#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:16:07 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128611.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_7128611
loop_
_publ_author_name
'van Wyk, Lisa M.'
'Loots, Leigh'
'Barbour, Leonard J.'
_publ_section_title
;
 Tuning extreme anisotropic thermal expansion in 1D coordination polymers
 through metal selection and solid solutions.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7693
_journal_page_last               7696
_journal_paper_doi               10.1039/d1cc01717a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C24 H16 Co0.08 N2 O4 Zn0.92'
_chemical_formula_sum            'C24 H16 Co0.08 N2 O4 Zn0.92'
_chemical_formula_weight         461.24
_chemical_name_common            ZnCoCP_HTphase
_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 space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-27 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.260(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.716(2)
_cell_length_b                   25.819(6)
_cell_length_c                   17.144(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.41
_cell_volume                     3370.9(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      270(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.439
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2014/5'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_description       Rod
_exptl_crystal_F_000             943
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     1590
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0627
_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)+(0.1501P)²+1.1118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3931
_reflns_number_total             6175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01717a3.cif
_cod_data_source_block           ZnCoCP_HTphase
_cod_depositor_comments
'Adding full bibliography for 7128604--7128617.cif.'
_cod_original_cell_volume        3370.8(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128611
_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   0.582
_shelx_estimated_absorpt_t_max   0.923
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
Zn1 Zn 0.2708(2) 0.88624(6) 0.05964(10) 0.0621(5) Uani 0.92 1 d . U P . .
Co1 Co 0.269(3) 0.8936(9) 0.0464(15) 0.051(3) Uani 0.08 1 d . U P . .
O1A O 0.514(3) 0.8699(12) 0.1005(12) 0.071(4) Uani 0.524(5) 1 d D U P A 1
O2A O 0.3581(15) 0.8559(4) 0.1897(7) 0.073(3) Uani 0.524(5) 1 d D U P A 1
O3A O 1.6899(17) 0.6894(5) 0.4819(10) 0.069(3) Uani 0.524(5) 1 d D U P A 1
O4A O 1.507(3) 0.6444(6) 0.5416(11) 0.056(3) Uani 0.524(5) 1 d D U P A 1
C1A C 0.5025(16) 0.8542(7) 0.1676(9) 0.065(3) Uani 0.524(5) 1 d D U P A 1
C2A C 0.6643(14) 0.8364(4) 0.2221(6) 0.066(3) Uani 0.524(5) 1 d D U P A 1
C3A C 0.8272(17) 0.8364(9) 0.2013(12) 0.061(4) Uani 0.524(5) 1 d D U P A 1
H3A H 0.841879 0.850698 0.153026 0.073 Uiso 0.524(5) 1 calc R U P A 1
C4A C 0.9710(19) 0.8158(7) 0.2493(9) 0.065(4) Uani 0.524(5) 1 d D U P A 1
H4A H 1.080475 0.817160 0.233279 0.078 Uiso 0.524(5) 1 calc R U P A 1
C5A C 0.9557(10) 0.7933(4) 0.3207(6) 0.068(2) Uani 0.524(5) 1 d D U P A 1
