#------------------------------------------------------------------------------
#$Date: 2022-04-03 22:26:38 +0300 (Sun, 03 Apr 2022) $
#$Revision: 274248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519392.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_4519392
loop_
_publ_author_name
'de Vries, Folkert'
'Otten, Edwin'
_publ_section_title
;
 Reversible On/Off Switching of Lactide Cyclopolymerization with a
 Redox-Active Formazanate Ligand
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4125
_journal_page_last               4130
_journal_paper_doi               10.1021/acscatal.1c05689
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C53 H59 Cl2 Co N4 O2 Zn'
_chemical_formula_weight         979.24
_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_method           SHELXL-2018/1
_cell_angle_alpha                103.4640(10)
_cell_angle_beta                 93.1180(10)
_cell_angle_gamma                103.0100(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7552(3)
_cell_length_b                   11.5789(3)
_cell_length_c                   21.0514(5)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.34
_cell_measurement_theta_min      4.05
_cell_volume                     2468.27(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            90473
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.586
_diffrn_reflns_theta_min         2.172
_exptl_absorpt_coefficient_mu    4.560
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         10076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0376
_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)+(0.0483P)²+1.8592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9421
_reflns_number_total             10076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c05689_si_002.cif
_cod_data_source_block           cu_molan624b_0m_a_sq
_cod_database_code               4519392
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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
Zn1 Zn 0.43350(2) 0.57253(2) 0.74498(2) 0.02288(7) Uani 1 1 d . . . . .
Co1 Co 0.84364(3) 0.20644(3) 0.79468(2) 0.02348(9) Uani 1 1 d . . . . .
Cl1 Cl 0.33199(12) 0.85877(10) 0.94568(4) 0.0892(3) Uani 1 1 d . . . . .
O1 O 0.54542(15) 0.70979(13) 0.80757(7) 0.0311(3) Uani 1 1 d . . . . .
N1 N 0.40106(15) 0.41637(14) 0.77645(8) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.41689(18) 0.28605(17) 0.67636(9) 0.0217(4) Uani 1 1 d . . . . .
Cl2 Cl 0.27230(7) 0.96242(6) 0.83861(3) 0.05289(17) Uani 1 1 d . . . . .
O2 O 0.28742(15) 0.64113(13) 0.73224(7) 0.0315(3) Uani 1 1 d . . . . .
N2 N 0.39137(15) 0.30694(14) 0.73929(8) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.38777(18) 0.15346(18) 0.64192(9) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.46848(15) 0.36289(15) 0.63993(8) 0.0224(3) Uani 1 1 d . . . . .
C3 C 0.3502(2) 0.0630(2) 0.67534(10) 0.0332(5) Uani 1 1 d . . . . .
H3 H 0.347591 0.086354 0.721507 0.040 Uiso 1 1 calc R U . . .
N4 N 0.48922(15) 0.48159(15) 0.66147(8) 0.0227(3) Uani 1 1 d . . . . .
C4 C 0.3163(2) -0.0606(2) 0.64281(11) 0.0360(5) Uani 1 1 d . . . . .
H4 H 0.292022 -0.119895 0.667250 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3172(2) -0.0990(2) 0.57550(11) 0.0340(5) Uani 1 1 d . . . . .
C6 C 0.2742(3) -0.2323(2) 0.53975(12) 0.0467(6) Uani 1 1 d . . . . .
H6A H 0.258153 -0.240000 0.492496 0.070 Uiso 1 1 calc R U . . .
H6B H 0.195021 -0.270009 0.555727 0.070 Uiso 1 1 calc R U . . .
H6C H 0.341276 -0.273805 0.547734 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3598(3) -0.0092(2) 0.54281(11) 0.0462(6) Uani 1 1 d . . . . .
H7 H 0.365538 -0.032909 0.496932 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3946(3) 0.1147(2) 0.57501(10) 0.0380(5) Uani 1 1 d . . . . .
H8 H 0.423352 0.173577 0.550834 0.046 Uiso 1 1 calc R U . . .
