#------------------------------------------------------------------------------
#$Date: 2024-09-10 02:59:29 +0300 (Tue, 10 Sep 2024) $
#$Revision: 294693 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249310.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_7249310
loop_
_publ_author_name
'Stocchetti, Sara'
'Vanco, Jan'
'Belza, Jan'
'Dvorak, Zdenek'
'Travnicek, Zdenek'
_publ_section_title
;
 Strong in vitro anticancer activity of copper(II) and zinc(II) complexes
 containing naturally occurring Lapachol: Cellular effects in ovarian
 A2780 cells
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00543K
_journal_year                    2024
_chemical_formula_sum            'C54 H42 N2 O6 Zn'
_chemical_formula_weight         880.26
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                104.069(15)
_cell_angle_beta                 106.86(2)
_cell_angle_gamma                100.62(3)
_cell_formula_units_Z            2
_cell_length_a                   12.533(6)
_cell_length_b                   13.657(6)
_cell_length_c                   14.655(7)
_cell_measurement_reflns_used    7447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.48
_cell_volume                     2239.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40038
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.545
_diffrn_reflns_theta_max         23.545
_diffrn_reflns_theta_min         1.887
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0500
_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)+(0.0446P)²+2.5183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4642
_reflns_number_total             6642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4md00543k2.cif
_cod_data_source_block           s_CCDC2
_cod_database_code               7249310
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.910
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
Zn Zn 0.68570(4) 0.24814(3) 0.33807(3) 0.04143(16) Uani 1 1 d . . . . .
O1 O 0.7974(2) 0.2058(2) 0.4418(2) 0.0492(7) Uani 1 1 d . . . . .
C1 C 0.7606(4) 0.1827(3) 0.5099(3) 0.0480(11) Uani 1 1 d . . . . .
N1 N 0.7553(3) 0.4100(2) 0.4326(2) 0.0397(8) Uani 1 1 d . . . . .
O2 O 0.5789(3) 0.2016(2) 0.4233(2) 0.0565(8) Uani 1 1 d . . . . .
C2 C 0.6357(4) 0.1777(3) 0.4947(3) 0.0509(12) Uani 1 1 d . . . . .
N2 N 0.5547(3) 0.3204(2) 0.2797(2) 0.0397(8) Uani 1 1 d . . . . .
C3 C 0.5833(6) 0.1431(4) 0.5635(4) 0.0794(13) Uani 1 1 d . . . . .
O3 O 0.8070(2) 0.27910(18) 0.25724(18) 0.0412(7) Uani 1 1 d . . . . .
C4 C 0.6540(6) 0.1260(3) 0.6475(4) 0.0708(16) Uani 1 1 d . . . . .
O4 O 0.6285(2) 0.11802(18) 0.2194(2) 0.0452(7) Uani 1 1 d . . . . .
O5 O 0.8444(4) 0.1396(3) 0.7493(3) 0.0997(13) Uani 1 1 d . . . . .
C5 C 0.7817(6) 0.1441(3) 0.6685(4) 0.0701(15) Uani 1 1 d . . . . .
C6 C 0.8279(4) 0.1646(3) 0.5925(3) 0.0571(12) Uani 1 1 d . . . . .
O6 O 0.7330(3) -0.0708(2) -0.0386(3) 0.0893(12) Uani 1 1 d . . . . .
C7 C 0.9543(5) 0.1702(4) 0.6100(4) 0.0702(14) Uani 1 1 d . . . . .
H7A H 0.980808 0.134895 0.658688 0.084 Uiso 1 1 calc R U . . .
H7B H 0.961164 0.132665 0.547592 0.084 Uiso 1 1 calc R U . . .
C8 C 1.0322(5) 0.2804(4) 0.6472(4) 0.0673(14) Uani 1 1 d . . . . .
H8A H 1.027047 0.314405 0.598904 0.081 Uiso 1 1 calc R U . . .
C9 C 1.1063(5) 0.3359(4) 0.7375(4) 0.0731(15) Uani 1 1 d . . . . .
C10 C 1.1254(6) 0.2926(5) 0.8251(4) 0.113(2) Uani 1 1 d . . . . .
H10A H 1.136115 0.347097 0.885102 0.170 Uiso 1 1 calc R U . . .
H10B H 1.193097 0.267280 0.834079 0.170 Uiso 1 1 calc R U . . .
H10C H 1.059116 0.235932 0.811675 0.170 Uiso 1 1 calc R U . . .
