#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242950.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_7242950
loop_
_publ_author_name
'Hazari, Alokesh'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Drew, Michael G. B.'
'Ghosh, Ashutosh'
_publ_section_title
;
 Change in molecular shapes of the trinuclear CuII2ZnII complexes on
 Schiff base reduction: structural and theoretical investigations
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4848
_journal_page_last               4856
_journal_paper_doi               10.1039/D1CE00490E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C36 H44 Cu2 N10 O4 Zn'
_chemical_formula_weight         873.30
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.620(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.337(8)
_cell_length_b                   20.605(8)
_cell_length_c                   21.248(9)
_cell_measurement_reflns_used    85428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.17
_cell_volume                     7634(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85428
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.204
_diffrn_reflns_theta_max         25.204
_diffrn_reflns_theta_min         1.168
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.107
_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     979
_refine_ls_number_reflns         13581
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0909P)²+7.8953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8660
_reflns_number_total             13581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00490e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
Adding full bibliography for 7242949--7242950.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H88 Cu4 N20 O8 Zn2'
_cod_original_formula_weight         1746.60
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242950
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+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
Cu1A Cu 1.32392(4) 0.28444(3) 0.78277(3) 0.04348(18) Uani 1 1 d . . . . .
Cu2A Cu 1.57682(4) 0.27006(3) 0.77502(4) 0.0506(2) Uani 1 1 d . . . . .
Zn1A Zn 1.49961(4) 0.28473(3) 0.87477(3) 0.04492(18) Uani 1 1 d . . . . .
O10A O 1.3991(2) 0.34355(18) 0.8450(2) 0.0545(10) Uani 1 1 d . . . . .
C11A C 1.3831(3) 0.4056(3) 0.8560(3) 0.0567(15) Uani 1 1 d . . . . .
C12A C 1.4175(4) 0.4321(3) 0.9228(4) 0.0681(18) Uani 1 1 d . . . . .
H12A H 1.451089 0.407406 0.960198 0.082 Uiso 1 1 calc R U . . .
C13A C 1.4010(5) 0.4963(4) 0.9329(5) 0.089(2) Uani 1 1 d . . . . .
H13A H 1.424161 0.514364 0.977362 0.107 Uiso 1 1 calc R U . . .
C14A C 1.3507(5) 0.5334(4) 0.8780(5) 0.086(2) Uani 1 1 d . . . . .
H14A H 1.340552 0.576192 0.885131 0.104 Uiso 1 1 calc R U . . .
C15A C 1.3162(4) 0.5064(3) 0.8131(5) 0.078(2) Uani 1 1 d . . . . .
H15A H 1.281035 0.530782 0.776351 0.094 Uiso 1 1 calc R U . . .
C16A C 1.3323(4) 0.4428(3) 0.8003(4) 0.0626(17) Uani 1 1 d . . . . .
C17A C 1.2947(4) 0.4140(3) 0.7292(3) 0.0644(17) Uani 1 1 d . . . . .
H17A H 1.261082 0.446075 0.697033 0.077 Uiso 1 1 calc R U . . .
H17B H 1.333595 0.402712 0.713797 0.077 Uiso 1 1 calc R U . . .
N18A N 1.2494(3) 0.3552(2) 0.7271(2) 0.0521(11) Uani 1 1 d D . . . .
C19A C 1.1818(3) 0.3727(3) 0.7405(3) 0.0599(16) Uani 1 1 d . . . . .
H19A H 1.152474 0.406178 0.707631 0.072 Uiso 1 1 calc R U . . .
H19B H 1.200163 0.390813 0.787043 0.072 Uiso 1 1 calc R U . . .
C20A C 1.1297(3) 0.3169(3) 0.7342(3) 0.0545(15) Uani 1 1 d . . . . .
H20A H 1.114954 0.296439 0.689120 0.065 Uiso 1 1 calc R U . . .
H20B H 1.083427 0.333491 0.735601 0.065 Uiso 1 1 calc R U . . .
C21A C 1.1890(3) 0.2035(3) 0.7675(3) 0.0557(15) Uani 1 1 d . . . . .
H21A H 1.210171 0.173866 0.806781 0.067 Uiso 1 1 calc R U . . .
H21B H 1.144061 0.183072 0.731643 0.067 Uiso 1 1 calc R U . . .
C20Z C 1.1646(3) 0.2654(3) 0.7910(3) 0.0538(15) Uani 1 1 d . . . . .
H20C H 1.208936 0.283938 0.829313 0.065 Uiso 1 1 calc R U . . .
H20D H 1.127384 0.254452 0.808586 0.065 Uiso 1 1 calc R U . . .
N22A N 1.2463(3) 0.2141(2) 0.7400(2) 0.0482(11) Uani 1 1 d D . . . .
C23A C 1.2834(3) 0.1518(3) 0.7355(3) 0.0588(16) Uani 1 1 d . . . . .
H23A H 1.312635 0.158769 0.708742 0.071 Uiso 1 1 calc R U . . .
H23B H 1.243992 0.119941 0.711021 0.071 Uiso 1 1 calc R U . . .
C24A C 1.3354(3) 0.1260(3) 0.8059(3) 0.0494(14) Uani 1 1 d . . . . .
C25A C 1.3245(4) 0.0645(3) 0.8273(4) 0.0641(17) Uani 1 1 d . . . . .
H25A H 1.282693 0.039810 0.797944 0.077 Uiso 1 1 calc R U . . .
C26A C 1.3739(4) 0.0396(3) 0.8908(4) 0.0692(19) Uani 1 1 d . . . . .
H26A H 1.365449 -0.001436 0.904311 0.083 Uiso 1 1 calc R U . . .
C27A C 1.4364(4) 0.0758(3) 0.9345(4) 0.0652(17) Uani 1 1 d . . . . .
H27A H 1.470939 0.058685 0.977039 0.078 Uiso 1 1 calc R U . . .
C28A C 1.4473(3) 0.1374(3) 0.9149(3) 0.0495(13) Uani 1 1 d . . . . .
H28A H 1.488683 0.161954 0.945192 0.059 Uiso 1 1 calc R U . . .
C29A C 1.3984(3) 0.1633(3) 0.8514(3) 0.0424(12) Uani 1 1 d . . . . .
O30A O 1.40843(19) 0.22408(17) 0.83266(18) 0.0443(9) Uani 1 1 d . . . . .
O31A O 1.5345(2) 0.33606(18) 0.8145(2) 0.0560(10) Uani 1 1 d . . . . .
C32A C 1.5480(3) 0.4000(3) 0.8131(3) 0.0554(15) Uani 1 1 d . . . . .
C33A C 1.5647(4) 0.4387(3) 0.8710(4) 0.0693(18) Uani 1 1 d . . . . .
H33A H 1.567667 0.420300 0.912065 0.083 Uiso 1 1 calc R U . . .
C34A C 1.5770(4) 0.5048(4) 0.8682(4) 0.084(2) Uani 1 1 d . . . . .
