#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:23:40 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705756.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_7705756
loop_
_publ_author_name
'Jiang, Li-Ping'
'Kurmoo, Mohamedally'
'Zeng, Ming-Hua'
_publ_section_title
;
 The dominance of sulfate over two organic ligands in the solvothermal
 assembly of an undecanuclear cobaltous cluster: crystallography and mass
 spectrometry.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17683
_journal_page_last               17688
_journal_paper_doi               10.1039/d0dt02880k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C72 H104 Co11 N16 O50 S8, 2(C0.5 H2.5 O0.5), 5(C H4 O)'
_chemical_formula_sum            'C78 H129 Co11 N16 O56 S8'
_chemical_formula_weight         3091.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-10 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.282(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5656(12)
_cell_length_b                   20.2178(6)
_cell_length_c                   27.3542(13)
_cell_measurement_reflns_used    10582
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9240
_cell_measurement_theta_min      2.9270
_cell_volume                     11849.8(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -37.00   0.50    5.00    --  -43.80  92.00  -6.00   54
  2  ω    -16.00  28.00   0.50    5.00    --  -43.80  92.00  -6.00   88
  3  ω    -81.00 -23.00   0.50   20.00    --  -90.25 125.00  90.00  116
  4  ω    -96.00 -71.00   0.50   20.00    --  -90.25  92.00  -6.00   50
  5  ω   -118.00 -21.00   0.50    5.00    --  -43.80 -57.00-120.00  194
  6  ω     47.00  75.00   0.50    5.00    --   43.80 -92.00-118.00   56
  7  ω     41.00 134.00   0.50   20.00    --  111.75 -45.00-120.00  186
  8  ω     81.00 131.00   0.50   20.00    --  111.75 -92.00-118.00  100
  9  ω     41.00 104.00   0.50   20.00    --  111.75 -94.00-180.00  126
 10  ω     -3.00  79.00   0.50    5.00    --   43.80 -99.00  60.00  164
 11  ω     38.00  65.00   0.50   20.00    --  111.75 -94.00 120.00   54
 12  ω     39.00 106.00   0.50   20.00    --  111.75 -94.00  60.00  134
 13  ω     41.00  91.00   0.50   20.00    --  111.75 -94.00 150.00  100
 14  ω    -21.00  43.00   0.50    5.00    --   43.80 -92.00-118.00  128
 15  ω    -73.00 -44.00   0.50    5.00    --  -43.80-178.00  30.00   58
 16  ω   -152.00-119.00   0.50   20.00    --  -90.25 -92.00-118.00   66
 17  ω     99.00 178.00   0.50   20.00    --  111.75  92.00  -6.00  158
 18  ω    152.00 178.00   0.50   20.00    --  111.75 125.00   0.00   52
 19  ω    102.00 128.00   0.50   20.00    --  111.75 125.00   0.00   52
 20  ω     93.00 134.00   0.50   20.00    --  111.75 125.00 -60.00   82
 21  ω    107.00 162.00   0.50   20.00    --  111.75  77.00 -60.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0652216000
_diffrn_orient_matrix_UB_12      0.0316365000
_diffrn_orient_matrix_UB_13      -0.0315017000
_diffrn_orient_matrix_UB_21      -0.0253022000
_diffrn_orient_matrix_UB_22      -0.0625486000
_diffrn_orient_matrix_UB_23      -0.0365417000
_diffrn_orient_matrix_UB_31      -0.0164535000
_diffrn_orient_matrix_UB_32      -0.0297785000
_diffrn_orient_matrix_UB_33      0.0430066000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         2.954
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             6328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10554
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      2.539
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0787
_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)+(0.1501P)²+42.7212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8120
_reflns_number_total             10554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02880k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7705756.cif.'
_cod_database_code               7705756
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Co C H O N Cl'
_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.
;
_shelx_estimated_absorpt_t_max   0.337
_shelx_estimated_absorpt_t_min   0.167
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 C34-O23 = C35-O24 = C36-O25
 1.419 with sigma of 0.001
 O31_$1-C41_$1 = C38_$2-O27_$2
 1.419 with sigma of 0.001
 C37-O26
 1.419 with sigma of 0.001
 O23-H23
 0.96 with sigma of 0.001
 C40-O29 = C39-O28
 1.419 with sigma of 0.01
 O20-H20A
 0.86 with sigma of 0.02
 O20-H20B
 0.86 with sigma of 0.02
 O22-H22B
 0.86 with sigma of 0.02
 O22-H22A
 0.86 with sigma of 0.02
 O25-H25
 0.86 with sigma of 0.02
 H24-O24
 0.86 with sigma of 0.02
 C41-O31
 1.41 with sigma of 0.02
 C41-O30
 1.41 with sigma of 0.02
 O26-H26A
 0.86 with sigma of 0.02
 N8-H8B
 1.035 with sigma of 0.001
 N8-H8A
 1.035 with sigma of 0.001
 H8B-H8A
 1.646 with sigma of 0.001
3. Rigid bond restraints
 O23, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C34) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) = Uanis(O25)
Uanis(C35) = Uanis(O24)
Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C4) = Uanis(C5)
Uanis(C34) = Uanis(O23)
Uiso(O26) = Uiso(C37)
Uiso(O31) = Uiso(C41)
Uiso(C41) = Uiso(O31)
Uiso(O28) = Uiso(C39)
Uiso(O29) = Uiso(C40)
Uanis(C18) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17)
Uiso(O31) = Uiso(C41) = Uiso(O30)
5. Rigid body (RIGU) restrains
 O1, N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, N3, N4, C10, C11, C12, C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, N8, C28, C29, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, N5, N6, C19, C20, C21, C22, C23, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O26(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) O27(0.5) H27(0.5)
 C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) O28(0.5) H28(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) H39C(0.5) O29(0.5) H29(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 O30(0.5) H30A(0.5) O31(0.5) H31A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) H41D(0.5)
 H41E(0.5) H41F(0.5)
7.a Riding coordinates:
 O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B), O23(H23), O24(H24), O25(H25),
 N8(H8A,H8B), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), O27(H27), C38(H38A,H38B,H38C), O28(H28), C39(H39A,H39B,
 H39C), O29(H29), C40(H40A,H40B,H40C), O30(H30A), O31(H31A), C41(H41A,H41B,
 H41C), C41(H41D,H41E,H41F)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C19(H19A,H19B), C28(H28A,H28B)
7.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C23(H23A), C25(H25A), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33)
7.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C21(H21C,H21D,H21E)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.544
_oxdiff_exptl_absorpt_empirical_full_min 0.499
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.77958(7) 0.2500 0.0453(4) Uani 1 2 d S T P . .
