#------------------------------------------------------------------------------
#$Date: 2020-09-02 04:19:40 +0300 (Wed, 02 Sep 2020) $
#$Revision: 255791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241162.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_7241162
loop_
_publ_author_name
'Lin, Yuhan'
'Yu, Liang'
'Wang, Hao'
'Li, Jing'
_publ_section_title
;
 Enhanced Fluorescence by Increasing Dimensionality: A Novel
 Three-Dimensional Luminescent Metal-Organic Framework with Rigidified
 Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01092H
_journal_year                    2020
_chemical_formula_sum            'C36 H34 N2 O13 Zn3'
_chemical_formula_weight         898.76
_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_update_record
;
2020-02-17 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                81.7630(10)
_cell_angle_beta                 69.7180(10)
_cell_angle_gamma                73.4520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8105(2)
_cell_length_b                   11.8159(2)
_cell_length_c                   14.7854(3)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      72.3886
_cell_measurement_theta_min      3.9075
_cell_volume                     1852.96(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  mulilayer
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7200
_diffrn_reflns_theta_full        72.46
_diffrn_reflns_theta_max         72.46
_diffrn_reflns_theta_min         3.91
_diffrn_source                   'Ius 3.0'
_diffrn_source_type              microfocus
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0347
_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)+(0.0636P)²+1.8915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                6802
_reflns_number_total             7200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01092h2.cif
_cod_data_source_block           YL2_58_1C
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7241162
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.21837(4) 1.06192(4) 1.01680(3) 0.02430(11) Uani d . . . 1.0 . .
N N1 0.6242(4) -0.3885(3) 1.0118(3) 0.0577(10) Uani d . . . 1.0 . .
O O1 0.3802(2) 0.98843(18) 1.03348(15) 0.0205(4) Uani d . . . 1.0 . .
H H1A 0.379877 0.918556 1.048583 0.031 Uiso d U . R 1.0 . .
C C1 -0.0196(2) 0.8169(4) 0.8269(3) 0.0364(8) Uani d U . D 1.0 . .
Zn Zn3 0.51361(4) -0.03528(4) 0.89752(3) 0.02149(11) Uani d . . . 1.0 . .
O O3 0.0539(5) 0.8492(10) 0.8568(6) 0.051(2) Uani d U P D 0.68(2) A 1
O O3A 0.0414(12) 0.7968(18) 0.8854(9) 0.047(3) Uani d U P D 0.32(2) A 2
C C3 0.1689(3) 0.7064(3) 0.7055(2) 0.0297(7) Uani d . . . 1.0 . .
H H3 0.215959 0.72171 0.740906 0.036 Uiso calc U . R 1.0 . .
Zn Zn2 0.09158(4) 0.87214(4) 0.97434(3) 0.02211(11) Uani d . . . 1.0 . .
O O2 0.10024(19) 1.04222(19) 0.95693(14) 0.0216(4) Uani d . . . 1.0 . .
H H2A 0.125745 1.062051 0.900283 0.032 Uiso d U . R 1.0 . .
C C2 0.0404(3) 0.7511(3) 0.7351(2) 0.0284(7) Uani d . . . 1.0 . .
C C4 0.2291(3) 0.6396(3) 0.6246(2) 0.0249(7) Uani d . . . 1.0 . .
H H4 0.316848 0.607107 0.606183 0.03 Uiso calc U . R 1.0 . .
O O4 -0.1372(2) 0.8477(2) 0.86091(16) 0.0263(5) Uani d . . D 1.0 . .
C C5 0.1616(3) 0.6199(3) 0.5700(2) 0.0202(6) Uani d . . . 1.0 . .
O O5 0.2590(2) 0.1945(2) 0.91550(16) 0.0301(5) Uani d . . . 1.0 . .
C C6 0.0331(3) 0.6699(3) 0.5979(2) 0.0229(6) Uani d . . . 1.0 . .
H H6 -0.013251 0.66023 0.559644 0.027 Uiso calc U . R 1.0 . .
O O6 0.4652(2) 0.1338(2) 0.84045(17) 0.0313(5) Uani d . . . 1.0 . .
