#------------------------------------------------------------------------------
#$Date: 2024-04-24 03:02:13 +0200 (Wed 24 de Apr de 2024) $
#$Revision: 291343 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/85/7248513.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_7248513
loop_
_publ_author_name
'Maity, Sovana'
'Bhunia, Sudip'
'Drew, Michael G. B.'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Formation of H-bonding networks in the solid state structure of a
 trinuclear cobalt(iii/ii/iii) complex with N2O2 donor Schiff base ligand
 and glutaric acid as bridging co-ligand: synthesis, structure and DFT
 study
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              13200
_journal_page_last               13208
_journal_paper_doi               10.1039/D3RA07697K
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C44 H60 Cl2 Co3 N4 O27'
_chemical_formula_weight         1324.65
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.6840(10)
_cell_angle_beta                 97.9210(10)
_cell_angle_gamma                100.1050(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4218(4)
_cell_length_b                   10.9812(4)
_cell_length_c                   12.6764(4)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.062
_cell_measurement_theta_min      1.692
_cell_volume                     1356.04(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39408
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.062
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_min         1.692
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       Block
_exptl_crystal_F_000             683
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4798
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0424
_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)+(0.0369P)²+1.5046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4359
_reflns_number_total             4814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra07697k2.cif
_cod_data_source_block           shelx
_cod_database_code               7248513
_shelx_shelxl_version_number     2016/6
_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.
;
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 0.23462(4) 0.60440(4) 0.19801(3) 0.03157(13) Uani 1 1 d . . . . .
Co1 Co 0.000000 0.500000 0.000000 0.02925(15) Uani 1 2 d S . P . .
O1 O 0.1930(2) 0.4830(2) 0.05243(17) 0.0349(5) Uani 1 1 d . . . . .
O2 O 0.0457(2) 0.5808(2) 0.17347(16) 0.0346(5) Uani 1 1 d . . . . .
O3 O 0.2564(2) 0.7477(2) 0.14028(18) 0.0374(5) Uani 1 1 d . . . . .
O4 O 0.0878(2) 0.6833(2) -0.00620(18) 0.0369(5) Uani 1 1 d . . . . .
O5 O 0.2237(3) 0.4689(3) 0.2692(2) 0.0473(6) Uani 1 1 d D . . . .
H1W5 H 0.157(3) 0.406(3) 0.254(4) 0.074(15) Uiso 1 1 d D . . . .
H2W5 H 0.289(3) 0.453(4) 0.304(3) 0.062(13) Uiso 1 1 d D . . . .
N2 N 0.2534(3) 0.7267(3) 0.3412(2) 0.0410(6) Uani 1 1 d . . . . .
C1 C 0.2558(3) 0.3876(3) 0.0224(3) 0.0339(7) Uani 1 1 d . . . . .
C2 C 0.1930(3) 0.2743(3) -0.0602(3) 0.0422(8) Uani 1 1 d . . . . .
H2 H 0.106236 0.265378 -0.095801 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2577(4) 0.1751(4) -0.0900(3) 0.0512(9) Uani 1 1 d . . . . .
H3 H 0.213476 0.099432 -0.144232 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3887(4) 0.1871(4) -0.0396(3) 0.0569(10) Uani 1 1 d . . . . .
H4 H 0.431261 0.119255 -0.058444 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4533(4) 0.2995(4) 0.0375(3) 0.0536(10) Uani 1 1 d . . . . .
H5 H 0.541820 0.309003 0.068952 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3898(3) 0.4013(3) 0.0709(3) 0.0417(8) Uani 1 1 d . . . . .
C7 C 0.4653(3) 0.5196(4) 0.1478(3) 0.0451(8) Uani 1 1 d . . . . .
H7 H 0.557117 0.530453 0.157790 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4220(3) 0.6125(3) 0.2048(2) 0.0403(6) Uani 1 1 d . . . . .
C8 C 0.5218(3) 0.7298(4) 0.2714(3) 0.0522(9) Uani 1 1 d . . . . .
H8A H 0.519487 0.797364 0.234991 0.063 Uiso 1 1 calc R U . . .
H8B H 0.609622 0.711068 0.274863 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4973(4) 0.7772(4) 0.3880(3) 0.0584(10) Uani 1 1 d . . . . .