H34A H 1.586765 0.530518 0.907124 0.101 Uiso 1 1 calc R U . . .
C35A C 1.5748(5) 0.5320(4) 0.8096(5) 0.090(2) Uani 1 1 d . . . . .
H35A H 1.584390 0.576120 0.808629 0.108 Uiso 1 1 calc R U . . .
C36A C 1.5585(4) 0.4945(4) 0.7513(4) 0.080(2) Uani 1 1 d . . . . .
H36A H 1.556204 0.513936 0.710905 0.096 Uiso 1 1 calc R U . . .
C37A C 1.5455(4) 0.4281(3) 0.7515(3) 0.0635(16) Uani 1 1 d . . . . .
C38A C 1.5275(4) 0.3865(3) 0.6887(4) 0.075(2) Uani 1 1 d . . . . .
H38A H 1.527947 0.412910 0.651078 0.090 Uiso 1 1 calc R U . . .
H38B H 1.476562 0.368292 0.673365 0.090 Uiso 1 1 calc R U . . .
N39A N 1.5850(3) 0.3323(3) 0.7046(3) 0.0689(15) Uani 1 1 d D . . . .
C40A C 1.6613(5) 0.3572(4) 0.7162(5) 0.099(3) Uani 1 1 d . . . . .
H40A H 1.682043 0.382580 0.758893 0.119 Uiso 1 1 calc R U . . .
H40B H 1.655360 0.385954 0.678050 0.119 Uiso 1 1 calc R U . . .
C41A C 1.7170(6) 0.3048(6) 0.7216(7) 0.138(4) Uani 1 1 d . . . . .
H41A H 1.693216 0.276336 0.681515 0.165 Uiso 1 1 calc R U . . .
H41B H 1.761310 0.324531 0.719093 0.165 Uiso 1 1 calc R U . . .
C41Z C 1.7429(4) 0.2662(6) 0.7838(5) 0.127(4) Uani 1 1 d . . . . .
H41C H 1.730995 0.289257 0.817700 0.153 Uiso 1 1 calc R U . . .
H41D H 1.798291 0.262587 0.803033 0.153 Uiso 1 1 calc R U . . .
C42A C 1.7088(4) 0.1965(4) 0.7754(5) 0.095(3) Uani 1 1 d . . . . .
H42A H 1.725399 0.171158 0.745874 0.114 Uiso 1 1 calc R U . . .
H42B H 1.728517 0.175650 0.820740 0.114 Uiso 1 1 calc R U . . .
N43A N 1.6233(3) 0.1970(3) 0.7441(3) 0.0774(17) Uani 1 1 d D . . . .
C44A C 1.5913(5) 0.1353(4) 0.7552(6) 0.108(3) Uani 1 1 d . . . . .
H44A H 1.608202 0.100558 0.734373 0.130 Uiso 1 1 calc R U . . .
H44B H 1.535858 0.137505 0.730654 0.130 Uiso 1 1 calc R U . . .
C45A C 1.6125(5) 0.1186(4) 0.8288(6) 0.102(3) Uani 1 1 d . . . . .
C46A C 1.6408(6) 0.0557(5) 0.8570(8) 0.146(4) Uani 1 1 d . . . . .
H46A H 1.648596 0.023019 0.830559 0.175 Uiso 1 1 calc R U . . .
C47A C 1.6556(7) 0.0469(6) 0.9265(7) 0.137(4) Uani 1 1 d . U . . .
H47A H 1.668067 0.004510 0.942315 0.165 Uiso 1 1 calc R U . . .
C48A C 1.6553(6) 0.0878(6) 0.9744(6) 0.131(4) Uani 1 1 d . U . . .
H48A H 1.672585 0.077513 1.021387 0.157 Uiso 1 1 calc R U . . .
C49A C 1.6257(4) 0.1485(4) 0.9454(5) 0.098(3) Uani 1 1 d . . . . .
H49A H 1.620585 0.180128 0.974319 0.118 Uiso 1 1 calc R U . . .
C50A C 1.6035(3) 0.1639(3) 0.8750(4) 0.075(2) Uani 1 1 d . . . . .
O51A O 1.5748(2) 0.22288(19) 0.8533(2) 0.0580(10) Uani 1 1 d . . . . .
N1A N 1.3430(3) 0.2816(3) 0.6761(3) 0.0653(15) Uani 1 1 d . . . . .
N2A N 1.4006(3) 0.2586(3) 0.6845(2) 0.0480(11) Uani 1 1 d . . . . .
N3A N 1.4569(3) 0.2326(3) 0.6910(3) 0.0725(16) Uani 1 1 d . . . . .
N4A N 1.5539(3) 0.3012(3) 0.9756(3) 0.0827(18) Uani 1 1 d . . . . .
N5A N 1.5579(3) 0.2824(3) 1.0277(3) 0.0681(15) Uani 1 1 d . . . . .
N6A N 1.5616(6) 0.2654(5) 1.0802(4) 0.145(4) Uani 1 1 d . . . . .
Cu1B Cu 1.17845(4) 0.25549(3) 0.47582(3) 0.04340(18) Uani 1 1 d . . . . .
Cu2B Cu 0.92859(4) 0.22805(4) 0.48804(3) 0.0491(2) Uani 1 1 d . . . . .
Zn1B Zn 1.00291(3) 0.23439(3) 0.38611(3) 0.04465(18) Uani 1 1 d . . . . .
O10B O 1.0943(2) 0.30452(18) 0.4083(2) 0.0533(10) Uani 1 1 d . . . . .
C11B C 1.1012(3) 0.3650(3) 0.3868(3) 0.0523(14) Uani 1 1 d . . . . .
C12B C 1.0637(4) 0.3829(3) 0.3172(4) 0.0656(17) Uani 1 1 d . . . . .
H12B H 1.033058 0.352838 0.284338 0.079 Uiso 1 1 calc R U . . .
C13B C 1.0712(4) 0.4449(4) 0.2960(4) 0.076(2) Uani 1 1 d . . . . .
H13B H 1.044569 0.456518 0.249297 0.091 Uiso 1 1 calc R U . . .
C14B C 1.1180(5) 0.4897(4) 0.3437(5) 0.087(2) Uani 1 1 d . . . . .
H14B H 1.124079 0.531148 0.329448 0.104 Uiso 1 1 calc R U . . .
C15B C 1.1553(4) 0.4720(3) 0.4126(4) 0.0710(18) Uani 1 1 d . . . . .
H15B H 1.186534 0.502168 0.444940 0.085 Uiso 1 1 calc R U . . .
C16B C 1.1480(4) 0.4103(3) 0.4354(3) 0.0569(15) Uani 1 1 d . . . . .
C17B C 1.1897(4) 0.3904(3) 0.5106(3) 0.0603(16) Uani 1 1 d . . . . .
H17C H 1.218460 0.427271 0.537771 0.072 Uiso 1 1 calc R U . . .
