#------------------------------------------------------------------------------
#$Date: 2025-10-16 02:09:21 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/09/7250960.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_7250960
loop_
_publ_author_name
'Pal, Sujeet Kumar Pal Kumar'
'Tiwari, Dhananjay'
'Mohan, Madan'
'Husain, Ahmad'
'Kharwar, Ajit Kumar'
_publ_section_title
;
 Regulating the Structural Dimensionality, Gas Sorption and Magnetic
 Behavior of Co(II) Coordination Polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00809C
_journal_year                    2025
_chemical_formula_moiety         'C34 H33 Co2 N3 O9'
_chemical_formula_sum            'C34 H33 Co2 N3 O9'
_chemical_formula_weight         745.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-01
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                114.010(5)
_cell_angle_beta                 102.728(5)
_cell_angle_gamma                91.420(5)
_cell_formula_units_Z            2
_cell_length_a                   8.5731(5)
_cell_length_b                   13.2356(7)
_cell_length_c                   15.4444(8)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    176(100)
_cell_measurement_theta_max      26.9610
_cell_measurement_theta_min      2.5170
_cell_volume                     1548.58(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      176(100)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  40.00   0.50   47.92    --   11.61-105.00  40.00   88
  2  ω    -20.00   5.00   0.50   47.92    --  -11.38 -99.00 150.00   50
  3  ω    -20.00  18.00   0.50   47.92    --  -11.38 -99.00-120.00   76
  4  ω    -57.00 -31.00   0.50   47.92    --  -11.38 -57.00  30.00   52
  5  ω    -23.00   8.00   0.50   47.92    --  -11.38 -99.00-180.00   62
  6  ω    -76.00  -4.00   0.50   47.92    --  -11.38 -38.00 -90.00  144
  7  ω    -20.00  13.00   0.50   47.92    --  -11.38 -99.00  90.00   66
  8  ω    -23.00   2.00   0.50   47.92    --  -11.38 -99.00 120.00   50
  9  ω    -73.00   5.00   0.50   47.92    --  -11.38 -57.00-180.00  156
 10  ω    -58.00 -14.00   0.50   47.92    --   11.61 -19.00 150.00   88
 11  ω    -59.00 -19.00   0.50   47.92    --   11.61 -19.00-180.00   80
 12  ω    -55.00  -5.00   0.50   47.92    --   11.61 -19.00  60.00  100
 13  ω    -49.00  32.00   0.50   47.92    --   11.61 -57.00  90.00  162
 14  ω    -19.00  46.00   0.50   47.92    --   11.61 -99.00  60.00  130
 15  ω     20.00  45.00   0.50   47.92    --   11.61-125.00 120.00   50
 16  ω      5.00  46.00   0.50   47.92    --   11.61 -99.00 -30.00   82
 17  ω    -22.00   3.00   0.50   47.92    --   11.61 -19.00 -30.00   50
 18  ω     35.00  60.00   0.50   47.92    --   11.61-125.00  90.00   50
 19  ω     -2.00  25.00   0.50   47.92    --   11.61  38.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470813000
_diffrn_orient_matrix_UB_12      0.0160849000
_diffrn_orient_matrix_UB_13      0.0347559000
_diffrn_orient_matrix_UB_21      -0.0175540000
_diffrn_orient_matrix_UB_22      0.0469247000
_diffrn_orient_matrix_UB_23      -0.0098627000
_diffrn_orient_matrix_UB_31      -0.0692110000
_diffrn_orient_matrix_UB_32      -0.0322308000
_diffrn_orient_matrix_UB_33      -0.0373404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18461
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.253
_diffrn_reflns_theta_min         2.456
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.83a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.621
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0884
_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)+(0.1341P)²+9.4884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4494
_reflns_number_total             6174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00809c2.cif
_cod_data_source_block           CP-2
_cod_original_cell_volume        1548.57(16)
_cod_database_code               7250960
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N H O Cl Co'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.805
_reflns_odcompleteness_completeness 95.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B), C11(H11A,
 H11B), C10(H10A,H10B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C13(H13), C14(H14), C19(H19), C26(H26), C16(H16), C29(H29),
 C17(H17), C33(H33), C24(H24), C25(H25), C30(H30), C21(H21), C32(H32)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.708
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 1.04650(11) -0.05652(7) 0.91653(6) 0.0229(3) Uani 1 1 d . . . . .
