#------------------------------------------------------------------------------
#$Date: 2022-10-12 02:06:36 +0300 (Wed, 12 Oct 2022) $
#$Revision: 278538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711464.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_7711464
loop_
_publ_author_name
'Song, Dongxue'
'Ji, Xiaoxi'
'Li, Yong'
'Wu, Shuangyan'
'Zhang, Ying'
'Wang, Xiaofeng'
'Sun, Yaguang'
'Gao, Enjun'
'Zhu, Mingchang'
_publ_section_title
;
 Two novel zinc-based MOFs as luminescence sensors to detect
 phenylglyoxylic acid
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02406C
_journal_year                    2022
_chemical_formula_sum            'C34 H44 N6 O14 Zn2'
_chemical_formula_weight         891.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-17 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6935(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5723(3)
_cell_length_b                   10.68317(15)
_cell_length_c                   22.7188(4)
_cell_measurement_reflns_used    10377
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      67.767
_cell_measurement_theta_min      3.158
_cell_volume                     4002.40(12)
_computing_data_collection       Xtalab
_computing_molecular_graphics    diamond
_computing_publication_material  excel
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    Olex
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23488
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.091
_diffrn_reflns_theta_min         3.157
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0546
_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)+(0.0899P)²+3.6799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5880
_reflns_number_total             7221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02406c2.cif
_cod_data_source_block           242
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711464
_shelx_shelxl_version_number     2014/7
_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   0.679
_shelx_estimated_absorpt_t_max   0.679
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.6775(2) 0.3582(4) 0.30981(17) 0.0459(9) Uani 1 1 d . . . . .
C2 C 0.6665(2) 0.3390(4) 0.24457(16) 0.0428(9) Uani 1 1 d . . . . .
C3 C 0.6870(3) 0.2253(4) 0.21961(19) 0.0515(10) Uani 1 1 d . . . . .
H3 H 0.7102 0.1617 0.2436 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6726(3) 0.2075(4) 0.1592(2) 0.0575(11) Uani 1 1 d . . . . .
H4 H 0.6859 0.1316 0.1426 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6386(3) 0.3022(4) 0.12320(18) 0.0512(10) Uani 1 1 d . . . . .
H5 H 0.6277 0.2884 0.0828 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6205(2) 0.4177(4) 0.14700(16) 0.0411(8) Uani 1 1 d . . . . .
C7 C 0.6338(2) 0.4348(4) 0.20756(16) 0.0416(8) Uani 1 1 d . . . . .
H7 H 0.6208 0.5111 0.2239 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5481(2) 0.5084(3) 0.05503(16) 0.0361(8) Uani 1 1 d . . . . .
C9 C 0.4872(2) 0.4199(3) 0.04480(16) 0.0369(8) Uani 1 1 d . . . . .
H9 H 0.4783 0.3645 0.0751 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4387(2) 0.4099(3) -0.00833(16) 0.0352(7) Uani 1 1 d . . . . .
C11 C 0.8701(2) 0.1834(3) 0.48825(18) 0.0418(9) Uani 1 1 d . . . . .
C12 C 0.5878(2) 0.2086(3) 0.45496(16) 0.0349(8) Uani 1 1 d . . . . .
C13 C 0.7112(2) 0.5504(3) 0.46637(16) 0.0360(8) Uani 1 1 d . . . . .
C14 C 0.7422(2) 0.6695(3) 0.49487(16) 0.0348(7) Uani 1 1 d . . . . .
C15 C 0.6905(2) 0.7713(3) 0.49462(16) 0.0363(8) Uani 1 1 d . . . . .
H15 H 0.6370 0.7637 0.4783 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7185(2) 0.8858(3) 0.51878(16) 0.0352(7) Uani 1 1 d . . . . .
C17 C 0.7990(2) 0.8944(3) 0.54253(17) 0.0410(8) Uani 1 1 d . . . . .
H17 H 0.8186 0.9699 0.5585 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8504(2) 0.7918(4) 0.54263(19) 0.0448(9) Uani 1 1 d . . . . .