H9A H 0.488783 0.706516 0.421295 0.070 Uiso 1 1 calc R U . . .
H9B H 0.572861 0.844014 0.432389 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3744(4) 0.8299(4) 0.3892(3) 0.0527(9) Uani 1 1 d . . . . .
H10A H 0.370952 0.873986 0.465066 0.063 Uiso 1 1 calc R U . . .
H10B H 0.377514 0.892396 0.347009 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1612(4) 0.7237(4) 0.3980(3) 0.0491(9) Uani 1 1 d . . . . .
H11 H 0.181154 0.781322 0.468877 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0306(4) 0.6420(4) 0.3652(3) 0.0469(8) Uani 1 1 d . . . . .
C13 C -0.0474(4) 0.6356(5) 0.4463(3) 0.0659(12) Uani 1 1 d . . . . .
H13 H -0.011682 0.681071 0.520086 0.079 Uiso 1 1 calc R U . . .
C14 C -0.1746(4) 0.5641(5) 0.4191(4) 0.0691(13) Uani 1 1 d . . . . .
H14 H -0.224029 0.557887 0.473964 0.083 Uiso 1 1 calc R U . . .
C15 C -0.2282(4) 0.5017(4) 0.3096(3) 0.0521(9) Uani 1 1 d . . . . .
H15 H -0.315287 0.454106 0.290544 0.063 Uiso 1 1 calc R U . . .
C16 C -0.1564(3) 0.5078(3) 0.2273(3) 0.0413(8) Uani 1 1 d . . . . .
H16 H -0.195951 0.466054 0.153539 0.050 Uiso 1 1 calc R U . . .
C17 C -0.0250(3) 0.5759(3) 0.2535(3) 0.0355(7) Uani 1 1 d . . . . .
C18 C 0.1834(3) 0.7638(3) 0.0591(3) 0.0365(7) Uani 1 1 d D . . . .
C19B C 0.2219(4) 0.8974(3) 0.0406(3) 0.0601(11) Uani 0.5 1 d D . P A 1
H19A H 0.153544 0.907762 -0.014496 0.072 Uiso 0.5 1 calc R U P A 1
H19B H 0.304453 0.904808 0.013052 0.072 Uiso 0.5 1 calc R U P A 1
C20B C 0.2387(10) 1.0038(7) 0.1507(5) 0.077(3) Uani 0.5 1 d D . P A 1
H20A H 0.321347 1.004969 0.197184 0.093 Uiso 0.5 1 calc R U P A 1
H20B H 0.248988 1.085870 0.133822 0.093 Uiso 0.5 1 calc R U P A 1
C21B C 0.1294(10) 0.9970(10) 0.2207(7) 0.073(3) Uani 0.5 1 d D U P A 1
H21A H 0.054901 1.021957 0.183374 0.088 Uiso 0.5 1 calc R U P A 1
H21B H 0.099878 0.907118 0.217543 0.088 Uiso 0.5 1 calc R U P A 1
C22B C 0.1570(14) 1.0756(12) 0.3436(7) 0.095(6) Uani 0.5 1 d D U P A 1
O23B O 0.2622(12) 1.1673(11) 0.3863(11) 0.124(5) Uani 0.5 1 d D . P A 1
H23B H 0.266021 1.194987 0.453396 0.187 Uiso 0.5 1 calc R U P A 1
O24B O 0.0979(11) 1.0298(10) 0.4135(8) 0.130(3) Uani 0.5 1 d D . P A 1
C19A C 0.2219(4) 0.8974(3) 0.0406(3) 0.0601(11) Uani 0.5 1 d D . P A 2
H19C H 0.316146 0.931019 0.069934 0.072 Uiso 0.5 1 calc R U P A 2
H19D H 0.208139 0.886430 -0.038778 0.072 Uiso 0.5 1 calc R U P A 2
C20A C 0.1473(8) 0.9989(7) 0.0926(6) 0.073(3) Uani 0.5 1 d D . P A 2
H20C H 0.058360 0.957640 0.096125 0.088 Uiso 0.5 1 calc R U P A 2
H20D H 0.140768 1.058891 0.048698 0.088 Uiso 0.5 1 calc R U P A 2
C21A C 0.2272(9) 1.0702(10) 0.2102(7) 0.080(3) Uani 0.5 1 d D U P A 2
H21C H 0.238078 1.162392 0.221542 0.095 Uiso 0.5 1 calc R U P A 2
H21D H 0.314828 1.051028 0.216548 0.095 Uiso 0.5 1 calc R U P A 2
C22A C 0.1601(8) 1.0325(9) 0.3017(10) 0.073(3) Uani 0.5 1 d D U P A 2
O24A O 0.2150(10) 1.1029(13) 0.3910(12) 0.119(5) Uani 0.5 1 d . . P A 2
O23A O 0.0637(7) 0.9430(7) 0.2788(6) 0.091(2) Uani 0.5 1 d D . P A 2
H23A H 0.038284 0.936446 0.335919 0.137 Uiso 0.5 1 calc R U P A 2
Cl1 Cl 0.66266(11) 0.14850(9) 0.28765(8) 0.0580(3) Uani 1 1 d . . . . .