Co1 Co 0.53670(11) 0.48990(7) 0.91859(6) 0.0223(3) Uani 1 1 d . . . . .
O7 O 0.7329(5) -0.0011(4) 0.9907(3) 0.0265(10) Uani 1 1 d . . . . .
O1 O 0.5315(6) 0.3210(4) 0.8687(3) 0.0289(11) Uani 1 1 d . . . . .
O3 O 0.2970(5) 0.4648(4) 0.8532(3) 0.0248(10) Uani 1 1 d . . . . .
O8 O 0.8069(5) -0.0975(4) 0.8531(3) 0.0253(10) Uani 1 1 d . . . . .
O4 O 0.2400(5) 0.4894(4) 0.9946(3) 0.0249(10) Uani 1 1 d . . . . .
O2 O 0.4762(6) 0.3429(4) 1.0089(3) 0.0277(11) Uani 1 1 d . . . . .
O6 O 0.0486(6) 0.0663(4) 0.8693(4) 0.0302(11) Uani 1 1 d . . . . .
O5 O -0.0203(6) 0.1574(4) 1.0093(4) 0.0299(11) Uani 1 1 d . . . . .
N1 N 0.6108(7) 0.5131(5) 0.8091(4) 0.0221(12) Uani 1 1 d . . . . .
O9 O 0.7561(8) 1.0784(4) 0.4462(4) 0.0414(14) Uani 1 1 d . . . . .
N3 N 0.8813(7) 0.1853(5) 0.1914(4) 0.0228(12) Uani 1 1 d . . . . .
N2 N 0.7496(7) 0.4642(5) 0.4968(4) 0.0238(12) Uani 1 1 d . . . . .
C1 C 0.4966(8) 0.2824(5) 0.9253(5) 0.0222(14) Uani 1 1 d . . . . .
C6 C 0.7019(8) -0.0603(5) 0.9011(5) 0.0216(13) Uani 1 1 d . . . . .
C7 C 0.1994(8) 0.4717(5) 0.9056(5) 0.0239(14) Uani 1 1 d . . . . .
C20 C 0.7612(8) 0.6725(6) 0.4864(5) 0.0240(14) Uani 1 1 d . . . . .
C28 C 0.7652(8) 0.7814(6) 0.4790(5) 0.0269(15) Uani 1 1 d . . . . .
C27 C 0.8695(8) 0.2833(6) 0.3576(5) 0.0248(14) Uani 1 1 d . . . . .
H27 H 0.885773 0.284374 0.420889 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6878(8) 0.5432(6) 0.6539(5) 0.0224(14) Uani 1 1 d . . . . .
C13 C 0.6762(8) 0.6119(6) 0.8210(5) 0.0246(14) Uani 1 1 d . . . . .
H13 H 0.695927 0.672403 0.883937 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5264(8) -0.0877(6) 0.8436(5) 0.0266(15) Uani 1 1 d . . . . .
H5A H 0.456709 -0.058777 0.889384 0.032 Uiso 1 1 calc R U . . .
H5B H 0.497869 -0.169687 0.808458 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0197(8) 0.4522(6) 0.8579(5) 0.0252(14) Uani 1 1 d . . . . .
H8A H -0.005832 0.503049 0.825612 0.030 Uiso 1 1 calc R U . . .
H8B H -0.040892 0.469460 0.908789 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7167(8) 0.6308(6) 0.7465(5) 0.0256(14) Uani 1 1 d . . . . .
H14 H 0.763478 0.702548 0.758363 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7839(8) 0.4761(6) 0.4208(5) 0.0228(14) Uani 1 1 d . . . . .
C19 C 0.7249(8) 0.6604(6) 0.5658(5) 0.0257(15) Uani 1 1 d . . . . .
H19 H 0.701916 0.722831 0.617646 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0067(8) 0.1509(6) 0.9304(5) 0.0277(15) Uani 1 1 d . . . . .
C23 C 0.8134(8) 0.3736(6) 0.3412(5) 0.0230(14) Uani 1 1 d . . . . .
C26 C 0.9008(8) 0.1934(6) 0.2827(5) 0.0271(15) Uani 1 1 d . . . . .
H26 H 0.938760 0.133053 0.295924 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6222(8) 0.4401(6) 0.6420(5) 0.0255(14) Uani 1 1 d . . . . .
