# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_dj-15-2-20190304
_database_code_depnum_ccdc_archive 'CCDC 2174565'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C22 H12 Co N12 O4), 2(C36 H24 Co N6), 6(C4 H9 N O), 7(H2 O)'
_chemical_formula_sum            'C184 H164 Co6 N66 O29'
_chemical_formula_weight         4117.38
_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 0.0181 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      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                   16.2176(4)
_cell_length_b                   17.0260(3)
_cell_length_c                   17.2151(3)
_cell_angle_alpha                82.777(2)
_cell_angle_beta                 75.137(2)
_cell_angle_gamma                83.919(2)
_cell_volume                     4544.47(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16619
_cell_measurement_temperature    213.99(11)
_cell_measurement_theta_max      76.0690
_cell_measurement_theta_min      2.5950
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    4.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (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    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62426
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.978
_diffrn_reflns_theta_min         2.624
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      213.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  14.00   0.50    0.10    --  -46.62  19.00  30.00   72
  2  ω    -56.00  17.00   0.50    0.10    --  -46.62  87.00 105.00  146
  3  ω     -1.00  29.00   0.50    0.10    --  -46.62  19.00 -90.00   60
  4  ω    -39.00  22.00   0.50    0.10    --  -46.62  37.00-120.00  122
  5  ω    -55.00 -29.00   0.50    2.50    -- -102.00 125.00-120.00   52
  6  ω    -54.00 -29.00   0.50    2.50    -- -102.00  77.00-180.00   50
  7  ω    -63.00 -29.00   0.50    2.50    -- -102.00 125.00-180.00   68
  8  ω   -104.00 -74.00   0.50    2.50    -- -102.00  77.00-180.00   60
  9  ω   -117.00 -81.00   0.50    2.50    -- -102.00 125.00-120.00   72
 10  ω   -115.00 -85.00   0.50    2.50    -- -102.00 125.00-180.00   60
 11  ω   -152.00-108.00   0.50    2.50    -- -102.00 -15.00-150.00   88
 12  ω   -171.00-102.00   0.50    2.50    -- -102.00 -87.00 -11.00  138
 13  ω   -119.00 -76.00   0.50    0.10    --  -46.62-125.00  30.00   86
 14  ω   -106.00 -71.00   0.50    0.10    --  -46.62-125.00 120.00   70
 15  ω    -17.00  74.00   0.50    0.10    --   46.62 -87.00 -11.00  182
 16  ω     22.00  68.00   0.50    0.10    --   46.62 -99.00  90.00   92
 17  ω     36.00  72.00   0.50    2.50    --  106.69 -61.00   0.00   72
 18  ω     75.00 127.00   0.50    2.50    --  106.69 -87.00 -11.00  104
 19  ω     71.00 114.00   0.50    2.50    --  106.69-125.00-150.00   86
 20  ω     35.00  74.00   0.50    2.50    --  106.69 -94.00 -60.00   78
 21  ω     50.00 113.00   0.50    2.50    --  106.69-125.00   0.00  126
 22  ω     36.00  93.00   0.50    2.50    --  106.69 -94.00-150.00  114
 23  ω     39.00  71.00   0.50    2.50    --  106.69 -61.00-120.00   64
 24  ω     41.00  98.00   0.50    2.50    --  106.69 -94.00 -90.00  114
 25  ω     38.00 114.00   0.50    2.50    --  106.69-125.00  30.00  152
 26  ω     36.00  72.00   0.50    2.50    --  106.69 -61.00  60.00   72
 27  ω     89.00 146.00   0.50    2.50    --  106.69  15.00  30.00  114
 28  ω    153.00 178.00   0.50    2.50    --  106.69  15.00  30.00   50
 29  ω    139.00 165.00   0.50    2.50    --  106.69  87.00 105.00   52
 30  ω    127.00 152.00   0.50    2.50    --  106.69 125.00 120.00   50
 31  ω     96.00 122.00   0.50    2.50    --  106.69 125.00 120.00   52
 32  ω     81.00 138.00   0.50    2.50    --  106.69  87.00 105.00  114
 33  ω     94.00 177.00   0.50    2.50    --  106.69  45.00  60.00  166
 34  ω     96.00 166.00   0.50    2.50    --  106.69  30.00 -30.00  140
 35  ω     90.00 131.00   0.50    2.50    --  106.69  61.00-120.00   82
 36  ω    -20.00  44.00   0.50    0.10    --   46.62 -37.00  30.00  128
 37  ω    -29.00   5.00   0.50    0.10    --   46.62 -19.00  90.00   68
 38  ω   -104.00 -79.00   0.50    2.50    -- -102.00  87.00 105.00   50
 39  ω    -65.00 -33.00   0.50    2.50    -- -102.00  61.00  90.00   64
 40  ω    -60.00 -35.00   0.50    2.50    -- -102.00 125.00  60.00   50
 41  ω   -117.00 -68.00   0.50    2.50    -- -102.00 125.00  60.00   98
 42  ω   -117.00 -30.00   0.50    2.50    -- -102.00 125.00 120.00  174
 43  ω   -174.00-124.00   0.50    2.50    -- -102.00 -61.00 -60.00  100
 44  ω   -174.00 -86.00   0.50    2.50    -- -102.00 -94.00  60.00  176
 45  ω   -163.00-137.00   0.50    2.50    -- -102.00 -94.00  90.00   52
;
_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      -0.0816315000
_diffrn_orient_matrix_UB_12      0.0568691000
_diffrn_orient_matrix_UB_13      0.0099075000
_diffrn_orient_matrix_UB_21      0.0478970000
_diffrn_orient_matrix_UB_22      0.0594724000
_diffrn_orient_matrix_UB_23      -0.0670325000
_diffrn_orient_matrix_UB_31      -0.0275451000
_diffrn_orient_matrix_UB_32      -0.0399625000
_diffrn_orient_matrix_UB_33      -0.0638113000
_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                13431
_reflns_number_total             18417
_reflns_odcompleteness_completeness 99.86
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1340
_refine_ls_number_reflns         18417
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.050
_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)+(0.1414P)²+0.3008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H15A,H15B} of O15, {H12A,H12B} of O12
 At 1.5 times of:
  All C(H,H,H) groups, {H16A,H16B} of O16, {H13A,H13B} of O13, {H14A,H14B} of
  O14, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O15(0.5) H15A(0.5) H15B(0.5) H96A(0.5) H96B(0.5) H96C(0.5)
 H96D(0.5) H96E(0.5) H96F(0.5) H97A(0.5) H97B(0.5) H97C(0.5) H97D(0.5)
 H97E(0.5) H97F(0.5) H99A(0.5) H99B(0.5) H99C(0.5) H99D(0.5) H99E(0.5)
 H99F(0.5) O18(0.5) N34(0.5) C95(0.5) O17(0.5) N33(0.5) C98(0.5) O13(0.4)
 H13A(0.4) H13B(0.4) O14(0.6) H14A(0.6) H14B(0.6)
4.a Riding coordinates:
 O12(H12A,H12B), O15(H15A,H15B), O13(H13A,H13B), O14(H14A,H14B)
4.b Free rotating group:
 O16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47),
 C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C57(H57), C58(H58), C59(H59),
  C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C69(H69), C70(H70),
 C71(H71), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78)
4.d Idealised Me refined as rotating group:
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C96(H96D,
 H96E,H96F), C97(H97A,H97B,H97C), C97(H97D,H97E,H97F), C99(H99A,H99B,H99C),
 C99(H99D,H99E,H99F)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O6(H6A), O8(H8A)
;
_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
Co3 Co 0.28905(4) 0.72069(3) 0.66939(3) 0.03885(15) Uani 1 1 d . . . . .
O1 O 0.22959(18) 0.79397(15) 0.60639(15) 0.0461(6) Uani 1 1 d . . . . .
O2 O 0.1155(2) 0.98591(18) 0.97335(18) 0.0598(8) Uani 1 1 d . . . . .
H2 H 0.106605 1.031841 0.984897 0.090 Uiso 1 1 calc GR . . . .
O3 O 0.38610(18) 0.78121(14) 0.63200(15) 0.0438(6) Uani 1 1 d . . . . .
O4 O 0.5135(2) 0.47927(17) 0.35661(19) 0.0563(7) Uani 1 1 d . . . . .
H4 H 0.552927 0.466526 0.318787 0.084 Uiso 1 1 calc GR . . . .
N13 N 0.2375(2) 0.78483(17) 0.75362(19) 0.0406(6) Uani 1 1 d . . . . .
N15 N 0.2511(2) 0.76714(18) 0.82527(19) 0.0444(7) Uani 1 1 d . . . . .
N16 N 0.3277(3) 0.6521(2) 0.8837(2) 0.0536(8) Uani 1 1 d . . . . .
N17 N 0.3735(3) 0.5880(2) 0.8492(2) 0.0558(9) Uani 1 1 d . . . . .
N18 N 0.3768(2) 0.59524(18) 0.7712(2) 0.0471(7) Uani 1 1 d . . . . .
N14 N 0.3327(2) 0.66336(18) 0.75403(18) 0.0425(6) Uani 1 1 d . . . . .
N11 N 0.3431(2) 0.65822(17) 0.58370(18) 0.0395(6) Uani 1 1 d . . . . .
N22 N 0.3072(2) 0.59937(19) 0.57061(19) 0.0457(7) Uani 1 1 d . . . . .
N21 N 0.1751(2) 0.5387(2) 0.6439(2) 0.0565(9) Uani 1 1 d . . . . .
N20 N 0.1135(3) 0.5602(2) 0.7098(2) 0.0623(9) Uani 1 1 d . . . . .
N19 N 0.1323(2) 0.6250(2) 0.7340(2) 0.0549(8) Uani 1 1 d . . . . .
N12 N 0.2058(2) 0.64683(19) 0.6846(2) 0.0463(7) Uani 1 1 d . . . . .
C0AA C 0.4373(2) 0.7532(2) 0.5685(2) 0.0402(7) Uani 1 1 d . . . . .
C1 C 0.1896(2) 0.8502(2) 0.7305(2) 0.0396(7) Uani 1 1 d . . . . .
C2 C 0.1882(3) 0.8509(2) 0.6479(2) 0.0456(8) Uani 1 1 d . . . . .
C3 C 0.1413(3) 0.9132(2) 0.6122(2) 0.0504(9) Uani 1 1 d . . . . .
H3 H 0.139976 0.914254 0.558391 0.061 Uiso 1 1 calc R . . . .
C4 C 0.0982(3) 0.9716(3) 0.6566(3) 0.0538(9) Uani 1 1 d . . . . .
H4A H 0.066580 1.011540 0.632385 0.065 Uiso 1 1 calc R . . . .
C5 C 0.0569(3) 1.0380(3) 0.7822(3) 0.0560(10) Uani 1 1 d . . . . .
H5 H 0.024733 1.077422 0.757798 0.067 Uiso 1 1 calc R . . . .
C6 C 0.0622(3) 1.0432(2) 0.8592(3) 0.0536(10) Uani 1 1 d . . . . .
H6 H 0.034770 1.086257 0.886322 0.064 Uiso 1 1 calc R . . . .
C7 C 0.1087(3) 0.9838(2) 0.8971(2) 0.0492(9) Uani 1 1 d . . . . .
C8 C 0.1487(2) 0.9186(2) 0.8575(2) 0.0427(8) Uani 1 1 d . . . . .
H8 H 0.177413 0.878022 0.884130 0.051 Uiso 1 1 calc R . . . .
C9 C 0.1461(2) 0.9137(2) 0.7777(2) 0.0418(7) Uani 1 1 d . . . . .
C10 C 0.0988(3) 0.9748(2) 0.7390(2) 0.0467(8) Uani 1 1 d . . . . .
C11 C 0.3026(3) 0.6958(2) 0.8235(2) 0.0427(8) Uani 1 1 d . . . . .
C12 C 0.4197(2) 0.6846(2) 0.5390(2) 0.0417(7) Uani 1 1 d . . . . .
C14 C 0.5115(3) 0.7931(2) 0.5268(2) 0.0483(8) Uani 1 1 d . . . . .
H14 H 0.522778 0.839790 0.543520 0.058 Uiso 1 1 calc R . . . .
C15 C 0.5652(3) 0.7616(2) 0.4621(3) 0.0517(9) Uani 1 1 d . . . . .
H15 H 0.612615 0.788641 0.434223 0.062 Uiso 1 1 calc R . . . .
C16 C 0.6147(3) 0.6556(3) 0.3712(2) 0.0516(9) Uani 1 1 d . . . . .
H16 H 0.663965 0.681364 0.346723 0.062 Uiso 1 1 calc R . . . .
C17 C 0.6035(3) 0.5860(2) 0.3452(2) 0.0504(9) Uani 1 1 d . . . . .
H17 H 0.645341 0.564075 0.304190 0.061 Uiso 1 1 calc R . . . .
C18 C 0.5288(3) 0.5477(2) 0.3804(2) 0.0438(8) Uani 1 1 d . . . . .
C19 C 0.4675(2) 0.5784(2) 0.4437(2) 0.0415(7) Uani 1 1 d . . . . .
H19 H 0.418501 0.551760 0.467084 0.050 Uiso 1 1 calc R . . . .
C20 C 0.4782(2) 0.6490(2) 0.4727(2) 0.0382(7) Uani 1 1 d . . . . .
C21 C 0.5529(3) 0.6895(2) 0.4347(2) 0.0454(8) Uani 1 1 d . . . . .
C22 C 0.2303(3) 0.5928(2) 0.6299(2) 0.0477(8) Uani 1 1 d . . . . .
Co2 Co 0.31195(4) 0.08160(4) 0.34425(4) 0.04779(17) Uani 1 1 d . . . . .
O5 O 0.3493(2) 0.00202(16) 0.41775(19) 0.0546(7) Uani 1 1 d . . . . .
O6 O 0.1588(3) 0.2891(2) 0.7048(3) 0.0829(11) Uani 1 1 d . . . . .
H6A H 0.153687 0.317540 0.663917 0.124 Uiso 1 1 calc GR . . . .
O7 O 0.41930(18) 0.12536(16) 0.32158(18) 0.0501(6) Uani 1 1 d . . . . .
O8 O 0.5262(2) -0.1558(2) 0.0225(2) 0.0692(9) Uani 1 1 d . . . . .
H8A H 0.569597 -0.182551 0.002062 0.104 Uiso 1 1 calc GR . . . .
N10 N 0.2664(2) 0.13715(19) 0.4373(2) 0.0518(8) Uani 1 1 d . . . . .
N26 N 0.2282(3) 0.2072(2) 0.4309(2) 0.0581(9) Uani 1 1 d . . . . .
N25 N 0.1985(3) 0.2945(2) 0.3169(3) 0.0690(11) Uani 1 1 d . . . . .
N24 N 0.2173(3) 0.2839(3) 0.2370(3) 0.0730(11) Uani 1 1 d . . . . .
N23 N 0.2569(3) 0.2129(2) 0.2245(3) 0.0645(10) Uani 1 1 d . . . . .
N9 N 0.2647(2) 0.1768(2) 0.2947(2) 0.0552(8) Uani 1 1 d . . . . .
N7 N 0.3622(2) 0.02440(19) 0.2530(2) 0.0487(7) Uani 1 1 d . . . . .
N30 N 0.3200(2) -0.0247(2) 0.2313(2) 0.0537(8) Uani 1 1 d . . . . .
N29 N 0.1752(3) -0.0672(2) 0.2858(3) 0.0632(10) Uani 1 1 d . . . . .
N28 N 0.1130(3) -0.0441(3) 0.3499(3) 0.0703(11) Uani 1 1 d . . . . .
N27 N 0.1389(3) 0.0094(3) 0.3859(3) 0.0667(10) Uani 1 1 d . . . . .
N8 N 0.2184(2) 0.0221(2) 0.3449(2) 0.0550(8) Uani 1 1 d . . . . .
C23 C 0.2819(3) 0.0981(2) 0.5064(3) 0.0495(9) Uani 1 1 d . . . . .
C24 C 0.3292(3) 0.0234(2) 0.4898(3) 0.0510(9) Uani 1 1 d . . . . .
C25 C 0.3531(3) -0.0258(2) 0.5541(3) 0.0607(11) Uani 1 1 d . . . . .
H25 H 0.383347 -0.074643 0.544659 0.073 Uiso 1 1 calc R . . . .
C26 C 0.3323(4) -0.0023(3) 0.6293(3) 0.0661(12) Uani 1 1 d . . . . .
H26 H 0.348572 -0.035679 0.670753 0.079 Uiso 1 1 calc R . . . .
C27 C 0.2675(4) 0.0956(3) 0.7263(3) 0.0684(12) Uani 1 1 d . . . . .
H27 H 0.284699 0.061785 0.766922 0.082 Uiso 1 1 calc R . . . .
C28 C 0.2244(4) 0.1673(4) 0.7440(3) 0.0732(14) Uani 1 1 d . . . . .
H28 H 0.212180 0.181343 0.796512 0.088 Uiso 1 1 calc R . . . .
C29 C 0.1990(3) 0.2188(3) 0.6844(3) 0.0666(12) Uani 1 1 d . . . . .
C30 C 0.2147(3) 0.1979(3) 0.6056(3) 0.0598(10) Uani 1 1 d . . . . .
H30 H 0.196314 0.232585 0.566135 0.072 Uiso 1 1 calc R . . . .
C31 C 0.2586(3) 0.1240(3) 0.5861(3) 0.0541(9) Uani 1 1 d . . . . .
C32 C 0.2863(3) 0.0721(3) 0.6472(3) 0.0602(11) Uani 1 1 d . . . . .
C33 C 0.2283(3) 0.2274(3) 0.3501(3) 0.0571(10) Uani 1 1 d . . . . .
C34 C 0.4458(3) 0.0395(2) 0.2175(2) 0.0460(8) Uani 1 1 d . . . . .
C35 C 0.4711(3) 0.0962(2) 0.2587(2) 0.0465(8) Uani 1 1 d . . . . .
C36 C 0.5556(3) 0.1219(2) 0.2313(3) 0.0541(10) Uani 1 1 d . . . . .
H36 H 0.572461 0.161377 0.255421 0.065 Uiso 1 1 calc R . . . .
C37 C 0.6108(3) 0.0875(3) 0.1693(3) 0.0547(10) Uani 1 1 d . . . . .
H37 H 0.665478 0.105204 0.150766 0.066 Uiso 1 1 calc R . . . .
C38 C 0.6515(3) -0.0126(3) 0.0723(3) 0.0592(10) Uani 1 1 d . . . . .
H38 H 0.707129 0.002983 0.058042 0.071 Uiso 1 1 calc R . . . .
C39 C 0.6319(3) -0.0725(3) 0.0354(3) 0.0605(11) Uani 1 1 d . . . . .
H39 H 0.673964 -0.097452 -0.003277 0.073 Uiso 1 1 calc R . . . .
C40 C 0.5478(3) -0.0960(3) 0.0566(3) 0.0550(10) Uani 1 1 d . . . . .
C41 C 0.4851(3) -0.0590(2) 0.1140(2) 0.0515(9) Uani 1 1 d . . . . .
H41 H 0.429512 -0.074510 0.126628 0.062 Uiso 1 1 calc R . . . .
C42 C 0.5041(3) 0.0018(2) 0.1535(2) 0.0463(8) Uani 1 1 d . . . . .
C43 C 0.5894(3) 0.0259(2) 0.1311(2) 0.0510(9) Uani 1 1 d . . . . .
C44 C 0.2384(3) -0.0245(3) 0.2848(3) 0.0537(9) Uani 1 1 d . . . . .
Co1 Co 0.31805(4) 0.61602(3) 0.23301(4) 0.04367(16) Uani 1 1 d . . . . .
N6 N 0.3048(2) 0.69738(19) 0.3197(2) 0.0474(7) Uani 1 1 d . . . . .
N5 N 0.4463(2) 0.6486(2) 0.21400(19) 0.0459(7) Uani 1 1 d . . . . .
N1 N 0.2899(2) 0.71189(19) 0.1484(2) 0.0489(7) Uani 1 1 d . . . . .
N2 N 0.1864(2) 0.6042(2) 0.2414(2) 0.0515(8) Uani 1 1 d . . . . .
N3 N 0.3569(2) 0.53043(18) 0.14805(19) 0.0464(7) Uani 1 1 d . . . . .
N4 N 0.3292(2) 0.5119(2) 0.3102(2) 0.0495(7) Uani 1 1 d . . . . .
C45 C 0.2348(3) 0.7164(3) 0.3764(3) 0.0537(9) Uani 1 1 d . . . . .
H45 H 0.186476 0.688690 0.383694 0.064 Uiso 1 1 calc R . . . .
C46 C 0.2322(3) 0.7772(3) 0.4254(3) 0.0577(10) Uani 1 1 d . . . . .
H46 H 0.183613 0.787383 0.466380 0.069 Uiso 1 1 calc R . . . .
C47 C 0.2997(3) 0.8208(2) 0.4134(2) 0.0528(9) Uani 1 1 d . . . . .
H47 H 0.297328 0.862090 0.444684 0.063 Uiso 1 1 calc R . . . .
C48 C 0.3747(3) 0.8033(2) 0.3524(2) 0.0482(9) Uani 1 1 d . . . . .
C49 C 0.4492(3) 0.8466(2) 0.3339(3) 0.0532(9) Uani 1 1 d . . . . .
H49 H 0.449297 0.890264 0.361379 0.064 Uiso 1 1 calc R . . . .
C50 C 0.5201(3) 0.8249(3) 0.2766(3) 0.0554(10) Uani 1 1 d . . . . .
H50 H 0.567652 0.854465 0.264660 0.067 Uiso 1 1 calc R . . . .
C51 C 0.5222(3) 0.7571(2) 0.2344(3) 0.0498(9) Uani 1 1 d . . . . .
C52 C 0.5954(3) 0.7295(3) 0.1769(3) 0.0590(10) Uani 1 1 d . . . . .
H52 H 0.644527 0.757006 0.162745 0.071 Uiso 1 1 calc R . . . .
C53 C 0.5930(3) 0.6622(3) 0.1425(3) 0.0619(11) Uani 1 1 d . . . . .
H53 H 0.641028 0.642565 0.105728 0.074 Uiso 1 1 calc R . . . .
C54 C 0.5180(3) 0.6231(3) 0.1628(3) 0.0552(10) Uani 1 1 d . . . . .
H54 H 0.517817 0.576779 0.139388 0.066 Uiso 1 1 calc R . . . .
C55 C 0.4495(3) 0.7144(2) 0.2505(2) 0.0436(8) Uani 1 1 d . . . . .
C56 C 0.3737(3) 0.7392(2) 0.3086(2) 0.0438(8) Uani 1 1 d . . . . .
C57 C 0.1372(3) 0.5486(3) 0.2848(3) 0.0665(12) Uani 1 1 d . . . . .
H57 H 0.159534 0.510930 0.319493 0.080 Uiso 1 1 calc R . . . .
C58 C 0.0537(4) 0.5451(4) 0.2801(3) 0.0780(15) Uani 1 1 d . . . . .
H58 H 0.021630 0.504545 0.310223 0.094 Uiso 1 1 calc R . . . .
C59 C 0.0183(3) 0.6009(4) 0.2315(4) 0.0766(15) Uani 1 1 d . . . . .
H59 H -0.037921 0.598870 0.228618 0.092 Uiso 1 1 calc R . . . .
C60 C 0.0681(3) 0.6617(3) 0.1857(3) 0.0630(11) Uani 1 1 d . . . . .
C61 C 0.0373(4) 0.7233(4) 0.1323(4) 0.0757(15) Uani 1 1 d . . . . .
H61 H -0.018773 0.724773 0.127731 0.091 Uiso 1 1 calc R . . . .
C62 C 0.0883(4) 0.7786(4) 0.0891(3) 0.0738(14) Uani 1 1 d . . . . .
H62 H 0.066457 0.818217 0.055847 0.089 Uiso 1 1 calc R . . . .
C63 C 0.1753(3) 0.7783(3) 0.0926(3) 0.0605(11) Uani 1 1 d . . . . .
C64 C 0.2314(4) 0.8342(3) 0.0493(3) 0.0742(15) Uani 1 1 d . . . . .
H64 H 0.211893 0.876331 0.017095 0.089 Uiso 1 1 calc R . . . .
C65 C 0.3139(4) 0.8274(3) 0.0538(3) 0.0710(14) Uani 1 1 d . . . . .
H65 H 0.351601 0.864012 0.023895 0.085 Uiso 1 1 calc R . . . .
C66 C 0.3421(3) 0.7645(3) 0.1041(3) 0.0587(10) Uani 1 1 d . . . . .
H66 H 0.399110 0.759651 0.106493 0.070 Uiso 1 1 calc R . . . .
C67 C 0.2076(3) 0.7181(2) 0.1440(2) 0.0497(9) Uani 1 1 d . . . . .
C68 C 0.1529(3) 0.6596(3) 0.1915(2) 0.0514(9) Uani 1 1 d . . . . .
C69 C 0.3637(3) 0.5393(3) 0.0693(2) 0.0551(10) Uani 1 1 d . . . . .
H69 H 0.347404 0.588451 0.045263 0.066 Uiso 1 1 calc R . . . .
C70 C 0.3945(4) 0.4776(3) 0.0210(3) 0.0640(12) Uani 1 1 d . . . . .
H70 H 0.398023 0.485636 -0.034143 0.077 Uiso 1 1 calc R . . . .
C71 C 0.4192(4) 0.4056(3) 0.0550(3) 0.0629(11) Uani 1 1 d . . . . .
H71 H 0.440547 0.364404 0.022973 0.076 Uiso 1 1 calc R . . . .
C72 C 0.4126(3) 0.3934(2) 0.1380(3) 0.0569(10) Uani 1 1 d . . . . .
C73 C 0.4363(4) 0.3192(3) 0.1802(3) 0.0664(12) Uani 1 1 d . . . . .
H73 H 0.462280 0.276903 0.151150 0.080 Uiso 1 1 calc R . . . .
C74 C 0.4210(4) 0.3108(3) 0.2616(3) 0.0671(13) Uani 1 1 d . . . . .
H74 H 0.436348 0.262216 0.287490 0.081 Uiso 1 1 calc R . . . .
C75 C 0.3825(3) 0.3734(3) 0.3086(3) 0.0571(10) Uani 1 1 d . . . . .
C76 C 0.3577(4) 0.3659(3) 0.3937(3) 0.0690(13) Uani 1 1 d . . . . .
H76 H 0.366841 0.317065 0.422371 0.083 Uiso 1 1 calc R . . . .
C77 C 0.3209(4) 0.4288(3) 0.4341(3) 0.0667(12) Uani 1 1 d . . . . .
H77 H 0.304418 0.423375 0.490295 0.080 Uiso 1 1 calc R . . . .
C78 C 0.3078(3) 0.5025(3) 0.3903(3) 0.0573(10) Uani 1 1 d . . . . .
H78 H 0.283352 0.545870 0.418326 0.069 Uiso 1 1 calc R . . . .
C79 C 0.3646(3) 0.4480(2) 0.2696(2) 0.0480(8) Uani 1 1 d . . . . .
C80 C 0.3786(3) 0.4580(2) 0.1828(2) 0.0484(8) Uani 1 1 d . . . . .
O9 O 0.0704(3) 1.1272(2) 1.0289(2) 0.0672(9) Uani 1 1 d . . . . .
N32 N 0.0352(3) 1.1948(3) 1.1376(2) 0.0636(10) Uani 1 1 d . . . . .
C81 C 0.0362(4) 1.2051(4) 1.2196(4) 0.0846(18) Uani 1 1 d . . . . .
H81A H 0.072554 1.246420 1.218817 0.127 Uiso 1 1 calc GR . . . .
H81B H 0.057652 1.156403 1.244730 0.127 Uiso 1 1 calc GR . . . .
H81C H -0.020796 1.219498 1.249713 0.127 Uiso 1 1 calc GR . . . .
C82 C -0.0148(4) 1.2542(3) 1.0975(4) 0.0771(15) Uani 1 1 d . . . . .
H82A H -0.061429 1.230418 1.087124 0.116 Uiso 1 1 calc GR . . . .
H82B H 0.020845 1.275601 1.047307 0.116 Uiso 1 1 calc GR . . . .
H82C H -0.036830 1.296115 1.131440 0.116 Uiso 1 1 calc GR . . . .
C83 C 0.0766(3) 1.1336(3) 1.0988(3) 0.0608(11) Uani 1 1 d . . . . .
C84 C 0.1309(4) 1.0737(3) 1.1391(4) 0.0765(14) Uani 1 1 d . . . . .
H84A H 0.096431 1.050559 1.189009 0.115 Uiso 1 1 calc GR . . . .
H84B H 0.176228 1.099317 1.149853 0.115 Uiso 1 1 calc GR . . . .
H84C H 0.154954 1.032889 1.104301 0.115 Uiso 1 1 calc GR . . . .
O11 O 0.7805(4) -0.3563(3) 0.0052(3) 0.1098(16) Uani 1 1 d . . . . .
N31 N 0.8418(5) -0.4753(5) 0.0353(5) 0.133(3) Uani 1 1 d . . . . .
C90 C 0.8794(9) -0.5531(6) 0.0154(9) 0.180(6) Uani 1 1 d . . . . .
H90A H 0.893754 -0.582705 0.062074 0.271 Uiso 1 1 calc GR . . . .
H90B H 0.930308 -0.547998 -0.027567 0.271 Uiso 1 1 calc GR . . . .
H90C H 0.839297 -0.580531 -0.001494 0.271 Uiso 1 1 calc GR . . . .
C91 C 0.8178(8) -0.4561(9) 0.1233(6) 0.160(5) Uani 1 1 d . . . . .
H91A H 0.758258 -0.463355 0.146534 0.240 Uiso 1 1 calc GR . . . .
H91B H 0.828342 -0.402034 0.125193 0.240 Uiso 1 1 calc GR . . . .
H91C H 0.851694 -0.490919 0.153400 0.240 Uiso 1 1 calc GR . . . .
C92 C 0.8206(6) -0.4217(5) -0.0160(6) 0.108(2) Uani 1 1 d . . . . .
C94 C 0.8414(6) -0.4372(6) -0.1024(5) 0.113(3) Uani 1 1 d . . . . .
H94A H 0.833058 -0.388596 -0.135253 0.170 Uiso 1 1 calc GR . . . .
H94B H 0.804731 -0.475185 -0.109110 0.170 Uiso 1 1 calc GR . . . .
H94C H 0.900021 -0.457873 -0.118494 0.170 Uiso 1 1 calc GR . . . .
O12 O 0.1475(3) 0.3963(2) 0.5863(3) 0.0969(14) Uani 1 1 d . . . . .
H12A H 0.136140 0.404669 0.540021 0.116 Uiso 1 1 d R . . . .
H12B H 0.156260 0.441139 0.599701 0.116 Uiso 1 1 d R . . . .
O15 O 0.8225(8) -0.2386(6) 0.0811(5) 0.117(4) Uani 0.5 1 d . . P . .
H15A H 0.851796 -0.204960 0.046126 0.141 Uiso 0.5 1 d R . P . .
H15B H 0.806646 -0.272520 0.056136 0.141 Uiso 0.5 1 d R . P . .
O16 O 0.6688(3) -0.2351(3) -0.0551(2) 0.0828(11) Uani 1 1 d . . . . .
H16A H 0.694754 -0.222155 -0.104355 0.124 Uiso 1 1 d G . . . .
H16B H 0.707363 -0.260090 -0.033733 0.124 Uiso 1 1 d G . . . .
C96 C 0.0211(6) 0.6960(7) 0.5844(5) 0.140(4) Uani 1 1 d . . . . .
H96A H -0.028363 0.671990 0.618406 0.209 Uiso 0.5 1 calc GR . P A 1
H96B H 0.019899 0.749903 0.595925 0.209 Uiso 0.5 1 calc GR . P A 1
H96C H 0.071920 0.666843 0.594487 0.209 Uiso 0.5 1 calc GR . P A 1
H96D H 0.072766 0.704742 0.598392 0.209 Uiso 0.5 1 calc GR . P B 2
H96E H 0.024176 0.642550 0.570999 0.209 Uiso 0.5 1 calc GR . P B 2
H96F H -0.026920 0.704299 0.629431 0.209 Uiso 0.5 1 calc GR . P B 2
C97 C -0.0200(5) 0.8409(5) 0.5058(5) 0.105(2) Uani 1 1 d . . . . .
