#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:30:07 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062428.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_7062428
loop_
_publ_author_name
'Ma, Chixiao'
'Zhang, Junyong'
'Xu, Hao'
'Zeng, Xianghua'
'Gong, Chunhua'
'Xie, Jingli'
_publ_section_title
;
 Two novel metal--organic frameworks constructed by pyridinyl-derived and
 carboxylate mixed ligands for photocatalytic dye degradation
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11408
_journal_page_last               11413
_journal_paper_doi               10.1039/D2NJ05751D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C39 H30 N2 O5 Zn'
_chemical_formula_sum            'C39 H30 N2 O5 Zn'
_chemical_formula_weight         672.04
_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_date             2021-09-16
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.06.08 svn.r3188 for OlexSys, GUI svn.r5047)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.867(7)
_cell_angle_beta                 91.850(7)
_cell_angle_gamma                105.456(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1906(8)
_cell_length_b                   9.9930(8)
_cell_length_c                   17.5968(15)
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.4410
_cell_measurement_theta_min      3.4210
_cell_volume                     1523.9(2)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.0802
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.2335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13116
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         2.667
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92005
_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            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0585
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2871
_reflns_number_total             7113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05751d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062426--7062428.cif.'
_cod_database_code               7062428
_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_max   0.904
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C33(H33), C36(H36), C39(H39)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 1.5643(6) 1.2727(5) 0.2045(3) 0.0558(17) Uani 1 1 d . . . . .
H1 H 1.6240 1.3307 0.1751 0.067 Uiso 1 1 calc R . . . .
C2 C 1.5984(6) 1.3004(6) 0.2831(3) 0.0590(18) Uani 1 1 d . . . . .
H2 H 1.6785 1.3776 0.3066 0.071 Uiso 1 1 calc R . . . .
C3 C 1.5142(6) 1.2143(5) 0.3272(3) 0.0540(17) Uani 1 1 d . . . . .
H3 H 1.5378 1.2319 0.3806 0.065 Uiso 1 1 calc R . . . .
C4 C 1.3935(6) 1.1007(5) 0.2918(3) 0.0379(13) Uani 1 1 d . . . . .
C5 C 1.3671(6) 1.0843(5) 0.2122(3) 0.0384(13) Uani 1 1 d . . . . .
H5 H 1.2854 1.0102 0.1872 0.046 Uiso 1 1 calc R . . . .
C6 C 1.2933(6) 1.0017(5) 0.3323(3) 0.0412(14) Uani 1 1 d . . . . .
C7 C 1.2647(6) 1.0418(5) 0.4085(3) 0.0506(16) Uani 1 1 d . . . . .
H7 H 1.3136 1.1327 0.4361 0.061 Uiso 1 1 calc R . . . .
C8 C 1.1647(7) 0.9494(5) 0.4444(3) 0.0570(17) Uani 1 1 d . . . . .
H8 H 1.1503 0.9786 0.4963 0.068 Uiso 1 1 calc R . . . .
C9 C 1.0851(6) 0.8145(5) 0.4055(3) 0.0442(14) Uani 1 1 d . . . . .
C10 C 1.1189(7) 0.7755(6) 0.3298(3) 0.0572(18) Uani 1 1 d . . . . .
H10 H 1.0695 0.6849 0.3020 0.069 Uiso 1 1 calc R . . . .
C11 C 1.2216(7) 0.8640(6) 0.2939(3) 0.0583(17) Uani 1 1 d . . . . .
H11 H 1.2434 0.8316 0.2436 0.070 Uiso 1 1 calc R . . . .
C12 C 0.9645(6) 0.7132(5) 0.4342(3) 0.0530(16) Uani 1 1 d . . . . .
H12 H 0.8927 0.6532 0.3955 0.064 Uiso 1 1 calc R . . . .
C13 C 0.9385(6) 0.6910(5) 0.5049(3) 0.0448(15) Uani 1 1 d . . . . .
