#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:38:37 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708617.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_7708617
loop_
_publ_author_name
'Liu, Jian-Jun'
'Fu, Jia-Jia'
'Liu, Teng'
'He, Chixian'
'Cheng, Feixiang'
_publ_section_title
;
 Photochromism and photoswitchable luminescence in a Zn7 cluster-based
 metal-organic framework with organic guest
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03213E
_journal_year                    2021
_chemical_formula_sum            'C72 H50 N2 O30 Zn7'
_chemical_formula_weight         1880.73
_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-2014/7
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                92.6710(10)
_cell_angle_beta                 107.6110(10)
_cell_angle_gamma                93.6710(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1185(10)
_cell_length_b                   13.4888(11)
_cell_length_c                   13.8929(12)
_cell_measurement_reflns_used    13159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.52
_cell_volume                     2154.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.941
_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  0.0163
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13153
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.633
_diffrn_reflns_theta_min         2.500
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9445
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0304
_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)+(0.0383P)²+1.9151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7955
_reflns_number_total             9445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03213e2.cif
_cod_data_source_block           compound1
_cod_database_code               7708617
_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.
;
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
Zn2 Zn 0.00771(2) -0.00329(2) 0.27746(2) 0.00738(7) Uani 1 1 d . . . . .
Zn1 Zn 0.0000 0.0000 0.5000 0.00889(9) Uani 1 2 d S . P . .
Zn3 Zn 0.15828(2) 0.18315(2) 0.42846(2) 0.00794(7) Uani 1 1 d . . . . .
Zn4 Zn 0.87961(2) 0.19542(2) 0.61903(2) 0.00794(7) Uani 1 1 d . . . . .
O1 O 0.01415(14) 0.09941(12) 0.39904(12) 0.0077(3) Uani 1 1 d D . . . .
H1A H -0.0424(17) 0.1355(18) 0.390(2) 0.012 Uiso 1 1 d D U . . .
O11 O 0.99362(14) 0.10369(12) 0.61122(12) 0.0083(3) Uani 1 1 d D . . . .
H11A H 1.0547(15) 0.1416(17) 0.620(2) 0.012 Uiso 1 1 d D U . . .
O4 O 0.29791(14) 0.12693(13) 0.51090(13) 0.0119(3) Uani 1 1 d . . . . .
O3 O 0.16028(15) 0.22759(13) 0.29609(12) 0.0124(4) Uani 1 1 d . . . . .
O5 O 0.19517(14) 0.01700(13) 0.57376(12) 0.0113(3) Uani 1 1 d . . . . .
O2 O 0.03089(15) 0.11079(12) 0.19281(12) 0.0120(3) Uani 1 1 d . . . . .
O12 O 0.86865(15) 0.32148(13) 0.55242(13) 0.0144(4) Uani 1 1 d . . . . .
O15 O 0.83348(15) 0.74252(13) 0.35891(13) 0.0142(4) Uani 1 1 d . . . . .
O10 O -0.05017(15) 0.25400(13) -0.23760(12) 0.0130(4) Uani 1 1 d . . . . .
O8 O 0.80752(14) 0.00079(13) 0.67686(14) 0.0148(4) Uani 1 1 d . . . . .
O14 O 0.84799(15) 0.68301(13) 0.50943(13) 0.0138(4) Uani 1 1 d . . . . .
O13 O 0.84686(15) 0.21985(13) 0.41569(14) 0.0160(4) Uani 1 1 d . . . . .
O6 O -0.17625(15) -0.00638(14) 0.22838(14) 0.0172(4) Uani 1 1 d . . . . .
O9 O 0.00305(16) 0.11122(13) -0.16575(13) 0.0160(4) Uani 1 1 d . . . . .
O7 O 0.72482(14) 0.13693(13) 0.61349(13) 0.0130(4) Uani 1 1 d . . . . .
N1 N 0.51935(19) 0.65763(17) 0.46852(18) 0.0192(5) Uani 1 1 d . . . . .
C17 C 0.8623(2) 0.30440(18) 0.45903(19) 0.0119(5) Uani 1 1 d . . . . .
C1 C 0.0940(2) 0.19140(18) 0.21088(17) 0.0098(5) Uani 1 1 d . . . . .
C24 C 0.8458(2) 0.67276(18) 0.41680(18) 0.0108(5) Uani 1 1 d . . . . .
C8 C -0.0065(2) 0.20326(18) -0.16286(18) 0.0115(5) Uani 1 1 d . . . . .