H97A H 0.022387 0.878739 0.486287 0.157 Uiso 0.5 1 calc GR . P C 1
H97B H -0.024109 0.824650 0.562029 0.157 Uiso 0.5 1 calc GR . P C 1
H97C H -0.074355 0.864659 0.498950 0.157 Uiso 0.5 1 calc GR . P C 1
H97D H -0.071307 0.847752 0.486881 0.157 Uiso 0.5 1 calc GR . P D 2
H97E H 0.023541 0.870244 0.468519 0.157 Uiso 0.5 1 calc GR . P D 2
H97F H -0.031401 0.859885 0.557973 0.157 Uiso 0.5 1 calc GR . P D 2
C99 C 0.0122(4) 0.7777(4) 0.3717(3) 0.0795(15) Uani 1 1 d . . . . .
H99A H -0.041763 0.768949 0.362319 0.119 Uiso 0.5 1 calc GR . P E 1
H99B H 0.055169 0.738687 0.347544 0.119 Uiso 0.5 1 calc GR . P E 1
H99C H 0.028024 0.829796 0.348261 0.119 Uiso 0.5 1 calc GR . P E 1
H99D H 0.062467 0.806388 0.351005 0.119 Uiso 0.5 1 calc GR . P F 2
H99E H -0.037486 0.814484 0.381738 0.119 Uiso 0.5 1 calc GR . P F 2
H99F H 0.007780 0.743454 0.332961 0.119 Uiso 0.5 1 calc GR . P F 2
O18 O 0.0527(16) 0.6514(13) 0.4576(18) 0.111(7) Uani 0.5 1 d . . P G 1
N34 N 0.0049(6) 0.7708(6) 0.4597(8) 0.054(2) Uani 0.5 1 d . . P G 1
C95 C 0.0208(8) 0.6949(7) 0.4937(8) 0.065(3) Uani 0.5 1 d . . P G 1
O17 O 0.0282(16) 0.6351(12) 0.4475(14) 0.110(6) Uani 0.5 1 d . . P G 2
N33 N 0.0103(9) 0.7538(14) 0.5120(11) 0.111(5) Uani 0.5 1 d . . P G 2
C98 C 0.0182(11) 0.7299(17) 0.4472(12) 0.093(4) Uani 0.5 1 d . . P G 2
O13 O 0.118(2) 0.4059(18) 0.4398(18) 0.223(12) Uani 0.4 1 d . U P H 1
H13A H 0.074159 0.376226 0.446280 0.335 Uiso 0.4 1 d R . P H 1
H13B H 0.157479 0.376376 0.409090 0.335 Uiso 0.4 1 d R . P H 1
O14 O 0.0571(10) 0.4708(8) 0.4798(9) 0.170(5) Uani 0.6 1 d . . P I 2
H14A H 0.052076 0.519374 0.490108 0.254 Uiso 0.6 1 d R . P I 2
H14B H 0.006276 0.455664 0.494948 0.254 Uiso 0.6 1 d R . P I 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
Co3 O1 1.898(3) . ?
Co3 O3 1.900(3) . ?
Co3 N13 1.891(3) . ?
Co3 N14 1.898(3) . ?
Co3 N11 1.900(3) . ?
Co3 N12 1.889(3) . ?
O1 C2 1.300(5) . ?
O2 H2 0.8200 . ?
O2 C7 1.351(5) . ?
O3 C0AA 1.302(4) . ?
O4 H4 0.8200 . ?
O4 C18 1.350(5) . ?
N13 N15 1.301(4) . ?
N13 C1 1.366(5) . ?
N15 C11 1.398(5) . ?
N16 N17 1.365(5) . ?
N16 C11 1.323(5) . ?
N17 N18 1.320(5) . ?
N18 N14 1.338(4) . ?
N14 C11 1.335(5) . ?
N11 N22 1.281(4) . ?
N11 C12 1.370(5) . ?
N22 C22 1.400(5) . ?
N21 N20 1.365(5) . ?
N21 C22 1.310(5) . ?
N20 N19 1.317(5) . ?
N19 N12 1.333(5) . ?
N12 C22 1.356(5) . ?
C0AA C12 1.413(5) . ?
C0AA C14 1.426(6) . ?
C1 C2 1.428(5) . ?
C1 C9 1.445(5) . ?
C2 C3 1.410(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.353(6) . ?
C4 H4A 0.9300 . ?
C4 C10 1.428(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(6) . ?
C5 C10 1.401(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(6) . ?
C7 C8 1.389(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(5) . ?
C9 C10 1.425(5) . ?
C12 C20 1.437(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.356(6) . ?
C15 H15 0.9300 . ?
C15 C21 1.418(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(6) . ?
C16 C21 1.417(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(6) . ?
C18 C19 1.387(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.402(5) . ?
C20 C21 1.424(5) . ?
Co2 O5 1.895(3) . ?
Co2 O7 1.895(3) . ?
Co2 N10 1.905(4) . ?
Co2 N9 1.914(4) . ?
Co2 N7 1.908(4) . ?
Co2 N8 1.909(4) . ?
O5 C24 1.288(5) . ?
O6 H6A 0.8200 . ?
O6 C29 1.344(6) . ?
O7 C35 1.305(5) . ?
O8 H8A 0.8200 . ?
O8 C40 1.354(5) . ?
N10 N26 1.289(5) . ?
N10 C23 1.357(6) . ?
N26 C33 1.390(6) . ?
N25 N24 1.361(7) . ?
N25 C33 1.314(6) . ?
N24 N23 1.323(6) . ?
N23 N9 1.316(6) . ?
N9 C33 1.345(6) . ?
N7 N30 1.279(5) . ?
N7 C34 1.374(5) . ?
N30 C44 1.404(6) . ?
N29 N28 1.359(6) . ?
N29 C44 1.313(6) . ?
N28 N27 1.322(6) . ?
N27 N8 1.326(6) . ?
N8 C44 1.335(6) . ?
C23 C24 1.436(6) . ?
C23 C31 1.438(6) . ?
C24 C25 1.412(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.352(7) . ?
C26 H26 0.9300 . ?
C26 C32 1.427(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(8) . ?
C27 C32 1.416(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(9) . ?
C29 C30 1.398(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.413(6) . ?
C31 C32 1.420(7) . ?
C34 C35 1.417(6) . ?
C34 C42 1.427(6) . ?
C35 C36 1.427(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.357(7) . ?
C37 H37 0.9300 . ?
C37 C43 1.423(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.371(7) . ?
C38 C43 1.404(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.406(7) . ?
C40 C41 1.383(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.408(6) . ?
C42 C43 1.427(6) . ?
Co1 N6 2.118(3) . ?
Co1 N5 2.143(4) . ?
Co1 N1 2.140(3) . ?
Co1 N2 2.133(4) . ?
Co1 N3 2.128(3) . ?
Co1 N4 2.099(3) . ?
N6 C45 1.333(5) . ?
N6 C56 1.348(5) . ?
N5 C54 1.334(5) . ?
N5 C55 1.363(5) . ?
N1 C66 1.326(6) . ?
N1 C67 1.349(6) . ?
N2 C57 1.329(6) . ?
N2 C68 1.360(6) . ?
N3 C69 1.322(5) . ?
N3 C80 1.354(5) . ?
N4 C78 1.326(6) . ?
N4 C79 1.363(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.408(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.345(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.420(6) . ?
C48 C49 1.428(6) . ?
C48 C56 1.406(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.360(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.433(6) . ?
C51 C52 1.416(6) . ?
C51 C55 1.398(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.362(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.434(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.385(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.365(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.410(9) . ?
C60 C61 1.443(8) . ?
C60 C68 1.400(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.340(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.428(8) . ?
C63 C64 1.394(8) . ?
C63 C67 1.415(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.353(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.404(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.434(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.392(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.356(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.396(7) . ?
C72 C73 1.442(7) . ?
C72 C80 1.406(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.350(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.415(7) . ?
C75 C76 1.409(7) . ?
C75 C79 1.397(6) . ?
C76 H76 0.9300 . ?
C76 C77 1.352(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.406(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.443(6) . ?
O9 C83 1.252(6) . ?
N32 C81 1.450(7) . ?
N32 C82 1.448(7) . ?
N32 C83 1.333(6) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.498(8) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O11 C92 1.274(10) . ?
N31 C90 1.443(14) . ?
N31 C91 1.533(14) . ?
N31 C92 1.272(11) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C94 1.489(12) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
O12 H12A 0.8540 . ?
O12 H12B 0.8598 . ?
O15 H15A 0.8615 . ?
O15 H15B 0.8570 . ?
O16 H16A 0.8574 . ?
O16 H16B 0.8537 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C96 H96D 0.9600 . ?
C96 H96E 0.9600 . ?
C96 H96F 0.9600 . ?
C96 C95 1.565(16) . ?
C96 N33 1.52(2) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C97 H97D 0.9600 . ?
C97 H97E 0.9600 . ?
C97 H97F 0.9600 . ?
C97 N34 1.478(13) . ?
C97 N33 1.51(2) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C99 H99D 0.9600 . ?
C99 H99E 0.9600 . ?
C99 H99F 0.9600 . ?
C99 N34 1.479(14) . ?
C99 C98 1.46(2) . ?
O18 C95 1.04(3) . ?
N34 C95 1.377(15) . ?
O17 C98 1.60(3) . ?
N33 C98 1.21(2) . ?
O13 H13A 0.8861 . ?
O13 H13B 0.8793 . ?
O14 H14A 0.8595 . ?
O14 H14B 0.8548 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co3 O3 89.23(12) . . ?
O1 Co3 N11 94.99(12) . . ?
N13 Co3 O1 84.79(12) . . ?
N13 Co3 O3 93.34(12) . . ?
N13 Co3 N14 80.42(12) . . ?
N13 Co3 N11 178.45(14) . . ?
N14 Co3 O1 165.17(12) . . ?
N14 Co3 O3 92.79(13) . . ?
N14 Co3 N11 99.82(13) . . ?
N11 Co3 O3 85.12(12) . . ?
N12 Co3 O1 91.24(14) . . ?
N12 Co3 O3 165.95(12) . . ?
N12 Co3 N13 100.69(13) . . ?
N12 Co3 N14 90.34(15) . . ?
N12 Co3 N11 80.85(13) . . ?
C2 O1 Co3 111.0(2) . . ?
C7 O2 H2 109.5 . . ?
C0AA O3 Co3 110.0(2) . . ?
C18 O4 H4 109.5 . . ?
N15 N13 Co3 120.8(2) . . ?
N15 N13 C1 125.3(3) . . ?
C1 N13 Co3 113.9(2) . . ?
N13 N15 C11 107.0(3) . . ?
C11 N16 N17 104.2(3) . . ?
N18 N17 N16 110.0(3) . . ?
N17 N18 N14 107.8(3) . . ?
N18 N14 Co3 141.2(2) . . ?
C11 N14 Co3 111.7(2) . . ?
C11 N14 N18 106.5(3) . . ?
N22 N11 Co3 120.8(3) . . ?
N22 N11 C12 126.0(3) . . ?
C12 N11 Co3 113.2(2) . . ?
N11 N22 C22 107.6(3) . . ?
C22 N21 N20 104.6(3) . . ?
N19 N20 N21 110.4(3) . . ?
N20 N19 N12 107.6(3) . . ?
N19 N12 Co3 142.2(3) . . ?
N19 N12 C22 106.4(3) . . ?
C22 N12 Co3 111.2(3) . . ?
O3 C0AA C12 121.1(3) . . ?
O3 C0AA C14 119.6(3) . . ?
C12 C0AA C14 119.2(3) . . ?
N13 C1 C2 110.4(3) . . ?
N13 C1 C9 128.4(3) . . ?
C2 C1 C9 121.2(3) . . ?
O1 C2 C1 119.9(3) . . ?
O1 C2 C3 120.7(3) . . ?
C3 C2 C1 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4A 118.4 . . ?
C3 C4 C10 123.2(4) . . ?
C10 C4 H4A 118.4 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C10 121.5(4) . . ?
C10 C5 H5 119.3 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
O2 C7 C6 122.2(3) . . ?
O2 C7 C8 117.3(4) . . ?
C8 C7 C6 120.4(4) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C1 123.9(3) . . ?
C8 C9 C10 119.0(3) . . ?
C10 C9 C1 117.0(3) . . ?
C5 C10 C4 121.8(4) . . ?
C5 C10 C9 118.8(4) . . ?
C9 C10 C4 119.4(3) . . ?
N16 C11 N15 128.7(3) . . ?
N16 C11 N14 111.5(3) . . ?
N14 C11 N15 119.9(3) . . ?
N11 C12 C0AA 110.4(3) . . ?
N11 C12 C20 127.3(3) . . ?
C0AA C12 C20 122.2(3) . . ?
C0AA C14 H14 120.7 . . ?
C15 C14 C0AA 118.6(3) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 118.2 . . ?
C14 C15 C21 123.5(4) . . ?
C21 C15 H15 118.2 . . ?
C17 C16 H16 119.2 . . ?
C17 C16 C21 121.5(4) . . ?
C21 C16 H16 119.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
O4 C18 C17 122.4(3) . . ?
O4 C18 C19 117.0(4) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C12 125.3(3) . . ?
C19 C20 C21 118.5(3) . . ?
C21 C20 C12 116.3(3) . . ?
C15 C21 C20 119.8(3) . . ?
C16 C21 C15 121.3(4) . . ?
C16 C21 C20 118.8(3) . . ?
N21 C22 N22 129.5(3) . . ?
N21 C22 N12 111.0(4) . . ?
N12 C22 N22 119.5(3) . . ?
O5 Co2 N10 84.42(14) . . ?
O5 Co2 N9 164.89(15) . . ?
O5 Co2 N7 93.50(14) . . ?
O5 Co2 N8 90.55(15) . . ?
O7 Co2 O5 89.39(13) . . ?
O7 Co2 N10 93.13(14) . . ?
O7 Co2 N9 90.29(15) . . ?
O7 Co2 N7 85.11(13) . . ?
O7 Co2 N8 165.35(14) . . ?
N10 Co2 N9 80.51(16) . . ?
N10 Co2 N7 177.30(15) . . ?
N10 Co2 N8 101.44(16) . . ?
N7 Co2 N9 101.52(16) . . ?
N7 Co2 N8 80.28(15) . . ?
N8 Co2 N9 93.54(16) . . ?
C24 O5 Co2 111.2(3) . . ?
C29 O6 H6A 109.5 . . ?
C35 O7 Co2 110.0(2) . . ?
C40 O8 H8A 109.5 . . ?
N26 N10 Co2 120.5(3) . . ?
N26 N10 C23 125.3(4) . . ?
C23 N10 Co2 114.1(3) . . ?
N10 N26 C33 107.8(4) . . ?
C33 N25 N24 103.5(4) . . ?
N23 N24 N25 110.5(4) . . ?
N9 N23 N24 107.8(4) . . ?
N23 N9 Co2 142.8(3) . . ?
N23 N9 C33 106.5(4) . . ?
C33 N9 Co2 110.7(3) . . ?
N30 N7 Co2 120.8(3) . . ?
N30 N7 C34 125.7(4) . . ?
C34 N7 Co2 113.5(3) . . ?
N7 N30 C44 107.7(3) . . ?
C44 N29 N28 103.2(4) . . ?
N27 N28 N29 111.4(4) . . ?
N28 N27 N8 106.5(4) . . ?
N27 N8 Co2 141.6(3) . . ?
N27 N8 C44 107.0(4) . . ?
C44 N8 Co2 111.3(3) . . ?
N10 C23 C24 109.8(4) . . ?
N10 C23 C31 128.2(4) . . ?
C24 C23 C31 122.0(4) . . ?
O5 C24 C23 120.4(4) . . ?
O5 C24 C25 121.0(4) . . ?
C25 C24 C23 118.6(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C32 122.2(5) . . ?
C32 C26 H26 118.9 . . ?
C28 C27 H27 119.4 . . ?
C28 C27 C32 121.3(5) . . ?
C32 C27 H27 119.4 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
O6 C29 C28 117.7(5) . . ?
O6 C29 C30 121.5(5) . . ?
C28 C29 C30 120.8(5) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C23 124.6(4) . . ?
C30 C31 C32 119.1(4) . . ?
C32 C31 C23 116.2(4) . . ?
C27 C32 C26 120.7(5) . . ?
C27 C32 C31 118.7(5) . . ?
C31 C32 C26 120.6(4) . . ?
N25 C33 N26 127.7(4) . . ?
N25 C33 N9 111.8(4) . . ?
N9 C33 N26 120.5(4) . . ?
N7 C34 C35 109.6(4) . . ?
N7 C34 C42 128.0(4) . . ?
C35 C34 C42 122.2(4) . . ?
O7 C35 C34 121.8(4) . . ?
O7 C35 C36 118.9(3) . . ?
C34 C35 C36 119.3(4) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.5(4) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 118.3 . . ?
C36 C37 C43 123.3(4) . . ?
C43 C37 H37 118.3 . . ?
C39 C38 H38 119.3 . . ?
C39 C38 C43 121.5(4) . . ?
C43 C38 H38 119.3 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
O8 C40 C39 121.3(4) . . ?
O8 C40 C41 118.2(4) . . ?
C41 C40 C39 120.5(4) . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C34 125.3(4) . . ?
C41 C42 C43 118.2(4) . . ?
C43 C42 C34 116.5(3) . . ?
C37 C43 C42 119.8(4) . . ?
C38 C43 C37 120.8(4) . . ?
C38 C43 C42 119.4(4) . . ?
N29 C44 N30 128.1(4) . . ?
N29 C44 N8 111.9(4) . . ?
N8 C44 N30 120.0(4) . . ?
N6 Co1 N5 77.44(13) . . ?
N6 Co1 N1 89.52(13) . . ?
N6 Co1 N2 99.58(14) . . ?
N6 Co1 N3 168.60(14) . . ?
N1 Co1 N5 91.78(14) . . ?
N2 Co1 N5 169.74(14) . . ?
N2 Co1 N1 78.32(14) . . ?
N3 Co1 N5 92.25(13) . . ?
N3 Co1 N1 95.72(12) . . ?
N3 Co1 N2 91.40(14) . . ?
N4 Co1 N6 97.08(13) . . ?
N4 Co1 N5 97.19(14) . . ?
N4 Co1 N1 169.83(14) . . ?
N4 Co1 N2 92.91(14) . . ?
N4 Co1 N3 79.22(12) . . ?
C45 N6 Co1 127.4(3) . . ?
C45 N6 C56 118.5(3) . . ?
C56 N6 Co1 113.7(3) . . ?
C54 N5 Co1 129.7(3) . . ?
C54 N5 C55 117.1(4) . . ?
C55 N5 Co1 112.2(3) . . ?
C66 N1 Co1 127.8(3) . . ?
C66 N1 C67 119.1(4) . . ?
C67 N1 Co1 113.0(3) . . ?
C57 N2 Co1 128.3(4) . . ?
C57 N2 C68 118.6(4) . . ?
C68 N2 Co1 113.0(3) . . ?
C69 N3 Co1 129.4(3) . . ?
C69 N3 C80 118.4(3) . . ?
C80 N3 Co1 112.2(2) . . ?
C78 N4 Co1 128.4(3) . . ?
C78 N4 C79 118.7(4) . . ?
C79 N4 Co1 112.9(3) . . ?
N6 C45 H45 119.2 . . ?
N6 C45 C46 121.7(4) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.5(4) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C49 123.9(4) . . ?
C56 C48 C47 116.8(4) . . ?
C56 C48 C49 119.4(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.7(4) . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 123.2(4) . . ?
C55 C51 C50 119.5(4) . . ?
C55 C51 C52 117.3(4) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(4) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(4) . . ?
C54 C53 H53 120.2 . . ?
N5 C54 C53 123.4(4) . . ?
N5 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
N5 C55 C51 123.4(4) . . ?
N5 C55 C56 116.9(4) . . ?
C51 C55 C56 119.7(3) . . ?
N6 C56 C48 123.2(4) . . ?
N6 C56 C55 117.1(3) . . ?
C48 C56 C55 119.7(4) . . ?
N2 C57 H57 119.0 . . ?
N2 C57 C58 122.1(5) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 119.1(5) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 C61 123.7(5) . . ?
C68 C60 C59 117.2(5) . . ?
C68 C60 C61 119.0(5) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.9(5) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.8(5) . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 124.4(5) . . ?
C64 C63 C67 117.1(5) . . ?
C67 C63 C62 118.5(5) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.2(5) . . ?
C66 C65 H65 120.4 . . ?
N1 C66 C65 122.0(5) . . ?
N1 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
N1 C67 C63 122.1(4) . . ?
N1 C67 C68 117.9(4) . . ?
C63 C67 C68 120.0(4) . . ?
N2 C68 C60 122.6(4) . . ?
N2 C68 C67 117.7(4) . . ?
C60 C68 C67 119.7(4) . . ?
N3 C69 H69 118.8 . . ?
N3 C69 C70 122.4(4) . . ?
C70 C69 H69 118.8 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.5(4) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.1(4) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C73 124.5(4) . . ?
C71 C72 C80 116.8(4) . . ?
C80 C72 C73 118.6(4) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.5(4) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 119.0 . . ?
C73 C74 C75 122.1(4) . . ?
C75 C74 H74 119.0 . . ?
C76 C75 C74 124.5(4) . . ?
C79 C75 C74 119.1(4) . . ?
C79 C75 C76 116.4(4) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.8(4) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.2(4) . . ?
C78 C77 H77 120.4 . . ?
N4 C78 C77 121.9(5) . . ?
N4 C78 H78 119.0 . . ?
C77 C78 H78 119.0 . . ?
N4 C79 C75 122.9(4) . . ?
N4 C79 C80 117.3(3) . . ?
C75 C79 C80 119.7(4) . . ?
N3 C80 C72 122.7(4) . . ?
N3 C80 C79 117.6(3) . . ?
C72 C80 C79 119.7(4) . . ?
C82 N32 C81 117.1(4) . . ?
C83 N32 C81 123.4(5) . . ?
C83 N32 C82 119.5(4) . . ?
N32 C81 H81A 109.5 . . ?
N32 C81 H81B 109.5 . . ?
N32 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N32 C82 H82A 109.5 . . ?
N32 C82 H82B 109.5 . . ?
N32 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O9 C83 N32 119.8(5) . . ?
O9 C83 C84 120.7(4) . . ?
N32 C83 C84 119.5(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 N31 C91 120.1(9) . . ?
C92 N31 C90 123.4(10) . . ?
C92 N31 C91 116.3(9) . . ?
N31 C90 H90A 109.5 . . ?
N31 C90 H90B 109.5 . . ?
N31 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N31 C91 H91A 109.5 . . ?
N31 C91 H91B 109.5 . . ?
N31 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O11 C92 C94 119.7(8) . . ?
N31 C92 O11 121.5(9) . . ?
N31 C92 C94 118.8(8) . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H12A O12 H12B 108.0 . . ?
H15A O15 H15B 108.8 . . ?
H16A O16 H16B 104.9 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H96D C96 H96E 109.5 . . ?
H96D C96 H96F 109.5 . . ?
H96E C96 H96F 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
N33 C96 H96D 109.5 . . ?
N33 C96 H96E 109.5 . . ?
N33 C96 H96F 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
H97D C97 H97E 109.5 . . ?
H97D C97 H97F 109.5 . . ?
H97E C97 H97F 109.5 . . ?
N34 C97 H97A 109.5 . . ?
N34 C97 H97B 109.5 . . ?
N34 C97 H97C 109.5 . . ?
N33 C97 H97D 109.5 . . ?
N33 C97 H97E 109.5 . . ?
N33 C97 H97F 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
H99D C99 H99E 109.5 . . ?
H99D C99 H99F 109.5 . . ?
H99E C99 H99F 109.5 . . ?
N34 C99 H99A 109.5 . . ?
N34 C99 H99B 109.5 . . ?
N34 C99 H99C 109.5 . . ?
C98 C99 H99D 109.5 . . ?
C98 C99 H99E 109.5 . . ?
C98 C99 H99F 109.5 . . ?
C97 N34 C99 121.3(8) . . ?
C95 N34 C97 124.1(13) . . ?
C95 N34 C99 114.6(12) . . ?
O18 C95 C96 125(2) . . ?
O18 C95 N34 120(2) . . ?
N34 C95 C96 110.1(12) . . ?
C97 N33 C96 131.2(13) . . ?
C98 N33 C96 120(3) . . ?
C98 N33 C97 108(3) . . ?
C99 C98 O17 117.7(16) . . ?
N33 C98 C99 127(3) . . ?
N33 C98 O17 115(3) . . ?
H13A O13 H13B 98.6 . . ?
H14A O14 H14B 105.1 . . ?

_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 2.817
_oxdiff_exptl_absorpt_empirical_full_min 0.395
####################################################################### 
# 
# 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_co-373k_sq
_database_code_depnum_ccdc_archive 'CCDC 2174568'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2022-08-19 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Co N6, 2(C22 H12 Co N12 O4)'
_chemical_formula_sum            'C90 H84 Co3 N34 O13'
_chemical_formula_weight         2026.70
_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 0.0181 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      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                   11.53950(10)
_cell_length_b                   15.21920(10)
_cell_length_c                   28.7586(2)
_cell_angle_alpha                77.0300(10)
_cell_angle_beta                 80.5910(10)
_cell_angle_gamma                72.9510(10)
_cell_volume                     4679.57(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28674
_cell_measurement_temperature    373.0(3)
_cell_measurement_theta_max      71.6810
_cell_measurement_theta_min      3.0860
_shelx_estimated_absorpt_T_max   0.447
_shelx_estimated_absorpt_T_min   0.327
_exptl_absorpt_coefficient_mu    4.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2094
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            54432
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.964
_diffrn_reflns_theta_min         3.092
_diffrn_ambient_temperature      373
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -18.00   0.50    0.10    --    0.00 -64.00 -50.00  104
  2  ω    -12.00  73.00   0.50    0.78    --   55.56 -64.00 -50.00  170
  3  ω     30.00  91.00   0.50    0.78    --   55.56-125.00 -60.00  122
  4  ω     46.00 111.00   0.50    0.78    --   55.56-125.00-150.00  130
  5  ω     77.00 105.00   0.50    4.11    --  111.11-111.00 -60.00   56
  6  ω     82.00 108.00   0.50    4.11    --  111.11-111.00   0.00   52
  7  ω     72.00 107.00   0.50    4.11    --  111.11-111.00  90.00   70
  8  ω     73.00 105.00   0.50    4.11    --  111.11-111.00 120.00   64
  9  ω     43.00  71.00   0.50    4.11    --  111.11 -63.00  60.00   56
 10  ω     27.00  53.00   0.50    4.11    --  111.11 -50.00  90.00   52
 11  ω     30.00  74.00   0.50    4.11    --  111.11 -63.00  90.00   88
 12  ω     19.00  44.00   0.50    0.78    --   55.56 -37.00 150.00   50
 13  ω     22.00  65.00   0.50    4.11    --  111.11-111.00  90.00   86
 14  ω     27.00  98.00   0.50    4.11    --  111.11-111.00  60.00  142
 15  ω     29.00  54.00   0.50    4.11    --  111.11 -64.00 -50.00   50
 16  ω     38.00 105.00   0.50    4.11    --  111.11 -91.00 -30.00  134
 17  ω     67.00 108.00   0.50    4.11    --  111.11-111.00-120.00   82
 18  ω     61.00 108.00   0.50    4.11    --  111.11-111.00-180.00   94
 19  ω     47.00  88.00   0.50    4.11    --  111.11 -91.00-180.00   82
 20  ω     29.00  77.00   0.50    4.11    --  111.11 -63.00-180.00   96
 21  ω     30.00  76.00   0.50    4.11    --  111.11 -63.00-150.00   92
 22  ω     27.00  59.00   0.50    4.11    --  111.11 -50.00 -60.00   64
 23  ω     30.00  62.00   0.50    4.11    --  111.11 -63.00 -90.00   64
 24  ω     24.00  62.00   0.50    4.11    --  111.11-111.00-120.00   76
 25  ω     24.00  50.00   0.50    4.11    --  111.11-111.00 -60.00   52
 26  ω     23.00 100.00   0.50    4.11    --  111.11-111.00 -30.00  154
 27  ω     23.00  48.00   0.50    4.11    --  111.11-111.00-180.00   50
 28  ω    129.00 173.00   0.50    4.11    --  111.11  50.00   0.00   88
 29  ω    111.00 137.00   0.50    4.11    --  111.11 111.00 -60.00   52
 30  ω    113.00 138.00   0.50    0.78    --   55.56 125.00-150.00   50
 31  ω     92.00 134.00   0.50    4.11    --  111.11 178.00-120.00   84
 32  ω     79.00 133.00   0.50    0.78    --   55.56 125.00   0.00  108
 33  ω     94.00 168.00   0.50    4.11    --  111.11 111.00  30.00  148
 34  ω    111.00 146.00   0.50    4.11    --  111.11 178.00   0.00   70
 35  ω    100.00 126.00   0.50    4.11    --  111.11 111.00  90.00   52
 36  ω     72.00 167.00   0.50    4.11    --  111.11  64.00  86.00  190
 37  ω     72.00 163.00   0.50    4.11    --  111.11  63.00  30.00  182
 38  ω     76.00 119.00   0.50    4.11    --  111.11  50.00   0.00   86
 39  ω     27.00 125.00   0.50    0.78    --   55.56  64.00  86.00  196
 40  ω     61.00  86.00   0.50    4.11    --  111.11 178.00   0.00   50
 41  ω     50.00 142.00   0.50    4.11    --  111.11 178.00 -90.00  184
 42  ω     47.00  86.00   0.50    4.11    --  111.11 178.00-120.00   78
 43  ω    -39.00  62.00   0.50    0.10    --    0.00  64.00  86.00  202
 44  ω    -17.00   9.00   0.50    0.78    --  -55.56  64.00  86.00   52
 45  ω    -37.00  26.00   0.50    0.78    --  -55.56  37.00  60.00  126
 46  ω    -25.00  26.00   0.50    0.78    --  -55.56  19.00 -60.00  102
 47  ω    -14.00  11.00   0.50    0.78    --  -55.56  19.00 -90.00   50
 48  ω    -34.00   7.00   0.50    0.78    --  -55.56  37.00-150.00   82
 49  ω    -54.00 -19.00   0.50    4.11    -- -102.00  50.00-180.00   70
 50  ω   -111.00 -85.00   0.50    4.11    -- -102.00 -50.00 -90.00   52
 51  ω   -122.00 -18.00   0.50    0.78    --  -55.56 -64.00 -50.00  208
 52  ω    -64.00 -31.00   0.50    4.11    -- -102.00  64.00  86.00   66
 53  ω    -75.00 -47.00   0.50    4.11    -- -102.00 178.00 150.00   56
 54  ω   -119.00 -94.00   0.50    4.11    -- -102.00 178.00 150.00   50
 55  ω   -110.00 -40.00   0.50    4.11    -- -102.00 178.00 -90.00  140
 56  ω    -93.00 -68.00   0.50    0.10    --    0.00 178.00-180.00   50
 57  ω   -144.00-118.00   0.50    4.11    -- -102.00 178.00 -90.00   52
 58  ω    -31.00  12.00   0.50    0.78    --   55.56 -37.00 150.00   86
 59  ω   -129.00 -82.00   0.50    4.11    -- -102.00-111.00   0.00   94
 60  ω   -116.00 -89.00   0.50    4.11    -- -102.00-111.00  60.00   54
 61  ω   -149.00 -87.00   0.50    0.78    --  -55.56 -99.00  30.00  124
 62  ω   -164.00 -91.00   0.50    4.11    -- -102.00 -64.00 -50.00  146
 63  ω   -155.00-129.00   0.50    4.11    -- -102.00-111.00  60.00   52
 64  ω   -171.00-137.00   0.50    4.11    -- -102.00 -50.00 -90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15825
_reflns_number_total             18002
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         18002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.075
_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)+(0.0979P)²+0.5127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O8(H8A)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
  C56(H56), C57(H57), C59(H59), C60(H60), C62(H62), C67(H67), C68(H68),
 C70(H70), C71(H71), C73(H73)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O4(H4A), 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
Co1 Co 0.59887(3) 0.62488(2) 0.17350(2) 0.05316(10) Uani 1 1 d . . . . .
N1 N 0.5753(2) 0.67726(17) 0.23732(8) 0.0704(5) Uani 1 1 d . . . . .
N2 N 0.50752(19) 0.75631(13) 0.15334(7) 0.0582(4) Uani 1 1 d . . . . .
N3 N 0.5717(2) 0.62744(14) 0.10263(7) 0.0629(5) Uani 1 1 d . . . . .
