#------------------------------------------------------------------------------
#$Date: 2023-12-05 18:06:01 +0200 (Tue, 05 Dec 2023) $
#$Revision: 288045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062901.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_7062901
loop_
_publ_author_name
'Yadav, Jitendra Kumar'
'Mishra, Anjali'
'Mishra, Gaurav Kumar'
'Pal, Sarvesh Kumar'
'Narvekar, Kedar Umakant'
'Rahaman, Ahibur'
'Singh, Nanhai'
'Lama, Prem'
'Kumar, Kamlesh'
_publ_section_title
;
 Isonicotinate-Zn(ii)/Cd(ii) bridged dicobaloximes: synthesis,
 characterization and electrocatalytic proton reduction studies
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20583
_journal_page_last               20593
_journal_paper_doi               10.1039/D3NJ04014C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety
'C31 H49 Cd Cl2 Co2 N11 O16, C3 H7 N O, 4(H2 O)'
_chemical_formula_sum            'C34 H64 Cd Cl2 Co2 N12 O21'
_chemical_formula_weight         1278.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-13 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.191(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7747(5)
_cell_length_b                   22.7674(12)
_cell_length_c                   23.7065(12)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.74
_cell_volume                     5245.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.569
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6870
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+9.8754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7481
_reflns_number_total             9236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04014c2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062901
_shelx_shelxl_version_number     2018/3
_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_min   0.861
_shelx_estimated_absorpt_t_max   0.940
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.75852(3) 0.59972(2) 0.49507(2) 0.01586(7) Uani 1 1 d D . . . .
Co1 Co -0.00461(5) 0.58488(2) 0.22804(2) 0.01040(11) Uani 1 1 d . . . . .
Co2 Co 1.50429(5) 0.65059(2) 0.75727(2) 0.01078(11) Uani 1 1 d . . . . .
Cl1 Cl -0.17691(8) 0.59785(4) 0.15905(4) 0.01675(18) Uani 1 1 d . . . . .
Cl2 Cl 1.66970(8) 0.66961(4) 0.82716(4) 0.01501(18) Uani 1 1 d . . . . .
O1 O -0.1917(3) 0.56291(11) 0.31020(11) 0.0210(6) Uani 1 1 d . . . . .
O2 O 0.0984(2) 0.69596(10) 0.19409(10) 0.0164(5) Uani 1 1 d . . . . .
O3 O 0.1857(2) 0.60603(11) 0.14798(10) 0.0175(5) Uani 1 1 d . . . . .
O4 O -0.1266(2) 0.47515(10) 0.25599(10) 0.0181(6) Uani 1 1 d . . . . .
O5 O 0.5675(2) 0.59464(11) 0.42782(10) 0.0197(6) Uani 1 1 d . . . . .
O6 O 0.5208(2) 0.49838(10) 0.42946(10) 0.0168(5) Uani 1 1 d . . . . .
O7 O 1.3903(2) 0.76162(10) 0.78016(10) 0.0182(6) Uani 1 1 d . . . . .
O8 O 1.6979(2) 0.62216(10) 0.68005(10) 0.0173(5) Uani 1 1 d . . . . .
O9 O 1.6345(2) 0.53949(10) 0.74094(10) 0.0167(5) Uani 1 1 d . . . . .
O10 O 1.3061(2) 0.67770(11) 0.83326(10) 0.0187(6) Uani 1 1 d . . . . .
O11 O 0.9187(3) 0.62415(13) 0.56672(11) 0.0283(7) Uani 1 1 d . . . . .
O12 O 1.0240(3) 0.54014(13) 0.54872(13) 0.0357(8) Uani 1 1 d . . . . .
O13 O 0.7547(3) 0.69779(11) 0.47889(11) 0.0233(6) Uani 1 1 d . . . . .
N1 N -0.1220(3) 0.60416(12) 0.28412(12) 0.0135(6) Uani 1 1 d . . . . .
N2 N 0.0197(3) 0.66744(12) 0.22875(12) 0.0122(6) Uani 1 1 d . . . . .
N3 N 0.1131(3) 0.56491(12) 0.17222(11) 0.0121(6) Uani 1 1 d . . . . .
N4 N -0.0366(3) 0.50286(12) 0.22483(12) 0.0129(6) Uani 1 1 d . . . . .
N5 N 0.1496(3) 0.57517(12) 0.28715(12) 0.0120(6) Uani 1 1 d . . . . .
N6 N 1.4739(3) 0.73194(12) 0.74878(12) 0.0143(6) Uani 1 1 d . . . . .
N7 N 1.6238(3) 0.66542(12) 0.70084(12) 0.0133(6) Uani 1 1 d . . . . .
N8 N 1.5422(3) 0.56937(13) 0.76888(12) 0.0140(6) Uani 1 1 d . . . . .
N9 N 1.3837(3) 0.63512(12) 0.81310(12) 0.0135(6) Uani 1 1 d . . . . .
N10 N 1.3535(3) 0.63326(12) 0.69849(12) 0.0132(6) Uani 1 1 d . . . . .
C1 C -0.2162(4) 0.68192(17) 0.34045(15) 0.0223(9) Uani 1 1 d . . . . .
H1A H -0.277430 0.650607 0.350946 0.033 Uiso 1 1 calc R U . . .
H1B H -0.271369 0.715192 0.324690 0.033 Uiso 1 1 calc R U . . .
H1C H -0.156897 0.694747 0.374161 0.033 Uiso 1 1 calc R U . . .
C2 C -0.1298(4) 0.65952(15) 0.29730(14) 0.0145(8) Uani 1 1 d . . . . .
C3 C -0.0452(3) 0.69640(15) 0.26453(14) 0.0136(7) Uani 1 1 d . . . . .
C4 C -0.0346(4) 0.76163(15) 0.27081(16) 0.0206(8) Uani 1 1 d . . . . .
