# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co4
_database_code_depnum_ccdc_archive 'CCDC 2003097'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Co'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8320(3)
_cell_length_b                   16.1866(3)
_cell_length_c                   16.9537(4)
_cell_angle_alpha                93.051(2)
_cell_angle_beta                 104.841(2)
_cell_angle_gamma                103.502(2)
_cell_volume                     3797.95(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22355
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3910
_cell_measurement_theta_min      2.7270
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.315
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.279
_exptl_transmission_factor_min   0.256
_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_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_oxdiff_digest_frames     
;
012244c24945fccc540cb648aca3427e6100040e584
;
_diffrn_oxdiff_digest_hkl        
;
0188b8bc4b2c7b90fb0748d9faa039c15f3c2c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13244
_reflns_number_total             16053
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.617
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.037
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
# start Validation Reply Form
_vrf_PLAT420_6179                
;
PROBLEM: D-H Without Acceptor       O16      --H16A     .     Please Check 
RESPONSE: The H16A has an acceptor (O1). The H16A and O1 atom coming from another molecular can form intermolecular hydrogen bonds interactions with O16...O1 distance of 3.497  and O16-H16A...O1 angles of 173.69\^A\%
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co1
_database_code_depnum_ccdc_archive 'CCDC 2003098'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 Co3 N24 O12, 4(C4 H9 N O), 3(H2 O)'
_chemical_formula_sum            'C60 H74 Co3 N28 O19'
_chemical_formula_weight         1668.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C H O N'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.46890(10)
_cell_length_b                   14.21320(10)
_cell_length_c                   19.8528(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.6180(10)
_cell_angle_gamma                90
_cell_volume                     3501.47(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15741
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6860
_cell_measurement_theta_min      3.8200
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    6.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25354
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.996
_diffrn_reflns_theta_min         3.831
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  26.00   0.50    0.05    --  -46.37  78.00 -45.00  154
  2  ω     46.00  71.00   0.50    0.05    --   46.37  78.00 -45.00   50
  3  ω    137.00 163.00   0.50    0.20    --  107.00  45.00-120.00   52
  4  ω    143.00 169.00   0.50    0.20    --  107.00  78.00 -45.00   52
  5  ω     96.00 145.00   0.50    0.20    --  107.00  61.00   0.00   98
  6  ω     80.00 115.00   0.50    0.05    --   46.37  57.00 120.00   70
  7  ω     41.00  75.00   0.50    0.05    --   46.37  57.00 120.00   68
  8  ω     33.00  71.00   0.50    0.20    --  107.00 -30.00 150.00   76
  9  ω     33.00  69.00   0.50    0.20    --  107.00 -30.00  60.00   72
 10  ω     32.00  71.00   0.50    0.20    --  107.00 -30.00  30.00   78
 11  ω     43.00  71.00   0.50    0.20    --  107.00 -30.00 -30.00   56
 12  ω     46.00  72.00   0.50    0.20    --  107.00 -45.00 -60.00   52
 13  ω     38.00  64.00   0.50    0.20    --  107.00 -30.00-120.00   52
 14  ω     33.00  71.00   0.50    0.20    --  107.00 -30.00-180.00   76
 15  ω     42.00 130.00   0.50    0.20    --  107.00 -78.00-171.00  176
 16  ω     45.00  70.00   0.50    0.20    --  107.00 -45.00   0.00   50
 17  ω     37.00  68.00   0.50    0.20    --  107.00 -30.00   0.00   62
 18  ω     94.00 133.00   0.50    0.20    --  107.00  45.00-120.00   78
 19  ω     39.00  64.00   0.50    0.20    --  107.00 -45.00-150.00   50
 20  ω    -24.00  71.00   0.50    0.05    --   46.37 -78.00-171.00  190
 21  ω    -76.00 -51.00   0.50    0.20    -- -102.00  78.00 -45.00   50
 22  ω    -74.00 -29.00   0.50    0.20    -- -102.00  45.00 -30.00   90
 23  ω    -59.00 -34.00   0.50    0.20    -- -102.00  30.00 -60.00   50
 24  ω    -63.00 -37.00   0.50    0.20    -- -102.00  30.00 -30.00   52
 25  ω    -94.00 -69.00   0.50    0.05    --  -46.37 -78.00-171.00   50
 26  ω   -118.00 -71.00   0.50    0.05    --  -46.37-125.00 -30.00   94
 27  ω   -175.00 -78.00   0.50    0.20    -- -102.00 -78.00-171.00  194
 28  ω    -57.00 -32.00   0.50    0.20    -- -102.00  45.00-180.00   50
;
_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      -0.0714611000
_diffrn_orient_matrix_UB_12      -0.0293153000
_diffrn_orient_matrix_UB_13      0.0554754000
_diffrn_orient_matrix_UB_21      -0.0396597000
_diffrn_orient_matrix_UB_22      -0.0861327000
_diffrn_orient_matrix_UB_23      -0.0425418000
_diffrn_orient_matrix_UB_31      0.0933865000
_diffrn_orient_matrix_UB_32      -0.0589739000
_diffrn_orient_matrix_UB_33      0.0345494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6594
_reflns_number_total             7119
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00105(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7119
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.048
_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)+(0.0724P)²+2.9251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2B} of O2, {H1A,H1B} of O1, {H9A,H9B} of O9, All
  O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H10A,H10B} of O10
2. Restrained distances
 O7-C27 \\sim O7A-C27A
 with sigma of 0.02
 N13-C27 \\sim N13A-C27A
 with sigma of 0.02
 N13-C29 \\sim N13A-C29A
 with sigma of 0.02
 N13-C30 \\sim N13A-C30A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 O7-N13 \\sim O7A-N13A
 with sigma of 0.04
 O7-C28 \\sim O7A-C28A
 with sigma of 0.04
 N13-C28 \\sim N13A-C28A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C27-C30 \\sim C27A-C30A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 O8-C24 \\sim O8A-C24A
 with sigma of 0.04
 C23-C26 \\sim C23A-C26A
 with sigma of 0.04
 O8-C23 \\sim O8A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 O8-N14 \\sim O8A-N14A
 with sigma of 0.04
 N14-C24 \\sim N14A-C24A
 with sigma of 0.04
 N14-C23 \\sim N14A-C23A
 with sigma of 0.02
 N14-C25 \\sim N14A-C25A
 with sigma of 0.02
 N14-C26 \\sim N14A-C26A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N14A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) = Uanis(O7A)
4. Others
 Sof(O7A)=Sof(N13A)=Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=1-FVAR(1)
 Sof(O7)=Sof(N13)=Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Fixed Sof: O8(0.6) N14(0.6) C23(0.6) C24(0.6) H24A(0.6) H24B(0.6) H24C(0.6)
 C25(0.6) H25A(0.6) H25B(0.6) H25C(0.6) C26(0.6) H26A(0.6) H26B(0.6) H26C(0.6)
 O9(0.5) H9A(0.5) H9B(0.5) C23A(0.4) O8A(0.4) N14A(0.4) C24A(0.4) H24D(0.4)
 H24E(0.4) H24F(0.4) C25A(0.4) H25D(0.4) H25E(0.4) H25F(0.4) C26A(0.4)
 H26D(0.4) H26E(0.4) H26F(0.4)
5.a Riding coordinates:
 O5(H5), O6(H6), O2(H2A,H2B), O1(H1A,H1B), O9(H9A,H9B), O10(H10A,H10B)
5.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C28A(H28D,H28E,H28F),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C26A(H26D,H26E,H26F)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5A), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Co2 Co 0.33537(3) 0.21722(3) 0.47141(2) 0.02125(12) Uani 1 1 d . . . . .
Co1 Co 0.0000 0.5000 0.5000 0.02021(14) Uani 1 2 d S T P . .
O3 O 0.35750(13) 0.08744(12) 0.49068(9) 0.0274(4) Uani 1 1 d . . . . .
O5 O -0.16556(16) 0.14046(15) 0.62045(11) 0.0403(5) Uani 1 1 d . . . . .
H5 H -0.1636 0.1977 0.6068 0.048 Uiso 1 1 d R . . . .
O4 O 0.29279(14) 0.18749(13) 0.37844(9) 0.0307(4) Uani 1 1 d . . . . .
O6 O 0.85190(16) 0.30206(15) 0.35416(10) 0.0390(4) Uani 1 1 d . . . . .
H6 H 0.8901 0.3331 0.3288 0.047 Uiso 1 1 d R . . . .
O2 O 0.08875(14) 0.62600(13) 0.51657(9) 0.0322(4) Uani 1 1 d . . . . .
H2A H 0.1343 0.6527 0.4941 0.039 Uiso 1 1 d R . . . .
H2B H 0.1160 0.6401 0.5565 0.039 Uiso 1 1 d R . . . .
O1 O -0.04177(14) 0.53769(13) 0.39917(8) 0.0290(4) Uani 1 1 d . . . . .
H1A H -0.1096 0.5370 0.3920 0.035 Uiso 1 1 d R . . . .
H1B H -0.0168 0.4966 0.3733 0.035 Uiso 1 1 d R . . . .
N2 N 0.27567(15) 0.33951(14) 0.45698(10) 0.0231(4) Uani 1 1 d . . . . .
N8 N 0.29474(16) 0.42217(14) 0.42809(10) 0.0262(4) Uani 1 1 d . . . . .
N7 N 0.21143(16) 0.47648(15) 0.43518(10) 0.0261(4) Uani 1 1 d . . . . .
N1 N 0.13753(15) 0.43069(14) 0.46880(10) 0.0233(4) Uani 1 1 d . . . . .
N6 N 0.13541(16) 0.26893(14) 0.51187(11) 0.0249(4) Uani 1 1 d . . . . .
N3 N 0.20248(15) 0.19936(14) 0.50780(10) 0.0238(4) Uani 1 1 d . . . . .
N5 N 0.41348(15) 0.24933(13) 0.55493(10) 0.0212(4) Uani 1 1 d . . . . .
N12 N 0.40291(16) 0.25796(14) 0.62121(10) 0.0241(4) Uani 1 1 d . . . . .
N11 N 0.49881(17) 0.27991(14) 0.65156(10) 0.0254(4) Uani 1 1 d . . . . .
N10 N 0.57283(16) 0.28548(14) 0.60565(10) 0.0234(4) Uani 1 1 d . . . . .
N9 N 0.55452(15) 0.26064(13) 0.48321(9) 0.0214(4) Uani 1 1 d . . . . .
N4 N 0.47279(15) 0.23781(13) 0.44085(9) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.17903(18) 0.34600(17) 0.48102(11) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.1870(2) 0.11097(17) 0.53078(12) 0.0256(5) Uani 1 1 d . . . . .
C3 C 0.27542(19) 0.05247(17) 0.51753(12) 0.0267(5) Uani 1 1 d . . . . .
C4 C 0.2710(2) -0.04542(18) 0.53320(13) 0.0314(5) Uani 1 1 d . . . . .
H4 H 0.3280 -0.0850 0.5255 0.038 Uiso 1 1 calc R . . . .
C5 C 0.1824(2) -0.07987(18) 0.55944(14) 0.0334(6) Uani 1 1 d . . . . .
H5A H 0.1792 -0.1441 0.5682 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0936(2) -0.02228(18) 0.57435(13) 0.0308(5) Uani 1 1 d . . . . .
C7 C 0.0034(2) -0.06182(19) 0.60097(14) 0.0358(6) Uani 1 1 d . . . . .
H7 H 0.0017 -0.1263 0.6087 0.043 Uiso 1 1 calc R . . . .
C8 C -0.0823(2) -0.0073(2) 0.61585(14) 0.0360(6) Uani 1 1 d . . . . .
H8 H -0.1415 -0.0345 0.6333 0.043 Uiso 1 1 calc R . . . .
C9 C -0.0793(2) 0.08988(19) 0.60439(13) 0.0316(5) Uani 1 1 d . . . . .
C10 C 0.0075(2) 0.13172(18) 0.57720(12) 0.0280(5) Uani 1 1 d . . . . .
H10 H 0.0078 0.1962 0.5695 0.034 Uiso 1 1 calc R . . . .
C11 C 0.09513(19) 0.07603(18) 0.56140(12) 0.0266(5) Uani 1 1 d . . . . .
C12 C 0.51721(18) 0.26573(15) 0.54690(11) 0.0205(4) Uani 1 1 d . . . . .
C13 C 0.4762(2) 0.22737(16) 0.37309(11) 0.0232(5) Uani 1 1 d . . . . .
C14 C 0.3730(2) 0.19894(17) 0.34222(12) 0.0276(5) Uani 1 1 d . . . . .
C15 C 0.3614(2) 0.1816(2) 0.27106(13) 0.0350(6) Uani 1 1 d . . . . .
H15 H 0.2953 0.1629 0.2495 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4476(3) 0.1926(2) 0.23514(13) 0.0372(6) Uani 1 1 d . . . . .
H16 H 0.4387 0.1800 0.1890 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5511(2) 0.22247(18) 0.26429(12) 0.0314(6) Uani 1 1 d . . . . .
C18 C 0.6381(3) 0.2336(2) 0.22485(13) 0.0380(6) Uani 1 1 d . . . . .
H18 H 0.6275 0.2222 0.1786 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7384(3) 0.2609(2) 0.25318(14) 0.0378(6) Uani 1 1 d . . . . .
H19 H 0.7950 0.2677 0.2264 0.045 Uiso 1 1 calc R . . . .
C20 C 0.7541(2) 0.27824(18) 0.32260(13) 0.0311(5) Uani 1 1 d . . . . .
C21 C 0.6700(2) 0.26884(16) 0.36354(12) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.6818 0.2814 0.4097 0.031 Uiso 1 1 calc R . . . .
C22 C 0.5680(2) 0.24058(16) 0.33520(11) 0.0247(5) Uani 1 1 d . . . . .
