#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:54:43 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517669.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_4517669
loop_
_publ_author_name
'Shao, Zhichao'
'Zhao, Yujie'
'Xie, Qiong'
'Wang, Hongfei'
'Cui, Yang'
'Yang, Xiaoqian'
'Hou, Hongwei'
_publ_section_title
;
 Efficient Identification for Alcohol Homologues and Hyperthermy Based on
 Coordination Polymer Multiple Structural Transformations.
;
_journal_issue                   21
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24141
_journal_page_last               24148
_journal_paper_doi               10.1021/acsami.0c05208
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C36 H24 N O12 Zn1.5'
_chemical_formula_sum            'C36 H24 N O12 Zn1.5'
_chemical_formula_weight         760.62
_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             2019-12-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                103.514(4)
_cell_angle_beta                 99.627(4)
_cell_angle_gamma                97.373(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9189(8)
_cell_length_b                   12.9658(14)
_cell_length_c                   16.8080(17)
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.32
_cell_volume                     1628.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33930
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_min         2.324
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.9172.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0558
_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)+(0.1224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5334
_reflns_number_total             7812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c05208_si_002.cif
_cod_data_source_block           1-EtOH
_cod_depositor_comments
'Adding full bibliography for 4517663--4517671.cif.'
_cod_original_formula_sum        'C36 H24 N O12 Zn1.50'
_cod_database_code               4517669
_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.
;
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C24, C25
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
O10 \\sim C21 \\sim C22: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C32(H32), C8(H8), C33(H33), C9(H9), C18(H18), C19(H19), C31(H31),
 C35(H35), C28(H28), C36(H36), C29(H29), C16(H16), C7(H7), C14(H14), C15(H15),
 C5(H5), C4(H4), C25(H25), C24(H24), C27(H27), C1(H1)
;
_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
Zn1 Zn 0.500000 0.500000 0.500000 0.02474(16) Uani 1 2 d S T P . .
Zn2 Zn 0.16007(5) 0.31594(3) 0.43182(3) 0.03140(16) Uani 1 1 d . . . . .
O11 O 0.3133(3) 0.3976(2) 0.53792(15) 0.0328(6) Uani 1 1 d . . . . .
O8 O 0.3053(3) 0.5501(2) 0.43135(16) 0.0349(6) Uani 1 1 d . . . . .
C21 C 0.8656(14) 0.4850(9) 1.0987(6) 0.157(3) Uani 1 1 d . U . . .
H21 H 0.914592 0.484998 1.153000 0.189 Uiso 1 1 calc R . . . .
O3 O 0.5087(3) 0.37262(19) 0.39442(15) 0.0355(6) Uani 1 1 d . . . . .
O7 O 0.0591(3) 0.4279(2) 0.38833(17) 0.0433(7) Uani 1 1 d . . . . .
O4 O 0.2763(3) 0.2411(2) 0.34768(17) 0.0455(7) Uani 1 1 d . . . . .
N1 N -0.0467(4) 0.2090(2) 0.43248(19) 0.0327(7) Uani 1 1 d . . . . .
O12 O 0.3143(5) 0.2453(2) 0.5757(2) 0.0572(8) Uani 1 1 d . . . . .
C32 C -0.1935(4) 0.2394(3) 0.4511(2) 0.0319(7) Uani 1 1 d . . . . .
H32 H -0.206514 0.310590 0.455144 0.038 Uiso 1 1 calc R . . . .
C8 C 0.6472(5) 0.2779(3) 0.2562(2) 0.0402(9) Uani 1 1 d . . . . .
H8 H 0.715263 0.333770 0.299395 0.048 Uiso 1 1 calc R . . . .
C20 C 0.1498(4) 0.5176(3) 0.3922(2) 0.0313(7) Uani 1 1 d . . . . .
C33 C -0.3254(5) 0.1707(3) 0.4646(2) 0.0345(8) Uani 1 1 d . . . . .
H33 H -0.425360 0.195350 0.477393 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4231(4) 0.2906(3) 0.3431(2) 0.0321(8) Uani 1 1 d . . . . .
C9 C 0.4890(5) 0.2428(3) 0.2669(2) 0.0379(8) Uani 1 1 d . . . . .
H9 H 0.417016 0.186616 0.225498 0.046 Uiso 1 1 calc R . . . .
C17 C 0.0963(5) 0.7614(3) 0.3027(2) 0.0395(9) Uani 1 1 d . . . . .
C18 C 0.1554(5) 0.6792(3) 0.3411(2) 0.0376(8) Uani 1 1 d . . . . .