Co2 Co 0.47150(5) 0.56950(5) 0.32337(5) 0.0451(3) Uani 1 1 d . . . . .
Co3 Co 0.54139(5) 0.73367(5) 0.37617(5) 0.0483(3) Uani 1 1 d . . . . .
Co4 Co 0.39761(5) 0.70794(5) 0.29585(5) 0.0506(3) Uani 1 1 d . . . . .
Co5 Co 0.56810(6) 0.48080(5) 0.30483(5) 0.0541(3) Uani 1 1 d . . . . .
Co6 Co 0.29563(6) 0.48192(6) 0.37595(5) 0.0594(3) Uani 1 1 d . . . . .
S1 S 0.61686(10) 0.85164(9) 0.35627(9) 0.0622(5) Uani 1 1 d . . . . .
S2 S 0.58568(8) 0.63956(8) 0.30480(7) 0.0456(4) Uani 1 1 d . . . . .
S3 S 0.58413(9) 0.49696(9) 0.42897(8) 0.0578(4) Uani 1 1 d . . . . .
S4 S 0.32591(9) 0.57446(10) 0.29307(8) 0.0604(5) Uani 1 1 d . . . . .
O1 O 0.4652(2) 0.7788(2) 0.3060(2) 0.0486(11) Uani 1 1 d . U . . .
O2 O 0.4745(2) 0.6589(2) 0.36368(19) 0.0469(10) Uani 1 1 d . U . . .
O3 O 0.5279(2) 0.4805(2) 0.2160(2) 0.0504(11) Uani 1 1 d . U . . .
O4 O 0.5655(3) 0.8507(2) 0.2977(2) 0.0609(13) Uani 1 1 d . . . . .
O5 O 0.5987(3) 0.8157(2) 0.3929(2) 0.0587(13) Uani 1 1 d . . . . .
O6 O 0.6323(3) 0.9203(3) 0.3760(3) 0.0779(18) Uani 1 1 d . . . . .
O7 O 0.6732(3) 0.8205(3) 0.3602(3) 0.0805(18) Uani 1 1 d . . . . .
O8 O 0.5545(2) 0.7016(2) 0.30728(19) 0.0457(10) Uani 1 1 d . . . . .
O9 O 0.5522(2) 0.5835(2) 0.31345(19) 0.0470(10) Uani 1 1 d . . . . .
O10 O 0.5766(2) 0.6342(2) 0.24703(19) 0.0452(10) Uani 1 1 d . . . . .
O11 O 0.6503(2) 0.6398(3) 0.3458(2) 0.0566(12) Uani 1 1 d . . . . .
O12 O 0.5200(2) 0.5227(2) 0.4005(2) 0.0572(12) Uani 1 1 d . . . . .
O13 O 0.5974(3) 0.4632(3) 0.3880(2) 0.0715(15) Uani 1 1 d . . . . .
O14 O 0.6287(3) 0.5515(3) 0.4552(2) 0.0673(14) Uani 1 1 d . . . . .
O15 O 0.5902(3) 0.4497(3) 0.4715(2) 0.0690(15) Uani 1 1 d . . . . .
O16 O 0.3334(3) 0.6463(3) 0.2994(3) 0.0718(16) Uani 1 1 d . . . . .
O17 O 0.3882(2) 0.5421(2) 0.3212(2) 0.0553(12) Uani 1 1 d . . . . .
O18 O 0.2936(3) 0.5565(4) 0.2343(3) 0.0854(19) Uani 1 1 d . . . . .
O19 O 0.2904(2) 0.5523(3) 0.3205(2) 0.0692(15) Uani 1 1 d . . . . .
O20 O 0.6172(3) 0.6796(3) 0.4350(2) 0.0606(12) Uani 1 1 d D . . . .
H20A H 0.6122 0.6373 0.4365 0.26(11) Uiso 1 1 d DR . . . .
H20B H 0.6573 0.6906 0.4492 0.10(4) Uiso 1 1 d DR . . . .
O21 O 0.3282(3) 0.7423(3) 0.2191(2) 0.0676(14) Uani 1 1 d . . . . .
H21A H 0.3072 0.7090 0.1894 0.101 Uiso 1 1 d R . . . .
H21B H 0.3420 0.7713 0.1985 0.101 Uiso 1 1 d R . . . .
O22 O 0.6594(3) 0.4935(3) 0.3222(3) 0.0729(15) Uani 1 1 d D . . . .
H22A H 0.6940 0.4878 0.3562 0.029(15) Uiso 1 1 d DR . . . .
H22B H 0.6495 0.5239 0.2975 0.13(5) Uiso 1 1 d DR . . . .
O23 O 0.1982(3) 0.4886(4) 0.3368(3) 0.106(2) Uani 1 1 d D U . . .
H23 H 0.1719 0.4573 0.3416 0.11(4) Uiso 1 1 d DR . . . .
O24 O 0.3044(4) 0.5535(4) 0.4336(3) 0.1014(19) Uani 1 1 d D . . . .
H24 H 0.3474 0.5574 0.4675 0.8(5) Uiso 1 1 d DR . . . .
O25 O 0.3949(3) 0.4872(3) 0.4166(3) 0.0777(13) Uani 1 1 d D . . . .
