0.3610(4) 0.071 Uiso 0.561(5) calc PR 1
C33A C 0.0789(6) 0.5512(6) 0.2189(5) 0.068(3) Uiso 0.561(5) d P 1
H33A H 0.0517(6) 0.4909(6) 0.1740(5) 0.102 Uiso 0.561(5) calc PR 1
H33B H 0.1125(6) 0.6002(6) 0.1966(5) 0.102 Uiso 0.561(5) calc PR 1
H33C H 0.0214(6) 0.5656(6) 0.2464(5) 0.102 Uiso 0.561(5) calc PR 1
C34A C 0.2011(6) 0.6491(5) 0.3499(5) 0.059(2) Uiso 0.561(5) d P 1
H34A H 0.2602(6) 0.6515(5) 0.3857(5) 0.089 Uiso 0.561(5) calc PR 1
H34B H 0.1461(6) 0.6605(5) 0.3825(5) 0.089 Uiso 0.561(5) calc PR 1
H34C H 0.2240(6) 0.6970(5) 0.3244(5) 0.089 Uiso 0.561(5) calc PR 1
C32B C 0.0515(7) 0.4608(7) 0.2216(6) 0.060(3) Uiso 0.439(5) d P 2
H32D H -0.0110(7) 0.4700(7) 0.2441(6) 0.091 Uiso 0.439(5) calc PR 2
H32E H 0.0560(7) 0.4007(7) 0.2217(6) 0.091 Uiso 0.439(5) calc PR 2
H32F H 0.0477(7) 0.4613(7) 0.1652(6) 0.091 Uiso 0.439(5) calc PR 2
C33B C 0.1394(8) 0.6354(7) 0.2749(6) 0.058(3) Uiso 0.439(5) d P 2
H33D H 0.2008(8) 0.6894(7) 0.3045(6) 0.088 Uiso 0.439(5) calc PR 2
H33E H 0.0780(8) 0.6428(7) 0.3003(6) 0.088 Uiso 0.439(5) calc PR 2
H33F H 0.1285(8) 0.6312(7) 0.2175(6) 0.088 Uiso 0.439(5) calc PR 2
C34B C 0.1584(8) 0.5429(7) 0.3651(6) 0.053(3) Uiso 0.439(5) d P 2
H34D H 0.2210(8) 0.5913(7) 0.4001(6) 0.080 Uiso 0.439(5) calc PR 2
H34E H 0.1594(8) 0.4813(7) 0.3639(6) 0.080 Uiso 0.439(5) calc PR 2
H34F H 0.0963(8) 0.5537(7) 0.3871(6) 0.080 Uiso 0.439(5) calc PR 2
C35 C 1.0045(4) 0.7948(3) 0.6007(2) 0.0541(11) Uani 1 d . .
C36A C 1.0311(7) 0.8969(5) 0.6178(5) 0.052(2) Uiso 0.548(5) d P 1
H36A H 0.9721(7) 0.9094(5) 0.5949(5) 0.078 Uiso 0.548(5) calc PR 1
H36B H 1.0923(7) 0.9187(5) 0.5923(5) 0.078 Uiso 0.548(5) calc PR 1
H36C H 1.0465(7) 0.9300(5) 0.6772(5) 0.078 Uiso 0.548(5) calc PR 1
C37A C 1.0821(7) 0.7608(6) 0.6295(5) 0.062(2) Uiso 0.548(5) d P 1
H37A H 1.1393(7) 0.7670(6) 0.5968(5) 0.093 Uiso 0.548(5) calc PR 1
H37B H 1.0498(7) 0.6950(6) 0.6236(5) 0.093 Uiso 0.548(5) calc PR 1
H37C H 1.1092(7) 0.7978(6) 0.6874(5) 0.093 Uiso 0.548(5) calc PR 1
C38A C 0.9012(6) 0.7690(5) 0.6551(5) 0.061(3) Uiso 0.548(5) d P 1
H38A H 0.8479(6) 0.7939(5) 0.6412(5) 0.091 Uiso 0.548(5) calc PR 1
H38B H 0.9266(6) 0.7975(5) 0.7142(5) 0.091 Uiso 0.548(5) calc PR 1