C14 C 1.0349(6) 0.7674(5) 0.5787(3) 0.0536(16) Uani 1 1 d . . . . .
H14A H 1.0059 0.8529 0.5991 0.064 Uiso 1 1 calc R . . . .
H14B H 1.1400 0.7956 0.5674 0.064 Uiso 1 1 calc R . . . .
C15 C 1.0199(6) 0.6771(5) 0.6397(3) 0.0530(16) Uani 1 1 d . . . . .
H15A H 1.0596 0.5970 0.6218 0.064 Uiso 1 1 calc R . . . .
H15B H 1.0795 0.7328 0.6872 0.064 Uiso 1 1 calc R . . . .
C16 C 0.8563(6) 0.6235(5) 0.6563(3) 0.0500(16) Uani 1 1 d . . . . .
H16A H 0.8509 0.5647 0.6947 0.060 Uiso 1 1 calc R . . . .
H16B H 0.8196 0.7037 0.6781 0.060 Uiso 1 1 calc R . . . .
C17 C 0.7557(6) 0.5393(5) 0.5853(3) 0.0411(14) Uani 1 1 d . . . . .
C18 C 0.7998(7) 0.5739(6) 0.5085(3) 0.0505(15) Uani 1 1 d . . . . .
C19 C 0.6328(6) 0.4298(5) 0.5810(3) 0.0504(16) Uani 1 1 d . . . . .
H19 H 0.5884 0.3900 0.5308 0.060 Uiso 1 1 calc R . . . .
C20 C 0.5556(7) 0.3613(6) 0.6397(3) 0.0495(16) Uani 1 1 d . . . . .
C21 C 0.5629(6) 0.4210(5) 0.7187(3) 0.0456(15) Uani 1 1 d . . . . .
H21 H 0.6241 0.5128 0.7375 0.055 Uiso 1 1 calc R . . . .
C22 C 0.4825(6) 0.3478(5) 0.7690(3) 0.0438(15) Uani 1 1 d . . . . .
H22 H 0.4906 0.3907 0.8213 0.053 Uiso 1 1 calc R . . . .
C23 C 0.3894(6) 0.2115(5) 0.7443(3) 0.0368(13) Uani 1 1 d . . . . .
C24 C 0.3820(6) 0.1510(6) 0.6668(3) 0.0571(17) Uani 1 1 d . . . . .
H24 H 0.3222 0.0585 0.6486 0.068 Uiso 1 1 calc R . . . .
C25 C 0.4615(7) 0.2250(6) 0.6155(3) 0.0603(18) Uani 1 1 d . . . . .
H25 H 0.4516 0.1821 0.5632 0.072 Uiso 1 1 calc R . . . .
C26 C 0.3603(6) 0.1517(5) 0.8736(3) 0.0359(13) Uani 1 1 d . . . . .
H26 H 0.4565 0.2134 0.8886 0.043 Uiso 1 1 calc R . . . .
C27 C 0.3022(6) 0.1321(5) 0.7979(3) 0.0381(13) Uani 1 1 d . . . . .
C28 C 0.1585(6) 0.0395(5) 0.7776(3) 0.0465(15) Uani 1 1 d . . . . .
H28 H 0.1136 0.0236 0.7274 0.056 Uiso 1 1 calc R . . . .
C29 C 0.0824(6) -0.0285(5) 0.8312(3) 0.0480(15) Uani 1 1 d . . . . .
H29 H -0.0131 -0.0923 0.8177 0.058 Uiso 1 1 calc R . . . .
C30 C 0.1495(6) -0.0009(5) 0.9047(3) 0.0443(14) Uani 1 1 d . . . . .
H30 H 0.0968 -0.0460 0.9413 0.053 Uiso 1 1 calc R . . . .
C31 C 0.3022(5) -0.1735(5) 1.0263(3) 0.0276(11) Uani 1 1 d . . . . .
C32 C 0.2178(5) -0.3031(4) 1.0543(3) 0.0258(11) Uani 1 1 d . . . . .
