#------------------------------------------------------------------------------
#$Date: 2020-05-04 19:50:11 +0300 (Mon, 04 May 2020) $
#$Revision: 251494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704277.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_7704277
loop_
_publ_author_name
'Song, Jian-Biao'
'Wang, Pengfei'
'Yan, Li'
'Hao, Liang'
'Khan, Maroof Ahmad'
'Liu, Gui-Lei'
'Li, Hui'
_publ_section_title
;
 Crystal structures, red-shifted luminescence and iodide-anion recognition
 properties of four novel D-A type Zn(ii) complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4358
_journal_page_last               4368
_journal_paper_doi               10.1039/c9dt04840e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C42 H56 N4 O4 Zn'
_chemical_formula_weight         746.27
_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-2018/3
_audit_update_record
;
2019-06-15 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.621(2)
_cell_angle_beta                 101.707(3)
_cell_angle_gamma                102.6800(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8277(9)
_cell_length_b                   13.0401(9)
_cell_length_c                   15.7196(13)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.64
_cell_volume                     2090.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.0877
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41720
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         2.498
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.910
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10359
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0567
_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)+(0.0100P)²+2.3568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6148
_reflns_number_total             10359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04840e2.cif
_cod_data_source_block           a_a
_cod_database_code               7704277
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45322(4) 0.47108(3) 0.31598(2) 0.04594(12) Uani 1 1 d . . . A 1
O3 O 0.3566(2) 0.56762(15) 0.26599(14) 0.0530(6) Uani 1 1 d . . . A 1
N1 N 0.5386(2) 0.40464(18) 0.41901(15) 0.0414(6) Uani 1 1 d . . . A 1
N2 N 0.5927(2) 0.60354(18) 0.39167(15) 0.0411(6) Uani 1 1 d . . . A 1
O2 O 0.3127(2) 0.34296(17) 0.27919(15) 0.0610(6) Uani 1 1 d . . . A 1
O1 O 0.5616(2) 0.44746(19) 0.22421(16) 0.0689(7) Uani 1 1 d . . . A 1
H1 H 0.608099 0.500024 0.218522 0.083 Uiso 1 1 d R U . A 1