H25 H 0.4106 0.5050 0.3977 0.18(7) Uiso 1 1 d DR . . . .
N1 N 0.3931(4) 0.8841(4) 0.3681(4) 0.084(2) Uani 1 1 d . U . . .
N2 N 0.3796(3) 0.7789(3) 0.3398(3) 0.0605(15) Uani 1 1 d . U . . .
N3 N 0.4725(4) 0.7295(3) 0.4862(3) 0.0641(17) Uani 1 1 d . U . . .
N4 N 0.5199(3) 0.7593(3) 0.4379(3) 0.0538(14) Uani 1 1 d . U . . .
N5 N 0.5633(3) 0.3024(3) 0.2309(3) 0.0617(15) Uani 1 1 d . U . . .
N6 N 0.5774(3) 0.3820(3) 0.2926(3) 0.0610(15) Uani 1 1 d . U . . .
N7 N 0.2974(4) 0.4005(5) 0.3286(4) 0.093(2) Uani 1 1 d . U . . .
N8 N 0.2952(4) 0.4040(4) 0.4274(4) 0.080(2) Uani 1 1 d D U . . .
H8A H 0.3214 0.4208 0.4606 0.030(16) Uiso 1 1 d DR . . . .
H8B H 0.2432 0.3982 0.4115 0.22(8) Uiso 1 1 d DR . . . .
C1 C 0.4509(4) 0.8427(3) 0.3184(4) 0.0569(18) Uani 1 1 d . U . . .
H1A H 0.4312 0.8692 0.2846 0.068 Uiso 1 1 calc R . . . .
H1B H 0.4890 0.8648 0.3452 0.068 Uiso 1 1 calc R . . . .
C2 C 0.4079(4) 0.8356(4) 0.3424(3) 0.0598(18) Uani 1 1 d . U . . .
C3 C 0.4162(7) 0.9521(5) 0.3784(7) 0.121(5) Uani 1 1 d . U . . .
H3A H 0.4486 0.9565 0.3686 0.181 Uiso 1 1 calc GR . . . .
H3B H 0.4326 0.9626 0.4173 0.181 Uiso 1 1 calc GR . . . .
H3C H 0.3827 0.9817 0.3559 0.181 Uiso 1 1 calc GR . . . .
C4 C 0.3535(6) 0.8543(6) 0.3849(6) 0.1095(17) Uani 1 1 d . U . . .
C5 C 0.3242(6) 0.8813(6) 0.4131(6) 0.1095(17) Uani 1 1 d . U . . .
H5 H 0.3303 0.9250 0.4251 0.131 Uiso 1 1 calc R . . . .
C6 C 0.2861(6) 0.8393(6) 0.4220(6) 0.1095(17) Uani 1 1 d . U . . .
H6 H 0.2666 0.8550 0.4415 0.131 Uiso 1 1 calc R . . . .
C7 C 0.2752(6) 0.7741(6) 0.4029(6) 0.1095(17) Uani 1 1 d . U . . .
H7 H 0.2476 0.7476 0.4082 0.131 Uiso 1 1 calc R . . . .
C8 C 0.3066(6) 0.7492(6) 0.3755(6) 0.1095(17) Uani 1 1 d . U . . .
H8 H 0.3021 0.7052 0.3642 0.131 Uiso 1 1 calc R . . . .
C9 C 0.3433(6) 0.7907(6) 0.3663(6) 0.1095(17) Uani 1 1 d . U . . .
C10 C 0.4660(4) 0.6522(3) 0.4115(3) 0.0524(16) Uani 1 1 d . U . . .
H10A H 0.4902 0.6150 0.4341 0.063 Uiso 1 1 calc R . . . .
H10B H 0.4224 0.6438 0.3995 0.063 Uiso 1 1 calc R . . . .
C11 C 0.4865(4) 0.7141(4) 0.4455(3) 0.0562(17) Uani 1 1 d . U . . .
C12 C 0.4354(5) 0.6907(4) 0.5046(4) 0.080(3) Uani 1 1 d . U . . .
H12A H 0.3987 0.7152 0.4974 0.120 Uiso 1 1 calc GR . . . .
H12B H 0.4598 0.6820 0.5441 0.120 Uiso 1 1 calc GR . . . .
H12C H 0.4234 0.6497 0.4845 0.120 Uiso 1 1 calc GR . . . .
C13 C 0.4991(7) 0.7914(5) 0.5062(5) 0.1074(17) Uani 1 1 d . U . . .
C14 C 0.4998(7) 0.8309(5) 0.5472(5) 0.1074(17) Uani 1 1 d . U . . .
H14 H 0.4798 0.8185 0.5672 0.129 Uiso 1 1 calc R . . . .
C15 C 0.5310(7) 0.8887(5) 0.5572(5) 0.1074(17) Uani 1 1 d . U . . .
H15 H 0.5323 0.9168 0.5847 0.129 Uiso 1 1 calc R . . . .
C16 C 0.5615(7) 0.9077(5) 0.5274(5) 0.1074(17) Uani 1 1 d . U . . .
H16 H 0.5834 0.9473 0.5364 0.129 Uiso 1 1 calc R . . . .
C17 C 0.5595(7) 0.8685(5) 0.4850(5) 0.1074(17) Uani 1 1 d . U . . .
H17 H 0.5784 0.8816 0.4642 0.129 Uiso 1 1 calc R . . . .
C18 C 0.5283(7) 0.8095(5) 0.4753(5) 0.1074(17) Uani 1 1 d . U . . .
C19 C 0.5439(4) 0.4222(3) 0.1968(3) 0.0600(18) Uani 1 1 d . U . . .
H19A H 0.5788 0.4311 0.1905 0.072 Uiso 1 1 calc R . . . .
H19B H 0.5087 0.4080 0.1616 0.072 Uiso 1 1 calc R . . . .