N4 N 0.4698(2) 0.54658(16) 0.20004(8) 0.0658(5) Uani 1 1 d . . . . .
N5 N 0.70406(18) 0.49783(14) 0.19424(7) 0.0570(4) Uani 1 1 d . . . . .
N6 N 0.7750(2) 0.64646(16) 0.15457(8) 0.0644(5) Uani 1 1 d . . . . .
C1 C 0.6091(4) 0.6293(3) 0.28018(12) 0.0933(10) Uani 1 1 d . . . . .
H1 H 0.640176 0.564725 0.283788 0.112 Uiso 1 1 calc R U . . .
C2 C 0.6008(4) 0.6692(4) 0.31854(15) 0.1160(14) Uani 1 1 d . . . . .
H2 H 0.625499 0.633608 0.347765 0.139 Uiso 1 1 calc R U . . .
C3 C 0.5541(4) 0.7650(4) 0.31248(15) 0.1212(16) Uani 1 1 d . . . . .
H3 H 0.547773 0.794912 0.338000 0.145 Uiso 1 1 calc R U . . .
C4 C 0.5164(4) 0.8173(3) 0.26884(15) 0.0984(11) Uani 1 1 d . . . . .
H4 H 0.484989 0.881896 0.264542 0.118 Uiso 1 1 calc R U . . .
C5 C 0.5272(2) 0.7696(2) 0.23194(10) 0.0693(6) Uani 1 1 d . . . . .
C6 C 0.4885(2) 0.81606(18) 0.18395(10) 0.0641(6) Uani 1 1 d . . . . .
C7 C 0.4392(3) 0.9102(2) 0.16900(14) 0.0856(9) Uani 1 1 d . . . . .
H7 H 0.426212 0.951707 0.189816 0.103 Uiso 1 1 calc R U . . .
C8 C 0.4094(3) 0.9418(2) 0.12279(15) 0.0933(10) Uani 1 1 d . . . . .
H8 H 0.375780 1.005416 0.112334 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4283(3) 0.8809(2) 0.09151(13) 0.0833(8) Uani 1 1 d . . . . .
H9 H 0.408092 0.902620 0.060188 0.100 Uiso 1 1 calc R U . . .
C10 C 0.4785(2) 0.78610(17) 0.10817(9) 0.0632(6) Uani 1 1 d . . . . .
C11 C 0.5085(3) 0.71112(18) 0.08023(9) 0.0647(6) Uani 1 1 d . . . . .
C12 C 0.4785(4) 0.7229(3) 0.03410(11) 0.0932(10) Uani 1 1 d . . . . .
H12 H 0.435370 0.781097 0.018784 0.112 Uiso 1 1 calc R U . . .
C13 C 0.5129(4) 0.6481(3) 0.01132(12) 0.1071(13) Uani 1 1 d . . . . .
H13 H 0.491493 0.654824 -0.019351 0.129 Uiso 1 1 calc R U . . .
C14 C 0.5777(4) 0.5645(3) 0.03337(13) 0.0991(11) Uani 1 1 d . . . . .
H14 H 0.603204 0.513536 0.017889 0.119 Uiso 1 1 calc R U . . .
C15 C 0.6060(3) 0.5557(2) 0.07967(11) 0.0796(8) Uani 1 1 d . . . . .
H15 H 0.650173 0.497966 0.095047 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3482(3) 0.5776(3) 0.20189(12) 0.0858(8) Uani 1 1 d . . . . .
H16 H 0.312747 0.640893 0.191370 0.103 Uiso 1 1 calc R U . . .
C17 C 0.2734(3) 0.5179(3) 0.21911(14) 0.0982(11) Uani 1 1 d . . . . .
H17 H 0.189059 0.541180 0.220691 0.118 Uiso 1 1 calc R U . . .
C18 C 0.3247(4) 0.4255(3) 0.23353(14) 0.0968(10) Uani 1 1 d . . . . .
H18 H 0.275617 0.384630 0.244261 0.116 Uiso 1 1 calc R U . . .
C19 C 0.4482(3) 0.3921(2) 0.23235(12) 0.0829(8) Uani 1 1 d . . . . .
H19 H 0.484232 0.328808 0.242402 0.099 Uiso 1 1 calc R U . . .
C20 C 0.5190(2) 0.45468(18) 0.21583(8) 0.0621(5) Uani 1 1 d . . . . .
C21 C 0.6527(2) 0.42729(17) 0.21422(8) 0.0604(5) Uani 1 1 d . . . . .
C22 C 0.7244(3) 0.3388(2) 0.23135(11) 0.0790(8) Uani 1 1 d . . . . .
H22 H 0.689328 0.289636 0.244323 0.095 Uiso 1 1 calc R U . . .
C23 C 0.8474(3) 0.3252(2) 0.22881(13) 0.0892(9) Uani 1 1 d . . . . .
H23 H 0.896312 0.266577 0.240855 0.107 Uiso 1 1 calc R U . . .
C24 C 0.9001(3) 0.3977(2) 0.20853(11) 0.0795(8) Uani 1 1 d . . . . .
H24 H 0.983867 0.388468 0.206710 0.095 Uiso 1 1 calc R U . . .
C25 C 0.8248(2) 0.48440(19) 0.19098(9) 0.0623(5) Uani 1 1 d . . . . .
C26 C 0.8658(2) 0.56913(19) 0.16770(9) 0.0636(6) Uani 1 1 d . . . . .
C27 C 0.9866(3) 0.5710(3) 0.15913(12) 0.0829(8) Uani 1 1 d . . . . .
H27 H 1.048285 0.517425 0.168231 0.100 Uiso 1 1 calc R U . . .
C28 C 1.0140(3) 0.6538(3) 0.13684(14) 0.0949(10) Uani 1 1 d . . . . .
H28 H 1.094676 0.656513 0.130731 0.114 Uiso 1 1 calc R U . . .
C29 C 0.9227(4) 0.7312(3) 0.12389(13) 0.0909(10) Uani 1 1 d . . . . .
H29 H 0.940455 0.787288 0.108943 0.109 Uiso 1 1 calc R U . . .
C30 C 0.8032(3) 0.7262(2) 0.13302(11) 0.0768(7) Uani 1 1 d . . . . .
H30 H 0.740960 0.779446 0.123993 0.092 Uiso 1 1 calc R U . . .
Co2 Co 0.58856(3) 0.13934(2) 0.16465(2) 0.05026(10) Uani 1 1 d . . . . .
O1 O 0.43594(16) 0.11122(11) 0.18288(7) 0.0650(4) Uani 1 1 d . . . . .
O2 O 0.2314(2) 0.57567(16) 0.04489(11) 0.1008(8) Uani 1 1 d . . . . .
H2A H 0.174000 0.607553 0.029835 0.151 Uiso 1 1 calc R U . . .
O3 O 0.59171(17) 0.15556(11) 0.22839(6) 0.0622(4) Uani 1 1 d . . . . .
O4 O 0.9313(3) -0.32813(13) 0.24699(7) 0.0985(8) Uani 1 1 d . . . . .
H4A H 0.958434 -0.373701 0.267363 0.148 Uiso 1 1 calc R U . . .
N7 N 0.71513(17) 0.19862(13) 0.14260(8) 0.0569(4) Uani 1 1 d . . . . .
N8 N 0.83497(19) 0.18369(17) 0.14087(9) 0.0729(6) Uani 1 1 d . . . . .
N9 N 0.8612(2) 0.26254(19) 0.12066(11) 0.0851(7) Uani 1 1 d . . . . .
N10 N 0.7591(2) 0.33087(16) 0.10855(10) 0.0737(6) Uani 1 1 d . . . . .
N11 N 0.54655(17) 0.32619(13) 0.11922(8) 0.0564(4) Uani 1 1 d . . . . .
N12 N 0.49455(16) 0.26058(12) 0.13954(7) 0.0508(4) Uani 1 1 d . . . . .
N13 N 0.61020(19) 0.09201(13) 0.10729(7) 0.0583(4) Uani 1 1 d . . . . .
N14 N 0.5849(3) 0.11710(17) 0.06179(8) 0.0776(6) Uani 1 1 d . . . . .
N15 N 0.6367(3) 0.0461(2) 0.04078(9) 0.0932(9) Uani 1 1 d . . . . .
N16 N 0.6991(3) -0.02772(17) 0.07213(8) 0.0832(7) Uani 1 1 d . . . . .
N17 N 0.7219(2) -0.04214(13) 0.15640(7) 0.0599(5) Uani 1 1 d . . . . .
N18 N 0.68335(17) 0.01643(12) 0.18541(6) 0.0500(4) Uani 1 1 d . . . . .
C31 C 0.6711(2) 0.28868(16) 0.12280(9) 0.0560(5) Uani 1 1 d . . . . .
C32 C 0.3737(2) 0.26703(15) 0.14032(9) 0.0547(5) Uani 1 1 d . . . . .
C33 C 0.3496(2) 0.18041(16) 0.16454(10) 0.0599(5) Uani 1 1 d . . . . .
C34 C 0.2309(2) 0.1700(2) 0.16695(12) 0.0763(7) Uani 1 1 d . . . . .
H34 H 0.211482 0.116216 0.184772 0.092 Uiso 1 1 calc R U . . .
C35 C 0.1460(2) 0.2388(2) 0.14322(13) 0.0810(8) Uani 1 1 d . . . . .
H35 H 0.069339 0.229716 0.144013 0.097 Uiso 1 1 calc R U . . .
C36 C 0.1679(2) 0.32408(19) 0.11712(11) 0.0675(6) Uani 1 1 d . . . . .
C37 C 0.0792(3) 0.3915(2) 0.09076(13) 0.0813(8) Uani 1 1 d . . . . .
H37 H 0.004911 0.379577 0.090192 0.098 Uiso 1 1 calc R U . . .
C38 C 0.0989(3) 0.4740(2) 0.06601(13) 0.0842(8) Uani 1 1 d . . . . .
H38 H 0.039555 0.517081 0.048067 0.101 Uiso 1 1 calc R U . . .
C39 C 0.2085(3) 0.49375(19) 0.06766(11) 0.0730(7) Uani 1 1 d . . . . .
C40 C 0.2999(2) 0.42878(17) 0.09279(10) 0.0632(6) Uani 1 1 d . . . . .
H40 H 0.372510 0.442955 0.093714 0.076 Uiso 1 1 calc R U . . .
C41 C 0.2828(2) 0.34215(16) 0.11667(9) 0.0569(5) Uani 1 1 d . . . . .
C42 C 0.6800(2) 0.00411(16) 0.11208(8) 0.0603(5) Uani 1 1 d . . . . .
C43 C 0.7058(2) -0.00223(15) 0.23201(8) 0.0522(5) Uani 1 1 d . . . . .
C44 C 0.6545(2) 0.07859(16) 0.25316(8) 0.0559(5) Uani 1 1 d . . . . .
C45 C 0.6737(3) 0.07416(19) 0.30125(9) 0.0694(7) Uani 1 1 d . . . . .
H45 H 0.642421 0.126405 0.315660 0.083 Uiso 1 1 calc R U . . .
C46 C 0.7385(3) -0.00778(19) 0.32583(9) 0.0698(7) Uani 1 1 d . . . . .
H46 H 0.750811 -0.009838 0.357266 0.084 Uiso 1 1 calc R U . . .
C47 C 0.7884(2) -0.09015(17) 0.30644(8) 0.0587(5) Uani 1 1 d . . . . .
C48 C 0.8538(3) -0.1732(2) 0.33342(9) 0.0688(6) Uani 1 1 d . . . . .
H48 H 0.865143 -0.173912 0.364799 0.083 Uiso 1 1 calc R U . . .
C49 C 0.9013(3) -0.25291(19) 0.31514(9) 0.0699(6) Uani 1 1 d . . . . .
H49 H 0.942938 -0.307541 0.334007 0.084 Uiso 1 1 calc R U . . .
C50 C 0.8868(3) -0.25178(18) 0.26746(9) 0.0652(6) Uani 1 1 d . . . . .
C51 C 0.8249(2) -0.17095(16) 0.23932(8) 0.0600(5) Uani 1 1 d . . . . .
H51 H 0.817006 -0.170805 0.207628 0.072 Uiso 1 1 calc R U . . .
C52 C 0.7738(2) -0.08911(15) 0.25825(7) 0.0517(4) Uani 1 1 d . . . . .
Co3 Co 0.85428(3) 0.34557(2) 0.41671(2) 0.04728(9) Uani 1 1 d . . . . .
O5 O 0.99205(16) 0.31125(11) 0.45163(6) 0.0611(4) Uani 1 1 d . . . . .
O6 O 1.0330(3) -0.13626(16) 0.39721(13) 0.1188(10) Uani 1 1 d . . . . .
H6 H 1.073095 -0.191059 0.402454 0.178 Uiso 1 1 calc R U . . .
O7 O 0.75410(15) 0.33704(10) 0.47621(5) 0.0561(3) Uani 1 1 d . . . . .
O8 O 0.6354(3) 0.83892(14) 0.41412(10) 0.1055(9) Uani 1 1 d . . . . .
H8A H 0.688806 0.813669 0.395934 0.158 Uiso 1 1 d R U . . .
N19 N 0.72644(16) 0.34790(12) 0.38255(6) 0.0519(4) Uani 1 1 d . . . . .
N20 N 0.63031(19) 0.40614(14) 0.36177(7) 0.0602(5) Uani 1 1 d . . . . .
N21 N 0.5808(2) 0.35583(16) 0.34375(8) 0.0710(6) Uani 1 1 d . . . . .
N22 N 0.6443(2) 0.26460(16) 0.35170(9) 0.0716(6) Uani 1 1 d . . . . .
N23 N 0.82756(19) 0.18634(13) 0.39251(8) 0.0598(4) Uani 1 1 d . . . . .
N24 N 0.89471(16) 0.21727(12) 0.41361(6) 0.0506(4) Uani 1 1 d . . . . .
N25 N 0.94532(17) 0.38551(12) 0.35902(7) 0.0525(4) Uani 1 1 d . . . . .
N26 N 1.02003(19) 0.35416(14) 0.32220(7) 0.0627(5) Uani 1 1 d . . . . .
N27 N 1.0442(2) 0.42613(16) 0.29220(8) 0.0677(5) Uani 1 1 d . . . . .
N28 N 0.9853(2) 0.50623(14) 0.30893(7) 0.0620(5) Uani 1 1 d . . . . .
N29 N 0.84992(17) 0.53222(12) 0.38211(6) 0.0522(4) Uani 1 1 d . . . . .
N30 N 0.80978(16) 0.47496(11) 0.41747(6) 0.0464(3) Uani 1 1 d . . . . .
C1X C 0.67595(19) 0.59300(15) 0.46616(7) 0.0500(4) Uani 1 1 d . . . . .
C53 C 0.7335(2) 0.26273(15) 0.37550(8) 0.0541(5) Uani 1 1 d . . . . .
C54 C 0.9954(2) 0.16517(16) 0.43537(8) 0.0544(5) Uani 1 1 d . . . . .
C55 C 1.0406(2) 0.22221(17) 0.45713(9) 0.0570(5) Uani 1 1 d . . . . .
C56 C 1.1391(3) 0.1778(2) 0.48570(11) 0.0725(7) Uani 1 1 d . . . . .
H56 H 1.169498 0.212842 0.500923 0.087 Uiso 1 1 calc R U . . .
C57 C 1.1878(3) 0.0849(2) 0.49054(11) 0.0778(8) Uani 1 1 d . . . . .
H57 H 1.250698 0.057204 0.509993 0.093 Uiso 1 1 calc R U . . .
C58 C 1.1488(2) 0.02656(19) 0.46765(10) 0.0672(6) Uani 1 1 d . . . . .
C59 C 1.2034(3) -0.0704(2) 0.47262(12) 0.0810(8) Uani 1 1 d . . . . .
H59 H 1.266403 -0.097646 0.492051 0.097 Uiso 1 1 calc R U . . .
C60 C 1.1669(3) -0.1253(2) 0.44998(13) 0.0840(9) Uani 1 1 d . . . . .
H60 H 1.204446 -0.189146 0.454052 0.101 Uiso 1 1 calc R U . . .
C61 C 1.0738(3) -0.08586(19) 0.42082(12) 0.0782(7) Uani 1 1 d . . . . .
C62 C 1.0145(3) 0.00878(17) 0.41571(11) 0.0693(6) Uani 1 1 d . . . . .
H62 H 0.950142 0.034054 0.396841 0.083 Uiso 1 1 calc R U . . .
C63 C 1.0508(2) 0.06606(16) 0.43862(9) 0.0590(5) Uani 1 1 d . . . . .
C64 C 0.9246(2) 0.47854(15) 0.34988(8) 0.0507(4) Uani 1 1 d . . . . .
C65 C 0.73254(19) 0.49999(15) 0.45626(7) 0.0478(4) Uani 1 1 d . . . . .
C66 C 0.70886(19) 0.41860(15) 0.48776(7) 0.0498(4) Uani 1 1 d . . . . .
C67 C 0.6341(2) 0.42859(17) 0.53153(8) 0.0561(5) Uani 1 1 d . . . . .
H67 H 0.620854 0.376107 0.553112 0.067 Uiso 1 1 calc R U . . .
C68 C 0.5821(2) 0.51512(18) 0.54171(8) 0.0596(5) Uani 1 1 d . . . . .
H68 H 0.534158 0.520720 0.570763 0.071 Uiso 1 1 calc R U . . .
C69 C 0.5980(2) 0.59822(17) 0.50958(8) 0.0552(5) Uani 1 1 d . . . . .
C70 C 0.5337(2) 0.68705(19) 0.51951(10) 0.0680(6) Uani 1 1 d . . . . .
H70 H 0.483786 0.691364 0.548237 0.082 Uiso 1 1 calc R U . . .
C71 C 0.5426(3) 0.76696(19) 0.48811(11) 0.0734(7) Uani 1 1 d . . . . .
H71 H 0.496474 0.824916 0.494763 0.088 Uiso 1 1 calc R U . . .
C72 C 0.6210(3) 0.76133(18) 0.44603(10) 0.0682(6) Uani 1 1 d . . . . .
C73 C 0.6887(2) 0.67549(16) 0.43507(9) 0.0601(5) Uani 1 1 d . . . . .
H73 H 0.742382 0.672739 0.407202 0.072 Uiso 1 1 calc R U . . .


_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 N1 2.108(2) . y
Co1 N2 1.973(2) . y
Co1 N3 2.102(2) . y
Co1 N4 2.117(2) . y
Co1 N5 1.978(2) . y
Co1 N6 2.118(2) . y
N1 C1 1.338(4) . ?
N1 C5 1.334(4) . ?
N2 C6 1.353(3) . ?
N2 C10 1.340(3) . ?
N3 C11 1.345(3) . ?
N3 C15 1.330(3) . ?
N4 C16 1.339(4) . ?
N4 C20 1.349(3) . ?
N5 C21 1.349(3) . ?
N5 C25 1.338(3) . ?
N6 C26 1.354(4) . ?
N6 C30 1.338(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.352(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C5 C6 1.477(4) . ?
C6 C7 1.374(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(4) . ?
C10 C11 1.468(4) . ?
C11 C12 1.386(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.347(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(4) . ?
C20 C21 1.471(4) . ?
C21 C22 1.387(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.365(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 C26 1.484(4) . ?
C26 C27 1.383(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.356(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9300 . ?
Co2 O1 1.8970(17) . y
Co2 O3 1.9112(18) . y
Co2 N7 1.8874(19) . y
Co2 N12 1.8940(18) . y
Co2 N13 1.896(2) . y
Co2 N18 1.8880(17) . y
O1 C33 1.299(3) . ?
O2 H2A 0.8200 . ?
O2 C39 1.350(4) . ?
O3 C44 1.304(3) . ?
O4 H4A 0.8200 . ?
O4 C50 1.349(3) . ?
N7 N8 1.329(3) . ?
N7 C31 1.340(3) . ?
N8 N9 1.309(3) . ?
N9 N10 1.358(3) . ?
N10 C31 1.319(3) . ?
N11 N12 1.294(3) . ?
N11 C31 1.394(3) . ?
N12 C32 1.366(3) . ?
N13 N14 1.334(3) . ?
N13 C42 1.334(3) . ?
N14 N15 1.298(4) . ?
N15 N16 1.370(3) . ?
N16 C42 1.307(3) . ?
N17 N18 1.292(3) . ?
N17 C42 1.398(3) . ?
N18 C43 1.358(3) . ?
C32 C33 1.428(3) . ?
C32 C41 1.432(3) . ?
C33 C34 1.414(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.348(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.416(4) . ?
C36 C37 1.402(4) . ?
C36 C41 1.429(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.360(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(4) . ?
C39 C40 1.389(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(3) . ?
C43 C44 1.423(3) . ?
C43 C52 1.439(3) . ?
C44 C45 1.420(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.358(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.414(4) . ?
C47 C48 1.401(4) . ?
C47 C52 1.419(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.360(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.404(4) . ?
C50 C51 1.380(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.402(3) . ?
Co3 O5 1.8996(17) . y
Co3 O7 1.9035(16) . y
Co3 N19 1.8895(19) . y
Co3 N24 1.8892(17) . y
Co3 N25 1.8914(18) . y
Co3 N30 1.8880(17) . y
O5 C55 1.290(3) . ?
O6 H6 0.8200 . ?
O6 C61 1.349(4) . ?
O7 C66 1.293(3) . ?
O8 H8A 0.8047 . ?
O8 C72 1.357(3) . ?
N19 N20 1.333(3) . ?
N19 C53 1.333(3) . ?
N20 N21 1.309(3) . ?
N21 N22 1.354(3) . ?
N22 C53 1.317(3) . ?
N23 N24 1.298(3) . ?
N23 C53 1.395(3) . ?
N24 C54 1.359(3) . ?
N25 N26 1.334(3) . ?
N25 C64 1.336(3) . ?
N26 N27 1.303(3) . ?
N27 N28 1.360(3) . ?
N28 C64 1.317(3) . ?
N29 N30 1.301(2) . ?
N29 C64 1.391(3) . ?
N30 C65 1.360(3) . ?
C1X C65 1.445(3) . ?
C1X C69 1.418(3) . ?
C1X C73 1.399(3) . ?
C54 C55 1.426(3) . ?
C54 C63 1.443(3) . ?
C55 C56 1.425(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.343(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.421(4) . ?
C58 C59 1.409(4) . ?
C58 C63 1.422(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.356(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.382(5) . ?
C61 C62 1.387(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(4) . ?
C65 C66 1.430(3) . ?
C66 C67 1.416(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.354(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.429(3) . ?
C69 C70 1.406(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.362(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.390(4) . ?
C72 C73 1.387(3) . ?
C73 H73 0.9300 . ?

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
N1 Co1 N4 92.97(9) . . y
N1 Co1 N6 92.18(9) . . y
N2 Co1 N1 78.32(9) . . y
N2 Co1 N3 78.10(8) . . y
N2 Co1 N4 107.46(9) . . y
N2 Co1 N5 174.36(8) . . y
N2 Co1 N6 96.40(9) . . y
N3 Co1 N1 156.11(9) . . y
N3 Co1 N4 90.42(8) . . y
N3 Co1 N6 94.21(9) . . y
N4 Co1 N6 156.13(9) . . y
N5 Co1 N1 99.55(9) . . y
N5 Co1 N3 104.28(8) . . y
N5 Co1 N4 77.77(9) . . y
N5 Co1 N6 78.40(9) . . y
C1 N1 Co1 127.2(2) . . ?
C5 N1 Co1 113.85(18) . . ?
C5 N1 C1 118.8(3) . . ?
C6 N2 Co1 118.57(18) . . ?
C10 N2 Co1 119.22(17) . . ?
C10 N2 C6 121.8(2) . . ?
C11 N3 Co1 114.07(17) . . ?
C15 N3 Co1 126.92(19) . . ?
C15 N3 C11 119.0(2) . . ?
C16 N4 Co1 127.6(2) . . ?
C16 N4 C20 118.0(3) . . ?
C20 N4 Co1 114.39(17) . . ?
C21 N5 Co1 119.56(17) . . ?
C25 N5 Co1 119.38(17) . . ?
C25 N5 C21 120.9(2) . . ?
C26 N6 Co1 113.45(17) . . ?
C30 N6 Co1 127.4(2) . . ?
C30 N6 C26 119.1(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(4) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.2(4) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 123.3(3) . . ?
N2 C6 C5 113.5(2) . . ?
N2 C6 C7 120.2(3) . . ?
C7 C6 C5 126.4(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 120.0(3) . . ?
N2 C10 C11 113.7(2) . . ?
C9 C10 C11 126.3(3) . . ?
N3 C11 C10 114.6(2) . . ?
N3 C11 C12 120.9(3) . . ?
C12 C11 C10 124.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.0(3) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N4 C16 H16 119.1 . . ?
N4 C16 C17 121.8(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(3) . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 122.2(3) . . ?
N4 C20 C21 114.4(2) . . ?
C19 C20 C21 123.4(3) . . ?
N5 C21 C20 113.8(2) . . ?
N5 C21 C22 120.5(3) . . ?
C22 C21 C20 125.7(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.3(3) . . ?
C25 C24 H24 120.8 . . ?
N5 C25 C24 120.7(3) . . ?
N5 C25 C26 113.8(2) . . ?
C24 C25 C26 125.5(3) . . ?
N6 C26 C25 114.8(2) . . ?
N6 C26 C27 121.3(3) . . ?
C27 C26 C25 123.9(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
N6 C30 C29 121.4(3) . . ?
N6 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O1 Co2 O3 90.20(8) . . y
N7 Co2 O1 165.41(8) . . y
N7 Co2 O3 90.01(8) . . y
N7 Co2 N12 80.78(8) . . y
N7 Co2 N13 92.13(9) . . y
N7 Co2 N18 99.11(8) . . y
N12 Co2 O1 84.78(7) . . y
N12 Co2 O3 99.17(8) . . y
N12 Co2 N13 95.56(8) . . y
N13 Co2 O1 91.37(9) . . y
N13 Co2 O3 165.27(8) . . y
N18 Co2 O1 95.44(8) . . y
N18 Co2 O3 84.81(7) . . y
N18 Co2 N12 176.02(8) . . y
N18 Co2 N13 80.46(8) . . y
C33 O1 Co2 110.17(14) . . ?
C39 O2 H2A 109.5 . . ?
C44 O3 Co2 110.23(14) . . ?
C50 O4 H4A 109.5 . . ?
N8 N7 Co2 142.22(17) . . ?
N8 N7 C31 106.5(2) . . ?
C31 N7 Co2 111.20(15) . . ?
N9 N8 N7 107.5(2) . . ?
N8 N9 N10 111.0(2) . . ?
C31 N10 N9 103.7(2) . . ?
N12 N11 C31 106.87(17) . . ?
N11 N12 Co2 120.66(14) . . ?
N11 N12 C32 125.08(19) . . ?
C32 N12 Co2 113.85(14) . . ?
N14 N13 Co2 142.10(18) . . ?
N14 N13 C42 106.2(2) . . ?
C42 N13 Co2 111.60(15) . . ?
N15 N14 N13 107.8(2) . . ?
N14 N15 N16 110.6(2) . . ?
C42 N16 N15 103.5(2) . . ?
N18 N17 C42 107.25(18) . . ?
N17 N18 Co2 120.87(14) . . ?
N17 N18 C43 125.05(18) . . ?
C43 N18 Co2 114.08(14) . . ?
N7 C31 N11 120.4(2) . . ?
N10 C31 N7 111.3(2) . . ?
N10 C31 N11 128.3(2) . . ?
N12 C32 C33 109.6(2) . . ?
N12 C32 C41 128.0(2) . . ?
C33 C32 C41 122.1(2) . . ?
O1 C33 C32 120.8(2) . . ?
O1 C33 C34 120.3(2) . . ?
C34 C33 C32 118.9(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 118.4 . . ?
C34 C35 C36 123.2(2) . . ?
C36 C35 H35 118.4 . . ?
C35 C36 C41 120.1(2) . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 C41 118.7(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.7(3) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
O2 C39 C38 122.0(3) . . ?
O2 C39 C40 117.1(3) . . ?
C40 C39 C38 120.9(3) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C32 116.1(2) . . ?
C40 C41 C32 125.0(2) . . ?
C40 C41 C36 119.0(2) . . ?
N13 C42 N17 119.8(2) . . ?
N16 C42 N13 111.9(2) . . ?
N16 C42 N17 128.3(2) . . ?
N18 C43 C44 110.7(2) . . ?
N18 C43 C52 127.24(19) . . ?
C44 C43 C52 122.1(2) . . ?
O3 C44 C43 120.2(2) . . ?
O3 C44 C45 120.8(2) . . ?
C45 C44 C43 119.0(2) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.8(2) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 118.1 . . ?
C45 C46 C47 123.8(2) . . ?
C47 C46 H46 118.1 . . ?
C46 C47 C52 119.7(2) . . ?
C48 C47 C46 121.7(2) . . ?
C48 C47 C52 118.6(2) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.0(2) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.3(2) . . ?
C50 C49 H49 120.4 . . ?
O4 C50 C49 122.5(2) . . ?
O4 C50 C51 116.9(2) . . ?
C51 C50 C49 120.6(2) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.4(2) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 C43 116.6(2) . . ?
C51 C52 C43 124.3(2) . . ?
C51 C52 C47 119.1(2) . . ?
O5 Co3 O7 88.57(7) . . y
N19 Co3 O5 165.98(8) . . y
N19 Co3 O7 91.93(8) . . y
N19 Co3 N25 91.06(8) . . y
N24 Co3 O5 84.98(8) . . y
N24 Co3 O7 96.30(7) . . y
N24 Co3 N19 81.04(8) . . y
N24 Co3 N25 97.95(8) . . y
N25 Co3 O5 91.89(8) . . y
N25 Co3 O7 165.74(7) . . y
N30 Co3 O5 97.43(7) . . y
N30 Co3 O7 84.64(7) . . y
N30 Co3 N19 96.57(8) . . y
N30 Co3 N24 177.44(8) . . y
N30 Co3 N25 81.16(7) . . y
C55 O5 Co3 110.28(15) . . ?
C61 O6 H6 109.5 . . ?
C66 O7 Co3 110.65(13) . . ?
C72 O8 H8A 98.3 . . ?
N20 N19 Co3 141.93(16) . . ?
N20 N19 C53 106.80(19) . . ?
C53 N19 Co3 111.26(15) . . ?
N21 N20 N19 107.17(19) . . ?
N20 N21 N22 110.9(2) . . ?
C53 N22 N21 104.0(2) . . ?
N24 N23 C53 107.30(18) . . ?
N23 N24 Co3 120.13(14) . . ?
N23 N24 C54 126.13(19) . . ?
C54 N24 Co3 113.73(15) . . ?
N26 N25 Co3 142.32(15) . . ?
N26 N25 C64 106.83(18) . . ?
C64 N25 Co3 110.75(14) . . ?
N27 N26 N25 107.80(19) . . ?
N26 N27 N28 110.19(19) . . ?
C64 N28 N27 104.67(19) . . ?
N30 N29 C64 107.04(17) . . ?
N29 N30 Co3 120.15(14) . . ?
N29 N30 C65 125.48(17) . . ?
C65 N30 Co3 114.34(14) . . ?
C69 C1X C65 115.8(2) . . ?
C73 C1X C65 124.5(2) . . ?
C73 C1X C69 119.6(2) . . ?
N19 C53 N23 120.3(2) . . ?
N22 C53 N19 111.1(2) . . ?
N22 C53 N23 128.6(2) . . ?
N24 C54 C55 110.14(19) . . ?
N24 C54 C63 127.3(2) . . ?
C55 C54 C63 122.5(2) . . ?
O5 C55 C54 120.7(2) . . ?
O5 C55 C56 121.2(2) . . ?
C56 C55 C54 118.1(2) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.7(3) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 118.1 . . ?
C56 C57 C58 123.8(3) . . ?
C58 C57 H57 118.1 . . ?
C57 C58 C63 119.7(2) . . ?
C59 C58 C57 122.5(3) . . ?
C59 C58 C63 117.8(3) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.1(3) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.7(3) . . ?
C61 C60 H60 120.1 . . ?
O6 C61 C60 122.8(3) . . ?
O6 C61 C62 116.5(3) . . ?
C60 C61 C62 120.6(3) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 C54 116.1(2) . . ?
C62 C63 C54 124.5(2) . . ?
C62 C63 C58 119.3(2) . . ?
N25 C64 N29 120.79(19) . . ?
N28 C64 N25 110.50(19) . . ?