C11 C 1.1750(6) 0.4470(5) 0.7610(6) 0.1405(17) Uani 1 1 d . . . . .
H11A H 1.159658 0.492174 0.814232 0.211 Uiso 1 1 calc R U . . .
H11B H 1.152930 0.468694 0.702239 0.211 Uiso 1 1 calc R U . . .
H11C H 1.256152 0.451286 0.781591 0.211 Uiso 1 1 calc R U . . .
C12 C 0.6043(6) 0.0892(4) 0.7104(4) 0.0933(19) Uani 1 1 d . . . . .
H12A H 0.650000 0.078535 0.767653 0.112 Uiso 1 1 calc R U . . .
C13 C 0.4855(6) 0.0689(4) 0.6863(5) 0.0794(13) Uani 1 1 d . . . . .
H13A H 0.452366 0.040996 0.726763 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4134(6) 0.0878(4) 0.6049(5) 0.0895(19) Uani 1 1 d . . . . .
H14A H 0.334360 0.076501 0.592608 0.107 Uiso 1 1 calc R U . . .
C15 C 0.4638(5) 0.1244(3) 0.5423(4) 0.0740(16) Uani 1 1 d . . . . .
H15A H 0.417832 0.136561 0.486059 0.089 Uiso 1 1 calc R U . . .
C16 C 0.4559(4) 0.2754(3) 0.2024(3) 0.0475(11) Uani 1 1 d . . . . .
H16A H 0.441588 0.205386 0.165943 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3726(4) 0.3269(3) 0.1729(3) 0.0476(11) Uani 1 1 d . . . . .
H17A H 0.305222 0.291293 0.117688 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3891(3) 0.4300(3) 0.2247(3) 0.0418(10) Uani 1 1 d . . . . .
C19 C 0.3002(3) 0.4858(3) 0.1959(3) 0.0440(10) Uani 1 1 d . . . . .
C20 C 0.2492(4) 0.5291(3) 0.2624(3) 0.0591(12) Uani 1 1 d . . . . .
H20A H 0.271609 0.523668 0.326915 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1659(4) 0.5801(4) 0.2343(5) 0.0764(16) Uani 1 1 d . . . . .
H21A H 0.131861 0.607527 0.279548 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1330(5) 0.5907(4) 0.1407(5) 0.0808(17) Uani 1 1 d . . . . .
H22A H 0.078548 0.626948 0.122734 0.097 Uiso 1 1 calc R U . . .
C23 C 0.1810(4) 0.5473(4) 0.0738(4) 0.0759(15) Uani 1 1 d . . . . .
H23A H 0.157560 0.552856 0.009452 0.091 Uiso 1 1 calc R U . . .
C24 C 0.2639(4) 0.4952(3) 0.1003(3) 0.0554(12) Uani 1 1 d . . . . .
H24A H 0.295666 0.466209 0.053762 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5282(4) 0.5908(3) 0.3647(3) 0.0535(12) Uani 1 1 d . . . . .
H25A H 0.477846 0.631377 0.348998 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6309(4) 0.6357(3) 0.4412(3) 0.0525(12) Uani 1 1 d . . . . .
H26A H 0.649501 0.706856 0.476013 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7118(3) 0.5785(3) 0.4707(3) 0.0392(9) Uani 1 1 d . . . . .
C28 C 0.6836(3) 0.4717(3) 0.4139(3) 0.0352(9) Uani 1 1 d . . . . .
C29 C 0.8575(4) 0.4537(3) 0.5055(3) 0.0451(10) Uani 1 1 d . . . . .
H29A H 0.907558 0.412150 0.518379 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8937(4) 0.5590(3) 0.5639(3) 0.0440(10) Uani 1 1 d . . . . .
H30A H 0.967219 0.586435 0.612984 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8212(3) 0.6225(3) 0.5492(3) 0.0399(10) Uani 1 1 d . . . . .
C32 C 0.8587(3) 0.7336(3) 0.6143(3) 0.0420(10) Uani 1 1 d . . . . .
C33 C 0.9630(4) 0.7990(3) 0.6251(3) 0.0479(11) Uani 1 1 d . . . . .
H33A H 1.008510 0.773901 0.589911 0.057 Uiso 1 1 calc R U . . .
C34 C 0.9998(4) 0.9020(3) 0.6882(3) 0.0603(13) Uani 1 1 d . . . . .
H34A H 1.069256 0.946256 0.694450 0.072 Uiso 1 1 calc R U . . .