C20 C 0.5612(4) 0.3684(4) 0.2403(3) 0.0576(16) Uani 1 1 d . U . . .
C21 C 0.5460(4) 0.2697(4) 0.1787(4) 0.069(2) Uani 1 1 d . U . . .
H21C H 0.5028 0.2573 0.1612 0.103 Uiso 1 1 calc GR . . . .
H21D H 0.5712 0.2309 0.1855 0.103 Uiso 1 1 calc GR . . . .
H21E H 0.5524 0.2992 0.1544 0.103 Uiso 1 1 calc GR . . . .
C22 C 0.5829(4) 0.2712(4) 0.2819(4) 0.0663(19) Uani 1 1 d . U . . .
C23 C 0.5924(5) 0.2051(4) 0.2978(4) 0.076(2) Uani 1 1 d . U . . .
H23A H 0.5859 0.1719 0.2719 0.091 Uiso 1 1 calc R . . . .
C24 C 0.6119(5) 0.1902(5) 0.3536(5) 0.080(2) Uani 1 1 d . U . . .
C25 C 0.6227(4) 0.2395(4) 0.3925(4) 0.075(2) Uani 1 1 d . U . . .
H25A H 0.6366 0.2279 0.4296 0.090 Uiso 1 1 calc R . . . .
C26 C 0.6130(4) 0.3074(4) 0.3771(4) 0.0679(19) Uani 1 1 d . U . . .
H26 H 0.6201 0.3406 0.4030 0.081 Uiso 1 1 calc R . . . .
C27 C 0.5922(4) 0.3209(4) 0.3208(4) 0.0633(18) Uani 1 1 d . U . . .
C28 C 0.3219(7) 0.3436(6) 0.4128(6) 0.115(4) Uani 1 1 d . U . . .
H28A H 0.3666 0.3423 0.4375 0.138 Uiso 1 1 calc R . . . .
H28B H 0.3042 0.3039 0.4193 0.138 Uiso 1 1 calc R . . . .
C29 C 0.3087(5) 0.3439(7) 0.3533(6) 0.102(3) Uani 1 1 d . U . . .
C30 C 0.3105(6) 0.2846(7) 0.3262(7) 0.112(3) Uani 1 1 d . U . . .
H30 H 0.3198 0.2450 0.3460 0.135 Uiso 1 1 calc R . . . .
C31 C 0.2991(6) 0.2839(9) 0.2728(7) 0.131(4) Uani 1 1 d . U . . .
H31 H 0.2978 0.2449 0.2543 0.158 Uiso 1 1 calc R . . . .
C32 C 0.2889(6) 0.3492(8) 0.2456(7) 0.123(4) Uani 1 1 d . U . . .
H32 H 0.2850 0.3537 0.2102 0.148 Uiso 1 1 calc R . . . .
C33 C 0.2853(6) 0.4019(7) 0.2737(5) 0.109(3) Uani 1 1 d . U . . .
H33 H 0.2739 0.4422 0.2549 0.131 Uiso 1 1 calc R . . . .
C34 C 0.1586(4) 0.4955(7) 0.2781(3) 0.106(2) Uani 1 1 d D U . . .
H34A H 0.1690 0.5354 0.2655 0.159 Uiso 1 1 d R . . . .
H34B H 0.1640 0.4582 0.2592 0.159 Uiso 1 1 d R . . . .
H34C H 0.1159 0.4975 0.2699 0.159 Uiso 1 1 d R . . . .
C35 C 0.2580(5) 0.5887(6) 0.4395(5) 0.1014(19) Uani 1 1 d D . . . .
H35A H 0.2355 0.5589 0.4504 0.152 Uiso 1 1 d R . . . .
H35B H 0.2296 0.6091 0.4044 0.152 Uiso 1 1 d R . . . .
H35C H 0.2776 0.6222 0.4676 0.152 Uiso 1 1 d R . . . .
C36 C 0.4404(4) 0.4388(4) 0.4482(4) 0.0777(13) Uani 1 1 d D . . . .
H36A H 0.4807 0.4593 0.4683 0.117 Uiso 1 1 d R . . . .
H36B H 0.4414 0.4056 0.4235 0.117 Uiso 1 1 d R . . . .
H36C H 0.4300 0.4186 0.4743 0.117 Uiso 1 1 d R . . . .
O26 O 0.6064(8) 1.0391(9) 0.4449(6) 0.108(4) Uiso 0.5 1 d D . . A 2
H26A H 0.645(2) 1.025(6) 0.459(5) 0.12(4) Uiso 1 1 d D . . . .