H18 H 0.9039 0.7991 0.5590 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8229(2) 0.6790(3) 0.51865(18) 0.0416(8) Uani 1 1 d . . . . .
H19 H 0.8575 0.6105 0.5184 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5386(2) 0.9012(3) 0.52792(16) 0.0379(8) Uani 1 1 d . . . . .
H20 H 0.5648 0.8338 0.5474 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5861(2) 0.9966(3) 0.50834(16) 0.0360(8) Uani 1 1 d . . . . .
C22 C 0.5454(2) 1.1000(3) 0.47979(16) 0.0350(7) Uani 1 1 d . . . . .
C23 C 0.4391(5) 0.2945(10) 0.2080(4) 0.129(3) Uani 1 1 d . . . . .
H23A H 0.4178 0.2806 0.1676 0.193 Uiso 1 1 calc R U . . .
H23B H 0.4964 0.2788 0.2121 0.193 Uiso 1 1 calc R U . . .
H23C H 0.4130 0.2390 0.2334 0.193 Uiso 1 1 calc R U . . .
C24 C 0.3882(6) 0.5057(13) 0.1794(3) 0.172(5) Uani 1 1 d . . . . .
H24A H 0.3747 0.4595 0.1435 0.259 Uiso 1 1 calc R U . . .
H24B H 0.3400 0.5421 0.1922 0.259 Uiso 1 1 calc R U . . .
H24C H 0.4260 0.5708 0.1724 0.259 Uiso 1 1 calc R U . . .
C25 C 0.4484(4) 0.4642(8) 0.2784(3) 0.0879(19) Uani 1 1 d . . . . .
H25 H 0.4411 0.5486 0.2863 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4944(4) 0.8947(5) 0.3472(3) 0.093(2) Uani 1 1 d . . . . .
H26A H 0.4944 0.9839 0.3420 0.139 Uiso 1 1 calc R U . . .
H26B H 0.4590 0.8570 0.3162 0.139 Uiso 1 1 calc R U . . .
H26C H 0.4759 0.8747 0.3848 0.139 Uiso 1 1 calc R U . . .
C27 C 0.6410(5) 0.9350(6) 0.3384(4) 0.120(3) Uani 1 1 d . . . . .
H27A H 0.6196 1.0184 0.3345 0.180 Uiso 1 1 calc R U . . .
H27B H 0.6799 0.9306 0.3726 0.180 Uiso 1 1 calc R U . . .
H27C H 0.6669 0.9139 0.3038 0.180 Uiso 1 1 calc R U . . .
C28 C 0.5886(3) 0.7263(4) 0.3513(2) 0.0623(12) Uani 1 1 d . . . . .
H28 H 0.6412 0.6973 0.3495 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6678(6) 0.8705(9) 0.6805(4) 0.128(3) Uani 1 1 d . . . . .
H29A H 0.6426 0.8545 0.6413 0.191 Uiso 1 1 calc R U . . .
H29B H 0.6268 0.8824 0.7069 0.191 Uiso 1 1 calc R U . . .
H29C H 0.7007 0.9444 0.6801 0.191 Uiso 1 1 calc R U . . .
C30 C 0.7184(6) 0.6648(9) 0.6583(4) 0.130(3) Uani 1 1 d . . . . .
H30A H 0.6842 0.6853 0.6230 0.194 Uiso 1 1 calc R U . . .
H30B H 0.7728 0.6514 0.6486 0.194 Uiso 1 1 calc R U . . .
H30C H 0.6988 0.5900 0.6755 0.194 Uiso 1 1 calc R U . . .
C31 C 0.7600(6) 0.7603(12) 0.7518(4) 0.135(3) Uani 1 1 d . . . . .
H31 H 0.7902 0.6878 0.7598 0.162 Uiso 1 1 calc R U . . .
C32 C -0.0128(9) 0.4938(16) 0.4201(6) 0.229(8) Uani 1 1 d . . . . .
H32A H -0.0654 0.4652 0.4285 0.343 Uiso 1 1 calc R U . . .
H32B H 0.0274 0.4643 0.4502 0.343 Uiso 1 1 calc R U . . .
