#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:41:45 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063236.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_7063236
loop_
_publ_author_name
'Pantelis, Konstantinos N.'
'Skiadas, Sotiris G.'
'Lada, Zoi G.'
'Clérac, Rodolphe'
'Sanakis, Yiannis'
'Dechambenoit, Pierre'
'Perlepes, Spyros P.'
_publ_section_title
;
 Hexanuclear {ZnII4FeIII2} and {ZnII4CrIII2} complexes from the use of
 potentially tetradentate NOO′O′′ Schiff-base ligands
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11221
_journal_page_last               11232
_journal_paper_doi               10.1039/D4NJ02030H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'C84 H58 Cr2 N8 O26 Zn4, 2(C2 H6 O), 4(C2 H3 N)'
_chemical_formula_sum            'C96 H82 Cr2 N12 O28 Zn4'
_chemical_formula_weight         2217.21
_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-2019/3
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                109.169(2)
_cell_angle_beta                 90.594(2)
_cell_angle_gamma                113.395(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3043(5)
_cell_length_b                   14.2093(6)
_cell_length_c                   15.7458(7)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.52
_cell_volume                     2354.85(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WingX, v.2021.3, (Farrugia)'
_computing_publication_material  'Mercury, 2023.3.1, CCDC'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2014)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1684
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87772
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.091
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_min         1.828
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.6952
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_description       shunk
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8353
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0326
_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)+(0.0338P)²+1.4918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7290
_reflns_number_total             8353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02030h2.cif
_cod_data_source_block           2_4MeCN_2EtOH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063234--7063236.cif.
;
_cod_database_code               7063236
_shelx_shelxl_version_number     2019/3
_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   0.869
_shelx_estimated_absorpt_t_max   0.962
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
Zn2 Zn 0.48932(2) 0.38279(2) 0.46487(2) 0.01229(8) Uani 1 1 d . . . . .
Zn1 Zn 0.24571(2) 0.16169(2) 0.16992(2) 0.01553(8) Uani 1 1 d . . . . .
Cr1 Cr 0.58923(3) 0.47008(3) 0.21917(2) 0.01138(9) Uani 1 1 d . . . . .
O7 O 0.61798(12) 0.53600(12) 0.52889(10) 0.0135(3) Uani 1 1 d . . . . .
O4 O 0.61433(13) 0.41592(12) 0.09425(10) 0.0160(3) Uani 1 1 d . . . . .
O3 O 0.59444(14) 0.70245(12) 0.45763(10) 0.0165(3) Uani 1 1 d . . . . .
O2 O 0.57781(13) 0.55075(12) 0.34636(10) 0.0132(3) Uani 1 1 d . . . . .
O5 O 0.42036(13) 0.35942(12) 0.19314(10) 0.0145(3) Uani 1 1 d . . . . .
O8 O 0.39968(13) 0.26477(12) 0.34110(10) 0.0153(3) Uani 1 1 d . . . . .
O11 O 0.02624(14) 0.10731(13) 0.07256(11) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.63787(13) 0.37047(12) 0.24794(10) 0.0160(3) Uani 1 1 d . . . . .
O10 O 0.07989(14) 0.05330(13) 0.17342(11) 0.0208(4) Uani 1 1 d . . . . .
O6 O 0.23251(13) 0.30193(12) 0.21387(11) 0.0168(3) Uani 1 1 d . . . . .
O9 O 0.34099(14) 0.10781(13) 0.22508(11) 0.0193(4) Uani 1 1 d . . . . .
O13 O 0.27322(15) 0.10902(15) 0.04287(11) 0.0226(4) Uani 1 1 d D . . . .
O14 O 0.47223(15) 0.21038(13) -0.01462(12) 0.0240(4) Uani 1 1 d . . . . .
H14 H 0.514416 0.274651 0.021784 0.036 Uiso 1 1 calc R U . . .
O12 O -0.10728(15) -0.01449(16) 0.11541(12) 0.0310(4) Uani 1 1 d . . . . .