C9 C 0.37662(17) 0.41385(18) 0.84214(9) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.38870(19) 0.52535(19) 0.88784(10) 0.0267(4) Uani 1 1 d . . . . .
H10 H 0.412096 0.599901 0.874868 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3665(2) 0.5272(2) 0.95236(10) 0.0311(4) Uani 1 1 d . . . . .
H11 H 0.374309 0.603297 0.983388 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3329(2) 0.4191(2) 0.97189(10) 0.0332(5) Uani 1 1 d . . . . .
H12 H 0.318001 0.420908 1.016142 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3423(2) 0.30450(19) 0.86179(10) 0.0292(4) Uani 1 1 d . . . . .
H14 H 0.333511 0.228104 0.830878 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3212(2) 0.3081(2) 0.92633(11) 0.0344(5) Uani 1 1 d . . . . .
H13 H 0.298499 0.233907 0.939657 0.041 Uiso 1 1 calc R U . . .
C15 C 0.55186(19) 0.54541(18) 0.61745(9) 0.0249(4) Uani 1 1 d . . . . .
C16 C 0.61727(19) 0.4909(2) 0.56809(10) 0.0286(4) Uani 1 1 d . . . . .
H16 H 0.622500 0.408588 0.563390 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6745(2) 0.5571(2) 0.52602(11) 0.0334(5) Uani 1 1 d . . . . .
H17 H 0.718102 0.519683 0.492075 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6686(2) 0.6775(2) 0.53308(11) 0.0383(5) Uani 1 1 d . . . . .
H18 H 0.709017 0.722988 0.504456 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6034(3) 0.7316(2) 0.58201(12) 0.0443(6) Uani 1 1 d . . . . .
H19 H 0.598478 0.813944 0.586508 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5453(2) 0.6662(2) 0.62453(10) 0.0348(5) Uani 1 1 d . . . . .
H20 H 0.501399 0.703818 0.658265 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6628(2) 0.71991(18) 0.83209(11) 0.0294(4) Uani 1 1 d . . . . .
C22 C 0.7607(2) 0.69576(19) 0.79343(11) 0.0317(4) Uani 1 1 d . . . . .
H22 H 0.741477 0.669158 0.746986 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8851(2) 0.7097(2) 0.82128(12) 0.0368(5) Uani 1 1 d . . . . .
H23 H 0.948914 0.692017 0.793632 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9176(2) 0.7493(2) 0.88904(13) 0.0402(5) Uani 1 1 d . . . . .
H24 H 1.002503 0.757865 0.907875 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8244(2) 0.7757(2) 0.92818(12) 0.0402(5) Uani 1 1 d . . . . .
H25 H 0.845552 0.803429 0.974487 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6985(2) 0.7624(2) 0.90091(11) 0.0348(5) Uani 1 1 d . . . . .
H26 H 0.636050 0.782218 0.929012 0.042 Uiso 1 1 calc R U . . .
C27 C 0.1930(2) 0.60094(19) 0.68702(10) 0.0299(4) Uani 1 1 d . . . . .
C28 C 0.1750(2) 0.4916(2) 0.63707(10) 0.0316(4) Uani 1 1 d . . . . .
H28 H 0.236409 0.443806 0.635748 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0682(2) 0.4524(2) 0.58952(11) 0.0391(5) Uani 1 1 d . . . . .
H29 H 0.059338 0.378408 0.556593 0.047 Uiso 1 1 calc R U . . .
C30 C -0.0222(2) 0.5154(3) 0.58870(12) 0.0448(6) Uani 1 1 d . . . . .
H30 H -0.093759 0.486846 0.555801 0.054 Uiso 1 1 calc R U . . .
C31 C -0.0083(2) 0.6261(3) 0.63827(13) 0.0433(6) Uani 1 1 d . . . . .
H31 H -0.071428 0.671939 0.638989 0.052 Uiso 1 1 calc R U . . .
C32 C 0.0978(2) 0.6670(2) 0.68558(12) 0.0373(5) Uani 1 1 d . . . . .