O8 O 0.0054(4) 0.3981(3) 0.30215(19) 0.0488(9) Uani 0.6 1 d D . . A 1
N14 N 0.0218(5) 0.4442(6) 0.1963(3) 0.0268(15) Uani 0.6 1 d D . . A 1
C23 C 0.0615(4) 0.4040(4) 0.2525(2) 0.0348(11) Uani 0.6 1 d D . . A 1
C24 C 0.1758(5) 0.3701(7) 0.2570(3) 0.072(2) Uani 0.6 1 d D . . A 1
H24A H 0.2047 0.3804 0.2146 0.107 Uiso 0.6 1 calc R . . A 1
H24B H 0.2180 0.4040 0.2921 0.107 Uiso 0.6 1 calc R . . A 1
H24C H 0.1780 0.3041 0.2674 0.107 Uiso 0.6 1 calc R . . A 1
C25 C -0.0930(5) 0.4715(5) 0.1931(3) 0.0306(15) Uani 0.6 1 d D . . A 1
H25A H -0.1144 0.5003 0.1501 0.046 Uiso 0.6 1 calc R . . A 1
H25B H -0.1363 0.4166 0.1984 0.046 Uiso 0.6 1 calc R . . A 1
H25C H -0.1029 0.5154 0.2287 0.046 Uiso 0.6 1 calc R . . A 1
C26 C 0.0728(5) 0.4556(6) 0.1329(3) 0.0286(15) Uani 0.6 1 d D . . A 1
H26A H 0.0243 0.4879 0.1003 0.043 Uiso 0.6 1 calc R . . A 1
H26B H 0.1379 0.4914 0.1416 0.043 Uiso 0.6 1 calc R . . A 1
H26C H 0.0894 0.3948 0.1156 0.043 Uiso 0.6 1 calc R . . A 1
O7 O -0.2562(6) 0.5353(13) 0.3795(6) 0.0485(19) Uani 0.645(9) 1 d D . . B 1
N13 N -0.4271(3) 0.4973(2) 0.3530(2) 0.0264(11) Uani 0.645(9) 1 d D . . B 1
C27 C -0.3335(4) 0.5214(3) 0.3318(3) 0.0324(13) Uani 0.645(9) 1 d D . . B 1
C28 C -0.3284(7) 0.5311(5) 0.2577(4) 0.0443(19) Uani 0.645(9) 1 d D . . B 1
H28A H -0.3975 0.5165 0.2344 0.066 Uiso 0.645(9) 1 calc R . . B 1
H28B H -0.3090 0.5945 0.2474 0.066 Uiso 0.645(9) 1 calc R . . B 1
H28C H -0.2753 0.4885 0.2433 0.066 Uiso 0.645(9) 1 calc R . . B 1
C29 C -0.4374(7) 0.4942(6) 0.4268(5) 0.0303(17) Uani 0.645(9) 1 d D . . B 1
H29A H -0.5094 0.4757 0.4342 0.045 Uiso 0.645(9) 1 calc R . . B 1
H29B H -0.3870 0.4496 0.4478 0.045 Uiso 0.645(9) 1 calc R . . B 1
H29C H -0.4226 0.5554 0.4459 0.045 Uiso 0.645(9) 1 calc R . . B 1
C30 C -0.5244(5) 0.4815(9) 0.3059(7) 0.028(3) Uani 0.645(9) 1 d D . . B 1
H30A H -0.5835 0.4646 0.3311 0.042 Uiso 0.645(9) 1 calc R . . B 1
H30B H -0.5419 0.5380 0.2807 0.042 Uiso 0.645(9) 1 calc R . . B 1
H30C H -0.5112 0.4315 0.2752 0.042 Uiso 0.645(9) 1 calc R . . B 1
O9 O 0.0218(4) 0.2357(4) 0.2951(2) 0.0549(12) Uani 0.5 1 d . . . . .
H9A H 0.0321 0.2941 0.3022 0.066 Uiso 0.5 1 d R . . . .
H9B H 0.0146 0.2266 0.2526 0.066 Uiso 0.5 1 d R . . . .
O10 O 0.20888(14) 0.67276(14) 0.40775(9) 0.0342(4) Uani 1 1 d . . . . .
H10A H 0.2038 0.6125 0.4022 0.051 Uiso 1 1 d R . . . .
H10B H 0.2757 0.6833 0.4030 0.051 Uiso 1 1 d R . . . .
O7A O -0.2527(12) 0.527(3) 0.3634(13) 0.0485(19) Uani 0.355(9) 1 d D . . B 2
N13A N -0.4105(5) 0.5023(5) 0.3087(4) 0.033(2) Uani 0.355(9) 1 d D . . B 2
C27A C -0.3537(9) 0.5067(6) 0.3682(5) 0.045(3) Uani 0.355(9) 1 d D . . B 2
C28A C -0.4100(17) 0.4841(15) 0.4286(10) 0.065(7) Uani 0.355(9) 1 d D . . B 2
H28D H -0.4847 0.4721 0.4149 0.097 Uiso 0.355(9) 1 calc R . . B 2
H28E H -0.3779 0.4292 0.4505 0.097 Uiso 0.355(9) 1 calc R . . B 2
H28F H -0.4037 0.5362 0.4595 0.097 Uiso 0.355(9) 1 calc R . . B 2
C29A C -0.3565(15) 0.519(2) 0.2461(10) 0.092(9) Uani 0.355(9) 1 d D . . B 2
H29D H -0.4083 0.5133 0.2072 0.137 Uiso 0.355(9) 1 calc R . . B 2
H29E H -0.3259 0.5810 0.2474 0.137 Uiso 0.355(9) 1 calc R . . B 2
H29F H -0.3004 0.4733 0.2432 0.137 Uiso 0.355(9) 1 calc R . . B 2
C30A C -0.5277(12) 0.4886(19) 0.3017(15) 0.051(8) Uani 0.355(9) 1 d D . . B 2
H30D H -0.5537 0.4874 0.2546 0.077 Uiso 0.355(9) 1 calc R . . B 2
H30E H -0.5446 0.4301 0.3224 0.077 Uiso 0.355(9) 1 calc R . . B 2
H30F H -0.5614 0.5394 0.3236 0.077 Uiso 0.355(9) 1 calc R . . B 2
C23A C 0.0955(8) 0.4438(7) 0.2515(5) 0.058(3) Uani 0.4 1 d D . . C 2
O8A O 0.0549(5) 0.4392(4) 0.3085(2) 0.0408(12) Uani 0.4 1 d D . . C 2
N14A N 0.0428(12) 0.4483(15) 0.1957(6) 0.073(5) Uani 0.4 1 d D U . C 2
C24A C 0.2135(6) 0.4312(6) 0.2442(4) 0.0391(16) Uani 0.4 1 d D . . C 2
H24D H 0.2526 0.4279 0.2883 0.059 Uiso 0.4 1 calc R . . C 2
H24E H 0.2241 0.3740 0.2200 0.059 Uiso 0.4 1 calc R . . C 2
H24F H 0.2391 0.4835 0.2198 0.059 Uiso 0.4 1 calc R . . C 2
C25A C -0.0753(13) 0.4758(15) 0.1980(12) 0.119(10) Uani 0.4 1 d D . . C 2
H25D H -0.1105 0.4777 0.1528 0.179 Uiso 0.4 1 calc R . . C 2
H25E H -0.1102 0.4302 0.2241 0.179 Uiso 0.4 1 calc R . . C 2
H25F H -0.0793 0.5367 0.2185 0.179 Uiso 0.4 1 calc R . . C 2
C26A C 0.0865(18) 0.4446(12) 0.1307(8) 0.112(10) Uani 0.4 1 d D . . C 2
H26D H 0.0289 0.4495 0.0951 0.168 Uiso 0.4 1 calc R . . C 2
H26E H 0.1359 0.4958 0.1274 0.168 Uiso 0.4 1 calc R . . C 2
H26F H 0.1236 0.3860 0.1266 0.168 Uiso 0.4 1 calc R . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co2 O3 1.8986(17) . y
Co2 O4 1.9171(18) . y
Co2 N2 1.901(2) . y
Co2 N3 1.888(2) . y
Co2 N5 1.895(2) . y
Co2 N4 1.896(2) . y
Co1 O2 2.1139(18) . y
Co1 O2 2.1139(18) 3_566 y
Co1 O1 2.0883(16) . y
Co1 O1 2.0883(16) 3_566 y
Co1 N1 2.1220(19) 3_566 y
Co1 N1 2.1221(19) . y
O3 C3 1.298(3) . ?
O5 H5 0.8582 . ?
O5 C9 1.357(3) . ?
O4 C14 1.298(3) . ?
O6 H6 0.8501 . ?
O6 C20 1.358(4) . ?
O2 H2A 0.8459 . ?
O2 H2B 0.8554 . ?
O1 H1A 0.8442 . ?
O1 H1B 0.8576 . ?
N2 N8 1.339(3) . ?
N2 C1 1.342(3) . ?
N8 N7 1.313(3) . ?
N7 N1 1.356(3) . ?
N1 C1 1.323(3) . ?
N6 N3 1.303(3) . ?
N6 C1 1.391(3) . ?
N3 C2 1.357(3) . ?
N5 N12 1.341(3) . ?
N5 C12 1.339(3) . ?
N12 N11 1.323(3) . ?
N11 N10 1.361(3) . ?
N10 C12 1.327(3) . ?
N9 N4 1.297(3) . ?
N9 C12 1.391(3) . ?
N4 C13 1.358(3) . ?
C2 C3 1.426(3) . ?
C2 C11 1.437(3) . ?
C3 C4 1.428(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.431(4) . ?
C6 C7 1.406(4) . ?
C6 C11 1.421(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(4) . ?
C9 C10 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(3) . ?
C13 C14 1.428(4) . ?
C13 C22 1.442(3) . ?
C14 C15 1.427(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.355(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.426(4) . ?
C17 C18 1.408(4) . ?
C17 C22 1.426(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(4) . ?
C20 C21 1.394(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(4) . ?
O8 C23 1.266(6) . ?
N14 C23 1.306(7) . ?
N14 C25 1.478(7) . ?
N14 C26 1.473(7) . ?
C23 C24 1.500(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O7 C27 1.299(10) . ?
N13 C27 1.324(6) . ?
N13 C29 1.484(10) . ?
N13 C30 1.474(9) . ?
C27 C28 1.484(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O9 H9A 0.8503 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8653 . ?
O10 H10B 0.8604 . ?
O7A C27A 1.306(16) . ?
N13A C27A 1.317(11) . ?
N13A C29A 1.491(16) . ?
N13A C30A 1.467(14) . ?
C27A C28A 1.483(17) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C23A O8A 1.285(11) . ?
C23A N14A 1.233(12) . ?
C23A C24A 1.503(11) . ?
N14A C25A 1.529(14) . ?
N14A C26A 1.449(13) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?

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
O3 Co2 O4 90.05(8) . . y
O3 Co2 N2 164.91(8) . . y
N2 Co2 O4 89.37(8) . . y
N3 Co2 O3 84.72(8) . . y
N3 Co2 O4 99.67(8) . . y
N3 Co2 N2 80.52(8) . . y
N3 Co2 N5 95.32(8) . . y
N3 Co2 N4 176.08(8) . . y
N5 Co2 O3 90.32(8) . . y
N5 Co2 O4 164.97(8) . . y
N5 Co2 N2 94.12(8) . . y
N5 Co2 N4 80.77(8) . . y
N4 Co2 O3 95.53(8) . . y
N4 Co2 O4 84.24(8) . . y
N4 Co2 N2 99.41(8) . . y
O2 Co1 O2 180.0 . 3_566 y
O2 Co1 N1 89.25(7) 3_566 . y
O2 Co1 N1 90.75(7) 3_566 3_566 y
O2 Co1 N1 90.75(7) . . y
O2 Co1 N1 89.25(7) . 3_566 y
O1 Co1 O2 89.45(7) 3_566 . y
O1 Co1 O2 90.55(7) 3_566 3_566 y
O1 Co1 O2 89.45(7) . 3_566 y
O1 Co1 O2 90.54(7) . . y
O1 Co1 O1 180.0 3_566 . y
O1 Co1 N1 91.60(7) . 3_566 y
O1 Co1 N1 88.40(7) . . y
O1 Co1 N1 88.41(7) 3_566 3_566 y
O1 Co1 N1 91.60(7) 3_566 . y
N1 Co1 N1 180.0 3_566 . y
C3 O3 Co2 110.48(15) . . ?
C9 O5 H5 112.4 . . ?
C14 O4 Co2 110.48(15) . . ?
C20 O6 H6 112.8 . . ?
Co1 O2 H2A 131.8 . . ?
Co1 O2 H2B 119.8 . . ?
H2A O2 H2B 99.1 . . ?
Co1 O1 H1A 108.1 . . ?
Co1 O1 H1B 109.2 . . ?
H1A O1 H1B 108.0 . . ?
N8 N2 Co2 141.57(15) . . ?
N8 N2 C1 107.18(19) . . ?
C1 N2 Co2 111.17(16) . . ?
N7 N8 N2 107.13(18) . . ?
N8 N7 N1 110.70(19) . . ?
N7 N1 Co1 121.89(14) . . ?
C1 N1 Co1 132.96(16) . . ?
C1 N1 N7 104.75(18) . . ?
N3 N6 C1 106.82(19) . . ?
N6 N3 Co2 120.95(16) . . ?
N6 N3 C2 124.7(2) . . ?
C2 N3 Co2 114.33(16) . . ?
N12 N5 Co2 142.12(16) . . ?
C12 N5 Co2 110.95(15) . . ?
C12 N5 N12 106.84(19) . . ?
N11 N12 N5 107.30(18) . . ?
N12 N11 N10 110.53(18) . . ?
C12 N10 N11 104.23(19) . . ?
N4 N9 C12 106.91(18) . . ?
N9 N4 Co2 120.56(15) . . ?
N9 N4 C13 124.8(2) . . ?
C13 N4 Co2 114.65(16) . . ?
N2 C1 N6 120.4(2) . . ?
N1 C1 N2 110.2(2) . . ?
N1 C1 N6 129.4(2) . . ?
N3 C2 C3 109.9(2) . . ?
N3 C2 C11 127.4(2) . . ?
C3 C2 C11 122.6(2) . . ?
O3 C3 C2 120.5(2) . . ?
O3 C3 C4 120.7(2) . . ?
C2 C3 C4 118.8(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5A 118.4 . . ?
C4 C5 C6 123.2(2) . . ?
C6 C5 H5A 118.4 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 C11 119.1(2) . . ?
C11 C6 C5 120.0(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
O5 C9 C8 116.7(2) . . ?
O5 C9 C10 122.0(2) . . ?
C10 C9 C8 121.3(3) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C2 116.2(2) . . ?
C10 C11 C2 124.6(2) . . ?
C10 C11 C6 119.2(2) . . ?
N5 C12 N9 120.8(2) . . ?
N10 C12 N5 111.1(2) . . ?
N10 C12 N9 128.1(2) . . ?
N4 C13 C14 110.0(2) . . ?
N4 C13 C22 127.3(2) . . ?
C14 C13 C22 122.7(2) . . ?
O4 C14 C13 120.6(2) . . ?
O4 C14 C15 121.2(2) . . ?
C15 C14 C13 118.2(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.6(2) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C22 119.7(2) . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 C22 118.7(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
O6 C20 C19 122.2(2) . . ?
O6 C20 C21 116.6(2) . . ?
C21 C20 C19 121.2(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C13 116.3(2) . . ?
C21 C22 C13 124.4(2) . . ?
C21 C22 C17 119.3(2) . . ?
C23 N14 C25 115.8(6) . . ?
C23 N14 C26 128.2(5) . . ?
C26 N14 C25 115.6(5) . . ?
O8 C23 N14 120.1(5) . . ?
O8 C23 C24 121.7(5) . . ?
N14 C23 C24 118.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N14 C25 H25A 109.5 . . ?
N14 C25 H25B 109.5 . . ?
N14 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N14 C26 H26A 109.5 . . ?
N14 C26 H26B 109.5 . . ?
N14 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N13 C29 119.1(5) . . ?
C27 N13 C30 122.3(6) . . ?
C30 N13 C29 118.4(6) . . ?
O7 C27 N13 114.9(8) . . ?
O7 C27 C28 127.5(8) . . ?
N13 C27 C28 117.6(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N13 C29 H29A 109.5 . . ?
N13 C29 H29B 109.5 . . ?
N13 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N13 C30 H30A 109.5 . . ?
N13 C30 H30B 109.5 . . ?
N13 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H9A O9 H9B 108.2 . . ?