C6A C 0.7932(10) 0.7973(4) 0.3470(6) 0.079(3) Uani 0.524(5) 1 d D U P A 1
H6A H 0.780219 0.785515 0.396989 0.094 Uiso 0.524(5) 1 calc R U P A 1
C7A C 0.6520(10) 0.8190(4) 0.2975(6) 0.080(3) Uani 0.524(5) 1 d D U P A 1
H7A H 0.545059 0.821911 0.315526 0.096 Uiso 0.524(5) 1 calc R U P A 1
C8A C 1.1060(10) 0.7663(4) 0.3708(6) 0.069(2) Uani 0.524(5) 1 d D U P A 1
C9A C 1.2800(11) 0.7824(4) 0.3705(7) 0.086(3) Uani 0.524(5) 1 d D U P A 1
H9A H 1.301793 0.812705 0.344304 0.104 Uiso 0.524(5) 1 calc R U P A 1
C10A C 1.4194(10) 0.7534(4) 0.4090(6) 0.080(3) Uani 0.524(5) 1 d D U P A 1
H10A H 1.534303 0.762760 0.405566 0.096 Uiso 0.524(5) 1 calc R U P A 1
C11A C 1.3864(15) 0.7100(4) 0.4530(7) 0.063(3) Uani 0.524(5) 1 d D U P A 1
C12A C 1.2151(18) 0.6994(11) 0.4614(15) 0.063(4) Uani 0.524(5) 1 d D U P A 1
H12A H 1.192945 0.673827 0.496732 0.075 Uiso 0.524(5) 1 calc R U P A 1
C13A C 1.076(2) 0.7257(10) 0.4185(13) 0.063(4) Uani 0.524(5) 1 d D U P A 1
H13A H 0.961605 0.715837 0.421963 0.076 Uiso 0.524(5) 1 calc R U P A 1
C14A C 1.5378(18) 0.6791(5) 0.4925(9) 0.058(3) Uani 0.524(5) 1 d D U P A 1
N1A N 0.229(3) 0.9575(4) 0.1144(7) 0.070(2) Uani 0.654(16) 1 d D U P A 3
N2A N 0.292(2) 0.9406(4) -0.0311(7) 0.067(2) Uani 0.654(16) 1 d D U P A 3
C15A C 0.201(3) 0.9636(5) 0.1897(8) 0.090(3) Uani 0.654(16) 1 d D U P A 3
H15A H 0.207097 0.934749 0.222476 0.108 Uiso 0.654(16) 1 calc R U P A 3
C16A C 0.162(2) 1.0114(5) 0.2197(9) 0.101(3) Uani 0.654(16) 1 d D U P A 3
H16A H 0.142958 1.015181 0.271521 0.121 Uiso 0.654(16) 1 calc R U P A 3
C17A C 0.1548(18) 1.0534(5) 0.1683(9) 0.101(3) Uani 0.654(16) 1 d D U P A 3
H17A H 0.126167 1.085843 0.186196 0.122 Uiso 0.654(16) 1 calc R U P A 3
C18A C 0.1877(17) 1.0489(4) 0.0926(9) 0.085(3) Uani 0.654(16) 1 d D U P A 3
H18A H 0.186710 1.077597 0.059672 0.102 Uiso 0.654(16) 1 calc R U P A 3
C19A C 0.2231(19) 0.9991(4) 0.0671(7) 0.069(2) Uani 0.654(16) 1 d D U P A 3
C20A C 0.2584(15) 0.9898(4) -0.0137(7) 0.062(2) Uani 0.654(16) 1 d D U P A 3
C21A C 0.2631(15) 1.0287(4) -0.0707(8) 0.079(3) Uani 0.654(16) 1 d D U P A 3
H21A H 0.239568 1.062848 -0.058921 0.094 Uiso 0.654(16) 1 calc R U P A 3
C22A C 0.3016(17) 1.0165(5) -0.1424(8) 0.089(3) Uani 0.654(16) 1 d D U P A 3
H22A H 0.305585 1.042586 -0.179579 0.106 Uiso 0.654(16) 1 calc R U P A 3
C23A C 0.3354(17) 0.9654(5) -0.1617(7) 0.089(3) Uani 0.654(16) 1 d D U P A 3
H23A H 0.360519 0.956058 -0.211039 0.107 Uiso 0.654(16) 1 calc R U P A 3
C24A C 0.3288(19) 0.9292(5) -0.1011(7) 0.079(3) Uani 0.654(16) 1 d D U P A 3
H24A H 0.351773 0.894681 -0.111350 0.095 Uiso 0.654(16) 1 calc R U P A 3
O1B O 0.539(3) 0.8678(11) 0.0910(11) 0.052(3) Uani 0.476(5) 1 d D U P A 2
O2B O 0.3602(17) 0.8374(5) 0.1669(8) 0.074(3) Uani 0.476(5) 1 d D U P A 2
O3B O 1.6982(19) 0.6730(5) 0.4651(11) 0.063(3) Uani 0.476(5) 1 d D U P A 2
O4B O 1.521(3) 0.6324(6) 0.5324(12) 0.051(3) Uani 0.476(5) 1 d D U P A 2
C1B C 0.5106(18) 0.8440(8) 0.1507(9) 0.064(3) Uani 0.476(5) 1 d D U P A 2
C2B C 0.6648(16) 0.8169(5) 0.1994(7) 0.068(3) Uani 0.476(5) 1 d D U P A 2
C3B C 0.8335(19) 0.8275(11) 0.1900(14) 0.065(4) Uani 0.476(5) 1 d D U P A 2
H3B H 0.853510 0.851167 0.151508 0.078 Uiso 0.476(5) 1 calc R U P A 2
