#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:26:53 +0200 (mar 05 de may de 2020) $
#$Revision: 251650 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/37/7703765.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_7703765
loop_
_publ_author_name
'Aleksovska, Angela'
'Lönnecke, Peter'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Zn- and Cd-based coordination polymers with a novel anthracene
 dicarboxylate ligand for highly selective detection of hydrogen peroxide.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4817
_journal_page_last               4823
_journal_paper_doi               10.1039/d0dt00333f
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H34 N2 O6 Zn'
_chemical_formula_sum            'C38 H34 N2 O6 Zn'
_chemical_formula_weight         680.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-27 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.338(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6162(5)
_cell_length_b                   9.1037(2)
_cell_length_c                   10.3973(3)
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.6660
_cell_measurement_theta_min      2.2230
_cell_volume                     1608.05(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2014-5
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21936
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         32.555
_diffrn_reflns_theta_min         2.237
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 2918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9615
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0457
_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)+(0.0497P)²+0.0724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.715
_reflns_number_gt                8163
_reflns_number_total             9615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00333f7.cif
_cod_data_source_block           comp1_x2986fin
_cod_depositor_comments
'Adding full bibliography for 7703765--7703767.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7703765
_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+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.11976(4) 0.74239(4) 0.53745(5) 0.02290(10) Uani 1 1 d . . . . .
O1 O 0.19098(19) 0.6289(4) 0.4665(3) 0.0335(7) Uani 1 1 d . . . . .
O2 O 0.1326(2) 0.7066(4) 0.2616(3) 0.0389(7) Uani 1 1 d . . . . .
O3 O 0.99555(17) -0.6005(3) -0.0582(3) 0.0292(6) Uani 1 1 d . . . . .
O4 O 1.06364(18) -0.6339(3) 0.1491(3) 0.0280(6) Uani 1 1 d . . . . .
O5 O 0.07059(19) 0.9274(3) 0.4587(3) 0.0323(6) Uani 1 1 d . . . . .
O6 O 0.19332(18) 0.8460(3) 0.6973(3) 0.0296(6) Uani 1 1 d . . . . .
N1 N -0.0100(2) 1.0536(4) 0.2912(4) 0.0366(9) Uani 1 1 d . . . . .
N2 N 0.2353(2) 0.8738(4) 0.9214(3) 0.0329(8) Uani 1 1 d . . . . .
C1 C 0.1827(2) 0.6336(4) 0.3413(4) 0.0263(7) Uani 1 1 d . . . . .
C2 C 0.2394(2) 0.5439(4) 0.2903(4) 0.0266(8) Uani 1 1 d . . . . .
H2 H 0.229293 0.527779 0.197061 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3039(2) 0.4859(4) 0.3717(4) 0.0269(8) Uani 1 1 d . . . . .
H3 H 0.310888 0.500281 0.464621 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3654(2) 0.4017(4) 0.3318(4) 0.0232(7) Uani 1 1 d . . . . .
C5 C 0.4356(2) 0.3690(4) 0.4267(4) 0.0274(8) Uani 1 1 d . . . . .
H5 H 0.443242 0.401057 0.516214 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4943(2) 0.2901(4) 0.3912(4) 0.0268(8) Uani 1 1 d . . . . .
H6 H 0.541496 0.266393 0.456682 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4841(2) 0.2456(4) 0.2597(4) 0.0219(7) Uani 1 1 d . . . . .
C8 C 0.4182(3) 0.2766(4) 0.1701(4) 0.0305(9) Uani 1 1 d . . . . .
H8 H 0.412583 0.247397 0.080364 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3553(2) 0.3519(4) 0.2020(4) 0.0264(7) Uani 1 1 d . . . . .
H9 H 0.307149 0.368022 0.136063 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5449(2) 0.1471(4) 0.2250(3) 0.0186(6) Uani 1 1 d . . . . .
C11 C 0.5417(2) -0.0041(4) 0.2481(3) 0.0203(6) Uani 1 1 d . . . . .
C12 C 0.4808(2) -0.0676(4) 0.2960(4) 0.0261(8) Uani 1 1 d . . . . .
H12 H 0.441083 -0.005864 0.312945 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4778(3) -0.2138(4) 0.3183(4) 0.0301(9) Uani 1 1 d . . . . .
H13 H 0.435867 -0.253376 0.348987 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5372(3) -0.3078(4) 0.2960(4) 0.0275(8) Uani 1 1 d . . . . .
H14 H 0.535533 -0.410088 0.313001 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5965(2) -0.2512(4) 0.2501(4) 0.0224(7) Uani 1 1 d . . . . .
H15 H 0.636041 -0.315380 0.236089 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6012(2) -0.0993(4) 0.2224(3) 0.0191(6) Uani 1 1 d . . . . .