N28 C64 N29 128.7(2) . . ?
N30 C65 C1X 128.14(19) . . ?
N30 C65 C66 109.87(18) . . ?
C66 C65 C1X 121.97(19) . . ?
O7 C66 C65 120.42(19) . . ?
O7 C66 C67 120.4(2) . . ?
C67 C66 C65 119.1(2) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.5(2) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 118.7 . . ?
C67 C68 C69 122.6(2) . . ?
C69 C68 H68 118.7 . . ?
C1X C69 C68 120.8(2) . . ?
C70 C69 C1X 118.4(2) . . ?
C70 C69 C68 120.8(2) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 C69 121.6(2) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.6(2) . . ?
C72 C71 H71 120.2 . . ?
O8 C72 C71 121.9(2) . . ?
O8 C72 C73 117.1(2) . . ?
C73 C72 C71 121.0(3) . . ?
C1X C73 H73 120.2 . . ?
C72 C73 C1X 119.7(2) . . ?
C72 C73 H73 120.2 . . ?

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 N1 C1 C2 173.8(3) . . . . ?
Co1 N1 C5 C4 -173.5(3) . . . . ?
Co1 N1 C5 C6 5.8(3) . . . . ?
Co1 N2 C6 C5 -7.4(3) . . . . ?
Co1 N2 C6 C7 171.7(2) . . . . ?
Co1 N2 C10 C9 -171.7(2) . . . . ?
Co1 N2 C10 C11 6.4(3) . . . . ?
Co1 N3 C11 C10 4.2(3) . . . . ?
Co1 N3 C11 C12 -177.1(3) . . . . ?
Co1 N3 C15 C14 176.7(3) . . . . ?
Co1 N4 C16 C17 178.2(2) . . . . ?
Co1 N4 C20 C19 -177.0(2) . . . . ?
Co1 N4 C20 C21 3.4(3) . . . . ?
Co1 N5 C21 C20 3.0(3) . . . . ?
Co1 N5 C21 C22 -176.5(2) . . . . ?
Co1 N5 C25 C24 175.2(2) . . . . ?
Co1 N5 C25 C26 -4.7(3) . . . . ?
Co1 N6 C26 C25 2.1(3) . . . . ?
Co1 N6 C26 C27 -178.6(2) . . . . ?
Co1 N6 C30 C29 178.1(2) . . . . ?
N1 C1 C2 C3 0.2(7) . . . . ?
N1 C5 C6 N2 0.6(3) . . . . ?
N1 C5 C6 C7 -178.5(3) . . . . ?
N2 C6 C7 C8 0.3(5) . . . . ?
N2 C10 C11 N3 -6.8(4) . . . . ?
N2 C10 C11 C12 174.5(3) . . . . ?
N3 C11 C12 C13 0.5(6) . . . . ?
N4 C16 C17 C18 -1.3(5) . . . . ?
N4 C20 C21 N5 -4.1(3) . . . . ?
N4 C20 C21 C22 175.4(3) . . . . ?
N5 C21 C22 C23 1.8(4) . . . . ?
N5 C25 C26 N6 1.5(3) . . . . ?
N5 C25 C26 C27 -177.9(2) . . . . ?
N6 C26 C27 C28 0.2(4) . . . . ?
C1 N1 C5 C4 2.8(5) . . . . ?
C1 N1 C5 C6 -177.9(3) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 N1 -1.9(5) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C4 C5 C6 N2 179.9(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 N1 C1 C2 -1.9(6) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
C6 N2 C10 C9 0.6(4) . . . . ?
C6 N2 C10 C11 178.7(2) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 N2 -0.3(5) . . . . ?
C8 C9 C10 C11 -178.2(3) . . . . ?
C9 C10 C11 N3 171.1(3) . . . . ?
C9 C10 C11 C12 -7.5(5) . . . . ?
C10 N2 C6 C5 -179.7(2) . . . . ?
C10 N2 C6 C7 -0.5(4) . . . . ?
C10 C11 C12 C13 179.1(3) . . . . ?
C11 N3 C15 C14 -0.5(5) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 N3 -0.5(6) . . . . ?
C15 N3 C11 C10 -178.2(3) . . . . ?
C15 N3 C11 C12 0.5(5) . . . . ?
C16 N4 C20 C19 1.9(4) . . . . ?
C16 N4 C20 C21 -177.8(2) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C18 C19 C20 N4 -1.4(5) . . . . ?
C18 C19 C20 C21 178.2(3) . . . . ?
C19 C20 C21 N5 176.2(2) . . . . ?
C19 C20 C21 C22 -4.3(4) . . . . ?
C20 N4 C16 C17 -0.5(4) . . . . ?
C20 C21 C22 C23 -177.6(3) . . . . ?
C21 N5 C25 C24 -0.6(4) . . . . ?
C21 N5 C25 C26 179.5(2) . . . . ?
C21 C22 C23 C24 -1.5(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 N5 0.9(4) . . . . ?
C23 C24 C25 C26 -179.2(3) . . . . ?
C24 C25 C26 N6 -178.4(3) . . . . ?
C24 C25 C26 C27 2.3(4) . . . . ?
C25 N5 C21 C20 178.7(2) . . . . ?
C25 N5 C21 C22 -0.8(4) . . . . ?
C25 C26 C27 C28 179.5(3) . . . . ?
C26 N6 C30 C29 0.1(4) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 N6 0.2(5) . . . . ?
C30 N6 C26 C25 -179.6(2) . . . . ?
C30 N6 C26 C27 -0.2(4) . . . . ?
Co2 O1 C33 C32 -7.8(3) . . . . ?
Co2 O1 C33 C34 170.2(2) . . . . ?
Co2 O3 C44 C43 -1.7(3) . . . . ?
Co2 O3 C44 C45 177.8(2) . . . . ?
Co2 N7 N8 N9 -177.1(2) . . . . ?
Co2 N7 C31 N10 178.29(19) . . . . ?
Co2 N7 C31 N11 -2.0(3) . . . . ?
Co2 N12 C32 C33 5.5(2) . . . . ?
Co2 N12 C32 C41 -167.6(2) . . . . ?
Co2 N13 N14 N15 176.2(3) . . . . ?
Co2 N13 C42 N16 -177.6(2) . . . . ?
Co2 N13 C42 N17 3.0(3) . . . . ?
Co2 N18 C43 C44 -2.1(2) . . . . ?
Co2 N18 C43 C52 179.35(18) . . . . ?
O1 Co2 N7 N8 169.0(3) . . . . ?
O1 Co2 N7 C31 -8.1(5) . . . . ?
O1 Co2 N12 N11 179.17(19) . . . . ?
O1 Co2 N12 C32 -7.79(17) . . . . ?
O1 Co2 N13 N14 87.3(3) . . . . ?
O1 Co2 N13 C42 -97.41(19) . . . . ?
O1 Co2 N18 N17 91.70(19) . . . . ?
O1 Co2 N18 C43 -88.65(17) . . . . ?
O1 C33 C34 C35 -172.7(3) . . . . ?
O2 C39 C40 C41 -179.2(3) . . . . ?
O3 Co2 O1 C33 107.44(17) . . . . ?
O3 Co2 N7 N8 78.2(3) . . . . ?
O3 Co2 N7 C31 -98.89(18) . . . . ?
O3 Co2 N12 N11 89.82(18) . . . . ?
O3 Co2 N12 C32 -97.15(17) . . . . ?
O3 Co2 N13 N14 -176.8(3) . . . . ?
O3 Co2 N13 C42 -1.4(4) . . . . ?
O3 Co2 N18 N17 -178.59(19) . . . . ?
O3 Co2 N18 C43 1.05(16) . . . . ?
O3 C44 C45 C46 179.3(3) . . . . ?
O4 C50 C51 C52 178.8(3) . . . . ?
N7 Co2 O1 C33 16.6(5) . . . . ?
N7 Co2 N12 N11 1.30(18) . . . . ?
N7 Co2 N12 C32 174.34(18) . . . . ?
N7 Co2 N13 N14 -78.6(3) . . . . ?
N7 Co2 N13 C42 96.76(19) . . . . ?
N7 Co2 N18 N17 -89.41(19) . . . . ?
N7 Co2 N18 C43 90.23(17) . . . . ?
N7 N8 N9 N10 -0.2(4) . . . . ?
N8 N7 C31 N10 0.2(3) . . . . ?
N8 N7 C31 N11 179.9(2) . . . . ?
N8 N9 N10 C31 0.3(4) . . . . ?
N9 N10 C31 N7 -0.3(3) . . . . ?
N9 N10 C31 N11 -180.0(3) . . . . ?
N11 N12 C32 C33 178.1(2) . . . . ?
N11 N12 C32 C41 5.0(4) . . . . ?
N12 Co2 O1 C33 8.26(17) . . . . ?
N12 Co2 N7 N8 177.4(3) . . . . ?
N12 Co2 N7 C31 0.39(17) . . . . ?
N12 Co2 N13 N14 2.4(3) . . . . ?
N12 Co2 N13 C42 177.70(18) . . . . ?
N12 N11 C31 N7 2.8(3) . . . . ?
N12 N11 C31 N10 -177.5(3) . . . . ?
N12 C32 C33 O1 1.7(3) . . . . ?
N12 C32 C33 C34 -176.3(2) . . . . ?
N12 C32 C41 C36 170.0(2) . . . . ?
N12 C32 C41 C40 -8.3(4) . . . . ?
N13 Co2 O1 C33 -87.21(17) . . . . ?
N13 Co2 N7 N8 -87.3(3) . . . . ?
N13 Co2 N7 C31 95.68(18) . . . . ?
N13 Co2 N12 N11 -89.96(19) . . . . ?
N13 Co2 N12 C32 83.08(17) . . . . ?
N13 Co2 N18 N17 1.23(18) . . . . ?
N13 Co2 N18 C43 -179.13(17) . . . . ?
N13 N14 N15 N16 -0.7(4) . . . . ?
N14 N13 C42 N16 -0.5(3) . . . . ?
N14 N13 C42 N17 180.0(2) . . . . ?
N14 N15 N16 C42 0.4(4) . . . . ?
N15 N16 C42 N13 0.1(4) . . . . ?
N15 N16 C42 N17 179.5(3) . . . . ?
N17 N18 C43 C44 177.6(2) . . . . ?
N17 N18 C43 C52 -1.0(4) . . . . ?
N18 Co2 O1 C33 -167.75(17) . . . . ?
N18 Co2 N7 N8 -6.6(3) . . . . ?
N18 Co2 N7 C31 176.36(17) . . . . ?
N18 Co2 N13 N14 -177.5(3) . . . . ?
N18 Co2 N13 C42 -2.12(18) . . . . ?
N18 N17 C42 N13 -2.0(3) . . . . ?
N18 N17 C42 N16 178.6(3) . . . . ?
N18 C43 C44 O3 2.5(3) . . . . ?
N18 C43 C44 C45 -176.9(2) . . . . ?
N18 C43 C52 C47 177.8(2) . . . . ?
N18 C43 C52 C51 -2.4(4) . . . . ?
C31 N7 N8 N9 0.0(3) . . . . ?
C31 N11 N12 Co2 -2.5(3) . . . . ?
C31 N11 N12 C32 -174.7(2) . . . . ?
C32 C33 C34 C35 5.3(4) . . . . ?
C33 C32 C41 C36 -2.3(3) . . . . ?
C33 C32 C41 C40 179.3(2) . . . . ?
C33 C34 C35 C36 -2.8(5) . . . . ?
C34 C35 C36 C37 176.4(3) . . . . ?
C34 C35 C36 C41 -2.6(5) . . . . ?
C35 C36 C37 C38 179.3(3) . . . . ?
C35 C36 C41 C32 4.9(4) . . . . ?
C35 C36 C41 C40 -176.6(3) . . . . ?
C36 C37 C38 C39 -1.7(5) . . . . ?
C37 C36 C41 C32 -174.1(2) . . . . ?
C37 C36 C41 C40 4.3(4) . . . . ?
C37 C38 C39 O2 -178.1(3) . . . . ?
C37 C38 C39 C40 2.5(5) . . . . ?
C38 C39 C40 C41 0.3(4) . . . . ?
C39 C40 C41 C32 174.6(3) . . . . ?
C39 C40 C41 C36 -3.7(4) . . . . ?
C41 C32 C33 O1 175.3(2) . . . . ?
C41 C32 C33 C34 -2.7(4) . . . . ?
C41 C36 C37 C38 -1.7(5) . . . . ?
C42 N13 N14 N15 0.8(3) . . . . ?
C42 N17 N18 Co2 0.0(3) . . . . ?
C42 N17 N18 C43 -179.6(2) . . . . ?
C43 C44 C45 C46 -1.3(4) . . . . ?
C44 C43 C52 C47 -0.6(3) . . . . ?
C44 C43 C52 C51 179.2(2) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
C45 C46 C47 C48 -179.5(3) . . . . ?
C45 C46 C47 C52 1.4(4) . . . . ?
C46 C47 C48 C49 179.5(3) . . . . ?
C46 C47 C52 C43 -0.9(3) . . . . ?
C46 C47 C52 C51 179.3(2) . . . . ?
C47 C48 C49 C50 1.4(5) . . . . ?
C48 C47 C52 C43 180.0(2) . . . . ?
C48 C47 C52 C51 0.1(4) . . . . ?
C48 C49 C50 O4 -179.9(3) . . . . ?
C48 C49 C50 C51 -0.1(5) . . . . ?
C49 C50 C51 C52 -1.1(4) . . . . ?
C50 C51 C52 C43 -178.8(2) . . . . ?
C50 C51 C52 C47 1.0(4) . . . . ?
C52 C43 C44 O3 -178.8(2) . . . . ?
C52 C43 C44 C45 1.7(4) . . . . ?
C52 C47 C48 C49 -1.4(4) . . . . ?
Co3 O5 C55 C54 4.3(3) . . . . ?
Co3 O5 C55 C56 -174.5(2) . . . . ?
Co3 O7 C66 C65 2.6(2) . . . . ?
Co3 O7 C66 C67 -178.12(16) . . . . ?
Co3 N19 N20 N21 179.7(2) . . . . ?
Co3 N19 C53 N22 179.98(18) . . . . ?
Co3 N19 C53 N23 -0.3(3) . . . . ?
Co3 N24 C54 C55 2.9(2) . . . . ?
Co3 N24 C54 C63 -178.98(19) . . . . ?
Co3 N25 N26 N27 176.2(2) . . . . ?
Co3 N25 C64 N28 -178.06(16) . . . . ?
Co3 N25 C64 N29 3.3(3) . . . . ?
Co3 N30 C65 C1X -175.97(17) . . . . ?
Co3 N30 C65 C66 2.2(2) . . . . ?
O5 Co3 N19 N20 177.6(3) . . . . ?
O5 Co3 N19 C53 -3.9(4) . . . . ?
O5 Co3 N24 N23 178.57(18) . . . . ?
O5 Co3 N24 C54 -0.70(16) . . . . ?
O5 Co3 N25 N26 84.4(3) . . . . ?
O5 Co3 N25 C64 -100.08(16) . . . . ?
O5 Co3 N30 N29 93.16(16) . . . . ?
O5 Co3 N30 C65 -88.65(15) . . . . ?
O5 C55 C56 C57 -179.8(3) . . . . ?
O6 C61 C62 C63 -179.8(3) . . . . ?
O7 Co3 O5 C55 94.56(16) . . . . ?
O7 Co3 N19 N20 85.8(2) . . . . ?
O7 Co3 N19 C53 -95.74(16) . . . . ?
O7 Co3 N24 N23 90.57(18) . . . . ?
O7 Co3 N24 C54 -88.71(16) . . . . ?
O7 Co3 N25 N26 176.0(3) . . . . ?
O7 Co3 N25 C64 -8.4(4) . . . . ?
O7 Co3 N30 N29 -178.98(17) . . . . ?
O7 Co3 N30 C65 -0.80(14) . . . . ?
O7 C66 C67 C68 -176.3(2) . . . . ?
O8 C72 C73 C1X -178.8(3) . . . . ?
N19 Co3 O5 C55 2.3(4) . . . . ?
N19 Co3 N24 N23 -0.39(17) . . . . ?
N19 Co3 N24 C54 -179.67(16) . . . . ?
N19 Co3 N25 N26 -81.9(3) . . . . ?
N19 Co3 N25 C64 93.63(16) . . . . ?
N19 Co3 N30 N29 -87.66(17) . . . . ?
N19 Co3 N30 C65 90.53(15) . . . . ?
N19 N20 N21 N22 -0.9(3) . . . . ?
N20 N19 C53 N22 -1.0(3) . . . . ?
N20 N19 C53 N23 178.7(2) . . . . ?
N20 N21 N22 C53 0.3(3) . . . . ?
N21 N22 C53 N19 0.4(3) . . . . ?
N21 N22 C53 N23 -179.3(2) . . . . ?
N23 N24 C54 C55 -176.3(2) . . . . ?
N23 N24 C54 C63 1.8(4) . . . . ?
N24 Co3 O5 C55 -1.89(16) . . . . ?
N24 Co3 N19 N20 -178.1(3) . . . . ?
N24 Co3 N19 C53 0.33(16) . . . . ?
N24 Co3 N25 N26 -0.8(3) . . . . ?
N24 Co3 N25 C64 174.73(16) . . . . ?
N24 N23 C53 N19 0.0(3) . . . . ?
N24 N23 C53 N22 179.7(3) . . . . ?
N24 C54 C55 O5 -4.9(3) . . . . ?
N24 C54 C55 C56 174.0(2) . . . . ?
N24 C54 C63 C58 -173.8(2) . . . . ?
N24 C54 C63 C62 6.1(4) . . . . ?
N25 Co3 O5 C55 -99.71(16) . . . . ?
N25 Co3 N19 N20 -80.2(2) . . . . ?
N25 Co3 N19 C53 98.21(16) . . . . ?
N25 Co3 N24 N23 -90.21(18) . . . . ?
N25 Co3 N24 C54 90.51(16) . . . . ?
N25 Co3 N30 N29 2.40(16) . . . . ?
N25 Co3 N30 C65 -179.42(16) . . . . ?
N25 N26 N27 N28 -0.1(3) . . . . ?
N26 N25 C64 N28 -0.9(3) . . . . ?
N26 N25 C64 N29 -179.5(2) . . . . ?
N26 N27 N28 C64 -0.4(3) . . . . ?
N27 N28 C64 N25 0.8(3) . . . . ?
N27 N28 C64 N29 179.3(2) . . . . ?
N29 N30 C65 C1X 2.1(3) . . . . ?
N29 N30 C65 C66 -179.74(19) . . . . ?
N30 Co3 O5 C55 178.96(16) . . . . ?
N30 Co3 N19 N20 1.0(3) . . . . ?
N30 Co3 N19 C53 179.43(16) . . . . ?
N30 Co3 N25 N26 -178.4(3) . . . . ?
N30 Co3 N25 C64 -2.85(15) . . . . ?
N30 N29 C64 N25 -1.5(3) . . . . ?
N30 N29 C64 N28 -179.8(2) . . . . ?
N30 C65 C66 O7 -3.2(3) . . . . ?
N30 C65 C66 C67 177.47(18) . . . . ?
C1X C65 C66 O7 175.07(19) . . . . ?
C1X C65 C66 C67 -4.2(3) . . . . ?
C1X C69 C70 C71 1.5(4) . . . . ?
C53 N19 N20 N21 1.2(3) . . . . ?
C53 N23 N24 Co3 0.3(2) . . . . ?
C53 N23 N24 C54 179.5(2) . . . . ?
C54 C55 C56 C57 1.4(4) . . . . ?
C55 C54 C63 C58 4.1(3) . . . . ?
C55 C54 C63 C62 -176.0(2) . . . . ?
C55 C56 C57 C58 1.5(5) . . . . ?
C56 C57 C58 C59 178.7(3) . . . . ?
C56 C57 C58 C63 -1.6(5) . . . . ?
C57 C58 C59 C60 -178.8(3) . . . . ?
C57 C58 C63 C54 -1.2(4) . . . . ?
C57 C58 C63 C62 178.9(3) . . . . ?
C58 C59 C60 C61 0.3(5) . . . . ?
C59 C58 C63 C54 178.6(2) . . . . ?
C59 C58 C63 C62 -1.3(4) . . . . ?
C59 C60 C61 O6 180.0(4) . . . . ?
C59 C60 C61 C62 -2.1(5) . . . . ?
C60 C61 C62 C63 2.2(5) . . . . ?
C61 C62 C63 C54 179.7(3) . . . . ?
C61 C62 C63 C58 -0.4(4) . . . . ?
C63 C54 C55 O5 176.9(2) . . . . ?
C63 C54 C55 C56 -4.3(4) . . . . ?
C63 C58 C59 C60 1.4(4) . . . . ?
C64 N25 N26 N27 0.6(3) . . . . ?
C64 N29 N30 Co3 -1.2(2) . . . . ?
C64 N29 N30 C65 -179.16(19) . . . . ?
C65 C1X C69 C68 2.4(3) . . . . ?
C65 C1X C69 C70 -175.5(2) . . . . ?
C65 C1X C73 C72 173.7(2) . . . . ?
C65 C66 C67 C68 3.0(3) . . . . ?
C66 C67 C68 C69 0.9(4) . . . . ?
C67 C68 C69 C1X -3.7(4) . . . . ?
C67 C68 C69 C70 174.2(2) . . . . ?
C68 C69 C70 C71 -176.4(3) . . . . ?
C69 C1X C65 N30 179.5(2) . . . . ?
C69 C1X C65 C66 1.5(3) . . . . ?
C69 C1X C73 C72 -2.9(4) . . . . ?
C69 C70 C71 C72 -2.8(5) . . . . ?
C70 C71 C72 O8 -178.4(3) . . . . ?
C70 C71 C72 C73 1.2(5) . . . . ?
C71 C72 C73 C1X 1.6(4) . . . . ?
C73 C1X C65 N30 2.8(4) . . . . ?
C73 C1X C65 C66 -175.2(2) . . . . ?
C73 C1X C69 C68 179.2(2) . . . . ?
C73 C1X C69 C70 1.3(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 423 electrons were 
found in a volume of 1601Å³ in 1 void per unit cell. 
This is consistent with the presence of 4[C4H9NO], [H2O] per Formula Unit 
which account for 424 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.377 -0.124 -0.801 1600.6 423.1 '8 C4H9NO,4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
####################################################################### 
# 
# 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_co-298k
_database_code_depnum_ccdc_archive 'CCDC 2174567'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2022-08-19 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Co N6, 2(C22 H12 Co N12 O4)'
_chemical_formula_sum            'C90 H84 Co3 N34 O13'
_chemical_formula_weight         2026.70
_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 0.0181 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      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                   11.5085(4)
_cell_length_b                   15.2210(9)
_cell_length_c                   28.5790(6)
_cell_angle_alpha                77.152(3)
_cell_angle_beta                 80.333(3)
_cell_angle_gamma                73.050(5)
_cell_volume                     4640.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31461
_cell_measurement_temperature    297.99(18)
_cell_measurement_theta_max      76.2840
_cell_measurement_theta_min      3.1090
_shelx_estimated_absorpt_T_max   0.445
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2094
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63067
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.349
_diffrn_reflns_theta_min         3.088
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  30.00   0.50    0.40    --  -45.87  22.00  97.00   94
  2  ω    -38.00  22.00   0.50    0.40    --  -45.87  37.00 -30.00  120
  3  ω    -25.00  25.00   0.50    0.40    --  -45.87  19.00-120.00  100
  4  ω    -25.00  30.00   0.50    0.40    --  -45.87  19.00-180.00  110
  5  ω     -5.00  25.00   0.50    0.40    --   45.87 -22.00 -68.00   60
  6  ω     38.00  67.00   0.50    1.59    --  106.06 -61.00-120.00   58
  7  ω     37.00  66.00   0.50    1.59    --  106.06 -61.00-180.00   58
  8  ω     70.00  96.00   0.50    1.59    --  106.06 -94.00-180.00   52
  9  ω     44.00 106.00   0.50    1.59    --  106.06 -94.00 -90.00  124
 10  ω     86.00 111.00   0.50    1.59    --  106.06-125.00 -30.00   50
 11  ω     73.00 112.00   0.50    1.59    --  106.06-125.00 -60.00   78
 12  ω     68.00 105.00   0.50    1.59    --  106.06 -94.00  30.00   74
 13  ω     69.00 112.00   0.50    1.59    --  106.06-125.00  60.00   86
 14  ω     79.00 105.00   0.50    1.59    --  106.06 -94.00 120.00   52
 15  ω     35.00  72.00   0.50    1.59    --  106.06-125.00  30.00   74
 16  ω     43.00  75.00   0.50    1.59    --  106.06-125.00 -30.00   64
 17  ω     47.00  94.00   0.50    1.59    --  106.06 -94.00 -30.00   94
 18  ω     36.00  96.00   0.50    1.59    --  106.06 -94.00  60.00  120
 19  ω     33.00  58.00   0.50    1.59    --  106.06-125.00 -60.00   50
 20  ω     68.00  93.00   0.50    0.40    --   45.87-125.00-180.00   50
 21  ω     34.00  66.00   0.50    1.59    --  106.06 -94.00-180.00   64
 22  ω     91.00 178.00   0.50    1.59    --  106.06  30.00-180.00  174
 23  ω    143.00 176.00   0.50    1.59    --  106.06 125.00 -30.00   66
 24  ω     83.00 109.00   0.50    0.40    --   45.87  22.00  97.00   52
 25  ω     92.00 147.00   0.50    1.59    --  106.06  22.00  97.00  110
 26  ω    126.00 175.00   0.50    1.59    --  106.06  30.00 150.00   98
 27  ω     91.00 165.00   0.50    1.59    --  106.06  61.00  90.00  148
 28  ω     90.00 122.00   0.50    1.59    --  106.06 125.00 -30.00   64
 29  ω     91.00 163.00   0.50    1.59    --  106.06  77.00-150.00  144
 30  ω     34.00  80.00   0.50    0.40    --   45.87  22.00  97.00   92
 31  ω     35.00  72.00   0.50    1.59    --  106.06 -61.00 150.00   74
 32  ω     36.00  61.00   0.50    1.59    --  106.06-125.00  60.00   50
 33  ω    -93.00 -31.00   0.50    0.40    --  -45.87 -22.00 -68.00  124
 34  ω   -118.00 -92.00   0.50    0.40    --  -45.87-125.00 120.00   52
 35  ω   -132.00 -74.00   0.50    1.59    -- -102.00-125.00  30.00  116
 36  ω   -155.00 -87.00   0.50    1.59    -- -102.00 -45.00  60.00  136
 37  ω   -170.00 -87.00   0.50    1.59    -- -102.00 -22.00 -68.00  166
 38  ω   -171.00-142.00   0.50    1.59    -- -102.00-125.00  30.00   58
 39  ω    -65.00 -35.00   0.50    1.59    -- -102.00 107.00-160.24   60
 40  ω    -65.00 -30.00   0.50    1.59    -- -102.00 110.00 -74.34   70
 41  ω    -71.00 -22.00   0.50    0.40    --  -45.87 125.00 -90.00   98
 42  ω    -76.00 -31.00   0.50    1.59    -- -102.00 125.00  30.00   90
 43  ω    -91.00 -51.00   0.50    0.40    --  -45.87 125.00 150.00   80
 44  ω   -110.00 -31.00   0.50    1.59    -- -102.00 125.00  90.00  158
 45  ω   -108.00 -82.00   0.50    1.59    -- -102.00 110.00 -74.34   52
 46  ω   -107.00 -81.00   0.50    1.59    -- -102.00 107.00-160.24   52
 47  ω   -108.00 -35.00   0.50    1.59    -- -102.00 109.00  -7.31  146
 48  ω   -128.00 -68.00   0.50    1.59    -- -102.00 148.00  50.80  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15182
_reflns_number_total             18771
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         18771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.089
_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)+(0.1099P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
  C56(H56), C57(H57), C59(H59), C60(H60), C62(H62), C67(H67), C68(H68),
 C70(H70), C71(H71), C73(H73)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O4(H4A), O6(H6), O8(H8A)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.59828(4) 0.62551(3) 0.17360(2) 0.04350(11) Uani 1 1 d . . . . .
N1 N 0.5777(2) 0.67384(17) 0.23799(8) 0.0547(5) Uani 1 1 d . . . . .
N2 N 0.5074(2) 0.75459(15) 0.15489(8) 0.0470(5) Uani 1 1 d . . . . .
N3 N 0.5729(2) 0.62698(16) 0.10314(8) 0.0516(5) Uani 1 1 d . . . . .
N4 N 0.4666(2) 0.54987(17) 0.19933(8) 0.0520(5) Uani 1 1 d . . . . .
N5 N 0.7011(2) 0.50034(16) 0.19307(7) 0.0464(5) Uani 1 1 d . . . . .
N6 N 0.7729(2) 0.64837(17) 0.15440(8) 0.0505(5) Uani 1 1 d . . . . .
C1 C 0.6126(3) 0.6242(3) 0.28078(12) 0.0692(8) Uani 1 1 d . . . . .
H1 H 0.644834 0.559935 0.283586 0.083 Uiso 1 1 calc R U . . .
C2 C 0.6033(4) 0.6631(3) 0.32029(14) 0.0833(11) Uani 1 1 d . . . . .
H2 H 0.627117 0.626540 0.349540 0.100 Uiso 1 1 calc R U . . .
C3 C 0.5572(4) 0.7590(4) 0.31529(14) 0.0917(13) Uani 1 1 d . . . . .
H3 H 0.552356 0.788123 0.341169 0.110 Uiso 1 1 calc R U . . .
C4 C 0.5181(4) 0.8118(3) 0.27182(14) 0.0753(9) Uani 1 1 d . . . . .
H4 H 0.485555 0.876141 0.268322 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5286(3) 0.7664(2) 0.23382(10) 0.0531(6) Uani 1 1 d . . . . .
C6 C 0.4889(3) 0.81348(19) 0.18581(11) 0.0519(6) Uani 1 1 d . . . . .
C7 C 0.4383(3) 0.9079(2) 0.17146(13) 0.0658(8) Uani 1 1 d . . . . .
H7 H 0.424767 0.948870 0.192788 0.079 Uiso 1 1 calc R U . . .
C8 C 0.4085(3) 0.9401(2) 0.12515(15) 0.0737(9) Uani 1 1 d . . . . .
H8 H 0.375101 1.003678 0.114958 0.088 Uiso 1 1 calc R U . . .
C9 C 0.4270(3) 0.8796(2) 0.09324(13) 0.0655(8) Uani 1 1 d . . . . .
H9 H 0.405928 0.901701 0.061911 0.079 Uiso 1 1 calc R U . . .
C10 C 0.4781(3) 0.78489(19) 0.10934(10) 0.0507(6) Uani 1 1 d . . . . .
C11 C 0.5093(3) 0.7104(2) 0.08082(10) 0.0534(6) Uani 1 1 d . . . . .
C12 C 0.4763(4) 0.7224(3) 0.03506(11) 0.0752(10) Uani 1 1 d . . . . .
H12 H 0.430867 0.780152 0.020334 0.090 Uiso 1 1 calc R U . . .
C13 C 0.5121(5) 0.6472(3) 0.01159(13) 0.0878(12) Uani 1 1 d . . . . .
H13 H 0.490884 0.653632 -0.019226 0.105 Uiso 1 1 calc R U . . .
C14 C 0.5782(4) 0.5641(3) 0.03382(12) 0.0794(10) Uani 1 1 d . . . . .
H14 H 0.603210 0.512993 0.018317 0.095 Uiso 1 1 calc R U . . .
C15 C 0.6084(3) 0.5556(2) 0.07932(11) 0.0620(7) Uani 1 1 d . . . . .
H15 H 0.654930 0.498340 0.094096 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3451(3) 0.5814(3) 0.20132(11) 0.0663(8) Uani 1 1 d . . . . .
H16 H 0.311008 0.645062 0.191492 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2673(3) 0.5236(3) 0.21741(14) 0.0802(11) Uani 1 1 d . . . . .
H17 H 0.182979 0.547903 0.218770 0.096 Uiso 1 1 calc R U . . .
C18 C 0.3181(4) 0.4300(3) 0.23118(14) 0.0788(10) Uani 1 1 d . . . . .
H18 H 0.268397 0.389372 0.241268 0.095 Uiso 1 1 calc R U . . .
C19 C 0.4426(3) 0.3963(3) 0.23007(12) 0.0666(8) Uani 1 1 d . . . . .
H19 H 0.477907 0.332852 0.239827 0.080 Uiso 1 1 calc R U . . .