H17D H 1.152553 0.378197 0.527809 0.072 Uiso 1 1 calc R U . . .
N18B N 1.2433(3) 0.3352(2) 0.5209(2) 0.0536(12) Uani 1 1 d D . . . .
C19B C 1.3082(3) 0.3549(3) 0.5057(3) 0.0640(17) Uani 1 1 d . . . . .
H19C H 1.331960 0.393220 0.533043 0.077 Uiso 1 1 calc R U . . .
H19D H 1.288179 0.366852 0.456815 0.077 Uiso 1 1 calc R U . . .
C20B C 1.3684(3) 0.3043(3) 0.5206(3) 0.0611(16) Uani 1 1 d . . . . .
H20E H 1.384113 0.288571 0.567801 0.073 Uiso 1 1 calc R U . . .
H20F H 1.412759 0.324153 0.518362 0.073 Uiso 1 1 calc R U . . .
C21B C 1.3435(3) 0.2475(3) 0.4715(3) 0.0584(16) Uani 1 1 d . . . . .
H21E H 1.383406 0.238366 0.456745 0.070 Uiso 1 1 calc R U . . .
H21F H 1.297862 0.259886 0.430359 0.070 Uiso 1 1 calc R U . . .
C21Y C 1.3261(3) 0.1851(3) 0.5008(3) 0.0637(17) Uani 1 1 d . . . . .
H21G H 1.309445 0.152043 0.464721 0.076 Uiso 1 1 calc R U . . .
H21H H 1.372808 0.169793 0.539054 0.076 Uiso 1 1 calc R U . . .
N22B N 1.2662(3) 0.1935(2) 0.5261(2) 0.0490(11) Uani 1 1 d D . . . .
C23B C 1.2353(3) 0.1287(3) 0.5346(3) 0.0589(16) Uani 1 1 d . . . . .
H23C H 1.277644 0.100616 0.562927 0.071 Uiso 1 1 calc R U . . .
H23D H 1.202998 0.134504 0.558548 0.071 Uiso 1 1 calc R U . . .
C24B C 1.1903(3) 0.0975(3) 0.4659(3) 0.0548(15) Uani 1 1 d . . . . .
C25B C 1.2125(4) 0.0398(3) 0.4469(4) 0.0711(19) Uani 1 1 d . . . . .
H25B H 1.257873 0.020110 0.477616 0.085 Uiso 1 1 calc R U . . .
C26B C 1.1692(5) 0.0106(3) 0.3835(4) 0.076(2) Uani 1 1 d . . . . .
H26B H 1.185465 -0.028059 0.371696 0.092 Uiso 1 1 calc R U . . .
C27B C 1.1017(4) 0.0391(3) 0.3379(4) 0.073(2) Uani 1 1 d . . . . .
H27B H 1.071832 0.019293 0.295381 0.087 Uiso 1 1 calc R U . . .
C28B C 1.0781(3) 0.0976(3) 0.3553(3) 0.0579(15) Uani 1 1 d . . . . .
H28B H 1.032255 0.116613 0.324526 0.070 Uiso 1 1 calc R U . . .
C29B C 1.1227(3) 0.1276(3) 0.4185(3) 0.0477(13) Uani 1 1 d . . . . .
O30B O 1.10245(19) 0.18597(17) 0.43507(18) 0.0468(9) Uani 1 1 d . . . . .
O31B O 0.9561(2) 0.29036(19) 0.4341(2) 0.0601(11) Uani 1 1 d . . . . .
C32B C 0.9350(3) 0.3539(3) 0.4248(3) 0.0552(15) Uani 1 1 d . . . . .
C33B C 0.9132(4) 0.3826(3) 0.3597(3) 0.0644(17) Uani 1 1 d . . . . .
H33B H 0.911517 0.358318 0.322194 0.077 Uiso 1 1 calc R U . . .
C34B C 0.8939(4) 0.4483(4) 0.3513(4) 0.084(2) Uani 1 1 d . . . . .
H34B H 0.879864 0.467894 0.308126 0.100 Uiso 1 1 calc R U . . .
C35B C 0.8955(5) 0.4842(4) 0.4064(4) 0.097(3) Uani 1 1 d . . . . .
H35B H 0.883536 0.528208 0.400875 0.117 Uiso 1 1 calc R U . . .
C36B C 0.9151(5) 0.4545(4) 0.4698(4) 0.086(2) Uani 1 1 d . . . . .
H36B H 0.915214 0.478920 0.506702 0.103 Uiso 1 1 calc R U . . .
C37B C 0.9346(4) 0.3894(3) 0.4805(3) 0.0652(17) Uani 1 1 d . . . . .
C38B C 0.9593(4) 0.3575(3) 0.5496(3) 0.076(2) Uani 1 1 d . . . . .
H38C H 0.955546 0.388455 0.582423 0.091 Uiso 1 1 calc R U . . .
H38D H 1.012655 0.344699 0.566823 0.091 Uiso 1 1 calc R U . . .
N39B N 0.9117(4) 0.2987(3) 0.5464(3) 0.0684(15) Uani 1 1 d D . . . .
C40B C 0.8332(5) 0.3172(5) 0.5335(5) 0.114(3) Uani 1 1 d . . . . .
H40C H 0.835330 0.351886 0.565128 0.137 Uiso 1 1 calc R U . . .
H40D H 0.806225 0.333307 0.486166 0.137 Uiso 1 1 calc R U . . .
C41B C 0.7909(6) 0.2622(6) 0.5434(6) 0.131(4) Uani 1 1 d . . . . .
H41E H 0.745909 0.278172 0.547665 0.158 Uiso 1 1 calc R U . . .
H41F H 0.823039 0.239906 0.586349 0.158 Uiso 1 1 calc R U . . .
C42B C 0.7669(5) 0.2164(6) 0.4851(5) 0.123(4) Uani 1 1 d . . . . .
H42E H 0.775567 0.236019 0.447603 0.148 Uiso 1 1 calc R U . . .
H42F H 0.712297 0.208603 0.467745 0.148 Uiso 1 1 calc R U . . .
C42Y C 0.8105(4) 0.1485(5) 0.5046(5) 0.105(3) Uani 1 1 d . . . . .
H42G H 0.798501 0.126807 0.539144 0.126 Uiso 1 1 calc R U . . .
H42H H 0.792481 0.121317 0.463297 0.126 Uiso 1 1 calc R U . . .
N43B N 0.8945(3) 0.1567(3) 0.5324(3) 0.0625(14) Uani 1 1 d D . . . .
C44B C 0.9371(4) 0.0956(3) 0.5337(3) 0.0725(19) Uani 1 1 d . . . . .
H44C H 0.926392 0.063088 0.561232 0.087 Uiso 1 1 calc R U . . .
H44D H 0.991838 0.104237 0.555692 0.087 Uiso 1 1 calc R U . . .