H10A O10 H10B 102.6 . . ?
C27A N13A C29A 119.5(10) . . ?
C27A N13A C30A 122.3(14) . . ?
C30A N13A C29A 118.0(15) . . ?
O7A C27A N13A 112.6(15) . . ?
O7A C27A C28A 130.1(17) . . ?
N13A C27A C28A 117.3(13) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N13A C29A H29D 109.5 . . ?
N13A C29A H29E 109.5 . . ?
N13A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N13A C30A H30D 109.5 . . ?
N13A C30A H30E 109.5 . . ?
N13A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O8A C23A C24A 123.5(9) . . ?
N14A C23A O8A 125.0(11) . . ?
N14A C23A C24A 111.1(10) . . ?
C23A N14A C25A 114.6(13) . . ?
C23A N14A C26A 125.8(15) . . ?
C26A N14A C25A 118.9(14) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N14A C25A H25D 109.5 . . ?
N14A C25A H25E 109.5 . . ?
N14A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N14A C26A H26D 109.5 . . ?
N14A C26A H26E 109.5 . . ?
N14A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

_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 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co3
_database_code_depnum_ccdc_archive 'CCDC 2003100'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H46 Co4 N34 O10, 2(C22 H12 Co N12 O4), 8(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C134 H138 Co6 N66 O32'
_chemical_formula_weight         3538.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3105(3)
_cell_length_b                   15.6182(3)
_cell_length_c                   16.7603(4)
_cell_angle_alpha                91.460(2)
_cell_angle_beta                 105.601(2)
_cell_angle_gamma                101.919(2)
_cell_volume                     3762.90(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17910
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      30.8020
_cell_measurement_theta_min      2.5150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1822
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  18.00   0.50    6.46    --    4.91 -50.00   5.00  124
  2  ω    -21.00   4.00   0.50    6.46    --   -6.94 -99.00  90.00   50
  3  ω    -20.00  13.00   0.50    6.46    --   -6.94 -99.00 -30.00   66
  4  ω    -20.00  34.00   0.50    6.46    --    4.91 -99.00-120.00  108
  5  ω    -21.00   5.00   0.50    6.46    --   -6.94 -99.00-150.00   52
  6  ω    -70.00  20.00   0.50    6.46    --    4.91 -19.00-120.00  180
  7  ω    -11.00  72.00   0.50    6.46    --    4.91  57.00  30.00  166
  8  ω      9.00  78.00   0.50    6.46    --    4.91  50.00 152.00  138
;
_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      -0.0221650000
_diffrn_orient_matrix_UB_12      -0.0432813000
_diffrn_orient_matrix_UB_13      0.0050845000
_diffrn_orient_matrix_UB_21      -0.0225179000
_diffrn_orient_matrix_UB_22      0.0171565000
_diffrn_orient_matrix_UB_23      0.0265408000
_diffrn_orient_matrix_UB_31      -0.0378781000
_diffrn_orient_matrix_UB_32      0.0016824000
_diffrn_orient_matrix_UB_33      -0.0348532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12455
_reflns_number_total             17106
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         17106
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.036
_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)+(0.0513P)²+0.6037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H15B-O15
 0.8 with sigma of 0.01
 H12A-H15B
 2 with sigma of 0.01
3. Rigid bond restraints
 O1, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N17, N16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N14, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N14, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N16, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(O17)=Sof(H17A)=Sof(H17B)=1-FVAR(1)
 Sof(O15)=Sof(H15A)=Sof(H15B)=FVAR(1)
5.a Riding coordinates:
 O17(H17A,H17B)
5.b Free rotating group:
 O13(H13A,H13B), O12(H12A,H12B), O15(H15A)
5.c Rotating group:
 O5(H5A,H5B)
5.d Aromatic/amide H refined with riding coordinates:
 C49(H49), C15(H15), C48(H48), C54(H54), C21(H21), C16(H16), C10(H10), C4(H4A),
  C43(H43), C31(H31), C52(H52), C38(H38), C37(H37), C7(H7), C33(H33), C5(H5),
 C29(H29), C51(H51), C23(H23), C40(H40), C25(H25), C41(H41), C32(H32), C19(H19),
  C18(H18), C27(H27), C65(H65), C8(H8), C24(H24), C28(H28), C56(H56), C62(H62),
 C59(H59)
5.e Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C57(H57A,H57B,H57C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C58(H58A,H58B,H58C), C67(H67A,H67B,H67C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C)
5.f Idealised tetrahedral OH refined as rotating group:
 O9(H9), O4(H4), O2(H2), O7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Co2 Co 0.37758(2) 0.21674(2) 0.48040(2) 0.01419(8) Uani 1 1 d . . . . .
Co1 Co 0.63623(2) 0.47845(2) 0.73841(2) 0.01312(8) Uani 1 1 d . . . . .
Co3 Co 0.88840(2) 0.25330(2) 0.09004(2) 0.01503(8) Uani 1 1 d . . . . .
O8 O 1.01815(11) 0.28946(11) 0.13940(10) 0.0178(4) Uani 1 1 d . . . . .
O6 O 0.89435(12) 0.32754(11) 0.00388(10) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.76521(11) 0.52979(11) 0.77296(10) 0.0169(4) Uani 1 1 d . . . . .
O1 O 0.65117(12) 0.39858(11) 0.82138(10) 0.0179(4) Uani 1 1 d . U . . .
O5 O 0.33339(13) 0.13332(12) 0.56463(11) 0.0225(4) Uani 1 1 d . . . . .
H5A H 0.3029 0.0836 0.5391 0.034 Uiso 1 1 d GR . . . .
H5B H 0.3806 0.1215 0.5995 0.034 Uiso 1 1 d GR . . . .
O9 O 1.02198(12) -0.02282(12) -0.18330(11) 0.0232(4) Uani 1 1 d . . . . .
H9 H 1.0586 -0.0460 -0.1990 0.035 Uiso 1 1 calc GR . . . .
O4 O 0.75475(13) 0.23573(12) 0.42938(11) 0.0263(4) Uani 1 1 d . U . . .
H4 H 0.7825 0.2350 0.3939 0.039 Uiso 1 1 calc GR . . . .
O2 O 0.57618(15) 0.75601(13) 1.06219(12) 0.0312(5) Uani 1 1 d . . . . .
H2 H 0.5714 0.7790 1.0183 0.047 Uiso 1 1 calc GR . . . .
N7 N 0.51486(13) 0.41011(13) 0.68411(11) 0.0138(4) Uani 1 1 d . . . . .
N6 N 0.61176(13) 0.54989(13) 0.81864(12) 0.0149(4) Uani 1 1 d . . . . .
O11 O 0.19639(13) 0.00543(13) 0.46853(12) 0.0319(5) Uani 1 1 d . . . . .
N12 N 0.66592(13) 0.40818(13) 0.66045(11) 0.0143(4) Uani 1 1 d . . . . .
N1 N 0.61613(13) 0.57654(13) 0.67552(11) 0.0142(4) Uani 1 1 d . . . . .
N10 N 0.43301(13) 0.30979(13) 0.58279(12) 0.0150(4) Uani 1 1 d . . . . .
N29 N 0.91973(14) 0.16745(13) 0.02724(12) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.59228(14) 0.62633(13) 0.80227(12) 0.0155(4) Uani 1 1 d . . . . .
N19 N 0.87649(14) 0.12971(14) 0.22955(12) 0.0179(4) Uani 1 1 d . . . . .
N15 N 0.32610(14) 0.12858(13) 0.37404(12) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.61801(13) 0.60825(13) 0.60272(12) 0.0153(4) Uani 1 1 d . . . . .
N24 N 0.76698(14) 0.19116(13) 0.02998(12) 0.0169(4) Uani 1 1 d . . . . .
N11 N 0.60186(13) 0.34912(13) 0.60853(12) 0.0156(4) Uani 1 1 d . . . . .
N18 N 0.87436(14) 0.20298(13) 0.19011(12) 0.0163(4) Uani 1 1 d . . . . .
N13 N 0.23274(14) 0.22244(13) 0.43207(12) 0.0171(4) Uani 1 1 d . . . . .
O7 O 0.82841(16) 0.64612(13) 0.29564(12) 0.0328(5) Uani 1 1 d . . . . .
H7A H 0.8273 0.6051 0.3252 0.049 Uiso 1 1 calc GR . . . .
N3 N 0.59747(14) 0.68642(13) 0.60492(12) 0.0159(4) Uani 1 1 d . . . . .
N8 N 0.42472(14) 0.40038(13) 0.68145(12) 0.0172(4) Uani 1 1 d . . . . .
N23 N 0.86304(13) 0.34991(13) 0.14428(12) 0.0166(4) Uani 1 1 d . . . . .
N17 N 0.48774(14) 0.15135(13) 0.47976(12) 0.0190(4) Uani 1 1 d . U . . .
N28 N 0.85648(14) 0.11343(14) -0.02841(12) 0.0180(4) Uani 1 1 d . . . . .
N14 N 0.19352(14) 0.17965(14) 0.35430(12) 0.0179(4) Uani 1 1 d . U . . .
N22 N 0.84717(14) 0.34415(13) 0.21709(12) 0.0175(4) Uani 1 1 d . . . . .
N20 N 0.85707(14) 0.14201(14) 0.30041(12) 0.0187(4) Uani 1 1 d . . . . .
N4 N 0.58326(14) 0.70749(13) 0.67934(12) 0.0165(4) Uani 1 1 d . . . . .
N16 N 0.46845(14) 0.09531(14) 0.40981(12) 0.0190(4) Uani 1 1 d . U . . .
O13 O 0.46723(17) 0.11530(16) 0.70153(13) 0.0412(5) Uani 1 1 d . . . . .
H13A H 0.4422 0.1221 0.7401 0.062 Uiso 1 1 d G . . . .
H13B H 0.5208 0.1493 0.7179 0.062 Uiso 1 1 d G . . . .
O12 O 0.21817(15) 0.19044(14) 0.66712(14) 0.0376(5) Uani 1 1 d . . . . .
H12A H 0.2413 0.2369 0.6999 0.056 Uiso 1 1 d DG . . . .
H12B H 0.2470 0.1907 0.6303 0.056 Uiso 1 1 d G . . . .
N27 N 0.68628(15) 0.07972(15) -0.06149(14) 0.0245(5) Uani 1 1 d . . . . .
N33 N 0.68978(15) 0.46072(15) 0.40741(13) 0.0233(5) Uani 1 1 d . . . . .
N21 N 0.84195(14) 0.22418(13) 0.30764(12) 0.0174(4) Uani 1 1 d . . . . .
N9 N 0.37553(14) 0.34054(14) 0.62109(12) 0.0185(4) Uani 1 1 d . . . . .
O10 O 0.56071(15) 0.82967(15) 0.92305(13) 0.0413(5) Uani 1 1 d . . . . .
N25 N 0.67686(14) 0.18482(14) 0.02476(13) 0.0220(5) Uani 1 1 d . . . . .
N26 N 0.62858(15) 0.11810(15) -0.03053(14) 0.0262(5) Uani 1 1 d . . . . .
O16 O 0.83381(15) 0.54098(18) 0.41563(16) 0.0545(7) Uani 1 1 d . . . . .
C34 C 0.85294(16) 0.26017(16) 0.23915(14) 0.0167(5) Uani 1 1 d . . . . .
N31 N 0.44688(16) 0.88149(16) 0.83676(15) 0.0313(6) Uani 1 1 d . . . . .
C35 C 0.86751(16) 0.42311(16) 0.10230(14) 0.0169(5) Uani 1 1 d . . . . .
N30 N 0.05022(17) -0.07671(17) 0.45028(15) 0.0323(6) Uani 1 1 d . . . . .
O14 O 0.65731(17) 0.18417(17) 0.72328(14) 0.0490(6) Uani 1 1 d . . . . .
C12 C 0.51825(16) 0.35397(15) 0.62360(13) 0.0135(5) Uani 1 1 d . . . . .
C13 C 0.75718(16) 0.42797(16) 0.66243(14) 0.0150(5) Uani 1 1 d . . . . .
C1 C 0.59575(16) 0.63868(16) 0.72088(14) 0.0151(5) Uani 1 1 d . . . . .
C49 C 1.20723(17) 0.21300(16) 0.09472(15) 0.0180(5) Uani 1 1 d . . . . .
H49 H 1.2716 0.2225 0.1147 0.022 Uiso 1 1 calc R . . . .
C11 C 0.61190(16) 0.55671(17) 0.96892(14) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.62027(16) 0.51634(16) 0.89356(14) 0.0150(5) Uani 1 1 d . . . . .
O15 O 0.3466(2) 0.13098(18) 0.79410(15) 0.0427(8) Uani 0.898(5) 1 d D . P A 1
H15A H 0.3705 0.1708 0.8341 0.064 Uiso 0.898(5) 1 d G . P A 1
C15 C 0.90249(17) 0.53414(17) 0.73378(16) 0.0207(5) Uani 1 1 d . . . . .
H15 H 0.9363 0.5782 0.7755 0.025 Uiso 1 1 calc R . . . .
C9 C 0.59055(18) 0.67428(18) 1.05217(16) 0.0223(5) Uani 1 1 d . . . . .
C48 C 1.16177(17) 0.25973(16) 0.13256(15) 0.0184(5) Uani 1 1 d . . . . .
H48 H 1.1948 0.3022 0.1760 0.022 Uiso 1 1 calc R . . . .
N32 N 0.81539(19) 0.21989(17) 0.75681(15) 0.0354(6) Uani 1 1 d . . . . .
C54 C 1.01655(17) 0.07076(16) -0.07417(15) 0.0181(5) Uani 1 1 d . . . . .
H54 H 0.9520 0.0565 -0.0934 0.022 Uiso 1 1 calc R . . . .
C22 C 0.80230(16) 0.39220(16) 0.60776(14) 0.0159(5) Uani 1 1 d . . . . .
C21 C 0.75729(17) 0.32438(16) 0.54485(15) 0.0178(5) Uani 1 1 d . . . . .
H21 H 0.6961 0.2957 0.5395 0.021 Uiso 1 1 calc R . . . .
C55 C 1.06113(16) 0.13025(16) -0.00376(14) 0.0156(5) Uani 1 1 d . . . . .
C16 C 0.94391(18) 0.50329(17) 0.67993(16) 0.0225(6) Uani 1 1 d . . . . .
H16 H 1.0057 0.5291 0.6843 0.027 Uiso 1 1 calc R . . . .
C36 C 0.88255(16) 0.40457(17) 0.02359(15) 0.0188(5) Uani 1 1 d . . . . .
C47 C 1.06323(17) 0.24315(16) 0.10506(14) 0.0169(5) Uani 1 1 d . . . . .
C50 C 1.16005(17) 0.14999(16) 0.02557(15) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.63987(16) 0.43091(16) 0.88936(14) 0.0163(5) Uani 1 1 d . . . . .
C6 C 0.62058(17) 0.50470(17) 1.03808(15) 0.0190(5) Uani 1 1 d . . . . .
C30 C 0.24250(18) 0.12585(16) 0.32280(15) 0.0191(5) Uani 1 1 d . U . . .
C53 C 1.06884(17) 0.03342(16) -0.11494(15) 0.0182(5) Uani 1 1 d . . . . .