C22 C 0.8600(2) 0.57025(18) 0.37871(18) 0.0109(5) Uani 1 1 d . . . . .
C18 C 0.8709(2) 0.39383(18) 0.40040(18) 0.0107(5) Uani 1 1 d . . . . .
C23 C 0.8577(2) 0.48889(18) 0.43668(18) 0.0106(5) Uani 1 1 d . . . . .
H23 H 0.8469 0.4984 0.5013 0.013 Uiso 1 1 calc R U . . .
C4 C 0.0356(2) 0.25802(18) -0.06001(18) 0.0105(5) Uani 1 1 d . . . . .
C3 C 0.0522(2) 0.20357(18) 0.02488(18) 0.0102(5) Uani 1 1 d . . . . .
H3 H 0.0391 0.1330 0.0170 0.012 Uiso 1 1 calc R U . . .
C2 C 0.0880(2) 0.25183(18) 0.12182(18) 0.0107(5) Uani 1 1 d . . . . .
C19 C 0.8913(2) 0.38034(19) 0.30720(19) 0.0155(5) Uani 1 1 d . . . . .
H19 H 0.9015 0.3158 0.2826 0.019 Uiso 1 1 calc R U . . .
C7 C 0.1112(2) 0.35488(19) 0.13313(18) 0.0137(5) Uani 1 1 d . . . . .
H7 H 0.1378 0.3878 0.1989 0.016 Uiso 1 1 calc R U . . .
C9 C 0.2883(2) 0.05462(18) 0.56415(17) 0.0101(5) Uani 1 1 d . . . . .
C5 C 0.0556(2) 0.36171(18) -0.04813(18) 0.0132(5) Uani 1 1 d . . . . .
H5 H 0.0420 0.3995 -0.1060 0.016 Uiso 1 1 calc R U . . .
C10 C 0.4001(2) 0.01142(18) 0.61927(17) 0.0096(5) Uani 1 1 d . . . . .
C21 C 0.8789(2) 0.55603(19) 0.28498(19) 0.0158(5) Uani 1 1 d . . . . .
H21 H 0.8797 0.6109 0.2447 0.019 Uiso 1 1 calc R U . . .
C6 C 0.0956(2) 0.40967(19) 0.04858(19) 0.0172(5) Uani 1 1 d . . . . .
H6 H 0.1122 0.4799 0.0566 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5055(2) 0.05156(18) 0.61081(17) 0.0099(5) Uani 1 1 d . . . . .
H15 H 0.5071 0.1079 0.5725 0.012 Uiso 1 1 calc R U . . .
C16 C 0.7222(2) 0.05131(18) 0.64904(17) 0.0103(5) Uani 1 1 d . . . . .
C29 C 0.5138(2) 0.6073(2) 0.6597(2) 0.0185(6) Uani 1 1 d . . . . .
C20 C 0.8964(2) 0.4618(2) 0.2503(2) 0.0196(6) Uani 1 1 d . . . . .
H20 H 0.9120 0.4530 0.1876 0.024 Uiso 1 1 calc R U . . .
C26 C 0.6045(2) 0.6068(2) 0.5271(2) 0.0223(6) Uani 1 1 d . . . . .
H26 H 0.6660 0.5885 0.5026 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6083(2) 0.00945(18) 0.65830(18) 0.0101(5) Uani 1 1 d . . . . .
C31 C 0.5096(2) 0.5782(2) 0.7596(2) 0.0197(6) Uani 1 1 d . . . . .
C28 C 0.6032(2) 0.5816(2) 0.6208(2) 0.0230(6) Uani 1 1 d . . . . .
H28 H 0.6641 0.5459 0.6605 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3977(2) -0.07126(19) 0.67581(19) 0.0139(5) Uani 1 1 d . . . . .
H11 H 0.3260 -0.0995 0.6810 0.017 Uiso 1 1 calc R U . . .
C34 C 0.5017(2) 0.5163(2) 0.9502(2) 0.0209(6) Uani 1 1 d . . . . .
C13 C 0.6056(2) -0.07303(19) 0.71472(19) 0.0145(5) Uani 1 1 d . . . . .
H13 H 0.6753 -0.1026 0.7465 0.017 Uiso 1 1 calc R U . . .
C12 C 0.5011(2) -0.11193(19) 0.7245(2) 0.0159(5) Uani 1 1 d . . . . .