H32C H -0.0122 0.5836 0.4193 0.343 Uiso 1 1 calc R U . . .
C33 C -0.0503(11) 0.3597(16) 0.3305(8) 0.252(9) Uani 1 1 d . . . . .
H33A H -0.0980 0.3477 0.3505 0.378 Uiso 1 1 calc R U . . .
H33B H -0.0653 0.3935 0.2918 0.378 Uiso 1 1 calc R U . . .
H33C H -0.0234 0.2808 0.3269 0.378 Uiso 1 1 calc R U . . .
C34 C 0.0695(12) 0.469(2) 0.3415(7) 0.229(9) Uani 1 1 d . . . . .
H34 H 0.1067 0.5262 0.3591 0.275 Uiso 1 1 calc R U . . .
N1 N 0.5906(2) 0.5192(3) 0.11153(14) 0.0477(8) Uani 1 1 d . . . . .
H1 H 0.5991 0.5933 0.1255 0.057 Uiso 1 1 calc R U . . .
N2 N 0.4240(3) 0.4232(8) 0.2242(2) 0.107(2) Uani 1 1 d . . . . .
N3 N 0.5755(3) 0.8475(4) 0.3450(2) 0.0695(11) Uani 1 1 d . . . . .
N4 N 0.67038(19) 0.9926(3) 0.51902(16) 0.0445(8) Uani 1 1 d . . . . .
H4A H 0.6949 1.0626 0.5264 0.053 Uiso 1 1 calc R U . . .
N5 N 0.7176(4) 0.7662(7) 0.6999(2) 0.0991(17) Uani 1 1 d . . . . .
N6 N 0.0045(7) 0.4468(10) 0.3643(5) 0.149(4) Uani 1 1 d . . . . .
O1 O 0.7182(2) 0.2767(3) 0.33980(13) 0.0582(8) Uani 1 1 d . . . . .
O2 O 0.64766(19) 0.4520(3) 0.33234(12) 0.0517(7) Uani 1 1 d . . . . .
O3 O 0.54683(17) 0.2850(2) 0.42325(13) 0.0505(7) Uani 1 1 d . . . . .
O4 O 0.66387(17) 0.2155(2) 0.46719(13) 0.0483(7) Uani 1 1 d . . . . .
O5 O 0.63621(16) 0.5334(2) 0.45815(12) 0.0425(6) Uani 1 1 d . . . . .
O6 O 0.76468(17) 0.4745(2) 0.45265(13) 0.0460(6) Uani 1 1 d . . . . .
O7 O 0.84199(18) 0.2154(3) 0.43583(12) 0.0502(7) Uani 1 1 d . . . . .
O8 O 0.8435(2) 0.2207(3) 0.53333(14) 0.0689(10) Uani 1 1 d . . . . .
O9 O 0.4559(2) 0.5109(4) 0.43845(16) 0.0669(9) Uani 1 1 d G . . . .
H9A H 0.4174 0.5607 0.4272 0.100 Uiso 1 1 d DG U . . .
H9B H 0.4367 0.4646 0.4641 0.100 Uiso 1 1 d DG U . . .
O10 O 0.5361(2) 0.6499(3) 0.35919(15) 0.0632(8) Uani 1 1 d . . . . .
O11 O 0.4791(2) 0.3995(4) 0.31771(15) 0.0749(10) Uani 1 1 d . . . . .
O12 O 0.0836(8) 0.413(2) 0.2949(5) 0.393(14) Uani 1 1 d . . . . .
O13 O 0.7639(6) 0.8370(9) 0.7894(3) 0.190(4) Uani 1 1 d . . . . .
O14 O 0.6780(4) 0.3401(7) 0.5938(2) 0.158(3) Uani 1 1 d . . . . .
H14A H 0.6882 0.3081 0.6280 0.237 Uiso 1 1 d R U . . .
H14B H 0.6836 0.2799 0.5701 0.237 Uiso 1 1 d R U . . .
Zn1 Zn 0.74094(3) 0.30766(4) 0.42443(2) 0.03531(15) Uani 1 1 d . . . . .