C17 C 0.6604(2) -0.0399(4) 0.1704(3) 0.0173(6) Uani 1 1 d . . . . .
C18 C 0.6620(2) 0.1112(4) 0.1438(3) 0.0182(6) Uani 1 1 d . . . . .
C19 C 0.7220(2) 0.1749(4) 0.0926(3) 0.0219(7) Uani 1 1 d . . . . .
H19 H 0.760768 0.113126 0.072537 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7248(2) 0.3228(4) 0.0716(4) 0.0260(7) Uani 1 1 d . . . . .
H20 H 0.765647 0.362883 0.038149 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6672(2) 0.4161(4) 0.0996(4) 0.0268(8) Uani 1 1 d . . . . .
H21 H 0.669359 0.518802 0.084773 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6085(2) 0.3601(4) 0.1478(4) 0.0235(7) Uani 1 1 d . . . . .
H22 H 0.570092 0.424562 0.165507 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6034(2) 0.2065(4) 0.1724(3) 0.0180(6) Uani 1 1 d . . . . .
C24 C 0.7209(2) -0.1386(4) 0.1391(3) 0.0186(6) Uani 1 1 d . . . . .
C25 C 0.7166(2) -0.1712(4) 0.0060(3) 0.0211(7) Uani 1 1 d . . . . .
H25 H 0.675844 -0.129904 -0.063211 0.025 Uiso 1 1 calc R U . . .
C26 C 0.7717(2) -0.2638(4) -0.0253(4) 0.0213(7) Uani 1 1 d . . . . .
H26 H 0.767796 -0.285959 -0.116097 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8324(2) -0.3246(4) 0.0736(3) 0.0183(6) Uani 1 1 d . . . . .
C28 C 0.8374(2) -0.2897(4) 0.2073(3) 0.0216(7) Uani 1 1 d . . . . .
H28 H 0.878801 -0.329166 0.276691 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7818(2) -0.1976(4) 0.2380(3) 0.0217(7) Uani 1 1 d . . . . .
H29 H 0.785702 -0.174634 0.328613 0.026 Uiso 1 1 calc R U . . .
C30 C 0.8896(2) -0.4211(4) 0.0350(3) 0.0205(7) Uani 1 1 d . . . . .
H30 H 0.878771 -0.446275 -0.056783 0.025 Uiso 1 1 calc R U . . .
C31 C 0.9551(2) -0.4770(4) 0.1153(4) 0.0219(7) Uani 1 1 d . . . . .
H31 H 0.968925 -0.453728 0.207626 0.026 Uiso 1 1 calc R U . . .
C32 C 1.0066(2) -0.5752(4) 0.0616(4) 0.0220(7) Uani 1 1 d . . . . .
C33 C -0.0123(4) 1.1821(5) 0.3734(6) 0.0553(15) Uani 1 1 d . . . . .
H33A H 0.024042 1.168098 0.461846 0.083 Uiso 1 1 calc R U . . .
H33B H -0.065871 1.195511 0.382421 0.083 Uiso 1 1 calc R U . . .
H33C H 0.003316 1.269205 0.331285 0.083 Uiso 1 1 calc R U . . .
C34 C -0.0579(3) 1.0557(6) 0.1550(5) 0.0455(12) Uani 1 1 d . . . . .
H34A H -0.041665 1.137692 0.107330 0.068 Uiso 1 1 calc R U . . .
H34B H -0.113343 1.067812 0.154138 0.068 Uiso 1 1 calc R U . . .
H34C H -0.051285 0.963075 0.111249 0.068 Uiso 1 1 calc R U . . .
C35 C 0.0309(2) 0.9371(4) 0.3416(4) 0.0294(8) Uani 1 1 d . . . . .
H35 H 0.030036 0.855139 0.284640 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2898(4) 0.9923(6) 0.9182(6) 0.0549(16) Uani 1 1 d . . . . .
H36A H 0.289628 1.012596 0.825547 0.082 Uiso 1 1 calc R U . . .
H36B H 0.342873 0.963648 0.968929 0.082 Uiso 1 1 calc R U . . .
H36C H 0.273639 1.080649 0.957873 0.082 Uiso 1 1 calc R U . . .
C37 C 0.2299(3) 0.8257(6) 1.0525(4) 0.0466(12) Uani 1 1 d . . . . .
H37A H 0.190556 0.747425 1.042064 0.070 Uiso 1 1 calc R U . . .
H37B H 0.214325 0.908797 1.099813 0.070 Uiso 1 1 calc R U . . .
H37C H 0.281215 0.788636 1.103793 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1918(2) 0.8126(4) 0.8131(4) 0.0285(8) Uani 1 1 d . . . . .
H38 H 0.156578 0.737233 0.823262 0.034 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Zn1 O5 124.15(13) . . ?
O1 Zn1 O4 115.88(12) . 2_455 ?