C33 C 0.0834(6) -0.3052(5) 1.0871(3) 0.0345(13) Uani 1 1 d . . . . .
H33 H 0.0458 -0.2268 1.0904 0.041 Uiso 1 1 calc R . . . .
C34 C 0.0020(6) -0.4218(5) 1.1156(3) 0.0366(13) Uani 1 1 d . . . . .
C35 C -0.1456(6) -0.4243(5) 1.1495(3) 0.0615(18) Uani 1 1 d . . . . .
H35A H -0.1485 -0.3289 1.1697 0.092 Uiso 1 1 calc GR . . . .
H35B H -0.1558 -0.4760 1.1907 0.092 Uiso 1 1 calc GR . . . .
H35C H -0.2274 -0.4695 1.1099 0.092 Uiso 1 1 calc GR . . . .
C36 C 0.0616(5) -0.5360(5) 1.1097(3) 0.0353(13) Uani 1 1 d . . . . .
H36 H 0.0094 -0.6151 1.1282 0.042 Uiso 1 1 calc R . . . .
C37 C 0.1956(5) -0.5364(4) 1.0773(3) 0.0311(12) Uani 1 1 d . . . . .
C38 C 0.2568(6) -0.6627(5) 1.0718(3) 0.0366(13) Uani 1 1 d . . . . .
C39 C 0.2737(5) -0.4203(4) 1.0485(3) 0.0302(12) Uani 1 1 d . . . . .
H39 H 0.3631 -0.4210 1.0253 0.036 Uiso 1 1 calc R . . . .
N1 N 1.4491(5) 1.1659(4) 0.1687(2) 0.0353(11) Uani 1 1 d . . . . .
N2 N 0.2864(5) 0.0872(4) 0.9265(2) 0.0329(10) Uani 1 1 d . . . . .
O1 O 0.7232(5) 0.5067(4) 0.4489(2) 0.0890(16) Uani 1 1 d . . . . .
O2 O 0.2706(4) -0.0619(3) 1.05341(18) 0.0387(9) Uani 1 1 d . . . . .
O3 O 0.3979(4) -0.1860(3) 0.9794(2) 0.0430(9) Uani 1 1 d . . . . .
O4 O 0.3897(4) -0.6503(3) 1.0540(2) 0.0437(10) Uani 1 1 d . . . . .
O5 O 0.1741(4) -0.7759(3) 1.0842(2) 0.0486(11) Uani 1 1 d . . . . .
Zn1 Zn 0.38146(7) 0.13733(5) 1.04587(3) 0.03359(17) 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
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(5) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C6 125.1(5) . . ?
C5 C4 C3 115.7(5) . . ?
C5 C4 C6 119.2(5) . . ?
C4 C5 H5 117.4 . . ?
N1 C5 C4 125.2(5) . . ?
N1 C5 H5 117.4 . . ?
C7 C6 C4 121.9(5) . . ?
C7 C6 C11 117.7(5) . . ?
C11 C6 C4 120.4(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(5) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 115.8(5) . . ?
C8 C9 C12 127.0(6) . . ?
C10 C9 C12 117.1(5) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.2(5) . . ?
C11 C10 H10 118.4 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C9 C12 H12 114.0 . . ?
C13 C12 C9 132.0(5) . . ?
C13 C12 H12 114.0 . . ?
C12 C13 C14 126.7(5) . . ?
C12 C13 C18 114.5(5) . . ?
C18 C13 C14 118.7(5) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.4(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.3(4) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.7(5) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 C18 117.7(5) . . ?
C19 C17 C16 127.6(5) . . ?
C19 C17 C18 114.7(5) . . ?
C13 C18 C17 120.0(5) . . ?
O1 C18 C13 119.8(5) . . ?
O1 C18 C17 120.1(5) . . ?
C17 C19 H19 113.8 . . ?
C17 C19 C20 132.3(5) . . ?
C20 C19 H19 113.8 . . ?
C21 C20 C19 126.3(5) . . ?
C25 C20 C19 117.4(5) . . ?