Zn2 Zn 0.55359(3) 0.46523(4) 0.38998(2) 0.04119(17) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 C1 O1 123.1(4) . . ?
O2 C1 C2 120.3(3) . . ?
O1 C1 C2 116.7(4) . . ?
C3 C2 C7 119.2(4) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 119.9(4) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 N1 118.6(3) . . ?
C5 C6 N1 122.4(3) . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 N1 120.0(3) . . ?
C9 C8 C10 117.5(3) . 3_665 ?
N1 C8 C10 122.4(3) . 3_665 ?
C8 C9 C10 123.2(3) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C8 119.3(3) . 3_665 ?
C9 C10 C11 117.7(3) . 4_565 ?
C8 C10 C11 122.9(3) 3_665 4_565 ?
O8 C11 O7 124.3(4) . . ?
O8 C11 C10 120.4(3) . 4_666 ?
O7 C11 C10 115.3(3) . 4_666 ?
O3 C12 O4 124.3(3) . . ?
O3 C12 C22 118.4(3) . 1_545 ?
O4 C12 C22 117.3(3) . 1_545 ?
O5 C13 O6 125.5(3) . . ?
O5 C13 C14 118.8(3) . . ?
O6 C13 C14 115.7(3) . . ?
C15 C14 C19 120.9(3) . . ?
C15 C14 C13 118.7(3) . . ?
C19 C14 C13 120.3(3) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 N4 118.1(3) . . ?
C17 C16 C15 118.5(3) . . ?
N4 C16 C15 123.4(3) . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C14 C19 H19 120.6 . . ?
C22 C20 C21 124.1(3) 3_676 . ?
C22 C20 H20 118.0 3_676 . ?
C21 C20 H20 118.0 . . ?
C20 C21 N4 120.8(3) . . ?
C20 C21 C22 117.4(3) . . ?
N4 C21 C22 121.8(3) . . ?
C20 C22 C21 118.5(3) 3_676 . ?
C20 C22 C12 117.6(3) 3_676 1_565 ?
C21 C22 C12 123.8(3) . 1_565 ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 N2 124.4(8) . . ?
O11 C25 H25 117.8 . . ?
N2 C25 H25 117.8 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 N3 124.1(5) . . ?
O10 C28 H28 118.0 . . ?
N3 C28 H28 118.0 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 N5 127.0(12) . . ?
O13 C31 H31 116.5 . . ?
N5 C31 H31 116.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O12 C34 N6 120(2) . . ?
O12 C34 H34 120.2 . . ?
N6 C34 H34 120.2 . . ?
C8 N1 C6 125.0(3) . . ?
C8 N1 H1 117.5 . . ?
C6 N1 H1 117.5 . . ?
C25 N2 C24 121.5(9) . . ?
C25 N2 C23 120.2(7) . . ?
C24 N2 C23 118.2(7) . . ?
C28 N3 C26 119.0(5) . . ?
C28 N3 C27 121.8(5) . . ?
C26 N3 C27 119.2(5) . . ?
C16 N4 C21 126.1(3) . . ?
C16 N4 H4A 117.0 . . ?
C21 N4 H4A 117.0 . . ?
C31 N5 C30 121.0(9) . . ?
C31 N5 C29 123.8(9) . . ?
C30 N5 C29 115.2(7) . . ?
C34 N6 C32 123.7(16) . . ?
C34 N6 C33 114.5(15) . . ?
C32 N6 C33 121.6(13) . . ?
C1 O1 Zn1 117.2(3) . . ?
C1 O2 Zn2 130.3(3) . . ?
C12 O3 Zn2 140.6(2) . . ?
C12 O4 Zn1 127.5(2) . . ?
C13 O5 Zn2 136.7(2) . . ?
C13 O6 Zn1 123.5(2) . . ?
C11 O7 Zn1 119.3(3) . . ?
Zn2 O9 H9A 125.5 . . ?
Zn2 O9 H9B 125.7 . . ?
H9A O9 H9B 104.5 . . ?