C35 C 0.9336(5) 0.9382(4) 0.7413(3) 0.0691(14) Uani 1 1 d . . . . .
H35A H 0.958616 1.007101 0.783759 0.083 Uiso 1 1 calc R U . . .
C36 C 0.8314(5) 0.8743(4) 0.7327(4) 0.0727(15) Uani 1 1 d . . . . .
H36A H 0.787595 0.899467 0.769608 0.087 Uiso 1 1 calc R U . . .
C37 C 0.7929(4) 0.7717(3) 0.6686(3) 0.0602(13) Uani 1 1 d . . . . .
H37A H 0.722725 0.728323 0.662128 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5741(3) 0.4232(3) 0.3314(3) 0.0366(9) Uani 1 1 d . . . . .
C39 C 0.6919(3) 0.1067(3) 0.1641(3) 0.0350(9) Uani 1 1 d . . . . .
C40 C 0.5706(3) -0.0759(3) 0.0601(3) 0.0463(11) Uani 1 1 d . . . . .
H40A H 0.512176 -0.051150 0.083030 0.056 Uiso 1 1 calc R U . . .
H40B H 0.537483 -0.105314 -0.012483 0.056 Uiso 1 1 calc R U . . .
C41 C 0.5966(4) -0.1611(3) 0.1024(4) 0.0731(15) Uani 1 1 d . . . . .
H41A H 0.670020 -0.147221 0.149685 0.088 Uiso 1 1 calc R U . . .
C42 C 0.5251(5) -0.2541(4) 0.0790(5) 0.0856(18) Uani 1 1 d . . . . .
C43 C 0.5528(6) -0.3318(5) 0.1335(6) 0.1405(17) Uani 1 1 d . . . . .
H43A H 0.494007 -0.349897 0.161028 0.211 Uiso 1 1 calc R U . . .
H43B H 0.626714 -0.301177 0.186755 0.211 Uiso 1 1 calc R U . . .
H43C H 0.555385 -0.393931 0.087295 0.211 Uiso 1 1 calc R U . . .
C44 C 0.4063(6) -0.2860(5) 0.0054(6) 0.1405(17) Uani 1 1 d . . . . .
H44A H 0.379014 -0.361187 -0.020098 0.211 Uiso 1 1 calc R U . . .
H44B H 0.406130 -0.258583 -0.049105 0.211 Uiso 1 1 calc R U . . .
H44C H 0.356223 -0.258867 0.037349 0.211 Uiso 1 1 calc R U . . .
C45 C 0.7473(4) 0.0101(3) 0.0289(3) 0.0514(11) Uani 1 1 d . . . . .
C46 C 0.8440(3) 0.1044(3) 0.0482(3) 0.0427(10) Uani 1 1 d . . . . .
C47 C 0.8636(3) 0.1976(3) 0.1236(3) 0.0361(9) Uani 1 1 d . . . . .
C48 C 0.7909(3) 0.2011(3) 0.1863(3) 0.0332(9) Uani 1 1 d . . . . .
C49 C 0.9515(3) 0.2847(3) 0.1389(3) 0.0471(11) Uani 1 1 d . . . . .
H49A H 0.964663 0.347012 0.188949 0.056 Uiso 1 1 calc R U . . .
C50 C 1.0192(4) 0.2785(4) 0.0796(3) 0.0642(13) Uani 1 1 d . . . . .
H50A H 1.077179 0.337344 0.089048 0.077 Uiso 1 1 calc R U . . .
C51 C 1.0018(4) 0.1869(4) 0.0073(3) 0.0741(16) Uani 1 1 d . . . . .
H51A H 1.049339 0.183025 -0.031015 0.089 Uiso 1 1 calc R U . . .
C52 C 0.9143(4) 0.0999(4) -0.0093(3) 0.0671(14) Uani 1 1 d . . . . .
H52A H 0.902358 0.037967 -0.059324 0.081 Uiso 1 1 calc R U . . .
C53 C 0.6729(3) 0.0166(3) 0.0873(3) 0.0382(9) Uani 1 1 d . . . . .
C54 C 0.4953(3) 0.4814(3) 0.3072(3) 0.0396(9) Uani 1 1 d . . . . .
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'
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
O4 Zn O1 101.44(12) . . ?
O4 Zn N2 96.08(12) . . ?
O1 Zn N2 157.67(11) . . ?
O4 Zn N1 162.66(11) . . ?