H12 H 0.5000 -0.1668 0.7647 0.019 Uiso 1 1 calc R U . . .
C30 C 0.4287(2) 0.6614(2) 0.5969(2) 0.0233(6) Uani 1 1 d . . . . .
H30 H 0.3671 0.6822 0.6201 0.028 Uiso 1 1 calc R U . . .
C25 C 0.4325(2) 0.6851(2) 0.5026(2) 0.0239(6) Uani 1 1 d . . . . .
H25 H 0.3733 0.7212 0.4613 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5234(3) 0.6831(2) 0.3669(2) 0.0235(6) Uani 1 1 d . . . . .
H27A H 0.5921 0.6575 0.3546 0.035 Uiso 1 1 calc R U . . .
H27B H 0.4532 0.6531 0.3153 0.035 Uiso 1 1 calc R U . . .
H27C H 0.5274 0.7556 0.3637 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5943(3) 0.5028(3) 0.9152(3) 0.0406(9) Uani 1 1 d . . . . .
H35 H 0.6582 0.4714 0.9564 0.049 Uiso 1 1 calc R U . . .
C36 C 0.5989(3) 0.5324(3) 0.8233(3) 0.0389(9) Uani 1 1 d . . . . .
H36 H 0.6656 0.5211 0.8032 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4150(3) 0.5898(4) 0.7930(3) 0.0704(17) Uani 1 1 d . . . . .
H32 H 0.3499 0.6190 0.7508 0.084 Uiso 1 1 calc R U . . .
C33 C 0.4116(3) 0.5601(4) 0.8861(3) 0.0726(17) Uani 1 1 d . . . . .
H33 H 0.3447 0.5704 0.9062 0.087 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
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'
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'
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 Zn2 O9 94.07(7) . 2 ?
O2 Zn2 O11 168.76(7) . 2_656 ?
O9 Zn2 O11 95.04(7) 2 2_656 ?
O2 Zn2 O1 90.35(6) . . ?
O9 Zn2 O1 175.49(7) 2 . ?
O11 Zn2 O1 80.67(6) 2_656 . ?
O2 Zn2 O6 94.74(7) . . ?
O9 Zn2 O6 88.96(7) 2 . ?
O11 Zn2 O6 91.99(7) 2_656 . ?
O1 Zn2 O6 89.78(7) . . ?
O2 Zn2 O8 84.55(7) . 2_656 ?
O9 Zn2 O8 89.93(7) 2 2_656 ?
O11 Zn2 O8 88.89(6) 2_656 2_656 ?
O1 Zn2 O8 91.38(7) . 2_656 ?
O6 Zn2 O8 178.64(7) . 2_656 ?
O2 Zn2 Zn1 130.23(5) . . ?
O9 Zn2 Zn1 135.69(5) 2 . ?
O11 Zn2 Zn1 40.89(4) 2_656 . ?
O1 Zn2 Zn1 39.93(4) . . ?
O6 Zn2 Zn1 88.46(5) . . ?
O8 Zn2 Zn1 92.88(5) 2_656 . ?
O1 Zn1 O1 180.0 2_556 . ?
O1 Zn1 O11 95.96(6) 2_556 2_656 ?
O1 Zn1 O11 84.04(6) . 2_656 ?
O1 Zn1 O11 84.04(6) 2_556 1_455 ?
O1 Zn1 O11 95.96(6) . 1_455 ?
O11 Zn1 O11 180.0 2_656 1_455 ?
O1 Zn1 O5 89.64(6) 2_556 . ?
O1 Zn1 O5 90.35(6) . . ?
O11 Zn1 O5 94.25(6) 2_656 . ?
O11 Zn1 O5 85.75(6) 1_455 . ?
O1 Zn1 O5 90.35(6) 2_556 2_556 ?
O1 Zn1 O5 89.65(6) . 2_556 ?
O11 Zn1 O5 85.75(6) 2_656 2_556 ?
O11 Zn1 O5 94.25(6) 1_455 2_556 ?
O5 Zn1 O5 180.00(9) . 2_556 ?
O1 Zn1 Zn2 42.14(5) 2_556 2_556 ?
O1 Zn1 Zn2 137.86(5) . 2_556 ?
O11 Zn1 Zn2 137.94(5) 2_656 2_556 ?
O11 Zn1 Zn2 42.06(5) 1_455 2_556 ?
O5 Zn1 Zn2 84.05(4) . 2_556 ?