C28 O10 Zn2 126.9(3) . . ?
C25 O11 Zn2 124.6(5) . . ?
H14A O14 H14B 104.5 . . ?
O6 Zn1 O7 106.34(12) . . ?
O6 Zn1 O4 115.16(13) . . ?
O7 Zn1 O4 106.09(12) . . ?
O6 Zn1 O1 119.95(13) . . ?
O7 Zn1 O1 97.19(13) . . ?
O4 Zn1 O1 109.52(14) . . ?
O11 Zn2 O3 85.68(13) . . ?
O11 Zn2 O5 175.27(14) . . ?
O3 Zn2 O5 96.23(11) . . ?
O11 Zn2 O10 90.17(15) . . ?
O3 Zn2 O10 168.66(13) . . ?
O5 Zn2 O10 88.74(12) . . ?
O11 Zn2 O9 93.68(16) . . ?
O3 Zn2 O9 87.27(13) . . ?
O5 Zn2 O9 90.74(14) . . ?
O10 Zn2 O9 82.46(14) . . ?
O11 Zn2 O2 84.60(14) . . ?
O3 Zn2 O2 103.34(12) . . ?
O5 Zn2 O2 90.74(11) . . ?
O10 Zn2 O2 86.74(12) . . ?
O9 Zn2 O2 169.05(12) . . ?
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 O2 1.249(5) . ?
C1 O1 1.260(5) . ?
C1 C2 1.489(5) . ?
C2 C3 1.397(6) . ?
C2 C7 1.399(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(5) . ?
C6 N1 1.410(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(5) . ?
C8 N1 1.407(5) . ?
C8 C10 1.408(5) 3_665 ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 C8 1.408(5) 3_665 ?
C10 C11 1.508(5) 4_565 ?
C11 O8 1.222(5) . ?
C11 O7 1.282(5) . ?
C11 C10 1.508(5) 4_666 ?
C12 O3 1.245(4) . ?
C12 O4 1.265(4) . ?
C12 C22 1.496(5) 1_545 ?
C13 O5 1.251(4) . ?
C13 O6 1.263(4) . ?
C13 C14 1.496(5) . ?
C14 C15 1.385(5) . ?
C14 C19 1.394(5) . ?
C15 C16 1.400(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(5) . ?
C16 N4 1.392(4) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C22 1.385(5) 3_676 ?
C20 C21 1.388(5) . ?
C20 H20 0.9300 . ?
C21 N4 1.395(5) . ?
C21 C22 1.417(5) . ?
C22 C20 1.385(5) 3_676 ?
C22 C12 1.496(5) 1_565 ?
C23 N2 1.452(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N2 1.430(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O11 1.202(7) . ?
C25 N2 1.330(8) . ?
C25 H25 0.9300 . ?
C26 N3 1.441(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N3 1.452(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O10 1.220(6) . ?
C28 N3 1.318(6) . ?
C28 H28 0.9300 . ?
C29 N5 1.430(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N5 1.440(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O13 1.181(12) . ?
C31 N5 1.312(10) . ?
C31 H31 0.9300 . ?
C32 N6 1.420(15) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N6 1.463(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O12 1.26(2) . ?
C34 N6 1.263(18) . ?
C34 H34 0.9300 . ?
N1 H1 0.8600 . ?
N4 H4A 0.8600 . ?
O1 Zn1 1.951(3) . ?
O2 Zn2 2.138(3) . ?
O3 Zn2 2.076(3) . ?
O4 Zn1 1.947(3) . ?
O5 Zn2 2.094(3) . ?
O6 Zn1 1.921(2) . ?
O7 Zn1 1.938(3) . ?
O9 Zn2 2.104(3) . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?
O10 Zn2 2.104(3) . ?
O11 Zn2 2.077(3) . ?
O14 H14A 0.8502 . ?
O14 H14B 0.8500 . ?
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
O2 C1 C2 C3 -168.8(4) . . . . ?
O1 C1 C2 C3 11.7(6) . . . . ?
O2 C1 C2 C7 9.9(6) . . . . ?
