#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:17:11 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303709 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/09/7250961.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_7250961
loop_
_publ_author_name
'Pal, Sujeet 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_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7399
_journal_page_last               7407
_journal_paper_doi               10.1039/D5CE00809C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C60 H50 Co4 N6 O18'
_chemical_formula_sum            'C60 H50 Co4 N6 O18'
_chemical_formula_weight         1378.78
_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   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                90
_cell_angle_beta                 94.163(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8851(3)
_cell_length_b                   14.5259(7)
_cell_length_c                   27.3637(12)
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.4310
_cell_measurement_theta_min      2.6320
_cell_volume                     2729.5(2)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  68.00   0.50   12.66    --   11.61-153.00  65.00   78
  2  ω      9.00  34.00   0.50   12.66    --   11.61-121.00-135.00   50
  3  ω    -80.00 -36.00   0.50   12.66    --  -11.38 -77.00 120.00   88
  4  ω    -77.00 -18.00   0.50   12.66    --  -11.38 -38.00 -90.00  118
  5  ω    -21.00   6.00   0.50   12.66    --  -11.38 -99.00   0.00   54
  6  ω    -23.00  16.00   0.50   12.66    --  -11.38 -99.00 -60.00   78
  7  ω    -13.00  21.00   0.50   12.66    --  -11.38 -99.00-150.00   68
  8  ω    -25.00  13.00   0.50   12.66    --  -11.38 -77.00 120.00   76
  9  ω     -4.00  23.00   0.50   12.66    --  -11.38 -99.00  60.00   54
 10  ω    -63.00   3.00   0.50   12.66    --  -11.38 -38.00  90.00  132
 11  ω    -38.00  -5.00   0.50   12.66    --   11.61 -19.00 120.00   66
 12  ω    -49.00 -24.00   0.50   12.66    --   11.61 -19.00-120.00   50
;
_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      -0.0731483000
_diffrn_orient_matrix_UB_12      -0.0033448000
_diffrn_orient_matrix_UB_13      -0.0195494000
_diffrn_orient_matrix_UB_21      0.0125820000
_diffrn_orient_matrix_UB_22      -0.0484543000
_diffrn_orient_matrix_UB_23      -0.0004687000
_diffrn_orient_matrix_UB_31      -0.0717626000
_diffrn_orient_matrix_UB_32      -0.0051128000
_diffrn_orient_matrix_UB_33      0.0171326000
_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  0.0588
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19085
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.642
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82237
_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            green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+16.8077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2307
_reflns_number_total             5471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00809c2.cif
_cod_data_source_block           CP-1
_cod_depositor_comments
'Adding full bibliography for 7250959--7250961.cif.'
_cod_database_code               7250961
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O 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.
;
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.823
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 0.4775(2) 0.18541(9) 0.78472(5) 0.0309(4) Uani 1 1 d . U . . .
Co2 Co 0.5225(2) 0.31444(9) 0.71518(5) 0.0311(4) Uani 1 1 d . U . . .
O1 O 0.2893(11) 0.2819(4) 0.8077(2) 0.047(2) Uani 1 1 d . U . . .
O2 O 0.3222(10) 0.3855(4) 0.7493(2) 0.0422(18) Uani 1 1 d . U . . .
O3 O 0.3033(10) 0.2432(4) 0.6754(2) 0.0399(18) Uani 1 1 d . U . . .
O4 O 0.2572(11) 0.1440(4) 0.7351(2) 0.0437(18) Uani 1 1 d . U . . .
O5 O -0.2830(11) 0.2189(5) 0.6923(2) 0.048(2) Uani 1 1 d . U . . .
O6 O -0.3230(10) 0.1141(4) 0.7495(2) 0.0391(18) Uani 1 1 d . U . . .
O7 O -0.3059(11) 0.2548(4) 0.8245(2) 0.047(2) Uani 1 1 d . U . . .
O8 O -0.2611(11) 0.3556(5) 0.7648(2) 0.049(2) Uani 1 1 d . U . . .
O9 O 0.7637(17) 1.1126(4) 0.5064(4) 0.108(3) Uani 1 1 d . U . . .
N1 N 0.5826(11) 0.4039(5) 0.6602(3) 0.031(2) Uani 1 1 d . U . . .
N2 N 0.9188(11) 0.4034(5) 0.3398(2) 0.0276(19) Uani 1 1 d . U . . .