O1 Zn N1 89.97(12) . . ?
N2 Zn N1 76.55(12) . . ?
O4 Zn O2 99.86(11) . . ?
O1 Zn O2 78.21(12) . . ?
N2 Zn O2 85.28(12) . . ?
N1 Zn O2 95.21(12) . . ?
O4 Zn O3 77.53(10) . . ?
O1 Zn O3 94.80(11) . . ?
N2 Zn O3 102.47(11) . . ?
N1 Zn O3 88.63(11) . . ?
O2 Zn O3 171.99(11) . . ?
C1 O1 Zn 115.8(3) . . ?
O1 C1 C6 124.2(4) . . ?
O1 C1 C2 115.8(4) . . ?
C6 C1 C2 119.9(4) . . ?
C29 N1 C28 117.9(3) . . ?
C29 N1 Zn 127.4(3) . . ?
C28 N1 Zn 114.7(2) . . ?
C2 O2 Zn 111.0(3) . . ?
O2 C2 C3 121.6(5) . . ?
O2 C2 C1 118.7(4) . . ?
C3 C2 C1 119.7(5) . . ?
C16 N2 C38 117.1(3) . . ?
C16 N2 Zn 127.5(3) . . ?
C38 N2 Zn 115.3(2) . . ?
C4 C3 C15 120.9(5) . . ?
C4 C3 C2 118.9(5) . . ?
C15 C3 C2 120.1(6) . . ?
C48 O3 Zn 110.9(2) . . ?
C12 C4 C3 119.1(6) . . ?
C12 C4 C5 120.3(6) . . ?
C3 C4 C5 120.6(5) . . ?
C39 O4 Zn 117.0(2) . . ?
O5 C5 C6 122.1(6) . . ?
O5 C5 C4 119.1(5) . . ?
C6 C5 C4 118.8(5) . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 C7 120.9(4) . . ?
C5 C6 C7 117.9(5) . . ?
C8 C7 C6 113.8(4) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 129.9(5) . . ?
C9 C8 H8A 115.1 . . ?
C7 C8 H8A 115.1 . . ?
C8 C9 C11 122.1(5) . . ?
C8 C9 C10 122.0(5) . . ?
C11 C9 C10 115.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C4 118.7(6) . . ?
C13 C12 H12A 120.6 . . ?
C4 C12 H12A 120.6 . . ?
C12 C13 C14 123.4(5) . . ?
C12 C13 H13A 118.3 . . ?
C14 C13 H13A 118.3 . . ?
C13 C14 C15 117.4(6) . . ?
C13 C14 H14A 121.3 . . ?
C15 C14 H14A 121.3 . . ?
C14 C15 C3 120.3(6) . . ?
C14 C15 H15A 119.8 . . ?
C3 C15 H15A 119.8 . . ?
N2 C16 C17 123.8(4) . . ?
N2 C16 H16A 118.1 . . ?
C17 C16 H16A 118.1 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C54 117.4(4) . . ?
C17 C18 C19 121.3(4) . . ?
C54 C18 C19 121.3(3) . . ?
C24 C19 C20 117.7(4) . . ?
C24 C19 C18 120.7(4) . . ?
C20 C19 C18 121.6(4) . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C26 C25 C54 121.2(4) . . ?
C26 C25 H25A 119.4 . . ?
C54 C25 H25A 119.4 . . ?
C25 C26 C27 122.7(4) . . ?
C25 C26 H26A 118.7 . . ?
C27 C26 H26A 118.7 . . ?
C28 C27 C31 117.8(3) . . ?
C28 C27 C26 117.4(3) . . ?
C31 C27 C26 124.7(3) . . ?
N1 C28 C27 122.9(3) . . ?
N1 C28 C38 116.9(3) . . ?
C27 C28 C38 120.2(3) . . ?
N1 C29 C30 123.1(4) . . ?
N1 C29 H29A 118.5 . . ?
C30 C29 H29A 118.5 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C27 117.9(3) . . ?
C30 C31 C32 120.0(3) . . ?
C27 C31 C32 122.1(3) . . ?
C33 C32 C37 119.2(4) . . ?
C33 C32 C31 120.0(4) . . ?
C37 C32 C31 120.7(4) . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C32 C37 C36 120.2(4) . . ?
C32 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
N2 C38 C54 123.2(3) . . ?
N2 C38 C28 116.3(3) . . ?
C54 C38 C28 120.5(3) . . ?
