#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:34:08 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296541 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717211.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717211
loop_
_publ_author_name
'Chowdhury, Rhitwika'
'Bhat, Irshad Ahmad'
'Sachan, Sharad Kumar'
'Anantharaman, Ganapathi'
_publ_section_title
;
 Not so inert mer-tris-chelate cobalt(III) complex of a
 hydroxy-pyridine functionalized NHC ligand for cyclic carbonate
 synthesis.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17157
_journal_page_last               17161
_journal_paper_doi               10.1039/d4dt02767a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H25 Co N9 O3, 4.865(H2 O), 1.5[H2O]'
_chemical_formula_sum            'C27 H34 Co N9 O8.5'
_chemical_formula_weight         679.56
_chemical_name_systematic        Co1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.895(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5150(6)
_cell_length_b                   17.8418(12)
_cell_length_c                   19.7536(14)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.37
_cell_volume                     2979.3(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21547
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.507
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0862 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.8469. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'metallic dark gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0694P)²+2.8429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3234
_reflns_number_total             5267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02767a2.cif
_cod_data_source_block           3sepb_0m
_cod_depositor_comments          'Adding full bibliography for 7717211.cif.'
_cod_original_formula_sum        'C27 H34 Co N9 O8.50'
_cod_database_code               7717211
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.882
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O5(0.5)
3.a Free rotating group:
 O9(H9D,H9E), O8(H8A,H8B), O4(H4A,H4B), O7(H7A,H7B), O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C21(H21), C20(H20), C26(H26), C15(H15), C24(H24),
 C25(H25), C12(H12), C8(H8), C3(H3), C6(H6), C2(H2), C11(H11), C7(H7)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.21356(8) 0.28757(4) 0.58355(3) 0.0220(2) Uani 1 1 d . . . . .
O2 O 0.4796(4) 0.51825(18) 0.70445(17) 0.0327(9) Uani 1 1 d . . . . .
O1 O 0.5678(4) 0.0569(2) 0.63895(19) 0.0413(10) Uani 1 1 d . . . . .
O3 O -0.3051(4) 0.2947(2) 0.42218(17) 0.0362(9) Uani 1 1 d . . . . .
N6 N 0.0763(5) 0.3409(2) 0.51270(19) 0.0223(10) Uani 1 1 d . . . . .
N9 N 0.3828(5) 0.3648(2) 0.58881(19) 0.0229(10) Uani 1 1 d . . . . .
N3 N 0.3466(5) 0.2279(2) 0.6507(2) 0.0239(10) Uani 1 1 d . . . . .
N7 N 0.2367(5) 0.4101(2) 0.66877(19) 0.0224(10) Uani 1 1 d . . . . .
N1 N 0.3910(5) 0.1647(2) 0.5539(2) 0.0274(11) Uani 1 1 d . . . . .
N5 N -0.0779(5) 0.2402(2) 0.5289(2) 0.0242(10) Uani 1 1 d . . . . .
N8 N 0.0149(5) 0.3613(2) 0.68780(19) 0.0245(10) Uani 1 1 d . . . . .
N4 N -0.0089(5) 0.1583(2) 0.6065(2) 0.0272(11) Uani 1 1 d . . . . .
C22 C 0.3747(6) 0.4168(3) 0.6367(2) 0.0219(12) Uani 1 1 d . . . . .
N2 N 0.3013(5) 0.2054(2) 0.4547(2) 0.0339(11) Uani 1 1 d . . . . .
C16 C 0.0027(6) 0.4355(3) 0.4316(2) 0.0265(13) Uani 1 1 d . . . . .
H16 H 0.026418 0.480398 0.411202 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1083(6) 0.4062(3) 0.4825(2) 0.0258(12) Uani 1 1 d . . . . .
H17 H 0.202396 0.431296 0.496272 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4893(6) 0.4739(3) 0.6542(2) 0.0246(12) Uani 1 1 d . . . . .
C21 C 0.1782(6) 0.4558(3) 0.7174(2) 0.0275(13) Uani 1 1 d . . . . .
