#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:16:20 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705879.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_7705879
loop_
_publ_author_name
'Yang, Meng'
'Ouyang, Zhi-Jian'
'Zhong, Yun-Jing'
'Cai, Jia-Wei'
'Li, Xiao-Hui'
'Dong, Wen'
_publ_section_title
;
 Field-induced slow magnetic relaxation from linear trinuclear
 CoIII-CoII-CoIII to grid [2 × 2]
 tetranuclear mixed-valence cobalt complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17017
_journal_page_last               17025
_journal_paper_doi               10.1039/d0dt02863k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'2(C22 H12 Co N12 O4), C4 H16 O4, C66 H46 Co4 N34 O10, 8(C2 H6 O S)'
_chemical_formula_sum            'C130 H134 Co6 N58 O30 S8'
_chemical_formula_weight         3599.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-18 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.051(2)
_cell_angle_beta                 104.841(2)
_cell_angle_gamma                103.502(2)
_cell_formula_units_Z            1
_cell_length_a                   14.8320(3)
_cell_length_b                   16.1866(3)
_cell_length_c                   16.9537(4)
_cell_measurement_reflns_used    22355
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3910
_cell_measurement_theta_min      2.7270
_cell_volume                     3797.95(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  36.00   0.50    0.51    --   45.75 -69.00   5.00  100
  2  ω     67.00  94.00   0.50    0.51    --   45.75-125.00 -90.00   54
  3  ω     34.00  76.00   0.50    4.68    --  106.06 -69.00   5.00   84
  4  ω     65.00  91.00   0.50    4.68    --  106.06 -94.00 -30.00   52
  5  ω     52.00  78.00   0.50    4.68    --  106.06-125.00 -30.00   52
  6  ω     34.00 108.00   0.50    4.68    --  106.06 -77.00  30.00  148
  7  ω     69.00 105.00   0.50    4.68    --  106.06 -94.00 120.00   72
  8  ω     36.00  70.00   0.50    4.68    --  106.06 -61.00 150.00   68
  9  ω     37.00  63.00   0.50    4.68    --  106.06 -94.00 120.00   52
 10  ω     33.00  62.00   0.50    4.68    --  106.06 -61.00  60.00   58
 11  ω     91.00 178.00   0.50    4.68    --  106.06  15.00  90.00  174
 12  ω    112.00 178.00   0.50    4.68    --  106.06  15.00 -60.00  132
 13  ω    101.00 171.00   0.50    4.68    --  106.06  30.00-120.00  140
 14  ω     77.00 108.00   0.50    4.68    --  106.06-108.00-152.47   62
 15  ω     66.00 124.00   0.50    4.68    --  106.06-142.00-158.05  116
 16  ω     46.00 103.00   0.50    4.68    --  106.06 -94.00-180.00  114
 17  ω     33.00  59.00   0.50    4.68    --  106.06-142.00-158.05   52
 18  ω     44.00 105.00   0.50    4.68    --  106.06 -94.00-120.00  122
 19  ω     35.00  72.00   0.50    4.68    --  106.06 -61.00-120.00   74
 20  ω     33.00 103.00   0.50    4.68    --  106.06 -94.00-150.00  140
 21  ω    -26.00  25.00   0.50    0.51    --   45.75 -19.00-150.00  102
 22  ω    -24.00  28.00   0.50    0.51    --  -45.75  19.00  90.00  104
 23  ω    -49.00 -14.00   0.50    0.51    --  -45.75 125.00 150.00   70
 24  ω    -65.00  22.00   0.50    0.51    --  -45.75  69.00 137.00  174
 25  ω     43.00 105.00   0.50    0.51    --   45.75  69.00 137.00  124
 26  ω     86.00 172.00   0.50    4.68    --  106.06  69.00 137.00  172
 27  ω     79.00 151.00   0.50    4.68    --  106.06 125.00 150.00  144
 28  ω    -63.00 -29.00   0.50    4.68    -- -102.00 125.00 150.00   68
 29  ω    -80.00 -55.00   0.50    4.68    -- -102.00  69.00 137.00   50
 30  ω    -90.00 -52.00   0.50    0.51    --  -45.75 125.00 150.00   76
 31  ω   -112.00 -54.00   0.50    4.68    -- -102.00 125.00  30.00  116
 32  ω    -67.00 -41.00   0.50    4.68    -- -102.00  61.00 -60.00   52
 33  ω    -69.00 -44.00   0.50    4.68    -- -102.00  61.00 -30.00   50
 34  ω    -66.00 -40.00   0.50    4.68    -- -102.00  61.00   0.00   52
 35  ω   -120.00 -43.00   0.50    4.68    -- -102.00 137.00 -89.92  154
 36  ω   -126.00 -69.00   0.50    4.68    -- -102.00 145.00 -74.29  114
 37  ω   -122.00 -46.00   0.50    4.68    -- -102.00 139.00  54.55  152
 38  ω   -173.00-148.00   0.50    4.68    -- -102.00 -45.00-120.00   50
 39  ω   -135.00-103.00   0.50    4.68    -- -102.00 -45.00-120.00   64
 40  ω   -115.00 -82.00   0.50    0.51    --  -45.75-125.00-180.00   66
 41  ω   -104.00 -25.00   0.50    0.51    --  -45.75 -69.00   5.00  158
 42  ω   -131.00 -88.00   0.50    4.68    -- -102.00 -69.00   5.00   86
 43  ω   -175.00-150.00   0.50    4.68    -- -102.00 -69.00   5.00   50
 44  ω   -167.00-114.00   0.50    4.68    -- -102.00 -45.00  60.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0908221000
_diffrn_orient_matrix_UB_12      -0.0755726000
_diffrn_orient_matrix_UB_13      -0.0242816000
_diffrn_orient_matrix_UB_21      0.0351452000
_diffrn_orient_matrix_UB_22      -0.0345893000
_diffrn_orient_matrix_UB_23      -0.0699379000
_diffrn_orient_matrix_UB_31      0.0535892000
_diffrn_orient_matrix_UB_32      -0.0530418000
_diffrn_orient_matrix_UB_33      0.0590387000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52437
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.925
_diffrn_reflns_theta_min         2.716
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.279
_exptl_transmission_factor_min   0.256
_refine_diff_density_max         2.617
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         15400
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13244
_reflns_number_total             16053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02863k2.cif
_cod_data_source_block           Co4
_cod_database_code               7705879
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N S Co'
_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   0.342
_shelx_estimated_absorpt_t_min   0.315
_diffrn_oxdiff_digest_frames
;
012244c24945fccc540cb648aca3427e6100040e584
;
_diffrn_oxdiff_digest_hkl
;
0188b8bc4b2c7b90fb0748d9faa039c15f3c2c
;
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H16A of O16
 At 1.5 times of:
  All C(H,H,H) groups, H12 of O12, H4 of O4, H1 of O1, H6 of O6, H8 of O8,
  All O(H,H) groups
2. Restrained distances
 S4-O10
 1.48 with sigma of 0.01
 S4-C63A = S4-C64A
 1.78 with sigma of 0.01
 S4-C63A = S4-C63B
 1.78 with sigma of 0.01
 S4-C64A = S4-C64B
 1.78 with sigma of 0.01
 S3-C61
 1.78 with sigma of 0.01
 S3-C59
 1.78 with sigma of 0.01
 O16-C12
 1.5 with sigma of 0.001
 O12-C65
 1.38 with sigma of 0.01
 C12-O16
 1.38 with sigma of 0.01
 S4-O10 \\sim S4-O11
 with sigma of 0.02
 S4-C63B \\sim S4-C63A
 with sigma of 0.02
 S4-C64B \\sim S4-C64A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C64A) \\sim Ueq, Uanis(C64B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C65) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Others
 Fixed Sof: O10(0.5) C63A(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C64A(0.5)
 H64A(0.5) H64B(0.5) H64C(0.5) O11(0.5) C63B(0.5) H63D(0.5) H63E(0.5) H63F(0.5)
 C64B(0.5) H64D(0.5) H64E(0.5) H64F(0.5)
5.a Riding coordinates:
 O16(H16A)
5.b Rotating group:
 O14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C7(H7), C8(H8A), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19), C22(H22), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C41(H41),
  C42(H42), C44(H44), C45(H45), C47(H47), C49(H49), C50(H50), C51(H51),
 C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C37(H37A,H37B,H37C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C63A(H63A,H63B,H63C), C64A(H64A,H64B,H64C), C63B(H63D,H63E,H63F), C64B(H64D,
 H64E,H64F), C65(H65A,H65B,H65C)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O6(H6), O8(H8), O12(H12)
;
_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 1.696
_oxdiff_exptl_absorpt_empirical_full_min 0.719
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.88589(5) 0.26132(5) 0.07183(5) 0.02392(18) Uani 1 1 d . . . . .