H4A H 0.058874 0.772196 0.286649 0.031 Uiso 1 1 calc R U . . .
H4B H -0.100491 0.775266 0.296321 0.031 Uiso 1 1 calc R U . . .
H4C H -0.055406 0.780191 0.233571 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1994(4) 0.48478(17) 0.11476(15) 0.0215(9) Uani 1 1 d . . . . .
H5A H 0.136372 0.471802 0.082195 0.032 Uiso 1 1 calc R U . . .
H5B H 0.253372 0.451220 0.130597 0.032 Uiso 1 1 calc R U . . .
H5C H 0.261546 0.514840 0.102453 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1189(3) 0.50981(15) 0.15881(15) 0.0149(8) Uani 1 1 d . . . . .
C7 C 0.0303(3) 0.47285(15) 0.19050(15) 0.0146(8) Uani 1 1 d . . . . .
C8 C 0.0193(4) 0.40804(16) 0.18403(17) 0.0228(9) Uani 1 1 d . . . . .
H8A H 0.102288 0.389493 0.202996 0.034 Uiso 1 1 calc R U . . .
H8B H 0.009736 0.397885 0.143629 0.034 Uiso 1 1 calc R U . . .
H8C H -0.061504 0.394020 0.201210 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2595(3) 0.61122(15) 0.28981(15) 0.0156(8) Uani 1 1 d . . . . .
H9A H 0.260184 0.642063 0.262857 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3713(3) 0.60491(15) 0.33039(15) 0.0154(8) Uani 1 1 d . . . . .
H10A H 0.446229 0.631629 0.331550 0.019 Uiso 1 1 calc R U . . .
C11 C 0.3736(3) 0.55975(15) 0.36903(14) 0.0120(7) Uani 1 1 d . . . . .
C12 C 0.2606(3) 0.52251(15) 0.36661(14) 0.0149(8) Uani 1 1 d . . . . .
H12 H 0.258983 0.490789 0.392569 0.018 Uiso 1 1 calc R U . . .
C13 C 0.1500(4) 0.53214(15) 0.32586(14) 0.0141(7) Uani 1 1 d . . . . .
H13 H 0.071671 0.507355 0.325328 0.017 Uiso 1 1 calc R U . . .
C14 C 0.4977(3) 0.55007(15) 0.41271(14) 0.0128(7) Uani 1 1 d . . . . .
C16 C 1.5377(4) 0.75852(16) 0.71060(15) 0.0166(8) Uani 1 1 d . . . . .
C17 C 1.6269(4) 0.71877(16) 0.68234(15) 0.0164(8) Uani 1 1 d . . . . .
C18 C 1.7109(4) 0.73842(17) 0.63674(16) 0.0227(9) Uani 1 1 d . . . . .
H18A H 1.774725 0.707086 0.628723 0.034 Uiso 1 1 calc R U . . .
H18B H 1.763099 0.773657 0.649345 0.034 Uiso 1 1 calc R U . . .
H18C H 1.649865 0.747419 0.602266 0.034 Uiso 1 1 calc R U . . .
C19 C 1.4852(4) 0.47830(15) 0.81633(17) 0.0216(9) Uani 1 1 d . . . . .
H19A H 1.409321 0.457868 0.794049 0.032 Uiso 1 1 calc R U . . .
H19B H 1.479855 0.471253 0.856816 0.032 Uiso 1 1 calc R U . . .
H19C H 1.573102 0.463540 0.805816 0.032 Uiso 1 1 calc R U . . .
C20 C 1.4748(3) 0.54251(15) 0.80464(15) 0.0144(8) Uani 1 1 d . . . . .
C21 C 1.3822(3) 0.58210(16) 0.83227(15) 0.0154(8) Uani 1 1 d . . . . .
C22 C 1.3056(4) 0.56221(17) 0.87992(15) 0.0207(8) Uani 1 1 d . . . . .
H22A H 1.371115 0.552290 0.912775 0.031 Uiso 1 1 calc R U . . .
H22B H 1.250484 0.527504 0.868101 0.031 Uiso 1 1 calc R U . . .
H22C H 1.244769 0.593779 0.890213 0.031 Uiso 1 1 calc R U . . .
C23 C 1.2422(4) 0.66841(16) 0.68989(16) 0.0197(8) Uani 1 1 d . . . . .
H23 H 1.239486 0.703379 0.711602 0.024 Uiso 1 1 calc R U . . .
C24 C 1.1317(4) 0.65511(17) 0.65041(16) 0.0225(9) Uani 1 1 d . . . . .
H24 H 1.055444 0.681102 0.644858 0.027 Uiso 1 1 calc R U . . .
C25 C 1.1326(4) 0.60396(16) 0.61908(14) 0.0170(8) Uani 1 1 d . . . . .
C26 C 1.2469(3) 0.56807(16) 0.62817(15) 0.0165(8) Uani 1 1 d . . . . .
H26 H 1.250494 0.532301 0.607740 0.020 Uiso 1 1 calc R U . . .
C27 C 1.3555(3) 0.58419(15) 0.66680(14) 0.0142(8) Uani 1 1 d . . . . .
H27 H 1.434833 0.559843 0.671322 0.017 Uiso 1 1 calc R U . . .
C28 C 1.0155(4) 0.58756(18) 0.57487(15) 0.0215(9) Uani 1 1 d . . . . .
C32 C 1.5228(4) 0.82260(16) 0.69845(17) 0.0247(9) Uani 1 1 d . . . . .
H32A H 1.424929 0.832708 0.691956 0.037 Uiso 1 1 calc R U . . .
H32B H 1.567549 0.832188 0.664548 0.037 Uiso 1 1 calc R U . . .
H32C H 1.566192 0.845028 0.730856 0.037 Uiso 1 1 calc R U . . .