H38C H 0.8710(6) 0.7011(5) 0.6405(5) 0.091 Uiso 0.548(5) calc PR 1
C36B C 0.9748(8) 0.8824(7) 0.6336(6) 0.059(3) Uiso 0.452(5) d P 2
H36D H 0.9038(8) 0.8658(7) 0.6469(6) 0.088 Uiso 0.452(5) calc PR 2
H36E H 0.9783(8) 0.9124(7) 0.5920(6) 0.088 Uiso 0.452(5) calc PR 2
H36F H 1.0232(8) 0.9257(7) 0.6832(6) 0.088 Uiso 0.452(5) calc PR 2
C37B C 1.1416(7) 0.8460(6) 0.5958(5) 0.054(3) Uiso 0.452(5) d P 2
H37D H 1.1766(7) 0.8915(6) 0.6498(5) 0.082 Uiso 0.452(5) calc PR 2
H37E H 1.1486(7) 0.8775(6) 0.5552(5) 0.082 Uiso 0.452(5) calc PR 2
H37F H 1.1735(7) 0.7967(6) 0.5799(5) 0.082 Uiso 0.452(5) calc PR 2
C38B C 1.0158(8) 0.7492(6) 0.6617(6) 0.055(3) Uiso 0.452(5) d P 2
H38D H 0.9468(8) 0.7194(6) 0.6738(6) 0.082 Uiso 0.452(5) calc PR 2
H38E H 1.0588(8) 0.7964(6) 0.7124(6) 0.082 Uiso 0.452(5) calc PR 2
H38F H 1.0491(8) 0.7019(6) 0.6393(6) 0.082 Uiso 0.452(5) calc PR 2
O1 O 0.5746(2) 0.5326(2) 0.34473(13) 0.0346(6) Uani 1 d . .
O2 O 0.6143(2) 0.66636(15) 0.31184(13) 0.0315(5) Uani 1 d . .
C39 C 0.5753(3) 0.6163(3) 0.3559(2) 0.0323(8) Uani 1 d . .
C40 C 0.5228(4) 0.6609(3) 0.4268(3) 0.075(2) Uani 1 d . .
H40A H 0.5168(4) 0.7190(3) 0.4225(3) 0.113 Uiso 1 calc R .
H40B H 0.5648(4) 0.6746(3) 0.4792(3) 0.113 Uiso 1 calc R .
H40C H 0.4532(4) 0.6176(3) 0.4239(3) 0.113 Uiso 1 calc R .
B B 0.2604(3) 0.9418(3) 0.1674(2) 0.0304(9) Uani 1 d . .
C101 C 0.1964(3) 0.8315(2) 0.1059(2) 0.0292(8) Uani 1 d . .
C102 C 0.1075(3) 0.8063(2) 0.0469(2) 0.0383(9) Uani 1 d . .
H102 H 0.0826(3) 0.8544(2) 0.0421(2) 0.046 Uiso 1 calc R .
C103 C 0.0541(3) 0.7131(3) -0.0051(2) 0.0434(9) Uani 1 d . .
H103 H -0.0044(3) 0.7002(3) -0.0439(2) 0.052 Uiso 1 calc R .
C104 C 0.0878(3) 0.6398(3) 0.0008(2) 0.0428(9) Uani 1 d . .
H104 H 0.0517(3) 0.5771(3) -0.0332(2) 0.051 Uiso 1 calc R .
C105 C 0.1752(3) 0.6607(2) 0.0577(2) 0.0398(9) Uani 1 d . .
H105 H 0.1992(3) 0.6121(2) 0.0623(2) 0.048 Uiso 1 calc R .
C106 C 0.2277(3) 0.7547(2) 0.1083(2) 0.0362(8) Uani 1 d . .
H106 H 0.2871(3) 0.7672(2) 0.1460(2) 0.043 Uiso 1 calc R .
C201 C 0.2181(3) 1.0129(2) 0.1311(2) 0.0328(8) Uani 1 d . .
C202 C 0.2565(3) 1.0398(2) 0.0646(2) 0.0398(9) Uani 1 d . .
H202 H 0.3142(3) 1.0232(2) 0.0438(2) 0.048 Uiso 1 calc R .