O1 O 1.0471(3) -0.0294(3) -0.1621(2) 0.0366(9) Uani 1 1 d . . . . .
H1 H 1.0869 -0.0523 -0.1732 0.055 Uiso 1 1 calc GR . . . .
O2 O 1.0181(2) 0.2961(2) 0.1319(2) 0.0271(7) Uani 1 1 d . . . . .
O3 O 0.9035(3) 0.3334(2) -0.0104(2) 0.0302(7) Uani 1 1 d . . . . .
O4 O 0.8234(4) 0.6479(3) 0.2709(3) 0.0588(13) Uani 1 1 d . . . . .
H4 H 0.8127 0.6078 0.2977 0.088 Uiso 1 1 calc GR . . . .
N1 N 0.7622(3) 0.2009(3) 0.0016(3) 0.0287(9) Uani 1 1 d . . . . .
N2 N 0.6690(3) 0.1997(3) -0.0161(3) 0.0309(9) Uani 1 1 d . . . . .
N3 N 0.6220(3) 0.1337(3) -0.0734(3) 0.0360(10) Uani 1 1 d . . . . .
N4 N 0.6840(3) 0.0920(3) -0.0933(3) 0.0345(10) Uani 1 1 d . . . . .
N5 N 0.8595(3) 0.1196(3) -0.0408(2) 0.0277(9) Uani 1 1 d . . . . .
N6 N 0.9226(3) 0.1748(3) 0.0169(2) 0.0250(8) Uani 1 1 d . . . . .
N7 N 0.8560(3) 0.2124(3) 0.1647(2) 0.0262(8) Uani 1 1 d . . . . .
N8 N 0.8489(3) 0.1400(3) 0.2001(2) 0.0273(8) Uani 1 1 d . . . . .
N9 N 0.8249(3) 0.1526(3) 0.2683(3) 0.0308(9) Uani 1 1 d . . . . .
N10 N 0.8162(3) 0.2344(3) 0.2788(3) 0.0279(9) Uani 1 1 d . . . . .
N11 N 0.8381(3) 0.3519(3) 0.1942(3) 0.0275(9) Uani 1 1 d . . . . .
N12 N 0.8592(3) 0.3565(3) 0.1242(3) 0.0263(8) Uani 1 1 d . . . . .
C1 C 0.7696(4) 0.1351(3) -0.0456(3) 0.0288(10) Uani 1 1 d . . . . .
C2 C 1.0196(3) 0.1813(3) 0.0401(3) 0.0240(9) Uani 1 1 d . . . . .
C3 C 1.0668(3) 0.2482(3) 0.1060(3) 0.0251(9) Uani 1 1 d . . . . .
C4 C 1.1672(4) 0.2625(3) 0.1432(3) 0.0287(10) Uani 1 1 d . . . . .
H4A H 1.1984 0.3046 0.1876 0.034 Uiso 1 1 calc R . . . .
C5 C 1.2175(4) 0.2139(3) 0.1132(3) 0.0296(10) Uani 1 1 d . . . . .
H5 H 1.2830 0.2229 0.1388 0.036 Uiso 1 1 calc R . . . .
C6 C 1.1736(4) 0.1498(3) 0.0439(3) 0.0269(10) Uani 1 1 d . . . . .
C7 C 1.2301(4) 0.1051(3) 0.0127(3) 0.0300(10) Uani 1 1 d . . . . .
H7 H 1.2957 0.1158 0.0387 0.036 Uiso 1 1 calc R . . . .
C8 C 1.1893(4) 0.0458(3) -0.0561(3) 0.0311(11) Uani 1 1 d . . . . .
H8A H 1.2274 0.0172 -0.0771 0.037 Uiso 1 1 calc R . . . .
C9 C 1.0906(4) 0.0287(3) -0.0941(3) 0.0286(10) Uani 1 1 d . . . . .
C10 C 1.0322(4) 0.0710(3) -0.0645(3) 0.0284(10) Uani 1 1 d . . . . .
H10 H 0.9665 0.0588 -0.0906 0.034 Uiso 1 1 calc R . . . .
C11 C 1.0731(3) 0.1324(3) 0.0052(3) 0.0246(9) Uani 1 1 d . . . . .
C12 C 0.9236(10) 0.8578(6) 0.3311(8) 0.111(4) Uani 1 1 d D U . . .
H12A H 0.9780 0.8362 0.3289 0.166 Uiso 1 1 calc GR . . . .
H12B H 0.8765 0.8439 0.2785 0.166 Uiso 1 1 calc GR . . . .
H12C H 0.8957 0.8324 0.3720 0.166 Uiso 1 1 calc GR . . . .
C13 C 0.8697(4) 0.4272(3) 0.0840(3) 0.0305(11) Uani 1 1 d . . . . .
C14 C 0.8885(3) 0.4071(3) 0.0071(3) 0.0300(10) Uani 1 1 d . . . . .
C15 C 0.8895(4) 0.4680(4) -0.0500(4) 0.0338(11) Uani 1 1 d . . . . .
H15 H 0.8991 0.4551 -0.1009 0.041 Uiso 1 1 calc R . . . .
C16 C 0.8762(4) 0.5454(4) -0.0291(4) 0.0377(12) Uani 1 1 d . . . . .
H16 H 0.8749 0.5844 -0.0676 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8640(4) 0.5702(4) 0.0482(4) 0.0367(12) Uani 1 1 d . . . . .
C18 C 0.8541(4) 0.6525(4) 0.0674(4) 0.0443(14) Uani 1 1 d . . . . .
H18 H 0.8559 0.6910 0.0287 0.053 Uiso 1 1 calc R . . . .
C19 C 0.8419(5) 0.6776(4) 0.1414(5) 0.0505(16) Uani 1 1 d . . . . .
H19 H 0.8363 0.7327 0.1528 0.061 Uiso 1 1 calc R . . . .
C20 C 0.8378(5) 0.6195(4) 0.2003(4) 0.0457(14) Uani 1 1 d . . . . .
C22 C 0.8464(4) 0.5368(4) 0.1834(4) 0.0363(12) Uani 1 1 d . . . . .
H22 H 0.8429 0.4986 0.2223 0.044 Uiso 1 1 calc R . . . .
C23 C 0.8603(4) 0.5109(3) 0.1080(4) 0.0326(11) Uani 1 1 d . . . . .
C63 C 0.8363(3) 0.2694(3) 0.2138(3) 0.0257(10) Uani 1 1 d . . . . .
Co3 Co 0.36394(5) 0.51298(5) 0.27668(4) 0.02145(18) Uani 1 1 d . . . . .
Co2 Co 0.63427(6) 0.78256(5) 0.51858(4) 0.02381(18) Uani 1 1 d . . . . .
O5 O 0.2300(2) 0.4581(2) 0.2485(2) 0.0269(7) Uani 1 1 d . . . . .
O6 O 0.2529(3) 0.7637(3) 0.5831(3) 0.0424(10) Uani 1 1 d . . . . .
H6 H 0.2238 0.7655 0.6180 0.064 Uiso 1 1 calc GR . . . .
O7 O 0.3417(2) 0.5865(2) 0.1947(2) 0.0254(7) Uani 1 1 d . . . . .
O8 O 0.4339(3) 0.2481(2) -0.0497(2) 0.0351(8) Uani 1 1 d . . . . .
H8 H 0.4522 0.2314 -0.0050 0.053 Uiso 1 1 calc GR . . . .
O14 O 0.6977(3) 0.8698(3) 0.4512(2) 0.0399(9) Uani 1 1 d . . . . .
H14A H 0.6542 0.8870 0.4179 0.060 Uiso 1 1 d GR . . . .
H14B H 0.7324 0.9147 0.4830 0.060 Uiso 1 1 d GR . . . .
N13 N 0.3919(3) 0.4220(3) 0.3390(2) 0.0240(8) Uani 1 1 d . . . . .
N14 N 0.3929(3) 0.3930(3) 0.4112(2) 0.0240(8) Uani 1 1 d . . . . .