C45 C 0.77011(17) 0.12588(16) -0.02244(15) 0.0185(5) Uani 1 1 d . . . . .
C10 C 0.59629(17) 0.64103(17) 0.97672(15) 0.0196(5) Uani 1 1 d . . . . .
H10 H 0.5898 0.6748 0.9315 0.024 Uiso 1 1 calc R . . . .
C26 C 0.38234(17) 0.08473(16) 0.35005(15) 0.0194(5) Uani 1 1 d . U . . .
C4 C 0.64622(17) 0.38190(17) 0.96028(15) 0.0203(5) Uani 1 1 d . . . . .
H4A H 0.6569 0.3255 0.9584 0.024 Uiso 1 1 calc R . . . .
C17 C 0.89653(17) 0.43310(17) 0.61707(15) 0.0191(5) Uani 1 1 d . . . . .
C43 C 0.84579(17) 0.53381(17) 0.20413(16) 0.0204(5) Uani 1 1 d . . . . .
H43 H 0.8427 0.4930 0.2433 0.024 Uiso 1 1 calc R . . . .
C44 C 0.85779(16) 0.50914(16) 0.12721(15) 0.0177(5) Uani 1 1 d . . . . .
C31 C 0.11051(17) 0.20023(18) 0.31787(16) 0.0230(5) Uani 1 1 d . U . . .
H31 H 0.0713 0.1794 0.2652 0.028 Uiso 1 1 calc R . . . .
C14 C 0.80762(17) 0.49830(16) 0.72528(15) 0.0171(5) Uani 1 1 d . . . . .
C52 C 1.16630(18) 0.05282(17) -0.08681(15) 0.0207(5) Uani 1 1 d . . . . .
H52 H 1.2005 0.0277 -0.1152 0.025 Uiso 1 1 calc R . . . .
C38 C 0.87186(18) 0.54980(18) -0.01135(16) 0.0240(6) Uani 1 1 d . . . . .
H38 H 0.8713 0.5920 -0.0495 0.029 Uiso 1 1 calc R . . . .
C37 C 0.88318(18) 0.46948(17) -0.03342(16) 0.0224(6) Uani 1 1 d . . . . .
H37 H 0.8912 0.4574 -0.0853 0.027 Uiso 1 1 calc R . . . .
C20 C 0.80361(17) 0.29984(16) 0.49041(15) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.61240(18) 0.54107(19) 1.11295(15) 0.0232(6) Uani 1 1 d . . . . .
H7 H 0.6168 0.5076 1.1584 0.028 Uiso 1 1 calc R . . . .
C33 C 0.17284(17) 0.26849(17) 0.44300(16) 0.0213(5) Uani 1 1 d . . . . .
H33 H 0.1809 0.3040 0.4910 0.026 Uiso 1 1 calc R . . . .
C46 C 1.01342(16) 0.17643(16) 0.04055(14) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.63645(17) 0.41844(18) 1.03051(15) 0.0219(5) Uani 1 1 d . . . . .
H5 H 0.6403 0.3856 1.0763 0.026 Uiso 1 1 calc R . . . .
C29 C 0.20930(19) 0.07784(17) 0.24622(16) 0.0239(6) Uani 1 1 d . . . . .
H29 H 0.1497 0.0754 0.2122 0.029 Uiso 1 1 calc R . . . .
C39 C 0.86073(17) 0.57238(17) 0.06773(16) 0.0211(5) Uani 1 1 d . . . . .
C51 C 1.21051(17) 0.10922(17) -0.01701(15) 0.0202(5) Uani 1 1 d . . . . .
H51 H 1.2750 0.1208 0.0027 0.024 Uiso 1 1 calc R . . . .
C23 C 0.56921(18) 0.14127(17) 0.52675(16) 0.0216(5) Uani 1 1 d . . . . .
H23 H 0.5996 0.1707 0.5789 0.026 Uiso 1 1 calc R . . . .
C40 C 0.85126(19) 0.65769(18) 0.08804(18) 0.0264(6) Uani 1 1 d . . . . .
H40 H 0.8522 0.6991 0.0492 0.032 Uiso 1 1 calc R . . . .
C25 C 0.53849(18) 0.05224(17) 0.41433(17) 0.0239(6) Uani 1 1 d . . . . .
H25 H 0.5409 0.0111 0.3744 0.029 Uiso 1 1 calc R . . . .
C41 C 0.8408(2) 0.68072(18) 0.16345(18) 0.0277(6) Uani 1 1 d . . . . .
H41 H 0.8352 0.7374 0.1757 0.033 Uiso 1 1 calc R . . . .
C32 C 0.09590(18) 0.25695(18) 0.37309(16) 0.0251(6) Uani 1 1 d . . . . .
H32 H 0.0451 0.2828 0.3659 0.030 Uiso 1 1 calc R . . . .
C19 C 0.89678(18) 0.33950(17) 0.49974(15) 0.0222(6) Uani 1 1 d . . . . .
H19 H 0.9277 0.3217 0.4638 0.027 Uiso 1 1 calc R . . . .
C18 C 0.94259(18) 0.40512(18) 0.56237(16) 0.0237(6) Uani 1 1 d . . . . .
H18 H 1.0047 0.4313 0.5686 0.028 Uiso 1 1 calc R . . . .
C66 C 0.61284(19) 0.4455(2) 0.44392(17) 0.0286(6) Uani 1 1 d . . . . .
H66A H 0.6311 0.4790 0.4969 0.043 Uiso 1 1 calc GR . . . .
H66B H 0.5958 0.3842 0.4514 0.043 Uiso 1 1 calc GR . . . .
H66C H 0.5607 0.4633 0.4078 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.3569(2) 0.03588(18) 0.27423(16) 0.0269(6) Uani 1 1 d . . . . .
H27 H 0.3971 0.0059 0.2587 0.032 Uiso 1 1 calc R . . . .
C42 C 0.83847(19) 0.61932(18) 0.22188(17) 0.0247(6) Uani 1 1 d . . . . .
C65 C 0.76684(19) 0.51808(19) 0.44402(19) 0.0314(7) Uani 1 1 d . . . . .
H65 H 0.7715 0.5439 0.4961 0.038 Uiso 1 1 calc R . . . .
C8 C 0.59826(18) 0.62391(19) 1.12073(16) 0.0257(6) Uani 1 1 d . . . . .
H8 H 0.5938 0.6467 1.1709 0.031 Uiso 1 1 calc R . . . .
C24 C 0.60371(18) 0.08046(18) 0.48761(17) 0.0261(6) Uani 1 1 d . . . . .
H24 H 0.6596 0.0632 0.5078 0.031 Uiso 1 1 calc R . . . .
C28 C 0.2692(2) 0.03349(19) 0.22263(17) 0.0294(6) Uani 1 1 d . . . . .
H28 H 0.2499 0.0015 0.1710 0.035 Uiso 1 1 calc R . . . .
C56 C 0.1393(2) -0.04755(19) 0.49264(18) 0.0299(6) Uani 1 1 d . . . . .
H56 H 0.1598 -0.0687 0.5442 0.036 Uiso 1 1 calc R . . . .
C62 C 0.7332(2) 0.2243(2) 0.7678(2) 0.0394(8) Uani 1 1 d . . . . .
H62 H 0.7334 0.2606 0.8128 0.047 Uiso 1 1 calc R . . . .
C59 C 0.5158(2) 0.8866(2) 0.90369(18) 0.0328(7) Uani 1 1 d . . . . .
H59 H 0.5324 0.9373 0.9396 0.039 Uiso 1 1 calc R . . . .
C57 C 0.0111(2) -0.0463(2) 0.37023(18) 0.0397(8) Uani 1 1 d . . . . .
H57A H -0.0371 -0.0170 0.3739 0.060 Uiso 1 1 calc GR . . . .
H57B H -0.0144 -0.0956 0.3293 0.060 Uiso 1 1 calc GR . . . .
H57C H 0.0590 -0.0063 0.3545 0.060 Uiso 1 1 calc GR . . . .
C63 C 0.8209(3) 0.1647(2) 0.68919(19) 0.0424(8) Uani 1 1 d . . . . .
H63A H 0.7594 0.1345 0.6580 0.064 Uiso 1 1 calc GR . . . .
H63B H 0.8569 0.1226 0.7108 0.064 Uiso 1 1 calc GR . . . .
H63C H 0.8500 0.2001 0.6535 0.064 Uiso 1 1 calc GR . . . .
C64 C 0.9020(2) 0.2709(2) 0.8104(2) 0.0454(8) Uani 1 1 d . . . . .
H64A H 0.9316 0.3119 0.7788 0.068 Uiso 1 1 calc GR . . . .
H64B H 0.9421 0.2323 0.8330 0.068 Uiso 1 1 calc GR . . . .
H64C H 0.8899 0.3022 0.8548 0.068 Uiso 1 1 calc GR . . . .
C58 C -0.0118(2) -0.1415(2) 0.4827(2) 0.0429(8) Uani 1 1 d . . . . .
H58A H -0.0342 -0.1939 0.4454 0.064 Uiso 1 1 calc GR . . . .
H58B H -0.0634 -0.1180 0.4878 0.064 Uiso 1 1 calc GR . . . .
H58C H 0.0215 -0.1553 0.5363 0.064 Uiso 1 1 calc GR . . . .
C67 C 0.6749(3) 0.4140(2) 0.32776(19) 0.0447(8) Uani 1 1 d . . . . .
H67A H 0.6461 0.3535 0.3291 0.067 Uiso 1 1 calc GR . . . .
H67B H 0.7335 0.4178 0.3160 0.067 Uiso 1 1 calc GR . . . .
H67C H 0.6350 0.4397 0.2853 0.067 Uiso 1 1 calc GR . . . .
C60 C 0.4151(3) 0.8032(3) 0.7801(2) 0.0585(11) Uani 1 1 d . . . . .
H60A H 0.4652 0.7738 0.7846 0.088 Uiso 1 1 calc GR . . . .
H60B H 0.3944 0.8189 0.7242 0.088 Uiso 1 1 calc GR . . . .
H60C H 0.3645 0.7648 0.7937 0.088 Uiso 1 1 calc GR . . . .
C61 C 0.3900(3) 0.9473(3) 0.8237(3) 0.0625(12) Uani 1 1 d . . . . .
H61A H 0.3308 0.9231 0.8327 0.094 Uiso 1 1 calc GR . . . .
H61B H 0.3809 0.9640 0.7678 0.094 Uiso 1 1 calc GR . . . .
H61C H 0.4210 0.9980 0.8621 0.094 Uiso 1 1 calc GR . . . .
H15B H 0.303(2) 0.148(3) 0.764(3) 0.080(17) Uiso 0.898(5) 1 d D . P A 1
O17 O 0.4617(17) 0.1283(16) 0.8512(15) 0.054(8) Uani 0.102(5) 1 d . . P A 2
H17A H 0.4074 0.1317 0.8525 0.081 Uiso 0.102(5) 1 d R . P A 2
H17B H 0.4962 0.1771 0.8751 0.081 Uiso 0.102(5) 1 d R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co2 O5 2.0955(17) . ?
Co2 N10 2.0875(19) . ?
Co2 N15 2.089(2) . ?
Co2 N13 2.168(2) . ?
Co2 N3 2.155(2) 2_666 ?
Co2 N17 2.147(2) . ?
Co1 O3 1.8935(17) . ?
Co1 O1 1.8915(16) . ?
Co1 N7 1.908(2) . ?
Co1 N6 1.8870(19) . ?
Co1 N12 1.8898(19) . ?
Co1 N1 1.9118(19) . ?
Co3 O8 1.8918(17) . ?
Co3 O6 1.8843(17) . ?
Co3 N29 1.8975(19) . ?
Co3 N24 1.900(2) . ?
Co3 N18 1.915(2) . ?
Co3 N23 1.902(2) . ?
O8 C47 1.315(3) . ?
O6 C36 1.300(3) . ?
O3 C14 1.301(3) . ?
O1 C3 1.302(3) . ?
O5 H5A 0.8551 . ?
O5 H5B 0.8548 . ?
O9 H9 0.8200 . ?
O9 C53 1.358(3) . ?
O4 H4 0.8200 . ?
O4 C20 1.355(3) . ?
O2 H2 0.8200 . ?
O2 C9 1.353(3) . ?
N7 N8 1.345(3) . ?
N7 C12 1.342(3) . ?
N6 N5 1.307(3) . ?
N6 C2 1.357(3) . ?
O11 C56 1.233(3) . ?
N12 N11 1.302(3) . ?
N12 C13 1.358(3) . ?
N1 N2 1.334(3) . ?
N1 C1 1.354(3) . ?
N10 N9 1.371(3) . ?
N10 C12 1.331(3) . ?
N29 N28 1.287(3) . ?
N29 C46 1.368(3) . ?
N5 C1 1.396(3) . ?
N19 N18 1.338(3) . ?
N19 N20 1.318(3) . ?
N15 C30 1.327(3) . ?
N15 C26 1.337(3) . ?
N2 N3 1.324(3) . ?
N24 N25 1.341(3) . ?
N24 C45 1.346(3) . ?
N11 C12 1.386(3) . ?
N18 C34 1.345(3) . ?
N13 N14 1.369(3) . ?
N13 C33 1.322(3) . ?
O7 H7A 0.8200 . ?
O7 C42 1.353(3) . ?
N3 Co2 2.155(2) 2_666 ?
N3 N4 1.366(3) . ?
N8 N9 1.310(3) . ?
N23 N22 1.309(3) . ?
N23 C35 1.357(3) . ?
N17 N16 1.372(3) . ?
N17 C23 1.327(3) . ?
N28 C45 1.405(3) . ?
N14 C30 1.414(3) . ?
N14 C31 1.361(3) . ?
N22 C34 1.386(3) . ?
N20 N21 1.358(3) . ?
N4 C1 1.314(3) . ?
N16 C26 1.400(3) . ?
N16 C25 1.366(3) . ?
O13 H13A 0.8498 . ?
O13 H13B 0.8501 . ?
O12 H12A 0.8503 . ?
O12 H12B 0.8495 . ?
N27 N26 1.363(3) . ?
N27 C45 1.318(3) . ?
N33 C66 1.448(3) . ?
N33 C65 1.310(4) . ?
N33 C67 1.444(4) . ?
N21 C34 1.327(3) . ?
O10 C59 1.231(3) . ?
N25 N26 1.325(3) . ?
O16 C65 1.235(4) . ?
N31 C59 1.305(4) . ?
N31 C60 1.442(4) . ?
N31 C61 1.463(4) . ?
C35 C36 1.431(3) . ?
C35 C44 1.445(3) . ?
N30 C56 1.333(4) . ?
N30 C57 1.449(4) . ?
N30 C58 1.460(4) . ?
O14 C62 1.228(4) . ?
C13 C22 1.450(3) . ?
C13 C14 1.437(3) . ?
C49 H49 0.9300 . ?
C49 C48 1.358(3) . ?
C49 C50 1.425(3) . ?
C11 C2 1.445(3) . ?
C11 C6 1.425(3) . ?
C11 C10 1.395(3) . ?
C2 C3 1.431(3) . ?
O15 H15A 0.8501 . ?