O4 C39 C53 124.3(3) . . ?
O4 C39 C48 115.9(3) . . ?
C53 C39 C48 119.8(3) . . ?
C41 C40 C53 115.2(4) . . ?
C41 C40 H40A 108.5 . . ?
C53 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C53 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 125.8(5) . . ?
C42 C41 H41A 117.1 . . ?
C40 C41 H41A 117.1 . . ?
C41 C42 C44 122.5(5) . . ?
C41 C42 C43 122.7(6) . . ?
C44 C42 C43 114.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C53 121.8(4) . . ?
O6 C45 C46 118.4(4) . . ?
C53 C45 C46 119.7(3) . . ?
C52 C46 C47 119.2(4) . . ?
C52 C46 C45 120.3(3) . . ?
C47 C46 C45 120.5(3) . . ?
C49 C47 C46 119.8(3) . . ?
C49 C47 C48 121.2(3) . . ?
C46 C47 C48 119.0(3) . . ?
O3 C48 C47 122.4(3) . . ?
O3 C48 C39 117.8(3) . . ?
C47 C48 C39 119.7(3) . . ?
C50 C49 C47 119.8(4) . . ?
C50 C49 H49A 120.1 . . ?
C47 C49 H49A 120.1 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C50 C51 C52 120.4(4) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C51 C52 C46 120.3(4) . . ?
C51 C52 H52A 119.9 . . ?
C46 C52 H52A 119.9 . . ?
C39 C53 C45 121.0(3) . . ?
C39 C53 C40 120.5(3) . . ?
C45 C53 C40 118.4(3) . . ?
C38 C54 C18 118.2(3) . . ?
C38 C54 C25 117.9(3) . . ?
C18 C54 C25 123.8(4) . . ?
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
Zn O4 2.000(3) . ?
Zn O1 2.024(3) . ?
Zn N2 2.143(3) . ?
Zn N1 2.160(3) . ?
Zn O2 2.190(3) . ?
Zn O3 2.223(3) . ?
O1 C1 1.295(5) . ?
C1 C6 1.366(6) . ?
C1 C2 1.502(6) . ?
N1 C29 1.324(5) . ?
N1 C28 1.358(5) . ?
O2 C2 1.236(5) . ?
C2 C3 1.474(6) . ?
N2 C16 1.327(5) . ?
N2 C38 1.362(4) . ?
C3 C4 1.392(8) . ?
C3 C15 1.398(8) . ?
O3 C48 1.232(4) . ?
C4 C12 1.391(7) . ?
C4 C5 1.500(8) . ?
O4 C39 1.293(4) . ?
O5 C5 1.239(6) . ?
C5 C6 1.457(7) . ?
C6 C7 1.514(7) . ?
O6 C45 1.235(4) . ?
C7 C8 1.505(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.315(7) . ?
C8 H8A 0.9300 . ?
C9 C11 1.502(8) . ?
C9 C10 1.516(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.382(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.384(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.391(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.388(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.373(5) . ?
C17 H17A 0.9300 . ?
C18 C54 1.427(5) . ?
C18 C19 1.483(5) . ?
C19 C24 1.387(6) . ?
C19 C20 1.389(6) . ?
C20 C21 1.379(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.364(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.366(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.381(6) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.352(5) . ?
C25 C54 1.440(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.423(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.412(5) . ?
C27 C31 1.418(5) . ?
C28 C38 1.447(5) . ?
C29 C30 1.393(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.375(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.485(5) . ?
C32 C33 1.383(6) . ?
C32 C37 1.386(6) . ?
C33 C34 1.388(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.371(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.362(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.388(6) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C54 1.398(5) . ?
C39 C53 1.377(5) . ?
C39 C48 1.509(5) . ?
C40 C41 1.489(6) . ?
C40 C53 1.504(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.313(6) . ?
C41 H41A 0.9300 . ?
C42 C44 1.474(8) . ?
C42 C43 1.507(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C53 1.438(5) . ?
C45 C46 1.502(5) . ?
C46 C52 1.383(5) . ?
C46 C47 1.394(5) . ?
C47 C49 1.386(5) . ?
C47 C48 1.469(5) . ?
C49 C50 1.379(6) . ?
C49 H49A 0.9300 . ?
C50 C51 1.363(6) . ?
C50 H50A 0.9300 . ?
C51 C52 1.377(6) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C16 H16A O6 0.93 2.48 3.190(5) 133.7 2_655 yes