N3 N 0.61952(16) 0.32619(15) 0.43997(12) 0.0128(4) Uani 1 1 d . . . . .
N1 N 0.76214(16) 0.58226(15) 0.25378(12) 0.0131(4) Uani 1 1 d . . . . .
N2 N 0.51576(16) 0.55813(15) 0.17655(12) 0.0150(4) Uani 1 1 d . . . . .
N4 N -0.00233(17) 0.04890(16) 0.11858(13) 0.0178(4) Uani 1 1 d . . . . .
C35 C 0.73103(19) 0.38653(18) 0.44177(15) 0.0135(5) Uani 1 1 d . . . . .
H35 H 0.779835 0.349234 0.419000 0.016 Uiso 1 1 calc R U . . .
C36 C 0.5824(2) 0.21085(18) 0.41200(15) 0.0141(5) Uani 1 1 d . . . . .
C8 C 0.78023(19) 0.69449(18) 0.28228(14) 0.0139(5) Uani 1 1 d . . . . .
C7 C 0.8525(2) 0.55668(19) 0.24613(15) 0.0167(5) Uani 1 1 d . . . . .
H7 H 0.930349 0.614376 0.256338 0.020 Uiso 1 1 calc R U . . .
C42 C 0.40436(19) 0.17450(18) 0.30216(15) 0.0147(5) Uani 1 1 d . . . . .
C28 C 0.33101(19) 0.37948(18) 0.21667(15) 0.0143(5) Uani 1 1 d . . . . .
C37 C 0.6461(2) 0.17077(19) 0.45308(16) 0.0189(5) Uani 1 1 d . . . . .
H37 H 0.714785 0.220789 0.498141 0.023 Uiso 1 1 calc R U . . .
C13 C 0.70845(19) 0.72864(18) 0.34202(15) 0.0144(5) Uani 1 1 d . . . . .
C22 C 0.42007(19) 0.57562(18) 0.21984(15) 0.0164(5) Uani 1 1 d . . . . .
C15 C 0.6733(2) 0.48970(19) 0.05660(15) 0.0170(5) Uani 1 1 d . . . . .
C21 C 0.5546(2) 0.59832(18) 0.11466(15) 0.0181(5) Uani 1 1 d . . . . .
H21 H 0.520341 0.641744 0.100586 0.022 Uiso 1 1 calc R U . . .
C29 C 0.73326(19) 0.57423(18) 0.51994(15) 0.0142(5) Uani 1 1 d . . . . .
C12 C 0.7197(2) 0.83633(19) 0.36548(17) 0.0203(5) Uani 1 1 d . . . . .
H12 H 0.672964 0.861132 0.407202 0.024 Uiso 1 1 calc R U . . .
C14 C 0.62139(19) 0.65478(18) 0.38412(15) 0.0135(5) Uani 1 1 d . . . . .
C27 C 0.3353(2) 0.49159(18) 0.24446(15) 0.0160(5) Uani 1 1 d . . . . .
C34 C 0.78840(19) 0.50475(18) 0.47492(15) 0.0144(5) Uani 1 1 d . . . . .
C23 C 0.4109(2) 0.67541(19) 0.24096(17) 0.0228(5) Uani 1 1 d . . . . .
H23 H 0.467707 0.732640 0.224791 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8426(2) 0.44690(19) 0.22324(15) 0.0172(5) Uani 1 1 d . . . . .
C41 C 0.4799(2) 0.13700(18) 0.34636(15) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.7364(2) 0.35941(19) 0.22794(15) 0.0157(5) Uani 1 1 d . . . . .
C9 C 0.8611(2) 0.76658(19) 0.24649(16) 0.0190(5) Uani 1 1 d . . . . .
H9 H 0.910469 0.743500 0.206518 0.023 Uiso 1 1 calc R U . . .
C5 C 0.9459(2) 0.4286(2) 0.20457(16) 0.0231(5) Uani 1 1 d . . . . .
H5 H 1.016610 0.487171 0.201675 0.028 Uiso 1 1 calc R U . . .