H21 H 0.224925 0.498648 0.737655 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4201(6) 0.1688(3) 0.6260(2) 0.0245(12) Uani 1 1 d . . . . .
C20 C 0.0396(7) 0.4246(3) 0.7286(2) 0.0284(13) Uani 1 1 d . . . . .
H20 H -0.028032 0.442403 0.758608 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1376(6) 0.3521(3) 0.6516(2) 0.0244(12) Uani 1 1 d . . . . .
C26 C 0.5047(6) 0.3667(3) 0.5508(2) 0.0238(12) Uani 1 1 d . . . . .
H26 H 0.512375 0.330487 0.517463 0.029 Uiso 1 1 calc R U . . .
C1 C 0.3031(6) 0.2214(3) 0.5209(2) 0.0228(12) Uani 1 1 d . . . . .
C13 C -0.0606(6) 0.3065(3) 0.4920(2) 0.0243(12) Uani 1 1 d . . . . .
C10 C 0.0403(6) 0.2210(3) 0.5777(2) 0.0244(12) Uani 1 1 d . . . . .
C15 C -0.1368(6) 0.4000(3) 0.4100(2) 0.0273(13) Uani 1 1 d . . . . .
H15 H -0.206223 0.421297 0.375320 0.033 Uiso 1 1 calc R U . . .
C14 C -0.1774(6) 0.3314(3) 0.4397(2) 0.0257(12) Uani 1 1 d . . . . .
C24 C 0.6101(6) 0.4740(3) 0.6116(3) 0.0318(13) Uani 1 1 d . . . . .
H24 H 0.688045 0.510744 0.618063 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6176(6) 0.4223(3) 0.5612(3) 0.0317(13) Uani 1 1 d . . . . .
H25 H 0.699016 0.424586 0.533830 0.038 Uiso 1 1 calc R U . . .
C12 C -0.2024(6) 0.1906(3) 0.5278(3) 0.0324(14) Uani 1 1 d . . . . .
H12 H -0.297947 0.192449 0.499529 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0732(6) 0.1138(3) 0.6609(3) 0.0343(14) Uani 1 1 d . . . . .
H18A H 0.155403 0.085335 0.643588 0.051 Uiso 1 1 calc R U . . .
H18B H -0.000246 0.080180 0.678426 0.051 Uiso 1 1 calc R U . . .
H18C H 0.118809 0.146186 0.696759 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5105(6) 0.1161(3) 0.6663(3) 0.0318(13) Uani 1 1 d . . . . .
C8 C 0.3670(7) 0.2390(3) 0.7185(3) 0.0311(13) Uani 1 1 d . . . . .
H8 H 0.319881 0.280075 0.736946 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4472(6) 0.1160(3) 0.5079(3) 0.0352(14) Uani 1 1 d . . . . .
H3 H 0.511663 0.074373 0.517910 0.042 Uiso 1 1 calc R U . . .
C27 C -0.1184(6) 0.3111(3) 0.6913(3) 0.0357(14) Uani 1 1 d . . . . .
H27A H -0.084290 0.268008 0.718263 0.054 Uiso 1 1 calc R U . . .
H27B H -0.159265 0.295358 0.646130 0.054 Uiso 1 1 calc R U . . .
H27C H -0.199799 0.336746 0.711855 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5266(7) 0.1315(3) 0.7361(3) 0.0392(15) Uani 1 1 d . . . . .
H6 H 0.587558 0.099949 0.766108 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3893(7) 0.1411(3) 0.4462(3) 0.0389(15) Uani 1 1 d . . . . .
H2 H 0.405185 0.119406 0.404704 0.047 Uiso 1 1 calc R U . . .
C11 C -0.1577(7) 0.1395(3) 0.5756(3) 0.0356(14) Uani 1 1 d . . . . .
H11 H -0.216729 0.098188 0.586192 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4560(7) 0.1908(3) 0.7605(3) 0.0387(15) Uani 1 1 d . . . . .