C203 C 0.2125(3) 1.0904(3) 0.0280(2) 0.0496(10) Uani 1 d . .
H203 H 0.2411(3) 1.1070(3) -0.0163(2) 0.059 Uiso 1 calc R .
C204 C 0.1277(3) 1.1163(3) 0.0559(3) 0.0534(11) Uani 1 d . .
H204 H 0.0983(3) 1.1505(3) 0.0314(3) 0.064 Uiso 1 calc R .
C205 C 0.0865(3) 1.0904(3) 0.1216(3) 0.0598(12) Uani 1 d . .
H205 H 0.0281(3) 1.1065(3) 0.1413(3) 0.072 Uiso 1 calc R .
C206 C 0.1317(3) 1.0408(3) 0.1579(2) 0.0489(10) Uani 1 d . .
H206 H 0.1030(3) 1.0251(3) 0.2025(2) 0.059 Uiso 1 calc R .
C301 C 0.2399(3) 0.9583(2) 0.2652(2) 0.0310(8) Uani 1 d . .
C302 C 0.2001(3) 0.8854(3) 0.2978(2) 0.0392(9) Uani 1 d . .
H302 H 0.1772(3) 0.8226(3) 0.2612(2) 0.047 Uiso 1 calc R .
C303 C 0.1931(3) 0.9021(3) 0.3823(2) 0.0492(10) Uani 1 d . .
H303 H 0.1675(3) 0.8508(3) 0.4011(2) 0.059 Uiso 1 calc R .
C304 C 0.2236(3) 0.9935(3) 0.4382(2) 0.0507(11) Uani 1 d . .
H304 H 0.2190(3) 1.0049(3) 0.4948(2) 0.061 Uiso 1 calc R .
C305 C 0.2615(3) 1.0687(3) 0.4090(2) 0.0520(11) Uani 1 d . .
H305 H 0.2822(3) 1.1313(3) 0.4458(2) 0.062 Uiso 1 calc R .
C306 C 0.2682(3) 1.0500(3) 0.3244(2) 0.0444(10) Uani 1 d . .
H306 H 0.2930(3) 1.1017(3) 0.3061(2) 0.053 Uiso 1 calc R .
C401 C 0.3892(3) 0.9613(2) 0.1651(2) 0.0306(8) Uani 1 d . .
C402 C 0.4282(3) 0.9300(2) 0.0899(2) 0.0378(9) Uani 1 d . .
H402 H 0.3798(3) 0.8969(2) 0.0409(2) 0.045 Uiso 1 calc R .
C403 C 0.5356(3) 0.9458(3) 0.0847(3) 0.0440(10) Uani 1 d . .
H403 H 0.5574(3) 0.9241(3) 0.0329(3) 0.053 Uiso 1 calc R .
C404 C 0.6099(3) 0.9934(3) 0.1557(3) 0.0449(10) Uani 1 d . .
H404 H 0.6820(3) 1.0048(3) 0.1525(3) 0.054 Uiso 1 calc R .
C405 C 0.5755(3) 1.0236(2) 0.2312(2) 0.0413(9) Uani 1 d . .
H405 H 0.6246(3) 1.0554(2) 0.2800(2) 0.050 Uiso 1 calc R .
C406 C 0.4679(3) 1.0072(2) 0.2356(2) 0.0353(8) Uani 1 d . .
H406 H 0.4470(3) 1.0277(2) 0.2879(2) 0.042 Uiso 1 calc R .
N7 N 0.3831(5) 0.8389(4) 0.5399(4) 0.143(2) Uiso 1 d . .
C41 C 0.4126(5) 0.8609(5) 0.4868(4) 0.115(2) Uiso 1 d . .
C42 C 0.4494(5) 0.8870(4) 0.4139(4) 0.112(2) Uiso 1 d . .
H42A H 0.5238(5) 0.8950(4) 0.4148(4) 0.168 Uiso 1 calc R .
H42B H 0.4382(5) 0.9457(4) 0.4167(4) 0.168 Uiso 1 calc R .
H42C H 0.4101(5) 0.8374(4) 0.3631(4) 0.168 Uiso 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'
B B 0.0013 0.0007 '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
O1 Co1 N2 160.07(10) . . ?
O1 Co1 N3 87.24(10) . . ?