C33 C 0.9092(2) 0.55201(19) 0.46326(16) 0.0189(5) Uani 1 1 d . . . . .
H33 H 0.944814 0.505093 0.431776 0.023 Uiso 1 1 calc R U . . .
C38 C 0.6101(2) 0.0591(2) 0.42880(18) 0.0255(6) Uani 1 1 d . . . . .
H38 H 0.653612 0.032490 0.457572 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6475(2) 0.58074(19) 0.06568(15) 0.0193(5) Uani 1 1 d . . . . .
C11 C 0.7985(2) 0.9070(2) 0.32821(18) 0.0265(6) Uani 1 1 d . . . . .
H11 H 0.803905 0.979269 0.342957 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8691(2) 0.8725(2) 0.26970(17) 0.0241(6) Uani 1 1 d . . . . .
H10 H 0.923812 0.921718 0.245040 0.029 Uiso 1 1 calc R U . . .
C2 C 0.7407(2) 0.2583(2) 0.21505(16) 0.0209(5) Uani 1 1 d . . . . .
H2 H 0.671699 0.199353 0.219516 0.025 Uiso 1 1 calc R U . . .
C40 C 0.4468(2) 0.02440(19) 0.32163(17) 0.0223(5) Uani 1 1 d . . . . .
H40 H 0.379183 -0.026429 0.275830 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2464(2) 0.51106(19) 0.29133(16) 0.0195(5) Uani 1 1 d . . . . .
H26 H 0.190244 0.455341 0.309357 0.023 Uiso 1 1 calc R U . . .
C25 C 0.2390(2) 0.6105(2) 0.31194(18) 0.0253(6) Uani 1 1 d . . . . .
H25 H 0.178435 0.623131 0.344387 0.030 Uiso 1 1 calc R U . . .
C31 C 0.9249(2) 0.7312(2) 0.5449(2) 0.0284(6) Uani 1 1 d . . . . .
H31 H 0.971917 0.808393 0.570779 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3198(2) 0.6913(2) 0.28522(19) 0.0282(6) Uani 1 1 d . . . . .
H24 H 0.312724 0.758536 0.297381 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7113(2) 0.6550(2) 0.02350(16) 0.0243(6) Uani 1 1 d . . . . .
H19 H 0.691764 0.714531 0.027644 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7609(2) 0.4757(2) 0.00504(16) 0.0241(6) Uani 1 1 d . . . . .
H16 H 0.776843 0.413253 -0.003944 0.029 Uiso 1 1 calc R U . . .
C32 C 0.9769(2) 0.6639(2) 0.49605(19) 0.0263(6) Uani 1 1 d . . . . .
H32 H 1.057227 0.694396 0.485579 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8066(2) 0.68837(19) 0.55655(17) 0.0218(5) Uani 1 1 d . . . . .
H30 H 0.773738 0.736811 0.590009 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9466(2) 0.3286(2) 0.19053(18) 0.0281(6) Uani 1 1 d . . . . .
H4 H 1.016704 0.317414 0.177187 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8427(2) 0.2428(2) 0.19611(18) 0.0274(6) Uani 1 1 d . . . . .
H3 H 0.842542 0.173237 0.186717 0.033 Uiso 1 1 calc R U . . .
C39 C 0.5108(2) -0.0144(2) 0.36265(19) 0.0288(6) Uani 1 1 d . . . . .
H39 H 0.486677 -0.091316 0.345471 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8013(2) 0.6428(2) -0.02360(17) 0.0300(6) Uani 1 1 d . . . . .
H18 H 0.846678 0.695369 -0.049144 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8248(2) 0.5518(2) -0.03319(17) 0.0300(6) Uani 1 1 d . . . . .
H17 H 0.885865 0.542016 -0.066566 0.036 Uiso 1 1 calc R U . . .
N6 N 0.8423(2) 0.1572(2) 0.6053(2) 0.0492(7) Uani 1 1 d . . . . .
C48 C 0.5472(2) 0.1545(2) -0.0449(2) 0.0307(6) Uani 1 1 d . . . . .