H18 H 0.273291 0.692285 0.365095 0.045 Uiso 1 1 calc R . . . .
C19 C 0.0666(5) 0.5890(3) 0.3469(2) 0.0388(9) Uani 1 1 d . . . . .
H19 H -0.050922 0.569788 0.321981 0.047 Uiso 1 1 calc R . . . .
C34 C -0.3092(4) 0.0634(3) 0.4590(2) 0.0334(8) Uani 1 1 d . . . . .
C31 C -0.0352(5) 0.1045(3) 0.4233(3) 0.0444(10) Uani 1 1 d . . . . .
H31 H 0.064670 0.081351 0.408905 0.053 Uiso 1 1 calc R . . . .
C6 C 0.7264(6) 0.2398(3) 0.1857(2) 0.0435(9) Uani 1 1 d . . . . .
C35 C -0.1632(5) 0.0303(3) 0.4341(3) 0.0423(9) Uani 1 1 d . . . . .
H35 H -0.151601 -0.041773 0.424669 0.051 Uiso 1 1 calc R . . . .
C28 C 0.4911(5) 0.3691(4) 0.7410(3) 0.0491(10) Uani 1 1 d . . . . .
H28 H 0.474205 0.294255 0.728583 0.059 Uiso 1 1 calc R . . . .
C36 C -0.4357(5) -0.0123(3) 0.4814(2) 0.0375(8) Uani 1 1 d . . . . .
H36 H -0.423769 -0.084376 0.468102 0.045 Uiso 1 1 calc R . . . .
C29 C 0.4358(5) 0.4110(4) 0.6792(2) 0.0420(9) Uani 1 1 d . . . . .
H29 H 0.449925 0.485611 0.689538 0.050 Uiso 1 1 calc R . . . .
C16 C 0.2171(6) 0.8535(4) 0.3087(3) 0.0509(11) Uani 1 1 d . . . . .
H16 H 0.332442 0.858565 0.334550 0.061 Uiso 1 1 calc R . . . .
C7 C 0.6305(6) 0.1724(4) 0.1094(3) 0.0529(11) Uani 1 1 d . . . . .
H7 H 0.510697 0.151441 0.100745 0.064 Uiso 1 1 calc R . . . .
C26 C 0.5761(6) 0.4273(4) 0.8269(3) 0.0547(12) Uani 1 1 d . . . . .
O2 O 0.6576(6) 0.0720(4) -0.0309(2) 0.1028(16) Uani 1 1 d . . . . .
O1 O 0.9582(7) 0.1237(4) -0.0109(3) 0.1045(16) Uani 1 1 d . . . . .
O6 O -0.0785(7) 0.9967(4) 0.2019(3) 0.1106(18) Uani 1 1 d . . . . .
C14 C -0.0758(6) 0.7542(4) 0.2644(3) 0.0637(14) Uani 1 1 d . . . . .
H14 H -0.159495 0.694970 0.260493 0.076 Uiso 1 1 calc R . . . .
C30 C 0.3513(5) 0.3435(3) 0.5933(2) 0.0352(8) Uani 1 1 d . . . . .
O9 O 0.8174(6) 0.5709(4) 1.0686(2) 0.1043(16) Uani 1 1 d . . . . .
C15 C 0.1673(7) 0.9381(4) 0.2766(3) 0.0572(12) Uani 1 1 d . . . . .
H15 H 0.247223 0.999630 0.281665 0.069 Uiso 1 1 calc R . . . .
C5 C 0.9052(6) 0.2690(4) 0.1945(3) 0.0593(12) Uani 1 1 d . . . . .
H5 H 0.968154 0.314372 0.244963 0.071 Uiso 1 1 calc R . . . .
C4 C 0.9945(7) 0.2336(5) 0.1317(3) 0.0731(16) Uani 1 1 d . . . . .
H4 H 1.114270 0.253322 0.138889 0.088 Uiso 1 1 calc R . . . .
C25 C 0.5903(8) 0.5367(5) 0.8579(3) 0.0746(15) Uani 1 1 d . U . . .
H25 H 0.543818 0.575178 0.821846 0.090 Uiso 1 1 calc R . . . .
C2 C 0.7208(7) 0.1386(4) 0.0479(3) 0.0599(13) Uani 1 1 d . . . . .
C13 C 0.0032(8) 0.9277(4) 0.2389(3) 0.0669(14) Uani 1 1 d . . . . .
C3 C 0.8966(7) 0.1693(4) 0.0599(3) 0.0648(14) Uani 1 1 d . . . . .