O15 H15B 0.821(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(3) . ?
C15 C14 1.411(4) . ?
C9 C10 1.386(3) . ?
C9 C8 1.402(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.419(3) . ?
N32 C62 1.336(4) . ?
N32 C63 1.437(4) . ?
N32 C64 1.444(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.404(3) . ?
C54 C53 1.384(3) . ?
C22 C21 1.400(3) . ?
C22 C17 1.417(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(3) . ?
C55 C50 1.424(3) . ?
C55 C46 1.445(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.428(4) . ?
C36 C37 1.411(4) . ?
C47 C46 1.417(3) . ?
C50 C51 1.410(3) . ?
C3 C4 1.422(3) . ?
C6 C7 1.411(3) . ?
C6 C5 1.426(4) . ?
C30 C29 1.382(3) . ?
C53 C52 1.403(4) . ?
C10 H10 0.9300 . ?
C26 C27 1.382(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.353(4) . ?
C17 C18 1.408(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.405(3) . ?
C43 C42 1.394(3) . ?
C44 C39 1.424(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.357(4) . ?
C52 H52 0.9300 . ?
C52 C51 1.370(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.357(4) . ?
C38 C39 1.426(4) . ?
C37 H37 0.9300 . ?
C20 C19 1.398(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.397(4) . ?
C5 H5 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.386(4) . ?
C39 C40 1.413(4) . ?
C51 H51 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.405(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.365(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.353(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(4) . ?
C32 H32 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.377(4) . ?
C18 H18 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C65 H65 0.9300 . ?
C8 H8 0.9300 . ?
C24 H24 0.9300 . ?
C28 H28 0.9300 . ?
C56 H56 0.9300 . ?
C62 H62 0.9300 . ?
C59 H59 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8501 . ?

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
O5 Co2 N13 85.95(7) . . ?
O5 Co2 N3 169.53(7) . 2_666 ?
O5 Co2 N17 91.53(7) . . ?
N10 Co2 O5 85.00(7) . . ?
N10 Co2 N15 176.70(8) . . ?
N10 Co2 N13 106.14(7) . . ?
N10 Co2 N3 92.22(8) . 2_666 ?
N10 Co2 N17 104.60(8) . . ?
N15 Co2 O5 98.26(7) . . ?
N15 Co2 N13 74.72(7) . . ?
N15 Co2 N3 84.66(7) . 2_666 ?
N15 Co2 N17 74.89(8) . . ?
N3 Co2 N13 85.13(8) 2_666 . ?
N17 Co2 N13 148.80(8) . . ?
N17 Co2 N3 98.94(8) . 2_666 ?
O3 Co1 N7 165.74(7) . . ?
O3 Co1 N1 89.32(8) . . ?
O1 Co1 O3 90.90(7) . . ?
O1 Co1 N7 90.44(8) . . ?
O1 Co1 N1 165.87(8) . . ?
N7 Co1 N1 92.82(8) . . ?
N6 Co1 O3 92.56(8) . . ?
N6 Co1 O1 85.12(8) . . ?
N6 Co1 N7 101.70(8) . . ?
N6 Co1 N12 177.67(9) . . ?
N6 Co1 N1 80.76(8) . . ?
N12 Co1 O3 85.20(8) . . ?
N12 Co1 O1 94.29(8) . . ?
N12 Co1 N7 80.55(8) . . ?
N12 Co1 N1 99.81(8) . . ?
O8 Co3 N29 84.92(8) . . ?
O8 Co3 N24 165.06(8) . . ?
O8 Co3 N18 89.87(8) . . ?
O8 Co3 N23 92.95(8) . . ?
O6 Co3 O8 91.57(7) . . ?
O6 Co3 N29 88.19(8) . . ?
O6 Co3 N24 91.30(8) . . ?
O6 Co3 N18 165.23(8) . . ?
O6 Co3 N23 84.85(8) . . ?
N29 Co3 N24 80.52(9) . . ?
N29 Co3 N18 106.58(8) . . ?
N29 Co3 N23 172.67(9) . . ?
N24 Co3 N18 91.09(9) . . ?
N24 Co3 N23 101.91(8) . . ?
N23 Co3 N18 80.39(8) . . ?
C47 O8 Co3 110.72(15) . . ?
C36 O6 Co3 111.01(15) . . ?
C14 O3 Co1 110.56(15) . . ?
C3 O1 Co1 110.42(15) . . ?
Co2 O5 H5A 109.7 . . ?
Co2 O5 H5B 109.6 . . ?
H5A O5 H5B 104.3 . . ?
C53 O9 H9 109.5 . . ?
C20 O4 H4 109.5 . . ?
C9 O2 H2 109.5 . . ?
N8 N7 Co1 142.61(15) . . ?
C12 N7 Co1 110.45(15) . . ?
C12 N7 N8 106.82(19) . . ?
N5 N6 Co1 121.33(15) . . ?
N5 N6 C2 124.50(19) . . ?
C2 N6 Co1 114.11(15) . . ?
N11 N12 Co1 121.19(15) . . ?
N11 N12 C13 124.91(19) . . ?
C13 N12 Co1 113.86(15) . . ?
N2 N1 Co1 142.63(15) . . ?
N2 N1 C1 106.66(18) . . ?
C1 N1 Co1 110.65(15) . . ?
N9 N10 Co2 120.38(15) . . ?
C12 N10 Co2 134.80(16) . . ?
C12 N10 N9 104.78(18) . . ?
N28 N29 Co3 120.94(16) . . ?
N28 N29 C46 125.1(2) . . ?
C46 N29 Co3 113.56(16) . . ?
N6 N5 C1 106.72(18) . . ?
N20 N19 N18 108.43(19) . . ?
C30 N15 Co2 120.32(16) . . ?
C30 N15 C26 118.8(2) . . ?
C26 N15 Co2 119.99(16) . . ?
N3 N2 N1 106.77(18) . . ?
N25 N24 Co3 142.16(16) . . ?
N25 N24 C45 106.3(2) . . ?
C45 N24 Co3 111.30(16) . . ?
N12 N11 C12 106.48(18) . . ?
N19 N18 Co3 142.80(16) . . ?
N19 N18 C34 106.57(19) . . ?
C34 N18 Co3 110.62(16) . . ?
N14 N13 Co2 112.04(14) . . ?
C33 N13 Co2 140.74(17) . . ?
C33 N13 N14 105.08(19) . . ?
C42 O7 H7A 109.5 . . ?
N2 N3 Co2 123.96(14) . 2_666 ?
N2 N3 N4 111.43(18) . . ?
N4 N3 Co2 122.34(15) . 2_666 ?
N9 N8 N7 108.08(18) . . ?
N22 N23 Co3 120.92(16) . . ?
N22 N23 C35 125.3(2) . . ?
C35 N23 Co3 113.76(16) . . ?
N16 N17 Co2 113.01(14) . . ?
C23 N17 Co2 141.89(18) . . ?
C23 N17 N16 104.9(2) . . ?
N29 N28 C45 107.13(19) . . ?
N13 N14 C30 119.03(19) . . ?
C31 N14 N13 110.9(2) . . ?
C31 N14 C30 130.0(2) . . ?
N23 N22 C34 106.68(19) . . ?
N19 N20 N21 109.29(19) . . ?
C1 N4 N3 103.41(18) . . ?
N17 N16 C26 119.21(19) . . ?
C25 N16 N17 110.7(2) . . ?
C25 N16 C26 129.9(2) . . ?
H13A O13 H13B 104.5 . . ?
H12A O12 H12B 109.5 . . ?
C45 N27 N26 103.9(2) . . ?
C65 N33 C66 120.4(2) . . ?
C65 N33 C67 122.6(3) . . ?
C67 N33 C66 116.9(2) . . ?
C34 N21 N20 105.60(19) . . ?
N8 N9 N10 109.94(19) . . ?
N26 N25 N24 107.22(19) . . ?
N25 N26 N27 110.8(2) . . ?
N18 C34 N22 121.3(2) . . ?
N21 C34 N18 110.1(2) . . ?
N21 C34 N22 128.5(2) . . ?
C59 N31 C60 120.3(3) . . ?
C59 N31 C61 121.5(3) . . ?
C60 N31 C61 117.5(3) . . ?
N23 C35 C36 110.0(2) . . ?
N23 C35 C44 128.6(2) . . ?
C36 C35 C44 121.4(2) . . ?
C56 N30 C57 121.7(3) . . ?
C56 N30 C58 121.0(2) . . ?
C57 N30 C58 117.3(2) . . ?
N7 C12 N11 121.3(2) . . ?
N10 C12 N7 110.4(2) . . ?
N10 C12 N11 128.3(2) . . ?
N12 C13 C22 128.5(2) . . ?
N12 C13 C14 110.2(2) . . ?
C14 C13 C22 121.1(2) . . ?
N1 C1 N5 120.5(2) . . ?
N4 C1 N1 111.7(2) . . ?
N4 C1 N5 127.7(2) . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.5(2) . . ?
C50 C49 H49 118.8 . . ?
C6 C11 C2 115.9(2) . . ?
C10 C11 C2 124.2(2) . . ?
C10 C11 C6 119.9(2) . . ?
N6 C2 C11 127.9(2) . . ?
N6 C2 C3 109.9(2) . . ?
C3 C2 C11 122.2(2) . . ?
H15A O15 H15B 104.2 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.1(2) . . ?
C14 C15 H15 120.4 . . ?
O2 C9 C10 121.4(2) . . ?
O2 C9 C8 117.5(2) . . ?
C10 C9 C8 121.1(2) . . ?
C49 C48 H48 120.4 . . ?
C49 C48 C47 119.3(2) . . ?
C47 C48 H48 120.4 . . ?
C62 N32 C63 120.7(3) . . ?
C62 N32 C64 122.2(3) . . ?
C63 N32 C64 117.0(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.9(2) . . ?
C21 C22 C13 124.2(2) . . ?
C21 C22 C17 119.3(2) . . ?
C17 C22 C13 116.5(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C54 C55 C50 119.2(2) . . ?
C54 C55 C46 124.3(2) . . ?
C50 C55 C46 116.5(2) . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.8(2) . . ?
C17 C16 H16 118.6 . . ?
O6 C36 C35 120.2(2) . . ?
O6 C36 C37 119.8(2) . . ?
C37 C36 C35 120.0(2) . . ?
O8 C47 C48 120.1(2) . . ?
O8 C47 C46 120.0(2) . . ?
C46 C47 C48 119.8(2) . . ?
C55 C50 C49 120.3(2) . . ?
C51 C50 C49 120.6(2) . . ?
C51 C50 C55 119.0(2) . . ?
O1 C3 C2 120.3(2) . . ?
O1 C3 C4 120.7(2) . . ?
C4 C3 C2 119.0(2) . . ?
C11 C6 C5 120.2(2) . . ?
C7 C6 C11 118.0(2) . . ?
C7 C6 C5 121.8(2) . . ?
N15 C30 N14 112.4(2) . . ?
N15 C30 C29 123.2(2) . . ?
C29 C30 N14 124.4(2) . . ?
O9 C53 C54 117.3(2) . . ?
O9 C53 C52 121.3(2) . . ?
C54 C53 C52 121.4(2) . . ?
N24 C45 N28 119.7(2) . . ?
N27 C45 N24 111.8(2) . . ?
N27 C45 N28 128.5(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
N15 C26 N16 112.2(2) . . ?
N15 C26 C27 122.8(2) . . ?
C27 C26 N16 125.1(2) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4A 120.5 . . ?
C22 C17 C16 120.5(2) . . ?
C18 C17 C22 119.3(2) . . ?
C18 C17 C16 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(2) . . ?
C43 C44 C35 125.2(2) . . ?
C43 C44 C39 118.9(2) . . ?
C39 C44 C35 116.0(2) . . ?
N14 C31 H31 126.6 . . ?
C32 C31 N14 106.9(2) . . ?
C32 C31 H31 126.6 . . ?
O3 C14 C13 119.9(2) . . ?
O3 C14 C15 120.3(2) . . ?
C15 C14 C13 119.8(2) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 C53 119.3(2) . . ?
C51 C52 H52 120.4 . . ?
C37 C38 H38 118.5 . . ?
C37 C38 C39 122.9(2) . . ?
C39 C38 H38 118.5 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 118.9(2) . . ?
C38 C37 H37 120.5 . . ?
O4 C20 C21 117.0(2) . . ?
O4 C20 C19 122.3(2) . . ?
C21 C20 C19 120.7(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7 119.0 . . ?
N13 C33 H33 124.4 . . ?
N13 C33 C32 111.2(2) . . ?
C32 C33 H33 124.4 . . ?
N29 C46 C55 128.2(2) . . ?
N29 C46 C47 110.5(2) . . ?
C47 C46 C55 121.2(2) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.5(2) . . ?
C4 C5 H5 118.2 . . ?
C30 C29 H29 121.6 . . ?
C30 C29 C28 116.8(2) . . ?
C28 C29 H29 121.6 . . ?
C44 C39 C38 120.7(2) . . ?
C40 C39 C44 118.8(2) . . ?
C40 C39 C38 120.5(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(2) . . ?
C52 C51 H51 119.4 . . ?
N17 C23 H23 124.3 . . ?
N17 C23 C24 111.3(2) . . ?
C24 C23 H23 124.3 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
N16 C25 H25 126.3 . . ?
C24 C25 N16 107.4(2) . . ?
C24 C25 H25 126.3 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C31 C32 C33 105.9(2) . . ?
C31 C32 H32 127.0 . . ?
C33 C32 H32 127.0 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
N33 C66 H66A 109.5 . . ?
N33 C66 H66B 109.5 . . ?
N33 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C26 C27 H27 121.5 . . ?
C28 C27 C26 117.1(2) . . ?
C28 C27 H27 121.5 . . ?
O7 C42 C43 122.0(2) . . ?
O7 C42 C41 117.2(2) . . ?
C41 C42 C43 120.8(2) . . ?
N33 C65 H65 117.1 . . ?
O16 C65 N33 125.9(3) . . ?
O16 C65 H65 117.1 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C23 C24 H24 127.2 . . ?
C25 C24 C23 105.6(2) . . ?
C25 C24 H24 127.2 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.3(2) . . ?
C27 C28 H28 119.4 . . ?
O11 C56 N30 124.8(3) . . ?
O11 C56 H56 117.6 . . ?
N30 C56 H56 117.6 . . ?
O14 C62 N32 125.1(3) . . ?
O14 C62 H62 117.4 . . ?
N32 C62 H62 117.4 . . ?
O10 C59 N31 125.2(3) . . ?
O10 C59 H59 117.4 . . ?
N31 C59 H59 117.4 . . ?
N30 C57 H57A 109.5 . . ?
N30 C57 H57B 109.5 . . ?
N30 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N32 C63 H63A 109.5 . . ?
N32 C63 H63B 109.5 . . ?
N32 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N32 C64 H64A 109.5 . . ?
N32 C64 H64B 109.5 . . ?
N32 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N30 C58 H58A 109.5 . . ?
N30 C58 H58B 109.5 . . ?
N30 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N33 C67 H67A 109.5 . . ?
N33 C67 H67B 109.5 . . ?
N33 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N31 C60 H60A 109.5 . . ?