H48A H 0.596190 0.159975 0.008237 0.037 Uiso 1 1 calc R U . . .
H48B H 0.602084 0.188917 -0.082426 0.037 Uiso 1 1 calc R U . . .
C47 C 0.4691(3) 0.0360(2) -0.1002(2) 0.0431(8) Uani 1 1 d . . . . .
H47A H 0.418867 0.001193 -0.061505 0.065 Uiso 1 1 calc R U . . .
H47B H 0.519696 -0.002004 -0.124349 0.065 Uiso 1 1 calc R U . . .
H47C H 0.417798 0.031355 -0.150811 0.065 Uiso 1 1 calc R U . . .
C45 C 0.8407(3) -0.0262(3) 0.6062(2) 0.0436(8) Uani 1 1 d . . . . .
H45A H 0.849769 -0.022079 0.669387 0.065 Uiso 1 1 calc R U . . .
H45B H 0.906781 -0.038454 0.577686 0.065 Uiso 1 1 calc R U . . .
H45C H 0.764138 -0.087213 0.572449 0.065 Uiso 1 1 calc R U . . .
C46 C 0.8430(3) 0.0751(3) 0.6048(2) 0.0404(7) Uani 1 1 d . . . . .
C44 C 0.1235(3) -0.2384(3) 0.1104(2) 0.0502(9) Uani 1 1 d . . . . .
C43 C 0.1438(3) -0.1644(3) 0.0623(2) 0.0541(9) Uani 1 1 d . . . . .
H43A H 0.154511 -0.199203 0.000008 0.081 Uiso 1 1 calc R U . . .
H43B H 0.216114 -0.096629 0.093648 0.081 Uiso 1 1 calc R U . . .
H43C H 0.074676 -0.146785 0.060480 0.081 Uiso 1 1 calc R U . . .
N5 N 0.1054(3) -0.3020(4) 0.1452(3) 0.0913(14) Uani 1 1 d . . . . .
H13A H 0.218(3) 0.081(4) 0.000(2) 0.110 Uiso 1 1 d D U . . .
H13B H 0.336(3) 0.148(4) 0.030(3) 0.110 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'
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'
Cr Cr 0.3209 0.6236 '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
O3 Zn2 O7 117.54(6) 2_666 . ?
O3 Zn2 O8 97.54(6) 2_666 . ?
O7 Zn2 O8 144.92(6) . . ?
O3 Zn2 N3 98.01(7) 2_666 . ?
O7 Zn2 N3 89.35(7) . . ?
O8 Zn2 N3 85.09(6) . . ?
O3 Zn2 O7 96.76(6) 2_666 2_666 ?
O7 Zn2 O7 83.10(6) . 2_666 ?
O8 Zn2 O7 93.79(6) . 2_666 ?
N3 Zn2 O7 165.21(6) . 2_666 ?
O3 Zn2 Zn2 112.65(4) 2_666 2_666 ?
O7 Zn2 Zn2 42.07(4) . 2_666 ?
O8 Zn2 Zn2 125.85(4) . 2_666 ?
N3 Zn2 Zn2 130.17(5) . 2_666 ?
O7 Zn2 Zn2 41.02(4) 2_666 2_666 ?
O6 Zn1 O9 130.53(6) . . ?
O6 Zn1 O13 117.29(7) . . ?
O9 Zn1 O13 98.67(7) . . ?
O6 Zn1 O10 102.47(6) . . ?
O9 Zn1 O10 98.66(6) . . ?
O13 Zn1 O10 105.77(7) . . ?
O1 Cr1 O4 90.77(6) . . ?
O1 Cr1 O5 89.12(6) . . ?
O4 Cr1 O5 93.40(6) . . ?
O1 Cr1 O2 96.05(6) . . ?
O4 Cr1 O2 170.36(6) . . ?
O5 Cr1 O2 93.52(6) . . ?
O1 Cr1 N1 88.76(7) . . ?
O4 Cr1 N1 89.68(7) . . ?