C C7 -0.0282(3) 0.7335(3) 0.6809(2) 0.0264(7) Uani d . . . 1.0 . .
H H7 -0.116169 0.764604 0.700436 0.032 Uiso calc U . R 1.0 . .
O O7 0.1713(3) 0.8957(2) 0.1134(2) 0.0453(7) Uani d . . . 1.0 . .
O O8 0.0947(2) 0.7571(2) 0.08901(18) 0.0344(6) Uani d . . . 1.0 . .
C C8 0.2260(3) 0.5475(3) 0.4833(2) 0.0189(6) Uani d . . . 1.0 . .
O O9 0.7271(2) 0.2090(2) 0.10489(17) 0.0306(5) Uani d . . . 1.0 . .
C C9 0.2053(3) 0.6085(3) 0.3926(2) 0.0186(6) Uani d . . . 1.0 . .
C C11 0.2071(3) 0.7818(3) 0.2828(2) 0.0272(7) Uani d . . . 1.0 . .
H H11 0.224036 0.85726 0.264758 0.033 Uiso calc U . R 1.0 . .
O O11 0.6747(2) -0.0763(2) 0.77869(17) 0.0352(6) Uani d . . . 1.0 . .
H H11B 0.692332 -0.042672 0.721689 0.053 Uiso d U . R 1.0 . .
H H11A 0.736931 -0.094072 0.792989 0.053 Uiso d U . R 1.0 . .
C C10 0.2234(3) 0.7224(3) 0.3666(2) 0.0250(6) Uani d . . . 1.0 . .
H H10 0.247398 0.759512 0.407482 0.03 Uiso calc U . R 1.0 . .
O O10 0.6249(2) 0.0665(2) 0.14897(19) 0.0311(5) Uani d . . . 1.0 . .
C C12 0.1658(3) 0.7311(3) 0.2247(2) 0.0229(6) Uani d . . . 1.0 . .
O O12 0.5473(3) -0.2154(2) 0.9453(2) 0.0371(6) Uani d . . . 1.0 . .
C C13 0.1451(3) 0.6192(3) 0.2503(2) 0.0257(7) Uani d . . . 1.0 . .
H H13 0.116105 0.584495 0.211272 0.031 Uiso calc U . R 1.0 . .
C C14 0.1664(3) 0.5577(3) 0.3326(2) 0.0237(6) Uani d . . . 1.0 . .
H H14 0.154428 0.480208 0.348358 0.028 Uiso calc U . R 1.0 . .
C C15 0.1434(3) 0.7995(3) 0.1359(2) 0.0288(7) Uani d . . . 1.0 . .
C C16 0.2999(3) 0.4378(3) 0.4866(2) 0.0192(6) Uani d . . . 1.0 . .
C C19 0.2211(3) 0.3079(3) 0.7450(2) 0.0284(7) Uani d . . . 1.0 . .
H H19 0.14919 0.302807 0.798668 0.034 Uiso calc U . R 1.0 . .
C C18 0.2077(3) 0.3658(3) 0.6592(2) 0.0266(7) Uani d . . . 1.0 . .
H H18 0.126505 0.399714 0.654794 0.032 Uiso calc U . R 1.0 . .
C C17 0.3119(3) 0.3748(3) 0.5794(2) 0.0209(6) Uani d . . . 1.0 . .
C C20 0.3396(3) 0.2574(3) 0.7526(2) 0.0232(6) Uani d . . . 1.0 . .
C C21 0.4442(3) 0.2636(3) 0.6722(2) 0.0262(7) Uani d . . . 1.0 . .
H H21 0.525463 0.22747 0.675891 0.031 Uiso calc U . R 1.0 . .
C C22 0.4302(3) 0.3218(3) 0.5875(2) 0.0259(7) Uani d . . . 1.0 . .
H H22 0.502265 0.325972 0.533708 0.031 Uiso calc U . R 1.0 . .
C C23 0.3565(3) 0.1898(3) 0.8436(2) 0.0243(6) Uani d . . . 1.0 . .
C C24 0.3810(3) 0.3714(3) 0.3989(2) 0.0188(6) Uani d . . . 1.0 . .