O14A O 0.3650(5) 0.7596(2) 0.5768(2) 0.0435(12) Uani 0.65 1 d . . P A 1
N11A N 0.6313(5) 0.7828(2) 0.47058(18) 0.0317(11) Uani 0.8 1 d . . P B 1
N12A N 0.2411(5) 0.7076(2) 0.5083(2) 0.0318(12) Uani 0.65 1 d . . P A 1
C29A C 0.6449(5) 0.7266(2) 0.46396(19) 0.0221(11) Uani 0.8 1 d . . P B 1
H29A H 0.567578 0.705386 0.446811 0.026 Uiso 0.8 1 calc R U P B 1
C30A C 0.7407(11) 0.8179(3) 0.4959(4) 0.059(2) Uani 0.8 1 d . . P B 1
H30A H 0.817000 0.792522 0.511038 0.088 Uiso 0.8 1 calc R U P B 1
H30B H 0.708744 0.840950 0.526832 0.088 Uiso 0.8 1 calc R U P B 1
H30C H 0.771991 0.844412 0.467405 0.088 Uiso 0.8 1 calc R U P B 1
C31A C 0.5028(7) 0.8130(3) 0.4506(3) 0.0536(19) Uani 0.8 1 d . . P B 1
H31A H 0.439622 0.785260 0.429691 0.080 Uiso 0.8 1 calc R U P B 1
H31B H 0.522410 0.845485 0.425621 0.080 Uiso 0.8 1 calc R U P B 1
H31C H 0.460547 0.828382 0.483237 0.080 Uiso 0.8 1 calc R U P B 1
C32A C 0.3440(7) 0.7172(3) 0.5468(3) 0.0275(12) Uani 0.65 1 d . . P A 1
H32D H 0.411051 0.686962 0.551887 0.033 Uiso 0.65 1 calc R U P A 1
C33A C 0.2316(11) 0.6582(4) 0.4711(4) 0.040(2) Uani 0.65 1 d . . P A 1
H33A H 0.312695 0.633146 0.479671 0.060 Uiso 0.65 1 calc R U P A 1
H33B H 0.227056 0.671777 0.431723 0.060 Uiso 0.65 1 calc R U P A 1
H33C H 0.148407 0.635684 0.476352 0.060 Uiso 0.65 1 calc R U P A 1
C34A C 0.1228(8) 0.7477(4) 0.5064(4) 0.061(2) Uani 0.65 1 d . . P A 1
H34A H 0.134289 0.774036 0.539205 0.092 Uiso 0.65 1 calc R U P A 1
H34B H 0.038042 0.724835 0.507216 0.092 Uiso 0.65 1 calc R U P A 1
H34C H 0.117165 0.770883 0.471372 0.092 Uiso 0.65 1 calc R U P A 1
O14B O 0.1872(16) 0.6266(8) 0.4827(7) 0.037(4) Uiso 0.2 1 d . . P C 2
N11B N 0.8598(17) 0.7813(8) 0.5115(7) 0.028(4) Uiso 0.2 1 d . . P B 2
N12B N 0.2952(16) 0.6954(7) 0.4448(7) 0.023(4) Uiso 0.2 1 d . . P C 2
C29B C 0.8511(19) 0.7224(8) 0.5092(8) 0.019(4) Uiso 0.2 1 d . . P B 2
H29B H 0.918551 0.699184 0.530790 0.023 Uiso 0.2 1 calc R U P B 2
C30B C 0.772(4) 0.8187(18) 0.4783(15) 0.041(10) Uiso 0.2 1 d . . P B 2
H30D H 0.697151 0.795950 0.458219 0.061 Uiso 0.2 1 calc R U P B 2
H30E H 0.823977 0.838607 0.450591 0.061 Uiso 0.2 1 calc R U P B 2
H30F H 0.734447 0.848047 0.502539 0.061 Uiso 0.2 1 calc R U P B 2
C31B C 0.963(3) 0.8117(12) 0.5506(11) 0.053(7) Uiso 0.2 1 d . . P B 2
H31D H 0.915954 0.835537 0.577121 0.079 Uiso 0.2 1 calc R U P B 2
H31E H 1.018774 0.837124 0.528983 0.079 Uiso 0.2 1 calc R U P B 2
H31F H 1.021781 0.782699 0.571819 0.079 Uiso 0.2 1 calc R U P B 2
C32B C 0.282(3) 0.6491(12) 0.4789(13) 0.023(7) Uiso 0.2 1 d . . P C 2
H32E H 0.362620 0.635357 0.501115 0.028 Uiso 0.2 1 calc R U P C 2
C33B C 0.427(2) 0.7252(9) 0.4392(9) 0.029(5) Uiso 0.2 1 d . . P C 2
H33D H 0.500614 0.706248 0.464194 0.044 Uiso 0.2 1 calc R U P C 2
H33E H 0.420293 0.766570 0.449815 0.044 Uiso 0.2 1 calc R U P C 2
H33F H 0.448312 0.722452 0.399778 0.044 Uiso 0.2 1 calc R U P C 2
C34B C 0.179(2) 0.7163(11) 0.4055(10) 0.045(6) Uiso 0.2 1 d . . P C 2
H34D H 0.092724 0.709706 0.422179 0.068 Uiso 0.2 1 calc R U P C 2
H34E H 0.176499 0.694805 0.369575 0.068 Uiso 0.2 1 calc R U P C 2
H34F H 0.189850 0.758377 0.398445 0.068 Uiso 0.2 1 calc R U P C 2
O14C O 0.447485 0.850450 0.551085 0.033(3) Uiso 0.15 1 d . U P D 3
N12C N 0.254780 0.791224 0.555620 0.034(3) Uiso 0.15 1 d . U P D 3
C32C C 0.325994 0.835920 0.539605 0.034(3) Uiso 0.15 1 d . U P D 3
H32F H 0.274245 0.862069 0.514386 0.041 Uiso 0.15 1 calc R U P D 3
C33C C 0.327770 0.739945 0.581944 0.034(3) Uiso 0.15 1 d . U P D 3
H33G H 0.328361 0.708327 0.553922 0.051 Uiso 0.15 1 calc R U P D 3
H33H H 0.280913 0.726407 0.614080 0.051 Uiso 0.15 1 calc R U P D 3
H33I H 0.422646 0.750952 0.595363 0.051 Uiso 0.15 1 calc R U P D 3
C34C C 0.104425 0.787545 0.540405 0.035(3) Uiso 0.15 1 d . U P D 3
H34G H 0.071008 0.824410 0.522555 0.052 Uiso 0.15 1 calc R U P D 3
H34H H 0.059070 0.780796 0.574737 0.052 Uiso 0.15 1 calc R U P D 3
H34I H 0.083464 0.754990 0.513831 0.052 Uiso 0.15 1 calc R U P D 3
O1W O 0.9064(3) 0.57729(14) 0.42681(12) 0.0302(7) Uani 1 1 d D . . . .