N3 N 0.7491(15) 0.5306(3) 0.4997(3) 0.0278(11) Uani 1 1 d . U . . .
C1 C 0.2435(14) 0.3572(7) 0.7862(3) 0.030(2) Uani 1 1 d . U . . .
C2 C 0.0971(14) 0.4153(6) 0.8098(3) 0.035(2) Uani 1 1 d . U . . .
H2A H 0.166562 0.457388 0.832417 0.042 Uiso 1 1 calc R U . . .
H2B H 0.027929 0.452164 0.784635 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0496(13) 0.3641(6) 0.8371(3) 0.031(2) Uani 1 1 d . U . . .
H3A H 0.017580 0.315996 0.856217 0.037 Uiso 1 1 calc R U . . .
H3B H -0.103969 0.406311 0.859997 0.037 Uiso 1 1 calc R U . . .
C4 C -0.2132(15) 0.3214(7) 0.8065(4) 0.033(2) Uani 1 1 d . U . . .
C5 C 0.2198(14) 0.1769(7) 0.6941(4) 0.030(2) Uani 1 1 d . U . . .
C6 C 0.0532(15) 0.1332(6) 0.6624(3) 0.037(2) Uani 1 1 d . U . . .
H6A H 0.107974 0.090394 0.639935 0.044 Uiso 1 1 calc R U . . .
H6B H -0.012874 0.181152 0.642952 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0983(14) 0.0818(6) 0.6906(3) 0.030(2) Uani 1 1 d . U . . .
H7A H -0.166068 0.038077 0.668637 0.037 Uiso 1 1 calc R U . . .
H7B H -0.031102 0.047152 0.716984 0.037 Uiso 1 1 calc R U . . .
C8 C -0.2475(14) 0.1444(6) 0.7120(4) 0.030(2) Uani 1 1 d . U . . .
C9 C 0.5867(14) 0.4950(6) 0.6650(3) 0.030(2) Uani 1 1 d . U . . .
H9 H 0.564918 0.519751 0.695448 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6218(13) 0.5553(6) 0.6273(3) 0.027(2) Uani 1 1 d . U . . .
H10 H 0.621169 0.618590 0.632308 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6575(14) 0.5192(6) 0.5821(3) 0.027(2) Uani 1 1 d . U . . .
C12 C 0.6522(15) 0.4239(6) 0.5769(3) 0.033(2) Uani 1 1 d . U . . .
H12 H 0.672213 0.397146 0.546858 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6174(15) 0.3698(6) 0.6163(3) 0.036(3) Uani 1 1 d . U . . .
H13 H 0.617987 0.306228 0.612270 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7021(13) 0.5782(6) 0.5396(3) 0.027(2) Uani 1 1 d . U . . .
C15 C 0.6945(14) 0.6731(6) 0.5399(3) 0.032(2) Uani 1 1 d . U . . .
H15 H 0.653346 0.703669 0.567137 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7472(19) 0.7227(4) 0.5002(4) 0.0330(14) Uani 1 1 d . U . . .
C17 C 0.8042(14) 0.6734(6) 0.4593(3) 0.033(2) Uani 1 1 d . U . . .
H17 H 0.843676 0.704043 0.431886 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8000(14) 0.5770(6) 0.4610(3) 0.027(2) Uani 1 1 d . U . . .
C19 C 0.8457(14) 0.5194(6) 0.4184(3) 0.025(2) Uani 1 1 d . U . . .
C20 C 0.8470(14) 0.4236(6) 0.4231(3) 0.031(2) Uani 1 1 d . U . . .
H20 H 0.822788 0.396737 0.452945 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8836(13) 0.3691(6) 0.3840(3) 0.030(2) Uani 1 1 d . U . . .
H21 H 0.884178 0.305604 0.388204 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9157(15) 0.4955(6) 0.3344(3) 0.032(3) Uani 1 1 d . U . . .
H22 H 0.940536 0.520407 0.304188 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8778(15) 0.5538(6) 0.3715(3) 0.032(3) Uani 1 1 d . U . . .
H23 H 0.873017 0.616882 0.365880 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7445(18) 0.8255(4) 0.5010(4) 0.0346(15) Uani 1 1 d . U . . .
C25 C 0.6992(18) 0.8771(7) 0.4573(4) 0.054(3) Uani 1 1 d . U . . .