C20 C 0.5151(3) 0.4577(2) 0.21427(9) 0.0495(6) Uani 1 1 d . . . . .
C21 C 0.6487(3) 0.43018(18) 0.21235(9) 0.0484(6) Uani 1 1 d . . . . .
C22 C 0.7190(3) 0.3417(2) 0.22972(11) 0.0624(7) Uani 1 1 d . . . . .
H22 H 0.683129 0.292967 0.243015 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8436(3) 0.3278(2) 0.22675(12) 0.0703(9) Uani 1 1 d . . . . .
H23 H 0.892308 0.269049 0.238490 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8972(3) 0.3993(2) 0.20677(12) 0.0641(8) Uani 1 1 d . . . . .
H24 H 0.981369 0.389218 0.204830 0.077 Uiso 1 1 calc R U . . .
C25 C 0.8229(2) 0.4873(2) 0.18942(9) 0.0493(6) Uani 1 1 d . . . . .
C26 C 0.8643(3) 0.5713(2) 0.16652(10) 0.0521(6) Uani 1 1 d . . . . .
C27 C 0.9857(3) 0.5724(3) 0.15794(12) 0.0671(8) Uani 1 1 d . . . . .
H27 H 1.047434 0.518685 0.166604 0.081 Uiso 1 1 calc R U . . .
C28 C 1.0125(4) 0.6563(3) 0.13593(14) 0.0777(10) Uani 1 1 d . . . . .
H28 H 1.093211 0.659627 0.129937 0.093 Uiso 1 1 calc R U . . .
C29 C 0.9207(4) 0.7336(3) 0.12316(13) 0.0756(10) Uani 1 1 d . . . . .
H29 H 0.938532 0.789592 0.108018 0.091 Uiso 1 1 calc R U . . .
C30 C 0.8010(3) 0.7286(2) 0.13274(11) 0.0613(7) Uani 1 1 d . . . . .
H30 H 0.738529 0.781811 0.124044 0.074 Uiso 1 1 calc R U . . .
Co2 Co 0.58409(3) 0.14063(3) 0.16438(2) 0.04037(11) Uani 1 1 d . . . . .
O1 O 0.43027(17) 0.11233(13) 0.18239(7) 0.0517(4) Uani 1 1 d . . . . .
O2 O 0.2293(2) 0.57664(16) 0.04398(10) 0.0770(7) Uani 1 1 d . . . . .
H2A H 0.172065 0.608649 0.028899 0.115 Uiso 1 1 calc R U . . .
O3 O 0.58525(18) 0.15712(12) 0.22860(7) 0.0506(4) Uani 1 1 d . . . . .
O4 O 0.9309(3) -0.32419(15) 0.24666(7) 0.0820(8) Uani 1 1 d . . . . .
H4A H 0.953166 -0.370414 0.267392 0.123 Uiso 1 1 calc R U . . .
N7 N 0.71120(19) 0.20013(15) 0.14235(8) 0.0448(4) Uani 1 1 d . . . . .
N8 N 0.8315(2) 0.18419(18) 0.14059(10) 0.0571(6) Uani 1 1 d . . . . .
N9 N 0.8586(2) 0.26293(19) 0.11962(11) 0.0654(7) Uani 1 1 d . . . . .
N10 N 0.7569(2) 0.33147(17) 0.10730(10) 0.0573(6) Uani 1 1 d . . . . .
N11 N 0.54347(18) 0.32695(14) 0.11838(8) 0.0441(4) Uani 1 1 d . . . . .
N12 N 0.49078(18) 0.26161(14) 0.13896(7) 0.0416(4) Uani 1 1 d . . . . .
N13 N 0.6077(2) 0.09321(15) 0.10654(8) 0.0479(5) Uani 1 1 d . . . . .
N14 N 0.5819(3) 0.11804(19) 0.06086(9) 0.0634(6) Uani 1 1 d . . . . .
N15 N 0.6352(3) 0.0462(2) 0.03967(9) 0.0754(8) Uani 1 1 d . . . . .
N16 N 0.6973(3) -0.02684(19) 0.07104(8) 0.0664(7) Uani 1 1 d . . . . .
N17 N 0.7185(2) -0.04046(15) 0.15595(7) 0.0487(5) Uani 1 1 d . . . . .
N18 N 0.67883(19) 0.01802(14) 0.18537(7) 0.0411(4) Uani 1 1 d . . . . .
C31 C 0.6681(2) 0.28971(18) 0.12221(9) 0.0442(5) Uani 1 1 d . . . . .
C32 C 0.3695(2) 0.26777(17) 0.13957(9) 0.0413(5) Uani 1 1 d . . . . .
C33 C 0.3449(2) 0.18103(18) 0.16355(10) 0.0470(5) Uani 1 1 d . . . . .
C34 C 0.2266(3) 0.1704(2) 0.16567(13) 0.0620(7) Uani 1 1 d . . . . .
H34 H 0.207198 0.116310 0.183287 0.074 Uiso 1 1 calc R U . . .
C35 C 0.1412(3) 0.2391(2) 0.14196(13) 0.0644(8) Uani 1 1 d . . . . .
H35 H 0.064384 0.230010 0.142637 0.077 Uiso 1 1 calc R U . . .
C36 C 0.1642(2) 0.3253(2) 0.11586(11) 0.0548(6) Uani 1 1 d . . . . .
C37 C 0.0750(3) 0.3923(2) 0.08968(13) 0.0633(8) Uani 1 1 d . . . . .
H37 H 0.000238 0.380496 0.089491 0.076 Uiso 1 1 calc R U . . .
C38 C 0.0957(3) 0.4747(3) 0.06444(13) 0.0674(8) Uani 1 1 d . . . . .
H38 H 0.037152 0.517191 0.045973 0.081 Uiso 1 1 calc R U . . .
C39 C 0.2059(3) 0.4948(2) 0.06655(11) 0.0572(7) Uani 1 1 d . . . . .
C40 C 0.2966(2) 0.42964(19) 0.09197(10) 0.0508(6) Uani 1 1 d . . . . .
H40 H 0.369332 0.443694 0.093091 0.061 Uiso 1 1 calc R U . . .
C41 C 0.2788(2) 0.34309(18) 0.11585(9) 0.0453(5) Uani 1 1 d . . . . .
C42 C 0.6773(3) 0.00524(18) 0.11138(9) 0.0492(6) Uani 1 1 d . . . . .
C43 C 0.7001(2) -0.00042(17) 0.23222(8) 0.0419(5) Uani 1 1 d . . . . .
C44 C 0.6458(2) 0.08067(18) 0.25380(9) 0.0463(5) Uani 1 1 d . . . . .
C45 C 0.6630(3) 0.0758(2) 0.30228(10) 0.0564(7) Uani 1 1 d . . . . .
H45 H 0.630699 0.127971 0.316852 0.068 Uiso 1 1 calc R U . . .
C46 C 0.7272(3) -0.0057(2) 0.32739(10) 0.0620(8) Uani 1 1 d . . . . .
H46 H 0.737538 -0.007655 0.359218 0.074 Uiso 1 1 calc R U . . .
C47 C 0.7792(3) -0.08800(19) 0.30759(9) 0.0505(6) Uani 1 1 d . . . . .
C48 C 0.8431(3) -0.1706(2) 0.33475(10) 0.0595(7) Uani 1 1 d . . . . .
H48 H 0.850811 -0.171764 0.366776 0.071 Uiso 1 1 calc R U . . .
C49 C 0.8948(3) -0.2498(2) 0.31576(10) 0.0609(7) Uani 1 1 d . . . . .
H49 H 0.937276 -0.303897 0.334635 0.073 Uiso 1 1 calc R U . . .
C50 C 0.8832(3) -0.24882(19) 0.26755(10) 0.0552(7) Uani 1 1 d . . . . .
C51 C 0.8205(3) -0.16796(17) 0.23952(9) 0.0487(6) Uani 1 1 d . . . . .
H51 H 0.813652 -0.167526 0.207497 0.058 Uiso 1 1 calc R U . . .
C52 C 0.7675(2) -0.08732(17) 0.25886(8) 0.0439(5) Uani 1 1 d . . . . .
Co3 Co 0.85337(4) 0.34617(3) 0.41569(2) 0.04002(11) Uani 1 1 d . . . . .
O5 O 0.99120(17) 0.31154(13) 0.45061(7) 0.0513(4) Uani 1 1 d . . . . .
O6 O 1.0290(3) -0.13522(18) 0.39538(13) 0.0961(9) Uani 1 1 d . . . . .
H6 H 1.056153 -0.191087 0.405726 0.144 Uiso 1 1 calc R U . . .
O7 O 0.75236(18) 0.33553(13) 0.47547(6) 0.0499(4) Uani 1 1 d . . . . .
O8 O 0.6363(3) 0.83755(17) 0.42039(13) 0.1027(10) Uani 1 1 d . . . . .
H8A H 0.585104 0.883159 0.428649 0.154 Uiso 1 1 calc R U . . .
N19 N 0.72615(19) 0.34969(14) 0.38082(7) 0.0433(4) Uani 1 1 d . . . . .
N20 N 0.6300(2) 0.40854(16) 0.35989(7) 0.0483(5) Uani 1 1 d . . . . .
N21 N 0.5814(2) 0.35899(18) 0.34065(9) 0.0582(6) Uani 1 1 d . . . . .
N22 N 0.6442(2) 0.26738(17) 0.34846(9) 0.0575(6) Uani 1 1 d . . . . .
N23 N 0.8266(2) 0.18809(15) 0.38999(8) 0.0501(5) Uani 1 1 d . . . . .
N24 N 0.89355(19) 0.21872(14) 0.41162(7) 0.0432(4) Uani 1 1 d . . . . .
N25 N 0.94435(19) 0.38824(14) 0.35783(7) 0.0432(4) Uani 1 1 d . . . . .
N26 N 1.0179(2) 0.35830(16) 0.31996(8) 0.0513(5) Uani 1 1 d . . . . .
N27 N 1.0413(2) 0.43164(17) 0.29024(8) 0.0549(5) Uani 1 1 d . . . . .
N28 N 0.9826(2) 0.51060(16) 0.30848(8) 0.0502(5) Uani 1 1 d . . . . .
N29 N 0.8482(2) 0.53340(14) 0.38328(7) 0.0434(4) Uani 1 1 d . . . . .
N30 N 0.80843(18) 0.47490(14) 0.41810(7) 0.0397(4) Uani 1 1 d . . . . .
C1X C 0.6748(2) 0.58978(19) 0.46883(9) 0.0468(6) Uani 1 1 d . . . . .
C53 C 0.7341(2) 0.26442(17) 0.37277(9) 0.0449(5) Uani 1 1 d . . . . .
C54 C 0.9940(2) 0.16606(18) 0.43366(9) 0.0450(5) Uani 1 1 d . . . . .
C55 C 1.0393(2) 0.22235(19) 0.45587(9) 0.0472(5) Uani 1 1 d . . . . .
C56 C 1.1376(3) 0.1784(2) 0.48477(11) 0.0589(7) Uani 1 1 d . . . . .
H56 H 1.168934 0.213404 0.499810 0.071 Uiso 1 1 calc R U . . .
C57 C 1.1845(3) 0.0847(2) 0.48984(12) 0.0628(7) Uani 1 1 d . . . . .
H57 H 1.246077 0.056470 0.509887 0.075 Uiso 1 1 calc R U . . .
C58 C 1.1455(3) 0.0266(2) 0.46649(11) 0.0570(7) Uani 1 1 d . . . . .
C59 C 1.1982(3) -0.0694(2) 0.47244(12) 0.0669(8) Uani 1 1 d . . . . .
H59 H 1.259425 -0.096541 0.492741 0.080 Uiso 1 1 calc R U . . .
C60 C 1.1621(3) -0.1244(2) 0.44919(13) 0.0690(8) Uani 1 1 d . . . . .
H60 H 1.199530 -0.188223 0.453280 0.083 Uiso 1 1 calc R U . . .
C61 C 1.0692(3) -0.0850(2) 0.41934(13) 0.0665(8) Uani 1 1 d . . . . .
C62 C 1.0121(3) 0.0092(2) 0.41342(12) 0.0597(7) Uani 1 1 d . . . . .
H62 H 0.949494 0.034724 0.393633 0.072 Uiso 1 1 calc R U . . .
C63 C 1.0480(2) 0.06655(19) 0.43713(10) 0.0493(6) Uani 1 1 d . . . . .
C64 C 0.9235(2) 0.48130(16) 0.34987(8) 0.0411(5) Uani 1 1 d . . . . .
C65 C 0.7311(2) 0.49829(18) 0.45773(8) 0.0424(5) Uani 1 1 d . . . . .
C66 C 0.7065(2) 0.41616(19) 0.48838(8) 0.0448(5) Uani 1 1 d . . . . .
C67 C 0.6317(3) 0.4245(2) 0.53265(9) 0.0537(6) Uani 1 1 d . . . . .
H67 H 0.617379 0.371616 0.553658 0.064 Uiso 1 1 calc R U . . .
C68 C 0.5813(3) 0.5100(2) 0.54414(9) 0.0575(7) Uani 1 1 d . . . . .
H68 H 0.534034 0.514197 0.573735 0.069 Uiso 1 1 calc R U . . .
C69 C 0.5970(2) 0.5943(2) 0.51317(10) 0.0522(6) Uani 1 1 d . . . . .
C70 C 0.5349(3) 0.6820(3) 0.52451(12) 0.0670(8) Uani 1 1 d . . . . .
H70 H 0.484572 0.685085 0.553504 0.080 Uiso 1 1 calc R U . . .
C71 C 0.5456(3) 0.7622(3) 0.49473(15) 0.0769(10) Uani 1 1 d . . . . .
H71 H 0.502454 0.819566 0.503072 0.092 Uiso 1 1 calc R U . . .
C72 C 0.6216(3) 0.7587(2) 0.45154(14) 0.0672(8) Uani 1 1 d . . . . .
C73 C 0.6873(3) 0.6737(2) 0.43918(11) 0.0548(6) Uani 1 1 d . . . . .
H73 H 0.740428 0.672295 0.410811 0.066 Uiso 1 1 calc R U . . .


_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 N1 2.083(2) . y
Co1 N2 1.940(2) . y
Co1 N3 2.077(2) . y
Co1 N4 2.105(2) . y
Co1 N5 1.943(2) . y
Co1 N6 2.101(2) . y
N1 C1 1.343(4) . ?
N1 C5 1.342(4) . ?
N2 C6 1.345(3) . ?
N2 C10 1.345(3) . ?
N3 C11 1.345(4) . ?
N3 C15 1.337(4) . ?
N4 C16 1.335(4) . ?
N4 C20 1.349(4) . ?
N5 C21 1.346(3) . ?
N5 C25 1.346(4) . ?
N6 C26 1.351(4) . ?
N6 C30 1.344(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 C6 1.479(4) . ?
C6 C7 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(4) . ?
C10 C11 1.468(4) . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(4) . ?
C20 C21 1.466(4) . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(4) . ?
C25 C26 1.473(4) . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.358(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(5) . ?
C30 H30 0.9300 . ?
Co2 O1 1.9037(18) . y
Co2 O3 1.9095(19) . y
Co2 N7 1.888(2) . y
Co2 N12 1.894(2) . y
Co2 N13 1.896(2) . y
Co2 N18 1.889(2) . y
O1 C33 1.295(3) . ?
O2 H2A 0.8200 . ?
O2 C39 1.350(4) . ?
O3 C44 1.297(3) . ?
O4 H4A 0.8200 . ?
O4 C50 1.342(4) . ?
N7 N8 1.328(3) . ?
N7 C31 1.338(3) . ?
N8 N9 1.315(4) . ?
N9 N10 1.359(4) . ?
N10 C31 1.320(3) . ?
N11 N12 1.294(3) . ?
N11 C31 1.393(3) . ?
N12 C32 1.369(3) . ?
N13 N14 1.334(3) . ?
N13 C42 1.335(3) . ?
N14 N15 1.311(4) . ?
N15 N16 1.363(4) . ?
N16 C42 1.310(4) . ?
N17 N18 1.294(3) . ?
N17 C42 1.396(3) . ?
N18 C43 1.354(3) . ?
C32 C33 1.429(3) . ?
C32 C41 1.434(4) . ?
C33 C34 1.408(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.352(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.431(4) . ?
C36 C37 1.401(4) . ?
C36 C41 1.422(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.365(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.402(5) . ?
C39 C40 1.389(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(4) . ?
C43 C44 1.433(3) . ?
C43 C52 1.443(4) . ?
C44 C45 1.415(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.359(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.418(4) . ?
C47 C48 1.394(4) . ?
C47 C52 1.419(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.366(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.403(4) . ?
C50 C51 1.384(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.391(4) . ?
Co3 O5 1.8973(19) . y
Co3 O7 1.9014(18) . y
Co3 N19 1.887(2) . y
Co3 N24 1.884(2) . y
Co3 N25 1.892(2) . y
Co3 N30 1.889(2) . y
O5 C55 1.293(3) . ?
O6 H6 0.8200 . ?
O6 C61 1.346(4) . ?
O7 C66 1.296(3) . ?
O8 H8A 0.8200 . ?
O8 C72 1.362(4) . ?
N19 N20 1.338(3) . ?
N19 C53 1.343(3) . ?
N20 N21 1.311(3) . ?
N21 N22 1.358(3) . ?
N22 C53 1.324(4) . ?
N23 N24 1.300(3) . ?
N23 C53 1.388(3) . ?
N24 C54 1.362(3) . ?
N25 N26 1.335(3) . ?
N25 C64 1.339(3) . ?
N26 N27 1.310(3) . ?
N27 N28 1.363(3) . ?
N28 C64 1.316(3) . ?
N29 N30 1.298(3) . ?
N29 C64 1.396(3) . ?
N30 C65 1.363(3) . ?
C1X C65 1.436(4) . ?
C1X C69 1.426(4) . ?
C1X C73 1.398(4) . ?
C54 C55 1.422(4) . ?
C54 C63 1.447(4) . ?
C55 C56 1.427(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.353(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.422(5) . ?
C58 C59 1.392(4) . ?
C58 C63 1.423(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.364(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.391(5) . ?
C61 C62 1.377(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.401(4) . ?
C65 C66 1.430(4) . ?
C66 C67 1.414(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.351(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.428(5) . ?
C69 C70 1.398(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.350(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.390(5) . ?
C72 C73 1.384(4) . ?
C73 H73 0.9300 . ?

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
N1 Co1 N4 92.98(9) . . y
N1 Co1 N6 91.67(9) . . y
N2 Co1 N1 79.11(9) . . y
N2 Co1 N3 79.27(9) . . y
N2 Co1 N4 105.95(9) . . y
N2 Co1 N5 174.95(10) . . y
N2 Co1 N6 96.28(9) . . y
N3 Co1 N1 158.12(10) . . y
N3 Co1 N4 89.73(9) . . y
N3 Co1 N6 93.98(9) . . y
N5 Co1 N1 98.78(9) . . y
N5 Co1 N3 103.05(9) . . y
N5 Co1 N4 78.67(9) . . y
N5 Co1 N6 79.14(9) . . y
N6 Co1 N4 157.77(10) . . y
C1 N1 Co1 127.5(2) . . ?
C5 N1 Co1 113.61(18) . . ?
C5 N1 C1 118.8(3) . . ?
C6 N2 Co1 118.87(19) . . ?
C6 N2 C10 121.8(2) . . ?
C10 N2 Co1 118.78(18) . . ?
C11 N3 Co1 113.65(18) . . ?
C15 N3 Co1 127.8(2) . . ?
C15 N3 C11 118.5(2) . . ?
C16 N4 Co1 128.3(2) . . ?
C16 N4 C20 118.1(3) . . ?
C20 N4 Co1 113.61(19) . . ?
C21 N5 Co1 119.34(19) . . ?
C21 N5 C25 121.7(2) . . ?
C25 N5 Co1 118.86(19) . . ?
C26 N6 Co1 113.36(18) . . ?
C30 N6 Co1 127.7(2) . . ?
C30 N6 C26 118.9(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(4) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.6(4) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 114.3(2) . . ?
C4 C5 C6 124.2(3) . . ?
N2 C6 C5 113.4(2) . . ?
N2 C6 C7 120.4(3) . . ?
C7 C6 C5 126.3(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 119.8(3) . . ?
N2 C10 C11 113.5(2) . . ?
C9 C10 C11 126.6(3) . . ?
N3 C11 C10 114.4(2) . . ?
N3 C11 C12 121.5(3) . . ?
C12 C11 C10 124.1(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.1(3) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N4 C16 H16 118.5 . . ?
N4 C16 C17 123.0(3) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 121.7(3) . . ?
N4 C20 C21 114.1(2) . . ?
C19 C20 C21 124.2(3) . . ?
N5 C21 C20 114.1(2) . . ?
N5 C21 C22 120.7(3) . . ?
C22 C21 C20 125.2(3) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
N5 C25 C24 119.5(3) . . ?
N5 C25 C26 114.2(2) . . ?
C24 C25 C26 126.3(3) . . ?
N6 C26 C25 114.2(2) . . ?
N6 C26 C27 122.2(3) . . ?
C27 C26 C25 123.6(3) . . ?
C26 C27 H27 121.1 . . ?
C26 C27 C28 117.8(3) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
N6 C30 C29 121.2(3) . . ?
N6 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
O1 Co2 O3 90.16(9) . . y
N7 Co2 O1 165.30(9) . . y
N7 Co2 O3 90.23(9) . . y
N7 Co2 N12 80.55(9) . . y
N7 Co2 N13 91.89(10) . . y
N7 Co2 N18 99.14(9) . . y
N12 Co2 O1 84.88(8) . . y
N12 Co2 O3 99.20(8) . . y
N12 Co2 N13 95.49(9) . . y
N13 Co2 O1 91.46(9) . . y
N13 Co2 O3 165.30(8) . . y
N18 Co2 O1 95.53(8) . . y
N18 Co2 O3 84.77(8) . . y
N18 Co2 N12 176.01(9) . . y
N18 Co2 N13 80.53(9) . . y
C33 O1 Co2 109.95(15) . . ?
C39 O2 H2A 109.5 . . ?
C44 O3 Co2 110.51(15) . . ?
C50 O4 H4A 109.5 . . ?
N8 N7 Co2 141.55(18) . . ?
N8 N7 C31 106.9(2) . . ?
C31 N7 Co2 111.50(16) . . ?
N9 N8 N7 107.0(2) . . ?
N8 N9 N10 111.3(2) . . ?
C31 N10 N9 103.4(2) . . ?
N12 N11 C31 106.93(19) . . ?
N11 N12 Co2 120.74(16) . . ?
N11 N12 C32 125.2(2) . . ?
C32 N12 Co2 113.63(15) . . ?
N14 N13 Co2 141.90(19) . . ?
N14 N13 C42 106.4(2) . . ?
C42 N13 Co2 111.67(17) . . ?
N15 N14 N13 107.3(2) . . ?
N14 N15 N16 110.8(2) . . ?
C42 N16 N15 103.6(2) . . ?
N18 N17 C42 107.5(2) . . ?
N17 N18 Co2 120.64(16) . . ?
N17 N18 C43 125.2(2) . . ?
C43 N18 Co2 114.19(16) . . ?
N7 C31 N11 120.2(2) . . ?
N10 C31 N7 111.4(2) . . ?
N10 C31 N11 128.3(2) . . ?
N12 C32 C33 109.7(2) . . ?
N12 C32 C41 127.8(2) . . ?
C33 C32 C41 122.2(2) . . ?
O1 C33 C32 120.9(2) . . ?
O1 C33 C34 120.1(2) . . ?
C34 C33 C32 119.0(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.7(3) . . ?
C36 C35 H35 118.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 C41 119.4(3) . . ?
C41 C36 C35 120.1(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
O2 C39 C38 122.2(3) . . ?
O2 C39 C40 117.2(3) . . ?
C40 C39 C38 120.6(3) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C32 116.1(2) . . ?
C40 C41 C32 125.1(2) . . ?
C40 C41 C36 118.8(2) . . ?
N13 C42 N17 119.6(2) . . ?
N16 C42 N13 111.9(2) . . ?
N16 C42 N17 128.4(2) . . ?
N18 C43 C44 110.5(2) . . ?
N18 C43 C52 127.4(2) . . ?
C44 C43 C52 122.1(2) . . ?
O3 C44 C43 120.0(2) . . ?
O3 C44 C45 121.4(2) . . ?
C45 C44 C43 118.6(2) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 118.3 . . ?
C45 C46 C47 123.4(3) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 C52 120.0(3) . . ?
C48 C47 C46 121.6(2) . . ?
C48 C47 C52 118.4(3) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.0(3) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.5(3) . . ?
C50 C49 H49 120.3 . . ?
O4 C50 C49 122.6(3) . . ?
O4 C50 C51 117.3(2) . . ?
C51 C50 C49 120.1(3) . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.5(2) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C43 116.4(2) . . ?
C51 C52 C43 124.0(2) . . ?
C51 C52 C47 119.6(2) . . ?
O5 Co3 O7 88.83(8) . . y
N19 Co3 O5 166.25(9) . . y
N19 Co3 O7 92.04(9) . . y
N19 Co3 N25 90.61(9) . . y
N19 Co3 N30 96.68(9) . . y
N24 Co3 O5 85.16(9) . . y
N24 Co3 O7 95.83(8) . . y
N24 Co3 N19 81.10(9) . . y
N24 Co3 N25 98.45(9) . . y
N24 Co3 N30 177.76(9) . . y
N25 Co3 O5 91.93(9) . . y
N25 Co3 O7 165.72(9) . . y
N30 Co3 O5 97.06(8) . . y
N30 Co3 O7 84.54(8) . . y
N30 Co3 N25 81.22(8) . . y
C55 O5 Co3 110.15(16) . . ?
C61 O6 H6 109.5 . . ?
C66 O7 Co3 111.02(16) . . ?
C72 O8 H8A 109.5 . . ?
N20 N19 Co3 142.04(18) . . ?
N20 N19 C53 106.9(2) . . ?
C53 N19 Co3 111.01(17) . . ?
N21 N20 N19 107.2(2) . . ?
N20 N21 N22 111.0(2) . . ?
C53 N22 N21 104.2(2) . . ?
N24 N23 C53 107.2(2) . . ?
N23 N24 Co3 120.38(17) . . ?
N23 N24 C54 126.0(2) . . ?
C54 N24 Co3 113.65(17) . . ?
N26 N25 Co3 142.04(18) . . ?
N26 N25 C64 107.2(2) . . ?
C64 N25 Co3 110.65(16) . . ?
N27 N26 N25 107.5(2) . . ?
N26 N27 N28 110.1(2) . . ?
C64 N28 N27 104.9(2) . . ?
N30 N29 C64 106.95(19) . . ?
N29 N30 Co3 120.35(16) . . ?
N29 N30 C65 125.2(2) . . ?
C65 N30 Co3 114.40(16) . . ?
C69 C1X C65 116.5(3) . . ?
C73 C1X C65 125.3(2) . . ?
C73 C1X C69 118.1(3) . . ?
N19 C53 N23 120.3(2) . . ?
N22 C53 N19 110.6(2) . . ?
N22 C53 N23 129.0(2) . . ?
N24 C54 C55 110.2(2) . . ?
N24 C54 C63 127.3(2) . . ?
C55 C54 C63 122.5(2) . . ?
O5 C55 C54 120.7(2) . . ?
O5 C55 C56 120.5(3) . . ?
C54 C55 C56 118.8(3) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.7(3) . . ?
C57 C56 H56 120.7 . . ?
C56 C57 H57 117.9 . . ?
C56 C57 C58 124.2(3) . . ?
C58 C57 H57 117.9 . . ?
C57 C58 C63 119.6(3) . . ?
C59 C58 C57 121.8(3) . . ?
C59 C58 C63 118.6(3) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.5(3) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 119.9(3) . . ?
C61 C60 H60 120.0 . . ?
O6 C61 C60 123.0(3) . . ?
O6 C61 C62 116.4(3) . . ?
C62 C61 C60 120.6(3) . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C54 116.1(3) . . ?
C62 C63 C54 124.7(3) . . ?
C62 C63 C58 119.2(3) . . ?
N25 C64 N29 120.7(2) . . ?
N28 C64 N25 110.4(2) . . ?
N28 C64 N29 128.9(2) . . ?
N30 C65 C1X 128.1(2) . . ?
N30 C65 C66 109.9(2) . . ?
C66 C65 C1X 121.9(2) . . ?
O7 C66 C65 120.1(2) . . ?
O7 C66 C67 120.9(2) . . ?
C67 C66 C65 119.1(2) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.4(3) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 118.3 . . ?
C67 C68 C69 123.4(2) . . ?
C69 C68 H68 118.3 . . ?
C1X C69 C68 119.6(3) . . ?
C70 C69 C1X 118.8(3) . . ?
C70 C69 C68 121.6(3) . . ?
C69 C70 H70 118.9 . . ?
C71 C70 C69 122.1(3) . . ?
C71 C70 H70 118.9 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.6(3) . . ?
C72 C71 H71 120.2 . . ?
O8 C72 C71 121.9(3) . . ?
O8 C72 C73 117.6(3) . . ?
C73 C72 C71 120.5(3) . . ?
C1X C73 H73 119.6 . . ?
C72 C73 C1X 120.8(3) . . ?
C72 C73 H73 119.6 . . ?

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 N1 C1 C2 175.1(3) . . . . ?
Co1 N1 C5 C4 -174.3(3) . . . . ?
Co1 N1 C5 C6 5.4(3) . . . . ?
Co1 N2 C6 C5 -7.6(3) . . . . ?
Co1 N2 C6 C7 171.9(2) . . . . ?
Co1 N2 C10 C9 -171.8(2) . . . . ?
Co1 N2 C10 C11 6.3(3) . . . . ?
Co1 N3 C11 C10 4.0(3) . . . . ?
Co1 N3 C11 C12 -175.3(3) . . . . ?
Co1 N3 C15 C14 175.2(3) . . . . ?
Co1 N4 C16 C17 177.3(2) . . . . ?
Co1 N4 C20 C19 -176.7(2) . . . . ?
Co1 N4 C20 C21 3.6(3) . . . . ?
Co1 N5 C21 C20 2.7(3) . . . . ?
Co1 N5 C21 C22 -175.4(2) . . . . ?
Co1 N5 C25 C24 175.0(2) . . . . ?
Co1 N5 C25 C26 -5.0(3) . . . . ?
Co1 N6 C26 C25 1.5(3) . . . . ?
Co1 N6 C26 C27 -178.6(2) . . . . ?
Co1 N6 C30 C29 178.7(2) . . . . ?
N1 C1 C2 C3 -1.1(6) . . . . ?
N1 C5 C6 N2 0.9(4) . . . . ?
N1 C5 C6 C7 -178.5(3) . . . . ?
N2 C6 C7 C8 -0.5(5) . . . . ?
N2 C10 C11 N3 -6.6(4) . . . . ?
N2 C10 C11 C12 172.7(3) . . . . ?
N3 C11 C12 C13 -1.4(6) . . . . ?
N4 C16 C17 C18 -0.9(5) . . . . ?
N4 C20 C21 N5 -4.1(3) . . . . ?
N4 C20 C21 C22 173.8(3) . . . . ?
N5 C21 C22 C23 0.1(4) . . . . ?
N5 C25 C26 N6 2.1(3) . . . . ?
N5 C25 C26 C27 -177.9(3) . . . . ?
N6 C26 C27 C28 -0.2(4) . . . . ?
C1 N1 C5 C4 2.6(5) . . . . ?
C1 N1 C5 C6 -177.6(3) . . . . ?
C1 C2 C3 C4 2.4(7) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 N1 -1.4(5) . . . . ?
C3 C4 C5 C6 178.9(3) . . . . ?
C4 C5 C6 N2 -179.4(3) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C5 N1 C1 C2 -1.4(5) . . . . ?
C5 C6 C7 C8 178.9(3) . . . . ?
C6 N2 C10 C9 -0.1(4) . . . . ?
C6 N2 C10 C11 178.0(2) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 N2 0.3(5) . . . . ?
C8 C9 C10 C11 -177.5(3) . . . . ?
C9 C10 C11 N3 171.3(3) . . . . ?
C9 C10 C11 C12 -9.4(5) . . . . ?
C10 N2 C6 C5 -179.3(2) . . . . ?
C10 N2 C6 C7 0.2(4) . . . . ?
C10 C11 C12 C13 179.3(3) . . . . ?