C25 C20 C21 116.3(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.7(5) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C27 122.0(5) . . ?
C24 C23 C22 117.4(5) . . ?
C24 C23 C27 120.6(5) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.8(6) . . ?
C24 C25 H25 119.1 . . ?
C27 C26 H26 118.1 . . ?
N2 C26 H26 118.1 . . ?
N2 C26 C27 123.7(5) . . ?
C26 C27 C23 120.0(4) . . ?
C26 C27 C28 116.6(5) . . ?
C28 C27 C23 123.4(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 118.5 . . ?
N2 C30 C29 123.1(5) . . ?
N2 C30 H30 118.5 . . ?
O2 C31 C32 116.2(4) . . ?
O3 C31 C32 118.0(4) . . ?
O3 C31 O2 125.7(4) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 C39 119.4(4) . . ?
C39 C32 C31 121.1(4) . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(4) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 121.3(4) . . ?
C36 C34 C33 117.4(5) . . ?
C36 C34 C35 121.3(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 119.0 . . ?
C37 C36 C34 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 C39 119.8(4) . . ?
C39 C37 C38 119.8(5) . . ?
C37 C38 Zn1 171.3(4) . 1_545 ?
O4 C38 C37 118.3(4) . . ?
O4 C38 Zn1 54.8(2) . 1_545 ?
O5 C38 C37 119.4(5) . . ?
O5 C38 O4 122.3(5) . . ?
O5 C38 Zn1 67.7(3) . 1_545 ?
C32 C39 H39 120.2 . . ?
C37 C39 C32 119.7(5) . . ?
C37 C39 H39 120.2 . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Zn1 121.6(3) . 1_664 ?
C5 N1 Zn1 120.7(3) . 1_664 ?
C26 N2 Zn1 120.6(3) . . ?
C30 N2 C26 117.8(4) . . ?
C30 N2 Zn1 121.4(4) . . ?
C31 O2 Zn1 128.2(3) . . ?
C31 O3 Zn1 149.3(4) . 2_657 ?
C38 O4 Zn1 95.8(3) . 1_545 ?
C38 O5 Zn1 83.1(3) . 1_545 ?
N1 Zn1 C38 91.73(15) 1_446 1_565 ?
N1 Zn1 O5 87.17(14) 1_446 1_565 ?
N2 Zn1 C38 88.72(15) . 1_565 ?
N2 Zn1 N1 172.02(16) . 1_446 ?
N2 Zn1 O5 89.35(14) . 1_565 ?
O2 Zn1 C38 121.62(16) . 1_565 ?
O2 Zn1 N1 85.20(13) . 1_446 ?
O2 Zn1 N2 87.77(13) . . ?
O2 Zn1 O3 120.60(13) . 2_657 ?
O2 Zn1 O4 151.03(14) . 1_565 ?
O2 Zn1 O5 92.51(12) . 1_565 ?
O3 Zn1 C38 117.74(15) 2_657 1_565 ?
O3 Zn1 N1 91.34(15) 2_657 1_446 ?
O3 Zn1 N2 95.51(15) 2_657 . ?
O3 Zn1 O4 88.34(13) 2_657 1_565 ?
O3 Zn1 O5 146.63(12) 2_657 1_565 ?
O4 Zn1 C38 29.41(14) 1_565 1_565 ?
O4 Zn1 N1 93.53(14) 1_565 1_446 ?
O4 Zn1 N2 90.78(13) 1_565 . ?
O4 Zn1 O5 58.53(12) 1_565 1_565 ?
O5 Zn1 C38 29.18(13) 1_565 1_565 ?
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
C1 H1 0.9300 . ?
C1 C2 1.368(7) . ?
C1 N1 1.326(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(6) . ?
C4 C5 1.385(6) . ?
C4 C6 1.469(7) . ?
C5 H5 0.9300 . ?
C5 N1 1.327(6) . ?
C6 C7 1.380(7) . ?
C6 C11 1.386(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(6) . ?