N2 Co1 N3 81.34(12) . . ?
O1 Co1 N1 86.42(10) . . ?
N2 Co1 N1 79.40(10) . . ?
N3 Co1 N1 99.21(10) . . ?
O1 Co1 S2 97.29(7) . . ?
N2 Co1 S2 98.89(8) . . ?
N3 Co1 S2 89.51(8) . . ?
N1 Co1 S2 170.70(7) . . ?
O1 Co1 S1 93.61(7) . . ?
N2 Co1 S1 100.32(9) . . ?
N3 Co1 S1 170.61(8) . . ?
N1 Co1 S1 90.17(8) . . ?
S2 Co1 S1 81.10(4) . . ?
O2 Co2 N5 160.35(9) . . ?
O2 Co2 N4 87.71(9) . . ?
N5 Co2 N4 80.68(10) . . ?
O2 Co2 N6 86.54(9) . . ?
N5 Co2 N6 79.87(10) . . ?
N4 Co2 N6 99.51(9) . . ?
O2 Co2 S2 97.56(7) . . ?
N5 Co2 S2 98.27(8) . . ?
N4 Co2 S2 90.16(7) . . ?
N6 Co2 S2 169.66(7) . . ?
O2 Co2 S1 94.65(7) . . ?
N5 Co2 S1 99.28(8) . . ?
N4 Co2 S1 171.00(7) . . ?
N6 Co2 S1 89.31(7) . . ?
S2 Co2 S1 80.92(4) . . ?
C1 S1 Co1 100.27(11) . . ?
C1 S1 Co2 100.61(11) . . ?
Co1 S1 Co2 85.87(4) . . ?
C17 S2 Co2 105.04(11) . . ?
C17 S2 Co1 106.14(11) . . ?
Co2 S2 Co1 88.37(4) . . ?
C8 N1 C9 109.8(3) . . ?
C8 N1 C7 107.3(3) . . ?
C9 N1 C7 106.0(3) . . ?
C8 N1 Co1 116.8(2) . . ?
C9 N1 Co1 106.4(2) . . ?
C7 N1 Co1 110.1(2) . . ?
C11 N2 C10 107.9(3) . . ?
C11 N2 C12 109.3(3) . . ?
C10 N2 C12 111.0(3) . . ?
C11 N2 Co1 112.4(2) . . ?
C10 N2 Co1 108.0(2) . . ?
C12 N2 Co1 108.2(2) . . ?
C13 N3 C14 109.7(3) . . ?
C13 N3 C15 107.2(3) . . ?
C14 N3 C15 107.6(3) . . ?
C13 N3 Co1 103.4(2) . . ?
C14 N3 Co1 114.9(2) . . ?
C15 N3 Co1 113.6(2) . . ?
C24 N4 C23 108.6(3) . . ?
C24 N4 C22 107.8(2) . . ?
C23 N4 C22 107.1(2) . . ?
C24 N4 Co2 104.2(2) . . ?
C23 N4 Co2 116.6(2) . . ?
C22 N4 Co2 112.4(2) . . ?
C26 N5 C27 107.5(3) . . ?
C26 N5 C25 109.2(3) . . ?
C27 N5 C25 111.0(3) . . ?
C26 N5 Co2 112.6(2) . . ?
C27 N5 Co2 107.0(2) . . ?
C25 N5 Co2 109.5(2) . . ?
C29 N6 C30 107.3(2) . . ?
C29 N6 C28 109.4(2) . . ?
C30 N6 C28 106.4(2) . . ?
C29 N6 Co2 115.6(2) . . ?
C30 N6 Co2 111.3(2) . . ?
C28 N6 Co2 106.4(2) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 S1 121.1(2) . . ?
C6 C1 S1 120.4(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C30 120.6(3) . . ?
C1 C2 C30 119.1(3) . . ?
C2 C3 C4 123.2(3) . . ?
C3 C4 C5 115.6(3) . . ?
C3 C4 C31 122.3(3) . . ?
C5 C4 C31 122.0(3) . . ?
C6 C5 C4 123.4(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 120.7(3) . . ?
C1 C6 C7 119.9(3) . . ?
N1 C7 C6 115.6(3) . . ?