H7 H 0.467888 0.199350 0.807278 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2207(7) 0.2479(3) 0.3970(3) 0.0462(16) Uani 1 1 d . . . . .
H9A H 0.110053 0.235643 0.391362 0.069 Uiso 1 1 calc R U . . .
H9B H 0.265574 0.235085 0.356184 0.069 Uiso 1 1 calc R U . . .
H9C H 0.233636 0.300570 0.405649 0.069 Uiso 1 1 calc R U . . .
O9 O -0.0282(6) 0.1710(2) 0.8124(2) 0.0643(14) Uani 1 1 d G . . . .
H9D H 0.042877 0.178945 0.845649 0.096 Uiso 1 1 d G U . . .
H9E H -0.033820 0.123546 0.809156 0.096 Uiso 1 1 d G U . . .
O8 O 0.2598(7) 0.3339(3) 0.8495(2) 0.0765(16) Uani 1 1 d G . . . .
H8A H 0.351773 0.347182 0.866811 0.115 Uiso 1 1 d G U . . .
H8B H 0.235320 0.298291 0.874847 0.115 Uiso 1 1 d G U . . .
O4 O 0.3273(7) -0.0367(3) 0.5904(3) 0.0891(18) Uani 1 1 d G . . . .
H4A H 0.364590 0.007267 0.587681 0.134 Uiso 1 1 d G U . . .
H4B H 0.229393 -0.034087 0.594868 0.134 Uiso 1 1 d G U . . .
O7 O 0.7087(5) 0.4616(2) 0.8031(2) 0.0419(10) Uani 1 1 d G . . . .
H7A H 0.770334 0.498806 0.811652 0.063 Uiso 1 1 d G U . . .
H7B H 0.633028 0.478697 0.775424 0.063 Uiso 1 1 d G U . . .
O6 O 0.0238(10) 0.0912(4) 0.4003(4) 0.121(2) Uani 1 1 d G . . . .
H6A H 0.029289 0.061910 0.434470 0.182 Uiso 1 1 d G U . . .
H6B H 0.062044 0.065872 0.369698 0.182 Uiso 1 1 d G U . . .
O5 O 0.0673(16) 0.0199(7) 0.5122(9) 0.137(7) Uani 0.5 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N6 Co1 N9 93.86(16) . . ?
N3 Co1 N6 175.99(16) . . ?
N3 Co1 N9 89.11(16) . . ?
C19 Co1 N6 89.25(18) . . ?
C19 Co1 N9 81.50(19) . . ?
C19 Co1 N3 93.86(18) . . ?
C1 Co1 N6 94.97(18) . . ?
C1 Co1 N9 96.75(18) . . ?
C1 Co1 N3 81.99(18) . . ?
C1 Co1 C19 175.5(2) . . ?
C10 Co1 N6 82.35(19) . . ?
C10 Co1 N9 175.10(19) . . ?
C10 Co1 N3 94.83(19) . . ?
C10 Co1 C19 95.3(2) . . ?
C10 Co1 C1 86.7(2) . . ?
C17 N6 Co1 126.9(4) . . ?
C13 N6 Co1 114.8(3) . . ?
C13 N6 C17 118.3(4) . . ?
C22 N9 Co1 114.9(3) . . ?
C22 N9 C26 119.0(4) . . ?
C26 N9 Co1 126.0(3) . . ?
C4 N3 Co1 115.9(3) . . ?
C8 N3 Co1 126.3(4) . . ?
C8 N3 C4 117.8(4) . . ?
C21 N7 C22 130.3(4) . . ?
C19 N7 C22 118.8(4) . . ?
C19 N7 C21 110.8(4) . . ?
C1 N1 C4 117.2(4) . . ?
C1 N1 C3 111.3(4) . . ?
C3 N1 C4 131.3(5) . . ?
C10 N5 C13 117.9(4) . . ?
C10 N5 C12 110.8(4) . . ?
C12 N5 C13 131.2(4) . . ?