O2W O 0.7406(3) 0.49954(11) 0.50509(10) 0.0190(6) Uani 1 1 d D . . . .
O3W O 0.6045(3) 0.60726(11) 0.56362(11) 0.0188(6) Uani 1 1 d D . . . .
O5W O 0.8571(2) 0.95775(10) 0.53778(12) 0.0518(9) Uani 1 1 d G . . . .
H5WA H 0.931256 0.943574 0.525643 0.078 Uiso 1 1 d G U . . .
H5WB H 0.855595 0.942469 0.571335 0.078 Uiso 1 1 d G U . . .
O4W O 0.9151(3) 1.07514(10) 0.52056(14) 0.0587(10) Uani 1 1 d G . . . .
H4WA H 0.909842 1.037423 0.514522 0.088 Uiso 1 1 d G U . . .
H4WB H 0.863936 1.090453 0.492033 0.088 Uiso 1 1 d G U . . .
O6W O 0.5565(2) 0.94970(10) 0.51627(10) 0.120(2) Uani 1 1 d G . . . .
H6WA H 0.642792 0.944547 0.528479 0.180 Uiso 1 1 d G U . . .
H6WB H 0.515817 0.918124 0.526645 0.180 Uiso 1 1 d G U . . .
O7WA O 0.3243(3) 0.87936(14) 0.55234(17) 0.0647(14) Uani 0.8 1 d G . P E 1
H7WA H 0.299704 0.842610 0.551747 0.097 Uiso 0.8 1 d G U P F 1
H7WB H 0.288286 0.894163 0.581182 0.097 Uiso 0.8 1 d G U P G 1
O7WB O 0.1924(5) 0.7535(2) 0.4572(3) 0.080 Uiso 0.2 1 d G U P H 4
H7WC H 0.167627 0.789336 0.463464 0.120 Uiso 0.2 1 d G U P I 4
H7WD H 0.160649 0.746692 0.422127 0.120 Uiso 0.2 1 d G U P J 4
H9 H 1.653543 0.570330 0.714455 0.069(17) Uiso 1 1 d . . . . .
H4 H -0.164940 0.508170 0.273960 0.060 Uiso 1 1 d . U . . .
H2 H 0.124104 0.661205 0.174900 0.060 Uiso 1 1 d . U . . .
H10 H 1.339020 0.712700 0.815010 0.075(18) Uiso 1 1 d . . . . .
H1WA H 0.926(6) 0.5422(12) 0.438(2) 0.113 Uiso 1 1 d D U . . .
H1WB H 0.971(4) 0.600(2) 0.440(2) 0.113 Uiso 1 1 d D U . . .
H2WA H 0.813(3) 0.4865(19) 0.493(2) 0.113 Uiso 1 1 d D U . . .
H2WB H 0.671(4) 0.492(2) 0.480(2) 0.113 Uiso 1 1 d D U . . .
H3WA H 0.569(6) 0.5723(14) 0.565(2) 0.113 Uiso 1 1 d D U . . .
H3WB H 0.655(4) 0.610(3) 0.5955(11) 0.113 Uiso 1 1 d D 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'
Cd Cd -0.8075 1.2024 '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'
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
O11 Cd1 O13 83.20(10) . . ?
O11 Cd1 O2W 102.79(10) . . ?
O13 Cd1 O2W 173.82(9) . . ?
O11 Cd1 O5 166.31(9) . . ?
O13 Cd1 O5 86.31(9) . . ?
O2W Cd1 O5 87.54(9) . . ?
O11 Cd1 O3W 84.55(9) . . ?
O13 Cd1 O3W 92.60(9) . . ?
O2W Cd1 O3W 86.52(9) . . ?
O5 Cd1 O3W 87.16(9) . . ?
O11 Cd1 O1W 98.31(10) . . ?
O13 Cd1 O1W 95.62(10) . . ?
O2W Cd1 O1W 85.10(10) . . ?
O5 Cd1 O1W 91.44(9) . . ?
O3W Cd1 O1W 171.56(10) . . ?
N4 Co1 N2 177.25(12) . . ?
N4 Co1 N1 98.43(12) . . ?
N2 Co1 N1 81.33(12) . . ?
N4 Co1 N3 81.12(12) . . ?
N2 Co1 N3 99.13(12) . . ?
N1 Co1 N3 179.49(13) . . ?
N4 Co1 N5 91.63(12) . . ?
N2 Co1 N5 91.11(12) . . ?
N1 Co1 N5 90.09(12) . . ?
N3 Co1 N5 89.68(12) . . ?
N4 Co1 Cl1 89.58(9) . . ?
N2 Co1 Cl1 87.68(9) . . ?
N1 Co1 Cl1 90.99(9) . . ?
N3 Co1 Cl1 89.26(9) . . ?