O5 Cr1 N1 176.28(7) . . ?
O2 Cr1 N1 83.67(7) . . ?
O1 Cr1 N2 171.88(7) . . ?
O4 Cr1 N2 86.14(7) . . ?
O5 Cr1 N2 83.58(7) . . ?
O2 Cr1 N2 87.97(7) . . ?
N1 Cr1 N2 98.72(7) . . ?
C29 O7 Zn2 127.42(14) . . ?
C29 O7 Zn2 125.63(13) . 2_666 ?
Zn2 O7 Zn2 96.90(6) . 2_666 ?
C15 O4 Cr1 118.05(13) . . ?
C14 O3 Zn2 119.91(14) . 2_666 ?
C14 O2 Cr1 124.74(14) . . ?
C28 O5 Cr1 125.62(14) . . ?
C42 O8 Zn2 128.61(14) . . ?
C1 O1 Cr1 123.86(14) . . ?
N4 O10 Zn1 112.24(13) . . ?
C28 O6 Zn1 110.23(14) . . ?
C42 O9 Zn1 114.95(14) . . ?
Zn1 O13 H13A 121(3) . . ?
Zn1 O13 H13B 117(4) . . ?
H13A O13 H13B 110(4) . . ?
C48 O14 H14 109.5 . . ?
C35 N3 C36 117.65(18) . . ?
C35 N3 Zn2 124.89(15) . . ?
C36 N3 Zn2 117.28(14) . . ?
C7 N1 C8 120.77(18) . . ?
C7 N1 Cr1 123.62(15) . . ?
C8 N1 Cr1 115.48(13) . . ?
C21 N2 C22 120.22(19) . . ?
C21 N2 Cr1 122.30(16) . . ?
C22 N2 Cr1 117.47(14) . . ?
O11 N4 O12 122.92(19) . . ?
O11 N4 O10 119.32(18) . . ?
O12 N4 O10 117.76(18) . . ?
N3 C35 C34 126.3(2) . . ?
N3 C35 H35 116.9 . . ?
C34 C35 H35 116.9 . . ?
C37 C36 C41 119.8(2) . . ?
C37 C36 N3 119.32(19) . . ?
C41 C36 N3 120.85(19) . . ?
C9 C8 C13 120.4(2) . . ?
C9 C8 N1 120.9(2) . . ?
C13 C8 N1 118.49(19) . . ?
N1 C7 C6 124.3(2) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
O8 C42 O9 121.6(2) . . ?
O8 C42 C41 121.66(19) . . ?
O9 C42 C41 116.70(19) . . ?
O6 C28 O5 120.0(2) . . ?
O6 C28 C27 117.40(19) . . ?
O5 C28 C27 122.60(19) . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C12 C13 C8 119.0(2) . . ?
C12 C13 C14 118.4(2) . . ?
C8 C13 C14 122.56(19) . . ?
C23 C22 C27 119.2(2) . . ?
C23 C22 N2 121.5(2) . . ?
C27 C22 N2 119.29(19) . . ?
O4 C15 C16 119.5(2) . . ?
O4 C15 C20 121.9(2) . . ?
C16 C15 C20 118.6(2) . . ?
N2 C21 C20 123.4(2) . . ?
N2 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
O7 C29 C30 120.0(2) . . ?
O7 C29 C34 122.9(2) . . ?
C30 C29 C34 117.1(2) . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O3 C14 O2 122.8(2) . . ?
O3 C14 C13 115.95(19) . . ?
O2 C14 C13 121.29(19) . . ?
C26 C27 C22 119.2(2) . . ?
C26 C27 C28 118.0(2) . . ?
C22 C27 C28 122.7(2) . . ?
C33 C34 C29 119.5(2) . . ?
C33 C34 C35 115.8(2) . . ?
C29 C34 C35 124.7(2) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 118.1(2) . . ?
C1 C6 C7 122.2(2) . . ?
C40 C41 C36 118.6(2) . . ?
C40 C41 C42 118.9(2) . . ?