C33 C 0.6579(3) 0.4701(2) 0.46924(17) 0.0387(6) Uani 1 1 d . . . A 1
C32 C 0.6879(3) 0.5768(2) 0.45372(17) 0.0381(6) Uani 1 1 d . . . A 1
C1 C 0.4919(3) 0.3088(2) 0.43316(19) 0.0422(7) Uani 1 1 d . . . A 1
H1A H 0.539724 0.286905 0.480713 0.051 Uiso 1 1 calc R U . A 1
C34 C 0.7490(3) 0.4364(2) 0.52736(19) 0.0463(7) Uani 1 1 d . . . A 1
H34A H 0.729128 0.367136 0.539098 0.056 Uiso 1 1 calc R U . A 1
C2 C 0.3766(3) 0.2345(2) 0.38406(19) 0.0419(7) Uani 1 1 d . . . A 1
C35 C 0.8691(3) 0.5041(2) 0.56815(18) 0.0446(7) Uani 1 1 d . . . A 1
C21 C 0.2095(3) 0.6290(3) 0.1176(2) 0.0523(8) Uani 1 1 d . . . A 1
C36 C 0.8997(3) 0.6089(2) 0.55232(18) 0.0448(7) Uani 1 1 d . . . A 1
C37 C 0.8081(3) 0.6444(2) 0.49683(18) 0.0458(7) Uani 1 1 d . . . A 1
H37A H 0.827187 0.714891 0.488088 0.055 Uiso 1 1 calc R U . A 1
C15 C 0.4035(3) 0.6620(2) 0.25124(18) 0.0399(6) Uani 1 1 d . . . A 1
C7 C 0.2935(3) 0.2534(2) 0.30725(19) 0.0438(7) Uani 1 1 d . . . A 1
C20 C 0.3344(3) 0.7013(2) 0.17898(18) 0.0413(7) Uani 1 1 d . . . A 1
C3 C 0.3450(3) 0.1353(2) 0.4135(2) 0.0472(7) Uani 1 1 d . . . A 1
H3A H 0.399269 0.124476 0.463871 0.057 Uiso 1 1 calc R U . A 1
C16 C 0.5227(3) 0.7306(2) 0.30399(18) 0.0417(7) Uani 1 1 d . . . A 1
C17 C 0.5670(3) 0.8348(2) 0.2857(2) 0.0487(8) Uani 1 1 d . . . A 1
H17A H 0.643872 0.878874 0.321501 0.058 Uiso 1 1 calc R U . A 1
C12 C 0.1788(4) 0.2071(4) 0.1068(2) 0.0788(12) Uani 1 1 d . . . A 1
H12A H 0.220896 0.150979 0.096020 0.118 Uiso 1 1 calc R U . A 1
H12B H 0.123257 0.213431 0.052742 0.118 Uiso 1 1 calc R U . A 1
H12C H 0.243481 0.273134 0.129500 0.118 Uiso 1 1 calc R U . A 1
C6 C 0.1839(3) 0.1674(2) 0.2601(2) 0.0465(7) Uani 1 1 d . . . A 1
C19 C 0.3863(3) 0.8020(2) 0.16576(19) 0.0467(7) Uani 1 1 d . . . A 1
H19A H 0.341433 0.826021 0.118222 0.056 Uiso 1 1 calc R U . A 1
C18 C 0.5015(3) 0.8726(2) 0.2178(2) 0.0473(7) Uani 1 1 d . . . A 1
C38 C 1.0319(4) 0.6792(3) 0.5884(2) 0.0582(9) Uani 1 1 d . . . A 1
C14 C 0.6076(3) 0.6985(2) 0.37053(19) 0.0461(7) Uani 1 1 d . . . A 1
H14A H 0.681267 0.750153 0.402368 0.055 Uiso 1 1 calc R U . A 1
C39 C 0.9671(3) 0.4636(3) 0.6232(2) 0.0539(8) Uani 1 1 d . . . A 1
C4 C 0.2390(3) 0.0553(2) 0.3714(2) 0.0483(8) Uani 1 1 d . . . A 1
N3 N 1.0412(3) 0.4312(3) 0.6629(2) 0.0788(10) Uani 1 1 d . . . A 1
C8 C 0.2041(4) -0.0519(3) 0.4028(2) 0.0617(9) Uani 1 1 d . . . A 1
C5 C 0.1616(3) 0.0751(2) 0.2945(2) 0.0511(8) Uani 1 1 d . . . A 1
H5A H 0.089382 0.020823 0.264494 0.061 Uiso 1 1 calc R U . A 1