C4B C 0.975(2) 0.8042(8) 0.2358(11) 0.067(4) Uani 0.476(5) 1 d D U P A 2
H4B H 1.087914 0.813681 0.229808 0.081 Uiso 0.476(5) 1 calc R U P A 2
C5B C 0.9502(11) 0.7670(5) 0.2903(7) 0.070(3) Uani 0.476(5) 1 d D U P A 2
C6B C 0.7786(11) 0.7534(5) 0.2963(7) 0.083(3) Uani 0.476(5) 1 d D U P A 2
H6B H 0.758682 0.727900 0.332087 0.100 Uiso 0.476(5) 1 calc R U P A 2
C7B C 0.6348(12) 0.7772(5) 0.2496(7) 0.086(3) Uani 0.476(5) 1 d D U P A 2
H7B H 0.520958 0.766477 0.252326 0.103 Uiso 0.476(5) 1 calc R U P A 2
C8B C 1.1009(11) 0.7409(5) 0.3413(7) 0.065(2) Uani 0.476(5) 1 d D U P A 2
C9B C 1.2662(11) 0.7399(5) 0.3170(7) 0.081(3) Uani 0.476(5) 1 d D U P A 2
H9B H 1.280815 0.755926 0.269929 0.097 Uiso 0.476(5) 1 calc R U P A 2
C10B C 1.4074(11) 0.7155(4) 0.3620(6) 0.071(2) Uani 0.476(5) 1 d D U P A 2
H10B H 1.514489 0.714826 0.343649 0.085 Uiso 0.476(5) 1 calc R U P A 2
C11B C 1.3948(16) 0.6918(4) 0.4335(7) 0.058(3) Uani 0.476(5) 1 d D U P A 2
C12B C 1.229(2) 0.6912(11) 0.4549(17) 0.058(4) Uani 0.476(5) 1 d D U P A 2
H12B H 1.212092 0.673146 0.500006 0.070 Uiso 0.476(5) 1 calc R U P A 2
C13B C 1.088(2) 0.7164(11) 0.4113(15) 0.061(4) Uani 0.476(5) 1 d D U P A 2
H13B H 0.981377 0.716842 0.429833 0.073 Uiso 0.476(5) 1 calc R U P A 2
C14B C 1.5489(19) 0.6658(6) 0.4811(10) 0.056(3) Uani 0.476(5) 1 d D U P A 2
N1B N 0.228(6) 0.9616(8) 0.0948(13) 0.068(3) Uani 0.346(16) 1 d D U P A 4
N2B N 0.288(5) 0.9298(7) -0.0460(13) 0.066(3) Uani 0.346(16) 1 d D U P A 4
C15B C 0.191(5) 0.9738(9) 0.1668(14) 0.082(4) Uani 0.346(16) 1 d D U P A 4
H15B H 0.182057 0.947346 0.202697 0.098 Uiso 0.346(16) 1 calc R U P A 4
C16B C 0.167(4) 1.0250(9) 0.1894(15) 0.094(4) Uani 0.346(16) 1 d D U P A 4
H16B H 0.143860 1.034204 0.239202 0.113 Uiso 0.346(16) 1 calc R U P A 4
C17B C 0.181(4) 1.0609(8) 0.1296(16) 0.093(4) Uani 0.346(16) 1 d D U P A 4
H17B H 0.171067 1.095644 0.142802 0.112 Uiso 0.346(16) 1 calc R U P A 4
C18B C 0.207(3) 1.0509(7) 0.0530(15) 0.086(4) Uani 0.346(16) 1 d D U P A 4
H18B H 0.204979 1.076265 0.014407 0.103 Uiso 0.346(16) 1 calc R U P A 4
C19B C 0.236(4) 0.9984(7) 0.0398(13) 0.066(3) Uani 0.346(16) 1 d D U P A 4
C20B C 0.273(4) 0.9808(8) -0.0383(13) 0.070(3) Uani 0.346(16) 1 d D U P A 4
C21B C 0.293(4) 1.0162(8) -0.0993(14) 0.081(4) Uani 0.346(16) 1 d D U P A 4
H21B H 0.281504 1.051671 -0.092290 0.097 Uiso 0.346(16) 1 calc R U P A 4
C22B C 0.327(3) 0.9967(10) -0.1676(14) 0.089(4) Uani 0.346(16) 1 d D U P A 4
H22B H 0.338972 1.019029 -0.208991 0.107 Uiso 0.346(16) 1 calc R U P A 4
C23B C 0.347(4) 0.9438(9) -0.1776(13) 0.092(4) Uani 0.346(16) 1 d D U P A 4
H23B H 0.378131 0.930223 -0.223576 0.110 Uiso 0.346(16) 1 calc R U P A 4
C24B C 0.316(4) 0.9119(9) -0.1149(13) 0.081(4) Uani 0.346(16) 1 d D U P A 4
H24B H 0.315829 0.876179 -0.122314 0.097 Uiso 0.346(16) 1 calc R U P A 4
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'
Zn Zn 0.2839 1.4301 '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
O1A Zn1 O4B 152.3(10) . 4_475 ?
O4B Zn1 O1B 152.7(9) 4_475 . ?
N1A Zn1 N2A 77.6(4) . . ?
N1B Zn1 N2B 77.8(7) . . ?
O1A Zn1 O4A 143.7(10) . 4_475 ?
O1A Zn1 O3B 103.2(11) . 4_475 ?
O4A Zn1 O3B 61.6(6) 4_475 4_475 ?
O4B Zn1 O2B 102.5(7) 4_475 . ?
O1B Zn1 O2B 60.3(4) . . ?