H32 H 0.106488 0.741720 0.717927 0.045 Uiso 1 1 calc R U . . .
C33 C 0.66353(18) 0.17992(18) 0.82437(10) 0.0249(4) Uani 1 1 d . . . . .
C34 C 0.66480(19) 0.09012(18) 0.76502(10) 0.0260(4) Uani 1 1 d . . . . .
C35 C 0.70475(18) 0.15321(19) 0.71600(10) 0.0261(4) Uani 1 1 d . . . . .
C36 C 0.72839(18) 0.28194(18) 0.74479(10) 0.0248(4) Uani 1 1 d . . . . .
C37 C 0.70243(18) 0.29881(18) 0.81190(10) 0.0244(4) Uani 1 1 d . . . . .
C38 C 0.6250(2) 0.1542(2) 0.88796(11) 0.0365(5) Uani 1 1 d . . . . .
H38A H 0.533296 0.150405 0.889693 0.055 Uiso 1 1 calc R U . . .
H38B H 0.674998 0.219600 0.924714 0.055 Uiso 1 1 calc R U . . .
H38C H 0.641341 0.075661 0.891079 0.055 Uiso 1 1 calc R U . . .
C39 C 0.6258(2) -0.04548(19) 0.75527(12) 0.0352(5) Uani 1 1 d . . . . .
H39A H 0.534005 -0.075341 0.739624 0.053 Uiso 1 1 calc R U . . .
H39B H 0.642403 -0.065811 0.797085 0.053 Uiso 1 1 calc R U . . .
H39C H 0.675336 -0.084335 0.722709 0.053 Uiso 1 1 calc R U . . .
C40 C 0.7139(2) 0.0938(2) 0.64591(11) 0.0356(5) Uani 1 1 d . . . . .
H40A H 0.627674 0.063858 0.621782 0.053 Uiso 1 1 calc R U . . .
H40B H 0.753561 0.024836 0.644002 0.053 Uiso 1 1 calc R U . . .
H40C H 0.766506 0.153585 0.625990 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7704(2) 0.3804(2) 0.70997(12) 0.0342(5) Uani 1 1 d . . . . .
H41A H 0.834180 0.358986 0.680823 0.051 Uiso 1 1 calc R U . . .
H41B H 0.808499 0.458197 0.742318 0.051 Uiso 1 1 calc R U . . .
H41C H 0.696014 0.388694 0.683936 0.051 Uiso 1 1 calc R U . . .
C42 C 0.7112(2) 0.41777(19) 0.86049(11) 0.0308(4) Uani 1 1 d . . . . .
H42A H 0.778520 0.481699 0.850682 0.046 Uiso 1 1 calc R U . . .
H42B H 0.732245 0.409821 0.904906 0.046 Uiso 1 1 calc R U . . .
H42C H 0.628718 0.439924 0.857780 0.046 Uiso 1 1 calc R U . . .
C43 C 0.9629(2) 0.1460(2) 0.85172(12) 0.0338(5) Uani 1 1 d . . . . .
C44 C 0.9828(2) 0.1098(2) 0.78423(12) 0.0337(5) Uani 1 1 d . . . . .
C45 C 1.0208(2) 0.2182(2) 0.76140(13) 0.0365(5) Uani 1 1 d . . . . .
C46 C 1.0237(2) 0.3214(2) 0.81438(13) 0.0382(5) Uani 1 1 d . . . . .
C47 C 0.9878(2) 0.2771(2) 0.87074(12) 0.0373(5) Uani 1 1 d . . . . .
C48 C 0.9275(3) 0.0622(2) 0.89539(13) 0.0445(6) Uani 1 1 d . . . . .
H48A H 0.867049 -0.013489 0.870354 0.067 Uiso 1 1 calc R U . . .
H48B H 0.887300 0.102193 0.932168 0.067 Uiso 1 1 calc R U . . .
H48C H 1.004937 0.042879 0.912397 0.067 Uiso 1 1 calc R U . . .