C C25 0.3828(3) 0.2539(3) 0.3937(2) 0.0252(6) Uani d . . . 1.0 . .
H H25 0.328204 0.217797 0.445317 0.03 Uiso calc U . R 1.0 . .
C C26 0.4617(3) 0.1891(3) 0.3157(2) 0.0255(6) Uani d . . . 1.0 . .
H H26 0.459607 0.109868 0.313156 0.031 Uiso calc U . R 1.0 . .
C C27 0.5451(3) 0.2394(3) 0.2401(2) 0.0227(6) Uani d . . . 1.0 . .
C C28 0.5451(3) 0.3561(3) 0.2447(2) 0.0232(6) Uani d . . . 1.0 . .
H H28 0.601651 0.391122 0.19387 0.028 Uiso calc U . R 1.0 . .
C C29 0.4633(3) 0.4223(3) 0.3229(2) 0.0219(6) Uani d . . . 1.0 . .
H H29 0.463455 0.502316 0.32461 0.026 Uiso calc U . R 1.0 . .
C C30 0.6385(3) 0.1665(3) 0.1574(2) 0.0236(6) Uani d . . . 1.0 . .
C C31 0.6351(4) -0.2950(4) 0.9503(3) 0.0452(10) Uani d . . . 1.0 . .
H H31 0.715863 -0.291079 0.908467 0.054 Uiso calc U . R 1.0 . .
C C32 0.4978(6) -0.3921(5) 1.0797(5) 0.0732(17) Uani d . . . 1.0 . .
H H32A 0.483696 -0.469842 1.079267 0.11 Uiso calc U . R 1.0 . .
H H32B 0.434399 -0.330785 1.059302 0.11 Uiso calc U . R 1.0 . .
H H32C 0.492097 -0.378054 1.145006 0.11 Uiso calc U . R 1.0 . .
C C33 0.7376(6) -0.4769(5) 1.0235(6) 0.085(2) Uani d . . . 1.0 . .
H H33A 0.730111 -0.556825 1.021107 0.128 Uiso calc U . R 1.0 . .
H H33B 0.745586 -0.46823 1.085795 0.128 Uiso calc U . R 1.0 . .
H H33C 0.811675 -0.463701 0.971266 0.128 Uiso calc U . R 1.0 . .
C C1_1 0.7059(9) 0.0267(8) 0.5182(6) 0.0516(18) Uani d U P D 0.544(7) B 1
H H1_1 0.621586 0.067226 0.52499 0.062 Uiso calc U P R 0.544(7) B 1
O O1_1 0.7497(10) 0.0113(13) 0.5917(8) 0.060(3) Uani d U P D 0.544(7) B 1
N N1_1 0.7841(12) -0.016(2) 0.4351(8) 0.045(2) Uani d U P D 0.544(7) B 1
C C2_1 0.7502(12) -0.0094(11) 0.3494(8) 0.074(3) Uani d U P D 0.544(7) B 1
H H2A_1 0.796153 0.039835 0.299121 0.112 Uiso calc U P R 0.544(7) B 1
H H2B_1 0.660385 0.025793 0.364232 0.112 Uiso calc U P R 0.544(7) B 1
H H2C_1 0.771169 -0.088902 0.326416 0.112 Uiso calc U P R 0.544(7) B 1
C C3_1 0.9116(10) -0.0722(13) 0.4231(10) 0.088(3) Uani d U P D 0.544(7) B 1
H H3A_1 0.963157 -0.051646 0.358286 0.132 Uiso calc U P R 0.544(7) B 1
H H3B_1 0.9234 -0.158095 0.431172 0.132 Uiso calc U P R 0.544(7) B 1
H H3C_1 0.936267 -0.04527 0.47147 0.132 Uiso calc U P R 0.544(7) B 1
C C1A_1 0.8060(10) -0.0229(9) 0.5238(7) 0.052(2) Uani d U P D 0.456(7) B 2
H H1A_1 0.882969 -0.062449 0.534275 0.062 Uiso calc U P R 0.456(7) B 2
O O1A_1 0.7062(10) 0.0302(13) 0.5954(8) 0.044(2) Uani d U P D 0.456(7) B 2
N N1A_1 0.7921(14) -0.017(3) 0.4386(10) 0.046(2) Uani d U P D 0.456(7) B 2
C C2A_1 0.8935(14) -0.0687(14) 0.3572(11) 0.088(4) Uani d U P D 0.456(7) B 2
H H2AA_1 0.879896 -0.028863 0.297587 0.131 Uiso calc U P R 0.456(7) B 2
H H2AB_1 0.898424 -0.152909 0.357523 0.131 Uiso calc U P R 0.456(7) B 2
H H2AC_1 0.971682 -0.059378 0.360778 0.131 Uiso calc U P R 0.456(7) B 2
C C3A_1 0.6739(12) 0.0325(13) 0.4255(10) 0.074(3) Uani d U P D 0.456(7) B 2
H H3AA_1 0.65602 -0.02246 0.391635 0.111 Uiso calc U P R 0.456(7) B 2
H H3AB_1 0.674861 0.107325 0.387218 0.111 Uiso calc U P R 0.456(7) B 2
H H3AC_1 0.609178 0.046888 0.488592 0.111 Uiso calc U P R 0.456(7) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O2 . . 143.12(9) ?