C11 N3 C15 C14 -2.4(5) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C14 C15 N3 0.9(6) . . . . ?
C15 N3 C11 C10 -178.1(3) . . . . ?
C15 N3 C11 C12 2.6(5) . . . . ?
C16 N4 C20 C19 1.7(4) . . . . ?
C16 N4 C20 C21 -177.9(2) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C19 C20 N4 -0.8(5) . . . . ?
C18 C19 C20 C21 178.8(3) . . . . ?
C19 C20 C21 N5 176.2(3) . . . . ?
C19 C20 C21 C22 -5.8(4) . . . . ?
C20 N4 C16 C17 -0.9(4) . . . . ?
C20 C21 C22 C23 -177.7(3) . . . . ?
C21 N5 C25 C24 -1.2(4) . . . . ?
C21 N5 C25 C26 178.8(2) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 N5 0.7(4) . . . . ?
C23 C24 C25 C26 -179.3(3) . . . . ?
C24 C25 C26 N6 -178.0(3) . . . . ?
C24 C25 C26 C27 2.0(4) . . . . ?
C25 N5 C21 C20 178.8(2) . . . . ?
C25 N5 C21 C22 0.8(4) . . . . ?
C25 C26 C27 C28 179.8(3) . . . . ?
C26 N6 C30 C29 -0.6(4) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C28 C29 C30 N6 -0.3(5) . . . . ?
C30 N6 C26 C25 -179.2(2) . . . . ?
C30 N6 C26 C27 0.8(4) . . . . ?
Co2 O1 C33 C32 -8.5(3) . . . . ?
Co2 O1 C33 C34 170.2(2) . . . . ?
Co2 O3 C44 C43 0.0(3) . . . . ?
Co2 O3 C44 C45 178.1(2) . . . . ?
Co2 N7 N8 N9 -178.5(2) . . . . ?
Co2 N7 C31 N10 179.32(19) . . . . ?
Co2 N7 C31 N11 -1.8(3) . . . . ?
Co2 N12 C32 C33 5.0(3) . . . . ?
Co2 N12 C32 C41 -168.2(2) . . . . ?
Co2 N13 N14 N15 177.2(3) . . . . ?
Co2 N13 C42 N16 -177.9(2) . . . . ?
Co2 N13 C42 N17 2.3(3) . . . . ?
Co2 N18 C43 C44 -1.2(3) . . . . ?
Co2 N18 C43 C52 179.1(2) . . . . ?
O1 Co2 N7 N8 170.6(3) . . . . ?
O1 Co2 N7 C31 -7.7(5) . . . . ?
O1 Co2 N12 N11 179.7(2) . . . . ?
O1 Co2 N12 C32 -7.68(18) . . . . ?
O1 Co2 N13 N14 85.8(3) . . . . ?
O1 Co2 N13 C42 -97.1(2) . . . . ?
O1 Co2 N18 N17 91.8(2) . . . . ?
O1 Co2 N18 C43 -88.64(18) . . . . ?
O1 C33 C34 C35 -173.7(3) . . . . ?
O2 C39 C40 C41 -179.5(3) . . . . ?
O3 Co2 N7 N8 79.1(3) . . . . ?
O3 Co2 N7 C31 -99.15(18) . . . . ?
O3 Co2 N12 N11 90.35(19) . . . . ?
O3 Co2 N12 C32 -97.01(18) . . . . ?
O3 Co2 N13 N14 -178.0(3) . . . . ?
O3 Co2 N13 C42 -0.9(5) . . . . ?
O3 Co2 N18 N17 -178.5(2) . . . . ?
O3 Co2 N18 C43 1.01(18) . . . . ?
O3 C44 C45 C46 -180.0(3) . . . . ?
O4 C50 C51 C52 179.3(3) . . . . ?
N7 Co2 N12 N11 1.67(19) . . . . ?
N7 Co2 N12 C32 174.30(19) . . . . ?
N7 Co2 N13 N14 -79.9(3) . . . . ?
N7 Co2 N13 C42 97.2(2) . . . . ?
N7 Co2 N18 N17 -89.2(2) . . . . ?
N7 Co2 N18 C43 90.40(18) . . . . ?
N7 N8 N9 N10 -0.1(4) . . . . ?
N8 N7 C31 N10 0.5(3) . . . . ?
N8 N7 C31 N11 179.3(2) . . . . ?
N8 N9 N10 C31 0.3(4) . . . . ?
N9 N10 C31 N7 -0.5(3) . . . . ?
N9 N10 C31 N11 -179.2(3) . . . . ?
N11 N12 C32 C33 177.3(2) . . . . ?
N11 N12 C32 C41 4.1(4) . . . . ?
N12 Co2 N7 N8 178.4(3) . . . . ?
N12 Co2 N7 C31 0.14(18) . . . . ?
N12 Co2 N13 N14 0.8(3) . . . . ?
N12 Co2 N13 C42 177.87(19) . . . . ?
N12 N11 C31 N7 2.9(3) . . . . ?
N12 N11 C31 N10 -178.4(3) . . . . ?
N12 C32 C33 O1 2.5(3) . . . . ?
N12 C32 C33 C34 -176.3(3) . . . . ?
N12 C32 C41 C36 170.0(2) . . . . ?
N12 C32 C41 C40 -7.9(4) . . . . ?
N13 Co2 N7 N8 -86.4(3) . . . . ?
N13 Co2 N7 C31 95.39(19) . . . . ?
N13 Co2 N12 N11 -89.3(2) . . . . ?
N13 Co2 N12 C32 83.30(18) . . . . ?
N13 Co2 N18 N17 1.2(2) . . . . ?
N13 Co2 N18 C43 -179.20(19) . . . . ?
N13 N14 N15 N16 -0.3(4) . . . . ?
N14 N13 C42 N16 0.3(4) . . . . ?
N14 N13 C42 N17 -179.6(3) . . . . ?
N14 N15 N16 C42 0.4(4) . . . . ?
N15 N16 C42 N13 -0.4(4) . . . . ?
N15 N16 C42 N17 179.4(3) . . . . ?
N17 N18 C43 C44 178.3(2) . . . . ?
N17 N18 C43 C52 -1.3(4) . . . . ?
N18 Co2 N7 N8 -5.6(3) . . . . ?
N18 Co2 N7 C31 176.11(18) . . . . ?
N18 Co2 N13 N14 -178.9(3) . . . . ?
N18 Co2 N13 C42 -1.77(19) . . . . ?
N18 N17 C42 N13 -1.3(4) . . . . ?
N18 N17 C42 N16 178.9(3) . . . . ?
N18 C43 C44 O3 0.8(3) . . . . ?
N18 C43 C44 C45 -177.3(2) . . . . ?
N18 C43 C52 C47 178.6(2) . . . . ?
N18 C43 C52 C51 -1.2(4) . . . . ?
C31 N7 N8 N9 -0.2(3) . . . . ?
C31 N11 N12 Co2 -2.8(3) . . . . ?
C31 N11 N12 C32 -174.5(2) . . . . ?
C32 C33 C34 C35 5.1(5) . . . . ?
C33 C32 C41 C36 -2.4(4) . . . . ?
C33 C32 C41 C40 179.7(3) . . . . ?
C33 C34 C35 C36 -2.5(5) . . . . ?
C34 C35 C36 C37 176.5(3) . . . . ?
C34 C35 C36 C41 -2.8(5) . . . . ?
C35 C36 C37 C38 -179.7(3) . . . . ?
C35 C36 C41 C32 5.0(4) . . . . ?
C35 C36 C41 C40 -177.0(3) . . . . ?
C36 C37 C38 C39 -3.1(5) . . . . ?
C37 C36 C41 C32 -174.2(3) . . . . ?
C37 C36 C41 C40 3.8(4) . . . . ?
C37 C38 C39 O2 -177.2(3) . . . . ?
C37 C38 C39 C40 3.4(5) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C39 C40 C41 C32 174.3(3) . . . . ?
C39 C40 C41 C36 -3.5(4) . . . . ?
C41 C32 C33 O1 176.2(2) . . . . ?
C41 C32 C33 C34 -2.6(4) . . . . ?
C41 C36 C37 C38 -0.5(5) . . . . ?
C42 N13 N14 N15 0.0(3) . . . . ?
C42 N17 N18 Co2 -0.4(3) . . . . ?
C42 N17 N18 C43 -179.9(2) . . . . ?
C43 C44 C45 C46 -1.8(4) . . . . ?
C44 C43 C52 C47 -1.0(4) . . . . ?
C44 C43 C52 C51 179.3(3) . . . . ?
C44 C45 C46 C47 0.0(5) . . . . ?
C45 C46 C47 C48 -179.2(3) . . . . ?
C45 C46 C47 C52 1.3(5) . . . . ?
C46 C47 C48 C49 -179.1(3) . . . . ?
C46 C47 C52 C43 -0.8(4) . . . . ?
C46 C47 C52 C51 179.0(3) . . . . ?
C47 C48 C49 C50 -0.3(5) . . . . ?
C48 C47 C52 C43 179.7(3) . . . . ?
C48 C47 C52 C51 -0.5(4) . . . . ?
C48 C49 C50 O4 -179.5(3) . . . . ?
C48 C49 C50 C51 0.4(5) . . . . ?
C49 C50 C51 C52 -0.6(5) . . . . ?
C50 C51 C52 C43 -179.6(3) . . . . ?
C50 C51 C52 C47 0.6(4) . . . . ?
C52 C43 C44 O3 -179.5(2) . . . . ?
C52 C43 C44 C45 2.3(4) . . . . ?
C52 C47 C48 C49 0.4(5) . . . . ?
Co3 O5 C55 C54 4.7(3) . . . . ?
Co3 O5 C55 C56 -174.3(2) . . . . ?
Co3 O7 C66 C65 2.3(3) . . . . ?
Co3 O7 C66 C67 -177.76(19) . . . . ?
Co3 N19 N20 N21 179.0(2) . . . . ?
Co3 N19 C53 N22 179.74(18) . . . . ?
Co3 N19 C53 N23 0.7(3) . . . . ?
Co3 N24 C54 C55 2.3(3) . . . . ?
Co3 N24 C54 C63 179.7(2) . . . . ?
Co3 N25 N26 N27 175.1(2) . . . . ?
Co3 N25 C64 N28 -177.08(17) . . . . ?
Co3 N25 C64 N29 3.0(3) . . . . ?
Co3 N30 C65 C1X -176.1(2) . . . . ?
Co3 N30 C65 C66 1.5(2) . . . . ?
O5 Co3 N19 C53 -2.2(5) . . . . ?
O5 Co3 N24 N23 178.8(2) . . . . ?
O5 Co3 N24 C54 -0.08(17) . . . . ?
O5 Co3 N25 N26 86.0(3) . . . . ?
O5 Co3 N25 C64 -99.49(17) . . . . ?
O5 Co3 N30 N29 93.14(18) . . . . ?
O5 Co3 N30 C65 -88.49(17) . . . . ?
O5 C55 C56 C57 179.2(3) . . . . ?
O6 C61 C62 C63 179.9(3) . . . . ?
O7 Co3 O5 C55 93.51(17) . . . . ?
O7 Co3 N19 N20 86.3(3) . . . . ?
O7 Co3 N19 C53 -95.64(17) . . . . ?
O7 Co3 N24 N23 90.52(19) . . . . ?
O7 Co3 N24 C54 -88.41(17) . . . . ?
O7 Co3 N25 N26 178.8(3) . . . . ?
O7 Co3 N25 C64 -6.7(5) . . . . ?
O7 Co3 N30 N29 -178.72(18) . . . . ?
O7 Co3 N30 C65 -0.36(16) . . . . ?
O7 C66 C67 C68 -177.3(2) . . . . ?
O8 C72 C73 C1X -178.5(3) . . . . ?
N19 Co3 O5 C55 -0.3(5) . . . . ?
N19 Co3 N24 N23 -0.64(19) . . . . ?
N19 Co3 N24 C54 -179.56(18) . . . . ?
N19 Co3 N25 N26 -80.5(3) . . . . ?
N19 Co3 N25 C64 94.03(18) . . . . ?
N19 Co3 N30 N29 -87.31(18) . . . . ?
N19 Co3 N30 C65 91.06(17) . . . . ?
N19 N20 N21 N22 0.0(3) . . . . ?
N20 N19 C53 N22 -1.5(3) . . . . ?
N20 N19 C53 N23 179.5(2) . . . . ?
N20 N21 N22 C53 -0.9(3) . . . . ?
N21 N22 C53 N19 1.4(3) . . . . ?
N21 N22 C53 N23 -179.6(3) . . . . ?
N23 N24 C54 C55 -176.5(2) . . . . ?
N23 N24 C54 C63 0.9(4) . . . . ?
N24 Co3 O5 C55 -2.43(17) . . . . ?
N24 Co3 N19 N20 -178.1(3) . . . . ?
N24 Co3 N19 C53 -0.06(17) . . . . ?
N24 Co3 N25 N26 0.6(3) . . . . ?
N24 Co3 N25 C64 175.12(17) . . . . ?
N24 N23 C53 N19 -1.1(3) . . . . ?
N24 N23 C53 N22 -180.0(3) . . . . ?
N24 C54 C55 O5 -4.8(3) . . . . ?
N24 C54 C55 C56 174.2(2) . . . . ?
N24 C54 C63 C58 -173.7(2) . . . . ?
N24 C54 C63 C62 7.2(4) . . . . ?
N25 Co3 O5 C55 -100.75(17) . . . . ?
N25 Co3 N19 N20 -79.7(3) . . . . ?
N25 Co3 N19 C53 98.40(18) . . . . ?
N25 Co3 N24 N23 -89.9(2) . . . . ?
N25 Co3 N24 C54 91.15(18) . . . . ?
N25 Co3 N30 N29 2.27(18) . . . . ?
N25 Co3 N30 C65 -179.36(18) . . . . ?
N25 N26 N27 N28 -0.2(3) . . . . ?
N26 N25 C64 N28 -0.6(3) . . . . ?
N26 N25 C64 N29 179.5(2) . . . . ?
N26 N27 N28 C64 -0.2(3) . . . . ?
N27 N28 C64 N25 0.5(3) . . . . ?
N27 N28 C64 N29 -179.6(2) . . . . ?
N29 N30 C65 C1X 2.2(4) . . . . ?
N29 N30 C65 C66 179.8(2) . . . . ?
N30 Co3 O5 C55 177.86(17) . . . . ?
N30 Co3 N19 N20 1.6(3) . . . . ?
N30 Co3 N19 C53 179.62(17) . . . . ?
N30 Co3 N25 N26 -177.2(3) . . . . ?
N30 Co3 N25 C64 -2.64(17) . . . . ?
N30 N29 C64 N25 -1.3(3) . . . . ?
N30 N29 C64 N28 178.8(3) . . . . ?
N30 C65 C66 O7 -2.6(3) . . . . ?
N30 C65 C66 C67 177.5(2) . . . . ?
C1X C65 C66 O7 175.2(2) . . . . ?
C1X C65 C66 C67 -4.7(4) . . . . ?
C1X C69 C70 C71 0.4(5) . . . . ?
C53 N19 N20 N21 0.9(3) . . . . ?
C53 N23 N24 Co3 1.1(3) . . . . ?
C53 N23 N24 C54 179.9(2) . . . . ?
C54 C55 C56 C57 0.2(4) . . . . ?
C55 C54 C63 C58 3.4(4) . . . . ?
C55 C54 C63 C62 -175.7(3) . . . . ?
C55 C56 C57 C58 2.8(5) . . . . ?
C56 C57 C58 C59 179.0(3) . . . . ?
C56 C57 C58 C63 -2.6(5) . . . . ?
C57 C58 C59 C60 -178.7(3) . . . . ?
C57 C58 C63 C54 -0.6(4) . . . . ?
C57 C58 C63 C62 178.6(3) . . . . ?
C58 C59 C60 C61 -1.1(5) . . . . ?
C59 C58 C63 C54 177.9(3) . . . . ?
C59 C58 C63 C62 -3.0(4) . . . . ?
C59 C60 C61 O6 -179.9(4) . . . . ?
C59 C60 C61 C62 -0.7(5) . . . . ?
C60 C61 C62 C63 0.6(5) . . . . ?
C61 C62 C63 C54 -179.7(3) . . . . ?
C61 C62 C63 C58 1.2(4) . . . . ?
C63 C54 C55 O5 177.7(2) . . . . ?
C63 C54 C55 C56 -3.3(4) . . . . ?
C63 C58 C59 C60 2.9(5) . . . . ?
C64 N25 N26 N27 0.5(3) . . . . ?
C64 N29 N30 Co3 -1.2(2) . . . . ?
C64 N29 N30 C65 -179.4(2) . . . . ?
C65 C1X C69 C68 1.5(4) . . . . ?
C65 C1X C69 C70 -176.7(2) . . . . ?
C65 C1X C73 C72 174.9(3) . . . . ?
C65 C66 C67 C68 2.6(4) . . . . ?
C66 C67 C68 C69 1.6(4) . . . . ?
C67 C68 C69 C1X -3.7(4) . . . . ?
C67 C68 C69 C70 174.4(3) . . . . ?
C68 C69 C70 C71 -177.6(3) . . . . ?
C69 C1X C65 N30 180.0(2) . . . . ?
C69 C1X C65 C66 2.6(3) . . . . ?
C69 C1X C73 C72 -2.9(4) . . . . ?
C69 C70 C71 C72 -0.7(6) . . . . ?
C70 C71 C72 O8 -179.6(4) . . . . ?
C70 C71 C72 C73 -0.8(6) . . . . ?
C71 C72 C73 C1X 2.7(5) . . . . ?
C73 C1X C65 N30 2.1(4) . . . . ?
C73 C1X C65 C66 -175.3(2) . . . . ?
C73 C1X C69 C68 179.5(2) . . . . ?
C73 C1X C69 C70 1.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.626 -0.926 -0.285 1585.8 431.1 '8 C4H9NO,2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
####################################################################### 
# 
# 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_co2-100k
_database_code_depnum_ccdc_archive 'CCDC 2174566'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2022-08-19 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C30 H22 Co N6, 2(C22 H12 Co N12 O4), 4[C4H9NO], 1[2H2O]'
_chemical_formula_sum            'C90 H84 Co3 N34 O13'
_chemical_formula_weight         2026.70
_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 0.0181 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      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                   11.42884(11)
_cell_length_b                   15.20373(10)
_cell_length_c                   28.11736(15)
_cell_angle_alpha                77.2450(5)
_cell_angle_beta                 80.0214(6)
_cell_angle_gamma                73.2019(7)
_cell_volume                     4530.34(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38466
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6220
_cell_measurement_theta_min      3.0930
_shelx_estimated_absorpt_T_max   0.437
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_T_max  0.372
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2094
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.853
_diffrn_reflns_theta_min         3.087
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    107.00 147.00   0.50    0.64    --  106.06  45.00  30.00   80
  2  ω     98.00 178.00   0.50    0.64    --  106.06  18.00  71.00  160
  3  ω     98.00 135.00   0.50    0.64    --  106.06  30.00 150.00   74
  4  ω     39.00 121.00   0.50    0.16    --   45.87  18.00  71.00  164
  5  ω     91.00 178.00   0.50    0.64    --  106.06  15.00   0.00  174
  6  ω     90.00 162.00   0.50    0.64    --  106.06  61.00 -90.00  144
  7  ω     65.00  91.00   0.50    0.64    --  106.06 -77.00 -60.00   52
  8  ω     34.00  73.00   0.50    0.64    --  106.06 -61.00-180.00   78
  9  ω     33.00  58.00   0.50    0.64    --  106.06 -77.00 -60.00   50
 10  ω     34.00  73.00   0.50    0.64    --  106.06 -61.00-150.00   78
 11  ω     37.00  71.00   0.50    0.64    --  106.06 -77.00   0.00   68
 12  ω     41.00  71.00   0.50    0.64    --  106.06 -61.00  60.00   60
 13  ω     33.00  63.00   0.50    0.64    --  106.06 -61.00  90.00   60
 14  ω     33.00  65.00   0.50    0.64    --  106.06 -61.00 150.00   64
 15  ω     34.00 107.00   0.50    0.64    --  106.06 -77.00  60.00  146
 16  ω    -25.00   0.00   0.50    0.16    --   45.87 -18.00 -96.00   50
 17  ω     36.00  99.00   0.50    0.64    --  106.06 -94.00   0.00  126
 18  ω     59.00 117.00   0.50    0.64    --  106.06-133.00   3.36  116
 19  ω     49.00 112.00   0.50    0.64    --  106.06-125.00 -60.00  126
 20  ω     67.00 111.00   0.50    0.64    --  106.06-125.00 -90.00   88
 21  ω     39.00 103.00   0.50    0.64    --  106.06-125.00-120.00  128
 22  ω     34.00  99.00   0.50    0.64    --  106.06-125.00-180.00  130
 23  ω    103.00 147.00   0.50    0.64    --  106.06-173.00 -97.03   88
 24  ω     72.00  97.00   0.50    0.64    --  106.06 -94.00 -90.00   50
 25  ω     36.00 106.00   0.50    0.64    --  106.06 -94.00  60.00  140
 26  ω     28.00  86.00   0.50    0.16    --   45.87-125.00 -30.00  116
 27  ω     63.00  88.00   0.50    0.16    --   45.87-125.00-180.00   50
 28  ω     36.00  71.00   0.50    0.16    --   45.87-125.00 120.00   70
 29  ω    -61.00 -14.00   0.50    0.16    --  -45.87  57.00-180.00   94
 30  ω     -2.00  24.00   0.50    0.16    --  -45.87  57.00-180.00   52
 31  ω    -20.00  29.00   0.50    0.16    --  -45.87  19.00-150.00   98
 32  ω    -40.00  28.00   0.50    0.16    --  -45.87  37.00 -60.00  136
 33  ω    -19.00  25.00   0.50    0.16    --  -45.87  18.00  71.00   88
 34  ω   -107.00 -80.00   0.50    0.64    -- -102.00 108.00  53.22   54
 35  ω   -108.00 -83.00   0.50    0.64    -- -102.00 109.00  77.69   50
 36  ω    -65.00 -34.00   0.50    0.64    -- -102.00 125.00 120.00   62
 37  ω    -54.00 -29.00   0.50    0.64    -- -102.00 108.00  53.22   50
 38  ω    -75.00 -35.00   0.50    0.64    -- -102.00 125.00   0.00   80
 39  ω   -111.00 -85.00   0.50    0.64    -- -102.00 125.00   0.00   52
 40  ω   -122.00 -31.00   0.50    0.64    -- -102.00 139.00 -97.03  182
 41  ω   -118.00 -43.00   0.50    0.16    --  -45.87 -18.00 -96.00  150
 42  ω   -168.00 -96.00   0.50    0.64    -- -102.00 -18.00 -96.00  144
 43  ω   -165.00 -86.00   0.50    0.64    -- -102.00 -15.00-180.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16900
_reflns_number_total             18529
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         18529
_refine_ls_number_restraints     452
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.015
_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)+(0.0721P)²+4.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 Co3-O7 \\sim Co3-O7A
 with sigma of 0.02
 O7-C66 \\sim O7A-C66A
 with sigma of 0.02
 O8-C72 \\sim O8A-C72A
 with sigma of 0.02
 C1X-C65 \\sim C1Y-C65A
 with sigma of 0.02
 C1X-C69 \\sim C1Y-C69A
 with sigma of 0.02
 C1X-C73 \\sim C1Y-C73A
 with sigma of 0.02
 C65-C66 \\sim C65A-C66A
 with sigma of 0.02
 C66-C67 \\sim C66A-C67A
 with sigma of 0.02
 C67-C68 \\sim C67A-C68A
 with sigma of 0.02
 C68-C69 \\sim C68A-C69A
 with sigma of 0.02
 C69-C70 \\sim C69A-C70A
 with sigma of 0.02
 C70-C71 \\sim C70A-C71A
 with sigma of 0.02
 C71-C72 \\sim C71A-C72A
 with sigma of 0.02
 C72-C73 \\sim C72A-C73A
 with sigma of 0.02
 Co3-C65 \\sim Co3-C65A
 with sigma of 0.04
 Co3-C66 \\sim Co3-C66A
 with sigma of 0.04
 O7-C65 \\sim O7A-C65A
 with sigma of 0.04
 O7-C67 \\sim O7A-C67A
 with sigma of 0.04
 O8-C71 \\sim O8A-C71A
 with sigma of 0.04
 O8-C73 \\sim O8A-C73A
 with sigma of 0.04
 N29-C65 \\sim N29-C65A
 with sigma of 0.04
 C1X-C66 \\sim C1Y-C66A
 with sigma of 0.04
 C1X-C68 \\sim C1Y-C68A
 with sigma of 0.04
 C1X-C70 \\sim C1Y-C70A
 with sigma of 0.04
 C1X-C72 \\sim C1Y-C72A
 with sigma of 0.04
 C65-C67 \\sim C65A-C67A
 with sigma of 0.04
 C65-C69 \\sim C65A-C69A
 with sigma of 0.04
 C65-C73 \\sim C65A-C73A
 with sigma of 0.04
 C66-C68 \\sim C66A-C68A
 with sigma of 0.04
 C67-C69 \\sim C67A-C69A
 with sigma of 0.04
 C68-C70 \\sim C68A-C70A
 with sigma of 0.04
 C69-C71 \\sim C69A-C71A
 with sigma of 0.04
 C69-C73 \\sim C69A-C73A
 with sigma of 0.04
 C70-C72 \\sim C70A-C72A
 with sigma of 0.04
 C71-C73 \\sim C71A-C73A
 with sigma of 0.04
 Co3-O5 \\sim Co3-O5A
 with sigma of 0.02
 O5-C55 \\sim O5A-C55A
 with sigma of 0.02
 O6-C61 \\sim O6A-C61A
 with sigma of 0.02
 N24-C54 \\sim N24-C54A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C54-C63 \\sim C54A-C63A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 Co3-C55 \\sim Co3-C55A
 with sigma of 0.04
 O5-C54 \\sim O5A-C54A
 with sigma of 0.04
 O5-C56 \\sim O5A-C56A
 with sigma of 0.04
 O6-C60 \\sim O6A-C60A
 with sigma of 0.04
 O6-C62 \\sim O6A-C62A
 with sigma of 0.04
 N24-C55 \\sim N24-C55A
 with sigma of 0.04
 N24-C63 \\sim N24-C63A
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.04
 C54-C58 \\sim C54A-C58A
 with sigma of 0.04
 C54-C62 \\sim C54A-C62A
 with sigma of 0.04
 C55-C57 \\sim C55A-C57A
 with sigma of 0.04
 C55-C63 \\sim C55A-C63A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C57-C63 \\sim C57A-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O7, C69, C73, O8, C71, C68, C1X, C70, C65, C72, C66, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N30A, C70A, C66A, O7A, C72A, O8A, C69A, C1Y, C71A, C65A, C73A, C67A, C68A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6A, C55A, O5A, C56A, C57A, C63A, C58A, C54A, C59A, C60A, C61A, C62A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C60, C58, O6, C62, C54, C59, C55, C61, C56, C57, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O5(0.5) O6(0.5) H6(0.5) O7(0.5) O8(0.5) H8(0.5) C1X(0.5) C54(0.5)
 C55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5) C58(0.5) C59(0.5) H59(0.5)
 C60(0.5) H60(0.5) C61(0.5) C62(0.5) H62(0.5) C63(0.5) C65(0.5) C66(0.5)
 C67(0.5) H67(0.5) C68(0.5) H68(0.5) C69(0.5) C70(0.5) H70(0.5) C71(0.5)
 H71(0.5) C72(0.5) C73(0.5) H73(0.5) O7A(0.5) O8A(0.5) H8A(0.5) C1Y(0.5)
 C65A(0.5) C67A(0.5) H67A(0.5) C68A(0.5) H68A(0.5) C69A(0.5) C70A(0.5)
 H70A(0.5) C71A(0.5) H71A(0.5) C72A(0.5) C73A(0.5) H73A(0.5) C66A(0.5) O6A(0.5)
 H6A(0.5) C55A(0.5) C56A(0.5) H56A(0.5) C57A(0.5) H57A(0.5) C58A(0.5) C59A(0.5)
 H59A(0.5) C60A(0.5) H60A(0.5) C61A(0.5) C62A(0.5) H62A(0.5) C63A(0.5) O5A(0.5)
 C54A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8B), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
  C56(H56), C57(H57), C59(H59), C60(H60), C62(H62), C67(H67), C68(H68),
 C70(H70), C71(H71), C73(H73), C67A(H67A), C68A(H68A), C70A(H70A), C71A(H71A),
 C73A(H73A), C56A(H56A), C57A(H57A), C59A(H59A), C60A(H60A), C62A(H62A)
5.b Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O4(H4A), O6(H6), O8(H8), O8A(H8A), O6A(H6A)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.59953(3) 0.62822(2) 0.17327(2) 0.01944(9) Uani 1 1 d . . . . .
N1 N 0.58455(17) 0.67112(14) 0.23772(7) 0.0240(4) Uani 1 1 d . . . . .
N2 N 0.50961(17) 0.75315(13) 0.15568(7) 0.0213(4) Uani 1 1 d . . . . .
N3 N 0.57705(18) 0.62642(13) 0.10384(7) 0.0223(4) Uani 1 1 d . . . . .
N4 N 0.46509(18) 0.55152(14) 0.19938(7) 0.0233(4) Uani 1 1 d . . . . .
N5 N 0.70248(17) 0.50417(13) 0.19147(6) 0.0201(4) Uani 1 1 d . . . . .
N6 N 0.77536(18) 0.65327(14) 0.15273(7) 0.0236(4) Uani 1 1 d . . . . .
C1 C 0.6202(2) 0.62025(18) 0.28051(9) 0.0284(5) Uani 1 1 d . . . . .
H1 H 0.653115 0.554677 0.282830 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6113(2) 0.65900(19) 0.32147(10) 0.0344(6) Uani 1 1 d . . . . .
H2 H 0.637542 0.620640 0.351277 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5639(3) 0.7540(2) 0.31852(11) 0.0381(6) Uani 1 1 d . . . . .
H3 H 0.558862 0.782372 0.345985 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5234(2) 0.80789(18) 0.27470(10) 0.0327(5) Uani 1 1 d . . . . .
H4 H 0.489264 0.873436 0.271846 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5338(2) 0.76417(16) 0.23537(9) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.4917(2) 0.81266(16) 0.18726(9) 0.0232(4) Uani 1 1 d . . . . .
C7 C 0.4403(2) 0.90756(17) 0.17293(9) 0.0283(5) Uani 1 1 d . . . . .
H7 H 0.426668 0.949389 0.195116 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4092(2) 0.93992(17) 0.12551(10) 0.0305(5) Uani 1 1 d . . . . .
H8B H 0.375179 1.004844 0.114932 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4270(2) 0.87890(17) 0.09331(9) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.404722 0.901074 0.060924 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4781(2) 0.78448(16) 0.10958(8) 0.0235(4) Uani 1 1 d . . . . .
C11 C 0.5097(2) 0.70903(16) 0.08099(8) 0.0250(5) Uani 1 1 d . . . . .
C12 C 0.4749(3) 0.71942(19) 0.03479(9) 0.0342(6) Uani 1 1 d . . . . .
H12 H 0.426712 0.777636 0.019577 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5119(3) 0.6431(2) 0.01125(9) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.489538 0.648344 -0.020455 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5814(3) 0.55956(19) 0.03427(9) 0.0328(5) Uani 1 1 d . . . . .
H14 H 0.607760 0.506641 0.018605 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6125(2) 0.55365(17) 0.08057(9) 0.0274(5) Uani 1 1 d . . . . .
H15 H 0.660715 0.495931 0.096297 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3424(2) 0.58228(18) 0.20087(9) 0.0285(5) Uani 1 1 d . . . . .
H16 H 0.306398 0.647106 0.190968 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2667(2) 0.5227(2) 0.21635(9) 0.0323(6) Uani 1 1 d . . . . .
H17 H 0.179865 0.546669 0.217730 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3181(2) 0.4280(2) 0.22980(9) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.267425 0.385912 0.239811 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4452(2) 0.39547(17) 0.22844(8) 0.0260(5) Uani 1 1 d . . . . .
H19 H 0.482924 0.330763 0.237739 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5157(2) 0.45892(15) 0.21331(7) 0.0205(4) Uani 1 1 d . . . . .
C21 C 0.6513(2) 0.43245(15) 0.21076(7) 0.0199(4) Uani 1 1 d . . . . .
C22 C 0.7232(2) 0.34394(16) 0.22716(8) 0.0251(5) Uani 1 1 d . . . . .