C49 C 0.9709(2) -0.0188(2) 0.74422(14) 0.0425(6) Uani 1 1 d . . . . .
H49A H 0.933864 -0.027571 0.699258 0.064 Uiso 1 1 calc R U . . .
H49B H 0.914926 -0.076647 0.764007 0.064 Uiso 1 1 calc R U . . .
H49C H 1.056027 -0.035872 0.743303 0.064 Uiso 1 1 calc R U . . .
C50 C 1.0539(2) 0.2197(3) 0.69328(15) 0.0514(7) Uani 1 1 d . . . . .
H50A H 1.000862 0.146620 0.661841 0.077 Uiso 1 1 calc R U . . .
H50B H 1.144816 0.220300 0.691094 0.077 Uiso 1 1 calc R U . . .
H50C H 1.037657 0.293189 0.682395 0.077 Uiso 1 1 calc R U . . .
C51 C 1.0604(2) 0.4528(2) 0.81194(18) 0.0556(8) Uani 1 1 d . . . . .
H51A H 1.044733 0.458215 0.766547 0.083 Uiso 1 1 calc R U . . .
H51B H 1.151687 0.487326 0.827797 0.083 Uiso 1 1 calc R U . . .
H51C H 1.008881 0.498926 0.839868 0.083 Uiso 1 1 calc R U . . .
C52 C 0.9819(3) 0.3537(3) 0.93776(14) 0.0532(7) Uani 1 1 d . . . . .
H52A H 0.968582 0.433135 0.934315 0.080 Uiso 1 1 calc R U . . .
H52B H 1.062670 0.366401 0.965286 0.080 Uiso 1 1 calc R U . . .
H52C H 0.910520 0.311885 0.957621 0.080 Uiso 1 1 calc R U . . .
C53 C 0.3231(3) 0.8420(2) 0.86139(12) 0.0424(6) Uani 1 1 d . . . . .
H53A H 0.262312 0.763198 0.838952 0.051 Uiso 1 1 calc R U . . .
H53B H 0.408646 0.839557 0.846753 0.051 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 Zn1 O2 99.99(6) . . ?
O1 Zn1 N4 123.55(7) . . ?
O2 Zn1 N4 115.06(6) . . ?
O1 Zn1 N1 112.80(6) . . ?
O2 Zn1 N1 117.52(7) . . ?
N4 Zn1 N1 89.18(6) . . ?
C36 Co1 C47 133.81(9) . . ?
C36 Co1 C46 108.12(9) . . ?
C47 Co1 C46 41.11(10) . . ?
C36 Co1 C33 68.98(8) . . ?
C47 Co1 C33 113.63(9) . . ?
C46 Co1 C33 143.60(10) . . ?
C36 Co1 C37 40.98(8) . . ?
C47 Co1 C37 108.94(9) . . ?
C46 Co1 C37 112.40(9) . . ?
C33 Co1 C37 41.04(8) . . ?
C36 Co1 C35 40.91(8) . . ?
C47 Co1 C35 173.91(9) . . ?
C46 Co1 C35 133.81(9) . . ?
C33 Co1 C35 68.70(8) . . ?
C37 Co1 C35 68.82(8) . . ?
C36 Co1 C43 174.51(9) . . ?
C47 Co1 C43 41.00(9) . . ?
C46 Co1 C43 68.91(9) . . ?
C33 Co1 C43 110.44(9) . . ?
C37 Co1 C43 135.14(9) . . ?
C35 Co1 C43 144.40(9) . . ?
C36 Co1 C45 112.51(9) . . ?
C47 Co1 C45 68.76(10) . . ?
C46 Co1 C45 40.71(10) . . ?
C33 Co1 C45 175.39(9) . . ?
C37 Co1 C45 142.78(9) . . ?
C35 Co1 C45 109.34(9) . . ?
C43 Co1 C45 68.53(10) . . ?
C36 Co1 C34 68.89(8) . . ?
C47 Co1 C34 144.47(10) . . ?
C46 Co1 C34 174.19(10) . . ?