C12 C -0.1175(7) 0.8378(5) 0.2324(4) 0.0748(17) Uani 1 1 d . . . . .
O5 O -0.2770(6) 0.8504(6) 0.1938(5) 0.160(3) Uani 1 1 d . . . . .
C23 C 0.7361(8) 0.5303(7) 0.9892(3) 0.0818(18) Uani 1 1 d . . . . .
C24 C 0.6732(9) 0.5971(7) 0.9436(4) 0.098(2) Uani 1 1 d . U . . .
H24 H 0.682139 0.671064 0.964369 0.117 Uiso 1 1 calc R . . . .
C27 C 0.6494(9) 0.3699(6) 0.8801(3) 0.0816(18) Uani 1 1 d . . . . .
H27 H 0.643487 0.295877 0.861318 0.098 Uiso 1 1 calc R . . . .
C22 C 0.7295(10) 0.4233(7) 0.9595(4) 0.108(2) Uani 1 1 d . U . . .
C1 C 0.8008(11) 0.0648(7) -0.0687(4) 0.114(3) Uani 1 1 d . . . . .
H1 H 0.795748 0.027222 -0.123719 0.136 Uiso 1 1 calc R . . . .
O10 O 0.8184(10) 0.3920(6) 1.0211(4) 0.165(2) Uani 1 1 d . U . . .
C11 C -0.2556(11) 0.9516(8) 0.1739(8) 0.170(5) Uani 1 1 d . . . . .
H11A H -0.289820 0.941685 0.114047 0.203 Uiso 1 1 calc R . . . .
H11B H -0.326471 0.998194 0.201674 0.203 Uiso 1 1 calc R . . . .
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
O11 Zn1 O11 180.00(11) 2_666 . ?
O11 Zn1 O3 91.16(9) 2_666 2_666 ?
O11 Zn1 O3 88.84(9) . 2_666 ?
O11 Zn1 O3 88.83(9) 2_666 . ?
O11 Zn1 O3 91.16(9) . . ?
O8 Zn1 O11 90.43(9) 2_666 2_666 ?
O8 Zn1 O11 89.57(9) . 2_666 ?
O8 Zn1 O11 89.57(9) 2_666 . ?
O8 Zn1 O11 90.43(9) . . ?
O8 Zn1 O8 180.00(12) . 2_666 ?
O8 Zn1 O3 88.90(10) . 2_666 ?
O8 Zn1 O3 91.10(10) 2_666 2_666 ?
O8 Zn1 O3 91.10(10) . . ?
O8 Zn1 O3 88.90(10) 2_666 . ?
O3 Zn1 O3 180.00(10) . 2_666 ?
O11 Zn2 O7 103.35(11) . . ?
O11 Zn2 N1 119.47(11) . . ?
O7 Zn2 N1 104.47(12) . . ?
O4 Zn2 O11 115.39(11) . . ?
O4 Zn2 O7 107.31(12) . . ?
O4 Zn2 N1 105.72(12) . . ?
Zn2 O11 Zn1 103.11(10) . . ?
C30 O11 Zn1 124.6(2) . . ?
C30 O11 Zn2 116.2(2) . . ?
C20 O8 Zn1 140.5(2) . . ?
O9 C21 H21 128.6 . . ?
O9 C21 O10 102.7(6) . . ?
O10 C21 H21 128.6 . . ?
C10 O3 Zn1 144.1(2) . . ?
C20 O7 Zn2 122.0(2) . . ?
C10 O4 Zn2 116.4(2) . . ?
C32 N1 Zn2 122.0(2) . . ?
C32 N1 C31 117.0(3) . . ?
C31 N1 Zn2 120.5(2) . . ?
N1 C32 H32 118.5 . . ?
N1 C32 C33 123.1(3) . . ?
C33 C32 H32 118.5 . . ?
C9 C8 H8 116.0 . . ?
C9 C8 C6 128.1(4) . . ?
C6 C8 H8 116.0 . . ?
O8 C20 O7 125.0(3) . . ?
O8 C20 C19 117.8(3) . . ?
O7 C20 C19 117.2(3) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
O3 C10 O4 125.7(3) . . ?
O3 C10 C9 119.7(3) . . ?
O4 C10 C9 114.6(3) . . ?
C8 C9 C10 122.4(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C16 C17 C18 118.3(4) . . ?
C14 C17 C18 122.4(4) . . ?
C14 C17 C16 119.2(4) . . ?
C17 C18 H18 115.2 . . ?
C19 C18 C17 129.6(4) . . ?