O1 Zn1 O4 . 2_577 98.26(9) ?
O2 Zn1 O4 . 2_577 114.42(9) ?
O1 Zn1 O5 . 1_565 101.40(9) ?
O2 Zn1 O5 . 1_565 89.07(10) ?
O4 Zn1 O5 2_577 1_565 101.17(10) ?
O1 Zn1 O7 . 1_556 80.98(10) ?
O2 Zn1 O7 . 1_556 84.18(10) ?
O4 Zn1 O7 2_577 1_556 86.71(10) ?
O5 Zn1 O7 1_565 1_556 171.26(11) ?
C31 N1 C32 . . 118.3(4) ?
C31 N1 C33 . . 120.4(5) ?
C32 N1 C33 . . 120.5(4) ?
Zn1 O1 Zn3 . 1_565 108.16(9) ?
Zn1 O1 Zn3 . 2_667 134.20(11) ?
Zn3 O1 Zn3 1_565 2_667 97.93(9) ?
Zn1 O1 H1A . . 104.7 ?
Zn3 O1 H1A 1_565 . 98.1 ?
Zn3 O1 H1A 2_667 . 108.2 ?
O3A C1 O4 . . 117.9(7) ?
O3 C1 O4 . . 125.0(4) ?
O3A C1 C2 . . 117.0(6) ?
O3 C1 C2 . . 115.5(3) ?
O4 C1 C2 . . 118.8(2) ?
O6 Zn3 O1 . 1_545 97.71(9) ?
O6 Zn3 O11 . . 90.87(10) ?
O1 Zn3 O11 1_545 . 167.12(9) ?
O6 Zn3 O1 . 2_667 92.57(9) ?
O1 Zn3 O1 1_545 2_667 82.07(9) ?
O11 Zn3 O1 . 2_667 88.00(9) ?
O6 Zn3 O12 . . 171.43(11) ?
O1 Zn3 O12 1_545 . 83.57(9) ?
O11 Zn3 O12 . . 89.37(11) ?
O1 Zn3 O12 2_667 . 96.00(9) ?
O6 Zn3 O10 . 2_656 85.12(10) ?
O1 Zn3 O10 1_545 2_656 87.01(9) ?
O11 Zn3 O10 . 2_656 103.33(10) ?
O1 Zn3 O10 2_667 2_656 168.44(9) ?
O12 Zn3 O10 . 2_656 86.49(10) ?
O6 Zn3 Zn3 . 2_657 96.80(8) ?
O1 Zn3 Zn3 1_545 2_657 41.17(6) ?
O11 Zn3 Zn3 . 2_657 128.41(7) ?
O1 Zn3 Zn3 2_667 2_657 40.90(6) ?
O12 Zn3 Zn3 . 2_657 89.74(8) ?
O10 Zn3 Zn3 2_656 2_657 128.08(7) ?
C1 O3 Zn2 . . 144.9(6) ?
C1 O3A Zn2 . . 144.4(13) ?
C4 C3 C2 . . 120.5(3) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
O3 Zn2 O2 . . 103.1(4) ?