N1 C9 C10 110.5(3) . . ?
N2 C10 C9 112.6(3) . . ?
C13 C12 N2 113.8(3) . . ?
N3 C13 C12 111.9(3) . . ?
N3 C15 C16 115.5(3) . . ?
C21 C16 C17 119.4(3) . . ?
C21 C16 C15 120.0(3) . . ?
C17 C16 C15 120.4(3) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 S2 121.1(2) . . ?
C16 C17 S2 120.5(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 C22 119.8(3) . . ?
C17 C18 C22 119.8(3) . . ?
C18 C19 C20 122.8(3) . . ?
C21 C20 C19 116.0(3) . . ?
C21 C20 C35 121.7(3) . . ?
C19 C20 C35 122.4(3) . . ?
C20 C21 C16 123.0(3) . . ?
N4 C22 C18 115.1(3) . . ?
N4 C24 C25 111.3(3) . . ?
N5 C25 C24 113.5(3) . . ?
N5 C27 C28 113.2(3) . . ?
N6 C28 C27 110.1(3) . . ?
N6 C30 C2 116.6(3) . . ?
C34B C31 C33B 111.9(6) . . ?
C33A C31 C32A 113.4(5) . . ?
C33A C31 C4 112.1(4) . . ?
C34B C31 C4 111.8(4) . . ?
C33B C31 C4 114.9(4) . . ?
C32A C31 C4 112.9(4) . . ?
C33A C31 C34A 107.2(5) . . ?
C32A C31 C34A 103.4(4) . . ?
C4 C31 C34A 107.1(4) . . ?
C34B C31 C32B 107.5(5) . . ?
C33B C31 C32B 104.5(5) . . ?
C4 C31 C32B 105.6(4) . . ?
C37A C35 C36A 118.5(6) . . ?
C38B C35 C36B 114.9(6) . . ?
C37A C35 C20 110.7(4) . . ?
C36A C35 C20 113.9(4) . . ?
C38B C35 C20 119.8(5) . . ?
C36B C35 C20 114.2(5) . . ?
C37A C35 C38A 105.3(5) . . ?
C36A C35 C38A 103.8(5) . . ?
C20 C35 C38A 102.7(4) . . ?
C38B C35 C37B 98.5(5) . . ?
C36B C35 C37B 100.3(6) . . ?
C20 C35 C37B 104.9(4) . . ?
C39 O1 Co1 135.1(2) . . ?
C39 O2 Co2 133.3(2) . . ?
O1 C39 O2 126.2(3) . . ?
O1 C39 C40 117.4(3) . . ?
O2 C39 C40 116.3(3) . . ?
C101 B C301 111.5(3) . . ?
C101 B C201 107.3(3) . . ?
C301 B C201 110.6(3) . . ?
C101 B C401 107.9(3) . . ?
C301 B C401 107.8(3) . . ?
C201 B C401 111.7(3) . . ?
C106 C101 C102 114.1(3) . . ?
C106 C101 B 122.2(3) . . ?
C102 C101 B 123.7(3) . . ?
C103 C102 C101 123.3(3) . . ?
C104 C103 C102 120.0(3) . . ?
C105 C104 C103 119.0(3) . . ?
C104 C105 C106 119.7(3) . . ?
C105 C106 C101 123.8(3) . . ?
C202 C201 C206 114.6(3) . . ?
C202 C201 B 122.9(3) . . ?
C206 C201 B 122.0(3) . . ?
C201 C202 C203 122.7(3) . . ?
C204 C203 C202 120.9(4) . . ?
C203 C204 C205 118.3(4) . . ?
C204 C205 C206 120.2(4) . . ?
C205 C206 C201 123.3(4) . . ?
C306 C301 C302 114.1(3) . . ?
C306 C301 B 121.0(3) . . ?
C302 C301 B 124.8(3) . . ?
C303 C302 C301 123.1(3) . . ?
C304 C303 C302 120.4(4) . . ?
C303 C304 C305 118.8(4) . . ?
C306 C305 C304 119.6(4) . . ?
C305 C306 C301 123.8(3) . . ?
C402 C401 C406 113.9(3) . . ?
C402 C401 B 121.2(3) . . ?
C406 C401 B 124.8(3) . . ?