N15 N 0.4121(3) 0.3174(3) 0.4064(2) 0.0252(8) Uani 1 1 d . . . . .
N16 N 0.4243(3) 0.2957(3) 0.3316(2) 0.0249(8) Uani 1 1 d . . . . .
N17 N 0.4119(3) 0.3722(3) 0.2110(2) 0.0232(8) Uani 1 1 d . . . . .
N18 N 0.3889(3) 0.4440(3) 0.1949(2) 0.0226(8) Uani 1 1 d . . . . .
N19 N 0.4894(3) 0.5870(3) 0.3224(2) 0.0252(8) Uani 1 1 d . . . . .
N20 N 0.5785(3) 0.6068(3) 0.3122(2) 0.0267(8) Uani 1 1 d . . . . .
N21 N 0.6315(3) 0.6712(3) 0.3677(3) 0.0286(9) Uani 1 1 d . . . . .
N22 N 0.5765(3) 0.6937(3) 0.4150(2) 0.0251(8) Uani 1 1 d . . . . .
N23 N 0.4051(3) 0.6409(3) 0.4068(2) 0.0244(8) Uani 1 1 d . . . . .
N24 N 0.3369(3) 0.5812(3) 0.3572(2) 0.0235(8) Uani 1 1 d . . . . .
N25 N 0.7772(3) 0.7672(3) 0.5746(3) 0.0303(9) Uani 1 1 d . . . . .
N26 N 0.8198(3) 0.8169(3) 0.6486(3) 0.0332(10) Uani 1 1 d . . . . .
N27 N 0.6865(3) 0.8687(3) 0.6246(3) 0.0295(9) Uani 1 1 d . . . . .
N28 N 0.5431(4) 0.9045(3) 0.5836(3) 0.0350(10) Uani 1 1 d . . . . .
N29 N 0.5214(3) 0.8451(3) 0.5162(3) 0.0322(9) Uani 1 1 d . . . . .
C25 C 0.4896(3) 0.6417(3) 0.3846(3) 0.0227(9) Uani 1 1 d . . . . .
C27 C 0.1875(4) 0.4922(3) 0.2946(3) 0.0272(10) Uani 1 1 d . . . . .
C28 C 0.0875(4) 0.4611(3) 0.2850(3) 0.0311(11) Uani 1 1 d . . . . .
H28 H 0.0507 0.4166 0.2442 0.037 Uiso 1 1 calc R . . . .
C29 C 0.0455(4) 0.4965(4) 0.3354(3) 0.0345(12) Uani 1 1 d . . . . .
H29 H -0.0198 0.4736 0.3297 0.041 Uiso 1 1 calc R . . . .
C30 C 0.0970(4) 0.5677(4) 0.3971(3) 0.0332(11) Uani 1 1 d . . . . .
C31 C 0.0499(4) 0.6028(4) 0.4471(4) 0.0399(13) Uani 1 1 d . . . . .
H31 H -0.0159 0.5805 0.4391 0.048 Uiso 1 1 calc R . . . .
C32 C 0.0999(4) 0.6699(4) 0.5080(4) 0.0410(13) Uani 1 1 d . . . . .
H32 H 0.0679 0.6932 0.5404 0.049 Uiso 1 1 calc R . . . .
C33 C 0.1990(4) 0.7024(4) 0.5205(3) 0.0352(12) Uani 1 1 d . . . . .
C34 C 0.2474(4) 0.6722(3) 0.4698(3) 0.0312(11) Uani 1 1 d . . . . .
H34 H 0.3124 0.6973 0.4766 0.037 Uiso 1 1 calc R . . . .
C35 C 0.1973(4) 0.6031(3) 0.4079(3) 0.0285(10) Uani 1 1 d . . . . .
C36 C 0.2427(3) 0.5630(3) 0.3567(3) 0.0255(10) Uani 1 1 d . . . . .
C38 C 0.4114(3) 0.3623(3) 0.2918(3) 0.0237(9) Uani 1 1 d . . . . .
C39 C 0.3785(3) 0.4753(3) 0.1213(3) 0.0223(9) Uani 1 1 d . . . . .
C40 C 0.3557(3) 0.5563(3) 0.1267(3) 0.0249(9) Uani 1 1 d . . . . .
C41 C 0.3489(4) 0.6030(3) 0.0584(3) 0.0267(10) Uani 1 1 d . . . . .
H41 H 0.3367 0.6568 0.0615 0.032 Uiso 1 1 calc R . . . .
C42 C 0.3604(4) 0.5682(3) -0.0121(3) 0.0278(10) Uani 1 1 d . . . . .
H42 H 0.3561 0.5996 -0.0566 0.033 Uiso 1 1 calc R . . . .
C43 C 0.3787(3) 0.4858(3) -0.0213(3) 0.0250(9) Uani 1 1 d . . . . .
C44 C 0.3866(4) 0.4512(3) -0.0957(3) 0.0274(10) Uani 1 1 d . . . . .
H44 H 0.3806 0.4829 -0.1400 0.033 Uiso 1 1 calc R . . . .
C45 C 0.4031(4) 0.3720(3) -0.1054(3) 0.0288(10) Uani 1 1 d . . . . .
H45 H 0.4064 0.3498 -0.1560 0.035 Uiso 1 1 calc R . . . .
C46 C 0.4148(4) 0.3247(3) -0.0384(3) 0.0269(10) Uani 1 1 d . . . . .
C47 C 0.4085(4) 0.3566(3) 0.0376(3) 0.0257(10) Uani 1 1 d . . . . .
H47 H 0.4171 0.3249 0.0820 0.031 Uiso 1 1 calc R . . . .
C48 C 0.3891(3) 0.4374(3) 0.0465(3) 0.0228(9) Uani 1 1 d . . . . .
C49 C 0.8376(4) 0.7215(4) 0.5660(4) 0.0402(13) Uani 1 1 d . . . . .
H49 H 0.8273 0.6816 0.5209 0.048 Uiso 1 1 calc R . . . .
C50 C 0.9198(4) 0.7413(5) 0.6341(4) 0.0478(15) Uani 1 1 d . . . . .
H50 H 0.9723 0.7174 0.6426 0.057 Uiso 1 1 calc R . . . .
C51 C 0.9069(4) 0.8024(5) 0.6846(4) 0.0462(15) Uani 1 1 d . . . . .
H51 H 0.9496 0.8294 0.7346 0.055 Uiso 1 1 calc R . . . .
C52 C 0.7718(4) 0.8733(4) 0.6760(3) 0.0335(11) Uani 1 1 d . . . . .
C53 C 0.8088(5) 0.9276(4) 0.7492(4) 0.0452(15) Uani 1 1 d . . . . .
H53 H 0.8691 0.9301 0.7844 0.054 Uiso 1 1 calc R . . . .
C54 C 0.7515(5) 0.9773(4) 0.7668(4) 0.0501(17) Uani 1 1 d . . . . .
H54 H 0.7732 1.0139 0.8157 0.060 Uiso 1 1 calc R . . . .
C55 C 0.6625(5) 0.9747(4) 0.7140(4) 0.0479(16) Uani 1 1 d . . . . .
H55 H 0.6247 1.0095 0.7258 0.058 Uiso 1 1 calc R . . . .
C56 C 0.6319(4) 0.9176(3) 0.6426(3) 0.0339(11) Uani 1 1 d . . . . .
C57 C 0.4701(5) 0.9433(4) 0.5795(4) 0.0445(15) Uani 1 1 d . . . . .
H57 H 0.4684 0.9854 0.6181 0.053 Uiso 1 1 calc R . . . .
C58 C 0.4011(5) 0.9095(4) 0.5096(5) 0.0477(16) Uani 1 1 d . . . . .
H58 H 0.3424 0.9232 0.4905 0.057 Uiso 1 1 calc R . . . .
C60 C 0.4361(4) 0.8487(4) 0.4705(4) 0.0394(13) Uani 1 1 d . . . . .
H60 H 0.4035 0.8162 0.4200 0.047 Uiso 1 1 calc R . . . .
S1 S 0.25367(14) 0.54772(16) 0.61557(13) 0.0692(6) Uani 1 1 d . . . . .
O9 O 0.1906(4) 0.4652(5) 0.6251(3) 0.0761(18) Uani 1 1 d . . . . .