C37 C 0.5627(10) 1.0135(12) 0.3916(7) 0.108(4) Uiso 0.5 1 d D . . A 2
H37A H 0.5459 1.0497 0.3658 0.162 Uiso 0.5 1 d R . . A 2
H37B H 0.5295 0.9914 0.3942 0.162 Uiso 0.5 1 d R . . A 2
H37C H 0.5828 0.9829 0.3787 0.162 Uiso 0.5 1 d R . . A 2
O27 O 0.4804(13) 1.0672(13) 0.3082(12) 0.213(12) Uiso 0.5 1 d D . . B 1
H27 H 0.4847 1.0651 0.3398 0.320 Uiso 0.5 1 d R . . B 1
C38 C 0.5055(19) 1.0099(15) 0.2966(18) 0.27(3) Uiso 0.5 1 d D . . B 1
H38A H 0.5173 0.9790 0.3267 0.412 Uiso 0.5 1 d R . . B 1
H38B H 0.5416 1.0221 0.2938 0.412 Uiso 0.5 1 d R . . B 1
H38C H 0.4751 0.9899 0.2621 0.412 Uiso 0.5 1 d R . . B 1
O28 O 0.7250(9) 0.7237(9) 0.4483(8) 0.120(5) Uiso 0.5 1 d D . . C 2
H28 H 0.7351 0.7441 0.4774 0.180 Uiso 0.5 1 d R . . C 2
C39 C 0.7695(12) 0.6731(12) 0.4606(12) 0.120(5) Uiso 0.5 1 d D . . C 2
H39A H 0.7755 0.6686 0.4286 0.180 Uiso 0.5 1 d R . . C 2
H39B H 0.7559 0.6316 0.4680 0.180 Uiso 0.5 1 d R . . C 2
H39C H 0.8082 0.6858 0.4927 0.180 Uiso 0.5 1 d R . . C 2
O29 O 0.7356(9) 0.5147(9) 0.4371(7) 0.120(5) Uiso 0.5 1 d D . . D 1
H29 H 0.7031 0.5159 0.4386 0.179 Uiso 0.5 1 d R . . D 1
C40 C 0.7682(13) 0.5742(11) 0.4584(12) 0.120(5) Uiso 0.5 1 d D . . D 1
H40A H 0.7753 0.5950 0.4305 0.179 Uiso 0.5 1 d R . . D 1
H40B H 0.8075 0.5624 0.4901 0.179 Uiso 0.5 1 d R . . D 1
H40C H 0.7466 0.6043 0.4701 0.179 Uiso 0.5 1 d R . . D 1
O30 O 0.224(2) 0.640(2) 0.154(2) 0.299(12) Uiso 0.5 1 d D . . E 2
H30A H 0.2117 0.6744 0.1362 0.449 Uiso 0.5 1 d R . . E 2
O31 O 0.1517(13) 0.608(2) 0.2049(11) 0.299(12) Uiso 0.5 1 d D . . E 1
H31A H 0.1726 0.5842 0.2319 0.449 Uiso 0.5 1 d R . . E 1
C41 C 0.1770(12) 0.6124(17) 0.1682(10) 0.299(12) Uiso 1 1 d D . . . .
H41A H 0.1521 0.6359 0.1339 0.449 Uiso 0.5 1 d R . . E 1
H41B H 0.1795 0.5666 0.1601 0.449 Uiso 0.5 1 d R . . E 1
H41C H 0.2182 0.6310 0.1872 0.449 Uiso 0.5 1 d R . . E 1
H41D H 0.1497 0.6461 0.1686 0.449 Uiso 0.5 1 d R . . E 2
H41E H 0.1956 0.5890 0.2033 0.449 Uiso 0.5 1 d R . . E 2
H41F H 0.1536 0.5820 0.1381 0.449 Uiso 0.5 1 d R . . E 2
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
_geom_angle_publ_flag
O1 Co1 O1 179.1(2) 2_655 . ?
O1 Co1 O8 78.11(17) . . ?
O1 Co1 O8 101.23(17) 2_655 . ?
O1 Co1 O8 78.11(17) 2_655 2_655 ?
O1 Co1 O8 101.23(17) . 2_655 ?
O4 Co1 O1 90.84(18) . . ?
O4 Co1 O1 90.83(18) 2_655 2_655 ?
O4 Co1 O1 89.78(18) . 2_655 ?
O4 Co1 O1 89.78(18) 2_655 . ?
O4 Co1 O4 92.3(3) 2_655 . ?
O4 Co1 O8 92.0(2) 2_655 2_655 ?
O4 Co1 O8 92.0(2) . . ?
O4 Co1 O8 167.22(17) 2_655 . ?
O4 Co1 O8 167.21(17) . 2_655 ?
O8 Co1 O8 86.5(2) . 2_655 ?
O2 Co2 O3 177.83(19) . 2_655 ?
O2 Co2 O9 98.96(16) . . ?
O2 Co2 O10 78.97(18) . 2_655 ?
O3 Co2 O9 79.01(18) 2_655 . ?
O3 Co2 O10 101.61(18) 2_655 2_655 ?
O10 Co2 O9 86.75(17) 2_655 . ?
O12 Co2 O2 90.22(19) . . ?
O12 Co2 O3 89.18(19) . 2_655 ?
O12 Co2 O9 94.7(2) . . ?
O12 Co2 O10 169.18(19) . 2_655 ?
O12 Co2 O17 88.6(2) . . ?
O17 Co2 O2 91.47(18) . . ?
O17 Co2 O3 90.6(2) . 2_655 ?
O17 Co2 O9 169.04(19) . . ?
O17 Co2 O10 91.98(18) . 2_655 ?
O1 Co3 O2 83.69(18) . . ?
O1 Co3 O8 77.43(17) . . ?
O2 Co3 O8 94.57(16) . . ?
O5 Co3 O1 93.4(2) . . ?
O5 Co3 O2 170.83(18) . . ?
O5 Co3 O8 93.26(17) . . ?
O5 Co3 O20 89.7(2) . . ?
O20 Co3 O1 170.33(19) . . ?
O20 Co3 O2 94.6(2) . . ?
O20 Co3 O8 93.26(19) . . ?
N4 Co3 O1 99.6(2) . . ?
N4 Co3 O2 79.9(2) . . ?
N4 Co3 O5 92.1(2) . . ?
N4 Co3 O8 174.0(2) . . ?
N4 Co3 O20 89.4(2) . . ?
O1 Co4 O2 84.04(18) . . ?
O1 Co4 O10 96.80(16) . 2_655 ?
O2 Co4 O10 77.48(17) . 2_655 ?
O16 Co4 O1 169.3(2) . . ?
O16 Co4 O2 92.9(2) . . ?
O16 Co4 O10 92.5(2) . 2_655 ?
O16 Co4 O21 88.9(2) . . ?
O16 Co4 N2 90.3(2) . . ?
O21 Co4 O1 96.3(2) . . ?
O21 Co4 O2 167.2(2) . . ?
O21 Co4 O10 89.8(2) . 2_655 ?
N2 Co4 O1 80.2(2) . . ?
N2 Co4 O2 99.7(2) . . ?
N2 Co4 O10 176.1(2) . 2_655 ?
N2 Co4 O21 93.0(3) . . ?
O3 Co5 O3 82.0(2) . 2_655 ?