C45B C 0.9144(4) 0.0698(3) 0.4608(4) 0.0681(18) Uani 1 1 d . . . . .
C46B C 0.8935(5) 0.0053(4) 0.4467(4) 0.095(3) Uani 1 1 d . . . . .
H46B H 0.893940 -0.021198 0.482319 0.114 Uiso 1 1 calc R U . . .
C47B C 0.8718(5) -0.0205(4) 0.3809(5) 0.106(3) Uani 1 1 d . . . . .
H47B H 0.858713 -0.064064 0.372474 0.127 Uiso 1 1 calc R U . . .
C48B C 0.8699(5) 0.0189(4) 0.3282(5) 0.096(3) Uani 1 1 d . . . . .
H48B H 0.853724 0.002212 0.283407 0.115 Uiso 1 1 calc R U . . .
C49B C 0.8922(4) 0.0839(4) 0.3412(3) 0.0699(19) Uani 1 1 d . . . . .
H49B H 0.890730 0.110296 0.305135 0.084 Uiso 1 1 calc R U . . .
C50B C 0.9164(3) 0.1091(3) 0.4080(3) 0.0590(16) Uani 1 1 d . . . . .
O51B O 0.9403(2) 0.17114(19) 0.42068(19) 0.0546(10) Uani 1 1 d . . . . .
N1B N 1.1611(3) 0.2617(3) 0.5831(2) 0.0629(14) Uani 1 1 d . . . . .
N2B N 1.1054(3) 0.2371(2) 0.5800(2) 0.0419(10) Uani 1 1 d . . . . .
N3B N 1.0520(3) 0.2129(3) 0.5799(3) 0.0637(14) Uani 1 1 d . . . . .
N4B N 0.9454(3) 0.2286(3) 0.2833(3) 0.0800(18) Uani 1 1 d . . . . .
N5B N 0.9478(3) 0.2490(4) 0.2355(3) 0.0830(19) Uani 1 1 d . . . . .
N6B N 0.9519(5) 0.2721(5) 0.1864(4) 0.133(3) Uani 1 1 d . . . . .
H18A H 1.229(5) 0.338(5) 0.687(2) 0.160 Uiso 1 1 d D U . . .
H22A H 1.219(5) 0.227(5) 0.699(2) 0.160 Uiso 1 1 d D U . . .
H39A H 1.571(6) 0.310(4) 0.668(3) 0.160 Uiso 1 1 d D U . . .
H43A H 1.614(6) 0.201(5) 0.7017(19) 0.160 Uiso 1 1 d D U . . .
H18B H 1.257(5) 0.323(5) 0.562(2) 0.160 Uiso 1 1 d D U . . .
H22B H 1.281(6) 0.206(5) 0.567(2) 0.160 Uiso 1 1 d D U . . .
H39B H 0.941(5) 0.284(5) 0.586(3) 0.160 Uiso 1 1 d D U . . .
H43B H 0.900(6) 0.163(5) 0.573(2) 0.160 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'
Cu Cu 0.3201 1.2651 '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
O10A Cu1A O30A 79.87(16) . . ?
O10A Cu1A N22A 165.70(17) . . ?
O30A Cu1A N22A 94.13(18) . . ?
O10A Cu1A N18A 94.65(18) . . ?
O30A Cu1A N18A 170.31(17) . . ?
N22A Cu1A N18A 93.0(2) . . ?
O10A Cu1A N1A 106.33(18) . . ?
O30A Cu1A N1A 93.50(17) . . ?
N22A Cu1A N1A 86.87(19) . . ?
N18A Cu1A N1A 80.30(19) . . ?
O10A Cu1A Zn1A 42.92(11) . . ?
O30A Cu1A Zn1A 39.70(10) . . ?
N22A Cu1A Zn1A 133.62(14) . . ?
N18A Cu1A Zn1A 132.34(14) . . ?
N1A Cu1A Zn1A 91.21(13) . . ?
O51A Cu2A O31A 79.24(16) . . ?
O51A Cu2A N43A 94.7(2) . . ?
O31A Cu2A N43A 173.8(2) . . ?
O51A Cu2A N39A 170.3(2) . . ?
O31A Cu2A N39A 93.32(19) . . ?
N43A Cu2A N39A 92.5(3) . . ?
O51A Cu2A N3A 96.13(19) . . ?
O31A Cu2A N3A 95.46(19) . . ?
N43A Cu2A N3A 86.5(2) . . ?
N39A Cu2A N3A 90.8(2) . . ?
O51A Cu2A Zn1A 42.82(12) . . ?
O31A Cu2A Zn1A 38.85(11) . . ?
N43A Cu2A Zn1A 135.7(2) . . ?
N39A Cu2A Zn1A 131.27(16) . . ?
N3A Cu2A Zn1A 86.71(14) . . ?
N4A Zn1A O31A 116.1(2) . . ?
N4A Zn1A O30A 122.7(2) . . ?
O31A Zn1A O30A 121.05(16) . . ?
N4A Zn1A O51A 104.2(2) . . ?
O31A Zn1A O51A 74.16(15) . . ?
O30A Zn1A O51A 94.62(15) . . ?
N4A Zn1A O10A 102.3(2) . . ?
O31A Zn1A O10A 91.53(16) . . ?
O30A Zn1A O10A 73.34(15) . . ?
O51A Zn1A O10A 153.37(15) . . ?
N4A Zn1A Cu2A 125.17(19) . . ?
O31A Zn1A Cu2A 37.98(11) . . ?
O30A Zn1A Cu2A 102.89(11) . . ?
O51A Zn1A Cu2A 38.40(11) . . ?
O10A Zn1A Cu2A 119.96(11) . . ?
N4A Zn1A Cu1A 127.62(19) . . ?
O31A Zn1A Cu1A 100.33(12) . . ?
O30A Zn1A Cu1A 38.17(10) . . ?
O51A Zn1A Cu1A 121.87(12) . . ?
O10A Zn1A Cu1A 37.62(10) . . ?
Cu2A Zn1A Cu1A 106.86(4) . . ?
C11A O10A Cu1A 123.7(4) . . ?
C11A O10A Zn1A 136.6(3) . . ?
Cu1A O10A Zn1A 99.47(17) . . ?
O10A C11A C12A 119.9(6) . . ?
O10A C11A C16A 120.0(6) . . ?
C12A C11A C16A 120.0(6) . . ?
C11A C12A C13A 119.1(7) . . ?
C11A C12A H12A 120.5 . . ?
C13A C12A H12A 120.5 . . ?
C14A C13A C12A 121.1(8) . . ?
C14A C13A H13A 119.4 . . ?
C12A C13A H13A 119.4 . . ?
C15A C14A C13A 119.1(7) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
C14A C15A C16A 121.7(7) . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C11A C16A C15A 119.0(7) . . ?
C11A C16A C17A 119.9(6) . . ?
C15A C16A C17A 121.2(7) . . ?
N18A C17A C16A 112.2(5) . . ?