N5 Co1 Cl1 178.24(9) . . ?
N6 Co2 N9 98.90(12) . . ?
N6 Co2 N7 81.47(12) . . ?
N9 Co2 N7 179.34(13) . . ?
N6 Co2 N8 177.05(13) . . ?
N9 Co2 N8 81.05(12) . . ?
N7 Co2 N8 98.62(12) . . ?
N6 Co2 N10 91.40(12) . . ?
N9 Co2 N10 88.99(12) . . ?
N7 Co2 N10 90.45(12) . . ?
N8 Co2 N10 91.55(12) . . ?
N6 Co2 Cl2 88.95(9) . . ?
N9 Co2 Cl2 88.44(9) . . ?
N7 Co2 Cl2 92.12(9) . . ?
N8 Co2 Cl2 88.11(9) . . ?
N10 Co2 Cl2 177.43(9) . . ?
N2 O2 H2 95.0(2) . . ?
N4 O4 H4 100.6(2) . . ?
C14 O5 Cd1 127.5(2) . . ?
N8 O9 H9 97.9(2) . . ?
N9 O10 H10 101.8(2) . . ?
C28 O11 Cd1 113.7(2) . . ?
C29B O13 Cd1 110.2(9) . . ?
C29A O13 Cd1 123.5(3) . . ?
C2 N1 O1 121.2(3) . . ?
C2 N1 Co1 116.5(2) . . ?
O1 N1 Co1 122.2(2) . . ?
C3 N2 O2 120.4(3) . . ?
C3 N2 Co1 116.2(2) . . ?
O2 N2 Co1 123.4(2) . . ?
C6 N3 O3 122.1(3) . . ?
C6 N3 Co1 116.6(2) . . ?
O3 N3 Co1 121.3(2) . . ?
C7 N4 O4 119.8(3) . . ?
C7 N4 Co1 117.0(2) . . ?
O4 N4 Co1 123.2(2) . . ?
C13 N5 C9 117.9(3) . . ?
C13 N5 Co1 121.2(2) . . ?
C9 N5 Co1 120.9(2) . . ?
C16 N6 O7 121.1(3) . . ?
C16 N6 Co2 116.7(2) . . ?
O7 N6 Co2 122.2(2) . . ?
C17 N7 O8 122.0(3) . . ?
C17 N7 Co2 116.4(2) . . ?
O8 N7 Co2 121.6(2) . . ?
C20 N8 O9 119.9(3) . . ?
C20 N8 Co2 117.0(2) . . ?
O9 N8 Co2 123.1(2) . . ?
C21 N9 O10 121.2(3) . . ?
C21 N9 Co2 116.8(2) . . ?
O10 N9 Co2 121.9(2) . . ?
C27 N10 C23 117.9(3) . . ?
C27 N10 Co2 120.6(2) . . ?
C23 N10 Co2 121.4(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 112.2(3) . . ?
N1 C2 C1 123.3(3) . . ?
C3 C2 C1 124.5(3) . . ?
N2 C3 C2 113.7(3) . . ?
N2 C3 C4 122.6(3) . . ?
C2 C3 C4 123.7(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 112.6(3) . . ?
N3 C6 C5 125.7(3) . . ?
C7 C6 C5 121.7(3) . . ?
N4 C7 C6 112.6(3) . . ?
N4 C7 C8 123.6(3) . . ?
C6 C7 C8 123.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 122.4(3) . . ?
N5 C9 H9A 118.8 . . ?
C10 C9 H9A 118.8 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 C14 121.0(3) . . ?
C12 C11 C14 120.7(3) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N5 C13 C12 122.4(3) . . ?
N5 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O5 C14 O6 126.5(3) . . ?
O5 C14 C11 116.5(3) . . ?
O6 C14 C11 117.0(3) . . ?
N6 C16 C17 112.5(3) . . ?
N6 C16 C32 123.0(3) . . ?
C17 C16 C32 124.5(3) . . ?
N7 C17 C16 112.8(3) . . ?
N7 C17 C18 124.1(3) . . ?
C16 C17 C18 123.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C20 C21 112.6(3) . . ?
N8 C20 C19 124.1(3) . . ?
C21 C20 C19 123.2(3) . . ?
N9 C21 C20 112.5(3) . . ?
N9 C21 C22 125.2(3) . . ?
C20 C21 C22 122.1(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C23 C24 122.0(3) . . ?
N10 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 117.8(3) . . ?
C24 C25 C28 122.2(3) . . ?
C26 C25 C28 120.0(3) . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N10 C27 C26 122.4(3) . . ?
N10 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
O12 C28 O11 125.7(3) . . ?
O12 C28 C25 118.0(3) . . ?
O11 C28 C25 116.3(3) . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29A N11A C30A 121.7(5) . . ?
C29A N11A C31A 121.3(5) . . ?
C30A N11A C31A 117.0(6) . . ?
C32A N12A C33A 124.1(6) . . ?
C32A N12A C34A 117.5(6) . . ?
C33A N12A C34A 118.2(7) . . ?
O13 C29A N11A 124.5(5) . . ?
O13 C29A H29A 117.7 . . ?
N11A C29A H29A 117.7 . . ?
N11A C30A H30A 109.5 . . ?
N11A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
N11A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
N11A C31A H31A 109.5 . . ?
N11A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
N11A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
O14A C32A N12A 128.3(7) . . ?
O14A C32A H32D 115.8 . . ?
N12A C32A H32D 115.8 . . ?
N12A C33A H33A 109.5 . . ?
N12A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
N12A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N12A C34A H34A 109.5 . . ?
N12A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
N12A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C29B N11B C30B 124(2) . . ?
C29B N11B C31B 122.2(18) . . ?
C30B N11B C31B 114(2) . . ?
C32B N12B C34B 121.4(19) . . ?
C32B N12B C33B 123.7(18) . . ?