O1 C1 C2 C7 -169.6(4) . . . . ?
C7 C2 C3 C4 -1.8(7) . . . . ?
C1 C2 C3 C4 176.9(4) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C4 C5 C6 C7 -2.8(7) . . . . ?
C4 C5 C6 N1 175.8(4) . . . . ?
C5 C6 C7 C2 1.3(6) . . . . ?
N1 C6 C7 C2 -177.3(4) . . . . ?
C3 C2 C7 C6 0.9(6) . . . . ?
C1 C2 C7 C6 -177.8(4) . . . . ?
N1 C8 C9 C10 175.1(4) . . . . ?
C10 C8 C9 C10 -1.0(6) 3_665 . . . ?
C8 C9 C10 C8 1.0(6) . . . 3_665 ?
C8 C9 C10 C11 -174.9(4) . . . 4_565 ?
O5 C13 C14 C15 -19.7(5) . . . . ?
O6 C13 C14 C15 160.4(3) . . . . ?
O5 C13 C14 C19 163.3(4) . . . . ?
O6 C13 C14 C19 -16.6(5) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
C13 C14 C15 C16 -177.4(3) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C14 C15 C16 N4 178.7(4) . . . . ?
N4 C16 C17 C18 -178.8(4) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C17 C18 C19 C14 -0.7(6) . . . . ?
C15 C14 C19 C18 0.6(6) . . . . ?
C13 C14 C19 C18 177.6(4) . . . . ?
C22 C20 C21 N4 178.5(4) 3_676 . . . ?
C22 C20 C21 C22 1.3(6) 3_676 . . . ?
C20 C21 C22 C20 -1.2(6) . . . 3_676 ?
N4 C21 C22 C20 -178.4(3) . . . 3_676 ?
C20 C21 C22 C12 -178.5(3) . . . 1_565 ?
N4 C21 C22 C12 4.4(6) . . . 1_565 ?
C9 C8 N1 C6 44.4(6) . . . . ?
C10 C8 N1 C6 -139.7(4) 3_665 . . . ?
C7 C6 N1 C8 -156.5(4) . . . . ?
C5 C6 N1 C8 24.9(6) . . . . ?
O11 C25 N2 C24 -179.7(7) . . . . ?
O11 C25 N2 C23 -4.5(10) . . . . ?
O10 C28 N3 C26 -0.4(8) . . . . ?
O10 C28 N3 C27 177.1(6) . . . . ?
C17 C16 N4 C21 -166.5(4) . . . . ?
C15 C16 N4 C21 15.2(6) . . . . ?
C20 C21 N4 C16 36.4(6) . . . . ?
C22 C21 N4 C16 -146.6(4) . . . . ?
O13 C31 N5 C30 -179.8(10) . . . . ?
O13 C31 N5 C29 0.0(16) . . . . ?
O12 C34 N6 C32 172.5(15) . . . . ?
O12 C34 N6 C33 -3(2) . . . . ?
O2 C1 O1 Zn1 -4.5(6) . . . . ?
C2 C1 O1 Zn1 174.9(3) . . . . ?
O1 C1 O2 Zn2 -66.6(6) . . . . ?
C2 C1 O2 Zn2 114.0(4) . . . . ?
O4 C12 O3 Zn2 -18.2(7) . . . . ?
C22 C12 O3 Zn2 162.8(3) 1_545 . . . ?
O3 C12 O4 Zn1 -20.2(5) . . . . ?
C22 C12 O4 Zn1 158.9(3) 1_545 . . . ?
O6 C13 O5 Zn2 -43.4(6) . . . . ?
C14 C13 O5 Zn2 136.7(3) . . . . ?
O5 C13 O6 Zn1 -7.6(5) . . . . ?
C14 C13 O6 Zn1 172.3(2) . . . . ?
O8 C11 O7 Zn1 -10.0(6) . . . . ?
C10 C11 O7 Zn1 167.8(2) 4_666 . . . ?
N3 C28 O10 Zn2 -163.9(4) . . . . ?
N2 C25 O11 Zn2 156.7(5) . . . . ?