O3 Co5 O9 96.89(18) . . ?
O3 Co5 O9 78.22(17) 2_655 . ?
O13 Co5 O3 92.2(2) . 2_655 ?
O13 Co5 O3 168.4(2) . . ?
O13 Co5 O9 91.7(2) . . ?
O13 Co5 O22 90.8(3) . . ?
O13 Co5 N6 90.3(2) . . ?
O22 Co5 O3 96.2(2) . . ?
O22 Co5 O3 172.8(2) . 2_655 ?
O22 Co5 O9 95.1(2) . . ?
N6 Co5 O3 98.7(2) . 2_655 ?
N6 Co5 O3 80.7(2) . . ?
N6 Co5 O9 176.3(2) . . ?
N6 Co5 O22 87.9(3) . . ?
O19 Co6 O23 86.2(2) . . ?
O19 Co6 O24 91.4(3) . . ?
O19 Co6 O25 89.6(2) . . ?
O19 Co6 N7 95.8(3) . . ?
O19 Co6 N8 174.9(3) . . ?
O23 Co6 O25 173.4(3) . . ?
O23 Co6 N7 95.6(3) . . ?
O23 Co6 N8 90.7(3) . . ?
O24 Co6 O23 90.6(3) . . ?
O24 Co6 O25 84.4(3) . . ?
O24 Co6 N7 170.8(4) . . ?
O24 Co6 N8 92.6(3) . . ?
N7 Co6 O25 89.9(3) . . ?
N7 Co6 N8 80.5(4) . . ?
N8 Co6 O25 93.9(3) . . ?
O5 S1 O4 110.5(3) . . ?
O5 S1 O7 109.0(4) . . ?
O6 S1 O4 109.9(4) . . ?
O6 S1 O5 109.0(3) . . ?
O6 S1 O7 108.2(4) . . ?
O7 S1 O4 110.2(3) . . ?
O8 S2 O10 107.2(3) . . ?
O9 S2 O8 107.4(2) . . ?
O9 S2 O10 107.8(3) . . ?
O11 S2 O8 111.1(3) . . ?
O11 S2 O9 111.5(3) . . ?
O11 S2 O10 111.5(3) . . ?
O12 S3 O13 109.8(3) . . ?
O12 S3 O14 110.1(3) . . ?
O14 S3 O13 109.1(4) . . ?
O15 S3 O12 108.7(3) . . ?
O15 S3 O13 109.2(3) . . ?
O15 S3 O14 109.9(3) . . ?
O16 S4 O17 109.7(3) . . ?
O16 S4 O19 108.3(3) . . ?
O18 S4 O16 110.5(4) . . ?
O18 S4 O17 109.3(4) . . ?
O18 S4 O19 110.5(4) . . ?
O19 S4 O17 108.6(3) . . ?
Co1 O1 Co3 99.79(18) . . ?
Co1 O1 Co4 119.2(2) . . ?
Co4 O1 Co3 96.71(18) . . ?
C1 O1 Co1 113.9(4) . . ?
C1 O1 Co3 112.7(5) . . ?
C1 O1 Co4 112.3(4) . . ?
Co2 O2 Co3 121.36(19) . . ?
Co2 O2 Co4 98.9(2) . . ?
Co3 O2 Co4 95.43(17) . . ?
C10 O2 Co2 114.6(4) . . ?
C10 O2 Co3 111.5(4) . . ?
C10 O2 Co4 112.1(4) . . ?
Co2 O3 Co5 98.33(19) 2_655 2_655 ?
Co2 O3 Co5 117.9(2) 2_655 . ?
Co5 O3 Co5 98.0(2) . 2_655 ?
C19 O3 Co2 116.7(4) . 2_655 ?
C19 O3 Co5 111.8(4) . 2_655 ?
C19 O3 Co5 111.4(4) . . ?
S1 O4 Co1 132.8(3) . . ?
S1 O5 Co3 130.0(3) . . ?
Co3 O8 Co1 96.26(16) . . ?
S2 O8 Co1 137.0(3) . . ?
S2 O8 Co3 126.3(3) . . ?
Co5 O9 Co2 96.62(17) . . ?
S2 O9 Co2 137.5(3) . . ?
S2 O9 Co5 125.2(3) . . ?
Co2 O10 Co4 96.41(18) 2_655 2_655 ?
S2 O10 Co2 136.8(3) . 2_655 ?
S2 O10 Co4 126.3(3) . 2_655 ?
S3 O12 Co2 129.3(3) . . ?
S3 O13 Co5 132.2(3) . . ?
S4 O16 Co4 130.7(3) . . ?
S4 O17 Co2 130.0(3) . . ?
S4 O19 Co6 139.1(4) . . ?
Co3 O20 H20A 117.4 . . ?
Co3 O20 H20B 125.9 . . ?
H20A O20 H20B 112.2 . . ?
Co4 O21 H21A 116.4 . . ?
Co4 O21 H21B 115.9 . . ?
H21A O21 H21B 97.1 . . ?
Co5 O22 H22A 125.7 . . ?
Co5 O22 H22B 92.8 . . ?
H22A O22 H22B 131.5 . . ?
Co6 O23 H23 124.3 . . ?
C34 O23 Co6 124.4(6) . . ?
C34 O23 H23 94.9 . . ?
Co6 O24 H24 115.1 . . ?
C35 O24 Co6 130.3(7) . . ?
C35 O24 H24 113.2 . . ?
Co6 O25 H25 116.3 . . ?
C36 O25 Co6 130.0(6) . . ?
C36 O25 H25 101.8 . . ?
C2 N1 C3 126.9(7) . . ?
C2 N1 C4 105.4(8) . . ?
C4 N1 C3 127.6(8) . . ?
C2 N2 Co4 112.3(4) . . ?
C2 N2 C9 105.7(7) . . ?
C9 N2 Co4 141.9(7) . . ?