C21 C 0.3386(6) 0.5858(6) 0.7121(5) 0.064(2) Uani 1 1 d . . . . .
H21A H 0.3060 0.5990 0.7513 0.097 Uiso 1 1 calc GR . . . .
H21B H 0.3848 0.6365 0.7072 0.097 Uiso 1 1 calc GR . . . .
H21C H 0.3713 0.5427 0.7301 0.097 Uiso 1 1 calc GR . . . .
C24 C 0.3359(6) 0.5246(6) 0.5628(5) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.3732 0.4901 0.5937 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.3782 0.5771 0.5565 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.3006 0.4941 0.5095 0.091 Uiso 1 1 calc GR . . . .
S2 S 0.56622(10) 0.17510(9) 0.14224(8) 0.0375(3) Uani 1 1 d . . . . .
O15 O 0.4700(3) 0.1817(3) 0.0909(3) 0.0463(10) Uani 1 1 d . . . . .
C26 C 0.5764(6) 0.0724(5) 0.1108(5) 0.0553(17) Uani 1 1 d . . . . .
H26A H 0.5205 0.0298 0.1136 0.083 Uiso 1 1 calc GR . . . .
H26B H 0.6331 0.0616 0.1464 0.083 Uiso 1 1 calc GR . . . .
H26C H 0.5812 0.0700 0.0554 0.083 Uiso 1 1 calc GR . . . .
C37 C 0.5470(5) 0.1527(5) 0.2399(4) 0.0554(17) Uani 1 1 d . . . . .
H37A H 0.5332 0.2011 0.2650 0.083 Uiso 1 1 calc GR . . . .
H37B H 0.6039 0.1415 0.2747 0.083 Uiso 1 1 calc GR . . . .
H37C H 0.4935 0.1035 0.2322 0.083 Uiso 1 1 calc GR . . . .
S3 S 0.5707(2) 0.89421(13) 0.23802(12) 0.0843(8) Uani 1 1 d D . . . .
O13 O 0.5880(6) 0.9217(4) 0.3262(3) 0.084(2) Uani 1 1 d . . . . .
C59 C 0.5024(7) 0.7865(4) 0.2213(5) 0.074(3) Uani 1 1 d D . . . .
H59A H 0.5402 0.7521 0.2521 0.111 Uiso 1 1 calc GR . . . .
H59B H 0.4847 0.7660 0.1639 0.111 Uiso 1 1 calc GR . . . .
H59C H 0.4452 0.7827 0.2390 0.111 Uiso 1 1 calc GR . . . .
C61 C 0.6816(8) 0.8764(12) 0.2274(8) 0.177(9) Uani 1 1 d D . . . .
H61A H 0.7301 0.9298 0.2394 0.266 Uiso 1 1 calc GR . . . .
H61B H 0.6725 0.8522 0.1721 0.266 Uiso 1 1 calc GR . . . .
H61C H 0.7019 0.8376 0.2649 0.266 Uiso 1 1 calc GR . . . .
S4 S 0.8171(2) 0.19714(17) 0.75419(15) 0.0924(8) Uani 1 1 d D . . . .
O10 O 0.7828(12) 0.1700(9) 0.6634(5) 0.090(4) Uani 0.5 1 d D . P A 1
C63A C 0.7389(13) 0.2484(12) 0.7877(11) 0.078(5) Uani 0.5 1 d D . P A 1
H63A H 0.7265 0.2923 0.7537 0.117 Uiso 0.5 1 calc GR . P A 1
H63B H 0.7682 0.2735 0.8437 0.117 Uiso 0.5 1 calc GR . P A 1
H63C H 0.6792 0.2072 0.7839 0.117 Uiso 0.5 1 calc GR . P A 1
C64A C 0.9147(12) 0.2902(9) 0.7644(14) 0.089(6) Uani 0.5 1 d D U P A 1
H64A H 0.9662 0.2740 0.7482 0.133 Uiso 0.5 1 calc GR . P A 1
H64B H 0.9377 0.3159 0.8206 0.133 Uiso 0.5 1 calc GR . P A 1
H64C H 0.8925 0.3306 0.7298 0.133 Uiso 0.5 1 calc GR . P A 1
O11 O 0.8710(17) 0.2008(14) 0.6896(11) 0.146(8) Uani 0.5 1 d D . P A 2
C63B C 0.6991(7) 0.1952(12) 0.7029(9) 0.066(4) Uani 0.5 1 d D . P A 2
H63D H 0.6968 0.2135 0.6496 0.098 Uiso 0.5 1 calc GR . P A 2
H63E H 0.6762 0.2330 0.7339 0.098 Uiso 0.5 1 calc GR . P A 2
H63F H 0.6590 0.1381 0.6967 0.098 Uiso 0.5 1 calc GR . P A 2
C64B C 0.8616(13) 0.3089(6) 0.7941(11) 0.072(4) Uani 0.5 1 d D U P A 2
H64D H 0.9243 0.3185 0.8322 0.107 Uiso 0.5 1 calc GR . P A 2
H64E H 0.8182 0.3251 0.8217 0.107 Uiso 0.5 1 calc GR . P A 2
H64F H 0.8658 0.3425 0.7496 0.107 Uiso 0.5 1 calc GR . P A 2
O12 O 0.8420(7) 0.0257(7) 0.5640(6) 0.129(3) Uani 1 1 d D U . . .
H12 H 0.8649 0.0609 0.6051 0.194 Uiso 1 1 calc GR . . . .
C65 C 0.9182(7) 0.0142(7) 0.5293(7) 0.089(3) Uani 1 1 d D U . . .
H65A H 0.9227 0.0509 0.4871 0.134 Uiso 1 1 calc GR . . . .
H65B H 0.9042 -0.0443 0.5061 0.134 Uiso 1 1 calc GR . . . .
H65C H 0.9783 0.0284 0.5716 0.134 Uiso 1 1 calc GR . . . .
O16 O 0.9560(9) 0.9531(6) 0.3527(7) 0.156(4) Uani 1 1 d D U . . .
H16A H 0.9575 0.9759 0.3089 0.188 Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
O2 Co1 O3 93.32(15) . . ?
O2 Co1 N1 165.10(17) . . ?
O2 Co1 N6 84.77(16) . . ?
O2 Co1 N7 89.51(16) . . ?
O2 Co1 N12 91.73(16) . . ?
O3 Co1 N1 89.59(17) . . ?
O3 Co1 N7 164.94(17) . . ?
O3 Co1 N12 84.78(17) . . ?
N6 Co1 O3 90.74(16) . . ?
N6 Co1 N1 80.58(17) . . ?
N6 Co1 N7 104.25(18) . . ?
N6 Co1 N12 174.15(18) . . ?
N7 Co1 N1 91.46(18) . . ?
N7 Co1 N12 80.35(18) . . ?
N12 Co1 N1 103.09(18) . . ?
C9 O1 H1 109.5 . . ?
C3 O2 Co1 110.8(3) . . ?
C14 O3 Co1 111.0(3) . . ?
C20 O4 H4 109.5 . . ?
N2 N1 Co1 142.1(4) . . ?
N2 N1 C1 107.1(4) . . ?
C1 N1 Co1 110.7(3) . . ?
N1 N2 N3 106.9(4) . . ?
N2 N3 N4 110.8(4) . . ?
C1 N4 N3 104.0(4) . . ?
N6 N5 C1 107.2(4) . . ?
N5 N6 Co1 120.7(3) . . ?
N5 N6 C2 125.3(4) . . ?
C2 N6 Co1 113.8(3) . . ?
N8 N7 Co1 142.0(3) . . ?
C63 N7 Co1 111.2(3) . . ?
C63 N7 N8 106.8(4) . . ?
N9 N8 N7 108.2(4) . . ?
N8 N9 N10 109.9(4) . . ?
C63 N10 N9 104.7(4) . . ?
N12 N11 C63 106.8(4) . . ?
N11 N12 Co1 120.7(3) . . ?
N11 N12 C13 125.5(4) . . ?
C13 N12 Co1 113.8(3) . . ?
N1 C1 N5 120.6(5) . . ?
N4 C1 N1 111.1(5) . . ?
N4 C1 N5 128.3(5) . . ?
N6 C2 C3 110.1(4) . . ?
N6 C2 C11 128.4(4) . . ?
C3 C2 C11 121.5(4) . . ?
O2 C3 C2 120.2(4) . . ?
O2 C3 C4 120.3(4) . . ?