O3A Zn2 O2 . . 123.1(6) ?
O3 Zn2 O8 . 1_556 127.0(4) ?
O2 Zn2 O8 . 1_556 129.45(10) ?
O3 Zn2 O9 . 2_666 83.45(17) ?
O2 Zn2 O9 . 2_666 100.25(9) ?
O8 Zn2 O9 1_556 2_666 92.80(10) ?
O3 Zn2 O2 . 2_577 90.92(17) ?
O2 Zn2 O2 . 2_577 79.77(9) ?
O8 Zn2 O2 1_556 2_577 91.58(9) ?
O9 Zn2 O2 2_666 2_577 174.23(9) ?
Zn1 O2 Zn2 . . 109.72(9) ?
Zn1 O2 Zn2 . 2_577 115.48(10) ?
Zn2 O2 Zn2 . 2_577 100.23(9) ?
Zn1 O2 H2A . . 106.9 ?
Zn2 O2 H2A . . 111.2 ?
Zn2 O2 H2A 2_577 . 113.2 ?
C3 C2 C7 . . 119.9(3) ?
C3 C2 C1 . . 117.6(3) ?
C7 C2 C1 . . 122.5(3) ?
C3 C4 C5 . . 120.3(3) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C1 O4 Zn1 . 2_577 119.0(2) ?
C6 C5 C4 . . 118.6(3) ?
C6 C5 C8 . . 120.9(3) ?
C4 C5 C8 . . 120.5(3) ?
C23 O5 Zn1 . 1_545 127.3(2) ?
C7 C6 C5 . . 121.1(3) ?
C7 C6 H6 . . 119.4 ?
C5 C6 H6 . . 119.4 ?
C23 O6 Zn3 . . 125.0(2) ?
C6 C7 C2 . . 119.4(3) ?
C6 C7 H7 . . 120.3 ?
C2 C7 H7 . . 120.3 ?
C15 O7 Zn1 . 1_554 158.5(3) ?
C15 O8 Zn2 . 1_554 104.3(2) ?
C16 C8 C5 . . 122.4(3) ?
C16 C8 C9 . . 123.2(3) ?
C5 C8 C9 . . 114.4(2) ?
C30 O9 Zn2 . 2_666 131.2(2) ?
C14 C9 C10 . . 118.1(3) ?
C14 C9 C8 . . 122.7(3) ?
C10 C9 C8 . . 119.2(3) ?
C10 C11 C12 . . 120.0(3) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
Zn3 O11 H11B . . 129.7 ?
Zn3 O11 H11A . . 112.8 ?
H11B O11 H11A . . 107.0 ?
C11 C10 C9 . . 121.3(3) ?
C11 C10 H10 . . 119.4 ?
C9 C10 H10 . . 119.4 ?
C30 O10 Zn3 . 2_656 126.3(2) ?
C13 C12 C11 . . 119.4(3) ?
C13 C12 C15 . . 121.4(3) ?
C11 C12 C15 . . 119.1(3) ?
C31 O12 Zn3 . . 137.7(3) ?
C12 C13 C14 . . 120.4(3) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C13 C14 C9 . . 120.7(3) ?
C13 C14 H14 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
O7 C15 O8 . . 123.4(3) ?
O7 C15 C12 . . 118.3(3) ?
O8 C15 C12 . . 118.3(3) ?
C8 C16 C24 . . 123.3(3) ?
C8 C16 C17 . . 122.3(3) ?
C24 C16 C17 . . 114.4(2) ?
C18 C19 C20 . . 120.2(3) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C19 C18 C17 . . 121.0(3) ?
C19 C18 H18 . . 119.5 ?
C17 C18 H18 . . 119.5 ?
C18 C17 C22 . . 118.1(3) ?
C18 C17 C16 . . 122.0(3) ?
C22 C17 C16 . . 119.9(3) ?
C19 C20 C21 . . 119.0(3) ?
C19 C20 C23 . . 121.1(3) ?
C21 C20 C23 . . 119.7(3) ?
C22 C21 C20 . . 120.4(3) ?
C22 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C21 C22 C17 . . 121.2(3) ?
C21 C22 H22 . . 119.4 ?