N18A C17A H17A 109.2 . . ?
C16A C17A H17A 109.2 . . ?
N18A C17A H17B 109.2 . . ?
C16A C17A H17B 109.2 . . ?
H17A C17A H17B 107.9 . . ?
C17A N18A C19A 110.5(5) . . ?
C17A N18A Cu1A 107.9(4) . . ?
C19A N18A Cu1A 121.4(4) . . ?
C17A N18A H18A 113(7) . . ?
C19A N18A H18A 103(7) . . ?
Cu1A N18A H18A 101(7) . . ?
N18A C19A C20A 114.0(5) . . ?
N18A C19A H19A 108.7 . . ?
C20A C19A H19A 108.7 . . ?
N18A C19A H19B 108.7 . . ?
C20A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C19A C20A C20Z 114.4(5) . . ?
C19A C20A H20A 108.7 . . ?
C20Z C20A H20A 108.7 . . ?
C19A C20A H20B 108.7 . . ?
C20Z C20A H20B 108.7 . . ?
H20A C20A H20B 107.6 . . ?
N22A C21A C20Z 113.6(5) . . ?
N22A C21A H21A 108.9 . . ?
C20Z C21A H21A 108.9 . . ?
N22A C21A H21B 108.9 . . ?
C20Z C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
C21A C20Z C20A 114.8(5) . . ?
C21A C20Z H20C 108.6 . . ?
C20A C20Z H20C 108.6 . . ?
C21A C20Z H20D 108.6 . . ?
C20A C20Z H20D 108.6 . . ?
H20C C20Z H20D 107.6 . . ?
C21A N22A C23A 111.2(5) . . ?
C21A N22A Cu1A 118.1(4) . . ?
C23A N22A Cu1A 111.4(3) . . ?
C21A N22A H22A 103(7) . . ?
C23A N22A H22A 108(7) . . ?
Cu1A N22A H22A 105(7) . . ?
N22A C23A C24A 112.1(4) . . ?
N22A C23A H23A 109.2 . . ?
C24A C23A H23A 109.2 . . ?
N22A C23A H23B 109.2 . . ?
C24A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
C25A C24A C29A 118.7(5) . . ?
C25A C24A C23A 121.3(5) . . ?
C29A C24A C23A 120.0(5) . . ?
C26A C25A C24A 121.4(6) . . ?
C26A C25A H25A 119.3 . . ?
C24A C25A H25A 119.3 . . ?
C25A C26A C27A 119.6(6) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A H26A 120.2 . . ?
C26A C27A C28A 119.8(6) . . ?
C26A C27A H27A 120.1 . . ?
C28A C27A H27A 120.1 . . ?
C29A C28A C27A 121.5(6) . . ?
C29A C28A H28A 119.3 . . ?
C27A C28A H28A 119.3 . . ?
O30A C29A C28A 121.5(5) . . ?
O30A C29A C24A 119.6(5) . . ?
C28A C29A C24A 119.0(5) . . ?
C29A O30A Cu1A 123.6(3) . . ?
C29A O30A Zn1A 130.5(3) . . ?
Cu1A O30A Zn1A 102.13(16) . . ?
C32A O31A Cu2A 123.5(3) . . ?
C32A O31A Zn1A 131.0(3) . . ?
Cu2A O31A Zn1A 103.17(17) . . ?
O31A C32A C33A 121.3(5) . . ?
O31A C32A C37A 119.4(5) . . ?
C33A C32A C37A 119.3(6) . . ?
C32A C33A C34A 120.5(7) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C35A C34A C33A 120.6(7) . . ?
C35A C34A H34A 119.7 . . ?
C33A C34A H34A 119.7 . . ?
C34A C35A C36A 120.1(7) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C37A 121.4(7) . . ?
C35A C36A H36A 119.3 . . ?
C37A C36A H36A 119.3 . . ?
C36A C37A C32A 118.2(6) . . ?
C36A C37A C38A 122.3(6) . . ?
C32A C37A C38A 119.6(6) . . ?
C37A C38A N39A 111.2(6) . . ?
C37A C38A H38A 109.4 . . ?
N39A C38A H38A 109.4 . . ?
C37A C38A H38B 109.4 . . ?
N39A C38A H38B 109.4 . . ?
H38A C38A H38B 108.0 . . ?
C40A N39A C38A 111.4(6) . . ?
C40A N39A Cu2A 119.2(5) . . ?
C38A N39A Cu2A 110.4(4) . . ?
C40A N39A H39A 105(7) . . ?
C38A N39A H39A 106(8) . . ?
Cu2A N39A H39A 104(8) . . ?
N39A C40A C41A 113.3(7) . . ?
N39A C40A H40A 108.9 . . ?
C41A C40A H40A 108.9 . . ?
N39A C40A H40B 108.9 . . ?
C41A C40A H40B 108.9 . . ?
H40A C40A H40B 107.7 . . ?
C41Z C41A C40A 115.0(10) . . ?
C41Z C41A H41A 108.5 . . ?
C40A C41A H41A 108.5 . . ?
C41Z C41A H41B 108.5 . . ?
C40A C41A H41B 108.5 . . ?
H41A C41A H41B 107.5 . . ?
C41A C41Z C42A 116.3(9) . . ?
C41A C41Z H41C 108.2 . . ?
C42A C41Z H41C 108.2 . . ?
C41A C41Z H41D 108.2 . . ?
C42A C41Z H41D 108.2 . . ?
H41C C41Z H41D 107.4 . . ?
N43A C42A C41Z 112.1(6) . . ?
N43A C42A H42A 109.2 . . ?
C41Z C42A H42A 109.2 . . ?
N43A C42A H42B 109.2 . . ?
C41Z C42A H42B 109.2 . . ?
H42A C42A H42B 107.9 . . ?
C44A N43A C42A 112.5(7) . . ?
C44A N43A Cu2A 108.5(5) . . ?
C42A N43A Cu2A 115.3(5) . . ?
C44A N43A H43A 111(8) . . ?
C42A N43A H43A 99(8) . . ?
Cu2A N43A H43A 111(8) . . ?
N43A C44A C45A 115.3(7) . . ?
N43A C44A H44A 108.5 . . ?
C45A C44A H44A 108.5 . . ?
N43A C44A H44B 108.5 . . ?
C45A C44A H44B 108.5 . . ?
H44A C44A H44B 107.5 . . ?
C50A C45A C46A 116.5(10) . . ?
C50A C45A C44A 121.1(7) . . ?
C46A C45A C44A 122.3(10) . . ?
C47A C46A C45A 115.3(11) . . ?
C47A C46A H46A 122.3 . . ?
C45A C46A H46A 122.3 . . ?
C48A C47A C46A 131.9(12) . . ?
C48A C47A H47A 114.0 . . ?
C46A C47A H47A 114.1 . . ?
C47A C48A C49A 111.5(11) . . ?
C47A C48A H48A 124.2 . . ?
C49A C48A H48A 124.2 . . ?