N4 N 1.1289(4) 0.7265(3) 0.6098(2) 0.0925(12) Uani 1 1 d . . . A 1
C22 C 0.2413(4) 0.5318(3) 0.0711(2) 0.0743(11) Uani 1 1 d . . . A 1
H22A H 0.305710 0.554982 0.038768 0.111 Uiso 1 1 calc R U . A 1
H22B H 0.274482 0.491828 0.114044 0.111 Uiso 1 1 calc R U . A 1
H22C H 0.163771 0.487533 0.031159 0.111 Uiso 1 1 calc R U . A 1
O4 O 0.7511(3) 0.6145(3) 0.2135(2) 0.1171(13) Uani 1 1 d . . . B 1
H4A H 0.818934 0.622926 0.250896 0.176 Uiso 1 1 calc R U . B 1
C10 C 0.0974(3) 0.1814(3) 0.1739(2) 0.0591(9) Uani 1 1 d . . . A 1
C23 C 0.1068(3) 0.5924(3) 0.1693(3) 0.0673(10) Uani 1 1 d . . . A 1
H23A H 0.087052 0.653557 0.198373 0.101 Uiso 1 1 calc R U . A 1
H23B H 0.029114 0.548204 0.129439 0.101 Uiso 1 1 calc R U . A 1
H23C H 0.139826 0.552499 0.212324 0.101 Uiso 1 1 calc R U . A 1
C25 C 0.5495(4) 0.9824(3) 0.1945(2) 0.0619(9) Uani 1 1 d . U . A 1
C24 C 0.1484(4) 0.6868(3) 0.0462(3) 0.0838(13) Uani 1 1 d . . . A 1
H24A H 0.127485 0.748230 0.073783 0.126 Uiso 1 1 calc R U . A 1
H24B H 0.209241 0.708724 0.011085 0.126 Uiso 1 1 calc R U . A 1
H24C H 0.070475 0.639268 0.009243 0.126 Uiso 1 1 calc R U . A 1
C13 C 0.0302(4) 0.2705(4) 0.1914(3) 0.0853(13) Uani 1 1 d . . . A 1
H13A H -0.020843 0.254009 0.233589 0.128 Uiso 1 1 calc R U . A 1
H13B H 0.094748 0.336522 0.214141 0.128 Uiso 1 1 calc R U . A 1
H13C H -0.025476 0.276819 0.137383 0.128 Uiso 1 1 calc R U . A 1
C11 C -0.0089(4) 0.0783(4) 0.1317(3) 0.1049(18) Uani 1 1 d . . . A 1
H11A H 0.031207 0.021126 0.120163 0.157 Uiso 1 1 calc R U . A 1
H11B H -0.064225 0.060797 0.171307 0.157 Uiso 1 1 calc R U . A 1
H11C H -0.059973 0.088911 0.077462 0.157 Uiso 1 1 calc R U . A 1
C27 C 0.5943(5) 0.9687(4) 0.1095(3) 0.1094(16) Uani 1 1 d . U . A 1
H27A H 0.523578 0.924856 0.063629 0.164 Uiso 1 1 calc R U . A 1
H27B H 0.622029 1.037292 0.093160 0.164 Uiso 1 1 calc R U . A 1
H27C H 0.665600 0.935404 0.117805 0.164 Uiso 1 1 calc R U . A 1
C28 C 0.4389(5) 1.0366(4) 0.1773(5) 0.131(2) Uani 1 1 d . U . A 1
H28A H 0.367564 0.991109 0.132846 0.196 Uiso 1 1 calc R U . A 1
H28B H 0.410864 1.050492 0.230671 0.196 Uiso 1 1 calc R U . A 1
H28C H 0.468247 1.102681 0.157488 0.196 Uiso 1 1 calc R U . A 1
C30 C 0.7709(6) 0.6857(6) 0.1536(4) 0.129(2) Uani 1 1 d . . . B 1
H30A H 0.798395 0.758477 0.184951 0.154 Uiso 1 1 calc R U . B 1
H30B H 0.838934 0.672406 0.125382 0.154 Uiso 1 1 calc R U . B 1
C26 C 0.6626(6) 1.0509(4) 0.2634(4) 0.157(3) Uani 1 1 d . U . A 1
H26A H 0.731318 1.014907 0.273142 0.236 Uiso 1 1 calc R U . A 1