H16 H 0.602867 0.377902 0.580116 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7668(10) 0.8802(6) 0.5587(5) 0.0325(16) Uani 1 1 d . . . . .
H29 H 0.771326 0.878849 0.620263 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4759(8) 0.1588(6) 0.8951(5) 0.0271(15) Uani 1 1 d . . . . .
H2A H 0.359007 0.132024 0.873563 0.033 Uiso 1 1 calc R U . . .
H2B H 0.521245 0.144958 0.953445 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7610(8) 0.9845(6) 0.4633(5) 0.0273(15) Uani 1 1 d . . . . .
C17 C 0.5853(8) 0.4277(6) 0.7194(5) 0.0255(14) Uani 1 1 d . . . . .
H17 H 0.540086 0.356471 0.709637 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5535(8) 0.0893(6) 0.8137(5) 0.0272(15) Uani 1 1 d . . . . .
H3A H 0.671970 0.101697 0.840343 0.033 Uiso 1 1 calc R U . . .
H3B H 0.529416 0.115546 0.761223 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7640(9) 0.7867(6) 0.3898(5) 0.0297(16) Uani 1 1 d . . . . .
H33 H 0.763471 0.720190 0.333736 0.036 Uiso 1 1 calc R U . . .
C9 C -0.0332(9) 0.3319(6) 0.7823(5) 0.0292(15) Uani 1 1 d . . . . .
H9A H 0.002872 0.322002 0.722977 0.035 Uiso 1 1 calc R U . . .
H9B H -0.152467 0.318352 0.763321 0.035 Uiso 1 1 calc R U . . .
C11 C -0.0151(8) 0.2519(6) 0.9081(5) 0.0273(15) Uani 1 1 d . . . . .
H11A H -0.129557 0.264597 0.901617 0.033 Uiso 1 1 calc R U . . .
H11B H 0.050275 0.317995 0.964700 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7859(8) 0.3641(6) 0.2458(5) 0.0267(15) Uani 1 1 d . . . . .
H24 H 0.743095 0.421962 0.230266 0.032 Uiso 1 1 calc R U . . .
C25 C 0.8207(9) 0.2710(6) 0.1741(5) 0.0266(15) Uani 1 1 d . . . . .
H25 H 0.801529 0.266330 0.109578 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0312(9) 0.2437(6) 0.8166(5) 0.0284(15) Uani 1 1 d . . . . .
H10A H -0.010874 0.168653 0.763413 0.034 Uiso 1 1 calc R U . . .
H10B H 0.150276 0.252201 0.829537 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4963(9) -0.0356(6) 0.7692(5) 0.0289(15) Uani 1 1 d . . . . .
H4A H 0.551933 -0.074602 0.717350 0.035 Uiso 1 1 calc R U . . .
H4B H 0.379302 -0.048466 0.737873 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7618(9) 0.9821(6) 0.5517(5) 0.0309(16) Uani 1 1 d . . . . .
H30 H 0.759072 1.048569 0.607030 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7225(8) 0.5568(6) 0.5687(5) 0.0240(14) Uani 1 1 d . . . . .
C21 C 0.7920(8) 0.5769(6) 0.4135(5) 0.0272(15) Uani 1 1 d . . . . .
H21 H 0.818639 0.580639 0.358195 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7634(10) 0.8872(6) 0.3828(6) 0.0337(17) Uani 1 1 d . . . . .
H32 H 0.764756 0.889622 0.322340 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7219(13) 1.1758(7) 0.5189(7) 0.049(2) Uani 1 1 d . . . . .
H34A H 0.714476 1.235004 0.496091 0.074 Uiso 1 1 calc R U . . .
H34B H 0.808151 1.199856 0.579248 0.074 Uiso 1 1 calc R U . . .
H34C H 0.619135 1.159997 0.531779 0.074 Uiso 1 1 calc R U . . .
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
O7 Co2 Co2 81.82(14) 2_757 2_757 ?
O7 Co2 O8 166.26(19) 2_757 . ?
O7 Co2 O6 93.8(2) 2_757 1_655 ?
O7 Co2 O5 86.2(2) 2_757 2_657 ?
O7 Co2 N3 96.1(2) 2_757 2_756 ?
O8 Co2 Co2 84.49(14) . 2_757 ?