C48A C49A C50A 123.3(10) . . ?
C48A C49A H49A 118.3 . . ?
C50A C49A H49A 118.3 . . ?
O51A C50A C49A 117.7(8) . . ?
O51A C50A C45A 121.3(7) . . ?
C49A C50A C45A 121.0(7) . . ?
C50A O51A Cu2A 126.3(5) . . ?
C50A O51A Zn1A 134.0(4) . . ?
Cu2A O51A Zn1A 98.79(17) . . ?
N2A N1A Cu1A 112.9(4) . . ?
N1A N2A N3A 176.4(6) . . ?
N2A N3A Cu2A 120.0(4) . . ?
N5A N4A Zn1A 141.1(5) . . ?
N6A N5A N4A 178.1(9) . . ?
O10B Cu1B O30B 79.86(16) . . ?
O10B Cu1B N22B 166.24(17) . . ?
O30B Cu1B N22B 93.99(17) . . ?
O10B Cu1B N18B 94.47(19) . . ?
O30B Cu1B N18B 170.47(18) . . ?
N22B Cu1B N18B 93.1(2) . . ?
O10B Cu1B N1B 104.77(17) . . ?
O30B Cu1B N1B 94.08(17) . . ?
N22B Cu1B N1B 87.84(18) . . ?
N18B Cu1B N1B 79.88(18) . . ?
O51B Cu2B O31B 79.31(16) . . ?
O51B Cu2B N43B 94.1(2) . . ?
O31B Cu2B N43B 172.5(2) . . ?
O51B Cu2B N39B 170.74(19) . . ?
O31B Cu2B N39B 92.5(2) . . ?
N43B Cu2B N39B 93.8(2) . . ?
O51B Cu2B N3B 97.53(18) . . ?
O31B Cu2B N3B 97.98(19) . . ?
N43B Cu2B N3B 86.2(2) . . ?
N39B Cu2B N3B 87.8(2) . . ?
O51B Cu2B Zn1B 42.80(11) . . ?
O31B Cu2B Zn1B 39.28(11) . . ?
N43B Cu2B Zn1B 135.29(16) . . ?
N39B Cu2B Zn1B 130.34(17) . . ?
N3B Cu2B Zn1B 88.55(14) . . ?
N4B Zn1B O31B 115.8(2) . . ?
N4B Zn1B O30B 119.7(2) . . ?
O31B Zn1B O30B 124.48(16) . . ?
N4B Zn1B O51B 102.3(2) . . ?
O31B Zn1B O51B 74.02(16) . . ?
O30B Zn1B O51B 94.47(15) . . ?
N4B Zn1B O10B 107.2(2) . . ?
O31B Zn1B O10B 90.63(16) . . ?
O30B Zn1B O10B 73.22(15) . . ?
O51B Zn1B O10B 150.38(15) . . ?
N4B Zn1B Cu2B 124.33(18) . . ?
O31B Zn1B Cu2B 38.02(11) . . ?
O30B Zn1B Cu2B 104.39(11) . . ?
O51B Zn1B Cu2B 38.52(10) . . ?
O10B Zn1B Cu2B 117.37(11) . . ?
C11B O10B Cu1B 124.0(4) . . ?
C11B O10B Zn1B 136.9(4) . . ?
Cu1B O10B Zn1B 99.14(17) . . ?
O10B C11B C12B 121.5(6) . . ?
O10B C11B C16B 119.6(5) . . ?
C12B C11B C16B 118.9(6) . . ?
C13B C12B C11B 120.9(7) . . ?
C13B C12B H12B 119.5 . . ?
C11B C12B H12B 119.5 . . ?
C14B C13B C12B 120.4(7) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C15B C14B C13B 118.7(7) . . ?
C15B C14B H14B 120.6 . . ?
C13B C14B H14B 120.6 . . ?
C14B C15B C16B 122.0(7) . . ?
C14B C15B H15B 119.0 . . ?
C16B C15B H15B 119.0 . . ?
C15B C16B C11B 119.0(6) . . ?
C15B C16B C17B 122.0(6) . . ?
C11B C16B C17B 118.9(5) . . ?
N18B C17B C16B 112.5(5) . . ?
N18B C17B H17C 109.1 . . ?
C16B C17B H17C 109.1 . . ?
N18B C17B H17D 109.1 . . ?
C16B C17B H17D 109.1 . . ?
H17C C17B H17D 107.8 . . ?
C19B N18B C17B 111.0(5) . . ?
C19B N18B Cu1B 121.8(4) . . ?
C17B N18B Cu1B 107.4(4) . . ?
C19B N18B H18B 113(7) . . ?
C17B N18B H18B 106(7) . . ?
Cu1B N18B H18B 96(7) . . ?
N18B C19B C20B 114.7(5) . . ?
N18B C19B H19C 108.6 . . ?
C20B C19B H19C 108.6 . . ?
N18B C19B H19D 108.6 . . ?
C20B C19B H19D 108.6 . . ?
H19C C19B H19D 107.6 . . ?
C19B C20B C21B 114.3(5) . . ?
C19B C20B H20E 108.7 . . ?
C21B C20B H20E 108.7 . . ?
C19B C20B H20F 108.7 . . ?
C21B C20B H20F 108.7 . . ?
H20E C20B H20F 107.6 . . ?
C20B C21B C21Y 115.8(5) . . ?
C20B C21B H21E 108.3 . . ?
C21Y C21B H21E 108.3 . . ?
C20B C21B H21F 108.3 . . ?
C21Y C21B H21F 108.3 . . ?
H21E C21B H21F 107.4 . . ?
N22B C21Y C21B 113.1(5) . . ?
N22B C21Y H21G 109.0 . . ?
C21B C21Y H21G 109.0 . . ?
N22B C21Y H21H 109.0 . . ?
C21B C21Y H21H 109.0 . . ?
H21G C21Y H21H 107.8 . . ?
C21Y N22B C23B 110.5(5) . . ?
C21Y N22B Cu1B 119.5(4) . . ?
C23B N22B Cu1B 109.8(3) . . ?
C21Y N22B H22B 117(7) . . ?
C23B N22B H22B 97(7) . . ?
Cu1B N22B H22B 100(7) . . ?
C24B C23B N22B 111.2(5) . . ?
C24B C23B H23C 109.4 . . ?
N22B C23B H23C 109.4 . . ?
C24B C23B H23D 109.4 . . ?
N22B C23B H23D 109.4 . . ?
H23C C23B H23D 108.0 . . ?
C25B C24B C29B 118.6(6) . . ?
C25B C24B C23B 122.4(6) . . ?
C29B C24B C23B 119.0(5) . . ?
C26B C25B C24B 121.8(7) . . ?
C26B C25B H25B 119.1 . . ?
C24B C25B H25B 119.1 . . ?
C27B C26B C25B 119.5(7) . . ?
C27B C26B H26B 120.2 . . ?
C25B C26B H26B 120.2 . . ?