C36 C41 C42 122.55(19) . . ?
O1 C1 C2 118.9(2) . . ?
O1 C1 C6 123.2(2) . . ?
C2 C1 C6 117.8(2) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C32 C33 C34 122.0(2) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C19 C20 C15 119.5(2) . . ?
C19 C20 C21 118.6(2) . . ?
C15 C20 C21 121.9(2) . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C39 C40 C41 121.1(2) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C30 C31 C32 121.4(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C33 C32 C31 118.3(2) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
O14 C48 C47 108.8(2) . . ?
O14 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
O14 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 C45 177.9(4) . . ?
N5 C44 C43 176.8(4) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O3 2.0058(15) 2_666 ?
Zn2 O7 2.0126(15) . ?
Zn2 O8 2.0414(15) . ?
Zn2 N3 2.0484(18) . ?
Zn2 O7 2.0549(14) 2_666 ?
Zn2 Zn2 3.0443(5) 2_666 ?
Zn1 O6 1.9570(15) . ?
Zn1 O9 1.9604(15) . ?
Zn1 O13 1.9769(17) . ?
Zn1 O10 2.0249(16) . ?
Cr1 O1 1.9118(15) . ?
Cr1 O4 1.9400(15) . ?
Cr1 O5 1.9806(15) . ?
Cr1 O2 1.9927(15) . ?
Cr1 N1 2.0190(18) . ?
Cr1 N2 2.0663(18) . ?
O7 C29 1.330(3) . ?
O4 C15 1.338(3) . ?
O3 C14 1.257(3) . ?
O2 C14 1.270(3) . ?
O5 C28 1.271(3) . ?
O8 C42 1.252(3) . ?
O11 N4 1.227(2) . ?
O1 C1 1.312(3) . ?
O10 N4 1.292(2) . ?
O6 C28 1.262(3) . ?
O9 C42 1.272(3) . ?
O13 H13A 0.826(19) . ?
O13 H13B 0.826(19) . ?
O14 C48 1.431(3) . ?
O14 H14 0.8400 . ?
O12 N4 1.236(3) . ?
N3 C35 1.291(3) . ?
N3 C36 1.420(3) . ?
N1 C7 1.295(3) . ?
N1 C8 1.428(3) . ?
N2 C21 1.290(3) . ?
N2 C22 1.432(3) . ?
C35 C34 1.438(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(3) . ?
C36 C41 1.403(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.399(3) . ?
C7 C6 1.434(3) . ?
C7 H7 0.9500 . ?
C42 C41 1.502(3) . ?
C28 C27 1.485(3) . ?
C37 C38 1.379(3) . ?
C37 H37 0.9500 . ?
C13 C12 1.399(3) . ?
C13 C14 1.506(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.409(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.414(3) . ?
C21 C20 1.443(3) . ?
C21 H21 0.9500 . ?
C29 C30 1.411(3) . ?
C29 C34 1.421(3) . ?
C12 C11 1.385(3) . ?
C12 H12 0.9500 . ?
C27 C26 1.393(3) . ?
C34 C33 1.409(3) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C6 C5 1.410(3) . ?
C6 C1 1.425(3) . ?
C41 C40 1.396(3) . ?
C1 C2 1.406(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C5 C4 1.370(4) . ?
C5 H5 0.9500 . ?
C33 C32 1.374(3) . ?
C33 H33 0.9500 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C20 C19 1.408(3) . ?
C11 C10 1.379(4) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C40 C39 1.381(4) . ?
C40 H40 0.9500 . ?
C26 C25 1.383(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.380(4) . ?
C25 H25 0.9500 . ?
C31 C30 1.378(3) . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C19 C18 1.376(4) . ?
C19 H19 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C32 H32 0.9500 . ?
C30 H30 0.9500 . ?
C4 C3 1.401(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C39 H39 0.9500 . ?
C18 C17 1.395(4) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
N6 C46 1.168(4) . ?
C48 C47 1.501(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45 C46 1.436(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 N5 1.155(5) . ?
C44 C43 1.435(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