H25 H 0.664140 0.846411 0.428210 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7068(18) 0.9717(7) 0.4578(4) 0.056(3) Uani 1 1 d . U . . .
H26 H 0.682020 1.004974 0.428991 0.068 Uiso 1 1 calc R U . . .
C27 C 0.753(2) 1.0172(5) 0.5024(5) 0.058(2) Uani 1 1 d . U . . .
C28 C 0.7943(19) 0.9686(7) 0.5433(4) 0.057(3) Uani 1 1 d . U . . .
H28 H 0.828176 0.999317 0.572534 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7876(15) 0.8718(6) 0.5430(3) 0.039(2) Uani 1 1 d . U . . .
H29 H 0.813256 0.839433 0.572092 0.047 Uiso 1 1 calc R U . . .
C30 C 0.741(2) 1.1656(9) 0.4714(6) 0.124(6) Uani 1 1 d . U . . .
H30A H 0.838638 1.153578 0.448771 0.186 Uiso 1 1 calc R U . . .
H30B H 0.753577 1.227941 0.482830 0.186 Uiso 1 1 calc R U . . .
H30C H 0.614309 1.156703 0.455173 0.186 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
O1 Co1 Co2 81.29(18) . . ?
O1 Co1 O4 87.1(3) . . ?
O1 Co1 O7 87.3(3) . 1_655 ?
O1 Co1 N2 92.4(3) . 4_566 ?
O4 Co1 Co2 81.65(18) . . ?
O6 Co1 Co2 84.42(17) 1_655 . ?
O6 Co1 O1 165.7(3) 1_655 . ?
O6 Co1 O4 91.7(3) 1_655 . ?
O6 Co1 O7 90.7(3) 1_655 1_655 ?
O6 Co1 N2 101.9(3) 1_655 4_566 ?
O7 Co1 Co2 85.22(18) 1_655 . ?
O7 Co1 O4 166.4(3) 1_655 . ?
N2 Co1 Co2 173.7(2) 4_566 . ?
N2 Co1 O4 97.2(3) 4_566 . ?
N2 Co1 O7 95.4(3) 4_566 1_655 ?
O2 Co2 Co1 84.93(17) . . ?
O2 Co2 O3 90.2(3) . . ?
O2 Co2 O5 166.7(3) . 1_655 ?
O2 Co2 O8 91.9(3) . 1_655 ?
O2 Co2 N1 101.4(3) . . ?
O3 Co2 Co1 84.69(17) . . ?
O5 Co2 Co1 81.76(18) 1_655 . ?
O5 Co2 O3 88.2(3) 1_655 . ?
O8 Co2 Co1 81.36(19) 1_655 . ?
O8 Co2 O3 165.7(3) 1_655 . ?
O8 Co2 O5 86.5(3) 1_655 1_655 ?
O8 Co2 N1 97.3(3) 1_655 . ?
N1 Co2 Co1 173.6(2) . . ?
N1 Co2 O3 96.2(3) . . ?
N1 Co2 O5 91.9(3) . 1_655 ?
C1 O1 Co1 126.2(6) . . ?
C1 O2 Co2 124.0(6) . . ?
C5 O3 Co2 120.5(6) . . ?
C5 O4 Co1 125.8(7) . . ?
C8 O5 Co2 125.1(7) . 1_455 ?
C8 O6 Co1 123.0(6) . 1_455 ?
C4 O7 Co1 122.2(7) . 1_455 ?
C4 O8 Co2 128.1(7) . 1_455 ?
C30 O9 C27 124.1(14) . . ?
C9 N1 Co2 124.1(6) . . ?
C9 N1 C13 117.0(8) . . ?
C13 N1 Co2 118.9(6) . . ?
C21 N2 Co1 119.1(6) . 4_665 ?
C22 N2 Co1 123.4(6) . 4_665 ?
C22 N2 C21 117.5(8) . . ?
C18 N3 C14 118.6(5) . . ?
O1 C1 C2 115.9(8) . . ?
O2 C1 O1 123.4(9) . . ?
O2 C1 C2 120.5(9) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 115.8(8) . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 115.9(8) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
O7 C4 C3 118.5(9) . . ?
O8 C4 O7 122.6(10) . . ?
O8 C4 C3 118.7(9) . . ?
O3 C5 C6 115.9(9) . . ?
O4 C5 O3 127.0(10) . . ?
O4 C5 C6 117.1(9) . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C5 C6 C7 115.3(7) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.9(8) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
O5 C8 O6 125.7(9) . . ?