C34B N12B C33B 114.7(17) . . ?
O13 C29B N11B 120.6(16) . . ?
O13 C29B H29B 119.7 . . ?
N11B C29B H29B 119.7 . . ?
N11B C30B H30D 109.5 . . ?
N11B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
N11B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N11B C31B H31D 109.5 . . ?
N11B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
N11B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O14B C32B N12B 124(3) . . ?
O14B C32B H32E 117.9 . . ?
N12B C32B H32E 117.9 . . ?
N12B C33B H33D 109.5 . . ?
N12B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N12B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N12B C34B H34D 109.5 . . ?
N12B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
N12B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32C N12C C33C 119.340(4) . . ?
C32C N12C C34C 121.212(2) . . ?
C33C N12C C34C 118.855(2) . . ?
O14C C32C N12C 132.210(1) . . ?
O14C C32C H32F 113.9 . . ?
N12C C32C H32F 113.9 . . ?
N12C C33C H33G 109.5 . . ?
N12C C33C H33H 109.5 . . ?
H33G C33C H33H 109.5 . . ?
N12C C33C H33I 109.5 . . ?
H33G C33C H33I 109.5 . . ?
H33H C33C H33I 109.5 . . ?
N12C C34C H34G 109.5 . . ?
N12C C34C H34H 109.5 . . ?
H34G C34C H34H 109.5 . . ?
N12C C34C H34I 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
Cd1 O1W H1WA 97(3) . . ?
Cd1 O1W H1WB 96(3) . . ?
H1WA O1W H1WB 109(4) . . ?
Cd1 O2W H2WA 104(3) . . ?
Cd1 O2W H2WB 101(3) . . ?
H2WA O2W H2WB 108(4) . . ?
Cd1 O3W H3WA 105(3) . . ?
Cd1 O3W H3WB 105(3) . . ?
H3WA O3W H3WB 104(4) . . ?
H5WA O5W H5WB 104.5 . . ?
H4WA O4W H4WB 104.4 . . ?
H6WA O6W H6WB 104.5 . . ?
H7WA O7WA H7WB 104.5 . . ?
H7WC O7WB H7WD 104.6 . . ?
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
Cd1 O11 2.252(3) . ?
Cd1 O13 2.265(3) . ?
Cd1 O2W 2.302(3) . ?
Cd1 O5 2.323(2) . ?
Cd1 O3W 2.338(2) . ?
Cd1 O1W 2.339(3) . ?
Co1 N4 1.894(3) . ?
Co1 N2 1.895(3) . ?
Co1 N1 1.899(3) . ?
Co1 N3 1.900(3) . ?
Co1 N5 1.956(3) . ?
Co1 Cl1 2.2371(9) . ?
Co2 N6 1.883(3) . ?
Co2 N9 1.898(3) . ?
Co2 N7 1.899(3) . ?
Co2 N8 1.900(3) . ?
Co2 N10 1.957(3) . ?
Co2 Cl2 2.2291(9) . ?
O1 N1 1.349(4) . ?
O2 N2 1.350(3) . ?
O2 H2 0.960(2) . ?
O3 N3 1.341(3) . ?
O4 N4 1.363(3) . ?
O4 H4 0.960(2) . ?
O5 C14 1.254(4) . ?
O6 C14 1.255(4) . ?
O7 N6 1.345(3) . ?
O8 N7 1.347(4) . ?
O9 N8 1.358(3) . ?
O9 H9 0.973(2) . ?
O10 N9 1.350(4) . ?
O10 H10 0.978(2) . ?
O11 C28 1.260(4) . ?
O12 C28 1.252(5) . ?
O13 C29B 1.254(18) . ?
O13 C29A 1.275(5) . ?
N1 C2 1.303(4) . ?
N2 C3 1.294(4) . ?
N3 C6 1.297(4) . ?
N4 C7 1.293(4) . ?
N5 C13 1.342(4) . ?
N5 C9 1.348(4) . ?
N6 C16 1.302(4) . ?
N7 C17 1.293(4) . ?
N8 C20 1.283(4) . ?
N9 C21 1.290(4) . ?
N10 C27 1.348(4) . ?
N10 C23 1.348(4) . ?
C1 C2 1.485(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.460(5) . ?
C3 C4 1.495(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.487(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.471(5) . ?
C7 C8 1.486(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.384(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(5) . ?
C11 C14 1.523(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C16 C17 1.467(5) . ?
C16 C32 1.491(5) . ?
C17 C18 1.495(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.489(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.479(5) . ?
C21 C22 1.491(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 C28 1.513(5) . ?
C26 C27 1.374(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O14A C32A 1.202(7) . ?
N11A C29A 1.298(6) . ?
N11A C30A 1.415(10) . ?
N11A C31A 1.465(7) . ?
N12A C32A 1.303(8) . ?
N12A C33A 1.425(10) . ?
N12A C34A 1.470(8) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32D 0.9500 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
O14B C32B 1.07(4) . ?
N11B C29B 1.34(2) . ?
N11B C30B 1.39(4) . ?
N11B C31B 1.46(3) . ?
N12B C32B 1.34(4) . ?
N12B C34B 1.47(3) . ?
N12B C33B 1.48(2) . ?
C29B H29B 0.9500 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32E 0.9500 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
O14C C32C 1.23451(5) . ?
N12C C32C 1.31196(5) . ?
N12C C33C 1.47155(5) . ?
N12C C34C 1.47740(8) . ?
C32C H32F 0.9500 . ?
C33C H33G 0.9800 . ?
C33C H33H 0.9800 . ?
C33C H33I 0.9800 . ?
C34C H34G 0.9800 . ?
C34C H34H 0.9800 . ?
C34C H34I 0.9800 . ?
O1W H1WA 0.858(19) . ?
O1W H1WB 0.85(2) . ?
O2W H2WA 0.851(19) . ?