O5 Zn1 Zn2 95.95(4) 2_556 2_556 ?
O1 Zn1 Zn2 137.86(5) 2_556 . ?
O1 Zn1 Zn2 42.14(5) . . ?
O11 Zn1 Zn2 42.06(5) 2_656 . ?
O11 Zn1 Zn2 137.94(5) 1_455 . ?
O5 Zn1 Zn2 95.95(4) . . ?
O5 Zn1 Zn2 84.05(4) 2_556 . ?
Zn2 Zn1 Zn2 180.0 2_556 . ?
O1 Zn3 O4 116.10(7) . . ?
O1 Zn3 O3 104.46(7) . . ?
O4 Zn3 O3 117.02(7) . . ?
O1 Zn3 O14 113.57(7) . 2_666 ?
O4 Zn3 O14 107.90(7) . 2_666 ?
O3 Zn3 O14 96.25(7) . 2_666 ?
O11 Zn4 O7 116.93(7) . . ?
O11 Zn4 O12 121.87(7) . . ?
O7 Zn4 O12 110.92(7) . . ?
O11 Zn4 O10 100.44(7) . 1_656 ?
O7 Zn4 O10 104.76(7) . 1_656 ?
O12 Zn4 O10 97.32(7) . 1_656 ?
Zn3 O1 Zn1 118.08(8) . . ?
Zn3 O1 Zn2 107.21(7) . . ?
Zn1 O1 Zn2 97.93(7) . . ?
Zn3 O1 H1A 109.7(19) . . ?
Zn1 O1 H1A 107.7(19) . . ?
Zn2 O1 H1A 116.1(19) . . ?
Zn4 O11 Zn1 132.41(8) . 1_655 ?
Zn4 O11 Zn2 104.77(7) . 2_656 ?
Zn1 O11 Zn2 97.05(7) 1_655 2_656 ?
Zn4 O11 H11A 103.2(19) . . ?
Zn1 O11 H11A 103.1(19) 1_655 . ?
Zn2 O11 H11A 117.7(19) 2_656 . ?
C9 O4 Zn3 119.63(15) . . ?
C1 O3 Zn3 125.55(16) . . ?
C9 O5 Zn1 143.25(16) . . ?
C1 O2 Zn2 134.37(15) . . ?
C17 O12 Zn4 109.53(15) . . ?
C8 O10 Zn4 123.99(16) . 1_454 ?
C16 O8 Zn2 145.51(17) . 2_656 ?
C24 O14 Zn3 119.92(16) . 2_666 ?
C8 O9 Zn2 135.01(16) . 2 ?
C16 O7 Zn4 115.58(15) . . ?
C25 N1 C26 120.2(3) . . ?
C25 N1 C27 120.5(2) . . ?
C26 N1 C27 119.4(2) . . ?
O13 C17 O12 123.8(2) . . ?
O13 C17 C18 119.6(2) . . ?
O12 C17 C18 116.6(2) . . ?
O2 C1 O3 127.1(2) . . ?
O2 C1 C2 116.1(2) . . ?
O3 C1 C2 116.7(2) . . ?
O15 C24 O14 123.9(2) . . ?
O15 C24 C22 119.9(2) . . ?
O14 C24 C22 116.1(2) . . ?
O9 C8 O10 126.5(2) . . ?
O9 C8 C4 116.5(2) . . ?
O10 C8 C4 117.0(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 C24 121.0(2) . . ?
C21 C22 C24 119.6(2) . . ?
C23 C18 C19 119.8(2) . . ?
C23 C18 C17 121.3(2) . . ?
C19 C18 C17 118.8(2) . . ?
C18 C23 C22 120.4(2) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 C8 118.6(2) . . ?
C5 C4 C8 121.8(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C7 C2 C3 119.6(2) . . ?
C7 C2 C1 121.6(2) . . ?
C3 C2 C1 118.8(2) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O5 C9 O4 125.8(2) . . ?
O5 C9 C10 118.4(2) . . ?
O4 C9 C10 115.8(2) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C15 C10 C11 119.9(2) . . ?
C15 C10 C9 120.1(2) . . ?
C11 C10 C9 120.0(2) . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C14 C15 C10 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
O8 C16 O7 124.6(2) . . ?
O8 C16 C14 118.0(2) . . ?
O7 C16 C14 117.4(2) . . ?
C30 C29 C28 115.6(3) . . ?
C30 C29 C31 122.5(2) . . ?