O5 C8 C7 118.5(9) . . ?
O6 C8 C7 115.8(8) . . ?
N1 C9 H9 118.1 . . ?
N1 C9 C10 123.9(9) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.5(9) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 C12 117.6(9) . . ?
C10 C11 C14 122.5(8) . . ?
C12 C11 C14 119.9(8) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(9) . . ?
C13 C12 H12 120.1 . . ?
N1 C13 C12 123.2(9) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N3 C14 C11 114.1(8) . . ?
N3 C14 C15 121.8(8) . . ?
C15 C14 C11 124.0(8) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 117.8(6) . . ?
C15 C16 C24 120.6(10) . . ?
C17 C16 C24 121.7(9) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.3(8) . . ?
C18 C17 H17 120.8 . . ?
N3 C18 C17 122.8(8) . . ?
N3 C18 C19 115.1(8) . . ?
C17 C18 C19 122.1(8) . . ?
C20 C19 C18 119.2(8) . . ?
C20 C19 C23 115.9(8) . . ?
C23 C19 C18 124.8(9) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(9) . . ?
C21 C20 H20 119.9 . . ?
N2 C21 C20 123.0(9) . . ?
N2 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
N2 C22 H22 118.7 . . ?
N2 C22 C23 122.6(9) . . ?
C23 C22 H22 118.7 . . ?
C19 C23 H23 119.7 . . ?
C22 C23 C19 120.7(9) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C16 121.0(11) . . ?
C29 C24 C16 120.7(11) . . ?
C29 C24 C25 118.3(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(10) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(10) . . ?
C27 C26 H26 120.5 . . ?
O9 C27 C26 123.0(12) . . ?
C28 C27 O9 117.0(13) . . ?
C28 C27 C26 120.0(7) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(11) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 120.6(9) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Co1 Co2 2.7047(12) . ?
Co1 O1 2.039(7) . ?
Co1 O4 2.050(7) . ?
Co1 O6 2.020(6) 1_655 ?
Co1 O7 2.048(7) 1_655 ?
Co1 N2 2.046(7) 4_566 ?
Co2 O2 2.007(7) . ?
Co2 O3 2.073(7) . ?
Co2 O5 2.058(7) 1_655 ?
Co2 O8 2.031(7) 1_655 ?
Co2 N1 2.053(7) . ?
O1 C1 1.271(10) . ?
O2 C1 1.249(10) . ?
O3 C5 1.250(10) . ?
O4 C5 1.230(10) . ?
O5 C8 1.225(10) . ?
O6 C8 1.262(10) . ?
O7 C4 1.277(11) . ?
O8 C4 1.267(10) . ?
O9 C27 1.391(10) . ?
O9 C30 1.230(14) . ?
N1 C9 1.330(10) . ?
N1 C13 1.337(10) . ?
N2 C21 1.348(10) . ?
N2 C22 1.346(10) . ?
N3 C14 1.351(10) . ?
N3 C18 1.325(10) . ?
C1 C2 1.498(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.497(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.489(13) . ?
C5 C6 1.526(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.535(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(11) . ?
C11 C12 1.390(11) . ?
C11 C14 1.495(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(12) . ?
C16 C17 1.408(12) . ?
C16 C24 1.494(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(11) . ?
C18 C19 1.487(11) . ?
C19 C20 1.398(11) . ?
C19 C23 1.409(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.361(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.426(13) . ?
C24 C29 1.345(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.404(16) . ?
C27 C28 1.338(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.407(12) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
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 O1 C1 O2 -6.1(15) . . . . ?
Co1 O1 C1 C2 178.4(6) . . . . ?
Co1 O4 C5 O3 -2.5(15) . . . . ?
Co1 O4 C5 C6 177.9(6) . . . . ?
Co1 O6 C8 O5 0.1(15) 1_455 . . . ?
Co1 O6 C8 C7 179.4(6) 1_455 . . . ?
Co1 O7 C4 O8 7.4(14) 1_455 . . . ?
Co1 O7 C4 C3 -176.2(6) 1_455 . . . ?
Co1 N2 C21 C20 178.7(7) 4_665 . . . ?
Co1 N2 C22 C23 -179.5(8) 4_665 . . . ?
Co2 O2 C1 O1 3.8(15) . . . . ?
Co2 O2 C1 C2 179.1(7) . . . . ?