O3B Zn1 O2B 102.6(5) 4_475 . ?
O1A Zn1 O2A 58.2(4) . . ?
O4A Zn1 O2A 97.6(6) 4_475 . ?
O1A Zn1 O3A 100.0(11) . 4_475 ?
O4A Zn1 O3A 57.7(4) 4_475 4_475 ?
O2A Zn1 O3A 105.3(4) . 4_475 ?
N2B Co1 N1B 87.2(12) . . ?
N2A Co1 O4B 109.8(14) . 4_475 ?
N2B Co1 O4B 105.6(17) . 4_475 ?
N1B Co1 O4B 97.7(18) . 4_475 ?
N2A Co1 N1A 85.5(10) . . ?
O4B Co1 O1B 140.4(14) 4_475 . ?
O1A Co1 O3B 99.6(14) . 4_475 ?
O1A Co1 O4A 130.1(14) . 4_475 ?
O1A Co1 C14B 122.9(15) . 4_475 ?
O4A Co1 C14B 31.1(8) 4_475 4_475 ?
O4B Co1 O2B 92.3(11) 4_475 . ?
O1B Co1 O2B 54.5(6) . . ?
O3B Co1 O2B 94.3(9) 4_475 . ?
C14B Co1 O2B 95.5(9) 4_475 . ?
O1A Co1 O2A 52.1(7) . . ?
O4A Co1 O2A 88.3(10) 4_475 . ?
C1A O1A Zn1 101.4(11) . . ?
C1A O1A Co1 108.6(13) . . ?
C1A O2A Zn1 81.8(7) . . ?
C1A O2A Co1 80.8(9) . . ?
C14A O3A Zn1 84.9(8) . 4_776 ?
C14A O4A Zn1 94.7(10) . 4_776 ?
C14A O4A Co1 94.1(12) . 4_776 ?
O2A C1A O1A 118.4(12) . . ?
O2A C1A C2A 121.3(10) . . ?
O1A C1A C2A 120.1(12) . . ?
C3A C2A C7A 116.7(9) . . ?
C3A C2A C1A 123.1(10) . . ?
C7A C2A C1A 120.2(9) . . ?
C2A C3A C4A 122.2(12) . . ?
C2A C3A H3A 118.9 . . ?
C4A C3A H3A 118.9 . . ?
C5A C4A C3A 121.2(12) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C4A C5A C6A 117.6(9) . . ?
C4A C5A C8A 122.5(9) . . ?
C6A C5A C8A 119.9(8) . . ?
C7A C6A C5A 119.2(8) . . ?
C7A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
C2A C7A C6A 122.5(8) . . ?
C2A C7A H7A 118.8 . . ?
C6A C7A H7A 118.8 . . ?
C13A C8A C9A 118.8(9) . . ?
C13A C8A C5A 120.6(9) . . ?
C9A C8A C5A 120.7(8) . . ?
C10A C9A C8A 120.3(8) . . ?
C10A C9A H9A 119.9 . . ?
C8A C9A H9A 119.9 . . ?
C9A C10A C11A 119.7(8) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C12A C11A C10A 118.5(9) . . ?
C12A C11A C14A 122.8(10) . . ?
C10A C11A C14A 118.6(9) . . ?
C13A C12A C11A 121.6(12) . . ?
C13A C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 . . ?
C8A C13A C12A 120.2(12) . . ?
C8A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
O3A C14A O4A 121.7(12) . . ?
O3A C14A C11A 120.6(10) . . ?
O4A C14A C11A 117.6(11) . . ?
O3A C14A Zn1 66.6(7) . 4_776 ?
O4A C14A Zn1 55.9(9) . 4_776 ?
C11A C14A Zn1 171.6(9) . 4_776 ?
C19A N1A C15A 119.3(8) . . ?
C19A N1A Co1 106.9(9) . . ?
C15A N1A Co1 133.8(10) . . ?
C19A N1A Zn1 114.9(6) . . ?
C15A N1A Zn1 125.8(8) . . ?
C24A N2A C20A 119.9(9) . . ?
C24A N2A Co1 125.1(11) . . ?
C20A N2A Co1 114.9(11) . . ?
C24A N2A Zn1 125.1(7) . . ?
C20A N2A Zn1 114.9(7) . . ?
N1A C15A C16A 122.3(11) . . ?
N1A C15A H15A 118.8 . . ?
C16A C15A H15A 118.8 . . ?
C15A C16A C17A 116.6(11) . . ?
C15A C16A H16A 121.7 . . ?
C17A C16A H16A 121.7 . . ?
C18A C17A C16A 122.6(10) . . ?
C18A C17A H17A 118.7 . . ?
C16A C17A H17A 118.7 . . ?
C17A C18A C19A 116.7(10) . . ?
C17A C18A H18A 121.6 . . ?
