#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:26:08 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/89/7038963.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_7038963
loop_
_publ_author_name
'Yang, En-Cui'
'Liu, Zhong-Yi'
'Zhang, Lei'
'Yang, Na'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Magnetism behaviours dominated by the interplay of magnetic anisotropy
 and exchange coupling in local Co discs.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8134
_journal_page_last               8141
_journal_paper_doi               10.1039/c6dt00010j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '0.5(C52 H56 Co14 N20 O48 S4)'
_chemical_formula_sum            'C26 H28 Co7 N10 O24 S2'
_chemical_formula_weight         1341.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-17 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.124(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4315(14)
_cell_length_b                   13.956(3)
_cell_length_c                   20.444(4)
_cell_measurement_reflns_used    496
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.6580
_cell_measurement_theta_min      6.0500
_cell_volume                     2093.5(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -23.00   32.00   1.0000    1.5100
omega____ theta____ kappa____ phi______ frames
    -      -40.1801   38.0000    0.0000 55

  2 omega  -44.00   33.00   1.0000    1.5100
omega____ theta____ kappa____ phi______ frames
    -      -40.1801   38.0000  -60.0000 77

  3 omega  -12.00   34.00   1.0000    1.5100
omega____ theta____ kappa____ phi______ frames
    -      -40.1801   57.0000 -180.0000 46

  4 omega  -60.00  -13.00   1.0000    1.5100
omega____ theta____ kappa____ phi______ frames
    -      -40.1801   57.0000 -180.0000 47

  5 omega   33.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000  -60.0000 60

  6 omega   56.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -15.0000 -150.0000 101

  7 omega   90.00  159.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064   45.0000 -150.0000 69

  8 omega   45.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000 -120.0000 37

  9 omega   31.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000    0.0000 56

 10 omega   64.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000   90.0000 33