O5 Zn1 O4 115.98(13) . 2_455 ?
O1 Zn1 O6 102.85(13) . . ?
O5 Zn1 O6 93.30(12) . . ?
O4 Zn1 O6 93.51(11) 2_455 . ?
O1 Zn1 C32 108.76(13) . 2_455 ?
O5 Zn1 C32 106.23(12) . 2_455 ?
O4 Zn1 C32 29.10(11) 2_455 2_455 ?
O6 Zn1 C32 122.27(11) . 2_455 ?
C1 O1 Zn1 117.8(3) . . ?
C32 O4 Zn1 102.2(2) . 2_654 ?
C35 O5 Zn1 122.8(3) . . ?
C38 O6 Zn1 120.0(3) . . ?
C35 N1 C34 121.3(4) . . ?
C35 N1 C33 120.9(4) . . ?
C34 N1 C33 117.7(4) . . ?
C38 N2 C36 122.5(4) . . ?
C38 N2 C37 120.6(4) . . ?
C36 N2 C37 116.8(4) . . ?
O2 C1 O1 125.1(4) . . ?
O2 C1 C2 118.9(3) . . ?
O1 C1 C2 116.0(3) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 126.4(4) . . ?
C2 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
C9 C4 C5 118.6(3) . . ?
C9 C4 C3 121.9(4) . . ?
C5 C4 C3 119.5(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 C10 120.5(3) . . ?
C6 C7 C10 119.5(3) . . ?
C7 C8 C9 122.6(3) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C4 C9 C8 118.6(4) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C23 C10 C11 120.9(3) . . ?
C23 C10 C7 120.4(3) . . ?
C11 C10 C7 118.7(3) . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 C16 119.8(3) . . ?
C12 C11 C16 118.3(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 122.2(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 122.9(3) . . ?
C17 C16 C11 119.4(3) . . ?
C15 C16 C11 117.7(3) . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 C24 119.8(3) . . ?
C18 C17 C24 119.6(3) . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 C23 119.8(3) . . ?
C19 C18 C23 118.4(3) . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C10 C23 C22 122.5(3) . . ?
C10 C23 C18 119.5(3) . . ?
C22 C23 C18 118.1(3) . . ?
C29 C24 C25 118.8(3) . . ?
C29 C24 C17 121.9(3) . . ?
C25 C24 C17 119.3(3) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 C30 119.0(3) . . ?
C28 C27 C30 122.4(3) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C24 C29 C28 121.3(3) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C27 126.8(3) . . ?
C31 C30 H30 116.6 . . ?
C27 C30 H30 116.6 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
O3 C32 O4 121.7(3) . . ?
O3 C32 C31 123.0(3) . . ?
O4 C32 C31 115.3(3) . . ?
O3 C32 Zn1 73.1(2) . 2_654 ?
O4 C32 Zn1 48.66(17) . 2_654 ?
C31 C32 Zn1 163.7(3) . 2_654 ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 N1 124.0(4) . . ?
O5 C35 H35 118.0 . . ?
N1 C35 H35 118.0 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 N2 124.7(4) . . ?
O6 C38 H38 117.6 . . ?
N2 C38 H38 117.6 . . ?
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 O1 1.917(3) . ?
Zn1 O5 1.971(3) . ?
Zn1 O4 1.977(3) 2_455 ?
Zn1 O6 2.047(3) . ?
Zn1 C32 2.573(4) 2_455 ?
O1 C1 1.271(5) . ?
O2 C1 1.233(5) . ?
O3 C32 1.231(4) . ?
O4 C32 1.280(5) . ?
O5 C35 1.236(5) . ?
O6 C38 1.250(5) . ?
N1 C35 1.311(5) . ?
N1 C34 1.444(7) . ?
N1 C33 1.456(6) . ?
N2 C38 1.306(5) . ?
N2 C36 1.450(7) . ?
N2 C37 1.459(6) . ?
C1 C2 1.492(5) . ?
C2 C3 1.333(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.473(5) . ?
C3 H3 0.9500 . ?
C4 C9 1.390(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.313(6) . ?
C7 C10 1.511(5) . ?
C8 C9 1.416(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C23 1.398(5) . ?
C10 C11 1.401(5) . ?
C11 C12 1.420(5) . ?
C11 C16 1.439(4) . ?
C12 C13 1.354(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.360(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.419(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(5) . ?
C17 C18 1.405(5) . ?
C17 C24 1.494(4) . ?
C18 C19 1.425(5) . ?
C18 C23 1.439(4) . ?
C19 C20 1.368(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.412(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.428(5) . ?
C22 H22 0.9500 . ?
C24 C29 1.383(5) . ?
C24 C25 1.397(4) . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(5) . ?
C27 C30 1.471(4) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.333(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.483(5) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