C19A C18A H18A 121.6 . . ?
N1A C19A C18A 122.4(9) . . ?
N1A C19A C20A 116.5(7) . . ?
C18A C19A C20A 121.1(9) . . ?
N2A C20A C21A 119.5(9) . . ?
N2A C20A C19A 115.8(7) . . ?
C21A C20A C19A 124.6(9) . . ?
C22A C21A C20A 120.3(10) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C23A 120.8(9) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C22A C23A C24A 115.1(10) . . ?
C22A C23A H23A 122.4 . . ?
C24A C23A H23A 122.4 . . ?
N2A C24A C23A 124.4(10) . . ?
N2A C24A H24A 117.8 . . ?
C23A C24A H24A 117.8 . . ?
C1B O1B Zn1 91.5(10) . . ?
C1B O1B Co1 98.9(12) . . ?
C1B O2B Zn1 85.1(8) . . ?
C1B O2B Co1 83.4(10) . . ?
O1B C1B O2B 122.9(12) . . ?
O1B C1B C2B 117.2(12) . . ?
O2B C1B C2B 119.5(12) . . ?
C3B C2B C7B 118.7(10) . . ?
C3B C2B C1B 121.6(10) . . ?
C7B C2B C1B 119.4(10) . . ?
C2B C3B C4B 121.8(13) . . ?
C2B C3B H3B 119.1 . . ?
C4B C3B H3B 119.1 . . ?
C5B C4B C3B 120.9(13) . . ?
C5B C4B H4B 119.6 . . ?
C3B C4B H4B 119.6 . . ?
C4B C5B C6B 117.5(10) . . ?
C4B C5B C8B 122.2(10) . . ?
C6B C5B C8B 120.2(8) . . ?
C5B C6B C7B 121.6(9) . . ?
C5B C6B H6B 119.2 . . ?
C7B C6B H6B 119.2 . . ?
C2B C7B C6B 119.0(9) . . ?
C2B C7B H7B 120.5 . . ?
C6B C7B H7B 120.5 . . ?
C13B C8B C9B 116.5(9) . . ?
C13B C8B C5B 124.0(9) . . ?
C9B C8B C5B 119.5(8) . . ?
C10B C9B C8B 121.0(9) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
C9B C10B C11B 122.2(9) . . ?
C9B C10B H10B 118.9 . . ?
C11B C10B H10B 118.9 . . ?
C12B C11B C10B 116.0(10) . . ?
C12B C11B C14B 122.7(11) . . ?
C10B C11B C14B 121.2(10) . . ?
C13B C12B C11B 122.1(13) . . ?
C13B C12B H12B 119.0 . . ?
C11B C12B H12B 119.0 . . ?
C8B C13B C12B 122.0(13) . . ?
C8B C13B H13B 119.0 . . ?
C12B C13B H13B 119.0 . . ?
O3B C14B O4B 121.2(13) . . ?
O3B C14B C11B 120.0(12) . . ?
O4B C14B C11B 118.4(12) . . ?
C19B N1B C15B 121.0(16) . . ?
C19B N1B Co1 107.7(14) . . ?
C15B N1B Co1 131.3(15) . . ?
C19B N1B Zn1 115.5(12) . . ?
C15B N1B Zn1 123.5(13) . . ?
C24B N2B C20B 117.8(15) . . ?
C24B N2B Co1 129.1(15) . . ?
C20B N2B Co1 113.1(14) . . ?
C24B N2B Zn1 127.6(13) . . ?
C20B N2B Zn1 114.6(11) . . ?
N1B C15B C16B 122.2(17) . . ?
N1B C15B H15B 118.9 . . ?
C16B C15B H15B 118.9 . . ?
C15B C16B C17B 113.2(17) . . ?
C15B C16B H16B 123.4 . . ?
C17B C16B H16B 123.4 . . ?
C18B C17B C16B 127.6(17) . . ?
C18B C17B H17B 116.2 . . ?
C16B C17B H17B 116.2 . . ?
C17B C18B C19B 112.8(17) . . ?
C17B C18B H18B 123.6 . . ?
C19B C18B H18B 123.6 . . ?
N1B C19B C18B 123.0(16) . . ?
N1B C19B C20B 116.9(13) . . ?
C18B C19B C20B 120.1(15) . . ?
N2B C20B C21B 123.1(15) . . ?
N2B C20B C19B 115.1(13) . . ?
C21B C20B C19B 121.9(15) . . ?
C22B C21B C20B 117.6(17) . . ?
C22B C21B H21B 121.2 . . ?
C20B C21B H21B 121.2 . . ?
C21B C22B C23B 121.2(17) . . ?
C21B C22B H22B 119.4 . . ?
C23B C22B H22B 119.4 . . ?
C22B C23B C24B 116.7(17) . . ?
C22B C23B H23B 121.7 . . ?