C33 Co1 C34 40.83(8) . . ?
C37 Co1 C34 68.91(8) . . ?
C35 Co1 C34 40.77(8) . . ?
C43 Co1 C34 114.48(9) . . ?
C45 Co1 C34 135.06(9) . . ?
C36 Co1 C44 143.36(9) . . ?
C47 Co1 C44 68.86(9) . . ?
C46 Co1 C44 68.78(9) . . ?
C33 Co1 C44 135.62(9) . . ?
C37 Co1 C44 175.46(9) . . ?
C35 Co1 C44 113.78(9) . . ?
C43 Co1 C44 40.69(10) . . ?
C45 Co1 C44 40.77(9) . . ?
C34 Co1 C44 110.38(9) . . ?
C21 O1 Zn1 128.09(14) . . ?
N2 N1 C9 111.90(15) . . ?
N2 N1 Zn1 125.09(12) . . ?
C9 N1 Zn1 122.86(12) . . ?
N2 C1 N3 131.73(18) . . ?
N2 C1 C2 113.45(16) . . ?
N3 C1 C2 114.76(16) . . ?
C27 O2 Zn1 128.58(13) . . ?
N1 N2 C1 123.05(16) . . ?
C8 C2 C3 117.06(19) . . ?
C8 C2 C1 121.51(18) . . ?
C3 C2 C1 121.41(17) . . ?
N4 N3 C1 121.76(16) . . ?
C4 C3 C2 121.63(19) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
N3 N4 C15 112.59(16) . . ?
N3 N4 Zn1 126.26(12) . . ?
C15 N4 Zn1 121.07(13) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C7 116.9(2) . . ?
C4 C5 C6 121.3(2) . . ?
C7 C5 C6 121.7(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 C8 122.1(2) . . ?
C5 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C2 C8 C7 120.9(2) . . ?
C2 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C14 119.63(17) . . ?
C10 C9 N1 117.90(17) . . ?
C14 C9 N1 122.46(17) . . ?
C11 C10 C9 119.83(19) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.50(19) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C13 C14 C9 119.74(19) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C20 C15 C16 119.94(19) . . ?
C20 C15 N4 117.57(18) . . ?
C16 C15 N4 122.49(18) . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
O1 C21 C22 123.4(2) . . ?
O1 C21 C26 120.2(2) . . ?
C22 C21 C26 116.4(2) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
O2 C27 C28 124.2(2) . . ?
O2 C27 C32 119.7(2) . . ?
C28 C27 C32 116.1(2) . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 122.4(2) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C31 118.5(2) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 122.0(2) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
C34 C33 C37 108.12(17) . . ?
C34 C33 C38 125.90(19) . . ?
C37 C33 C38 125.96(19) . . ?
C34 C33 Co1 69.81(11) . . ?
C37 C33 Co1 69.50(11) . . ?
C38 C33 Co1 127.52(15) . . ?
C35 C34 C33 107.86(17) . . ?
C35 C34 C39 126.08(19) . . ?
C33 C34 C39 126.01(19) . . ?
C35 C34 Co1 69.44(11) . . ?
C33 C34 Co1 69.36(11) . . ?
C39 C34 Co1 128.67(15) . . ?
C34 C35 C36 108.31(17) . . ?
C34 C35 C40 125.44(19) . . ?
C36 C35 C40 126.20(19) . . ?
C34 C35 Co1 69.79(11) . . ?
C36 C35 Co1 69.38(11) . . ?
C40 C35 Co1 128.72(15) . . ?
C35 C36 C37 107.93(17) . . ?
C35 C36 C41 125.52(19) . . ?
C37 C36 C41 126.54(19) . . ?
C35 C36 Co1 69.70(11) . . ?
C37 C36 Co1 69.65(11) . . ?
C41 C36 Co1 127.04(14) . . ?
C36 C37 C33 107.78(17) . . ?
C36 C37 C42 126.74(18) . . ?
C33 C37 C42 125.46(18) . . ?
C36 C37 Co1 69.38(11) . . ?