C11 N3 C12 127.7(7) . . ?
C11 N3 C13 105.6(6) . . ?
C13 N3 C12 126.6(7) . . ?
C11 N4 Co3 112.6(5) . . ?
C11 N4 C18 105.9(6) . . ?
C18 N4 Co3 141.5(5) . . ?
C20 N5 C21 128.1(7) . . ?
C20 N5 C22 106.3(7) . . ?
C22 N5 C21 125.6(6) . . ?
C20 N6 Co5 112.4(5) . . ?
C20 N6 C27 105.9(6) . . ?
C27 N6 Co5 141.6(6) . . ?
C29 N7 Co6 115.9(9) . . ?
C29 N7 C33 117.6(11) . . ?
C33 N7 Co6 126.5(9) . . ?
Co6 N8 H8A 99.2 . . ?
Co6 N8 H8B 101.1 . . ?
H8A N8 H8B 123.2 . . ?
C28 N8 Co6 106.1(6) . . ?
C28 N8 H8A 112.7 . . ?
C28 N8 H8B 111.3 . . ?
O1 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
O1 C1 C2 109.1(5) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N1 C2 C1 125.7(7) . . ?
N2 C2 N1 112.8(6) . . ?
N2 C2 C1 121.5(6) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 129.9(11) . . ?
C9 C4 N1 108.4(8) . . ?
C9 C4 C5 121.7(10) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 C4 115.9(11) . . ?
C6 C5 H5 122.0 . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.7(9) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(10) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 117.9(11) . . ?
C9 C8 H8 121.0 . . ?
C4 C9 N2 107.7(9) . . ?
C8 C9 N2 129.6(10) . . ?
C8 C9 C4 122.6(9) . . ?
O2 C10 H10A 109.8 . . ?
O2 C10 H10B 109.8 . . ?
O2 C10 C11 109.6(5) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N3 C11 C10 124.2(6) . . ?
N4 C11 N3 113.6(6) . . ?
N4 C11 C10 122.2(6) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C18 106.2(7) . . ?
C14 C13 N3 131.3(8) . . ?
C14 C13 C18 122.5(9) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 C13 116.7(8) . . ?
C15 C14 H14 121.6 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(9) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(9) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 121.8 . . ?
C18 C17 C16 116.5(8) . . ?
C18 C17 H17 121.8 . . ?
N4 C18 C13 108.6(8) . . ?
C17 C18 N4 130.5(8) . . ?
C17 C18 C13 120.8(8) . . ?
O3 C19 H19A 109.8 . . ?
O3 C19 H19B 109.8 . . ?
O3 C19 C20 109.2(6) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
N5 C20 C19 125.2(7) . . ?
N6 C20 N5 113.0(7) . . ?
N6 C20 C19 121.8(6) . . ?
N5 C21 H21C 109.5 . . ?
N5 C21 H21D 109.5 . . ?
N5 C21 H21E 109.5 . . ?
H21C C21 H21D 109.5 . . ?
H21C C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
N5 C22 C23 132.4(8) . . ?
N5 C22 C27 106.7(7) . . ?
C23 C22 C27 120.9(8) . . ?
C22 C23 H23A 121.1 . . ?
C24 C23 C22 117.8(9) . . ?
C24 C23 H23A 121.1 . . ?
C25 C24 C23 121.4(8) . . ?
C24 C25 H25A 119.1 . . ?
C24 C25 C26 121.7(9) . . ?
C26 C25 H25A 119.1 . . ?
C25 C26 H26 122.1 . . ?
C27 C26 C25 115.8(9) . . ?
C27 C26 H26 122.1 . . ?
C22 C27 N6 108.2(7) . . ?
C26 C27 N6 129.5(8) . . ?
C26 C27 C22 122.3(7) . . ?
N8 C28 H28A 109.0 . . ?
N8 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 N8 113.0(11) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
N7 C29 C28 116.6(12) . . ?
N7 C29 C30 122.1(13) . . ?
C30 C29 C28 121.2(13) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(16) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 122.2 . . ?
C30 C31 C32 115.6(15) . . ?
C32 C31 H31 122.2 . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.7(15) . . ?
C33 C32 H32 121.1 . . ?
N7 C33 H33 117.7 . . ?
C32 C33 N7 124.6(15) . . ?
C32 C33 H33 117.7 . . ?
O23 C34 H34A 109.4 . . ?
O23 C34 H34B 109.5 . . ?
O23 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.4 . . ?
O24 C35 H35A 109.6 . . ?
O24 C35 H35B 109.5 . . ?
O24 C35 H35C 109.2 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O25 C36 H36A 109.6 . . ?
O25 C36 H36B 109.6 . . ?
O25 C36 H36C 109.3 . . ?
H36A C36 H36B 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O26 H26A 116(8) . . ?
O26 C37 H37A 108.4 . . ?
O26 C37 H37B 109.7 . . ?
O26 C37 H37C 110.3 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.4 . . ?
H37B C37 H37C 109.5 . . ?
C38 O27 H27 110.3 . . ?
O27 C38 H38A 108.8 . . ?
O27 C38 H38B 109.1 . . ?
O27 C38 H38C 110.6 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.4 . . ?
H38B C38 H38C 109.5 . . ?
C39 O28 H28 107.5 . . ?
O28 C39 H39A 107.2 . . ?
O28 C39 H39B 112.0 . . ?
O28 C39 H39C 109.1 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O29 H29 109.0 . . ?
O29 C40 H40A 109.6 . . ?
O29 C40 H40B 106.2 . . ?
O29 C40 H40C 112.6 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.4 . . ?
C41 O30 H30A 111.6 . . ?
C41 O31 H31A 112.0 . . ?
O30 C41 H41D 111.9 . . ?
O30 C41 H41E 113.3 . . ?
O30 C41 H41F 103.1 . . ?
O31 C41 H41A 115.6 . . ?
O31 C41 H41B 101.8 . . ?
O31 C41 H41C 110.6 . . ?