C20 N8 C27 122.5(4) . . ?
C19 N8 C20 109.6(4) . . ?
C19 N8 C27 127.7(4) . . ?
C10 N4 C18 128.6(4) . . ?
C10 N4 C11 109.4(4) . . ?
C11 N4 C18 122.0(4) . . ?
N9 C22 N7 112.2(4) . . ?
N9 C22 C23 125.3(4) . . ?
N7 C22 C23 122.5(4) . . ?
C1 N2 C2 110.6(4) . . ?
C1 N2 C9 126.8(5) . . ?
C2 N2 C9 122.6(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(5) . . ?
N6 C17 C16 120.3(5) . . ?
N6 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O2 C23 C22 121.6(5) . . ?
O2 C23 C24 125.7(5) . . ?
C24 C23 C22 112.7(4) . . ?
N7 C21 H21 127.3 . . ?
C20 C21 N7 105.3(4) . . ?
C20 C21 H21 127.3 . . ?
N3 C4 N1 111.8(4) . . ?
N3 C4 C5 124.5(5) . . ?
C5 C4 N1 123.6(5) . . ?
N8 C20 H20 125.8 . . ?
C21 C20 N8 108.3(4) . . ?
C21 C20 H20 125.8 . . ?
N7 C19 Co1 112.2(3) . . ?
N8 C19 Co1 141.8(4) . . ?
N8 C19 N7 106.0(4) . . ?
N9 C26 H26 119.9 . . ?
N9 C26 C25 120.1(5) . . ?
C25 C26 H26 119.9 . . ?
N1 C1 Co1 112.4(3) . . ?
N2 C1 Co1 143.0(4) . . ?
N2 C1 N1 104.3(4) . . ?
N6 C13 N5 111.6(4) . . ?
N6 C13 C14 126.1(4) . . ?
N5 C13 C14 122.3(5) . . ?
N5 C10 Co1 113.2(3) . . ?
N4 C10 Co1 141.2(4) . . ?
N4 C10 N5 105.6(4) . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.0(5) . . ?
C14 C15 H15 119.5 . . ?
O3 C14 C13 122.3(5) . . ?
O3 C14 C15 124.8(5) . . ?
C13 C14 C15 112.8(5) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.5(5) . . ?
C25 C24 H24 118.7 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
N5 C12 H12 127.1 . . ?
C11 C12 N5 105.9(5) . . ?
C11 C12 H12 127.1 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C5 C4 121.0(5) . . ?
O1 C5 C6 124.7(5) . . ?
C6 C5 C4 114.3(5) . . ?
N3 C8 H8 119.7 . . ?
N3 C8 C7 120.7(5) . . ?
C7 C8 H8 119.7 . . ?
N1 C3 H3 127.2 . . ?
C2 C3 N1 105.7(5) . . ?
C2 C3 H3 127.2 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
N2 C2 H2 126.0 . . ?
C3 C2 N2 108.0(5) . . ?
C3 C2 H2 126.0 . . ?
N4 C11 H11 125.8 . . ?
C12 C11 N4 108.4(5) . . ?
C12 C11 H11 125.8 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.5(5) . . ?
C6 C7 H7 119.2 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H9D O9 H9E 104.6 . . ?
H8A O8 H8B 104.5 . . ?
H4A O4 H4B 109.6 . . ?
H7A O7 H7B 104.5 . . ?
H6A O6 H6B 104.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6 1.959(4) . ?
Co1 N9 1.987(4) . ?
Co1 N3 1.953(4) . ?
Co1 C19 1.940(5) . ?
Co1 C1 1.931(5) . ?
Co1 C10 1.886(5) . ?
O2 C23 1.280(5) . ?
O1 C5 1.307(6) . ?
O3 C14 1.281(6) . ?
N6 C17 1.351(6) . ?
N6 C13 1.337(6) . ?
N9 C22 1.332(6) . ?
N9 C26 1.353(6) . ?
N3 C4 1.348(6) . ?