 11 omega   32.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000   60.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1194437000
_diffrn_orient_matrix_UB_12      0.0693483000
_diffrn_orient_matrix_UB_13      0.0471387000
_diffrn_orient_matrix_UB_21      0.1653594000
_diffrn_orient_matrix_UB_22      -0.0244616000
_diffrn_orient_matrix_UB_23      -0.0339137000
_diffrn_orient_matrix_UB_31      -0.0508092000
_diffrn_orient_matrix_UB_32      0.0822555000
_diffrn_orient_matrix_UB_33      -0.0494229000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.1985
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3444
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.062
_diffrn_reflns_theta_max         67.062
_diffrn_reflns_theta_min         3.851
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.564
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.3093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1390
_reflns_number_total             3444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00010j2.cif
_cod_data_source_block           a150427a_twin1_hklf5
_cod_depositor_comments
'Adding full bibliography for 7038962--7038963.cif.'
_cod_original_cell_volume        2093.6(7)
_cod_database_code               7038963
_chemical_oxdiff_formula         'C H O N Zn'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.512(5) 0.488(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 N6-C6
 1.35 with sigma of 0.01
 N7-C4
 2.3 with sigma of 0.01
 C8-C5
 2.13 with sigma of 0.01
 C8-C4
 2.17 with sigma of 0.01
 N9-N7
 2.33 with sigma of 0.01
 N9-C5
 2.22 with sigma of 0.01
 N7-C5
 1.39 with sigma of 0.01
 C8-N7
 1.37 with sigma of 0.01
 N9-C8
 1.4 with sigma of 0.01
 N9-C4
 1.35 with sigma of 0.01
 C5-C4 = N3-C4 = N3-C2 = N1-C2 = N1-C6 = C6-C5
 1.39 with sigma of 0.01
 N1-N6 \\sim N6-C5
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
N1 \\sim N3 \\sim N6 \\sim N7 \\sim N9 \\sim C2 \\sim C4 \\sim C5 \\sim C6
\\sim C8: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.002
C14 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: N6(0.5) H6A(0.5) H6B(0.5) N1(0.5) C2(0.5) H2(0.5) N3(0.5) C4(0.5)
 C5(0.5) N7(0.5) C8(0.5) H8(0.5) N9(0.5) C6(0.5)
6.a Riding coordinates:
 O7W(H7WA,H7WB)
6.b Ternary CH refined with riding coordinates:
 O5(H5), O6(H6)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C2(H2), C8(H8)
6.d Fitted pentagon refined as free rotating group:
 C4(C5,N7,C8,N9)
6.e X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.0167(13) Uani 1 4 d S T P . .
Co2 Co 0.5000 0.7242(3) 0.5000 0.0255(11) Uani 1 2 d S T P . .