C4 C3 C2 119.5(4) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 C11 119.7(5) . . ?
C11 C6 C5 120.2(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8A 120.2 . . ?
C7 C8 C9 119.6(5) . . ?
C9 C8 H8A 120.2 . . ?
O1 C9 C8 121.6(4) . . ?
O1 C9 C10 117.0(5) . . ?
C10 C9 C8 121.4(5) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C2 116.7(4) . . ?
C10 C11 C2 124.3(4) . . ?
C10 C11 C6 119.0(4) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O16 C12 H12A 109.5 . . ?
O16 C12 H12B 109.5 . . ?
O16 C12 H12C 109.5 . . ?
N12 C13 C14 109.8(5) . . ?
N12 C13 C23 128.6(5) . . ?
C14 C13 C23 121.5(5) . . ?
O3 C14 C13 120.2(5) . . ?
O3 C14 C15 120.1(5) . . ?
C15 C14 C13 119.7(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(5) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.4(5) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C23 120.4(5) . . ?
C18 C17 C16 120.8(6) . . ?
C18 C17 C23 118.8(6) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(6) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(6) . . ?
C20 C19 H19 120.1 . . ?
O4 C20 C19 116.4(6) . . ?
O4 C20 C22 123.3(6) . . ?
C22 C20 C19 120.3(6) . . ?
C20 C22 H22 119.8 . . ?
C20 C22 C23 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C17 C23 C13 116.0(5) . . ?
C22 C23 C13 125.0(5) . . ?
C22 C23 C17 119.1(5) . . ?
N7 C63 N11 120.9(4) . . ?
N10 C63 N7 110.5(4) . . ?
N10 C63 N11 128.6(4) . . ?
O5 Co3 N13 90.26(16) . . ?
O5 Co3 N19 165.62(16) . . ?
O7 Co3 O5 90.58(15) . . ?
O7 Co3 N13 166.08(15) . . ?
O7 Co3 N18 85.10(15) . . ?
O7 Co3 N19 88.78(16) . . ?
N18 Co3 O5 94.38(16) . . ?
N18 Co3 N13 80.99(16) . . ?
N18 Co3 N19 99.87(17) . . ?
N19 Co3 N13 93.80(17) . . ?
N24 Co3 O5 84.76(16) . . ?
N24 Co3 O7 94.62(16) . . ?
N24 Co3 N13 99.29(17) . . ?
N24 Co3 N18 179.09(17) . . ?
N24 Co3 N19 80.98(17) . . ?
O14 Co2 N15 170.85(17) . 2_666 ?
O14 Co2 N25 87.21(17) . . ?
O14 Co2 N27 92.32(17) . . ?
O14 Co2 N29 92.38(18) . . ?
N22 Co2 O14 90.21(16) . . ?
N22 Co2 N15 89.43(16) . 2_666 ?
N22 Co2 N25 106.23(16) . . ?
N22 Co2 N27 177.15(17) . . ?
N22 Co2 N29 102.80(17) . . ?
N25 Co2 N15 84.11(16) . 2_666 ?
N27 Co2 N15 88.28(16) . 2_666 ?
N27 Co2 N25 75.20(17) . . ?
N27 Co2 N29 75.80(18) . . ?
N29 Co2 N15 96.61(16) . 2_666 ?
N29 Co2 N25 150.96(17) . . ?
C27 O5 Co3 111.0(3) . . ?
C33 O6 H6 109.5 . . ?
C40 O7 Co3 110.5(3) . . ?
C46 O8 H8 109.5 . . ?
Co2 O14 H14A 109.6 . . ?
Co2 O14 H14B 109.6 . . ?
H14A O14 H14B 104.3 . . ?
N14 N13 Co3 142.6(3) . . ?
N14 N13 C38 107.2(4) . . ?
C38 N13 Co3 110.0(3) . . ?
N15 N14 N13 106.6(4) . . ?
N14 N15 Co2 122.4(3) . 2_666 ?
N14 N15 N16 111.9(4) . . ?
N16 N15 Co2 120.4(3) . 2_666 ?
C38 N16 N15 103.1(4) . . ?
N18 N17 C38 107.1(4) . . ?
N17 N18 Co3 120.5(3) . . ?
N17 N18 C39 125.4(4) . . ?
C39 N18 Co3 114.1(3) . . ?
N20 N19 Co3 142.2(3) . . ?
N20 N19 C25 107.3(4) . . ?
C25 N19 Co3 110.5(3) . . ?
N21 N20 N19 107.9(4) . . ?
N20 N21 N22 109.3(4) . . ?
N21 N22 Co2 122.6(3) . . ?
C25 N22 Co2 131.5(3) . . ?
C25 N22 N21 105.5(4) . . ?
N24 N23 C25 106.8(4) . . ?
N23 N24 Co3 120.7(3) . . ?
N23 N24 C36 124.7(4) . . ?
C36 N24 Co3 114.5(3) . . ?
N26 N25 Co2 112.1(3) . . ?
C49 N25 Co2 142.3(4) . . ?
C49 N25 N26 105.4(4) . . ?
N25 N26 C52 119.1(4) . . ?
C51 N26 N25 110.9(5) . . ?
C51 N26 C52 130.0(5) . . ?
C52 N27 Co2 120.7(4) . . ?
C52 N27 C56 119.8(5) . . ?
C56 N27 Co2 119.5(4) . . ?
N29 N28 C56 118.9(4) . . ?
C57 N28 N29 110.7(5) . . ?
C57 N28 C56 130.4(5) . . ?
N28 N29 Co2 112.4(3) . . ?
C60 N29 Co2 142.0(4) . . ?
C60 N29 N28 105.6(5) . . ?
N19 C25 N23 121.0(4) . . ?
N22 C25 N19 110.1(4) . . ?
N22 C25 N23 128.9(4) . . ?
O5 C27 C28 121.0(4) . . ?
O5 C27 C36 119.8(4) . . ?
C28 C27 C36 119.2(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 123.0(5) . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 C35 119.5(5) . . ?
C35 C30 C29 119.6(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.3(5) . . ?
C33 C32 H32 120.3 . . ?
O6 C33 C32 121.9(5) . . ?
O6 C33 C34 116.7(5) . . ?
C34 C33 C32 121.4(5) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C36 117.2(4) . . ?
C34 C35 C30 119.0(5) . . ?
C34 C35 C36 123.7(5) . . ?
N24 C36 C27 109.9(4) . . ?
N24 C36 C35 129.1(4) . . ?
C27 C36 C35 121.0(4) . . ?
N13 C38 N17 121.3(4) . . ?
N16 C38 N13 111.3(4) . . ?
N16 C38 N17 127.4(4) . . ?
N18 C39 C40 110.1(4) . . ?
N18 C39 C48 127.9(4) . . ?
C40 C39 C48 122.1(4) . . ?
O7 C40 C39 120.1(4) . . ?
O7 C40 C41 120.7(4) . . ?
C41 C40 C39 119.2(4) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.9(5) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 118.2 . . ?
C41 C42 C43 123.5(5) . . ?
C43 C42 H42 118.2 . . ?
C44 C43 C42 121.6(4) . . ?
C44 C43 C48 118.7(4) . . ?
C48 C43 C42 119.7(4) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(5) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.3(4) . . ?
C46 C45 H45 120.3 . . ?
O8 C46 C45 117.5(4) . . ?
O8 C46 C47 121.5(4) . . ?
C47 C46 C45 121.0(5) . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C43 C48 C39 116.4(4) . . ?
C47 C48 C39 123.9(4) . . ?
C47 C48 C43 119.7(4) . . ?
N25 C49 H49 124.6 . . ?
N25 C49 C50 110.8(6) . . ?
C50 C49 H49 124.6 . . ?
C49 C50 H50 127.1 . . ?
C51 C50 C49 105.8(5) . . ?
C51 C50 H50 127.1 . . ?
N26 C51 H51 126.5 . . ?
C50 C51 N26 107.1(5) . . ?
C50 C51 H51 126.5 . . ?
N27 C52 N26 112.8(4) . . ?
N27 C52 C53 123.1(6) . . ?
C53 C52 N26 124.1(5) . . ?
C52 C53 H53 121.9 . . ?
C54 C53 C52 116.3(6) . . ?
C54 C53 H53 121.9 . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 122.0(5) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 H55 121.5 . . ?
C54 C55 C56 117.0(6) . . ?