H22 H 0.686839 0.293593 0.240456 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8497(2) 0.33031(17) 0.22376(9) 0.0279(5) Uani 1 1 d . . . . .
H23 H 0.900556 0.270353 0.235276 0.033 Uiso 1 1 calc R U . . .
C24 C 0.9017(2) 0.40390(17) 0.20364(9) 0.0271(5) Uani 1 1 d . . . . .
H24 H 0.988200 0.394859 0.201002 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8256(2) 0.49132(16) 0.18732(8) 0.0221(4) Uani 1 1 d . . . . .
C26 C 0.8678(2) 0.57597(16) 0.16437(8) 0.0230(4) Uani 1 1 d . . . . .
C27 C 0.9905(2) 0.57750(18) 0.15513(9) 0.0282(5) Uani 1 1 d . . . . .
H27 H 1.053658 0.522227 0.163413 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0193(2) 0.6606(2) 0.13374(10) 0.0329(6) Uani 1 1 d . . . . .
H28 H 1.102669 0.663294 0.127477 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9259(3) 0.73990(19) 0.12144(9) 0.0317(5) Uani 1 1 d . . . . .
H29 H 0.943901 0.797693 0.106521 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8052(2) 0.73316(17) 0.13140(9) 0.0278(5) Uani 1 1 d . . . . .
H30 H 0.740992 0.787464 0.122732 0.033 Uiso 1 1 calc R U . . .
Co2 Co 0.58155(3) 0.14132(2) 0.16562(2) 0.01706(8) Uani 1 1 d . . . . .
O1 O 0.42696(14) 0.11260(11) 0.18381(6) 0.0221(3) Uani 1 1 d . . . . .
O2 O 0.22826(16) 0.57748(12) 0.04296(7) 0.0311(4) Uani 1 1 d . . . . .
H2A H 0.167770 0.611849 0.028740 0.047 Uiso 1 1 calc R U . . .
O3 O 0.58117(14) 0.15745(11) 0.23124(6) 0.0218(3) Uani 1 1 d . . . . .
O4 O 0.9382(2) -0.32165(12) 0.24581(6) 0.0376(5) Uani 1 1 d . . . . .
H4A H 0.952026 -0.370645 0.267088 0.056 Uiso 1 1 calc R U . . .
N7 N 0.71048(16) 0.20004(13) 0.14318(7) 0.0196(4) Uani 1 1 d . . . . .
N8 N 0.83194(17) 0.18412(14) 0.14076(7) 0.0248(4) Uani 1 1 d . . . . .
N9 N 0.86039(18) 0.26266(14) 0.11823(8) 0.0275(4) Uani 1 1 d . . . . .
N10 N 0.75800(17) 0.33100(13) 0.10569(7) 0.0231(4) Uani 1 1 d . . . . .
N11 N 0.54212(16) 0.32717(12) 0.11814(7) 0.0191(4) Uani 1 1 d . . . . .
N12 N 0.48816(16) 0.26203(13) 0.13959(6) 0.0184(3) Uani 1 1 d . . . . .
N13 N 0.60511(17) 0.09434(13) 0.10663(7) 0.0217(4) Uani 1 1 d . . . . .
N14 N 0.5789(2) 0.11946(15) 0.06026(7) 0.0292(4) Uani 1 1 d . . . . .
N15 N 0.6329(2) 0.04779(15) 0.03815(8) 0.0333(5) Uani 1 1 d . . . . .
N16 N 0.6956(2) -0.02565(15) 0.06960(7) 0.0303(5) Uani 1 1 d . . . . .
N17 N 0.71755(18) -0.03966(13) 0.15611(7) 0.0214(4) Uani 1 1 d . . . . .
N18 N 0.67709(16) 0.01868(12) 0.18645(6) 0.0183(3) Uani 1 1 d . . . . .
C31 C 0.6675(2) 0.28992(15) 0.12168(8) 0.0193(4) Uani 1 1 d . . . . .
C32 C 0.36685(19) 0.26801(15) 0.14000(8) 0.0186(4) Uani 1 1 d . . . . .
C33 C 0.3413(2) 0.18152(15) 0.16425(8) 0.0209(4) Uani 1 1 d . . . . .
C34 C 0.2222(2) 0.16966(17) 0.16546(9) 0.0265(5) Uani 1 1 d . . . . .
H34 H 0.201885 0.114302 0.183456 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1372(2) 0.23860(18) 0.14051(9) 0.0281(5) Uani 1 1 d . . . . .
H35 H 0.058775 0.228862 0.140380 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1608(2) 0.32465(17) 0.11463(8) 0.0236(4) Uani 1 1 d . . . . .
C37 C 0.0727(2) 0.39171(18) 0.08702(9) 0.0283(5) Uani 1 1 d . . . . .
H37 H -0.003301 0.379040 0.085761 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0940(2) 0.47484(17) 0.06192(9) 0.0279(5) Uani 1 1 d . . . . .
H38 H 0.034873 0.518124 0.042435 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2041(2) 0.49546(16) 0.06528(8) 0.0243(5) Uani 1 1 d . . . . .
C40 C 0.2947(2) 0.43021(16) 0.09170(8) 0.0220(4) Uani 1 1 d . . . . .
H40 H 0.368932 0.444830 0.093585 0.026 Uiso 1 1 calc R U . . .
C41 C 0.27593(19) 0.34362(15) 0.11530(8) 0.0199(4) Uani 1 1 d . . . . .
C42 C 0.6758(2) 0.00625(16) 0.11120(8) 0.0220(4) Uani 1 1 d . . . . .
C43 C 0.6975(2) -0.00021(15) 0.23419(8) 0.0184(4) Uani 1 1 d . . . . .
C44 C 0.6423(2) 0.08034(15) 0.25651(8) 0.0206(4) Uani 1 1 d . . . . .
C45 C 0.6557(2) 0.07469(16) 0.30637(8) 0.0249(5) Uani 1 1 d . . . . .
H45 H 0.621211 0.127633 0.321777 0.030 Uiso 1 1 calc R U . . .
C46 C 0.7186(2) -0.00750(17) 0.33199(8) 0.0275(5) Uani 1 1 d . . . . .
H46 H 0.726235 -0.010364 0.365443 0.033 Uiso 1 1 calc R U . . .
C47 C 0.7735(2) -0.08952(16) 0.31100(8) 0.0250(5) Uani 1 1 d . . . . .
C48 C 0.8378(3) -0.17256(17) 0.33845(9) 0.0311(5) Uani 1 1 d . . . . .
H48 H 0.842708 -0.175068 0.372129 0.037 Uiso 1 1 calc R U . . .
C49 C 0.8940(3) -0.25052(18) 0.31782(9) 0.0329(6) Uani 1 1 d . . . . .
H49 H 0.937936 -0.305978 0.337003 0.039 Uiso 1 1 calc R U . . .
C50 C 0.8859(2) -0.24767(17) 0.26812(9) 0.0274(5) Uani 1 1 d . . . . .
C51 C 0.8224(2) -0.16696(16) 0.24002(8) 0.0230(4) Uani 1 1 d . . . . .
H51 H 0.817392 -0.165785 0.206504 0.028 Uiso 1 1 calc R U . . .
C52 C 0.7654(2) -0.08694(15) 0.26062(8) 0.0205(4) Uani 1 1 d . . . . .
Co3 Co 0.85623(3) 0.34441(3) 0.41495(2) 0.02052(9) Uani 1 1 d D . . . .
O5 O 0.993(2) 0.3172(10) 0.4508(12) 0.025(2) Uani 0.5 1 d D . P A 1
O6 O 1.0300(14) -0.1338(10) 0.3986(5) 0.040(2) Uani 0.5 1 d D . P A 1
H6 H 1.069736 -0.190066 0.404965 0.060 Uiso 0.5 1 calc R U P A 1
O7 O 0.7504(18) 0.3216(8) 0.4743(5) 0.021(2) Uani 0.5 1 d D . P A 1
O8 O 0.6425(6) 0.8222(5) 0.4385(2) 0.0351(13) Uani 0.5 1 d D . P A 1
H8 H 0.601476 0.867199 0.452266 0.053 Uiso 0.5 1 calc R U P A 1
N19 N 0.73009(17) 0.34947(13) 0.37855(6) 0.0210(4) Uani 1 1 d . . . . .
N20 N 0.63501(18) 0.41022(13) 0.35695(7) 0.0222(4) Uani 1 1 d . . . . .
N21 N 0.58487(18) 0.36169(14) 0.33674(7) 0.0245(4) Uani 1 1 d . . . . .
N22 N 0.64645(18) 0.26953(14) 0.34434(7) 0.0250(4) Uani 1 1 d . . . . .
N23 N 0.82898(18) 0.18771(14) 0.38703(7) 0.0253(4) Uani 1 1 d . . . . .
N24 N 0.89608(17) 0.21750(13) 0.40930(7) 0.0232(4) Uani 1 1 d D . . . .
N25 N 0.94869(17) 0.38872(13) 0.35697(7) 0.0197(4) Uani 1 1 d . . . . .
N26 N 1.02237(17) 0.36015(13) 0.31763(7) 0.0215(4) Uani 1 1 d . . . . .
N27 N 1.04525(18) 0.43491(13) 0.28813(7) 0.0237(4) Uani 1 1 d . . . . .
N28 N 0.98661(17) 0.51277(13) 0.30783(7) 0.0225(4) Uani 1 1 d . . . . .
N29 N 0.85179(17) 0.53222(14) 0.38484(7) 0.0228(4) Uani 1 1 d D . . . .
C1X C 0.6722(16) 0.5724(7) 0.4772(5) 0.0191(19) Uani 0.5 1 d D . P A 1
C53 C 0.7359(2) 0.26510(16) 0.36984(8) 0.0212(4) Uani 1 1 d . . . . .
C54 C 0.9943(19) 0.1697(9) 0.4352(9) 0.019(2) Uani 0.5 1 d D . P A 1
C55 C 1.041(2) 0.2273(10) 0.4565(11) 0.021(2) Uani 0.5 1 d D . P A 1
C56 C 1.1397(18) 0.1849(8) 0.4859(8) 0.024(2) Uani 0.5 1 d D . P A 1
H56 H 1.170888 0.222138 0.501065 0.029 Uiso 0.5 1 calc R U P A 1
C57 C 1.1883(17) 0.0918(9) 0.4921(7) 0.027(3) Uani 0.5 1 d D . P A 1
H57 H 1.252789 0.064472 0.512255 0.033 Uiso 0.5 1 calc R U P A 1
C58 C 1.1474(16) 0.0321(8) 0.4697(6) 0.023(2) Uani 0.5 1 d D . P A 1
C59 C 1.2019(18) -0.0638(8) 0.4755(8) 0.028(2) Uani 0.5 1 d D . P A 1
H59 H 1.267375 -0.090397 0.495253 0.033 Uiso 0.5 1 calc R U P A 1
C60 C 1.1635(16) -0.1210(9) 0.4532(6) 0.030(3) Uani 0.5 1 d D . P A 1
H60 H 1.199008 -0.186554 0.459129 0.036 Uiso 0.5 1 calc R U P A 1
C61 C 1.0720(19) -0.0820(10) 0.4220(7) 0.034(3) Uani 0.5 1 d D . P A 1
C62 C 1.0140(16) 0.0128(9) 0.4157(6) 0.023(2) Uani 0.5 1 d D . P A 1
H62 H 0.948676 0.038226 0.395765 0.027 Uiso 0.5 1 calc R U P A 1
C63 C 1.052(2) 0.0706(9) 0.4386(9) 0.022(2) Uani 0.5 1 d D . P A 1
C64 C 0.92762(19) 0.48149(15) 0.35008(8) 0.0200(4) Uani 1 1 d . . . . .
C65 C 0.733(2) 0.4836(7) 0.4627(6) 0.018(2) Uani 0.5 1 d D . P A 1
C66 C 0.7049(17) 0.3997(8) 0.4901(5) 0.016(2) Uani 0.5 1 d D . P A 1
C67 C 0.6247(12) 0.4018(7) 0.5355(4) 0.0214(19) Uani 0.5 1 d D . P A 1
H67 H 0.606510 0.346401 0.554552 0.026 Uiso 0.5 1 calc R U P A 1
C68 C 0.5757(12) 0.4857(6) 0.5505(4) 0.0221(19) Uani 0.5 1 d D . P A 1
H68 H 0.527395 0.486682 0.581538 0.027 Uiso 0.5 1 calc R U P A 1
C69 C 0.5930(11) 0.5715(6) 0.5221(4) 0.0189(18) Uani 0.5 1 d D . P A 1
C70 C 0.5291(9) 0.6571(6) 0.5367(3) 0.0229(17) Uani 0.5 1 d D . P A 1
H70 H 0.475193 0.656806 0.566502 0.027 Uiso 0.5 1 calc R U P A 1
C71 C 0.5421(10) 0.7404(7) 0.5093(4) 0.0239(19) Uani 0.5 1 d D . P A 1
H71 H 0.497319 0.797437 0.519677 0.029 Uiso 0.5 1 calc R U P A 1
C72 C 0.6216(11) 0.7404(7) 0.4663(3) 0.029(2) Uani 0.5 1 d D . P A 1
C73 C 0.6895(12) 0.6572(7) 0.4505(4) 0.021(2) Uani 0.5 1 d D . P A 1
H73 H 0.747066 0.658708 0.421791 0.025 Uiso 0.5 1 calc R U P A 1
N30A N 0.81073(17) 0.47254(14) 0.41936(7) 0.0223(4) Uani 1 1 d . . . . .
O7A O 0.7545(18) 0.3396(9) 0.4763(5) 0.022(2) Uani 0.5 1 d D . P A 2
O8A O 0.6307(6) 0.8428(4) 0.4187(2) 0.0325(13) Uani 0.5 1 d D . P A 2
H8A H 0.577356 0.889160 0.427474 0.049 Uiso 0.5 1 calc R U P A 2
C1Y C 0.6767(15) 0.5953(6) 0.4692(5) 0.0155(18) Uani 0.5 1 d D . P A 2
C65A C 0.730(2) 0.5036(7) 0.4570(7) 0.020(2) Uani 0.5 1 d D . P A 2
C67A C 0.6323(11) 0.4286(7) 0.5349(4) 0.0195(18) Uani 0.5 1 d D . P A 2
H67A H 0.617717 0.374660 0.556890 0.023 Uiso 0.5 1 calc R U P A 2
C68A C 0.5817(12) 0.5160(7) 0.5459(4) 0.0226(19) Uani 0.5 1 d D . P A 2
H68A H 0.530201 0.521499 0.576056 0.027 Uiso 0.5 1 calc R U P A 2
C69A C 0.6016(12) 0.5990(6) 0.5148(4) 0.0203(19) Uani 0.5 1 d D . P A 2
C70A C 0.5423(9) 0.6867(6) 0.5279(4) 0.0235(19) Uani 0.5 1 d D . P A 2
H70A H 0.495259 0.689181 0.559148 0.028 Uiso 0.5 1 calc R U P A 2
C71A C 0.5503(11) 0.7681(6) 0.4972(4) 0.0239(18) Uani 0.5 1 d D . P A 2
H71A H 0.507213 0.826602 0.506240 0.029 Uiso 0.5 1 calc R U P A 2
C72A C 0.6224(9) 0.7636(6) 0.4525(3) 0.0181(16) Uani 0.5 1 d D . P A 2
C73A C 0.6865(12) 0.6786(6) 0.4381(3) 0.0156(18) Uani 0.5 1 d D . P A 2
H73A H 0.736342 0.677616 0.407325 0.019 Uiso 0.5 1 calc R U P A 2
C66A C 0.709(2) 0.4212(9) 0.4885(6) 0.022(2) Uani 0.5 1 d D . P A 2
O6A O 1.0325(16) -0.1389(10) 0.3831(5) 0.046(3) Uani 0.5 1 d D . P A 2
H6A H 1.076781 -0.194121 0.386306 0.070 Uiso 0.5 1 calc R U P A 2
C55A C 1.041(2) 0.2110(10) 0.4547(12) 0.024(3) Uani 0.5 1 d D . P A 2
C56A C 1.1370(17) 0.1631(8) 0.4848(8) 0.027(3) Uani 0.5 1 d D . P A 2
H56A H 1.168091 0.196847 0.502098 0.033 Uiso 0.5 1 calc R U P A 2
C57A C 1.1834(14) 0.0699(8) 0.4887(6) 0.023(2) Uani 0.5 1 d D . P A 2
H57A H 1.245720 0.039439 0.509661 0.028 Uiso 0.5 1 calc R U P A 2
C58A C 1.1432(14) 0.0145(8) 0.4630(6) 0.023(2) Uani 0.5 1 d D . P A 2
C59A C 1.1928(16) -0.0819(8) 0.4688(7) 0.027(3) Uani 0.5 1 d D . P A 2
H59A H 1.251575 -0.111583 0.491373 0.032 Uiso 0.5 1 calc R U P A 2
C60A C 1.1587(14) -0.1347(8) 0.4427(5) 0.027(2) Uani 0.5 1 d D . P A 2
H60A H 1.195812 -0.199903 0.446029 0.032 Uiso 0.5 1 calc R U P A 2
C61A C 1.0682(16) -0.0912(8) 0.4110(7) 0.028(3) Uani 0.5 1 d D . P A 2
C62A C 1.0151(17) 0.0042(9) 0.4046(6) 0.027(3) Uani 0.5 1 d D . P A 2
H62A H 0.956595 0.032618 0.381865 0.032 Uiso 0.5 1 calc R U P A 2
C63A C 1.048(2) 0.0586(9) 0.4317(9) 0.022(2) Uani 0.5 1 d D . P A 2
O5A O 0.994(2) 0.3006(10) 0.4514(11) 0.022(2) Uani 0.5 1 d D . P A 2
C54A C 0.999(2) 0.1578(10) 0.4286(10) 0.022(3) Uani 0.5 1 d D . 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
Co1 N1 2.022(2) . ?
Co1 N2 1.8819(19) . ?
Co1 N3 2.0198(19) . ?
Co1 N4 2.128(2) . ?
Co1 N5 1.9243(19) . ?
Co1 N6 2.112(2) . ?
N1 C1 1.337(3) . ?
N1 C5 1.356(3) . ?
N2 C6 1.354(3) . ?
N2 C10 1.351(3) . ?
N3 C11 1.356(3) . ?
N3 C15 1.336(3) . ?
N4 C16 1.340(3) . ?
N4 C20 1.354(3) . ?
N5 C21 1.350(3) . ?
N5 C25 1.351(3) . ?
N6 C26 1.355(3) . ?
N6 C30 1.341(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 C6 1.478(3) . ?
C6 C7 1.387(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(4) . ?
C8 H8B 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 C11 1.470(3) . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 C21 1.477(3) . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(3) . ?
C25 C26 1.480(3) . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?
Co2 O1 1.8994(16) . ?
Co2 O3 1.9133(16) . ?
Co2 N7 1.8857(19) . ?
Co2 N12 1.8943(18) . ?
Co2 N13 1.8951(19) . ?
Co2 N18 1.8906(18) . ?
O1 C33 1.303(3) . ?
O2 H2A 0.8400 . ?
O2 C39 1.349(3) . ?
O3 C44 1.303(3) . ?
O4 H4A 0.8400 . ?
O4 C50 1.345(3) . ?
N7 N8 1.331(3) . ?
N7 C31 1.351(3) . ?
N8 N9 1.324(3) . ?
N9 N10 1.361(3) . ?
N10 C31 1.323(3) . ?
N11 N12 1.298(3) . ?
N11 C31 1.392(3) . ?
N12 C32 1.361(3) . ?
N13 N14 1.336(3) . ?
N13 C42 1.341(3) . ?
N14 N15 1.316(3) . ?
N15 N16 1.365(3) . ?
N16 C42 1.323(3) . ?
N17 N18 1.299(3) . ?
N17 C42 1.392(3) . ?
N18 C43 1.356(3) . ?
C32 C33 1.427(3) . ?
C32 C41 1.446(3) . ?
C33 C34 1.418(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.425(3) . ?
C36 C37 1.409(3) . ?
C36 C41 1.430(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.404(3) . ?
C39 C40 1.398(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(3) . ?
C43 C44 1.431(3) . ?
C43 C52 1.438(3) . ?
C44 C45 1.418(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.364(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.429(3) . ?
C47 C48 1.400(3) . ?
C47 C52 1.427(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.407(3) . ?
C50 C51 1.383(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.401(3) . ?
Co3 O5 1.899(10) . ?
Co3 O7 1.912(9) . ?
Co3 N19 1.8828(19) . ?
Co3 N24 1.886(2) . ?
Co3 N25 1.8863(19) . ?
Co3 N30A 1.892(2) . ?
Co3 O7A 1.906(9) . ?
Co3 O5A 1.905(9) . ?
O5 C55 1.302(10) . ?
O6 H6 0.8400 . ?
O6 C61 1.357(10) . ?
O7 C66 1.293(9) . ?
O8 H8 0.8400 . ?
O8 C72 1.374(8) . ?
N19 N20 1.343(3) . ?
N19 C53 1.339(3) . ?
N20 N21 1.318(3) . ?
N21 N22 1.362(3) . ?
N22 C53 1.325(3) . ?
N23 N24 1.295(3) . ?
N23 C53 1.398(3) . ?
N24 C54 1.378(9) . ?
N24 C54A 1.371(9) . ?
N25 N26 1.341(2) . ?
N25 C64 1.336(3) . ?
N26 N27 1.315(3) . ?
N27 N28 1.364(3) . ?
N28 C64 1.323(3) . ?
N29 C64 1.398(3) . ?
N29 N30A 1.298(3) . ?
C1X C65 1.439(9) . ?
C1X C69 1.421(9) . ?
C1X C73 1.391(9) . ?
C54 C55 1.423(10) . ?
C54 C63 1.448(9) . ?
C55 C56 1.429(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.348(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.426(10) . ?
C58 C59 1.395(10) . ?
C58 C63 1.428(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.396(11) . ?
C61 C62 1.386(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(10) . ?
C65 C66 1.430(10) . ?
C65 N30A 1.388(10) . ?
C66 C67 1.438(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.363(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.419(9) . ?
C69 C70 1.405(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.363(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(10) . ?
C72 C73 1.399(9) . ?
C73 H73 0.9500 . ?
N30A C65A 1.351(11) . ?
O7A C66A 1.296(9) . ?
O8A H8A 0.8400 . ?
O8A C72A 1.375(8) . ?
C1Y C65A 1.442(9) . ?
C1Y C69A 1.418(9) . ?
C1Y C73A 1.393(8) . ?
C65A C66A 1.422(10) . ?
C67A H67A 0.9500 . ?
C67A C68A 1.369(9) . ?
C67A C66A 1.447(9) . ?
C68A H68A 0.9500 . ?
C68A C69A 1.421(9) . ?
C69A C70A 1.406(9) . ?
C70A H70A 0.9500 . ?
C70A C71A 1.360(9) . ?
C71A H71A 0.9500 . ?
C71A C72A 1.383(9) . ?
C72A C73A 1.397(9) . ?
C73A H73A 0.9500 . ?
O6A H6A 0.8400 . ?
O6A C61A 1.358(10) . ?
C55A C56A 1.425(10) . ?
C55A O5A 1.301(10) . ?
C55A C54A 1.429(10) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.348(10) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.432(10) . ?
C58A C59A 1.394(10) . ?
C58A C63A 1.436(9) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.370(10) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.401(10) . ?
C61A C62A 1.384(10) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.399(10) . ?
C63A C54A 1.438(10) . ?

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
N1 Co1 N4 93.52(8) . . ?
N1 Co1 N6 90.88(8) . . ?
N2 Co1 N1 80.76(8) . . ?
N2 Co1 N3 80.93(8) . . ?
N2 Co1 N4 105.35(8) . . ?
N2 Co1 N5 175.44(8) . . ?
N2 Co1 N6 96.06(8) . . ?
N3 Co1 N1 161.53(8) . . ?
N3 Co1 N4 88.96(7) . . ?
N3 Co1 N6 93.47(8) . . ?
N5 Co1 N1 97.62(8) . . ?
N5 Co1 N3 100.82(8) . . ?
N5 Co1 N4 78.96(8) . . ?
N5 Co1 N6 79.67(8) . . ?
N6 Co1 N4 158.57(8) . . ?
C1 N1 Co1 128.33(17) . . ?
C1 N1 C5 118.0(2) . . ?
C5 N1 Co1 113.62(16) . . ?
C6 N2 Co1 119.15(16) . . ?
C10 N2 Co1 119.26(16) . . ?
C10 N2 C6 121.0(2) . . ?
C11 N3 Co1 113.27(15) . . ?
C15 N3 Co1 127.83(16) . . ?
C15 N3 C11 118.7(2) . . ?
C16 N4 Co1 128.64(17) . . ?
C16 N4 C20 118.6(2) . . ?
C20 N4 Co1 112.68(15) . . ?
C21 N5 Co1 120.12(15) . . ?
C21 N5 C25 120.8(2) . . ?
C25 N5 Co1 118.95(15) . . ?
C26 N6 Co1 112.72(15) . . ?
C30 N6 Co1 129.18(17) . . ?
C30 N6 C26 118.1(2) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(2) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 113.5(2) . . ?
C4 C5 C6 124.2(2) . . ?
N2 C6 C5 112.2(2) . . ?
N2 C6 C7 120.5(2) . . ?
C7 C6 C5 127.2(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8B 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8B 119.5 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.3(2) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.7(2) . . ?
N2 C10 C11 112.11(19) . . ?
C9 C10 C11 127.1(2) . . ?
N3 C11 C10 113.9(2) . . ?
N3 C11 C12 121.9(2) . . ?
C12 C11 C10 124.1(2) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(2) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.2(2) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N4 C16 H16 119.0 . . ?
N4 C16 C17 122.1(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(2) . . ?
C20 C19 H19 120.6 . . ?
N4 C20 C19 122.2(2) . . ?
N4 C20 C21 114.3(2) . . ?
C19 C20 C21 123.5(2) . . ?
N5 C21 C20 113.80(19) . . ?
N5 C21 C22 121.0(2) . . ?
C22 C21 C20 125.2(2) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.6(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(2) . . ?
C25 C24 H24 120.5 . . ?
N5 C25 C24 120.3(2) . . ?
N5 C25 C26 114.4(2) . . ?
C24 C25 C26 125.3(2) . . ?
N6 C26 C25 114.0(2) . . ?
N6 C26 C27 122.2(2) . . ?
C27 C26 C25 123.8(2) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.5(2) . . ?
C30 C29 H29 120.8 . . ?
N6 C30 C29 122.8(2) . . ?
N6 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
O1 Co2 O3 89.94(7) . . ?
N7 Co2 O1 165.80(7) . . ?
N7 Co2 O3 90.76(7) . . ?
N7 Co2 N12 80.92(8) . . ?
N7 Co2 N13 91.75(8) . . ?
N7 Co2 N18 98.58(8) . . ?
N12 Co2 O1 84.98(7) . . ?
N12 Co2 O3 99.63(7) . . ?
N12 Co2 N13 94.87(8) . . ?
N13 Co2 O1 91.12(8) . . ?
N13 Co2 O3 165.49(7) . . ?
N18 Co2 O1 95.61(7) . . ?
N18 Co2 O3 84.94(7) . . ?
N18 Co2 N12 175.39(8) . . ?
N18 Co2 N13 80.55(8) . . ?
C33 O1 Co2 109.64(14) . . ?
C39 O2 H2A 109.5 . . ?
C44 O3 Co2 110.06(13) . . ?
C50 O4 H4A 109.5 . . ?
N8 N7 Co2 142.05(15) . . ?
N8 N7 C31 106.72(18) . . ?
C31 N7 Co2 111.23(14) . . ?
N9 N8 N7 107.22(18) . . ?
N8 N9 N10 111.08(18) . . ?
C31 N10 N9 103.74(18) . . ?
N12 N11 C31 107.05(17) . . ?
N11 N12 Co2 120.59(14) . . ?
N11 N12 C32 125.09(18) . . ?
C32 N12 Co2 113.75(14) . . ?
N14 N13 Co2 141.88(16) . . ?
N14 N13 C42 106.50(18) . . ?
C42 N13 Co2 111.56(15) . . ?
N15 N14 N13 107.41(18) . . ?
N14 N15 N16 110.95(19) . . ?
C42 N16 N15 103.48(19) . . ?
N18 N17 C42 107.31(18) . . ?
N17 N18 Co2 120.65(14) . . ?
N17 N18 C43 125.22(18) . . ?
C43 N18 Co2 114.13(14) . . ?
N7 C31 N11 120.16(19) . . ?
N10 C31 N7 111.24(19) . . ?
N10 C31 N11 128.6(2) . . ?
N12 C32 C33 109.80(19) . . ?
N12 C32 C41 127.7(2) . . ?
C33 C32 C41 122.12(19) . . ?
O1 C33 C32 120.88(19) . . ?
O1 C33 C34 119.8(2) . . ?
C34 C33 C32 119.3(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 118.6 . . ?
C34 C35 C36 122.8(2) . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C41 120.5(2) . . ?
C37 C36 C35 120.8(2) . . ?
C37 C36 C41 118.7(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(2) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(2) . . ?
C39 C38 H38 120.3 . . ?
O2 C39 C38 122.2(2) . . ?
O2 C39 C40 117.1(2) . . ?
C40 C39 C38 120.8(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C32 115.8(2) . . ?
C40 C41 C32 124.8(2) . . ?
C40 C41 C36 119.4(2) . . ?
N13 C42 N17 119.9(2) . . ?
N16 C42 N13 111.7(2) . . ?
N16 C42 N17 128.5(2) . . ?
N18 C43 C44 110.52(18) . . ?
N18 C43 C52 127.10(19) . . ?
C44 C43 C52 122.37(19) . . ?
O3 C44 C43 120.33(19) . . ?
O3 C44 C45 120.8(2) . . ?
C45 C44 C43 118.8(2) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 118.4 . . ?
C45 C46 C47 123.2(2) . . ?
C47 C46 H46 118.4 . . ?
C48 C47 C46 121.6(2) . . ?
C48 C47 C52 118.7(2) . . ?
C52 C47 C46 119.7(2) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.5(2) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(2) . . ?
C50 C49 H49 120.2 . . ?
O4 C50 C49 122.5(2) . . ?
O4 C50 C51 117.1(2) . . ?
C51 C50 C49 120.4(2) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(2) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 C43 116.5(2) . . ?
C51 C52 C43 124.23(19) . . ?
C51 C52 C47 119.3(2) . . ?
O5 Co3 O7 91.0(14) . . ?
N19 Co3 O5 170.1(4) . . ?
N19 Co3 O7 89.5(7) . . ?
N19 Co3 N24 80.87(8) . . ?
N19 Co3 N25 90.32(8) . . ?
N19 Co3 N30A 96.89(8) . . ?
N19 Co3 O7A 94.3(7) . . ?
N19 Co3 O5A 162.9(4) . . ?
N24 Co3 O5 89.3(4) . . ?
N24 Co3 O7 90.8(3) . . ?
N24 Co3 N30A 177.75(8) . . ?
N24 Co3 O7A 99.4(4) . . ?
N24 Co3 O5A 82.0(4) . . ?
N25 Co3 O5 90.9(11) . . ?
N25 Co3 O7 170.2(4) . . ?
N25 Co3 N24 98.84(8) . . ?
N25 Co3 N30A 81.28(8) . . ?
N25 Co3 O7A 161.7(4) . . ?
N25 Co3 O5A 93.5(11) . . ?
N30A Co3 O5 93.0(4) . . ?
N30A Co3 O7 89.0(3) . . ?
N30A Co3 O7A 80.6(4) . . ?
N30A Co3 O5A 100.2(4) . . ?
O5A Co3 O7A 87.3(13) . . ?
C55 O5 Co3 107.1(9) . . ?
C61 O6 H6 109.5 . . ?
C66 O7 Co3 107.8(7) . . ?
C72 O8 H8 109.5 . . ?
N20 N19 Co3 141.38(16) . . ?
C53 N19 Co3 111.58(15) . . ?
C53 N19 N20 107.02(18) . . ?
N21 N20 N19 106.92(18) . . ?
N20 N21 N22 110.94(18) . . ?
C53 N22 N21 104.10(18) . . ?
N24 N23 C53 107.01(19) . . ?
N23 N24 Co3 120.67(15) . . ?
N23 N24 C54 130.7(6) . . ?
N23 N24 C54A 120.8(6) . . ?
C54 N24 Co3 108.4(5) . . ?
C54A N24 Co3 118.6(6) . . ?