Co3 Co 0.5214(4) 0.38571(19) 0.36960(11) 0.0209(8) Uani 1 1 d . . . . .
O1 O 0.8673(19) 0.3240(8) 0.0515(5) 0.037(3) Uani 1 1 d . . . . .
S1 S 0.9051(9) 0.5000 0.3394(3) 0.0265(15) Uani 1 2 d S T P . .
O3 O 0.717(2) 0.5000 0.3557(7) 0.024(4) Uani 1 2 d S T P . .
O2 O 0.8658(18) 0.2459(8) 0.1465(6) 0.032(3) Uani 1 1 d . . . . .
O4 O 0.9998(17) 0.4133(10) 0.3596(6) 0.047(4) Uani 1 1 d . . . . .
O5 O 0.3576(16) 0.6158(7) 0.5325(5) 0.023(3) Uani 1 1 d . . . . .
H5 H 0.2242 0.6167 0.5220 0.028 Uiso 1 1 calc R . . . .
O6 O 0.382(2) 0.5000 0.3993(6) 0.018(4) Uani 1 2 d S T P . .
H6 H 0.2492 0.5000 0.3883 0.022 Uiso 1 2 calc RS T P . .
O7W O 0.6946(17) 0.7103(8) 0.5942(5) 0.026(3) Uani 1 1 d . . . . .
H7WA H 0.7859 0.6832 0.5834 0.039 Uiso 1 1 d R . . . .
H7WB H 0.7229 0.7657 0.6085 0.039 Uiso 1 1 d R . . . .
C10 C 0.846(3) 0.4146(12) 0.1485(8) 0.027(2) Uani 1 1 d . U . . .
C11 C 0.858(3) 0.4162(12) 0.2183(8) 0.027(2) Uani 1 1 d . U . . .
H11 H 0.8575 0.3587 0.2413 0.033 Uiso 1 1 calc R . . A .
C12 C 0.871(4) 0.5000 0.2521(11) 0.027(2) Uani 1 2 d S TU P . .
C13 C 0.839(4) 0.5000 0.1153(11) 0.027(2) Uani 1 2 d S TU P . .
H13 H 0.8287 0.5000 0.0694 0.033 Uiso 1 2 calc RS T P . .
C14 C 0.859(3) 0.3187(13) 0.1135(8) 0.027(2) Uani 1 1 d . U . . .
N6 N 0.230(3) 0.4738(13) 0.0637(8) 0.026(3) Uani 0.5 1 d D U . A -1
H6A H 0.2265 0.5313 0.0485 0.031 Uiso 0.5 1 calc R . . A -1
H6B H 0.1989 0.4265 0.0375 0.031 Uiso 0.5 1 calc R . . A -1
N1 N 0.304(5) 0.3664(15) 0.1544(10) 0.025(2) Uani 0.5 1 d D U . A -1
C2 C 0.362(5) 0.352(2) 0.2210(11) 0.025(2) Uani 0.5 1 d D U . A -1
H2 H 0.3662 0.2893 0.2360 0.030 Uiso 0.5 1 calc R . . A -1
N3 N 0.414(5) 0.4219(17) 0.2675(12) 0.025(2) Uani 0.5 1 d D U . A -1
C4 C 0.397(3) 0.5126(13) 0.2408(8) 0.025(2) Uani 0.5 1 d D U . A -1
C5 C 0.337(3) 0.5312(12) 0.1726(7) 0.025(2) Uani 0.5 1 d DG U . A -1
N7 N 0.334(4) 0.6321(13) 0.1633(8) 0.025(2) Uani 0.5 1 d DG U . A -1
C8 C 0.392(5) 0.6757(12) 0.2258(11) 0.025(2) Uani 0.5 1 d DG U . A -1
H8 H 0.4026 0.7412 0.2339 0.030 Uiso 0.5 1 calc R . . A -1
N9 N 0.431(4) 0.6019(17) 0.2737(7) 0.025(2) Uani 0.5 1 d DG U . A -1
C6 C 0.285(4) 0.4579(12) 0.1286(9) 0.025(2) Uani 0.5 1 d D U . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Co1 O5 180.0(4) 6_565 2_656
O5 Co1 O5 100.9(6) 2_656 5_666
O5 Co1 O5 79.1(6) 6_565 5_666
O5 Co1 O5 79.1(6) 2_656 .
O5 Co1 O5 100.9(6) 6_565 .
O5 Co1 O5 180.0 5_666 .
O5 Co1 O6 99.1(4) 6_565 .
O5 Co1 O6 99.1(4) 5_666 5_666
O5 Co1 O6 80.9(4) 2_656 .
O5 Co1 O6 99.1(4) 2_656 5_666
O5 Co1 O6 80.9(4) 5_666 .
O5 Co1 O6 80.9(4) 6_565 5_666
O5 Co1 O6 80.9(4) . 5_666
O5 Co1 O6 99.1(4) . .
O6 Co1 O6 180.0 . 5_666