H26B H 0.693264 1.117081 0.244142 0.236 Uiso 1 1 calc R U . A 1
H26C H 0.635882 1.064892 0.317325 0.236 Uiso 1 1 calc R U . A 1
C29 C 0.6552(7) 0.6719(6) 0.0899(4) 0.150(3) Uani 1 1 d . . . B 1
H29A H 0.668936 0.720466 0.049254 0.224 Uiso 1 1 calc R U . B 1
H29B H 0.628796 0.600015 0.058648 0.224 Uiso 1 1 calc R U . B 1
H29C H 0.588358 0.685870 0.118068 0.224 Uiso 1 1 calc R U . B 1
C42 C 0.6536(9) 0.3300(5) 0.1482(6) 0.209(5) Uani 1 1 d . . . A 1
H42A H 0.622898 0.260197 0.112887 0.314 Uiso 1 1 calc R U . A 1
H42B H 0.688387 0.380229 0.113676 0.314 Uiso 1 1 calc R U . A 1
H42C H 0.720541 0.329042 0.198358 0.314 Uiso 1 1 calc R U . A 1
C9 C 0.1899(15) -0.1417(6) 0.3281(6) 0.102(4) Uani 0.568(12) 1 d . . P A 1
H9A H 0.101866 -0.136966 0.283376 0.153 Uiso 0.568(12) 1 d R U P A 1
H9B H 0.249597 -0.136606 0.298417 0.153 Uiso 0.568(12) 1 d R U P A 1
H9C H 0.158897 -0.210256 0.344827 0.153 Uiso 0.568(12) 1 d R U P A 1
C40 C 0.3173(14) -0.0656(8) 0.4757(9) 0.127(5) Uani 0.568(12) 1 d . U P A 1
H40A H 0.349218 -0.012830 0.524993 0.190 Uiso 0.568(12) 1 d R U P A 1
H40B H 0.302918 -0.135930 0.490552 0.190 Uiso 0.568(12) 1 d R U P A 1
H40C H 0.393627 -0.062290 0.444142 0.190 Uiso 0.568(12) 1 d R U P A 1
C43 C 0.0900(16) -0.0603(12) 0.4365(13) 0.150(6) Uani 0.568(12) 1 d . U P A 1
H43A H 0.016611 -0.046547 0.403458 0.225 Uiso 0.568(12) 1 d R U P A 1
H43B H 0.069231 -0.123167 0.463318 0.225 Uiso 0.568(12) 1 d R U P A 1
H43C H 0.121431 0.000653 0.491958 0.225 Uiso 0.568(12) 1 d R U P A 1
C41 C 0.5624(13) 0.3562(10) 0.1733(12) 0.133(5) Uani 0.568(12) 1 d . U P A 1
C45 C 0.227(2) -0.0333(12) 0.5030(8) 0.114(6) Uani 0.432(12) 1 d . U P A 2
C46 C 0.283(2) -0.1219(13) 0.3751(16) 0.133(7) Uani 0.432(12) 1 d . U P A 2
C44 C 0.0510(15) -0.1042(13) 0.3699(12) 0.124(7) Uani 0.432(12) 1 d . U P A 2
C47 C 0.6223(13) 0.3533(8) 0.2264(7) 0.067(3) Uani 0.432(12) 1 d . . P A 2
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
O2 Zn1 O3 96.93(9) . . ?
O2 Zn1 N1 89.75(9) . . ?
O3 Zn1 N1 153.69(10) . . ?
O2 Zn1 O1 100.26(11) . . ?
O3 Zn1 O1 101.68(10) . . ?
N1 Zn1 O1 102.11(10) . . ?
O2 Zn1 N2 163.02(10) . . ?
O3 Zn1 N2 88.35(8) . . ?
N1 Zn1 N2 78.78(9) . . ?
O1 Zn1 N2 94.40(10) . . ?
C15 O3 Zn1 127.32(19) . . ?
C1 N1 C33 122.4(2) . . ?
C1 N1 Zn1 124.08(19) . . ?
C33 N1 Zn1 113.36(17) . . ?
C14 N2 C32 122.2(2) . . ?
C14 N2 Zn1 122.94(19) . . ?
C32 N2 Zn1 113.13(17) . . ?
C7 O2 Zn1 132.05(19) . . ?
C41 O1 Zn1 129.9(6) . . ?
C41 O1 H1 116.7 . . ?
Zn1 O1 H1 113.5 . . ?