C56 C55 H55 121.5 . . ?
N27 C56 N28 113.4(5) . . ?
N27 C56 C55 121.7(6) . . ?
C55 C56 N28 124.9(5) . . ?
N28 C57 H57 126.2 . . ?
C58 C57 N28 107.5(6) . . ?
C58 C57 H57 126.2 . . ?
C57 C58 H58 127.0 . . ?
C57 C58 C60 106.0(5) . . ?
C60 C58 H58 127.0 . . ?
N29 C60 C58 110.2(6) . . ?
N29 C60 H60 124.9 . . ?
C58 C60 H60 124.9 . . ?
O9 S1 C21 106.8(4) . . ?
O9 S1 C24 107.9(4) . . ?
C21 S1 C24 97.0(4) . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O15 S2 C26 105.8(3) . . ?
O15 S2 C37 104.4(3) . . ?
C26 S2 C37 97.0(4) . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C37 H37A 109.5 . . ?
S2 C37 H37B 109.5 . . ?
S2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 S3 C59 105.5(4) . . ?
O13 S3 C61 105.9(5) . . ?
C59 S3 C61 98.4(7) . . ?
S3 C59 H59A 109.5 . . ?
S3 C59 H59B 109.5 . . ?
S3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S3 C61 H61A 109.5 . . ?
S3 C61 H61B 109.5 . . ?
S3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O10 S4 C63A 111.6(9) . . ?
O10 S4 C64A 103.3(10) . . ?
C63A S4 C64A 97.6(10) . . ?
O11 S4 C63B 106.2(11) . . ?
O11 S4 C64B 96.4(11) . . ?
C63B S4 C64B 99.6(9) . . ?
S4 C63A H63A 109.5 . . ?
S4 C63A H63B 109.5 . . ?
S4 C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
S4 C64A H64A 109.5 . . ?
S4 C64A H64B 109.5 . . ?
S4 C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
S4 C63B H63D 109.5 . . ?
S4 C63B H63E 109.5 . . ?
S4 C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
S4 C64B H64D 109.5 . . ?
S4 C64B H64E 109.5 . . ?
S4 C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C65 O12 H12 109.5 . . ?
O12 C65 H65A 109.5 . . ?
O12 C65 H65B 109.5 . . ?
O12 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C12 O16 H16A 108.4 . . ?
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 O2 1.897(3) . ?
Co1 O3 1.895(4) . ?
Co1 N1 1.913(4) . ?
Co1 N6 1.899(4) . ?
Co1 N7 1.905(4) . ?
Co1 N12 1.907(4) . ?
O1 H1 0.8200 . ?
O1 C9 1.360(6) . ?
O2 C3 1.306(6) . ?
O3 C14 1.297(6) . ?
O4 H4 0.8200 . ?
O4 C20 1.345(8) . ?
N1 N2 1.331(6) . ?
N1 C1 1.341(7) . ?
N2 N3 1.328(7) . ?
N3 N4 1.357(7) . ?
N4 C1 1.323(7) . ?
N5 N6 1.295(6) . ?
N5 C1 1.397(6) . ?
N6 C2 1.368(6) . ?
N7 N8 1.340(6) . ?
N7 C63 1.341(6) . ?
N8 N9 1.315(6) . ?
N9 N10 1.366(6) . ?
N10 C63 1.333(6) . ?
N11 N12 1.304(6) . ?
N11 C63 1.390(6) . ?
N12 C13 1.361(7) . ?
C2 C3 1.424(7) . ?
C2 C11 1.445(7) . ?
C3 C4 1.418(7) . ?
C4 H4A 0.9300 . ?
C4 C5 1.364(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.429(7) . ?
C6 C7 1.406(7) . ?
C6 C11 1.420(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(7) . ?
C8 H8A 0.9300 . ?
C8 C9 1.395(7) . ?
C9 C10 1.390(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.406(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 O16 1.4984(10) . ?
C13 C14 1.438(8) . ?
C13 C23 1.441(8) . ?
C14 C15 1.418(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.356(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.418(9) . ?
C17 C18 1.405(8) . ?
C17 C23 1.434(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.411(10) . ?
C20 C22 1.395(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(8) . ?
Co3 O5 1.899(3) . ?
Co3 O7 1.893(3) . ?
Co3 N13 1.919(4) . ?
Co3 N18 1.896(4) . ?
Co3 N19 1.902(4) . ?
Co3 N24 1.890(4) . ?
Co2 O14 2.069(4) . ?
Co2 N15 2.204(4) 2_666 ?
Co2 N22 2.066(4) . ?
Co2 N25 2.167(4) . ?
Co2 N27 2.072(4) . ?
Co2 N29 2.142(4) . ?
O5 C27 1.298(6) . ?
O6 H6 0.8200 . ?
O6 C33 1.354(7) . ?
O7 C40 1.310(6) . ?
O8 H8 0.8200 . ?
O8 C46 1.350(6) . ?
O14 H14A 0.8526 . ?
O14 H14B 0.8527 . ?
N13 N14 1.332(5) . ?
N13 C38 1.351(6) . ?
N14 N15 1.323(6) . ?
N15 Co2 2.204(4) 2_666 ?
N15 N16 1.365(5) . ?
N16 C38 1.329(6) . ?
N17 N18 1.309(6) . ?
N17 C38 1.388(6) . ?
N18 C39 1.359(6) . ?
N19 N20 1.342(6) . ?
N19 C25 1.339(6) . ?
N20 N21 1.314(6) . ?
N21 N22 1.372(6) . ?
N22 C25 1.320(6) . ?
N23 N24 1.298(6) . ?
N23 C25 1.397(6) . ?
N24 C36 1.356(6) . ?
N25 N26 1.368(6) . ?
N25 C49 1.318(7) . ?
N26 C51 1.359(7) . ?
N26 C52 1.409(7) . ?
N27 C52 1.323(7) . ?
N27 C56 1.332(7) . ?
N28 N29 1.373(6) . ?
N28 C56 1.398(8) . ?
N28 C57 1.361(7) . ?
N29 C60 1.320(7) . ?
C27 C28 1.414(7) . ?
C27 C36 1.444(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.354(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.435(8) . ?
C30 C31 1.402(7) . ?
C30 C35 1.423(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(8) . ?
C33 C34 1.388(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.411(7) . ?
C35 C36 1.440(7) . ?
C39 C40 1.433(7) . ?
C39 C48 1.440(6) . ?
C40 C41 1.411(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.429(7) . ?
C43 C44 1.398(7) . ?
C43 C48 1.421(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.401(7) . ?
C46 C47 1.395(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.412(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.407(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.354(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.373(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.389(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.341(10) . ?
C58 H58 0.9300 . ?
C58 C60 1.422(9) . ?
C60 H60 0.9300 . ?
S1 O9 1.484(7) . ?
S1 C21 1.766(9) . ?
S1 C24 1.779(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S2 O15 1.500(4) . ?
S2 C26 1.771(7) . ?
S2 C37 1.791(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
S3 O13 1.476(6) . ?
S3 C59 1.768(7) . ?
S3 C61 1.785(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
S4 O10 1.498(8) . ?
S4 C63A 1.759(7) . ?
S4 C64A 1.795(7) . ?
S4 O11 1.509(15) . ?
S4 C63B 1.736(8) . ?
S4 C64B 1.802(8) . ?
C63A H63A 0.9600 . ?
C63A H63B 0.9600 . ?
C63A H63C 0.9600 . ?
C64A H64A 0.9600 . ?
C64A H64B 0.9600 . ?
C64A H64C 0.9600 . ?
C63B H63D 0.9600 . ?
C63B H63E 0.9600 . ?
C63B H63F 0.9600 . ?
C64B H64D 0.9600 . ?
C64B H64E 0.9600 . ?
C64B H64F 0.9600 . ?
O12 H12 0.8200 . ?
O12 C65 1.444(8) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
O16 H16A 0.8500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C3 C2 0.9(5) . . . . ?
Co1 O2 C3 C4 -179.3(4) . . . . ?
Co1 O3 C14 C13 4.9(6) . . . . ?
Co1 O3 C14 C15 -174.4(4) . . . . ?
Co1 N1 N2 N3 -177.8(4) . . . . ?
Co1 N1 C1 N4 178.8(3) . . . . ?
Co1 N1 C1 N5 -1.5(6) . . . . ?
Co1 N6 C2 C3 5.3(5) . . . . ?