C33 C37 Co1 69.46(11) . . ?
C42 C37 Co1 127.49(14) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C47 108.2(2) . . ?
C44 C43 C48 125.7(2) . . ?
C47 C43 C48 126.0(2) . . ?
C44 C43 Co1 69.75(12) . . ?
C47 C43 Co1 69.31(12) . . ?
C48 C43 Co1 128.37(17) . . ?
C43 C44 C45 107.9(2) . . ?
C43 C44 C49 126.6(2) . . ?
C45 C44 C49 125.5(2) . . ?
C43 C44 Co1 69.56(12) . . ?
C45 C44 Co1 69.57(12) . . ?
C49 C44 Co1 127.99(16) . . ?
C46 C45 C44 108.4(2) . . ?
C46 C45 C50 127.1(2) . . ?
C44 C45 C50 124.6(2) . . ?
C46 C45 Co1 69.42(13) . . ?
C44 C45 Co1 69.65(12) . . ?
C50 C45 Co1 127.61(17) . . ?
C45 C46 C47 107.9(2) . . ?
C45 C46 C51 125.9(3) . . ?
C47 C46 C51 126.2(3) . . ?
C45 C46 Co1 69.87(12) . . ?
C47 C46 Co1 69.43(12) . . ?
C51 C46 Co1 127.23(16) . . ?
C43 C47 C46 107.7(2) . . ?
C43 C47 C52 126.1(2) . . ?
C46 C47 C52 126.2(2) . . ?
C43 C47 Co1 69.69(12) . . ?
C46 C47 Co1 69.47(13) . . ?
C52 C47 Co1 127.81(17) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl1 C53 Cl2 111.86(14) . . ?
Cl1 C53 H53A 109.2 . . ?
Cl2 C53 H53A 109.2 . . ?
Cl1 C53 H53B 109.2 . . ?
Cl2 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
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
Zn1 O1 1.9240(15) . ?
Zn1 O2 1.9459(15) . ?
Zn1 N4 2.0236(16) . ?
Zn1 N1 2.0319(16) . ?
Co1 C36 2.0441(19) . ?
Co1 C47 2.046(2) . ?
Co1 C46 2.046(2) . ?
Co1 C33 2.047(2) . ?
Co1 C37 2.0476(19) . ?
Co1 C35 2.048(2) . ?
Co1 C43 2.051(2) . ?
Co1 C45 2.052(2) . ?
Co1 C34 2.053(2) . ?
Co1 C44 2.054(2) . ?
Cl1 C53 1.734(2) . ?
O1 C21 1.307(3) . ?
N1 N2 1.303(2) . ?
N1 C9 1.427(2) . ?
C1 N2 1.345(2) . ?
C1 N3 1.353(2) . ?
C1 C2 1.490(3) . ?
Cl2 C53 1.761(2) . ?
O2 C27 1.277(3) . ?
C2 C8 1.386(3) . ?
C2 C3 1.392(3) . ?
N3 N4 1.306(2) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
N4 C15 1.422(2) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C7 1.385(3) . ?
C5 C6 1.504(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C14 C13 1.382(3) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C15 C20 1.390(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.403(3) . ?
C21 C26 1.418(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.412(3) . ?
C27 C32 1.413(3) . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.342(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.424(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.430(3) . ?
C33 C37 1.435(3) . ?
C33 C38 1.498(3) . ?
C34 C35 1.429(3) . ?
C34 C39 1.492(3) . ?
C35 C36 1.430(3) . ?
C35 C40 1.495(3) . ?
C36 C37 1.432(3) . ?
C36 C41 1.495(3) . ?
C37 C42 1.492(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.427(3) . ?
C43 C47 1.435(3) . ?
C43 C48 1.489(3) . ?
C44 C45 1.430(3) . ?
C44 C49 1.503(3) . ?
C45 C46 1.426(4) . ?
C45 C50 1.499(4) . ?
C46 C47 1.437(4) . ?
C46 C51 1.497(3) . ?
C47 C52 1.495(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