C26B C27B C28B 120.1(7) . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C29B C28B C27B 120.2(6) . . ?
C29B C28B H28B 119.9 . . ?
C27B C28B H28B 119.9 . . ?
O30B C29B C28B 121.1(5) . . ?
O30B C29B C24B 119.2(5) . . ?
C28B C29B C24B 119.7(6) . . ?
C29B O30B Cu1B 121.1(3) . . ?
C29B O30B Zn1B 128.6(3) . . ?
Cu1B O30B Zn1B 103.43(17) . . ?
C32B O31B Cu2B 125.5(3) . . ?
C32B O31B Zn1B 131.0(3) . . ?
Cu2B O31B Zn1B 102.70(18) . . ?
O31B C32B C33B 119.8(5) . . ?
O31B C32B C37B 119.5(5) . . ?
C33B C32B C37B 120.7(6) . . ?
C32B C33B C34B 119.3(6) . . ?
C32B C33B H33B 120.4 . . ?
C34B C33B H33B 120.4 . . ?
C35B C34B C33B 120.6(7) . . ?
C35B C34B H34B 119.7 . . ?
C33B C34B H34B 119.7 . . ?
C34B C35B C36B 119.3(7) . . ?
C34B C35B H35B 120.3 . . ?
C36B C35B H35B 120.3 . . ?
C35B C36B C37B 122.1(7) . . ?
C35B C36B H36B 119.0 . . ?
C37B C36B H36B 119.0 . . ?
C36B C37B C32B 118.0(6) . . ?
C36B C37B C38B 122.5(6) . . ?
C32B C37B C38B 119.4(6) . . ?
C37B C38B N39B 112.4(6) . . ?
C37B C38B H38C 109.1 . . ?
N39B C38B H38C 109.1 . . ?
C37B C38B H38D 109.1 . . ?
N39B C38B H38D 109.1 . . ?
H38C C38B H38D 107.9 . . ?
C40B N39B C38B 111.2(6) . . ?
C40B N39B Cu2B 119.8(6) . . ?
C38B N39B Cu2B 110.4(4) . . ?
C40B N39B H39B 119(7) . . ?
C38B N39B H39B 96(8) . . ?
Cu2B N39B H39B 97(7) . . ?
C41B C40B N39B 111.7(7) . . ?
C41B C40B H40C 109.3 . . ?
N39B C40B H40C 109.3 . . ?
C41B C40B H40D 109.3 . . ?
N39B C40B H40D 109.3 . . ?
H40C C40B H40D 107.9 . . ?
C40B C41B C42B 111.7(9) . . ?
C40B C41B H41E 109.3 . . ?
C42B C41B H41E 109.3 . . ?
C40B C41B H41F 109.3 . . ?
C42B C41B H41F 109.3 . . ?
H41E C41B H41F 107.9 . . ?
C41B C42B C42Y 114.1(9) . . ?
C41B C42B H42E 108.7 . . ?
C42Y C42B H42E 108.7 . . ?
C41B C42B H42F 108.7 . . ?
C42Y C42B H42F 108.7 . . ?
H42E C42B H42F 107.6 . . ?
N43B C42Y C42B 111.7(7) . . ?
N43B C42Y H42G 109.3 . . ?
C42B C42Y H42G 109.3 . . ?
N43B C42Y H42H 109.3 . . ?
C42B C42Y H42H 109.3 . . ?
H42G C42Y H42H 107.9 . . ?
C42Y N43B C44B 114.3(6) . . ?
C42Y N43B Cu2B 115.0(5) . . ?
C44B N43B Cu2B 109.5(4) . . ?
C42Y N43B H43B 93(7) . . ?
C44B N43B H43B 107(7) . . ?
Cu2B N43B H43B 117(7) . . ?
N43B C44B C45B 111.3(6) . . ?
N43B C44B H44C 109.4 . . ?
C45B C44B H44C 109.4 . . ?
N43B C44B H44D 109.4 . . ?
C45B C44B H44D 109.4 . . ?
H44C C44B H44D 108.0 . . ?
C46B C45B C50B 119.3(7) . . ?
C46B C45B C44B 119.2(6) . . ?
C50B C45B C44B 121.5(6) . . ?
C47B C46B C45B 121.4(8) . . ?
C47B C46B H46B 119.3 . . ?
C45B C46B H46B 119.3 . . ?
C48B C47B C46B 119.3(7) . . ?
C48B C47B H47B 120.4 . . ?
C46B C47B H47B 120.4 . . ?
C47B C48B C49B 120.6(7) . . ?
C47B C48B H48B 119.7 . . ?
C49B C48B H48B 119.7 . . ?
C50B C49B C48B 119.9(7) . . ?
C50B C49B H49B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
O51B C50B C49B 119.6(6) . . ?
O51B C50B C45B 121.0(5) . . ?
C49B C50B C45B 119.4(6) . . ?
C50B O51B Cu2B 125.6(3) . . ?
C50B O51B Zn1B 135.6(4) . . ?
Cu2B O51B Zn1B 98.68(17) . . ?
N2B N1B Cu1B 114.8(4) . . ?
N3B N2B N1B 177.1(5) . . ?
N2B N3B Cu2B 122.1(4) . . ?
N5B N4B Zn1B 139.0(6) . . ?
N4B N5B N6B 177.9(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
Cu1A O10A 1.919(4) . ?
Cu1A O30A 1.960(3) . ?
Cu1A N22A 2.000(5) . ?
Cu1A N18A 2.032(5) . ?
Cu1A N1A 2.449(5) . ?
Cu1A Zn1A 3.1016(15) . ?
Cu2A O51A 1.942(4) . ?
Cu2A O31A 1.953(4) . ?
Cu2A N43A 2.004(6) . ?
Cu2A N39A 2.028(6) . ?
Cu2A N3A 2.362(6) . ?
Cu2A Zn1A 3.0902(13) . ?
Zn1A N4A 1.965(5) . ?
Zn1A O31A 1.991(4) . ?
Zn1A O30A 2.027(3) . ?
Zn1A O51A 2.125(4) . ?
Zn1A O10A 2.141(4) . ?
O10A C11A 1.359(7) . ?
C11A C12A 1.392(9) . ?
C11A C16A 1.395(9) . ?
C12A C13A 1.401(10) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.382(11) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.365(10) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.399(9) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.489(9) . ?
C17A N18A 1.484(7) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
N18A C19A 1.496(7) . ?
N18A H18A 0.84(2) . ?
C19A C20A 1.497(8) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A C20Z 1.526(8) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A N22A 1.477(7) . ?
C21A C20Z 1.517(8) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C20Z H20C 0.9700 . ?
C20Z H20D 0.9700 . ?
N22A C23A 1.493(8) . ?
N22A H22A 0.83(2) . ?
C23A C24A 1.493(8) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A C25A 1.394(8) . ?
C24A C29A 1.411(7) . ?