C34 C33 N1 125.0(3) . . ?
C34 C33 C32 119.0(3) . . ?
N1 C33 C32 115.9(2) . . ?
C37 C32 N2 125.3(3) . . ?
C37 C32 C33 119.1(3) . . ?
N2 C32 C33 115.6(2) . . ?
N1 C1 C2 127.1(3) . . ?
N1 C1 H1A 116.5 . . ?
C2 C1 H1A 116.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C1 C2 C3 116.5(3) . . ?
C1 C2 C7 124.0(3) . . ?
C3 C2 C7 119.4(3) . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 C39 119.6(3) . . ?
C36 C35 C39 120.0(3) . . ?
C22 C21 C23 109.7(3) . . ?
C22 C21 C20 109.3(3) . . ?
C23 C21 C20 110.9(3) . . ?
C22 C21 C24 107.8(3) . . ?
C23 C21 C24 107.2(3) . . ?
C20 C21 C24 111.8(3) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 C38 119.5(3) . . ?
C35 C36 C38 121.0(3) . . ?
C36 C37 C32 121.3(3) . . ?
C36 C37 H37A 119.3 . . ?
C32 C37 H37A 119.3 . . ?
O3 C15 C16 122.7(2) . . ?
O3 C15 C20 119.5(3) . . ?
C16 C15 C20 117.7(2) . . ?
O2 C7 C2 122.8(3) . . ?
O2 C7 C6 119.2(3) . . ?
C2 C7 C6 117.9(3) . . ?
C19 C20 C15 118.0(3) . . ?
C19 C20 C21 122.1(3) . . ?
C15 C20 C21 119.8(2) . . ?
C4 C3 C2 123.0(3) . . ?
C4 C3 H3A 118.5 . . ?
C2 C3 H3A 118.5 . . ?
C14 C16 C17 116.1(3) . . ?
C14 C16 C15 123.8(3) . . ?
C17 C16 C15 119.9(3) . . ?
C18 C17 C16 122.6(3) . . ?
C18 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C6 C7 117.8(3) . . ?
C5 C6 C10 122.4(3) . . ?
C7 C6 C10 119.8(3) . . ?
C20 C19 C18 125.7(3) . . ?
C20 C19 H19A 117.2 . . ?
C18 C19 H19A 117.2 . . ?
C17 C18 C19 116.1(3) . . ?
C17 C18 C25 123.7(3) . . ?
C19 C18 C25 120.2(3) . . ?
N4 C38 C36 175.3(5) . . ?
N2 C14 C16 126.3(3) . . ?
N2 C14 H14A 116.8 . . ?
C16 C14 H14A 116.8 . . ?
N3 C39 C35 178.1(4) . . ?
C3 C4 C5 116.1(3) . . ?
C3 C4 C8 123.3(3) . . ?
C5 C4 C8 120.5(3) . . ?
C43 C8 C9 113.0(8) . . ?
C43 C8 C4 110.1(5) . . ?
C9 C8 C4 109.5(4) . . ?
C43 C8 C40 109.1(8) . . ?
C9 C8 C40 103.6(7) . . ?
C4 C8 C40 111.5(4) . . ?
C6 C5 C4 125.5(3) . . ?
C6 C5 H5A 117.2 . . ?
C4 C5 H5A 117.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 O4 H4A 109.5 . . ?
C13 C10 C12 109.7(3) . . ?
C13 C10 C6 110.4(3) . . ?
C12 C10 C6 110.3(3) . . ?
C13 C10 C11 108.0(3) . . ?
C12 C10 C11 107.0(3) . . ?
C6 C10 C11 111.4(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C25 C28 111.0(4) . . ?
C26 C25 C27 107.4(4) . . ?
C28 C25 C27 106.8(4) . . ?
C26 C25 C18 112.4(3) . . ?
C28 C25 C18 110.2(3) . . ?
C27 C25 C18 108.8(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 O4 109.6(6) . . ?