O8 Co2 O6 89.4(2) . 1_655 ?
O8 Co2 O5 87.6(2) . 2_657 ?
O8 Co2 N3 96.3(2) . 2_756 ?
O6 Co2 Co2 98.66(15) 1_655 2_757 ?
O6 Co2 O5 166.6(2) 1_655 2_657 ?
O6 Co2 N3 101.9(2) 1_655 2_756 ?
O5 Co2 Co2 68.03(14) 2_657 2_757 ?
N3 Co2 Co2 159.46(17) 2_756 2_757 ?
N3 Co2 O5 91.5(2) 2_756 2_657 ?
O1 Co1 Co1 92.69(15) . 2_667 ?
O1 Co1 O2 168.2(2) . 2_667 ?
O1 Co1 N1 100.0(2) . . ?
O3 Co1 Co1 88.69(14) . 2_667 ?
O3 Co1 O1 88.38(19) . . ?
O3 Co1 O2 89.78(19) . 2_667 ?
O3 Co1 N1 95.6(2) . . ?
O4 Co1 Co1 79.92(14) 2_667 2_667 ?
O4 Co1 O1 89.72(19) 2_667 . ?
O4 Co1 O3 168.35(19) 2_667 . ?
O4 Co1 O2 89.7(2) 2_667 2_667 ?
O4 Co1 N1 96.1(2) 2_667 . ?
O2 Co1 Co1 75.65(14) 2_667 2_667 ?
O2 Co1 N1 91.8(2) 2_667 . ?
N1 Co1 Co1 166.75(17) . 2_667 ?
C6 O7 Co2 126.6(4) . 2_757 ?
C1 O1 Co1 114.2(4) . . ?
C7 O3 Co1 117.7(4) . . ?
C6 O8 Co2 122.1(4) . . ?
C7 O4 Co1 128.9(4) . 2_667 ?
C1 O2 Co1 133.6(4) . 2_667 ?
C12 O6 Co2 107.9(4) . 1_455 ?
C12 O5 Co2 140.7(5) . 2_657 ?
C13 N1 Co1 122.6(4) . . ?
C13 N1 C17 117.5(6) . . ?
C17 N1 Co1 119.8(5) . . ?
C31 O9 C34 117.5(6) . . ?
C26 N3 Co2 122.9(5) . 2_756 ?
C26 N3 C25 116.5(6) . . ?
C25 N3 Co2 120.4(4) . 2_756 ?
C22 N2 C18 116.6(6) . . ?
O1 C1 O2 123.5(6) . . ?
O1 C1 C2 120.3(6) . . ?
O2 C1 C2 116.2(6) . . ?
O7 C6 O8 124.8(6) . . ?
O7 C6 C5 117.9(6) . . ?
O8 C6 C5 117.3(6) . . ?
O3 C7 C8 118.5(6) . . ?
O4 C7 O3 124.7(6) . . ?
O4 C7 C8 116.8(6) . . ?
C19 C20 C28 122.3(6) . . ?
C21 C20 C28 121.4(6) . . ?
C21 C20 C19 116.3(6) . . ?
C29 C28 C20 121.4(7) . . ?
C29 C28 C33 117.6(7) . . ?
C33 C28 C20 121.0(6) . . ?
C23 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C23 119.8(6) . . ?
C14 C15 C18 122.5(6) . . ?
C16 C15 C14 117.6(6) . . ?
C16 C15 C18 119.9(6) . . ?
N1 C13 H13 118.3 . . ?
N1 C13 C14 123.5(6) . . ?
C14 C13 H13 118.3 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 C4 110.7(6) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.1(5) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C15 C14 H14 120.6 . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14 120.6 . . ?
N2 C22 C23 116.6(6) . . ?
N2 C22 C21 123.5(6) . . ?
C21 C22 C23 119.9(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
O6 C12 O5 124.4(7) . . ?
O6 C12 C11 118.5(6) . . ?
O5 C12 C11 117.1(6) . . ?
C27 C23 C22 122.4(6) . . ?
C24 C23 C27 116.9(6) . . ?
C24 C23 C22 120.7(6) . . ?
N3 C26 C27 123.8(6) . . ?
N3 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(7) . . ?
C30 C29 H29 119.0 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C3 116.0(6) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
O9 C31 C30 124.9(6) . . ?