C17 C22 H22 . . 119.4 ?
O6 C23 O5 . . 126.3(3) ?
O6 C23 C20 . . 117.2(3) ?
O5 C23 C20 . . 116.5(3) ?
C25 C24 C29 . . 118.3(3) ?
C25 C24 C16 . . 120.6(3) ?
C29 C24 C16 . . 120.9(3) ?
C26 C25 C24 . . 121.6(3) ?
C26 C25 H25 . . 119.2 ?
C24 C25 H25 . . 119.2 ?
C25 C26 C27 . . 120.2(3) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C28 C27 C26 . . 118.8(3) ?
C28 C27 C30 . . 120.4(3) ?
C26 C27 C30 . . 120.7(3) ?
C27 C28 C29 . . 120.8(3) ?
C27 C28 H28 . . 119.6 ?
C29 C28 H28 . . 119.6 ?
C28 C29 C24 . . 120.2(3) ?
C28 C29 H29 . . 119.9 ?
C24 C29 H29 . . 119.9 ?
O9 C30 O10 . . 125.4(3) ?
O9 C30 C27 . . 116.3(3) ?
O10 C30 C27 . . 118.2(3) ?
O12 C31 N1 . . 122.9(4) ?
O12 C31 H31 . . 118.5 ?
N1 C31 H31 . . 118.5 ?
N1 C32 H32A . . 109.5 ?
N1 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
N1 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
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_1 C1_1 O1_1 . . 117.4(10) ?
N1_1 C1_1 H1_1 . . 121.3 ?
O1_1 C1_1 H1_1 . . 121.3 ?
C1_1 N1_1 C3_1 . . 121.6(10) ?
C1_1 N1_1 C2_1 . . 124.1(11) ?
C3_1 N1_1 C2_1 . . 114.3(10) ?
N1_1 C2_1 H2A_1 . . 109.5 ?
N1_1 C2_1 H2B_1 . . 109.5 ?
H2A_1 C2_1 H2B_1 . . 109.5 ?
N1_1 C2_1 H2C_1 . . 109.5 ?
H2A_1 C2_1 H2C_1 . . 109.5 ?
H2B_1 C2_1 H2C_1 . . 109.5 ?
N1_1 C3_1 H3A_1 . . 109.5 ?
N1_1 C3_1 H3B_1 . . 109.5 ?
H3A_1 C3_1 H3B_1 . . 109.5 ?
N1_1 C3_1 H3C_1 . . 109.5 ?
H3A_1 C3_1 H3C_1 . . 109.5 ?
H3B_1 C3_1 H3C_1 . . 109.5 ?
N1A_1 C1A_1 O1A_1 . . 116.8(11) ?
N1A_1 C1A_1 H1A_1 . . 121.6 ?
O1A_1 C1A_1 H1A_1 . . 121.6 ?
C1A_1 N1A_1 C3A_1 . . 121.3(11) ?
C1A_1 N1A_1 C2A_1 . . 121.1(14) ?
C3A_1 N1A_1 C2A_1 . . 117.5(12) ?
N1A_1 C2A_1 H2AA_1 . . 109.5 ?
N1A_1 C2A_1 H2AB_1 . . 109.5 ?
H2AA_1 C2A_1 H2AB_1 . . 109.5 ?
N1A_1 C2A_1 H2AC_1 . . 109.5 ?
H2AA_1 C2A_1 H2AC_1 . . 109.5 ?
H2AB_1 C2A_1 H2AC_1 . . 109.5 ?
N1A_1 C3A_1 H3AA_1 . . 109.5 ?
N1A_1 C3A_1 H3AB_1 . . 109.5 ?
H3AA_1 C3A_1 H3AB_1 . . 109.5 ?
N1A_1 C3A_1 H3AC_1 . . 109.5 ?
H3AA_1 C3A_1 H3AC_1 . . 109.5 ?
H3AB_1 C3A_1 H3AC_1 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.946(2) ?
Zn1 O2 . 1.971(2) ?
Zn1 O4 2_577 2.024(2) ?
Zn1 O5 1_565 2.046(2) ?
Zn1 O7 1_556 2.339(3) ?