O51 O 0.6219(5) 0.2449(4) 0.3649(3) 0.1018(13) Uani 1 1 d . . . . .
O52 O 0.6255(5) 0.0306(4) 0.3111(4) 0.1150(15) Uani 1 1 d . . . . .
O53 O 0.6136(6) 0.1414(6) 0.1793(3) 0.149(2) Uani 1 1 d . . . . .
O54 O 0.8033(4) 0.1762(5) 0.3055(4) 0.1215(16) Uani 1 1 d . . . . .
O1W O 0.4295(4) 0.4074(5) 0.3880(4) 0.1089(15) Uani 1 1 d D . . . .
H1W1 H 0.447(6) 0.413(3) 0.4555(16) 0.163 Uiso 1 1 d D U . . .
H2W1 H 0.450(9) 0.341(5) 0.351(4) 0.163 Uiso 1 1 d D U . . .
O2W O 0.0236(3) 0.2706(3) 0.2006(3) 0.0628(8) Uani 1 1 d D . . . .
H1W2 H -0.034(4) 0.247(5) 0.237(4) 0.094 Uiso 1 1 d D U . . .
H2W2 H -0.016(4) 0.282(5) 0.142(3) 0.094 Uiso 1 1 d D U . . .
O3W O 0.1544(7) 1.0819(8) 0.6014(6) 0.088(2) Uani 0.5 1 d D . P . .
H1W3 H 0.135(14) 1.004(3) 0.592(9) 0.132 Uiso 0.5 1 d D U P . .
H2W3 H 0.161(14) 1.101(10) 0.544(5) 0.132 Uiso 0.5 1 d D U P . .
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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O3 Co2 O2 92.94(9) . . ?
O3 Co2 O5 174.61(10) . . ?
O2 Co2 O5 90.16(10) . . ?
O3 Co2 O1 92.68(9) . . ?
O2 Co2 O1 81.43(9) . . ?
O5 Co2 O1 92.14(11) . . ?
O3 Co2 N2 86.68(11) . . ?
O2 Co2 N2 91.53(11) . . ?
O5 Co2 N2 88.83(12) . . ?
O1 Co2 N2 172.89(10) . . ?
O3 Co2 N1 87.57(11) . . ?
O2 Co2 N1 172.82(11) . . ?
O5 Co2 N1 89.91(12) . . ?
O1 Co2 N1 91.39(11) . . ?
N2 Co2 N1 95.65(12) . . ?
O4 Co1 O4 180.00(12) 2_565 . ?
O4 Co1 O1 94.31(8) 2_565 . ?
O4 Co1 O1 85.69(8) . . ?
O4 Co1 O1 85.69(8) 2_565 2_565 ?
O4 Co1 O1 94.31(8) . 2_565 ?
O1 Co1 O1 180.0 . 2_565 ?
O4 Co1 O2 94.74(8) 2_565 . ?
O4 Co1 O2 85.26(8) . . ?
O1 Co1 O2 73.34(8) . . ?
O1 Co1 O2 106.65(8) 2_565 . ?
O4 Co1 O2 85.26(8) 2_565 2_565 ?
O4 Co1 O2 94.74(8) . 2_565 ?