Co1 N6 C2 C11 -172.9(4) . . . . ?
Co1 N7 N8 N9 179.0(4) . . . . ?
Co1 N7 C63 N10 -179.6(3) . . . . ?
Co1 N7 C63 N11 0.6(6) . . . . ?
Co1 N12 C13 C14 6.1(5) . . . . ?
Co1 N12 C13 C23 -176.5(4) . . . . ?
O1 C9 C10 C11 -179.4(4) . . . . ?
O2 Co1 O3 C14 -92.3(3) . . . . ?
O2 Co1 N6 N5 -179.8(4) . . . . ?
O2 Co1 N6 C2 -4.1(3) . . . . ?
O2 C3 C4 C5 -177.4(5) . . . . ?
O3 Co1 O2 C3 -88.7(3) . . . . ?
O3 Co1 N6 N5 -86.5(4) . . . . ?
O3 Co1 N6 C2 89.1(3) . . . . ?
O3 C14 C15 C16 -178.2(5) . . . . ?
O4 C20 C22 C23 179.3(6) . . . . ?
N1 Co1 O2 C3 12.3(8) . . . . ?
N1 Co1 O3 C14 102.3(3) . . . . ?
N1 Co1 N6 N5 2.9(4) . . . . ?
N1 Co1 N6 C2 178.6(4) . . . . ?
N1 N2 N3 N4 -0.1(6) . . . . ?
N2 N1 C1 N4 0.3(6) . . . . ?
N2 N1 C1 N5 -179.9(4) . . . . ?
N2 N3 N4 C1 0.2(6) . . . . ?
N3 N4 C1 N1 -0.3(6) . . . . ?
N3 N4 C1 N5 179.9(5) . . . . ?
N5 N6 C2 C3 -179.2(4) . . . . ?
N5 N6 C2 C11 2.5(8) . . . . ?
N6 Co1 O2 C3 1.8(3) . . . . ?
N6 Co1 O3 C14 -177.1(3) . . . . ?
N6 N5 C1 N1 3.6(6) . . . . ?
N6 N5 C1 N4 -176.7(5) . . . . ?
N6 C2 C3 O2 -4.2(6) . . . . ?
N6 C2 C3 C4 176.0(4) . . . . ?
N6 C2 C11 C6 -177.2(5) . . . . ?
N6 C2 C11 C10 4.1(8) . . . . ?
N7 Co1 O2 C3 106.1(3) . . . . ?
N7 Co1 O3 C14 8.2(8) . . . . ?
N7 Co1 N6 N5 92.0(4) . . . . ?
N7 Co1 N6 C2 -92.3(3) . . . . ?
N7 N8 N9 N10 -0.3(5) . . . . ?
N8 N7 C63 N10 -0.5(5) . . . . ?
N8 N7 C63 N11 179.7(4) . . . . ?
N8 N9 N10 C63 -0.1(5) . . . . ?
N9 N10 C63 N7 0.4(5) . . . . ?
N9 N10 C63 N11 -179.9(5) . . . . ?
N11 N12 C13 C14 -177.3(4) . . . . ?
N11 N12 C13 C23 0.0(8) . . . . ?
N12 Co1 O2 C3 -173.5(3) . . . . ?
N12 Co1 O3 C14 -0.9(3) . . . . ?
N12 N11 C63 N7 1.2(6) . . . . ?
N12 N11 C63 N10 -178.6(5) . . . . ?
N12 C13 C14 O3 -7.5(6) . . . . ?
N12 C13 C14 C15 171.8(4) . . . . ?
N12 C13 C23 C17 -172.7(5) . . . . ?
N12 C13 C23 C22 6.0(9) . . . . ?
C1 N1 N2 N3 -0.1(5) . . . . ?
C1 N5 N6 Co1 -4.1(5) . . . . ?
C1 N5 N6 C2 -179.3(4) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C3 C2 C11 C6 4.7(7) . . . . ?
C3 C2 C11 C10 -174.0(5) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C4 C5 C6 C7 176.3(5) . . . . ?
C4 C5 C6 C11 -2.2(8) . . . . ?
C5 C6 C7 C8 -177.3(5) . . . . ?
C5 C6 C11 C2 -0.9(7) . . . . ?
C5 C6 C11 C10 177.9(5) . . . . ?
C6 C7 C8 C9 -1.2(8) . . . . ?
C7 C6 C11 C2 -179.4(5) . . . . ?
C7 C6 C11 C10 -0.6(7) . . . . ?
C7 C8 C9 O1 -180.0(5) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C2 178.7(5) . . . . ?
C9 C10 C11 C6 0.0(7) . . . . ?
C11 C2 C3 O2 174.2(4) . . . . ?
C11 C2 C3 C4 -5.6(7) . . . . ?
C11 C6 C7 C8 1.3(8) . . . . ?
C13 C14 C15 C16 2.5(7) . . . . ?
C14 C13 C23 C17 4.3(7) . . . . ?
C14 C13 C23 C22 -176.9(5) . . . . ?
C14 C15 C16 C17 1.9(8) . . . . ?
C15 C16 C17 C18 177.6(5) . . . . ?
C15 C16 C17 C23 -3.3(8) . . . . ?
C16 C17 C18 C19 179.7(6) . . . . ?
C16 C17 C23 C13 0.0(7) . . . . ?
C16 C17 C23 C22 -178.8(5) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
C18 C17 C23 C13 179.2(5) . . . . ?
C18 C17 C23 C22 0.3(8) . . . . ?
C18 C19 C20 O4 -178.5(6) . . . . ?
C18 C19 C20 C22 0.1(10) . . . . ?
C19 C20 C22 C23 0.8(9) . . . . ?
C20 C22 C23 C13 -179.7(5) . . . . ?
C20 C22 C23 C17 -1.0(8) . . . . ?
C23 C13 C14 O3 175.0(4) . . . . ?
C23 C13 C14 C15 -5.7(7) . . . . ?
C23 C17 C18 C19 0.5(9) . . . . ?
C63 N7 N8 N9 0.5(5) . . . . ?
C63 N11 N12 Co1 -2.6(5) . . . . ?
C63 N11 N12 C13 -178.8(4) . . . . ?
Co3 O5 C27 C28 -179.6(4) . . . . ?
Co3 O5 C27 C36 0.5(6) . . . . ?
Co3 O7 C40 C39 3.5(5) . . . . ?
Co3 O7 C40 C41 -176.2(4) . . . . ?
Co3 N13 N14 N15 173.4(4) . . . . ?
Co3 N13 C38 N16 -175.6(3) . . . . ?
Co3 N13 C38 N17 1.5(6) . . . . ?
Co3 N18 C39 C40 3.0(5) . . . . ?
Co3 N18 C39 C48 -177.9(4) . . . . ?
Co3 N19 N20 N21 176.8(4) . . . . ?
Co3 N19 C25 N22 -179.0(3) . . . . ?
Co3 N19 C25 N23 -1.4(5) . . . . ?
Co3 N24 C36 C27 2.0(5) . . . . ?
Co3 N24 C36 C35 -178.7(4) . . . . ?
Co2 N15 N16 C38 154.8(3) 2_666 . . . ?
Co2 N22 C25 N19 -171.3(3) . . . . ?
Co2 N22 C25 N23 11.4(8) . . . . ?
Co2 N25 N26 C51 176.5(4) . . . . ?
Co2 N25 N26 C52 -3.9(6) . . . . ?
Co2 N25 C49 C50 -173.5(5) . . . . ?
Co2 N27 C52 N26 1.8(6) . . . . ?
Co2 N27 C52 C53 -177.7(4) . . . . ?
Co2 N27 C56 N28 -1.2(6) . . . . ?
Co2 N27 C56 C55 178.2(4) . . . . ?
Co2 N29 C60 C58 -179.1(5) . . . . ?
O5 Co3 O7 C40 -95.6(3) . . . . ?
O5 Co3 N18 N17 -89.5(4) . . . . ?
O5 Co3 N18 C39 89.1(3) . . . . ?
O5 Co3 N24 N23 179.6(4) . . . . ?
O5 Co3 N24 C36 -1.5(3) . . . . ?
O5 C27 C28 C29 178.3(5) . . . . ?
O5 C27 C36 N24 -1.7(7) . . . . ?
O5 C27 C36 C35 178.9(5) . . . . ?
O6 C33 C34 C35 174.5(5) . . . . ?