N3 C8 1.345(6) . ?
N7 C22 1.406(6) . ?
N7 C21 1.396(6) . ?
N7 C19 1.352(6) . ?
N1 C4 1.417(6) . ?
N1 C1 1.376(6) . ?
N1 C3 1.384(6) . ?
N5 C13 1.407(6) . ?
N5 C10 1.351(6) . ?
N5 C12 1.379(6) . ?
N8 C20 1.389(6) . ?
N8 C19 1.344(6) . ?
N8 C27 1.455(6) . ?
N4 C10 1.344(6) . ?
N4 C18 1.448(6) . ?
N4 C11 1.380(7) . ?
C22 C23 1.425(7) . ?
N2 C1 1.337(6) . ?
N2 C2 1.392(6) . ?
N2 C9 1.469(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(7) . ?
C16 C15 1.368(7) . ?
C17 H17 0.9300 . ?
C23 C24 1.404(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.347(7) . ?
C4 C5 1.401(7) . ?
C20 H20 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.380(7) . ?
C13 C14 1.417(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.418(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.364(7) . ?
C25 H25 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.335(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 C6 1.397(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.360(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.337(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.335(7) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O9 H9D 0.8501 . ?
O9 H9E 0.8506 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8502 . ?
O4 H4A 0.8497 . ?
O4 H4B 0.8503 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8501 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8502 . ?
O5 O5 1.39(3) 3_556 ?
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 N6 C17 C16 177.5(3) . . . . ?
Co1 N6 C13 N5 2.7(5) . . . . ?
Co1 N6 C13 C14 -177.2(4) . . . . ?
Co1 N9 C22 N7 -6.4(5) . . . . ?
Co1 N9 C22 C23 174.4(4) . . . . ?
Co1 N9 C26 C25 -177.8(3) . . . . ?
Co1 N3 C4 N1 3.3(5) . . . . ?
Co1 N3 C4 C5 -174.9(4) . . . . ?
Co1 N3 C8 C7 176.2(4) . . . . ?
O2 C23 C24 C25 176.2(5) . . . . ?
O1 C5 C6 C7 -175.7(5) . . . . ?
N6 Co1 C10 N5 3.1(3) . . . . ?
N6 Co1 C10 N4 -177.0(6) . . . . ?
N6 C13 C14 O3 179.0(4) . . . . ?
N6 C13 C14 C15 -1.0(7) . . . . ?
N9 C22 C23 O2 -174.4(4) . . . . ?
N9 C22 C23 C24 4.5(7) . . . . ?
N9 C26 C25 C24 2.4(8) . . . . ?
N3 Co1 C10 N5 -174.1(3) . . . . ?
N3 Co1 C10 N4 5.9(6) . . . . ?
N3 C4 C5 O1 174.5(5) . . . . ?
N3 C4 C5 C6 -3.2(8) . . . . ?
N3 C8 C7 C6 0.5(9) . . . . ?
N7 C22 C23 O2 6.5(7) . . . . ?
N7 C22 C23 C24 -174.7(4) . . . . ?
N7 C21 C20 N8 0.1(5) . . . . ?
N1 C4 C5 O1 -3.5(8) . . . . ?
N1 C4 C5 C6 178.9(5) . . . . ?
N1 C3 C2 N2 1.1(6) . . . . ?
N5 C13 C14 O3 -0.9(7) . . . . ?
N5 C13 C14 C15 179.1(4) . . . . ?
N5 C12 C11 N4 1.1(6) . . . . ?
C22 N9 C26 C25 -0.6(7) . . . . ?
C22 N7 C21 C20 178.1(5) . . . . ?
C22 N7 C19 Co1 0.5(5) . . . . ?
C22 N7 C19 N8 -177.8(4) . . . . ?
C22 C23 C24 C25 -2.5(7) . . . . ?
C16 C15 C14 O3 -179.6(5) . . . . ?
C16 C15 C14 C13 0.4(7) . . . . ?
C17 N6 C13 N5 -179.0(4) . . . . ?