H41A C41 H41B 109.4 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
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 2.088(4) . ?
Co1 O1 2.088(4) 2_655 ?
Co1 O4 2.075(5) . ?
Co1 O4 2.075(5) 2_655 ?
Co1 O8 2.164(5) . ?
Co1 O8 2.164(5) 2_655 ?
Co2 O2 2.099(4) . ?
Co2 O3 2.100(5) 2_655 ?
Co2 O9 2.148(4) . ?
Co2 O10 2.143(4) 2_655 ?
Co2 O12 2.075(5) . ?
Co2 O17 2.092(5) . ?
Co3 O1 2.123(5) . ?
Co3 O2 2.134(4) . ?
Co3 O5 2.077(5) . ?
Co3 O8 2.161(4) . ?
Co3 O20 2.079(6) . ?
Co3 N4 2.066(6) . ?
Co4 O1 2.105(4) . ?
Co4 O2 2.137(5) . ?
Co4 O10 2.174(4) 2_655 ?
Co4 O16 2.051(5) . ?
Co4 O21 2.074(6) . ?
Co4 N2 2.053(6) . ?
Co5 O3 2.138(5) 2_655 ?
Co5 O3 2.129(5) . ?
Co5 O9 2.146(4) . ?
Co5 O13 2.054(6) . ?
Co5 O22 2.070(6) . ?
Co5 N6 2.057(6) . ?
Co6 O19 2.038(5) . ?
Co6 O23 2.095(7) . ?
Co6 O24 2.073(7) . ?
Co6 O25 2.131(6) . ?
Co6 N7 2.107(9) . ?
Co6 N8 2.116(7) . ?
S1 O4 1.477(6) . ?
S1 O5 1.471(5) . ?
S1 O6 1.471(5) . ?
S1 O7 1.476(6) . ?
S2 O8 1.488(4) . ?
S2 O9 1.486(4) . ?
S2 O10 1.488(5) . ?
S2 O11 1.426(5) . ?
S3 O12 1.470(6) . ?
S3 O13 1.478(6) . ?
S3 O14 1.471(5) . ?
S3 O15 1.455(5) . ?
S4 O16 1.463(6) . ?
S4 O17 1.487(5) . ?
S4 O18 1.448(7) . ?
S4 O19 1.471(5) . ?
O1 C1 1.423(8) . ?
O2 C10 1.428(7) . ?
O3 Co2 2.100(5) 2_655 ?
O3 Co5 2.138(5) 2_655 ?
O3 C19 1.422(8) . ?
O10 Co2 2.143(4) 2_655 ?
O10 Co4 2.174(4) 2_655 ?
O20 H20A 0.8664 . ?
O20 H20B 0.8916 . ?
O21 H21A 0.9849 . ?
O21 H21B 0.9821 . ?
O22 H22A 0.9082 . ?
O22 H22B 0.8551 . ?
O23 H23 0.9598 . ?
O23 C34 1.4188(10) . ?
O24 H24 1.0133 . ?
O24 C35 1.4187(10) . ?
O25 H25 0.8600 . ?
O25 C36 1.4189(10) . ?
N1 C2 1.356(9) . ?
N1 C3 1.461(13) . ?
N1 C4 1.397(11) . ?
N2 C2 1.325(10) . ?
N2 C9 1.419(10) . ?
N3 C11 1.354(9) . ?
N3 C12 1.465(9) . ?
N3 C13 1.395(11) . ?
N4 C11 1.311(9) . ?
N4 C18 1.382(11) . ?
N5 C20 1.367(9) . ?
N5 C21 1.435(11) . ?
N5 C22 1.386(11) . ?
N6 C20 1.313(10) . ?
N6 C27 1.406(9) . ?
N7 C29 1.288(16) . ?
N7 C33 1.383(14) . ?
N8 H8A 0.8852 . ?
N8 H8B 1.1369 . ?
N8 C28 1.528(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.499(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.396(12) . ?
C4 C9 1.360(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.404(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.344(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.492(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.370(13) . ?
C13 C18 1.400(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.349(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(10) . ?
C21 H21C 0.9600 . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C22 C23 1.390(11) . ?
C22 C27 1.398(12) . ?
C23 H23A 0.9300 . ?
C23 C24 1.390(14) . ?
C24 C25 1.387(14) . ?
C25 H25A 0.9300 . ?
C25 C26 1.419(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.497(18) . ?
C29 C30 1.422(17) . ?
C30 H30 0.9300 . ?
C30 C31 1.346(19) . ?
C31 H31 0.9300 . ?
C31 C32 1.48(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.340(18) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9595 . ?
C34 H34B 0.9596 . ?
C34 H34C 0.9599 . ?
C35 H35A 0.9596 . ?
C35 H35B 0.9603 . ?
C35 H35C 0.9595 . ?
C36 H36A 0.9601 . ?
C36 H36B 0.9608 . ?
C36 H36C 0.9591 . ?
O26 H26A 0.88(2) . ?
O26 C37 1.4191(10) . ?
C37 H37A 0.9599 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9606 . ?
O27 H27 0.8198 . ?
O27 C38 1.4190(10) . ?
C38 H38A 0.9604 . ?
C38 H38B 0.9601 . ?
C38 H38C 0.9601 . ?
O28 H28 0.8193 . ?
O28 C39 1.413(10) . ?
C39 H39A 0.9609 . ?
C39 H39B 0.9596 . ?
C39 H39C 0.9600 . ?
O29 H29 0.8200 . ?
O29 C40 1.405(10) . ?
C40 H40A 0.9597 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9606 . ?
O30 H30A 0.8197 . ?
O30 C41 1.491(19) . ?
O31 H31A 0.8195 . ?
O31 C41 1.4191(11) . ?
C41 H41A 0.9602 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9596 . ?
C41 H41D 0.9599 . ?
C41 H41E 0.9604 . ?
C41 H41F 0.9600 . ?