C28 C29 C31 121.8(2) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N1 C26 C28 121.0(3) . . ?
N1 C26 H26 119.5 . . ?
C28 C26 H26 119.5 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 C16 120.8(2) . . ?
C13 C14 C16 119.5(2) . . ?
C36 C31 C32 115.7(3) . . ?
C36 C31 C29 121.4(3) . . ?
C32 C31 C29 122.8(3) . . ?
C26 C28 C29 121.2(3) . . ?
C26 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C35 C34 C33 115.5(3) . . ?
C35 C34 C34 122.2(3) . 2_667 ?
C33 C34 C34 122.3(3) . 2_667 ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C25 C30 C29 121.5(3) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
N1 C25 C30 120.5(3) . . ?
N1 C25 H25 119.8 . . ?
C30 C25 H25 119.8 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C35 C36 123.0(3) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C31 121.7(3) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 122.0(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
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
Zn2 O2 2.0354(17) . ?
Zn2 O9 2.0465(17) 2 ?
Zn2 O11 2.1057(16) 2_656 ?
Zn2 O1 2.1134(16) . ?
Zn2 O6 2.1218(17) . ?
Zn2 O8 2.1321(17) 2_656 ?
Zn2 Zn1 3.1196(4) . ?
Zn1 O1 2.0214(16) 2_556 ?
Zn1 O1 2.0215(16) . ?
Zn1 O11 2.0577(16) 2_656 ?
Zn1 O11 2.0577(16) 1_455 ?
Zn1 O5 2.2669(16) . ?
Zn1 O5 2.2669(16) 2_556 ?
Zn1 Zn2 3.1195(4) 2_556 ?
Zn3 O1 1.9406(16) . ?
Zn3 O4 1.9552(16) . ?
Zn3 O3 1.9672(17) . ?
Zn3 O14 1.9803(17) 2_666 ?
Zn4 O11 1.9362(16) . ?
Zn4 O7 1.9659(17) . ?
Zn4 O12 1.9663(17) . ?
Zn4 O10 2.0144(17) 1_656 ?
O1 H1A 0.848(10) . ?
O11 Zn1 2.0577(16) 1_655 ?
O11 Zn2 2.1057(16) 2_656 ?
O11 H11A 0.846(10) . ?
O4 C9 1.272(3) . ?
O3 C1 1.267(3) . ?
O5 C9 1.254(3) . ?
O2 C1 1.258(3) . ?
O12 C17 1.285(3) . ?
O15 C24 1.253(3) . ?
O10 C8 1.268(3) . ?
O10 Zn4 2.0143(17) 1_454 ?
O8 C16 1.247(3) . ?
O8 Zn2 2.1321(17) 2_656 ?
O14 C24 1.280(3) . ?
O14 Zn3 1.9803(17) 2_666 ?
O13 C17 1.240(3) . ?
O9 C8 1.254(3) . ?
O9 Zn2 2.0465(17) 2 ?
O7 C16 1.279(3) . ?
N1 C25 1.343(4) . ?
N1 C26 1.352(4) . ?
N1 C27 1.483(4) . ?
C17 C18 1.502(3) . ?
C1 C2 1.499(3) . ?
C24 C22 1.496(3) . ?
C8 C4 1.503(3) . ?
C22 C23 1.395(3) . ?
C22 C21 1.395(3) . ?
C18 C23 1.393(3) . ?
C18 C19 1.395(3) . ?
C23 H23 0.9500 . ?
C4 C3 1.388(3) . ?
C4 C5 1.398(3) . ?
C3 C2 1.398(3) . ?
C3 H3 0.9500 . ?
C2 C7 1.392(3) . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C7 C6 1.388(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.509(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C10 C15 1.396(3) . ?
C10 C11 1.397(3) . ?
C21 C20 1.390(4) . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C15 C14 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C14 1.501(3) . ?
C29 C30 1.402(4) . ?
C29 C28 1.404(4) . ?
C29 C31 1.474(4) . ?
C20 H20 0.9500 . ?
C26 C28 1.366(4) . ?
C26 H26 0.9500 . ?
C14 C13 1.395(3) . ?
C31 C36 1.376(4) . ?
C31 C32 1.376(4) . ?
C28 H28 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C34 C35 1.369(4) . ?
C34 C33 1.371(4) . ?
C34 C34 1.484(6) 2_667 ?
C13 C12 1.386(3) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C30 C25 1.377(4) . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 C36 1.371(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