C403 C402 C401 123.3(3) . . ?
C404 C403 C402 120.3(4) . . ?
C405 C404 C403 118.6(3) . . ?
C404 C405 C406 120.5(4) . . ?
C405 C406 C401 123.3(3) . . ?
N7 C41 C42 178.0(8) . . ?
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 O1 2.011(2) . ?
Co1 N2 2.188(3) . ?
Co1 N3 2.277(3) . ?
Co1 N1 2.345(3) . ?
Co1 S2 2.4755(13) . ?
Co1 S1 2.5248(11) . ?
Co2 O2 2.015(2) . ?
Co2 N5 2.195(3) . ?
Co2 N4 2.285(3) . ?
Co2 N6 2.335(3) . ?
Co2 S2 2.4720(11) . ?
Co2 S1 2.537(2) . ?
S1 C1 1.769(3) . ?
S2 C17 1.757(3) . ?
N1 C8 1.464(4) . ?
N1 C9 1.487(4) . ?
N1 C7 1.495(4) . ?
N2 C11 1.482(5) . ?
N2 C10 1.488(4) . ?
N2 C12 1.501(5) . ?
N3 C13 1.470(5) . ?
N3 C14 1.481(4) . ?
N3 C15 1.488(4) . ?
N4 C24 1.478(4) . ?
N4 C23 1.484(4) . ?
N4 C22 1.487(4) . ?
N5 C26 1.479(4) . ?
N5 C27 1.482(4) . ?
N5 C25 1.493(4) . ?
N6 C29 1.474(4) . ?
N6 C30 1.486(4) . ?
N6 C28 1.490(4) . ?
C1 C2 1.397(4) . ?
C1 C6 1.411(4) . ?
C2 C3 1.387(4) . ?
C2 C30 1.511(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.392(4) . ?
C4 C31 1.526(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.504(4) . ?
C9 C10 1.501(5) . ?
C12 C13 1.497(6) . ?
C15 C16 1.496(4) . ?
C16 C21 1.394(5) . ?
C16 C17 1.407(4) . ?
C17 C18 1.398(4) . ?
C18 C19 1.382(4) . ?
C18 C22 1.503(4) . ?
C19 C20 1.398(4) . ?
C20 C21 1.390(5) . ?
C20 C35 1.525(5) . ?
C24 C25 1.518(4) . ?
C27 C28 1.506(4) . ?
C31 C33A 1.455(8) . ?
C31 C34B 1.484(9) . ?
C31 C33B 1.495(9) . ?
C31 C32A 1.523(7) . ?
C31 C34A 1.595(8) . ?
C31 C32B 1.623(10) . ?
C35 C37A 1.428(8) . ?
C35 C36A 1.456(8) . ?
C35 C38B 1.457(9) . ?
C35 C36B 1.483(10) . ?
C35 C38A 1.707(8) . ?
C35 C37B 1.778(9) . ?
O1 C39 1.258(4) . ?
O2 C39 1.264(4) . ?
C39 C40 1.502(5) . ?
B C101 1.645(5) . ?
B C301 1.646(5) . ?
B C201 1.647(5) . ?
B C401 1.655(5) . ?
C101 C106 1.394(4) . ?
C101 C102 1.394(4) . ?
C102 C103 1.388(5) . ?
C103 C104 1.379(5) . ?
C104 C105 1.372(5) . ?
C105 C106 1.390(5) . ?
C201 C202 1.391(4) . ?
C201 C206 1.392(5) . ?
C202 C203 1.383(5) . ?
C203 C204 1.363(5) . ?
C204 C205 1.382(5) . ?
C205 C206 1.377(5) . ?
C301 C306 1.396(5) . ?
C301 C302 1.396(4) . ?
C302 C303 1.389(4) . ?
C303 C304 1.371(5) . ?
C304 C305 1.383(5) . ?
C305 C306 1.385(5) . ?
C401 C402 1.397(4) . ?
C401 C406 1.399(4) . ?
C402 C403 1.388(5) . ?
C403 C404 1.375(5) . ?
C404 C405 1.368(5) . ?
C405 C406 1.388(4) . ?
N7 C41 1.110(7) . ?
C41 C42 1.479(7) . ?