O9 C31 C32 114.8(6) . . ?
C30 C31 C32 120.3(7) . . ?
N1 C17 C16 122.4(6) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.7(6) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.7(7) . . ?
C32 C33 H33 119.6 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.8(6) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C10 C11 C12 115.2(6) . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
N3 C25 C24 123.0(6) . . ?
N3 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 C9 113.2(6) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 C5 114.3(6) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.9(6) . . ?
C31 C30 H30 120.6 . . ?
N2 C18 C15 116.1(6) . . ?
N2 C18 C19 123.3(6) . . ?
C19 C18 C15 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
O9 C34 H34A 109.5 . . ?
O9 C34 H34B 109.5 . . ?
O9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 Co2 2.7107(17) 2_757 ?
Co2 O7 2.014(5) 2_757 ?
Co2 O8 2.024(5) . ?
Co2 O6 2.036(5) 1_655 ?
Co2 O5 2.119(5) 2_657 ?
Co2 N3 2.065(6) 2_756 ?
Co1 Co1 2.6360(18) 2_667 ?
Co1 O1 2.043(5) . ?
Co1 O3 2.033(5) . ?
Co1 O4 2.021(4) 2_667 ?
Co1 O2 2.053(5) 2_667 ?
Co1 N1 2.060(5) . ?
O7 C6 1.244(8) . ?
O1 C1 1.259(8) . ?
O3 C7 1.267(8) . ?
O8 C6 1.273(8) . ?
O4 C7 1.260(8) . ?
O2 C1 1.267(8) . ?
O6 C12 1.257(8) . ?
O5 C12 1.259(9) . ?
N1 C13 1.334(9) . ?
N1 C17 1.350(8) . ?
O9 C31 1.371(8) . ?
O9 C34 1.412(9) . ?
N3 C26 1.341(9) . ?
N3 C25 1.357(9) . ?
N2 C22 1.337(9) . ?
N2 C18 1.345(8) . ?
C1 C2 1.501(9) . ?
C6 C5 1.519(9) . ?
C7 C8 1.519(9) . ?
C20 C28 1.491(10) . ?
C20 C19 1.397(10) . ?
C20 C21 1.388(10) . ?
C28 C29 1.382(10) . ?
C28 C33 1.405(10) . ?
C27 H27 0.9500 . ?
C27 C23 1.395(9) . ?
C27 C26 1.363(10) . ?
C15 C14 1.389(9) . ?
C15 C16 1.387(10) . ?
C15 C18 1.488(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.544(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.524(10) . ?
C14 H14 0.9500 . ?
C22 C23 1.488(9) . ?
C22 C21 1.387(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(9) . ?
C12 C11 1.516(10) . ?
C23 C24 1.392(9) . ?
C26 H26 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.371(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(10) . ?
C31 C30 1.379(10) . ?
C31 C32 1.383(10) . ?
C17 H17 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.378(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.534(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.514(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(9) . ?
C25 H25 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C30 H30 0.9500 . ?
C21 H21 0.9500 . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O7 C6 O8 2.3(9) 2_757 . . . ?
Co2 O7 C6 C5 -175.9(4) 2_757 . . . ?
Co2 O8 C6 O7 -3.9(9) . . . . ?
Co2 O8 C6 C5 174.2(4) . . . . ?
Co2 O6 C12 O5 4.3(9) 1_455 . . . ?
Co2 O6 C12 C11 -175.0(5) 1_455 . . . ?
Co2 O5 C12 O6 -9.3(12) 2_657 . . . ?
Co2 O5 C12 C11 170.0(5) 2_657 . . . ?
Co2 N3 C26 C27 173.0(5) 2_756 . . . ?
Co2 N3 C25 C24 -173.3(5) 2_756 . . . ?
Co1 O1 C1 O2 -4.3(8) . . . . ?
Co1 O1 C1 C2 175.4(5) . . . . ?
Co1 O3 C7 O4 -2.4(9) . . . . ?
Co1 O3 C7 C8 -179.5(4) . . . . ?
Co1 O4 C7 O3 -0.9(10) 2_667 . . . ?
Co1 O4 C7 C8 176.2(4) 2_667 . . . ?
Co1 O2 C1 O1 7.7(10) 2_667 . . . ?
Co1 O2 C1 C2 -172.0(4) 2_667 . . . ?