O1 Co1 O2 106.66(8) . 2_565 ?
O1 Co1 O2 73.35(8) 2_565 2_565 ?
O2 Co1 O2 180.0 . 2_565 ?
C1 O1 Co2 123.41(19) . . ?
C1 O1 Co1 131.84(19) . . ?
Co2 O1 Co1 100.14(9) . . ?
C17 O2 Co2 123.22(19) . . ?
C17 O2 Co1 132.68(19) . . ?
Co2 O2 Co1 99.90(9) . . ?
C18 O3 Co2 127.80(19) . . ?
C18 O4 Co1 128.98(19) . . ?
Co2 O5 H1W5 124(3) . . ?
Co2 O5 H2W5 123(3) . . ?
H1W5 O5 H2W5 111(3) . . ?
C11 N2 C10 117.1(3) . . ?
C11 N2 Co2 121.7(2) . . ?
C10 N2 Co2 121.2(2) . . ?
O1 C1 C2 121.1(3) . . ?
O1 C1 C6 120.6(3) . . ?
C2 C1 C6 118.3(3) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 118.9(3) . . ?
C1 C6 C7 121.7(3) . . ?
N1 C7 C6 128.0(3) . . ?
N1 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
C7 N1 C8 117.1(3) . . ?
C7 N1 Co2 121.6(2) . . ?
C8 N1 Co2 121.1(2) . . ?
N1 C8 C9 112.0(3) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.7(3) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C9 111.6(3) . . ?
N2 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C12 127.6(3) . . ?
N2 C11 H11 116.2 . . ?
C12 C11 H11 116.2 . . ?
C13 C12 C17 119.0(3) . . ?
C13 C12 C11 118.8(3) . . ?
C17 C12 C11 122.0(3) . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
O2 C17 C16 120.6(3) . . ?
O2 C17 C12 120.9(3) . . ?
C16 C17 C12 118.5(3) . . ?
O4 C18 O3 126.9(3) . . ?
O4 C18 C19A 118.6(3) . . ?
O3 C18 C19A 114.5(3) . . ?
O4 C18 C19B 118.6(3) . . ?
O3 C18 C19B 114.5(3) . . ?
C18 C19B C20B 109.9(4) . . ?
C18 C19B H19A 109.7 . . ?
C20B C19B H19A 109.7 . . ?
C18 C19B H19B 109.7 . . ?
C20B C19B H19B 109.7 . . ?
H19A C19B H19B 108.2 . . ?
C21B C20B C19B 118.9(6) . . ?
C21B C20B H20A 107.6 . . ?
C19B C20B H20A 107.6 . . ?
C21B C20B H20B 107.6 . . ?
C19B C20B H20B 107.6 . . ?
H20A C20B H20B 107.0 . . ?
C22B C21B C20B 120.8(8) . . ?
C22B C21B H21A 107.1 . . ?
C20B C21B H21A 107.1 . . ?
C22B C21B H21B 107.1 . . ?
C20B C21B H21B 107.1 . . ?
H21A C21B H21B 106.8 . . ?
O23B C22B O24B 116.1(10) . . ?
O23B C22B C21B 121.4(10) . . ?
O24B C22B C21B 119.8(8) . . ?
C22B O23B H23B 109.5 . . ?
C20A C19A C18 116.4(5) . . ?
C20A C19A H19C 108.2 . . ?
C18 C19A H19C 108.2 . . ?
C20A C19A H19D 108.2 . . ?
C18 C19A H19D 108.2 . . ?
H19C C19A H19D 107.3 . . ?
C19A C20A C21A 106.9(6) . . ?
C19A C20A H20C 110.3 . . ?
C21A C20A H20C 110.3 . . ?
C19A C20A H20D 110.3 . . ?
C21A C20A H20D 110.3 . . ?
H20C C20A H20D 108.6 . . ?
C20A C21A C22A 112.8(8) . . ?
C20A C21A H21C 109.0 . . ?
C22A C21A H21C 109.0 . . ?
C20A C21A H21D 109.0 . . ?
C22A C21A H21D 109.0 . . ?
H21C C21A H21D 107.8 . . ?
O24A C22A O23A 128.6(12) . . ?