N31 C60 H60B 109.5 . . ?
N31 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N31 C61 H61A 109.5 . . ?
N31 C61 H61B 109.5 . . ?
N31 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H17A O17 H17B 104.5 . . ?

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
Co2 N10 N9 N8 -177.66(14) . . . . ?
Co2 N10 C12 N7 177.07(16) . . . . ?
Co2 N10 C12 N11 -0.9(4) . . . . ?
Co2 N15 C30 N14 -6.8(3) . . . . ?
Co2 N15 C30 C29 171.2(2) . . . . ?
Co2 N15 C26 N16 9.3(3) . . . . ?
Co2 N15 C26 C27 -170.0(2) . . . . ?
Co2 N13 N14 C30 11.4(3) . . . . ?
Co2 N13 N14 C31 -166.43(17) . . . . ?
Co2 N13 C33 C32 160.0(2) . . . . ?
Co2 N3 N4 C1 -163.80(15) 2_666 . . . ?
Co2 N17 N16 C26 -1.8(3) . . . . ?
Co2 N17 N16 C25 -177.01(17) . . . . ?
Co2 N17 C23 C24 175.6(2) . . . . ?
Co1 O3 C14 C13 -5.6(3) . . . . ?
Co1 O3 C14 C15 173.01(18) . . . . ?
Co1 O1 C3 C2 -0.7(3) . . . . ?
Co1 O1 C3 C4 178.89(18) . . . . ?
Co1 N7 N8 N9 175.1(2) . . . . ?
Co1 N7 C12 N10 -176.57(15) . . . . ?
Co1 N7 C12 N11 1.6(3) . . . . ?
Co1 N6 N5 C1 -0.8(2) . . . . ?
Co1 N6 C2 C11 175.93(19) . . . . ?
Co1 N6 C2 C3 -4.0(2) . . . . ?
Co1 N12 N11 C12 1.3(2) . . . . ?
Co1 N12 C13 C22 -174.90(19) . . . . ?
Co1 N12 C13 C14 0.4(2) . . . . ?
Co1 N1 N2 N3 -177.8(2) . . . . ?
Co1 N1 C1 N5 0.4(3) . . . . ?
Co1 N1 C1 N4 178.88(16) . . . . ?
Co3 O8 C47 C48 179.72(18) . . . . ?
Co3 O8 C47 C46 -0.4(3) . . . . ?
Co3 O6 C36 C35 0.0(3) . . . . ?
Co3 O6 C36 C37 -179.03(18) . . . . ?
Co3 N29 N28 C45 -7.0(3) . . . . ?
Co3 N29 C46 C55 -171.5(2) . . . . ?
Co3 N29 C46 C47 6.0(2) . . . . ?
Co3 N24 N25 N26 -174.6(2) . . . . ?
Co3 N24 C45 N28 -1.8(3) . . . . ?
Co3 N24 C45 N27 176.97(17) . . . . ?
Co3 N18 C34 N22 -2.5(3) . . . . ?
Co3 N18 C34 N21 179.03(16) . . . . ?
Co3 N23 N22 C34 -0.3(2) . . . . ?
Co3 N23 C35 C36 5.1(2) . . . . ?
Co3 N23 C35 C44 -176.0(2) . . . . ?
O8 Co3 O6 C36 -90.53(16) . . . . ?
O8 Co3 N29 N28 -178.10(18) . . . . ?
O8 Co3 N29 C46 -5.20(16) . . . . ?
O8 Co3 N24 N25 158.9(3) . . . . ?
O8 Co3 N24 C45 -14.6(4) . . . . ?
O8 C47 C46 N29 -3.8(3) . . . . ?
O8 C47 C46 C55 174.0(2) . . . . ?
O6 Co3 O8 C47 -85.05(15) . . . . ?
O6 Co3 N29 N28 -86.36(18) . . . . ?
O6 Co3 N29 C46 86.53(16) . . . . ?
O6 Co3 N24 N25 -100.1(3) . . . . ?
O6 Co3 N24 C45 86.41(17) . . . . ?
O6 C36 C37 C38 -179.2(2) . . . . ?
O3 Co1 O1 C3 91.23(16) . . . . ?
O3 Co1 N6 N5 89.74(18) . . . . ?
O3 Co1 N6 C2 -87.60(17) . . . . ?
O3 Co1 N12 N11 179.79(18) . . . . ?
O3 Co1 N12 C13 -2.66(16) . . . . ?
O1 Co1 O3 C14 98.66(16) . . . . ?
O1 Co1 N6 N5 -179.57(18) . . . . ?
O1 Co1 N6 C2 3.09(16) . . . . ?
O1 Co1 N12 N11 89.25(18) . . . . ?
O1 Co1 N12 C13 -93.21(16) . . . . ?
O1 C3 C4 C5 178.3(2) . . . . ?
O9 C53 C52 C51 -179.3(2) . . . . ?
O4 C20 C19 C18 179.2(2) . . . . ?
O2 C9 C10 C11 179.5(2) . . . . ?
O2 C9 C8 C7 179.7(2) . . . . ?
N7 Co1 O3 C14 3.3(4) . . . . ?
N7 Co1 O1 C3 -102.96(16) . . . . ?
N7 Co1 N6 N5 -90.14(18) . . . . ?
N7 Co1 N6 C2 92.53(17) . . . . ?
N7 Co1 N12 N11 -0.48(17) . . . . ?
N7 Co1 N12 C13 177.06(17) . . . . ?
N7 N8 N9 N10 0.0(2) . . . . ?
N6 Co1 O3 C14 -176.19(16) . . . . ?
N6 Co1 O1 C3 -1.26(16) . . . . ?
N6 N5 C1 N1 0.2(3) . . . . ?
N6 N5 C1 N4 -178.0(2) . . . . ?
N6 C2 C3 O1 3.1(3) . . . . ?
N6 C2 C3 C4 -176.5(2) . . . . ?
N12 Co1 O3 C14 4.43(16) . . . . ?
N12 Co1 O1 C3 176.48(16) . . . . ?
N12 N11 C12 N7 -1.9(3) . . . . ?
N12 N11 C12 N10 175.9(2) . . . . ?
N12 C13 C22 C21 -4.5(4) . . . . ?
N12 C13 C22 C17 171.8(2) . . . . ?
N12 C13 C14 O3 3.6(3) . . . . ?
N12 C13 C14 C15 -175.1(2) . . . . ?
N1 Co1 O3 C14 -95.47(16) . . . . ?
N1 Co1 O1 C3 0.4(4) . . . . ?
N1 Co1 N6 N5 0.85(17) . . . . ?
N1 Co1 N6 C2 -176.49(17) . . . . ?
N1 Co1 N12 N11 -91.73(18) . . . . ?
N1 Co1 N12 C13 85.81(17) . . . . ?
N1 N2 N3 Co2 164.10(14) . . . 2_666 ?
N1 N2 N3 N4 0.9(2) . . . . ?
N29 Co3 O8 C47 2.99(16) . . . . ?
N29 Co3 O6 C36 -175.39(16) . . . . ?
N29 Co3 N24 N25 172.0(3) . . . . ?
N29 Co3 N24 C45 -1.54(16) . . . . ?
N29 N28 C45 N24 5.5(3) . . . . ?
N29 N28 C45 N27 -173.0(3) . . . . ?
N5 N6 C2 C11 -1.3(4) . . . . ?
N5 N6 C2 C3 178.8(2) . . . . ?
N19 N18 C34 N22 178.5(2) . . . . ?
N19 N18 C34 N21 0.1(3) . . . . ?
N19 N20 N21 C34 0.0(3) . . . . ?
N15 C30 C29 C28 -2.1(4) . . . . ?
N15 C26 C27 C28 -0.1(4) . . . . ?
N2 N1 C1 N5 -177.5(2) . . . . ?
N2 N1 C1 N4 1.0(3) . . . . ?
N2 N3 N4 C1 -0.3(2) . . . . ?
N24 Co3 O8 C47 15.9(4) . . . . ?
N24 Co3 O6 C36 104.14(16) . . . . ?
N24 Co3 N29 N28 5.26(18) . . . . ?
N24 Co3 N29 C46 178.15(17) . . . . ?
N24 N25 N26 N27 0.5(3) . . . . ?
N11 N12 C13 C22 2.5(4) . . . . ?
N11 N12 C13 C14 177.9(2) . . . . ?
N18 Co3 O8 C47 109.66(16) . . . . ?
N18 Co3 O6 C36 4.9(4) . . . . ?
N18 Co3 N29 N28 93.56(18) . . . . ?
N18 Co3 N29 C46 -93.54(17) . . . . ?
N18 Co3 N24 N25 65.3(3) . . . . ?
N18 Co3 N24 C45 -108.17(17) . . . . ?
N18 N19 N20 N21 0.0(3) . . . . ?
N13 N14 C30 N15 -3.7(3) . . . . ?
N13 N14 C30 C29 178.4(2) . . . . ?
N13 N14 C31 C32 -0.2(3) . . . . ?
N13 C33 C32 C31 0.6(3) . . . . ?
N3 N4 C1 N1 -0.5(3) . . . . ?
N3 N4 C1 N5 177.9(2) . . . . ?
N8 N7 C12 N10 0.4(3) . . . . ?
N8 N7 C12 N11 178.6(2) . . . . ?
N23 Co3 O8 C47 -169.98(16) . . . . ?
N23 Co3 O6 C36 2.29(16) . . . . ?
N23 Co3 N24 N25 -15.1(3) . . . . ?
N23 Co3 N24 C45 171.42(16) . . . . ?
N23 N22 C34 N18 1.9(3) . . . . ?
N23 N22 C34 N21 180.0(2) . . . . ?
N23 C35 C36 O6 -3.4(3) . . . . ?
N23 C35 C36 C37 175.6(2) . . . . ?
N23 C35 C44 C43 3.2(4) . . . . ?
N23 C35 C44 C39 -176.6(2) . . . . ?
N17 N16 C26 N15 -4.6(3) . . . . ?
N17 N16 C26 C27 174.8(2) . . . . ?
N17 N16 C25 C24 0.0(3) . . . . ?
N17 C23 C24 C25 -1.0(3) . . . . ?
N28 N29 C46 C55 1.0(4) . . . . ?
N28 N29 C46 C47 178.6(2) . . . . ?
N14 N13 C33 C32 -0.7(3) . . . . ?
N14 C30 C29 C28 175.6(2) . . . . ?
N14 C31 C32 C33 -0.2(3) . . . . ?
N22 N23 C35 C36 -177.9(2) . . . . ?
N22 N23 C35 C44 1.1(4) . . . . ?
N20 N19 N18 Co3 -178.5(2) . . . . ?
N20 N19 N18 C34 -0.1(3) . . . . ?
N20 N21 C34 N18 -0.1(3) . . . . ?
N20 N21 C34 N22 -178.3(2) . . . . ?
N16 N17 C23 C24 0.9(3) . . . . ?
N16 C26 C27 C28 -179.4(3) . . . . ?
N16 C25 C24 C23 0.6(3) . . . . ?
N9 N10 C12 N7 -0.4(3) . . . . ?
N9 N10 C12 N11 -178.4(2) . . . . ?
N25 N24 C45 N28 -177.6(2) . . . . ?
N25 N24 C45 N27 1.1(3) . . . . ?
N26 N27 C45 N24 -0.8(3) . . . . ?
N26 N27 C45 N28 177.8(2) . . . . ?
C35 N23 N22 C34 -177.1(2) . . . . ?
C35 C36 C37 C38 1.8(4) . . . . ?
C35 C44 C39 C38 0.5(3) . . . . ?
C35 C44 C39 C40 179.7(2) . . . . ?
C12 N7 N8 N9 -0.2(2) . . . . ?
C12 N10 N9 N8 0.3(2) . . . . ?
C13 N12 N11 C12 -175.9(2) . . . . ?
C13 C22 C21 C20 173.9(2) . . . . ?
C13 C22 C17 C16 2.6(3) . . . . ?
C13 C22 C17 C18 -176.0(2) . . . . ?
C1 N1 N2 N3 -1.1(2) . . . . ?
C49 C48 C47 O8 -178.1(2) . . . . ?
C49 C48 C47 C46 2.0(4) . . . . ?
C49 C50 C51 C52 -175.7(2) . . . . ?
C11 C2 C3 O1 -176.8(2) . . . . ?
C11 C2 C3 C4 3.6(3) . . . . ?
C11 C6 C7 C8 -1.1(4) . . . . ?
C11 C6 C5 C4 1.5(4) . . . . ?
C2 N6 N5 C1 176.2(2) . . . . ?
C2 C11 C6 C7 -179.7(2) . . . . ?
C2 C11 C6 C5 0.0(3) . . . . ?
C2 C11 C10 C9 -179.1(2) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C15 C16 C17 C22 0.4(4) . . . . ?
C15 C16 C17 C18 178.9(2) . . . . ?
C48 C49 C50 C55 -3.5(4) . . . . ?
C48 C49 C50 C51 173.7(2) . . . . ?
C48 C47 C46 N29 176.1(2) . . . . ?
C48 C47 C46 C55 -6.1(4) . . . . ?
C54 C55 C50 C49 177.3(2) . . . . ?
C54 C55 C50 C51 0.0(3) . . . . ?
C54 C55 C46 N29 4.8(4) . . . . ?
C54 C55 C46 C47 -172.5(2) . . . . ?
C54 C53 C52 C51 0.7(4) . . . . ?
C22 C13 C14 O3 179.3(2) . . . . ?
C22 C13 C14 C15 0.6(3) . . . . ?
C22 C21 C20 O4 -177.9(2) . . . . ?
C22 C21 C20 C19 2.9(4) . . . . ?
C22 C17 C18 C19 0.8(4) . . . . ?
C21 C22 C17 C16 179.1(2) . . . . ?
C21 C22 C17 C18 0.5(4) . . . . ?
C21 C20 C19 C18 -1.6(4) . . . . ?
C55 C54 C53 O9 -179.2(2) . . . . ?
C55 C54 C53 C52 0.8(4) . . . . ?
C55 C50 C51 C52 1.5(4) . . . . ?
C16 C15 C14 O3 -176.3(2) . . . . ?
C16 C15 C14 C13 2.3(4) . . . . ?
C16 C17 C18 C19 -177.8(2) . . . . ?
C36 C35 C44 C43 -177.9(2) . . . . ?
C36 C35 C44 C39 2.2(3) . . . . ?
C50 C49 C48 C47 2.8(4) . . . . ?
C50 C55 C46 N29 -177.4(2) . . . . ?
C50 C55 C46 C47 5.3(3) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C6 C11 C2 N6 177.6(2) . . . . ?
C6 C11 C2 C3 -2.5(3) . . . . ?
C6 C11 C10 C9 0.9(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C30 N15 C26 N16 178.8(2) . . . . ?
C30 N15 C26 C27 -0.5(4) . . . . ?
C30 N14 C31 C32 -177.7(2) . . . . ?
C30 C29 C28 C27 1.4(4) . . . . ?
C53 C54 C55 C50 -1.2(3) . . . . ?
C53 C54 C55 C46 176.5(2) . . . . ?
C53 C52 C51 C50 -1.9(4) . . . . ?
C45 N24 N25 N26 -1.0(3) . . . . ?