O1 Co2 O1 96.2(7) 3_455 4_655
O1 Co2 O7W 101.6(4) 4_655 .
O1 Co2 O7W 85.2(5) 4_655 2_656
O1 Co2 O7W 85.2(5) 3_455 .
O1 Co2 O7W 101.6(4) 3_455 2_656
O5 Co2 O1 168.9(4) . 4_655
O5 Co2 O1 91.1(5) . 3_455
O5 Co2 O1 168.9(4) 2_656 3_455
O5 Co2 O1 91.1(5) 2_656 4_655
O5 Co2 O5 82.9(6) . 2_656
O5 Co2 O7W 85.2(4) . 2_656
O5 Co2 O7W 87.3(4) . .
O5 Co2 O7W 87.3(4) 2_656 2_656
O5 Co2 O7W 85.2(4) 2_656 .
O7W Co2 O7W 170.0(6) 2_656 .
O3 Co3 O7W 165.9(4) . 5_666
O2 Co3 O3 109.2(5) 7_655 .
O2 Co3 O7W 81.7(4) 7_655 5_666
O2 Co3 N3 98.6(8) 7_655 .
O5 Co3 O3 86.4(5) 5_666 .
O5 Co3 O2 91.1(5) 5_666 7_655
O5 Co3 O7W 84.3(4) 5_666 5_666
O5 Co3 N3 166.7(8) 5_666 .
O6 Co3 O3 81.3(5) . .
O6 Co3 O2 167.8(5) . 7_655
O6 Co3 O5 83.3(5) . 5_666
O6 Co3 O7W 87.0(5) . 5_666
O6 Co3 N3 88.8(9) . .
N3 Co3 O3 81.8(10) . .
N3 Co3 O7W 106.0(10) . 5_666
C14 O1 Co2 124.2(12) . 3_544
O3 S1 C12 103.7(11) . .
O4 S1 O3 111.9(6) 6_565 .
O4 S1 O3 111.9(6) . .
O4 S1 O4 115.9(12) . 6_565
O4 S1 C12 106.2(7) 6_565 .
O4 S1 C12 106.2(7) . .
Co3 O3 Co3 92.5(6) 6_565 .
S1 O3 Co3 133.7(3) . .
S1 O3 Co3 133.7(3) . 6_565
C14 O2 Co3 129.5(11) . 7_655
Co1 O5 H5 118.9 . .
Co2 O5 Co1 99.0(5) . .
Co2 O5 Co3 99.0(5) . 5_666
Co2 O5 H5 118.9 . .
Co3 O5 Co1 97.8(5) 5_666 .
Co3 O5 H5 118.9 5_666 .
Co1 O6 H6 118.1 . .
Co3 O6 Co1 98.0(5) 6_565 .
Co3 O6 Co1 98.0(5) . .
Co3 O6 Co3 102.6(6) 6_565 .
Co3 O6 H6 118.1 6_565 .
Co3 O6 H6 118.1 . .
Co2 O7W Co3 86.5(4) . 5_666
Co2 O7W H7WA 104.7 . .
Co2 O7W H7WB 108.2 . .
Co3 O7W H7WA 117.3 5_666 .
Co3 O7W H7WB 124.9 5_666 .
H7WA O7W H7WB 109.8 . .
C11 C10 C14 119.1(15) . .
C13 C10 C11 118.6(17) . .
C13 C10 C14 122.1(15) . .
C10 C11 H11 119.5 . .
C12 C11 C10 121.0(17) . .
C12 C11 H11 119.5 . .
C11 C12 S1 120.3(11) 6_565 .
C11 C12 S1 120.3(11) . .
C11 C12 C11 119(2) 6_565 .
C10 C13 C10 121(2) 6_565 .
C10 C13 H13 119.4 . .
C10 C13 H13 119.4 6_565 .
O1 C14 C10 115.5(15) . .
O2 C14 O1 126.3(17) . .
O2 C14 C10 118.2(14) . .
H6A N6 H6B 120.0 . .
C6 N6 H6A 120.0 . .
C6 N6 H6B 120.0 . .
C2 N1 C6 120(2) . .
N1 C2 H2 116.8 . .
N3 C2 N1 126(3) . .
N3 C2 H2 116.8 . .
C2 N3 Co3 121.5(15) . .
C2 N3 C4 112(2) . .
C4 N3 Co3 126.3(17) . .
N3 C4 C5 123.6(15) . .
N3 C4 N9 128.4(15) . .
N9 C4 C5 108.0 . .
N7 C5 C4 108.0 . .
C6 C5 C4 121.1(13) . .
C6 C5 N7 130.8(14) . .
C5 N7 C8 108.0 . .
N7 C8 H8 126.0 . .
N7 C8 N9 108.0 . .
N9 C8 H8 126.0 . .
C4 N9 C8 108.0 . .
N6 C6 N1 121.8(11) . .
N6 C6 C5 122.1(11) . .
C5 C6 N1 116.0(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.097(11) 6_565
Co1 O5 2.097(11) 2_656
Co1 O5 2.097(11) .
Co1 O5 2.097(11) 5_666
Co1 O6 2.105(13) 5_666
Co1 O6 2.105(13) .
Co2 O1 2.086(12) 3_455