C24B C23B H23B 121.7 . . ?
N2B C24B C23B 123.4(17) . . ?
N2B C24B H24B 118.3 . . ?
C23B C24B H24B 118.3 . . ?
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 O1A 1.94(2) . ?
Zn1 O4B 1.97(2) 4_475 ?
Zn1 N1B 2.08(2) . ?
Zn1 O1B 2.107(19) . ?
Zn1 N1A 2.114(11) . ?
Zn1 N2A 2.123(11) . ?
Zn1 N2B 2.15(2) . ?
Zn1 O4A 2.157(19) 4_475 ?
Zn1 O3B 2.234(17) 4_475 ?
Zn1 O2B 2.246(15) . ?
Zn1 O2A 2.357(13) . ?
Zn1 O3A 2.391(15) 4_475 ?
Co1 N2A 1.83(3) . ?
Co1 N2B 1.86(3) . ?
Co1 N1B 1.99(3) . ?
Co1 O4B 2.00(3) 4_475 ?
Co1 O1A 2.06(3) . ?
Co1 N1A 2.07(3) . ?
Co1 O1B 2.20(3) . ?
Co1 O3B 2.23(3) 4_475 ?
Co1 O4A 2.23(3) 4_475 ?
Co1 C14B 2.43(3) 4_475 ?
Co1 O2B 2.53(3) . ?
Co1 O2A 2.63(3) . ?
O1A C1A 1.236(12) . ?
O2A C1A 1.234(11) . ?
O3A C14A 1.245(10) . ?
O4A C14A 1.278(11) . ?
C1A C2A 1.505(11) . ?
C2A C3A 1.361(12) . ?
C2A C7A 1.385(11) . ?
C3A C4A 1.378(11) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.377(12) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.403(10) . ?
C5A C8A 1.500(10) . ?
C6A C7A 1.386(11) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C13A 1.372(13) . ?
C8A C9A 1.407(11) . ?
C9A C10A 1.388(11) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.396(11) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.380(12) . ?
C11A C14A 1.485(11) . ?
C12A C13A 1.377(11) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
N1A C19A 1.342(10) . ?
N1A C15A 1.352(11) . ?
N2A C24A 1.308(10) . ?
N2A C20A 1.341(10) . ?
C15A C16A 1.386(11) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.394(15) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.366(15) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.401(11) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.473(11) . ?
C20A C21A 1.405(10) . ?
C21A C22A 1.347(14) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.395(13) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.407(12) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
O1B C1B 1.243(12) . ?
O2B C1B 1.248(11) . ?
O3B C14B 1.240(11) . ?
O4B C14B 1.275(11) . ?
C1B C2B 1.510(11) . ?
C2B C3B 1.364(12) . ?
C2B C7B 1.381(12) . ?
C3B C4B 1.375(12) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.374(13) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.389(11) . ?
C5B C8B 1.498(11) . ?
C6B C7B 1.402(12) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B C13B 1.373(14) . ?
C8B C9B 1.404(11) . ?
C9B C10B 1.382(12) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.388(12) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.386(13) . ?
C11B C14B 1.489(11) . ?
C12B C13B 1.378(12) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
N1B C19B 1.346(15) . ?
N1B C15B 1.349(16) . ?
N2B C24B 1.320(15) . ?
N2B C20B 1.329(15) . ?
C15B C16B 1.398(16) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.40(2) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.39(2) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.398(15) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.485(16) . ?
C20B C21B 1.415(16) . ?
C21B C22B 1.34(2) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.386(19) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.406(16) . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
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
Zn1 O2A C1A O1A 3(2) . . . . ?
Co1 O2A C1A O1A 1(2) . . . . ?
Zn1 O2A C1A C2A 179.6(15) . . . . ?
Co1 O2A C1A C2A 177.2(16) . . . . ?
Zn1 O1A C1A O2A -4(3) . . . . ?
Co1 O1A C1A O2A -1(3) . . . . ?
Zn1 O1A C1A C2A 179.6(13) . . . . ?
Co1 O1A C1A C2A -177.5(15) . . . . ?
O2A C1A C2A C3A -176.7(17) . . . . ?
O1A C1A C2A C3A 0(3) . . . . ?
O2A C1A C2A C7A 3(2) . . . . ?
O1A C1A C2A C7A 180(2) . . . . ?
C7A C2A C3A C4A 6(3) . . . . ?
C1A C2A C3A C4A -174.3(16) . . . . ?
C2A C3A C4A C5A 1(3) . . . . ?
C3A C4A C5A C6A -7(2) . . . . ?
C3A C4A C5A C8A 174.2(15) . . . . ?
C4A C5A C6A C7A 6(2) . . . . ?
C8A C5A C6A C7A -175.3(11) . . . . ?
C3A C2A C7A C6A -7(2) . . . . ?