O2W H2WB 0.876(19) . ?
O3W H3WA 0.871(19) . ?
O3W H3WB 0.862(19) . ?
O5W H5WA 0.8701 . ?
O5W H5WB 0.8699 . ?
O4W H4WA 0.8713 . ?
O4W H4WB 0.8693 . ?
O6W H6WA 0.8697 . ?
O6W H6WB 0.8698 . ?
O7WA H7WA 0.8703 . ?
O7WA H7WB 0.8700 . ?
O7WB H7WC 0.8693 . ?
O7WB H7WD 0.8702 . ?
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
_geom_hbond_publ_flag
O2 H2 O3 0.960(2) 1.559(2) 2.513(3) 172.29(17) . yes
O4 H4 O1 0.960(2) 1.552(2) 2.495(3) 166.34(17) . yes
O9 H9 O8 0.973(2) 1.524(2) 2.491(3) 171.62(17) . yes
O10 H10 O7 0.978(2) 1.505(2) 2.477(3) 172.52(16) . yes
C29B^b H29B^b O11 0.95 1.91 2.665(19) 134.8 . yes
O1W H1WA O12 0.858(19) 1.95(2) 2.804(4) 171(5) 3_766 yes
O2W H2WB O6 0.876(19) 1.80(2) 2.646(3) 163(4) . yes
O2W H2WA O12 0.851(19) 2.05(2) 2.893(4) 172(6) 3_766 yes
O3W H3WA O6 0.871(19) 1.84(2) 2.712(3) 175(5) 3_666 yes
O3W H3WB O8 0.862(19) 2.02(2) 2.833(3) 157(4) 1_455 yes
O5W H5WA O4W 0.87 2.00 2.845(5) 164.3 3_776 yes
O4W H4WA O5W 0.87 1.98 2.771 150.4 . yes
O7WA^a H7WA^a O14A^a 0.87 2.06 2.807(6) 143.2 . yes
O2 H2 N3 0.960(2) 2.196(3) 3.035(4) 145.33(15) . yes
O4 H4 N1 0.960(2) 2.234(3) 3.011(4) 137.42(15) . yes
O9 H9 N7 0.973(2) 2.203(3) 3.019(4) 140.52(15) . yes
O10 H10 N6 0.978(2) 2.201(3) 2.989(4) 136.82(15) . yes
C12 H12 O2W 0.95 2.44 3.084(4) 125.3 3_666 yes
O4W H4WB O7WA^a 0.87 2.13 2.943(6) 155.0 3_676 yes
O6W H6WB O14C^c 0.87 1.80 2.667(2) 174.5 . yes
O6W H6WA O5W 0.87 2.10 2.933 159.1 . yes
O6W H6WB O7WA^a 0.87 2.21 2.978 146.4 . yes
O7WA^a H7WB^a O3 0.87 1.96 2.784(4) 156.6 4_576 yes
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
N4 Co1 N1 C2 -178.5(2) . . . . ?
N2 Co1 N1 C2 -1.3(2) . . . . ?
N5 Co1 N1 C2 89.8(3) . . . . ?
Cl1 Co1 N1 C2 -88.8(2) . . . . ?
N4 Co1 N1 O1 3.0(3) . . . . ?
N2 Co1 N1 O1 -179.8(3) . . . . ?
N5 Co1 N1 O1 -88.6(2) . . . . ?
Cl1 Co1 N1 O1 92.7(2) . . . . ?
N1 Co1 N2 C3 1.6(2) . . . . ?
N3 Co1 N2 C3 -178.2(2) . . . . ?
N5 Co1 N2 C3 -88.3(3) . . . . ?
Cl1 Co1 N2 C3 93.0(2) . . . . ?
N1 Co1 N2 O2 -177.7(3) . . . . ?
N3 Co1 N2 O2 2.5(3) . . . . ?
N5 Co1 N2 O2 92.4(2) . . . . ?
Cl1 Co1 N2 O2 -86.3(2) . . . . ?
N1 Co1 N4 C7 -178.8(3) . . . . ?
N3 Co1 N4 C7 1.0(3) . . . . ?
N5 Co1 N4 C7 -88.4(3) . . . . ?
Cl1 Co1 N4 C7 90.3(2) . . . . ?
N1 Co1 N4 O4 2.2(3) . . . . ?
N3 Co1 N4 O4 -178.1(3) . . . . ?
N5 Co1 N4 O4 92.5(2) . . . . ?
Cl1 Co1 N4 O4 -88.8(2) . . . . ?
N9 Co2 N6 C16 -177.2(3) . . . . ?
N7 Co2 N6 C16 2.3(3) . . . . ?
N10 Co2 N6 C16 -88.0(3) . . . . ?
Cl2 Co2 N6 C16 94.6(3) . . . . ?
N9 Co2 N6 O7 2.6(3) . . . . ?
N7 Co2 N6 O7 -178.0(3) . . . . ?
N10 Co2 N6 O7 91.8(2) . . . . ?
Cl2 Co2 N6 O7 -85.7(2) . . . . ?
N6 Co2 N7 C17 -2.1(3) . . . . ?
N8 Co2 N7 C17 -179.2(3) . . . . ?
N10 Co2 N7 C17 89.2(3) . . . . ?
Cl2 Co2 N7 C17 -90.8(2) . . . . ?
N6 Co2 N7 O8 179.9(3) . . . . ?
N8 Co2 N7 O8 2.9(3) . . . . ?
N10 Co2 N7 O8 -88.7(2) . . . . ?
Cl2 Co2 N7 O8 91.3(2) . . . . ?
N6 Co2 N9 C21 -176.6(3) . . . . ?
N8 Co2 N9 C21 0.4(3) . . . . ?
N10 Co2 N9 C21 92.1(3) . . . . ?
Cl2 Co2 N9 C21 -87.9(2) . . . . ?