C9 C10 1.385(7) . ?
C9 C12 1.463(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.323(7) . ?
C13 C14 1.498(6) . ?
C13 C18 1.495(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.514(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.496(6) . ?
C17 C18 1.498(7) . ?
C17 C19 1.335(6) . ?
C18 O1 1.217(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.447(7) . ?
C20 C21 1.398(7) . ?
C20 C25 1.383(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(6) . ?
C23 C24 1.375(7) . ?
C23 C27 1.468(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.377(6) . ?
C26 N2 1.334(6) . ?
C27 C28 1.387(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.361(6) . ?
C30 H30 0.9300 . ?
C30 N2 1.325(6) . ?
C31 C32 1.502(6) . ?
C31 O2 1.240(5) . ?
C31 O3 1.239(5) . ?
C32 C33 1.377(6) . ?
C32 C39 1.388(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.396(6) . ?
C34 C35 1.496(7) . ?
C34 C36 1.380(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.375(6) . ?
C37 C38 1.501(6) . ?
C37 C39 1.386(6) . ?
C38 O4 1.251(6) . ?
C38 O5 1.245(5) . ?
C38 Zn1 2.535(5) 1_545 ?
C39 H39 0.9300 . ?
N1 Zn1 2.174(4) 1_664 ?
N2 Zn1 2.162(4) . ?
O2 Zn1 2.012(3) . ?
O3 Zn1 2.040(3) 2_657 ?
O4 Zn1 2.081(3) 1_545 ?
O5 Zn1 2.363(4) 1_545 ?
Zn1 C38 2.535(5) 1_565 ?
Zn1 N1 2.174(4) 1_446 ?
Zn1 O3 2.040(3) 2_657 ?
Zn1 O4 2.081(3) 1_565 ?
Zn1 O5 2.363(4) 1_565 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C1 N1 C5 -0.7(9) . . . . ?
C2 C1 N1 Zn1 173.2(4) . . . 1_664 ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C2 C3 C4 C6 -179.2(6) . . . . ?
C3 C4 C5 N1 1.4(8) . . . . ?
C3 C4 C6 C7 28.6(9) . . . . ?
C3 C4 C6 C11 -152.6(6) . . . . ?
C4 C5 N1 C1 -0.9(8) . . . . ?
C4 C5 N1 Zn1 -174.8(4) . . . 1_664 ?
C4 C6 C7 C8 176.9(5) . . . . ?
C4 C6 C11 C10 -174.7(5) . . . . ?
C5 C4 C6 C7 -150.0(5) . . . . ?
C5 C4 C6 C11 28.8(8) . . . . ?
C6 C4 C5 N1 -179.8(5) . . . . ?
C6 C7 C8 C9 -2.1(9) . . . . ?
C7 C6 C11 C10 4.1(9) . . . . ?
C7 C8 C9 C10 3.6(9) . . . . ?
C7 C8 C9 C12 -172.7(5) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C8 C9 C12 C13 -30.7(11) . . . . ?
C9 C10 C11 C6 -2.5(10) . . . . ?
C9 C12 C13 C14 -1.5(11) . . . . ?
C9 C12 C13 C18 -179.7(6) . . . . ?
C10 C9 C12 C13 153.0(7) . . . . ?
C11 C6 C7 C8 -1.9(8) . . . . ?
C12 C9 C10 C11 175.3(5) . . . . ?
C12 C13 C14 C15 -152.5(6) . . . . ?
C12 C13 C18 C17 -179.0(5) . . . . ?
C12 C13 C18 O1 1.3(9) . . . . ?
C13 C14 C15 C16 -55.7(6) . . . . ?
C14 C13 C18 C17 2.7(8) . . . . ?
C14 C13 C18 O1 -177.1(6) . . . . ?
C14 C15 C16 C17 57.6(6) . . . . ?
C15 C16 C17 C18 -28.7(7) . . . . ?
C15 C16 C17 C19 147.5(6) . . . . ?
C16 C17 C18 C13 -1.1(8) . . . . ?