C29 C30 H30A 109.7 . . ?
O4 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
O4 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 C9 H9A 101.3 . . ?
C8 C9 H9B 118.3 . . ?
H9A C9 H9B 106.6 . . ?
C8 C9 H9C 110.6 . . ?
H9A C9 H9C 99.6 . . ?
H9B C9 H9C 117.2 . . ?
C8 C40 H40A 117.7 . . ?
C8 C40 H40B 113.1 . . ?
H40A C40 H40B 112.5 . . ?
C8 C40 H40C 103.3 . . ?
H40A C40 H40C 105.4 . . ?
H40B C40 H40C 102.9 . . ?
C8 C43 H43A 119.9 . . ?
C8 C43 H43B 113.4 . . ?
H43A C43 H43B 112.0 . . ?
C8 C43 H43C 102.4 . . ?
H43A C43 H43C 104.9 . . ?
H43B C43 H43C 101.6 . . ?
C42 C41 O1 129.5(11) . . ?
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 O2 1.935(2) . ?
Zn1 O3 1.942(2) . ?
Zn1 N1 2.073(2) . ?
Zn1 O1 2.073(2) . ?
Zn1 N2 2.081(2) . ?
O3 C15 1.291(3) . ?
N1 C1 1.303(3) . ?
N1 C33 1.402(3) . ?
N2 C14 1.304(3) . ?
N2 C32 1.401(3) . ?
O2 C7 1.285(3) . ?
O1 C41 1.358(11) . ?
O1 H1 0.7824 . ?
C33 C34 1.386(4) . ?
C33 C32 1.419(4) . ?
C32 C37 1.390(4) . ?
C1 C2 1.414(4) . ?
C1 H1A 0.9300 . ?
C34 C35 1.382(4) . ?
C34 H34A 0.9300 . ?
C2 C3 1.419(4) . ?
C2 C7 1.433(4) . ?
C35 C36 1.396(4) . ?
C35 C39 1.460(4) . ?
C21 C22 1.530(5) . ?
C21 C23 1.532(5) . ?
C21 C20 1.533(4) . ?
C21 C24 1.542(4) . ?
C36 C37 1.379(4) . ?
C36 C38 1.479(5) . ?
C37 H37A 0.9300 . ?
C15 C16 1.429(4) . ?
C15 C20 1.438(4) . ?
C7 C6 1.443(4) . ?
C20 C19 1.368(4) . ?
C3 C4 1.361(4) . ?
C3 H3A 0.9300 . ?
C16 C14 1.412(4) . ?
C16 C17 1.421(4) . ?
C17 C18 1.361(4) . ?
C17 H17A 0.9300 . ?
C12 C10 1.527(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C6 C5 1.370(4) . ?
C6 C10 1.536(4) . ?
C19 C18 1.407(4) . ?
C19 H19A 0.9300 . ?
C18 C25 1.525(4) . ?
C38 N4 1.059(4) . ?
C14 H14A 0.9300 . ?
C39 N3 1.103(4) . ?
C4 C5 1.410(4) . ?
C4 C8 1.530(4) . ?
C8 C43 1.427(11) . ?
C8 C9 1.518(9) . ?
C8 C40 1.556(10) . ?
C5 H5A 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O4 C30 1.410(6) . ?
O4 H4A 0.8200 . ?
C10 C13 1.527(6) . ?
C10 C11 1.542(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.494(5) . ?
C25 C28 1.514(6) . ?
C25 C27 1.516(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C29 1.399(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C42 C41 1.234(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C9 H9A 1.0819 . ?
C9 H9B 0.8672 . ?
C9 H9C 0.9685 . ?
C40 H40A 0.9259 . ?
C40 H40B 0.9598 . ?
C40 H40C 1.0428 . ?
C43 H43A 0.9215 . ?
C43 H43B 0.9690 . ?
C43 H43C 1.0530 . ?