N26 N25 Co3 141.62(15) . . ?
C64 N25 Co3 110.72(14) . . ?
C64 N25 N26 107.40(18) . . ?
N27 N26 N25 107.11(17) . . ?
N26 N27 N28 110.35(17) . . ?
C64 N28 N27 104.71(18) . . ?
N30A N29 C64 106.73(18) . . ?
C69 C1X C65 117.3(8) . . ?
C73 C1X C65 123.7(8) . . ?
C73 C1X C69 119.0(8) . . ?
N19 C53 N23 119.8(2) . . ?
N22 C53 N19 111.01(19) . . ?
N22 C53 N23 129.2(2) . . ?
N24 C54 C55 114.0(8) . . ?
N24 C54 C63 124.1(9) . . ?
C55 C54 C63 121.8(9) . . ?
O5 C55 C54 121.1(9) . . ?
O5 C55 C56 119.8(10) . . ?
C54 C55 C56 119.1(9) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(10) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 118.4 . . ?
C56 C57 C58 123.2(10) . . ?
C58 C57 H57 118.4 . . ?
C57 C58 C63 120.1(8) . . ?
C59 C58 C57 121.9(9) . . ?
C59 C58 C63 117.9(9) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.8(9) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.6(10) . . ?
C61 C60 H60 120.2 . . ?
O6 C61 C60 122.8(10) . . ?
O6 C61 C62 116.5(10) . . ?
C62 C61 C60 120.6(10) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.9(9) . . ?
C63 C62 H62 120.1 . . ?
C58 C63 C54 116.1(8) . . ?
C62 C63 C54 123.6(9) . . ?
C62 C63 C58 120.2(8) . . ?
N25 C64 N29 120.9(2) . . ?
N28 C64 N25 110.43(19) . . ?
N28 C64 N29 128.6(2) . . ?
C66 C65 C1X 120.7(8) . . ?
N30A C65 C1X 124.5(8) . . ?
N30A C65 C66 114.4(8) . . ?
O7 C66 C65 120.6(8) . . ?
O7 C66 C67 119.4(8) . . ?
C65 C66 C67 120.0(8) . . ?
C66 C67 H67 121.0 . . ?
C68 C67 C66 118.0(8) . . ?
C68 C67 H67 121.0 . . ?
C67 C68 H68 118.2 . . ?
C67 C68 C69 123.6(8) . . ?
C69 C68 H68 118.2 . . ?
C68 C69 C1X 120.1(7) . . ?
C70 C69 C1X 118.8(8) . . ?
C70 C69 C68 121.1(7) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 C69 121.9(7) . . ?
C71 C70 H70 119.0 . . ?
C70 C71 H71 120.6 . . ?
C70 C71 C72 118.9(7) . . ?
C72 C71 H71 120.6 . . ?
O8 C72 C71 121.1(8) . . ?
O8 C72 C73 117.2(8) . . ?
C71 C72 C73 121.6(8) . . ?
C1X C73 C72 119.7(8) . . ?
C1X C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
N29 N30A Co3 120.22(14) . . ?
N29 N30A C65 131.7(5) . . ?
N29 N30A C65A 119.3(5) . . ?
C65 N30A Co3 108.1(4) . . ?
C65A N30A Co3 120.4(5) . . ?
C66A O7A Co3 112.4(8) . . ?
C72A O8A H8A 109.5 . . ?
C69A C1Y C65A 116.0(8) . . ?
C73A C1Y C65A 124.8(8) . . ?
C73A C1Y C69A 119.0(7) . . ?
N30A C65A C1Y 132.7(9) . . ?
N30A C65A C66A 104.5(7) . . ?
C66A C65A C1Y 122.6(8) . . ?
C68A C67A H67A 121.2 . . ?
C68A C67A C66A 117.6(8) . . ?
C66A C67A H67A 121.2 . . ?
C67A C68A H68A 118.1 . . ?
C67A C68A C69A 123.8(8) . . ?
C69A C68A H68A 118.1 . . ?
C1Y C69A C68A 120.7(7) . . ?
C70A C69A C1Y 118.9(7) . . ?
C70A C69A C68A 120.4(7) . . ?
C69A C70A H70A 119.0 . . ?
C71A C70A C69A 122.1(7) . . ?
C71A C70A H70A 119.0 . . ?
C70A C71A H71A 120.8 . . ?
C70A C71A C72A 118.5(7) . . ?
C72A C71A H71A 120.8 . . ?
O8A C72A C71A 121.7(7) . . ?
O8A C72A C73A 116.2(7) . . ?
C71A C72A C73A 122.0(8) . . ?
C1Y C73A C72A 119.5(7) . . ?
C1Y C73A H73A 120.3 . . ?
C72A C73A H73A 120.3 . . ?
O7A C66A C65A 121.8(9) . . ?
O7A C66A C67A 118.9(9) . . ?
C65A C66A C67A 119.3(8) . . ?
C61A O6A H6A 109.5 . . ?
C56A C55A C54A 118.2(9) . . ?
O5A C55A C56A 120.6(10) . . ?
O5A C55A C54A 121.2(9) . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A C55A 120.1(10) . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 118.4 . . ?
C56A C57A C58A 123.2(9) . . ?
C58A C57A H57A 118.4 . . ?
C57A C58A C63A 119.5(8) . . ?
C59A C58A C57A 121.1(8) . . ?
C59A C58A C63A 119.4(9) . . ?
C58A C59A H59A 119.3 . . ?
C60A C59A C58A 121.4(9) . . ?
C60A C59A H59A 119.3 . . ?
C59A C60A H60A 120.4 . . ?
C59A C60A C61A 119.2(9) . . ?
C61A C60A H60A 120.4 . . ?
O6A C61A C60A 122.1(9) . . ?
O6A C61A C62A 116.3(9) . . ?
C62A C61A C60A 121.4(10) . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 119.9(10) . . ?
C63A C62A H62A 120.0 . . ?
C58A C63A C54A 116.1(9) . . ?
C62A C63A C58A 118.6(8) . . ?
C62A C63A C54A 125.2(9) . . ?
C55A O5A Co3 112.0(9) . . ?
N24 C54A C55A 105.6(8) . . ?
N24 C54A C63A 130.8(10) . . ?
C55A C54A C63A 122.8(9) . . ?

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 N1 C1 C2 176.11(19) . . . . ?
Co1 N1 C5 C4 -175.55(19) . . . . ?
Co1 N1 C5 C6 4.5(2) . . . . ?
Co1 N2 C6 C5 -7.9(3) . . . . ?
Co1 N2 C6 C7 171.44(18) . . . . ?
Co1 N2 C10 C9 -171.08(18) . . . . ?
Co1 N2 C10 C11 6.5(3) . . . . ?
Co1 N3 C11 C10 5.8(3) . . . . ?
Co1 N3 C11 C12 -174.2(2) . . . . ?
Co1 N3 C15 C14 173.81(19) . . . . ?
Co1 N4 C16 C17 176.15(17) . . . . ?
Co1 N4 C20 C19 -175.76(17) . . . . ?
Co1 N4 C20 C21 4.1(2) . . . . ?
Co1 N5 C21 C20 3.0(2) . . . . ?
Co1 N5 C21 C22 -175.59(16) . . . . ?
Co1 N5 C25 C24 175.11(16) . . . . ?
Co1 N5 C25 C26 -5.3(2) . . . . ?
Co1 N6 C26 C25 1.7(2) . . . . ?
Co1 N6 C26 C27 -178.48(17) . . . . ?
Co1 N6 C30 C29 177.73(18) . . . . ?
N1 Co1 N2 C6 8.20(17) . . . . ?
N1 Co1 N2 C10 179.76(18) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
N1 C5 C6 N2 1.7(3) . . . . ?
N1 C5 C6 C7 -177.6(2) . . . . ?
N2 C6 C7 C8 -0.7(4) . . . . ?
N2 C10 C11 N3 -7.8(3) . . . . ?
N2 C10 C11 C12 172.2(2) . . . . ?
N3 Co1 N2 C6 -174.26(18) . . . . ?
N3 Co1 N2 C10 -2.71(17) . . . . ?
N3 C11 C12 C13 -0.9(4) . . . . ?
N4 Co1 N2 C6 99.34(17) . . . . ?
N4 Co1 N2 C10 -89.10(18) . . . . ?
N4 C16 C17 C18 -1.4(4) . . . . ?
N4 C20 C21 N5 -4.7(3) . . . . ?
N4 C20 C21 C22 173.9(2) . . . . ?
N5 C21 C22 C23 0.5(3) . . . . ?
N5 C25 C26 N6 2.0(3) . . . . ?
N5 C25 C26 C27 -177.8(2) . . . . ?
N6 Co1 N2 C6 -81.71(17) . . . . ?
N6 Co1 N2 C10 89.85(18) . . . . ?
N6 C26 C27 C28 0.5(3) . . . . ?
C1 N1 C5 C4 3.1(3) . . . . ?
C1 N1 C5 C6 -176.9(2) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 N1 -1.5(4) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
C4 C5 C6 N2 -178.3(2) . . . . ?
C4 C5 C6 C7 2.5(4) . . . . ?
C5 N1 C1 C2 -2.3(4) . . . . ?
C5 C6 C7 C8 178.5(2) . . . . ?
C6 N2 C10 C9 0.3(3) . . . . ?
C6 N2 C10 C11 177.8(2) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 N2 0.0(4) . . . . ?
C8 C9 C10 C11 -177.1(2) . . . . ?
C9 C10 C11 N3 169.5(2) . . . . ?
C9 C10 C11 C12 -10.5(4) . . . . ?
C10 N2 C6 C5 -179.3(2) . . . . ?
C10 N2 C6 C7 0.0(3) . . . . ?
C10 C11 C12 C13 179.1(2) . . . . ?
C11 N3 C15 C14 -0.9(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 N3 0.2(4) . . . . ?
C15 N3 C11 C10 -178.8(2) . . . . ?
C15 N3 C11 C12 1.2(4) . . . . ?
C16 N4 C20 C19 0.7(3) . . . . ?
C16 N4 C20 C21 -179.44(19) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 N4 -0.6(3) . . . . ?
C18 C19 C20 C21 179.5(2) . . . . ?
C19 C20 C21 N5 175.2(2) . . . . ?
C19 C20 C21 C22 -6.3(3) . . . . ?
C20 N4 C16 C17 0.3(3) . . . . ?
C20 C21 C22 C23 -177.9(2) . . . . ?
C21 N5 C25 C24 -1.0(3) . . . . ?
C21 N5 C25 C26 178.58(18) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 N5 0.5(3) . . . . ?
C23 C24 C25 C26 -179.0(2) . . . . ?
C24 C25 C26 N6 -178.4(2) . . . . ?
C24 C25 C26 C27 1.8(4) . . . . ?
C25 N5 C21 C20 179.09(18) . . . . ?
C25 N5 C21 C22 0.5(3) . . . . ?
C25 C26 C27 C28 -179.7(2) . . . . ?
C26 N6 C30 C29 -0.8(3) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C28 C29 C30 N6 0.5(4) . . . . ?
C30 N6 C26 C25 -179.49(19) . . . . ?
C30 N6 C26 C27 0.3(3) . . . . ?
Co2 O1 C33 C32 -8.7(2) . . . . ?
Co2 O1 C33 C34 168.99(17) . . . . ?
Co2 O3 C44 C43 -0.1(2) . . . . ?
Co2 O3 C44 C45 179.75(17) . . . . ?
Co2 N7 N8 N9 179.59(19) . . . . ?
Co2 N7 C31 N10 -179.68(15) . . . . ?
Co2 N7 C31 N11 -0.5(2) . . . . ?
Co2 N12 C32 C33 4.9(2) . . . . ?
Co2 N12 C32 C41 -167.91(17) . . . . ?
Co2 N13 N14 N15 177.0(2) . . . . ?
Co2 N13 C42 N16 -177.97(17) . . . . ?
Co2 N13 C42 N17 2.4(3) . . . . ?
Co2 N18 C43 C44 -1.3(2) . . . . ?
Co2 N18 C43 C52 179.41(18) . . . . ?
O1 Co2 N7 N8 172.6(3) . . . . ?
O1 Co2 N7 C31 -7.7(4) . . . . ?
O1 Co2 N12 N11 -179.56(16) . . . . ?
O1 Co2 N12 C32 -7.74(15) . . . . ?
O1 Co2 N13 N14 85.7(3) . . . . ?
O1 Co2 N13 C42 -97.47(16) . . . . ?
O1 Co2 N18 N17 91.74(17) . . . . ?
O1 Co2 N18 C43 -88.34(15) . . . . ?
O1 C33 C34 C35 -173.2(2) . . . . ?
O2 C39 C40 C41 -179.4(2) . . . . ?
O3 Co2 O1 C33 108.39(14) . . . . ?
O3 Co2 N7 N8 79.8(3) . . . . ?
O3 Co2 N7 C31 -100.41(15) . . . . ?
O3 Co2 N12 N11 91.36(16) . . . . ?
O3 Co2 N12 C32 -96.82(15) . . . . ?
O3 Co2 N13 N14 179.7(3) . . . . ?
O3 Co2 N13 C42 -3.4(4) . . . . ?
O3 Co2 N18 N17 -178.83(17) . . . . ?
O3 Co2 N18 C43 1.10(15) . . . . ?
O3 C44 C45 C46 178.9(2) . . . . ?
O4 C50 C51 C52 180.0(2) . . . . ?
N7 Co2 O1 C33 15.6(4) . . . . ?
N7 Co2 N12 N11 2.14(16) . . . . ?
N7 Co2 N12 C32 173.96(16) . . . . ?
N7 Co2 N13 N14 -80.4(3) . . . . ?
N7 Co2 N13 C42 96.44(16) . . . . ?
N7 Co2 N18 N17 -88.82(17) . . . . ?
N7 Co2 N18 C43 91.10(16) . . . . ?
N7 N8 N9 N10 0.1(3) . . . . ?
N8 N7 C31 N10 0.2(2) . . . . ?
N8 N7 C31 N11 179.35(19) . . . . ?
N8 N9 N10 C31 0.0(3) . . . . ?
N9 N10 C31 N7 -0.1(2) . . . . ?
N9 N10 C31 N11 -179.2(2) . . . . ?
N11 N12 C32 C33 176.31(19) . . . . ?
N11 N12 C32 C41 3.5(3) . . . . ?
N12 Co2 O1 C33 8.71(14) . . . . ?
N12 Co2 N7 N8 179.5(3) . . . . ?
N12 Co2 N7 C31 -0.77(15) . . . . ?
N12 Co2 N13 N14 0.6(3) . . . . ?
N12 Co2 N13 C42 177.47(16) . . . . ?
N12 N11 C31 N7 2.0(3) . . . . ?
N12 N11 C31 N10 -179.0(2) . . . . ?
N12 C32 C33 O1 2.7(3) . . . . ?
N12 C32 C33 C34 -175.0(2) . . . . ?
N12 C32 C41 C36 169.1(2) . . . . ?
N12 C32 C41 C40 -9.1(4) . . . . ?
N13 Co2 O1 C33 -86.08(15) . . . . ?
N13 Co2 N7 N8 -85.9(3) . . . . ?
N13 Co2 N7 C31 93.88(15) . . . . ?
N13 Co2 N12 N11 -88.85(16) . . . . ?
N13 Co2 N12 C32 82.96(15) . . . . ?
N13 Co2 N18 N17 1.53(16) . . . . ?
N13 Co2 N18 C43 -178.55(16) . . . . ?
N13 N14 N15 N16 -0.1(3) . . . . ?
N14 N13 C42 N16 0.0(3) . . . . ?
N14 N13 C42 N17 -179.6(2) . . . . ?
N14 N15 N16 C42 0.1(3) . . . . ?
N15 N16 C42 N13 -0.1(3) . . . . ?
N15 N16 C42 N17 179.5(2) . . . . ?
N17 N18 C43 C44 178.58(19) . . . . ?
N17 N18 C43 C52 -0.7(4) . . . . ?
N18 Co2 O1 C33 -166.70(14) . . . . ?
N18 Co2 N7 N8 -5.2(3) . . . . ?
N18 Co2 N7 C31 174.59(15) . . . . ?
N18 Co2 N13 N14 -178.8(3) . . . . ?
N18 Co2 N13 C42 -1.98(16) . . . . ?
N18 N17 C42 N13 -1.2(3) . . . . ?
N18 N17 C42 N16 179.2(2) . . . . ?
N18 C43 C44 O3 0.9(3) . . . . ?
N18 C43 C44 C45 -178.89(19) . . . . ?
N18 C43 C52 C47 -179.7(2) . . . . ?
N18 C43 C52 C51 0.2(4) . . . . ?
C31 N7 N8 N9 -0.2(2) . . . . ?
C31 N11 N12 Co2 -2.7(2) . . . . ?
C31 N11 N12 C32 -173.56(19) . . . . ?
C32 C33 C34 C35 4.6(3) . . . . ?
C33 C32 C41 C36 -3.0(3) . . . . ?
C33 C32 C41 C40 178.9(2) . . . . ?
C33 C34 C35 C36 -2.7(4) . . . . ?
C34 C35 C36 C37 176.3(2) . . . . ?
C34 C35 C36 C41 -2.2(4) . . . . ?
C35 C36 C37 C38 180.0(2) . . . . ?
C35 C36 C41 C32 4.9(3) . . . . ?
C35 C36 C41 C40 -176.8(2) . . . . ?
C36 C37 C38 C39 -2.5(4) . . . . ?
C37 C36 C41 C32 -173.7(2) . . . . ?
C37 C36 C41 C40 4.6(3) . . . . ?
C37 C38 C39 O2 -177.4(2) . . . . ?
C37 C38 C39 C40 3.5(3) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C39 C40 C41 C32 174.4(2) . . . . ?
C39 C40 C41 C36 -3.7(3) . . . . ?
C41 C32 C33 O1 176.04(19) . . . . ?
C41 C32 C33 C34 -1.7(3) . . . . ?
C41 C36 C37 C38 -1.4(3) . . . . ?
C42 N13 N14 N15 0.0(3) . . . . ?
C42 N17 N18 Co2 -0.6(2) . . . . ?
C42 N17 N18 C43 179.5(2) . . . . ?
C43 C44 C45 C46 -1.2(3) . . . . ?
C44 C43 C52 C47 1.1(3) . . . . ?
C44 C43 C52 C51 -179.0(2) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C45 C46 C47 C48 179.7(2) . . . . ?
C45 C46 C47 C52 1.1(4) . . . . ?
C46 C47 C48 C49 -177.9(3) . . . . ?
C46 C47 C52 C43 -1.9(3) . . . . ?
C46 C47 C52 C51 178.3(2) . . . . ?
C47 C48 C49 C50 -0.7(4) . . . . ?
C48 C47 C52 C43 179.5(2) . . . . ?
C48 C47 C52 C51 -0.4(3) . . . . ?
C48 C49 C50 O4 -179.6(3) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C49 C50 C51 C52 0.1(4) . . . . ?
C50 C51 C52 C43 -179.9(2) . . . . ?
C50 C51 C52 C47 -0.1(4) . . . . ?
C52 C43 C44 O3 -179.8(2) . . . . ?
C52 C43 C44 C45 0.4(3) . . . . ?
C52 C47 C48 C49 0.7(4) . . . . ?
Co3 O5 C55 C54 3(4) . . . . ?
Co3 O5 C55 C56 -175(3) . . . . ?
Co3 O7 C66 C65 2(3) . . . . ?
Co3 O7 C66 C67 -177.8(15) . . . . ?
Co3 N19 N20 N21 179.48(18) . . . . ?
Co3 N19 C53 N22 179.81(15) . . . . ?
Co3 N19 C53 N23 -0.6(3) . . . . ?
Co3 N24 C54 C55 -3(3) . . . . ?
Co3 N24 C54 C63 -179(2) . . . . ?
Co3 N24 C54A C55A 7(3) . . . . ?
Co3 N24 C54A C63A 177(2) . . . . ?
Co3 N25 N26 N27 173.54(19) . . . . ?
Co3 N25 C64 N28 -176.05(14) . . . . ?
Co3 N25 C64 N29 3.7(2) . . . . ?
Co3 N30A C65A C1Y -178(2) . . . . ?
Co3 N30A C65A C66A 6(2) . . . . ?
Co3 O7A C66A C65A 3(3) . . . . ?
Co3 O7A C66A C67A -178.3(17) . . . . ?
O5 Co3 N24 N23 178.7(12) . . . . ?
O5 Co3 N24 C54 3.5(17) . . . . ?
O5 Co3 N25 N26 91.3(5) . . . . ?
O5 Co3 N25 C64 -95.8(5) . . . . ?
O5 Co3 N30A N29 92.6(12) . . . . ?
O5 Co3 N30A C65 -87.6(18) . . . . ?
O5 C55 C56 C57 179(3) . . . . ?
O6 C61 C62 C63 180(2) . . . . ?
O7 Co3 O5 C55 87(2) . . . . ?
O7 Co3 N19 N20 91.8(4) . . . . ?
O7 Co3 N19 C53 -89.9(4) . . . . ?
O7 Co3 N24 N23 87.8(7) . . . . ?
O7 Co3 N24 C54 -87.4(15) . . . . ?
O7 Co3 N30A N29 -176.5(7) . . . . ?
O7 Co3 N30A C65 3.3(15) . . . . ?
O7 C66 C67 C68 -178.3(18) . . . . ?
O8 C72 C73 C1X 180.0(13) . . . . ?
N19 Co3 N24 N23 -1.61(17) . . . . ?
N19 Co3 N24 C54 -176.8(14) . . . . ?
N19 Co3 N24 C54A 177.4(16) . . . . ?
N19 Co3 N25 N26 -78.9(2) . . . . ?
N19 Co3 N25 C64 94.02(15) . . . . ?
N19 Co3 N30A N29 -87.15(17) . . . . ?
N19 Co3 N30A C65 92.7(14) . . . . ?
N19 Co3 N30A C65A 89.2(16) . . . . ?
N19 N20 N21 N22 -0.6(2) . . . . ?
N20 N19 C53 N22 -1.3(2) . . . . ?
N20 N19 C53 N23 178.33(19) . . . . ?
N20 N21 N22 C53 -0.2(2) . . . . ?
N21 N22 C53 N19 0.9(2) . . . . ?
N21 N22 C53 N23 -178.7(2) . . . . ?
N23 N24 C54 C55 -177.2(17) . . . . ?
N23 N24 C54 C63 6(4) . . . . ?
N23 N24 C54A C55A -173.9(18) . . . . ?
N23 N24 C54A C63A -4(4) . . . . ?
N24 Co3 O5 C55 -4(2) . . . . ?
N24 Co3 N19 N20 -177.3(2) . . . . ?
N24 Co3 N19 C53 1.07(15) . . . . ?
N24 Co3 N25 N26 1.9(2) . . . . ?
N24 Co3 N25 C64 174.82(15) . . . . ?
N24 N23 C53 N19 -0.6(3) . . . . ?
N24 N23 C53 N22 178.9(2) . . . . ?
N24 C54 C55 O5 0(4) . . . . ?
N24 C54 C55 C56 177(3) . . . . ?
N24 C54 C63 C58 -176(2) . . . . ?
N24 C54 C63 C62 0(4) . . . . ?
N25 Co3 O5 C55 -102(2) . . . . ?
N25 Co3 N19 N20 -78.4(2) . . . . ?
N25 Co3 N19 C53 99.98(15) . . . . ?
N25 Co3 N24 N23 -90.51(17) . . . . ?
N25 Co3 N24 C54 94.3(14) . . . . ?
N25 Co3 N24 C54A 88.5(16) . . . . ?
N25 Co3 N30A N29 2.12(16) . . . . ?
N25 Co3 N30A C65 -178.0(14) . . . . ?
N25 Co3 N30A C65A 178.4(16) . . . . ?
N25 N26 N27 N28 -0.2(2) . . . . ?
N26 N25 C64 N28 -0.7(2) . . . . ?
N26 N25 C64 N29 179.10(18) . . . . ?
N26 N27 N28 C64 -0.2(2) . . . . ?
N27 N28 C64 N25 0.5(2) . . . . ?
N27 N28 C64 N29 -179.2(2) . . . . ?
N29 N30A C65A C1Y -2(4) . . . . ?
N29 N30A C65A C66A -177.6(12) . . . . ?
C1X C65 C66 O7 173(2) . . . . ?
C1X C65 C66 C67 -7(3) . . . . ?
C1X C65 N30A Co3 -175(2) . . . . ?
C1X C65 N30A N29 5(4) . . . . ?
C1X C69 C70 C71 -0.9(18) . . . . ?
C53 N19 N20 N21 1.1(2) . . . . ?
C53 N23 N24 Co3 1.6(2) . . . . ?
C53 N23 N24 C54 175.6(17) . . . . ?
C53 N23 N24 C54A -177.4(16) . . . . ?
C54 C55 C56 C57 1(4) . . . . ?
C55 C54 C63 C58 8(4) . . . . ?
C55 C54 C63 C62 -176(3) . . . . ?
C55 C56 C57 C58 1(4) . . . . ?
C56 C57 C58 C59 178(2) . . . . ?
C56 C57 C58 C63 1(3) . . . . ?
C57 C58 C59 C60 -179.0(18) . . . . ?
C57 C58 C63 C54 -5(3) . . . . ?
C57 C58 C63 C62 178(2) . . . . ?
C58 C59 C60 C61 3(3) . . . . ?
C59 C58 C63 C54 178(2) . . . . ?
C59 C58 C63 C62 1(3) . . . . ?
C59 C60 C61 O6 179.6(19) . . . . ?
C59 C60 C61 C62 -4(3) . . . . ?
C60 C61 C62 C63 3(3) . . . . ?
C61 C62 C63 C54 -178(2) . . . . ?
C61 C62 C63 C58 -2(4) . . . . ?
C63 C54 C55 O5 176(3) . . . . ?
C63 C54 C55 C56 -6(4) . . . . ?
C63 C58 C59 C60 -2(3) . . . . ?
C64 N25 N26 N27 0.5(2) . . . . ?
C64 N29 N30A Co3 -0.7(2) . . . . ?
C64 N29 N30A C65 179.5(17) . . . . ?
C64 N29 N30A C65A -177.0(16) . . . . ?
C65 C1X C69 C68 -1(2) . . . . ?
C65 C1X C69 C70 -178.3(18) . . . . ?
C65 C1X C73 C72 177(2) . . . . ?
C65 C66 C67 C68 2(3) . . . . ?
C66 C65 N30A Co3 -3(2) . . . . ?
C66 C65 N30A N29 177.0(11) . . . . ?
C66 C67 C68 C69 4(2) . . . . ?
C67 C68 C69 C1X -5(2) . . . . ?
C67 C68 C69 C70 172.7(13) . . . . ?
C68 C69 C70 C71 -178.3(10) . . . . ?
C69 C1X C65 C66 6(3) . . . . ?
C69 C1X C65 N30A 178(2) . . . . ?
C69 C1X C73 C72 -5(2) . . . . ?
C69 C70 C71 C72 -0.7(16) . . . . ?
C70 C71 C72 O8 -176.9(10) . . . . ?
C70 C71 C72 C73 -0.6(18) . . . . ?
C71 C72 C73 C1X 4(2) . . . . ?
C73 C1X C65 C66 -175.7(18) . . . . ?
C73 C1X C65 N30A -4(4) . . . . ?
C73 C1X C69 C68 -178.7(13) . . . . ?
C73 C1X C69 C70 4(2) . . . . ?
N30A Co3 O5 C55 176(2) . . . . ?
N30A Co3 N19 N20 2.9(2) . . . . ?
N30A Co3 N19 C53 -178.77(15) . . . . ?
N30A Co3 N25 N26 -175.8(2) . . . . ?
N30A Co3 N25 C64 -2.90(15) . . . . ?
N30A N29 C64 N25 -2.1(3) . . . . ?
N30A N29 C64 N28 177.6(2) . . . . ?
N30A C65 C66 O7 0(3) . . . . ?
N30A C65 C66 C67 -179(2) . . . . ?
N30A C65A C66A O7A -6(3) . . . . ?
N30A C65A C66A C67A 176(2) . . . . ?
O7A Co3 N19 N20 83.9(4) . . . . ?
O7A Co3 N19 C53 -97.8(4) . . . . ?
O7A Co3 N24 N23 91.3(7) . . . . ?
O7A Co3 N24 C54A -89.7(17) . . . . ?
O7A Co3 N25 N26 176(2) . . . . ?
O7A Co3 N25 C64 -11(2) . . . . ?
O7A Co3 N30A N29 179.6(7) . . . . ?
O7A Co3 N30A C65A -4.1(17) . . . . ?
O8A C72A C73A C1Y -176.3(12) . . . . ?
C1Y C65A C66A O7A 178(3) . . . . ?
C1Y C65A C66A C67A -1(3) . . . . ?
C1Y C69A C70A C71A 3.0(19) . . . . ?
C65A C1Y C69A C68A 0(2) . . . . ?
C65A C1Y C69A C70A -177.1(18) . . . . ?
C65A C1Y C73A C72A 175(2) . . . . ?
C67A C68A C69A C1Y 1(2) . . . . ?
C67A C68A C69A C70A 177.5(13) . . . . ?
C68A C67A C66A O7A -177.6(19) . . . . ?
C68A C67A C66A C65A 1(3) . . . . ?
C68A C69A C70A C71A -174.0(11) . . . . ?
C69A C1Y C65A N30A -175(3) . . . . ?
C69A C1Y C65A C66A 0(3) . . . . ?
C69A C1Y C73A C72A 0(2) . . . . ?
C69A C70A C71A C72A -2.2(18) . . . . ?
C70A C71A C72A O8A 177.2(10) . . . . ?
C70A C71A C72A C73A 0.2(18) . . . . ?
C71A C72A C73A C1Y 0.9(18) . . . . ?
C73A C1Y C65A N30A 10(4) . . . . ?
C73A C1Y C65A C66A -174.7(19) . . . . ?
C73A C1Y C69A C68A 175.1(13) . . . . ?
C73A C1Y C69A C70A -2(2) . . . . ?
C66A C67A C68A C69A -1(2) . . . . ?
O6A C61A C62A C63A -179(2) . . . . ?
C55A C56A C57A C58A 1(3) . . . . ?
C56A C55A O5A Co3 -173(3) . . . . ?
C56A C55A C54A N24 171(3) . . . . ?
C56A C55A C54A C63A 0(5) . . . . ?
C56A C57A C58A C59A -179.1(19) . . . . ?
C56A C57A C58A C63A -1(3) . . . . ?
C57A C58A C59A C60A -177.2(16) . . . . ?
C57A C58A C63A C62A 176.3(19) . . . . ?
C57A C58A C63A C54A 0(3) . . . . ?
C58A C59A C60A C61A -3(3) . . . . ?
C58A C63A C54A N24 -168(3) . . . . ?
C58A C63A C54A C55A 1(4) . . . . ?
C59A C58A C63A C62A -5(3) . . . . ?
C59A C58A C63A C54A 178(2) . . . . ?
C59A C60A C61A O6A 178.1(18) . . . . ?
C59A C60A C61A C62A 2(3) . . . . ?
C60A C61A C62A C63A -3(3) . . . . ?
C61A C62A C63A C58A 5(3) . . . . ?
C61A C62A C63A C54A -179(3) . . . . ?
C62A C63A C54A N24 16(5) . . . . ?
C62A C63A C54A C55A -176(3) . . . . ?
C63A C58A C59A C60A 5(3) . . . . ?
O5A Co3 N19 N20 179(4) . . . . ?
O5A Co3 N19 C53 -3(4) . . . . ?
O5A Co3 N24 N23 177.2(11) . . . . ?
O5A Co3 N24 C54A -3.8(18) . . . . ?
O5A Co3 N25 N26 84.4(5) . . . . ?
O5A Co3 N25 C64 -102.7(5) . . . . ?
O5A Co3 N30A N29 94.1(11) . . . . ?
O5A Co3 N30A C65A -89.6(19) . . . . ?
O5A C55A C56A C57A 178(3) . . . . ?
O5A C55A C54A N24 -8(4) . . . . ?
O5A C55A C54A C63A -179(3) . . . . ?
C54A C55A C56A C57A -1(4) . . . . ?
C54A C55A O5A Co3 6(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 438 electrons were 
found in a volume of 1480Å³ in 1 void per unit cell. 
This is consistent with the presence of 4[C4H9NO], 1[H2O] per Formula Unit 
which account for 418 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.268 -0.899 -0.805 1480.5 437.8 '8 C4H9NO,2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