C1A C2A C7A C6A 173.3(12) . . . . ?
C5A C6A C7A C2A 0.9(19) . . . . ?
C4A C5A C8A C13A -150(2) . . . . ?
C6A C5A C8A C13A 32(2) . . . . ?
C4A C5A C8A C9A 31(2) . . . . ?
C6A C5A C8A C9A -147.5(12) . . . . ?
C13A C8A C9A C10A 9(2) . . . . ?
C5A C8A C9A C10A -171.8(11) . . . . ?
C8A C9A C10A C11A -4.6(19) . . . . ?
C9A C10A C11A C12A -4(2) . . . . ?
C9A C10A C11A C14A 179.0(12) . . . . ?
C10A C11A C12A C13A 9(3) . . . . ?
C14A C11A C12A C13A -174(2) . . . . ?
C9A C8A C13A C12A -4(3) . . . . ?
C5A C8A C13A C12A 176.7(19) . . . . ?
C11A C12A C13A C8A -5(4) . . . . ?
Zn1 O3A C14A O4A 9.9(14) 4_776 . . . ?
Zn1 O3A C14A C11A -175.1(13) 4_776 . . . ?
Zn1 O4A C14A O3A -11.0(16) 4_776 . . . ?
Co1 O4A C14A O3A -18.4(17) 4_776 . . . ?
Zn1 O4A C14A C11A 173.9(11) 4_776 . . . ?
Co1 O4A C14A C11A 166.5(13) 4_776 . . . ?
Co1 O4A C14A Zn1 -7.4(6) 4_776 . . 4_776 ?
C12A C11A C14A O3A 178(2) . . . . ?
C10A C11A C14A O3A -5.2(19) . . . . ?
C12A C11A C14A O4A -6(3) . . . . ?
C10A C11A C14A O4A 170.0(14) . . . . ?
N1A Co1 N2A C24A 178.1(15) . . . . ?
N1A Co1 N2A C20A -6.0(16) . . . . ?
N1A Co1 N2A Zn1 88(42) . . . . ?
C19A N1A C15A C16A 1(3) . . . . ?
Co1 N1A C15A C16A -174.6(19) . . . . ?
Zn1 N1A C15A C16A -175.7(15) . . . . ?
N1A C15A C16A C17A 0(2) . . . . ?
C15A C16A C17A C18A -2(2) . . . . ?
C16A C17A C18A C19A 2.6(19) . . . . ?
C15A N1A C19A C18A -1(2) . . . . ?
Co1 N1A C19A C18A 176.4(14) . . . . ?
Zn1 N1A C19A C18A 176.8(12) . . . . ?
C15A N1A C19A C20A 178.8(15) . . . . ?
Co1 N1A C19A C20A -4.3(18) . . . . ?
Zn1 N1A C19A C20A -3.9(18) . . . . ?
C17A C18A C19A N1A -1(2) . . . . ?
C17A C18A C19A C20A 179.3(12) . . . . ?
C24A N2A C20A C21A -0.4(19) . . . . ?
Co1 N2A C20A C21A -176.5(13) . . . . ?
Zn1 N2A C20A C21A -177.8(9) . . . . ?
C24A N2A C20A C19A -178.6(13) . . . . ?
Co1 N2A C20A C19A 5.2(18) . . . . ?
Zn1 N2A C20A C19A 3.9(16) . . . . ?
N1A C19A C20A N2A 0.0(18) . . . . ?
C18A C19A C20A N2A 179.3(13) . . . . ?
N1A C19A C20A C21A -178.2(13) . . . . ?
C18A C19A C20A C21A 1.1(18) . . . . ?
N2A C20A C21A C22A 0.0(16) . . . . ?
C19A C20A C21A C22A 178.1(12) . . . . ?
C20A C21A C22A C23A 0.7(17) . . . . ?
C21A C22A C23A C24A -1.0(17) . . . . ?
C20A N2A C24A C23A 0(2) . . . . ?
Co1 N2A C24A C23A 175.8(16) . . . . ?
Zn1 N2A C24A C23A 177.2(12) . . . . ?
C22A C23A C24A N2A 0.6(19) . . . . ?
Zn1 O1B C1B O2B 4(2) . . . . ?
Co1 O1B C1B O2B 5(3) . . . . ?
Zn1 O1B C1B C2B 176.4(15) . . . . ?
Co1 O1B C1B C2B 177.5(16) . . . . ?
Zn1 O2B C1B O1B -4(2) . . . . ?
Co1 O2B C1B O1B -4(2) . . . . ?
Zn1 O2B C1B C2B -176.0(16) . . . . ?
Co1 O2B C1B C2B -176.7(17) . . . . ?
O1B C1B C2B C3B 15(3) . . . . ?
O2B C1B C2B C3B -172(2) . . . . ?