C45 N27 N26 N25 0.2(3) . . . . ?
C10 C11 C2 N6 -2.4(4) . . . . ?
C10 C11 C2 C3 177.5(2) . . . . ?
C10 C11 C6 C7 0.3(3) . . . . ?
C10 C11 C6 C5 179.9(2) . . . . ?
C10 C9 C8 C7 0.5(4) . . . . ?
C26 N15 C30 N14 -176.2(2) . . . . ?
C26 N15 C30 C29 1.7(4) . . . . ?
C26 N16 C25 C24 -174.5(3) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C17 C22 C21 C20 -2.3(3) . . . . ?
C43 C44 C39 C38 -179.4(2) . . . . ?
C43 C44 C39 C40 -0.1(4) . . . . ?
C44 C35 C36 O6 177.6(2) . . . . ?
C44 C35 C36 C37 -3.4(4) . . . . ?
C44 C43 C42 O7 -178.9(2) . . . . ?
C44 C43 C42 C41 1.5(4) . . . . ?
C44 C39 C40 C41 0.9(4) . . . . ?
C31 N14 C30 N15 173.7(2) . . . . ?
C31 N14 C30 C29 -4.2(4) . . . . ?
C14 C13 C22 C21 -179.4(2) . . . . ?
C14 C13 C22 C17 -3.0(3) . . . . ?
C14 C15 C16 C17 -2.9(4) . . . . ?
C38 C39 C40 C41 -179.8(3) . . . . ?
C37 C38 C39 C44 -2.2(4) . . . . ?
C37 C38 C39 C40 178.6(2) . . . . ?
C20 C19 C18 C17 -0.3(4) . . . . ?
C7 C6 C5 C4 -178.9(2) . . . . ?
C33 N13 N14 C30 178.4(2) . . . . ?
C33 N13 N14 C31 0.5(3) . . . . ?
C46 N29 N28 C45 -179.0(2) . . . . ?
C46 C55 C50 C49 -0.6(3) . . . . ?
C46 C55 C50 C51 -177.8(2) . . . . ?
C5 C6 C7 C8 179.3(2) . . . . ?
C39 C38 C37 C36 1.0(4) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C23 N17 N16 C26 174.6(2) . . . . ?
C23 N17 N16 C25 -0.6(3) . . . . ?
C40 C41 C42 O7 179.7(3) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C25 N16 C26 N15 169.5(2) . . . . ?
C25 N16 C26 C27 -11.1(4) . . . . ?
C66 N33 C65 O16 -174.3(3) . . . . ?
C42 C43 C44 C35 179.1(2) . . . . ?
C42 C43 C44 C39 -1.0(4) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C57 N30 C56 O11 -1.2(5) . . . . ?
C63 N32 C62 O14 -0.5(5) . . . . ?
C64 N32 C62 O14 178.2(3) . . . . ?
C58 N30 C56 O11 178.2(3) . . . . ?
C67 N33 C65 O16 2.0(4) . . . . ?
C60 N31 C59 O10 2.6(5) . . . . ?
C61 N31 C59 O10 172.3(3) . . . . ?

_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 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co2
_database_code_depnum_ccdc_archive 'CCDC 2003099'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2019-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H42 Co3 N26 O12, 2(H2 O), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H60 Co3 N28 O16'
_chemical_formula_weight         1558.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3778(9)
_cell_length_b                   12.6936(11)
_cell_length_c                   13.7782(13)
_cell_angle_alpha                89.076(4)
_cell_angle_beta                 83.116(4)
_cell_angle_gamma                81.505(4)
_cell_volume                     1610.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             801
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6368
_reflns_number_total             7458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.054
_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)+(0.0338P)²+1.6169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Free rotating group:
 O8(H8A)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C19(H19), C3(H3), C2(H2), C17(H17), C6(H6A), C5(H5A), C14(H14),
 C16(H16), C13(H13), C26(H26), C23(H23)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co2 Co 0.59607(3) 0.31655(2) 0.19700(2) 0.01137(7) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.0000 0.5000 0.01513(9) Uani 1 2 d S T P . .
O4 O 0.78067(14) 0.24246(10) 0.15047(10) 0.0166(3) Uani 1 1 d . . . . .
O5 O 0.20840(16) -0.13100(11) 0.16694(11) 0.0237(3) Uani 1 1 d . . . . .
H5 H 0.2510 -0.1342 0.2174 0.036 Uiso 1 1 calc GR . . . .
O3 O 0.55781(14) 0.33981(10) 0.06551(10) 0.0154(3) Uani 1 1 d . . . . .
O6 O 0.96381(17) 0.77457(11) 0.16660(12) 0.0263(3) Uani 1 1 d . . . . .
H6 H 1.0375 0.8056 0.1614 0.039 Uiso 1 1 calc GR . . . .
O2 O 0.40607(18) 0.09434(12) 0.62293(11) 0.0236(3) Uani 1 1 d . . . . .
O8 O 0.35680(18) -0.19401(12) 0.31611(12) 0.0253(3) Uani 1 1 d . . . . .
H8A H 0.3632 -0.2631 0.3148 0.038 Uiso 1 1 d G . . . .
O1 O 0.30213(16) 0.01432(12) 0.43960(11) 0.0248(3) Uani 1 1 d . . . . .
N3 N 0.61608(17) 0.26181(12) 0.32454(12) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.50251(16) 0.19589(12) 0.19068(11) 0.0126(3) Uani 1 1 d . . . . .
N4 N 0.69086(17) 0.43760(12) 0.19674(11) 0.0122(3) Uani 1 1 d . . . . .
N6 N 0.49097(17) 0.13152(12) 0.26438(12) 0.0148(3) Uani 1 1 d . . . . .
N5 N 0.43507(17) 0.41810(12) 0.24704(11) 0.0139(3) Uani 1 1 d . . . . .
N1 N 0.56777(18) 0.13494(12) 0.42733(12) 0.0162(3) Uani 1 1 d . . . . .
N8 N 0.66747(18) 0.28117(12) 0.40821(12) 0.0166(3) Uani 1 1 d . . . . .
N9 N 0.61921(17) 0.52985(12) 0.22435(12) 0.0144(3) Uani 1 1 d . . . . .
N10 N 0.36868(18) 0.58392(13) 0.29655(12) 0.0183(3) Uani 1 1 d . . . . .
N12 N 0.29639(18) 0.42700(13) 0.28742(12) 0.0191(3) Uani 1 1 d . . . . .
N7 N 0.63917(18) 0.20475(13) 0.46985(12) 0.0181(3) Uani 1 1 d . . . . .
N11 N 0.25637(18) 0.52704(13) 0.31630(13) 0.0205(4) Uani 1 1 d . . . . .
O7 O 0.1612(2) 0.22696(15) 0.59349(15) 0.0469(5) Uani 1 1 d . . . . .
N14 N 0.1813(2) 0.40427(17) 0.57599(15) 0.0329(5) Uani 1 1 d . . . . .
C18 C 1.0049(2) 0.66919(15) 0.14559(14) 0.0191(4) Uani 1 1 d . . . . .
C8 C 0.3313(2) 0.02148(14) 0.14012(15) 0.0161(4) Uani 1 1 d . . . . .
H8 H 0.3560 0.0179 0.2051 0.019 Uiso 1 1 calc R . . . .
C19 C 0.8997(2) 0.60321(15) 0.16615(14) 0.0167(4) Uani 1 1 d . . . . .
H19 H 0.8047 0.6317 0.1946 0.020 Uiso 1 1 calc R . . . .
C3 C 0.3847(2) 0.18446(16) -0.08740(14) 0.0189(4) Uani 1 1 d . . . . .
H3 H 0.3617 0.1837 -0.1527 0.023 Uiso 1 1 calc R . . . .
C22 C 0.4765(2) 0.51414(14) 0.25512(13) 0.0138(4) Uani 1 1 d . . . . .
C11 C 0.5560(2) 0.17235(14) 0.33800(14) 0.0142(4) Uani 1 1 d . . . . .
C7 C 0.2520(2) -0.05172(15) 0.10761(15) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.4599(2) 0.26121(15) -0.06117(14) 0.0173(4) Uani 1 1 d . . . . .
H2 H 0.4893 0.3123 -0.1076 0.021 Uiso 1 1 calc R . . . .
C17 C 1.1450(2) 0.62963(17) 0.10335(15) 0.0207(4) Uani 1 1 d . . . . .
H17 H 1.2154 0.6761 0.0892 0.025 Uiso 1 1 calc R . . . .
C4 C 0.3387(2) 0.10488(15) -0.02104(14) 0.0168(4) Uani 1 1 d . . . . .
C9 C 0.3750(2) 0.10109(14) 0.07614(14) 0.0140(4) Uani 1 1 d . . . . .
N13 N 0.1056(2) 0.10806(19) 0.38129(15) 0.0367(5) Uani 1 1 d . . . . .
C20 C 0.9345(2) 0.49430(15) 0.14467(13) 0.0140(4) Uani 1 1 d . . . . .
C6 C 0.2135(2) -0.04784(16) 0.01243(16) 0.0223(4) Uani 1 1 d . . . . .
H6A H 0.1578 -0.0981 -0.0084 0.027 Uiso 1 1 calc R . . . .
C1 C 0.49381(19) 0.26409(14) 0.03657(14) 0.0141(4) Uani 1 1 d . . . . .
C10 C 0.45485(19) 0.18270(14) 0.10321(13) 0.0127(3) Uani 1 1 d . . . . .
C21 C 0.8334(2) 0.41872(14) 0.16106(13) 0.0134(4) Uani 1 1 d . . . . .
C12 C 0.8750(2) 0.30807(15) 0.13688(13) 0.0148(4) Uani 1 1 d . . . . .
C15 C 1.0772(2) 0.45312(15) 0.10300(14) 0.0168(4) Uani 1 1 d . . . . .
C5 C 0.2569(2) 0.02920(16) -0.05053(15) 0.0214(4) Uani 1 1 d . . . . .
H5A H 0.2314 0.0315 -0.1153 0.026 Uiso 1 1 calc R . . . .
C14 C 1.1148(2) 0.34248(16) 0.08112(15) 0.0198(4) Uani 1 1 d . . . . .
H14 H 1.2114 0.3173 0.0536 0.024 Uiso 1 1 calc R . . . .
C16 C 1.1801(2) 0.52279(17) 0.08244(15) 0.0197(4) Uani 1 1 d . . . . .
H16 H 1.2754 0.4957 0.0537 0.024 Uiso 1 1 calc R . . . .
C13 C 1.0199(2) 0.27099(16) 0.09757(15) 0.0192(4) Uani 1 1 d . . . . .
H13 H 1.0503 0.1976 0.0830 0.023 Uiso 1 1 calc R . . . .
C28 C 0.1131(3) 0.5125(2) 0.58981(18) 0.0339(5) Uani 1 1 d . . . . .
H28A H 0.0104 0.5139 0.6148 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.1207 0.5503 0.5272 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.1614 0.5474 0.6369 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.1088(3) 0.3231(2) 0.60014(18) 0.0346(5) Uani 1 1 d . . . . .
H26 H 0.0090 0.3399 0.6244 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2330(2) 0.09865(19) 0.41509(16) 0.0268(5) Uani 1 1 d . . . . .
H23 H 0.2744 0.1619 0.4209 0.032 Uiso 1 1 calc R . . . .
C27 C 0.3345(3) 0.3861(3) 0.5402(2) 0.0426(6) Uani 1 1 d . . . . .
H27A H 0.3640 0.4524 0.5127 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.3525 0.3310 0.4894 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.3906 0.3627 0.5943 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.0291(3) 0.0194(3) 0.3702(2) 0.0539(8) Uani 1 1 d . . . . .
H24A H 0.0186 0.0107 0.3010 0.081 Uiso 1 1 calc GR . . . .
H24B H -0.0672 0.0328 0.4079 0.081 Uiso 1 1 calc GR . . . .
H24C H 0.0839 -0.0456 0.3941 0.081 Uiso 1 1 calc GR . . . .
C25 C 0.0355(4) 0.2145(3) 0.3578(3) 0.0651(10) Uani 1 1 d . . . . .
H25A H -0.0453 0.2376 0.4084 0.098 Uiso 1 1 calc GR . . . .
H25B H -0.0013 0.2127 0.2943 0.098 Uiso 1 1 calc GR . . . .
H25C H 0.1062 0.2644 0.3550 0.098 Uiso 1 1 calc GR . . . .
H2A H 0.331(4) 0.142(3) 0.623(3) 0.068(11) Uiso 1 1 d . . . . .
H2B H 0.467(3) 0.131(2) 0.652(2) 0.042(8) Uiso 1 1 d . . . . .
H8B H 0.324(4) -0.181(3) 0.373(3) 0.078(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co2 O4 1.8881(13) . ?
Co2 O3 1.8988(13) . ?
Co2 N3 1.8992(16) . ?
Co2 N2 1.8823(15) . ?
Co2 N4 1.8851(15) . ?
Co2 N5 1.9028(16) . ?
Co1 O2 2.1154(15) 2_656 ?
Co1 O2 2.1154(15) . ?
Co1 O1 2.1058(14) 2_656 ?
Co1 O1 2.1058(14) . ?
Co1 N1 2.1105(16) . ?
Co1 N1 2.1105(16) 2_656 ?
O4 C12 1.298(2) . ?
O5 H5 0.8400 . ?
O5 C7 1.365(2) . ?
O3 C1 1.297(2) . ?
O6 H6 0.8400 . ?
O6 C18 1.362(2) . ?
O2 H2A 0.86(4) . ?
O2 H2B 0.92(3) . ?
O8 H8A 0.8700 . ?
O8 H8B 0.82(4) . ?
O1 C23 1.231(3) . ?
N3 N8 1.341(2) . ?
N3 C11 1.341(2) . ?
N2 N6 1.297(2) . ?
N2 C10 1.356(2) . ?
N4 N9 1.299(2) . ?
N4 C21 1.356(2) . ?
N6 C11 1.389(2) . ?
N5 N12 1.341(2) . ?
N5 C22 1.343(2) . ?
N1 N7 1.365(2) . ?
N1 C11 1.323(2) . ?
N8 N7 1.315(2) . ?
N9 C22 1.397(2) . ?
N10 N11 1.362(2) . ?
N10 C22 1.321(2) . ?
N12 N11 1.323(2) . ?
O7 C26 1.247(3) . ?
N14 C28 1.433(3) . ?
N14 C26 1.333(3) . ?
N14 C27 1.448(3) . ?
C18 C19 1.387(3) . ?
C18 C17 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(3) . ?
C8 C9 1.405(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.361(3) . ?
C3 C4 1.431(3) . ?
C7 C6 1.400(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.423(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.374(3) . ?
C4 C9 1.419(3) . ?
C4 C5 1.407(3) . ?
C9 C10 1.443(2) . ?
N13 C23 1.322(3) . ?
N13 C24 1.441(4) . ?
N13 C25 1.461(4) . ?
C20 C21 1.442(3) . ?
C20 C15 1.419(3) . ?
C6 H6A 0.9500 . ?
C6 C5 1.371(3) . ?
C1 C10 1.430(3) . ?
C21 C12 1.435(3) . ?
C12 C13 1.416(3) . ?