O7 Co3 O5 C27 -94.1(3) . . . . ?
O7 Co3 N18 N17 -179.7(4) . . . . ?
O7 Co3 N18 C39 -1.1(3) . . . . ?
O7 Co3 N24 N23 -90.3(4) . . . . ?
O7 Co3 N24 C36 88.7(4) . . . . ?
O7 C40 C41 C42 -177.6(4) . . . . ?
O8 C46 C47 C48 179.5(5) . . . . ?
N13 Co3 O5 C27 99.8(3) . . . . ?
N13 Co3 O7 C40 -2.2(8) . . . . ?
N13 Co3 N18 N17 0.1(3) . . . . ?
N13 Co3 N18 C39 178.7(3) . . . . ?
N13 Co3 N24 N23 90.2(4) . . . . ?
N13 Co3 N24 C36 -90.9(4) . . . . ?
N13 N14 N15 Co2 -154.0(3) . . . 2_666 ?
N13 N14 N15 N16 0.2(5) . . . . ?
N14 N13 C38 N16 0.3(5) . . . . ?
N14 N13 C38 N17 177.4(4) . . . . ?
N14 N15 N16 C38 0.0(5) . . . . ?
N15 N16 C38 N13 -0.2(5) . . . . ?
N15 N16 C38 N17 -177.1(5) . . . . ?
N17 N18 C39 C40 -178.5(4) . . . . ?
N17 N18 C39 C48 0.7(8) . . . . ?
N18 Co3 O5 C27 -179.2(3) . . . . ?
N18 Co3 O7 C40 -1.3(3) . . . . ?
N18 N17 C38 N13 -1.4(6) . . . . ?
N18 N17 C38 N16 175.1(5) . . . . ?
N18 C39 C40 O7 -4.4(6) . . . . ?
N18 C39 C40 C41 175.3(4) . . . . ?
N18 C39 C48 C43 -177.1(4) . . . . ?
N18 C39 C48 C47 3.1(8) . . . . ?
N19 Co3 O5 C27 -6.7(8) . . . . ?
N19 Co3 O7 C40 98.7(3) . . . . ?
N19 Co3 N18 N17 92.4(4) . . . . ?
N19 Co3 N18 C39 -89.0(3) . . . . ?
N19 Co3 N24 N23 -2.2(4) . . . . ?
N19 Co3 N24 C36 176.7(4) . . . . ?
N19 N20 N21 N22 0.1(5) . . . . ?
N20 N19 C25 N22 -1.6(5) . . . . ?
N20 N19 C25 N23 175.9(4) . . . . ?
N20 N21 N22 Co2 172.7(3) . . . . ?
N20 N21 N22 C25 -1.1(5) . . . . ?
N21 N22 C25 N19 1.6(5) . . . . ?
N21 N22 C25 N23 -175.6(5) . . . . ?
N23 N24 C36 C27 -179.1(4) . . . . ?
N23 N24 C36 C35 0.2(8) . . . . ?
N24 Co3 O5 C27 0.5(3) . . . . ?
N24 Co3 O7 C40 179.6(3) . . . . ?
N24 N23 C25 N19 -0.2(6) . . . . ?
N24 N23 C25 N22 176.8(5) . . . . ?
N25 N26 C51 C50 -1.2(7) . . . . ?
N25 N26 C52 N27 1.6(7) . . . . ?
N25 N26 C52 C53 -178.9(5) . . . . ?
N25 C49 C50 C51 -0.6(8) . . . . ?
N26 N25 C49 C50 -0.1(7) . . . . ?
N26 C52 C53 C54 -179.1(5) . . . . ?
N27 C52 C53 C54 0.4(9) . . . . ?
N28 N29 C60 C58 -1.4(6) . . . . ?
N28 C57 C58 C60 -0.6(7) . . . . ?
N29 N28 C56 N27 0.2(7) . . . . ?
N29 N28 C56 C55 -179.1(5) . . . . ?
N29 N28 C57 C58 -0.2(7) . . . . ?
C25 N19 N20 N21 0.9(5) . . . . ?
C25 N23 N24 Co3 1.9(5) . . . . ?
C25 N23 N24 C36 -176.9(4) . . . . ?
C27 C28 C29 C30 2.8(9) . . . . ?
C28 C27 C36 N24 178.4(5) . . . . ?
C28 C27 C36 C35 -1.0(7) . . . . ?
C28 C29 C30 C31 179.2(6) . . . . ?
C28 C29 C30 C35 -1.0(9) . . . . ?
C29 C30 C31 C32 178.3(6) . . . . ?
C29 C30 C35 C34 -178.9(5) . . . . ?
C29 C30 C35 C36 -1.8(8) . . . . ?
C30 C31 C32 C33 -0.8(10) . . . . ?
C30 C35 C36 N24 -176.5(5) . . . . ?
C30 C35 C36 C27 2.7(7) . . . . ?
C31 C30 C35 C34 1.0(8) . . . . ?
C31 C30 C35 C36 178.1(5) . . . . ?
C31 C32 C33 O6 -175.0(6) . . . . ?
C31 C32 C33 C34 3.9(10) . . . . ?
C32 C33 C34 C35 -4.5(9) . . . . ?
C33 C34 C35 C30 2.0(8) . . . . ?
C33 C34 C35 C36 -174.9(5) . . . . ?
C34 C35 C36 N24 0.5(9) . . . . ?
C34 C35 C36 C27 179.7(5) . . . . ?
C35 C30 C31 C32 -1.6(9) . . . . ?
C36 C27 C28 C29 -1.8(8) . . . . ?
C38 N13 N14 N15 -0.3(5) . . . . ?
C38 N17 N18 Co3 0.7(5) . . . . ?
C38 N17 N18 C39 -177.8(4) . . . . ?
C39 C40 C41 C42 2.6(7) . . . . ?
C40 C39 C48 C43 1.9(7) . . . . ?
C40 C39 C48 C47 -177.9(4) . . . . ?
C40 C41 C42 C43 0.3(8) . . . . ?
C41 C42 C43 C44 177.7(5) . . . . ?
C41 C42 C43 C48 -2.2(8) . . . . ?
C42 C43 C44 C45 -179.3(5) . . . . ?
C42 C43 C48 C39 1.1(7) . . . . ?
C42 C43 C48 C47 -179.1(4) . . . . ?
C43 C44 C45 C46 -1.6(8) . . . . ?
C44 C43 C48 C39 -178.9(4) . . . . ?
C44 C43 C48 C47 0.9(7) . . . . ?
C44 C45 C46 O8 -178.0(5) . . . . ?
C44 C45 C46 C47 0.9(8) . . . . ?
C45 C46 C47 C48 0.7(8) . . . . ?
C46 C47 C48 C39 178.2(5) . . . . ?
C46 C47 C48 C43 -1.6(7) . . . . ?
C48 C39 C40 O7 176.4(4) . . . . ?
C48 C39 C40 C41 -3.8(7) . . . . ?
C48 C43 C44 C45 0.7(7) . . . . ?
C49 N25 N26 C51 0.8(6) . . . . ?
C49 N25 N26 C52 -179.6(5) . . . . ?
C49 C50 C51 N26 1.1(7) . . . . ?
C51 N26 C52 N27 -178.9(6) . . . . ?
C51 N26 C52 C53 0.6(10) . . . . ?
C52 N26 C51 C50 179.2(6) . . . . ?
C52 N27 C56 N28 -178.6(5) . . . . ?
C52 N27 C56 C55 0.7(8) . . . . ?
C52 C53 C54 C55 -1.1(10) . . . . ?
C53 C54 C55 C56 1.5(10) . . . . ?
C54 C55 C56 N27 -1.3(9) . . . . ?
C54 C55 C56 N28 178.0(5) . . . . ?
C56 N27 C52 N26 179.3(5) . . . . ?
C56 N27 C52 C53 -0.2(8) . . . . ?
C56 N28 N29 Co2 0.7(6) . . . . ?
C56 N28 N29 C60 -177.8(5) . . . . ?
C56 N28 C57 C58 178.4(5) . . . . ?
C57 N28 N29 Co2 179.5(4) . . . . ?
C57 N28 N29 C60 1.0(6) . . . . ?
C57 N28 C56 N27 -178.3(5) . . . . ?
C57 N28 C56 C55 2.4(9) . . . . ?
C57 C58 C60 N29 1.3(7) . . . . ?