O1B C1B C2B C7B -159(2) . . . . ?
O2B C1B C2B C7B 14(2) . . . . ?
C7B C2B C3B C4B -8(3) . . . . ?
C1B C2B C3B C4B 178.0(19) . . . . ?
C2B C3B C4B C5B 4(3) . . . . ?
C3B C4B C5B C6B 1(3) . . . . ?
C3B C4B C5B C8B -179.8(18) . . . . ?
C4B C5B C6B C7B -1(2) . . . . ?
C8B C5B C6B C7B 179.7(13) . . . . ?
C3B C2B C7B C6B 8(2) . . . . ?
C1B C2B C7B C6B -178.1(14) . . . . ?
C5B C6B C7B C2B -3(2) . . . . ?
C4B C5B C8B C13B 159(2) . . . . ?
C6B C5B C8B C13B -22(3) . . . . ?
C4B C5B C8B C9B -22(2) . . . . ?
C6B C5B C8B C9B 156.8(13) . . . . ?
C13B C8B C9B C10B 0(2) . . . . ?
C5B C8B C9B C10B -178.9(12) . . . . ?
C8B C9B C10B C11B -1(2) . . . . ?
C9B C10B C11B C12B 4(2) . . . . ?
C9B C10B C11B C14B -179.8(13) . . . . ?
C10B C11B C12B C13B -6(3) . . . . ?
C14B C11B C12B C13B 178(2) . . . . ?
C9B C8B C13B C12B -1(3) . . . . ?
C5B C8B C13B C12B 177(2) . . . . ?
C11B C12B C13B C8B 4(4) . . . . ?
Co1 O3B C14B O4B 5.1(16) 4_776 . . . ?
Zn1 O3B C14B O4B -2.5(15) 4_776 . . . ?
Co1 O3B C14B C11B -167.5(15) 4_776 . . . ?
Zn1 O3B C14B C11B -175.1(14) 4_776 . . . ?
Co1 O3B C14B Zn1 7.6(6) 4_776 . . 4_776 ?
Zn1 O4B C14B O3B 2.8(17) 4_776 . . . ?
Co1 O4B C14B O3B -5.6(18) 4_776 . . . ?
Zn1 O4B C14B C11B 175.5(12) 4_776 . . . ?
Co1 O4B C14B C11B 167.1(14) 4_776 . . . ?
Co1 O4B C14B Zn1 -8.4(7) 4_776 . . 4_776 ?
C12B C11B C14B O3B -171(2) . . . . ?
C10B C11B C14B O3B 13(2) . . . . ?
C12B C11B C14B O4B 16(3) . . . . ?
C10B C11B C14B O4B -159.5(15) . . . . ?
N1B Co1 N2B C24B -179(3) . . . . ?
N1B Co1 N2B C20B 2(3) . . . . ?
N1B Co1 N2B Zn1 155(28) . . . . ?
C19B N1B C15B C16B -3(5) . . . . ?
Co1 N1B C15B C16B -180(3) . . . . ?
Zn1 N1B C15B C16B 179(3) . . . . ?
N1B C15B C16B C17B 1(4) . . . . ?
C15B C16B C17B C18B 3(4) . . . . ?
C16B C17B C18B C19B -6(4) . . . . ?
C15B N1B C19B C18B 0(5) . . . . ?
Co1 N1B C19B C18B 178(2) . . . . ?
Zn1 N1B C19B C18B 179(2) . . . . ?
C15B N1B C19B C20B -179(3) . . . . ?
Co1 N1B C19B C20B -1(4) . . . . ?
Zn1 N1B C19B C20B 0(4) . . . . ?
C17B C18B C19B N1B 4(4) . . . . ?
C17B C18B C19B C20B -178(3) . . . . ?
C24B N2B C20B C21B -2(4) . . . . ?
Co1 N2B C20B C21B 177(2) . . . . ?
Zn1 N2B C20B C21B 176(2) . . . . ?
C24B N2B C20B C19B 178(3) . . . . ?
Co1 N2B C20B C19B -3(4) . . . . ?
Zn1 N2B C20B C19B -4(3) . . . . ?
N1B C19B C20B N2B 3(4) . . . . ?
C18B C19B C20B N2B -176(3) . . . . ?
N1B C19B C20B C21B -177(3) . . . . ?
C18B C19B C20B C21B 5(4) . . . . ?
N2B C20B C21B C22B 0(4) . . . . ?
C19B C20B C21B C22B 180(3) . . . . ?
C20B C21B C22B C23B -1(4) . . . . ?
C21B C22B C23B C24B 4(4) . . . . ?
C20B N2B C24B C23B 6(4) . . . . ?
Co1 N2B C24B C23B -173(3) . . . . ?
Zn1 N2B C24B C23B -172(2) . . . . ?
C22B C23B C24B N2B -7(4) . . . . ?