Co2 O1 2.086(12) 4_655
Co2 O5 2.018(11) 2_656
Co2 O5 2.018(11) .
Co2 O7W 2.227(11) .
Co2 O7W 2.227(11) 2_656
Co3 O3 2.209(12) .
Co3 O2 2.067(11) 7_655
Co3 O5 2.061(10) 5_666
Co3 O6 2.044(9) .
Co3 O7W 2.301(11) 5_666
Co3 N3 2.17(2) .
O1 Co2 2.086(12) 3_544
O1 C14 1.280(18) .
S1 O3 1.484(17) .
S1 O4 1.427(12) .
S1 O4 1.427(12) 6_565
S1 C12 1.76(2) .
O3 Co3 2.209(12) 6_565
O2 Co3 2.067(11) 7_655
O2 C14 1.217(19) .
O5 Co3 2.061(10) 5_666
O5 H5 0.9800 .
O6 Co3 2.044(9) 6_565
O6 H6 0.9800 .
O7W Co3 2.301(11) 5_666
O7W H7WA 0.8366 .
O7W H7WB 0.8405 .
C10 C11 1.42(2) .
C10 C13 1.368(18) .
C10 C14 1.53(2) .
C11 H11 0.9300 .
C11 C12 1.354(19) .
C12 C11 1.354(19) 6_565
C13 C10 1.368(18) 6_565
C13 H13 0.9300 .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N6 C6 1.343(13) .
N1 C2 1.376(13) .
N1 C6 1.380(13) .
C2 H2 0.9300 .
C2 N3 1.372(13) .
N3 C4 1.376(13) .
C4 C5 1.4200 .
C4 N9 1.4200 .
C5 N7 1.4200 .
C5 C6 1.375(13) .
N7 C8 1.4200 .
C8 H8 0.9300 .
C8 N9 1.4200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7W H7WA O4 0.84 2.26 2.889(17) 131.8 5_766
O7W H7WB N1 0.84 1.74 2.57(3) 166.8 3
O7W H7WB N7 0.84 1.92 2.73(14) 161.3 8_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Co2 O1 C14 O2 -27(3) 3_544 .
Co2 O1 C14 C10 150.4(12) 3_544 .
Co3 O2 C14 O1 24(3) 7_655 .
Co3 O2 C14 C10 -153.7(13) 7_655 .
Co3 N3 C4 C5 175.8(14) . .
Co3 N3 C4 N9 -5(4) . .
O3 S1 C12 C11 -90(2) . .
O3 S1 C12 C11 90(2) . 6_565
O4 S1 O3 Co3 -26.1(15) . .
O4 S1 O3 Co3 26.1(15) 6_565 6_565
O4 S1 O3 Co3 158.1(10) . 6_565
O4 S1 O3 Co3 -158.1(10) 6_565 .
O4 S1 C12 C11 152(2) 6_565 .
O4 S1 C12 C11 28(2) . .
O4 S1 C12 C11 -28(2) 6_565 6_565
O4 S1 C12 C11 -152(2) . 6_565
C10 C11 C12 S1 -174.5(16) . .
C10 C11 C12 C11 5(4) . 6_565
C11 C10 C13 C10 1(4) . 6_565
C11 C10 C14 O1 -172.7(17) . .
C11 C10 C14 O2 5(3) . .
C12 S1 O3 Co3 87.9(11) . .
C12 S1 O3 Co3 -87.9(11) . 6_565
C13 C10 C11 C12 -3(3) . .
C13 C10 C14 O1 2(3) . .
C13 C10 C14 O2 180(2) . .
C14 C10 C11 C12 172(2) . .
C14 C10 C13 C10 -173.2(15) . 6_565
N1 C2 N3 Co3 -175(3) . .
N1 C2 N3 C4 2(5) . .
C2 N1 C6 N6 180(3) . .
C2 N1 C6 C5 3(5) . .
C2 N3 C4 C5 -2(5) . .
C2 N3 C4 N9 177(2) . .
N3 C4 C5 N7 179(3) . .
N3 C4 C5 C6 2(4) . .
N3 C4 N9 C8 -179(3) . .
C4 C5 N7 C8 0.0 . .
C4 C5 C6 N6 -179(2) . .
C4 C5 C6 N1 -3(4) . .
C5 C4 N9 C8 0.0 . .
C5 N7 C8 N9 0.0 . .
N7 C5 C6 N6 5(5) . .
N7 C5 C6 N1 -179(2) . .
N7 C8 N9 C4 0.0 . .
N9 C4 C5 N7 0.0 . .
N9 C4 C5 C6 -177(3) . .
C6 N1 C2 N3 -3(5) . .
C6 C5 N7 C8 177(3) . .
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5032 2227 1522
2 0.4968 2159 1522
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.512(5)
2 0.488(5)