N6 Co2 N9 O10 1.4(3) . . . . ?
N8 Co2 N9 O10 178.5(3) . . . . ?
N10 Co2 N9 O10 -89.8(2) . . . . ?
Cl2 Co2 N9 O10 90.1(2) . . . . ?
O1 N1 C2 C3 179.3(3) . . . . ?
Co1 N1 C2 C3 0.8(4) . . . . ?
O1 N1 C2 C1 -1.2(5) . . . . ?
Co1 N1 C2 C1 -179.7(3) . . . . ?
O2 N2 C3 C2 177.7(3) . . . . ?
Co1 N2 C3 C2 -1.6(4) . . . . ?
O2 N2 C3 C4 -1.7(5) . . . . ?
Co1 N2 C3 C4 179.0(3) . . . . ?
N1 C2 C3 N2 0.5(4) . . . . ?
C1 C2 C3 N2 -179.0(3) . . . . ?
N1 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
O3 N3 C6 C7 -179.7(3) . . . . ?
Co1 N3 C6 C7 0.1(4) . . . . ?
O3 N3 C6 C5 -2.4(5) . . . . ?
Co1 N3 C6 C5 177.4(3) . . . . ?
O4 N4 C7 C6 177.9(3) . . . . ?
Co1 N4 C7 C6 -1.2(4) . . . . ?
O4 N4 C7 C8 -2.4(5) . . . . ?
Co1 N4 C7 C8 178.5(3) . . . . ?
N3 C6 C7 N4 0.7(4) . . . . ?
C5 C6 C7 N4 -176.7(3) . . . . ?
N3 C6 C7 C8 -179.0(3) . . . . ?
C5 C6 C7 C8 3.6(5) . . . . ?
C13 N5 C9 C10 0.5(5) . . . . ?
Co1 N5 C9 C10 -178.8(3) . . . . ?
N5 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C9 C10 C11 C14 177.5(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C14 C11 C12 C13 -179.2(3) . . . . ?
C9 N5 C13 C12 -2.3(5) . . . . ?
Co1 N5 C13 C12 176.9(3) . . . . ?
C11 C12 C13 N5 2.2(5) . . . . ?
Cd1 O5 C14 O6 -3.2(5) . . . . ?
Cd1 O5 C14 C11 177.7(2) . . . . ?
C10 C11 C14 O5 28.3(5) . . . . ?
C12 C11 C14 O5 -152.8(3) . . . . ?
C10 C11 C14 O6 -150.9(3) . . . . ?
C12 C11 C14 O6 28.0(5) . . . . ?
O7 N6 C16 C17 178.3(3) . . . . ?
Co2 N6 C16 C17 -2.0(4) . . . . ?
O7 N6 C16 C32 -0.5(5) . . . . ?
Co2 N6 C16 C32 179.3(3) . . . . ?
O8 N7 C17 C16 179.6(3) . . . . ?
Co2 N7 C17 C16 1.6(4) . . . . ?
O8 N7 C17 C18 0.0(5) . . . . ?
Co2 N7 C17 C18 -177.9(3) . . . . ?
N6 C16 C17 N7 0.2(4) . . . . ?
C32 C16 C17 N7 178.9(3) . . . . ?
N6 C16 C17 C18 179.8(3) . . . . ?
C32 C16 C17 C18 -1.5(6) . . . . ?
O9 N8 C20 C21 178.3(3) . . . . ?
Co2 N8 C20 C21 -2.4(4) . . . . ?
O9 N8 C20 C19 -3.1(5) . . . . ?
Co2 N8 C20 C19 176.1(3) . . . . ?
O10 N9 C21 C20 -179.8(3) . . . . ?
Co2 N9 C21 C20 -1.7(4) . . . . ?
O10 N9 C21 C22 -4.3(5) . . . . ?
Co2 N9 C21 C22 173.8(3) . . . . ?
N8 C20 C21 N9 2.7(4) . . . . ?
C19 C20 C21 N9 -175.9(3) . . . . ?
N8 C20 C21 C22 -173.0(3) . . . . ?
C19 C20 C21 C22 8.5(5) . . . . ?
C27 N10 C23 C24 0.6(5) . . . . ?
Co2 N10 C23 C24 -176.7(3) . . . . ?
N10 C23 C24 C25 1.1(6) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C23 C24 C25 C28 -179.3(3) . . . . ?
C24 C25 C26 C27 -0.9(5) . . . . ?
C28 C25 C26 C27 177.5(3) . . . . ?
C23 N10 C27 C26 -2.5(5) . . . . ?
Co2 N10 C27 C26 174.8(3) . . . . ?
C25 C26 C27 N10 2.7(5) . . . . ?
Cd1 O11 C28 O12 -3.2(5) . . . . ?
Cd1 O11 C28 C25 175.0(2) . . . . ?
C24 C25 C28 O12 -179.4(4) . . . . ?
C26 C25 C28 O12 2.3(5) . . . . ?
C24 C25 C28 O11 2.3(5) . . . . ?
C26 C25 C28 O11 -176.0(3) . . . . ?
Cd1 O13 C29A N11A 158.4(4) . . . . ?
C30A N11A C29A O13 -0.3(8) . . . . ?
C31A N11A C29A O13 178.0(4) . . . . ?
C33A N12A C32A O14A 173.9(8) . . . . ?
C34A N12A C32A O14A -11.2(11) . . . . ?
Cd1 O13 C29B N11B -172.4(14) . . . . ?
C30B N11B C29B O13 -5(3) . . . . ?
C31B N11B C29B O13 173.8(17) . . . . ?
C34B N12B C32B O14B -5(4) . . . . ?
C33B N12B C32B O14B -179(2) . . . . ?
C33C N12C C32C O14C -15.908(1) . . . . ?
C34C N12C C32C O14C 173.027(1) . . . . ?