N1 C31 . 1.333(6) ?
N1 C32 . 1.491(7) ?
N1 C33 . 1.492(7) ?
O1 Zn3 1_565 2.078(2) ?
O1 Zn3 2_667 2.089(2) ?
O1 H1A . 0.8246 ?
C1 O3A . 1.264(3) ?
C1 O3 . 1.264(3) ?
C1 O4 . 1.264(3) ?
C1 C2 . 1.506(4) ?
Zn3 O6 . 2.057(2) ?
Zn3 O11 . 2.084(2) ?
Zn3 O12 . 2.114(2) ?
Zn3 O10 2_656 2.117(2) ?
Zn3 Zn3 2_657 3.1430(8) ?
O3 Zn2 . 2.008(6) ?
O3A Zn2 . 2.013(12) ?
C3 C4 . 1.386(4) ?
C3 C2 . 1.387(5) ?
C3 H3 . 0.95 ?
Zn2 O2 . 2.016(2) ?
Zn2 O8 1_556 2.019(2) ?
Zn2 O9 2_666 2.071(2) ?
Zn2 O2 2_577 2.141(2) ?
O2 H2A . 0.81 ?
C2 C7 . 1.391(5) ?
C4 C5 . 1.396(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.395(4) ?
C5 C8 . 1.491(4) ?
O5 C23 . 1.261(4) ?
C6 C7 . 1.390(4) ?
C6 H6 . 0.95 ?
O6 C23 . 1.254(4) ?
C7 H7 . 0.95 ?
O7 C15 . 1.241(5) ?
O8 C15 . 1.265(5) ?
C8 C16 . 1.346(4) ?
C8 C9 . 1.493(4) ?
O9 C30 . 1.255(4) ?
C9 C14 . 1.396(4) ?
C9 C10 . 1.401(4) ?
C11 C10 . 1.380(4) ?
C11 C12 . 1.393(5) ?
C11 H11 . 0.95 ?
O11 H11B . 0.8609 ?
O11 H11A . 0.797 ?
C10 H10 . 0.95 ?
O10 C30 . 1.266(4) ?
C12 C13 . 1.388(5) ?
C12 C15 . 1.505(4) ?
O12 C31 . 1.201(5) ?
C13 C14 . 1.389(4) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C16 C24 . 1.489(4) ?
C16 C17 . 1.495(4) ?
C19 C18 . 1.389(4) ?
C19 C20 . 1.394(5) ?
C19 H19 . 0.95 ?
C18 C17 . 1.396(4) ?
C18 H18 . 0.95 ?
C17 C22 . 1.399(4) ?
C20 C21 . 1.398(5) ?
C20 C23 . 1.508(4) ?
C21 C22 . 1.378(4) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C24 C25 . 1.396(4) ?
C24 C29 . 1.397(4) ?
C25 C26 . 1.373(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.398(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.391(5) ?
C27 C30 . 1.509(4) ?
C28 C29 . 1.391(4) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C31 H31 . 0.95 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C1_1 N1_1 . 1.322(11) ?
C1_1 O1_1 . 1.327(12) ?
C1_1 H1_1 . 0.95 ?
N1_1 C3_1 . 1.420(12) ?
N1_1 C2_1 . 1.440(11) ?
C2_1 H2A_1 . 0.98 ?
C2_1 H2B_1 . 0.98 ?
C2_1 H2C_1 . 0.98 ?
C3_1 H3A_1 . 0.98 ?
C3_1 H3B_1 . 0.98 ?
C3_1 H3C_1 . 0.98 ?
C1A_1 N1A_1 . 1.317(13) ?
C1A_1 O1A_1 . 1.344(12) ?
C1A_1 H1A_1 . 0.95 ?
N1A_1 C3A_1 . 1.421(13) ?
N1A_1 C2A_1 . 1.430(12) ?
C2A_1 H2AA_1 . 0.98 ?
C2A_1 H2AB_1 . 0.98 ?
C2A_1 H2AC_1 . 0.98 ?
C3A_1 H3AA_1 . 0.98 ?
C3A_1 H3AB_1 . 0.98 ?
C3A_1 H3AC_1 . 0.98 ?