C25A C26A 1.372(9) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.381(9) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.382(8) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.376(7) . ?
C28A H28A 0.9300 . ?
C29A O30A 1.353(6) . ?
O31A C32A 1.346(7) . ?
C32A C33A 1.380(8) . ?
C32A C37A 1.414(8) . ?
C33A C34A 1.388(9) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.351(10) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.376(10) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.391(9) . ?
C36A H36A 0.9300 . ?
C37A C38A 1.495(9) . ?
C38A N39A 1.508(9) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
N39A C40A 1.478(9) . ?
N39A H39A 0.84(2) . ?
C40A C41A 1.496(13) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C41A C41Z 1.435(13) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41Z C42A 1.559(13) . ?
C41Z H41C 0.9700 . ?
C41Z H41D 0.9700 . ?
C42A N43A 1.493(9) . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
N43A C44A 1.475(11) . ?
N43A H43A 0.85(2) . ?
C44A C45A 1.477(12) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A C50A 1.419(12) . ?
C45A C46A 1.432(13) . ?
C46A C47A 1.390(14) . ?
C46A H46A 0.9300 . ?
C47A C48A 1.321(14) . ?
C47A H47A 0.9300 . ?
C48A C49A 1.403(12) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.403(11) . ?
C49A H49A 0.9300 . ?
C50A O51A 1.332(7) . ?
N1A N2A 1.150(7) . ?
N2A N3A 1.168(7) . ?
N4A N5A 1.144(7) . ?
N5A N6A 1.140(8) . ?
Cu1B O10B 1.926(4) . ?
Cu1B O30B 1.965(4) . ?
Cu1B N22B 2.020(5) . ?
Cu1B N18B 2.036(5) . ?
Cu1B N1B 2.447(5) . ?
Cu2B O51B 1.938(4) . ?
Cu2B O31B 1.943(4) . ?
Cu2B N43B 2.005(5) . ?
Cu2B N39B 2.028(6) . ?
Cu2B N3B 2.362(5) . ?
Cu2B Zn1B 3.0764(13) . ?
Zn1B N4B 1.981(5) . ?
Zn1B O31B 1.996(4) . ?
Zn1B O30B 2.013(4) . ?
Zn1B O51B 2.115(4) . ?
Zn1B O10B 2.171(4) . ?
O10B C11B 1.352(7) . ?
C11B C12B 1.387(8) . ?
C11B C16B 1.395(8) . ?
C12B C13B 1.384(9) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.380(10) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.372(10) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.391(9) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.502(8) . ?
C17B N18B 1.492(8) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
N18B C19B 1.482(7) . ?
N18B H18B 0.84(2) . ?
C19B C20B 1.490(9) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B C21B 1.501(8) . ?
C20B H20E 0.9700 . ?
C20B H20F 0.9700 . ?
C21B C21Y 1.528(9) . ?
C21B H21E 0.9700 . ?
C21B H21F 0.9700 . ?
C21Y N22B 1.483(7) . ?
C21Y H21G 0.9700 . ?
C21Y H21H 0.9700 . ?
N22B C23B 1.506(7) . ?
N22B H22B 0.83(2) . ?
C23B C24B 1.483(8) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B C25B 1.384(8) . ?
C24B C29B 1.403(8) . ?
C25B C26B 1.378(9) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.376(10) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.396(9) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.387(8) . ?
C28B H28B 0.9300 . ?
C29B O30B 1.358(6) . ?
O31B C32B 1.361(7) . ?
C32B C33B 1.391(8) . ?
C32B C37B 1.394(8) . ?
C33B C34B 1.393(9) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.374(10) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.376(10) . ?
C35B H35B 0.9300 . ?
C36B C37B 1.387(9) . ?
C36B H36B 0.9300 . ?
C37B C38B 1.487(9) . ?
C38B N39B 1.505(9) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
N39B C40B 1.472(9) . ?
N39B H39B 0.84(2) . ?
C40B C41B 1.465(13) . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C41B C42B 1.465(13) . ?
C41B H41E 0.9700 . ?
C41B H41F 0.9700 . ?
C42B C42Y 1.591(13) . ?
C42B H42E 0.9700 . ?
C42B H42F 0.9700 . ?
C42Y N43B 1.480(9) . ?
C42Y H42G 0.9700 . ?
C42Y H42H 0.9700 . ?
N43B C44B 1.498(9) . ?
N43B H43B 0.84(2) . ?
C44B C45B 1.511(9) . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45B C46B 1.384(9) . ?
C45B C50B 1.398(8) . ?
C46B C47B 1.381(10) . ?
C46B H46B 0.9300 . ?
C47B C48B 1.371(11) . ?
C47B H47B 0.9300 . ?
C48B C49B 1.397(10) . ?
C48B H48B 0.9300 . ?
C49B C50B 1.389(8) . ?
C49B H49B 0.9300 . ?
C50B O51B 1.346(7) . ?
N1B N2B 1.166(6) . ?
N2B N3B 1.146(6) . ?
N4B N5B 1.117(8) . ?
N5B N6B 1.182(9) . ?
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
C17A H17B N1A 0.97 2.65 3.241(9) 119.5 .
C20A H20A N2B 0.97 2.56 3.513(7) 168.2 .
C41A H41A N6A 0.97 2.67 3.513(15) 145.9 4_565
C44A H44B N3A 0.97 2.40 3.093(11) 127.8 .
C12B H12B N5B 0.93 2.63 3.505(10) 157.9 .
C12B H12B N6B 0.93 2.60 3.524(11) 175.7 .
C17B H17D N1B 0.97 2.65 3.233(8) 119.3 .
C20B H20E N2A 0.97 2.44 3.396(7) 168.8 .
C20B H20E N3A 0.97 2.64 3.587(8) 165.0 .
C41B H41F N6B 0.97 2.49 3.354(14) 148.0 4_566
C44B H44D N3B 0.97 2.47 3.139(9) 125.7 .
N18A H18A N1B 0.84(2) 2.57(3) 3.387(7) 165(9) .
N22A H22A N1B 0.83(2) 2.34(3) 3.168(7) 171(10) .
N22A H22A N2B 0.83(2) 2.55(4) 3.346(6) 160(9) .
N39A H39A N6A 0.84(2) 2.38(4) 3.194(9) 165(10) 4_565
N43A H43A N6A 0.85(2) 2.43(4) 3.250(10) 164(10) 4_565
N18B H18B N1A 0.84(2) 2.42(4) 3.212(7) 158(9) .
N18B H18B N1B 0.84(2) 2.44(9) 2.895(7) 115(8) .
N22B H22B N1A 0.83(2) 2.61(4) 3.400(7) 159(9) .
N39B H39B N3B 0.84(2) 2.64(10) 3.054(8) 112(8) .
N39B H39B N6B 0.84(2) 2.36(6) 3.095(9) 146(10) 4_566
N43B H43B N6B 0.84(2) 2.55(5) 3.308(9) 151(9) 4_566