C15 C14 1.425(3) . ?
C15 C16 1.404(3) . ?
C5 H5A 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.360(3) . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26 0.9500 . ?
C23 H23 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O4 Co2 O3 88.98(6) . . ?
O4 Co2 N3 90.34(6) . . ?
O4 Co2 N5 166.50(6) . . ?
O3 Co2 N3 165.97(6) . . ?
O3 Co2 N5 93.13(6) . . ?
N3 Co2 N5 90.80(7) . . ?
N2 Co2 O4 93.65(6) . . ?
N2 Co2 O3 85.15(6) . . ?
N2 Co2 N3 80.90(7) . . ?
N2 Co2 N4 177.26(7) . . ?
N2 Co2 N5 99.81(7) . . ?
N4 Co2 O4 85.48(6) . . ?
N4 Co2 O3 92.23(6) . . ?
N4 Co2 N3 101.69(7) . . ?
N4 Co2 N5 81.12(7) . . ?
O2 Co1 O2 180.0 . 2_656 ?
O1 Co1 O2 92.69(6) 2_656 2_656 ?
O1 Co1 O2 92.69(6) . . ?
O1 Co1 O2 87.31(6) 2_656 . ?
O1 Co1 O2 87.31(6) . 2_656 ?
O1 Co1 O1 180.00(8) . 2_656 ?
O1 Co1 N1 94.57(6) . . ?
O1 Co1 N1 85.43(6) . 2_656 ?
O1 Co1 N1 94.57(6) 2_656 2_656 ?
O1 Co1 N1 85.43(6) 2_656 . ?
N1 Co1 O2 89.32(6) 2_656 . ?
N1 Co1 O2 90.68(6) 2_656 2_656 ?
N1 Co1 O2 90.68(6) . . ?
N1 Co1 O2 89.32(6) . 2_656 ?
N1 Co1 N1 180.00(4) . 2_656 ?
C12 O4 Co2 110.19(12) . . ?
C7 O5 H5 109.5 . . ?
C1 O3 Co2 110.25(11) . . ?
C18 O6 H6 109.5 . . ?
Co1 O2 H2A 124(2) . . ?
Co1 O2 H2B 116.3(18) . . ?
H2A O2 H2B 101(3) . . ?
H8A O8 H8B 101.7 . . ?
C23 O1 Co1 125.13(15) . . ?
N8 N3 Co2 142.62(12) . . ?
C11 N3 Co2 110.38(12) . . ?
C11 N3 N8 106.99(15) . . ?
N6 N2 Co2 121.02(12) . . ?
N6 N2 C10 124.95(15) . . ?
C10 N2 Co2 113.99(12) . . ?
N9 N4 Co2 120.74(12) . . ?
N9 N4 C21 125.43(15) . . ?
C21 N4 Co2 113.74(12) . . ?
N2 N6 C11 106.60(14) . . ?
N12 N5 Co2 142.50(13) . . ?
N12 N5 C22 106.56(15) . . ?
C22 N5 Co2 110.42(12) . . ?
N7 N1 Co1 123.16(12) . . ?
C11 N1 Co1 132.05(13) . . ?
C11 N1 N7 104.79(15) . . ?
N7 N8 N3 107.55(15) . . ?
N4 N9 C22 106.88(14) . . ?
C22 N10 N11 104.25(15) . . ?
N11 N12 N5 107.30(15) . . ?
N8 N7 N1 110.15(15) . . ?
N12 N11 N10 110.54(16) . . ?
C28 N14 C27 117.5(2) . . ?
C26 N14 C28 121.4(2) . . ?
C26 N14 C27 121.0(2) . . ?
O6 C18 C19 116.75(18) . . ?
O6 C18 C17 121.76(18) . . ?
C19 C18 C17 121.47(18) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.37(18) . . ?
C9 C8 H8 120.3 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.48(18) . . ?
C20 C19 H19 120.3 . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 122.92(18) . . ?
C4 C3 H3 118.5 . . ?
N5 C22 N9 120.72(16) . . ?
N10 C22 N5 111.32(16) . . ?
N10 C22 N9 127.93(17) . . ?
N3 C11 N6 121.08(16) . . ?
N1 C11 N3 110.53(16) . . ?
N1 C11 N6 128.39(16) . . ?
O5 C7 C8 121.40(18) . . ?
O5 C7 C6 117.17(17) . . ?
C8 C7 C6 121.43(19) . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.23(18) . . ?
C1 C2 H2 120.4 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.37(18) . . ?
C16 C17 H17 120.3 . . ?
C9 C4 C3 120.29(17) . . ?
C5 C4 C3 120.92(18) . . ?
C5 C4 C9 118.79(18) . . ?
C8 C9 C4 119.77(17) . . ?
C8 C9 C10 123.87(17) . . ?
C4 C9 C10 116.35(17) . . ?
C23 N13 C24 123.5(2) . . ?
C23 N13 C25 118.4(3) . . ?
C24 N13 C25 118.1(2) . . ?
C19 C20 C21 124.32(17) . . ?
C19 C20 C15 119.43(17) . . ?
C15 C20 C21 116.25(17) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 C7 119.38(18) . . ?
C5 C6 H6A 120.3 . . ?
O3 C1 C2 120.79(17) . . ?
O3 C1 C10 120.21(17) . . ?
C2 C1 C10 118.99(17) . . ?
N2 C10 C9 127.61(17) . . ?
N2 C10 C1 110.28(16) . . ?
C1 C10 C9 122.10(17) . . ?
N4 C21 C20 128.06(17) . . ?
N4 C21 C12 110.04(16) . . ?
C12 C21 C20 121.88(17) . . ?
O4 C12 C21 120.42(17) . . ?
O4 C12 C13 120.17(17) . . ?
C13 C12 C21 119.41(17) . . ?
C20 C15 C14 120.21(18) . . ?
C16 C15 C20 119.29(18) . . ?
C16 C15 C14 120.49(18) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 C4 121.24(19) . . ?
C6 C5 H5A 119.4 . . ?
C15 C14 H14 118.2 . . ?
C13 C14 C15 123.54(19) . . ?
C13 C14 H14 118.2 . . ?
C17 C16 C15 120.94(19) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.69(18) . . ?
C14 C13 H13 120.7 . . ?
N14 C28 H28A 109.5 . . ?
N14 C28 H28B 109.5 . . ?
N14 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C26 N14 125.4(2) . . ?
O7 C26 H26 117.3 . . ?
N14 C26 H26 117.3 . . ?
O1 C23 N13 125.1(2) . . ?
O1 C23 H23 117.5 . . ?
N13 C23 H23 117.5 . . ?
N14 C27 H27A 109.5 . . ?
N14 C27 H27B 109.5 . . ?
N14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N13 C24 H24A 109.5 . . ?
N13 C24 H24B 109.5 . . ?
N13 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N13 C25 H25A 109.5 . . ?
N13 C25 H25B 109.5 . . ?
N13 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
Co2 O4 C12 C21 2.8(2) . . . . ?
Co2 O4 C12 C13 -176.96(14) . . . . ?
Co2 O3 C1 C2 -177.09(14) . . . . ?
Co2 O3 C1 C10 3.6(2) . . . . ?
Co2 N3 N8 N7 178.86(16) . . . . ?
Co2 N3 C11 N6 0.1(2) . . . . ?
Co2 N3 C11 N1 -179.01(13) . . . . ?
Co2 N2 N6 C11 0.68(19) . . . . ?
Co2 N2 C10 C9 -177.54(15) . . . . ?
Co2 N2 C10 C1 1.99(19) . . . . ?
Co2 N4 N9 C22 3.16(19) . . . . ?
Co2 N4 C21 C20 175.55(15) . . . . ?
Co2 N4 C21 C12 -2.60(19) . . . . ?
Co2 N5 N12 N11 171.73(16) . . . . ?
Co2 N5 C22 N9 2.9(2) . . . . ?
Co2 N5 C22 N10 -175.30(13) . . . . ?
Co1 O1 C23 N13 -176.78(17) . . . . ?
Co1 N1 N7 N8 -179.74(12) . . . . ?
Co1 N1 C11 N3 179.93(13) . . . . ?
Co1 N1 C11 N6 0.9(3) . . . . ?
O4 Co2 O3 C1 91.94(12) . . . . ?
O4 Co2 N3 N8 88.0(2) . . . . ?
O4 Co2 N3 C11 -93.43(13) . . . . ?
O4 Co2 N2 N6 89.22(14) . . . . ?
O4 Co2 N2 C10 -88.87(13) . . . . ?
O4 Co2 N4 N9 -179.92(14) . . . . ?
O4 Co2 N4 C21 3.34(13) . . . . ?
O4 C12 C13 C14 177.78(18) . . . . ?
O5 C7 C6 C5 -178.86(18) . . . . ?
O3 Co2 O4 C12 89.06(12) . . . . ?
O3 Co2 N3 N8 175.1(2) . . . . ?
O3 Co2 N3 C11 -6.3(3) . . . . ?
O3 Co2 N2 N6 177.88(14) . . . . ?
O3 Co2 N2 C10 -0.21(12) . . . . ?
O3 Co2 N4 N9 91.29(14) . . . . ?
O3 Co2 N4 C21 -85.45(13) . . . . ?
O3 C1 C10 N2 -3.8(2) . . . . ?
O3 C1 C10 C9 175.76(16) . . . . ?
O6 C18 C19 C20 178.93(17) . . . . ?
O6 C18 C17 C16 -179.12(18) . . . . ?
N3 Co2 O4 C12 -104.95(13) . . . . ?
N3 Co2 O3 C1 4.6(3) . . . . ?
N3 Co2 N2 N6 -0.54(14) . . . . ?
N3 Co2 N2 C10 -178.63(13) . . . . ?
N3 Co2 N4 N9 -90.50(14) . . . . ?
N3 Co2 N4 C21 92.76(13) . . . . ?
N3 N8 N7 N1 -0.5(2) . . . . ?
N2 Co2 O4 C12 174.14(12) . . . . ?
N2 Co2 O3 C1 -1.81(12) . . . . ?
N2 Co2 N3 N8 -178.4(2) . . . . ?
N2 Co2 N3 C11 0.21(13) . . . . ?
N2 N6 C11 N3 -0.5(2) . . . . ?
N2 N6 C11 N1 178.45(19) . . . . ?
N4 Co2 O4 C12 -3.25(12) . . . . ?
N4 Co2 O3 C1 177.37(12) . . . . ?
N4 Co2 N3 N8 2.5(2) . . . . ?
N4 Co2 N3 C11 -178.88(12) . . . . ?
N4 N9 C22 N5 -3.9(2) . . . . ?
N4 N9 C22 N10 173.96(18) . . . . ?
N4 C21 C12 O4 -0.2(2) . . . . ?
N4 C21 C12 C13 179.57(17) . . . . ?
N6 N2 C10 C9 4.5(3) . . . . ?
N6 N2 C10 C1 -176.01(16) . . . . ?
N5 Co2 O4 C12 -10.1(3) . . . . ?
N5 Co2 O3 C1 -101.40(12) . . . . ?
N5 Co2 N3 N8 -78.6(2) . . . . ?
N5 Co2 N3 C11 100.02(13) . . . . ?
N5 Co2 N2 N6 -89.78(14) . . . . ?
N5 Co2 N2 C10 92.14(13) . . . . ?
N5 Co2 N4 N9 -1.53(14) . . . . ?
N5 Co2 N4 C21 -178.27(14) . . . . ?
N5 N12 N11 N10 -0.9(2) . . . . ?
N8 N3 C11 N6 179.20(16) . . . . ?
N8 N3 C11 N1 0.1(2) . . . . ?
N9 N4 C21 C20 -1.0(3) . . . . ?
N9 N4 C21 C12 -179.17(16) . . . . ?
N12 N5 C22 N9 176.52(16) . . . . ?
N12 N5 C22 N10 -1.7(2) . . . . ?
N7 N1 C11 N3 -0.4(2) . . . . ?
N7 N1 C11 N6 -179.41(18) . . . . ?
N11 N10 C22 N5 1.1(2) . . . . ?
N11 N10 C22 N9 -176.95(18) . . . . ?
C18 C19 C20 C21 -178.74(18) . . . . ?
C18 C19 C20 C15 0.5(3) . . . . ?
C18 C17 C16 C15 0.0(3) . . . . ?
C8 C7 C6 C5 0.9(3) . . . . ?
C8 C9 C10 N2 1.2(3) . . . . ?
C8 C9 C10 C1 -178.27(17) . . . . ?
C19 C18 C17 C16 -0.6(3) . . . . ?
C19 C20 C21 N4 1.5(3) . . . . ?
C19 C20 C21 C12 179.49(18) . . . . ?
C19 C20 C15 C14 179.68(18) . . . . ?
C19 C20 C15 C16 -1.1(3) . . . . ?
C3 C2 C1 O3 -175.94(17) . . . . ?
C3 C2 C1 C10 3.4(3) . . . . ?
C3 C4 C9 C8 -178.91(17) . . . . ?
C3 C4 C9 C10 1.9(3) . . . . ?
C3 C4 C5 C6 179.46(19) . . . . ?
C22 N5 N12 N11 1.5(2) . . . . ?
C22 N10 N11 N12 -0.1(2) . . . . ?
C11 N3 N8 N7 0.3(2) . . . . ?
C11 N1 N7 N8 0.5(2) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C7 C8 C9 C10 178.48(17) . . . . ?
C7 C6 C5 C4 -0.4(3) . . . . ?
C2 C3 C4 C9 -2.1(3) . . . . ?
C2 C3 C4 C5 177.86(19) . . . . ?
C2 C1 C10 N2 176.88(16) . . . . ?
C2 C1 C10 C9 -3.6(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C4 C3 C2 C1 -0.6(3) . . . . ?
C4 C9 C10 N2 -179.63(17) . . . . ?
C4 C9 C10 C1 0.9(3) . . . . ?
C9 C8 C7 O5 179.41(17) . . . . ?
C9 C8 C7 C6 -0.4(3) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
C20 C21 C12 O4 -178.45(17) . . . . ?
C20 C21 C12 C13 1.3(3) . . . . ?
C20 C15 C14 C13 0.3(3) . . . . ?
C20 C15 C16 C17 0.9(3) . . . . ?
C10 N2 N6 C11 178.54(17) . . . . ?
C21 N4 N9 C22 179.50(17) . . . . ?
C21 C20 C15 C14 -1.0(3) . . . . ?
C21 C20 C15 C16 178.19(17) . . . . ?
C21 C12 C13 C14 -1.9(3) . . . . ?
C15 C20 C21 N4 -177.77(18) . . . . ?
C15 C20 C21 C12 0.2(3) . . . . ?
C15 C14 C13 C12 1.2(3) . . . . ?
C5 C4 C9 C8 1.1(3) . . . . ?
C5 C4 C9 C10 -178.08(17) . . . . ?
C14 C15 C16 C17 -179.94(19) . . . . ?
C16 C15 C14 C13 -178.85(19) . . . . ?
C28 N14 C26 O7 -177.5(2) . . . . ?
C27 N14 C26 O7 -1.2(4) . . . . ?
C24 N13 C23 O1 1.1(4) . . . . ?
C25 N13 C23 O1 178.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