Co2 O3 C5 O4 -3.0(14) . . . . ?
Co2 O3 C5 C6 176.7(6) . . . . ?
Co2 O5 C8 O6 -0.4(16) 1_455 . . . ?
Co2 O5 C8 C7 -179.6(6) 1_455 . . . ?
Co2 O8 C4 O7 -2.9(15) 1_455 . . . ?
Co2 O8 C4 C3 -179.3(6) 1_455 . . . ?
Co2 N1 C9 C10 -178.0(7) . . . . ?
Co2 N1 C13 C12 177.7(8) . . . . ?
O1 C1 C2 C3 -30.9(13) . . . . ?
O2 C1 C2 C3 153.5(9) . . . . ?
O3 C5 C6 C7 -156.1(9) . . . . ?
O4 C5 C6 C7 23.6(13) . . . . ?
O9 C27 C28 C29 -179.8(11) . . . . ?
N1 C9 C10 C11 -1.0(15) . . . . ?
N2 C22 C23 C19 2.1(16) . . . . ?
N3 C14 C15 C16 -4.2(17) . . . . ?
N3 C18 C19 C20 -4.8(14) . . . . ?
N3 C18 C19 C23 171.2(10) . . . . ?
C1 C2 C3 C4 -78.4(11) . . . . ?
C2 C3 C4 O7 158.2(9) . . . . ?
C2 C3 C4 O8 -25.3(12) . . . . ?
C5 C6 C7 C8 80.2(11) . . . . ?
C6 C7 C8 O5 25.9(13) . . . . ?
C6 C7 C8 O6 -153.4(8) . . . . ?
C9 N1 C13 C12 -1.4(15) . . . . ?
C9 C10 C11 C12 1.3(14) . . . . ?
C9 C10 C11 C14 -178.3(9) . . . . ?
C10 C11 C12 C13 -1.6(15) . . . . ?
C10 C11 C14 N3 174.7(10) . . . . ?
C10 C11 C14 C15 -6.1(16) . . . . ?
C11 C12 C13 N1 1.7(16) . . . . ?
C11 C14 C15 C16 176.7(10) . . . . ?
C12 C11 C14 N3 -4.9(14) . . . . ?
C12 C11 C14 C15 174.3(10) . . . . ?
C13 N1 C9 C10 1.0(14) . . . . ?
C14 N3 C18 C17 -1.0(18) . . . . ?
C14 N3 C18 C19 -178.9(8) . . . . ?
C14 C11 C12 C13 178.0(10) . . . . ?
C14 C15 C16 C17 1.4(19) . . . . ?
C14 C15 C16 C24 -178.2(10) . . . . ?
C15 C16 C17 C18 1.3(18) . . . . ?
C15 C16 C24 C25 -147.5(12) . . . . ?
C15 C16 C24 C29 33.5(18) . . . . ?
C16 C17 C18 N3 -1.6(17) . . . . ?
C16 C17 C18 C19 176.1(10) . . . . ?
C16 C24 C25 C26 -176.6(11) . . . . ?
C16 C24 C29 C28 176.9(11) . . . . ?
C17 C16 C24 C25 32.9(19) . . . . ?
C17 C16 C24 C29 -146.1(12) . . . . ?
C17 C18 C19 C20 177.3(9) . . . . ?
C17 C18 C19 C23 -6.7(16) . . . . ?
C18 N3 C14 C11 -176.9(8) . . . . ?
C18 N3 C14 C15 3.9(18) . . . . ?
C18 C19 C20 C21 178.3(9) . . . . ?
C18 C19 C23 C22 -178.9(10) . . . . ?
C19 C20 C21 N2 -0.3(15) . . . . ?
C20 C19 C23 C22 -2.8(15) . . . . ?
C21 N2 C22 C23 -0.4(15) . . . . ?
C22 N2 C21 C20 -0.5(14) . . . . ?
C23 C19 C20 C21 1.9(14) . . . . ?
C24 C16 C17 C18 -179.0(10) . . . . ?
C24 C25 C26 C27 -2.4(19) . . . . ?
C25 C24 C29 C28 -2.2(19) . . . . ?
C25 C26 C27 O9 180.0(12) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C24 1.9(19) . . . . ?
C29 C24 C25 C26 2(2) . . . . ?
C30 O9 C27 C26 -3(2) . . . . ?
C30 O9 C27 C28 175.3(15) . . . . ?