O24A C22A C21A 110.3(9) . . ?
O23A C22A C21A 121.1(11) . . ?
C22A O23A H23A 109.5 . . ?
O53 Cl1 O52 112.2(3) . . ?
O53 Cl1 O51 112.5(3) . . ?
O52 Cl1 O51 108.5(2) . . ?
O53 Cl1 O54 108.9(4) . . ?
O52 Cl1 O54 105.7(3) . . ?
O51 Cl1 O54 108.9(3) . . ?
H1W1 O1W H2W1 109(3) . . ?
H1W2 O2W H2W2 108(3) . . ?
H1W3 O3W H2W3 112(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
Co2 O3 1.889(2) . ?
Co2 O2 1.911(2) . ?
Co2 O5 1.920(2) . ?
Co2 O1 1.924(2) . ?
Co2 N2 1.927(3) . ?
Co2 N1 1.928(3) . ?
Co1 O4 2.085(2) 2_565 ?
Co1 O4 2.085(2) . ?
Co1 O1 2.085(2) . ?
Co1 O1 2.085(2) 2_565 ?
Co1 O2 2.103(2) . ?
Co1 O2 2.103(2) 2_565 ?
O1 C1 1.334(4) . ?
O2 C17 1.339(4) . ?
O3 C18 1.262(4) . ?
O4 C18 1.246(4) . ?
O5 H1W5 0.847(18) . ?
O5 H2W5 0.823(18) . ?
N2 C11 1.278(5) . ?
N2 C10 1.476(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.412(4) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.430(5) . ?
C7 N1 1.282(4) . ?
C7 H7 0.9300 . ?
N1 C8 1.479(4) . ?
C8 C9 1.511(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.496(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.434(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(5) . ?
C12 C17 1.405(5) . ?
C13 C14 1.366(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9300 . ?
C18 C19A 1.5368(14) . ?
C18 C19B 1.5368(14) . ?
C19B C20B 1.542(2) . ?
C19B H19A 0.9700 . ?
C19B H19B 0.9700 . ?
C20B C21B 1.540(2) . ?
C20B H20A 0.9700 . ?
C20B H20B 0.9700 . ?
C21B C22B 1.537(2) . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C22B O23B 1.297(2) . ?
C22B O24B 1.298(2) . ?
O23B H23B 0.8200 . ?
C19A C20A 1.534(2) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A C21A 1.538(2) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C21A C22A 1.539(2) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C22A O24A 1.195(16) . ?
C22A O23A 1.2198(15) . ?
O23A H23A 0.8200 . ?
Cl1 O53 1.375(4) . ?
Cl1 O52 1.401(4) . ?
Cl1 O51 1.417(4) . ?
Cl1 O54 1.418(4) . ?
O1W H1W1 0.83(2) . ?
O1W H2W1 0.84(2) . ?
O2W H1W2 0.849(19) . ?
O2W H2W2 0.843(19) . ?
O3W H1W3 0.82(2) . ?
O3W H2W3 0.82(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1W5 O2W 0.847(18) 1.77(2) 2.607(4) 171(5) .
O5 H2W5 O1W 0.823(18) 1.91(2) 2.731(4) 175(4) .
C2 H2 O4 0.93 2.61 3.232(4) 124.5 2_565
C8 H8A O52 0.97 2.48 3.177(5) 128.1 1_565
C19B H19B O53 0.97 2.65 3.444(7) 139.1 2_665
O23A H23A O3W 0.82 2.25 2.914(11) 137.7 2_576
O1W H1W1 O1W 0.83(2) 2.431(13) 3.038(10) 130.4(15) 2_666
O1W H2W1 O51 0.84(2) 2.24(6) 2.906(6) 137(7) .
O2W H1W2 O54 0.849(19) 2.13(2) 2.969(5) 172(5) 1_455
O2W H2W2 O4 0.843(19) 1.939(19) 2.779(4) 174(5) 2_565
O3W H2W3 O23B 0.82(2) 2.59(5) 3.369(16) 161(13) .
O3W H2W3 O24B 0.82(2) 1.62(9) 2.270(12) 134(11) .
O3W H2W3 O24A 0.82(2) 2.10(5) 2.880(18) 161(12) .