Co1 N1 C13 C14 -175.5(5) . . . . ?
Co1 N1 C17 C16 175.6(5) . . . . ?
O7 C6 C5 C4 115.3(7) . . . . ?
O1 C1 C2 C3 20.3(9) . . . . ?
O3 C7 C8 C9 66.1(8) . . . . ?
O8 C6 C5 C4 -63.0(8) . . . . ?
O4 C7 C8 C9 -111.2(7) . . . . ?
O2 C1 C2 C3 -160.0(6) . . . . ?
O6 C12 C11 C10 -5.3(9) . . . . ?
O5 C12 C11 C10 175.4(6) . . . . ?
N1 C13 C14 C15 0.3(10) . . . . ?
O9 C31 C30 C29 179.9(7) . . . . ?
O9 C31 C32 C33 -178.2(7) . . . . ?
N2 C22 C23 C27 -26.2(9) . . . . ?
N2 C22 C23 C24 153.9(6) . . . . ?
N2 C22 C21 C20 -1.0(10) . . . . ?
C1 C2 C3 C4 -166.2(6) . . . . ?
C6 C5 C4 C3 -52.8(8) . . . . ?
C7 C8 C9 C10 46.4(8) . . . . ?
C20 C28 C29 C30 -176.5(7) . . . . ?
C20 C28 C33 C32 178.3(7) . . . . ?
C20 C19 C18 N2 -1.8(10) . . . . ?
C20 C19 C18 C15 178.6(6) . . . . ?
C28 C20 C19 C18 179.8(6) . . . . ?
C28 C20 C21 C22 -178.5(6) . . . . ?
C28 C29 C30 C31 -2.3(12) . . . . ?
C28 C33 C32 C31 -1.2(12) . . . . ?
C27 C23 C24 C25 -2.8(10) . . . . ?
C15 C16 C17 N1 -0.2(10) . . . . ?
C13 N1 C17 C16 -0.8(9) . . . . ?
C8 C9 C10 C11 57.6(8) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
C14 C15 C18 N2 155.1(6) . . . . ?
C14 C15 C18 C19 -25.2(10) . . . . ?
C22 N2 C18 C15 -178.8(6) . . . . ?
C22 N2 C18 C19 1.6(10) . . . . ?
C22 C23 C24 C25 177.1(6) . . . . ?
C19 C20 C28 C29 13.8(10) . . . . ?
C19 C20 C28 C33 -164.8(7) . . . . ?
C19 C20 C21 C22 0.8(10) . . . . ?
C12 C11 C10 C9 164.8(6) . . . . ?
C23 C27 C26 N3 0.1(11) . . . . ?
C23 C22 C21 C20 178.6(6) . . . . ?
C23 C24 C25 N3 0.3(11) . . . . ?
C26 N3 C25 C24 2.4(10) . . . . ?
C26 C27 C23 C22 -177.2(6) . . . . ?
C26 C27 C23 C24 2.7(10) . . . . ?
C16 C15 C14 C13 -1.3(9) . . . . ?
C16 C15 C18 N2 -25.7(9) . . . . ?
C16 C15 C18 C19 154.0(6) . . . . ?
C29 C28 C33 C32 -0.3(11) . . . . ?
C2 C3 C4 C5 -58.4(8) . . . . ?
C17 N1 C13 C14 0.8(10) . . . . ?
C33 C28 C29 C30 2.1(11) . . . . ?
C25 N3 C26 C27 -2.6(10) . . . . ?
C30 C31 C32 C33 1.1(12) . . . . ?
C18 N2 C22 C23 -179.8(6) . . . . ?
C18 N2 C22 C21 -0.2(10) . . . . ?
C18 C15 C14 C13 177.9(6) . . . . ?
C18 C15 C16 C17 -178.0(6) . . . . ?
C21 C20 C28 C29 -166.9(7) . . . . ?
C21 C20 C28 C33 14.5(10) . . . . ?
C21 C20 C19 C18 0.5(10) . . . . ?
C21 C22 C23 C27 154.1(7) . . . . ?
C21 C22 C23 C24 -25.8(10) . . . . ?
C32 C31 C30 C29 0.6(11) . . . . ?
C34 O9 C31 C30 -11.4(11) . . . . ?
C34 O9 C31 C32 167.9(7) . . . . ?