C17 N6 C13 C14 1.1(7) . . . . ?
C17 C16 C15 C14 0.0(8) . . . . ?
C23 C24 C25 C26 -0.6(8) . . . . ?
C21 N7 C22 N9 -174.9(4) . . . . ?
C21 N7 C22 C23 4.3(7) . . . . ?
C21 N7 C19 Co1 179.5(3) . . . . ?
C21 N7 C19 N8 1.2(5) . . . . ?
C4 N3 C8 C7 -1.6(7) . . . . ?
C4 N1 C1 Co1 -8.1(5) . . . . ?
C4 N1 C1 N2 177.0(4) . . . . ?
C4 N1 C3 C2 -176.0(5) . . . . ?
C4 C5 C6 C7 1.9(8) . . . . ?
C20 N8 C19 Co1 -178.6(4) . . . . ?
C20 N8 C19 N7 -1.1(5) . . . . ?
C19 Co1 C10 N5 91.6(4) . . . . ?
C19 Co1 C10 N4 -88.4(6) . . . . ?
C19 N7 C22 N9 3.9(6) . . . . ?
C19 N7 C22 C23 -176.8(4) . . . . ?
C19 N7 C21 C20 -0.8(5) . . . . ?
C19 N8 C20 C21 0.6(5) . . . . ?
C26 N9 C22 N7 176.2(4) . . . . ?
C26 N9 C22 C23 -3.0(7) . . . . ?
C1 Co1 C10 N5 -92.4(4) . . . . ?
C1 Co1 C10 N4 87.6(6) . . . . ?
C1 N1 C4 N3 3.3(6) . . . . ?
C1 N1 C4 C5 -178.5(5) . . . . ?
C1 N1 C3 C2 -2.0(6) . . . . ?
C1 N2 C2 C3 0.2(6) . . . . ?
C13 N6 C17 C16 -0.6(7) . . . . ?
C13 N5 C10 Co1 -2.6(5) . . . . ?
C13 N5 C10 N4 177.5(4) . . . . ?
C13 N5 C12 C11 -177.1(5) . . . . ?
C10 N5 C13 N6 -0.1(6) . . . . ?
C10 N5 C13 C14 179.8(4) . . . . ?
C10 N5 C12 C11 -1.4(6) . . . . ?
C10 N4 C11 C12 -0.5(6) . . . . ?
C15 C16 C17 N6 0.1(7) . . . . ?
C12 N5 C13 N6 175.3(5) . . . . ?
C12 N5 C13 C14 -4.8(8) . . . . ?
C12 N5 C10 Co1 -178.9(3) . . . . ?
C12 N5 C10 N4 1.2(5) . . . . ?
C18 N4 C10 Co1 -0.8(9) . . . . ?
C18 N4 C10 N5 179.2(5) . . . . ?
C18 N4 C11 C12 179.9(5) . . . . ?
C5 C6 C7 C8 -0.7(9) . . . . ?
C8 N3 C4 N1 -178.8(4) . . . . ?
C8 N3 C4 C5 3.1(7) . . . . ?
C3 N1 C4 N3 176.9(5) . . . . ?
C3 N1 C4 C5 -4.9(8) . . . . ?
C3 N1 C1 Co1 176.9(3) . . . . ?
C3 N1 C1 N2 2.1(6) . . . . ?
C27 N8 C20 C21 175.2(4) . . . . ?
C27 N8 C19 Co1 7.2(9) . . . . ?
C27 N8 C19 N7 -175.3(4) . . . . ?
C2 N2 C1 Co1 -173.4(5) . . . . ?
C2 N2 C1 N1 -1.4(6) . . . . ?
C11 N4 C10 Co1 179.6(5) . . . . ?
C11 N4 C10 N5 -0.4(5) . . . . ?
C9 N2 C1 Co1 6.9(10) . . . . ?
C9 N2 C1 N1 178.9(5) . . . . ?
C9 N2 C2 C3 179.9(5) . . . . ?