C16 C17 C18 O1 178.6(5) . . . . ?
C16 C17 C19 C20 2.2(11) . . . . ?
C17 C19 C20 C21 22.1(11) . . . . ?
C17 C19 C20 C25 -160.0(6) . . . . ?
C18 C13 C14 C15 25.6(7) . . . . ?
C18 C17 C19 C20 178.5(6) . . . . ?
C19 C17 C18 C13 -177.8(5) . . . . ?
C19 C17 C18 O1 1.9(9) . . . . ?
C19 C20 C21 C22 178.5(6) . . . . ?
C19 C20 C25 C24 -179.5(6) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C21 C20 C25 C24 -1.4(9) . . . . ?
C21 C22 C23 C24 0.8(8) . . . . ?
C21 C22 C23 C27 -179.8(5) . . . . ?
C22 C23 C24 C25 -1.6(9) . . . . ?
C22 C23 C27 C26 -33.3(8) . . . . ?
C22 C23 C27 C28 144.3(5) . . . . ?
C23 C24 C25 C20 1.9(10) . . . . ?
C23 C27 C28 C29 -178.5(5) . . . . ?
C24 C23 C27 C26 146.0(5) . . . . ?
C24 C23 C27 C28 -36.4(8) . . . . ?
C25 C20 C21 C22 0.6(9) . . . . ?
C26 C27 C28 C29 -0.8(8) . . . . ?
C27 C23 C24 C25 179.0(5) . . . . ?
C27 C26 N2 C30 0.2(7) . . . . ?
C27 C26 N2 Zn1 -175.5(4) . . . . ?
C27 C28 C29 C30 1.4(9) . . . . ?
C28 C29 C30 N2 -1.2(8) . . . . ?
C29 C30 N2 C26 0.4(8) . . . . ?
C29 C30 N2 Zn1 176.0(4) . . . . ?
C31 C32 C33 C34 -178.6(4) . . . . ?
C31 C32 C39 C37 177.8(4) . . . . ?
C32 C31 O2 Zn1 168.1(3) . . . . ?
C32 C31 O3 Zn1 -115.0(6) . . . 2_657 ?
C32 C33 C34 C35 -178.6(5) . . . . ?
C32 C33 C34 C36 0.0(7) . . . . ?
C33 C32 C39 C37 -1.6(7) . . . . ?
C33 C34 C36 C37 0.1(8) . . . . ?
C34 C36 C37 C38 -179.9(4) . . . . ?
C34 C36 C37 C39 -0.9(8) . . . . ?
C35 C34 C36 C37 178.7(5) . . . . ?
C36 C37 C38 O4 -168.5(5) . . . . ?
C36 C37 C38 O5 12.3(7) . . . . ?
C36 C37 C39 C32 1.7(7) . . . . ?
C37 C38 O4 Zn1 -173.9(4) . . . 1_545 ?
C37 C38 O5 Zn1 174.6(4) . . . 1_545 ?
C38 C37 C39 C32 -179.3(4) . . . . ?
C39 C32 C33 C34 0.8(7) . . . . ?
C39 C37 C38 O4 12.5(7) . . . . ?
C39 C37 C38 O5 -166.7(4) . . . . ?
N1 C1 C2 C3 1.6(10) . . . . ?
N2 C26 C27 C23 177.8(5) . . . . ?
N2 C26 C27 C28 0.0(8) . . . . ?
O2 C31 C32 C33 19.9(6) . . . . ?
O2 C31 C32 C39 -159.5(4) . . . . ?
O2 C31 O3 Zn1 64.0(8) . . . 2_657 ?
O3 C31 C32 C33 -161.0(4) . . . . ?
O3 C31 C32 C39 19.6(7) . . . . ?
O3 C31 O2 Zn1 -10.8(7) . . . . ?
O4 C38 O5 Zn1 -4.7(5) . . . 1_545 ?
O5 C38 O4 Zn1 5.3(6) . . . 1_545 ?