C19 C18 H18 115.2 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C33 C34 C36 123.0(3) . . ?
C35 C34 C33 117.2(3) . . ?
C35 C34 C36 119.8(3) . . ?
N1 C31 H31 118.3 . . ?
N1 C31 C35 123.3(3) . . ?
C35 C31 H31 118.3 . . ?
C7 C6 C8 122.6(4) . . ?
C5 C6 C8 118.8(4) . . ?
C5 C6 C7 118.6(4) . . ?
C34 C35 H35 120.2 . . ?
C31 C35 C34 119.5(3) . . ?
C31 C35 H35 120.2 . . ?
C29 C28 H28 116.4 . . ?
C29 C28 C26 127.1(5) . . ?
C26 C28 H28 116.4 . . ?
C34 C36 H36 116.9 . . ?
C36 C36 C34 126.2(5) 2_456 . ?
C36 C36 H36 116.9 2_456 . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.6(4) . . ?
C30 C29 H29 118.7 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
C6 C7 H7 121.3 . . ?
C2 C7 C6 117.3(4) . . ?
C2 C7 H7 121.3 . . ?
C25 C26 C28 123.5(4) . . ?
C25 C26 C27 117.8(5) . . ?
C27 C26 C28 118.7(5) . . ?
C2 O2 C1 105.7(5) . . ?
C3 O1 C1 102.6(5) . . ?
C13 O6 C11 108.4(5) . . ?
C17 C14 H14 121.3 . . ?
C12 C14 C17 117.4(4) . . ?
C12 C14 H14 121.3 . . ?
O11 C30 C29 115.0(3) . . ?
O12 C30 O11 121.7(4) . . ?
O12 C30 C29 123.3(3) . . ?
C23 O9 C21 107.1(7) . . ?
C16 C15 H15 121.0 . . ?
C13 C15 C16 117.9(5) . . ?
C13 C15 H15 121.0 . . ?
C6 C5 H5 118.3 . . ?
C4 C5 C6 123.3(5) . . ?
C4 C5 H5 118.3 . . ?
C5 C4 H4 122.1 . . ?
C3 C4 C5 115.7(5) . . ?
C3 C4 H4 122.1 . . ?
C26 C25 H25 117.6 . . ?
C26 C25 C24 124.7(5) . . ?
C24 C25 H25 117.6 . . ?
O2 C2 C7 128.3(5) . . ?
C3 C2 C7 121.7(5) . . ?
C3 C2 O2 110.0(4) . . ?
O6 C13 C12 108.5(5) . . ?
C15 C13 O6 129.8(5) . . ?
C15 C13 C12 121.6(4) . . ?
C4 C3 O1 125.6(5) . . ?
C4 C3 C2 123.3(4) . . ?
C2 C3 O1 111.0(5) . . ?
C14 C12 C13 122.5(5) . . ?
O5 C12 C14 128.3(5) . . ?
O5 C12 C13 109.1(5) . . ?
C12 O5 C11 107.5(6) . . ?
O9 C23 C24 119.9(7) . . ?
O9 C23 C22 114.8(6) . . ?
C22 C23 C24 125.3(6) . . ?
C25 C24 H24 124.4 . . ?
C23 C24 C25 111.2(7) . . ?
C23 C24 H24 124.4 . . ?
C26 C27 H27 120.4 . . ?
C22 C27 C26 119.1(6) . . ?
C22 C27 H27 120.4 . . ?
C23 C22 C27 121.8(6) . . ?
O10 C22 C23 105.8(7) . . ?
O10 C22 C27 132.3(8) . . ?
O2 C1 O1 110.7(5) . . ?
O2 C1 H1 124.7 . . ?
O1 C1 H1 124.7 . . ?
C22 O10 C21 108.9(7) . . ?
O6 C11 O5 106.4(5) . . ?
O6 C11 H11A 110.5 . . ?
O6 C11 H11B 110.5 . . ?
O5 C11 H11A 110.5 . . ?
O5 C11 H11B 110.5 . . ?
H11A C11 H11B 108.6 . . ?
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 O11 2.136(2) . ?
Zn1 O11 2.136(2) 2_666 ?
Zn1 O8 2.035(2) 2_666 ?
Zn1 O8 2.035(2) . ?
Zn1 O3 2.140(2) 2_666 ?
Zn1 O3 2.140(2) . ?
Zn2 O11 1.959(2) . ?
Zn2 O7 1.969(3) . ?
Zn2 O4 1.952(3) . ?
Zn2 N1 2.009(3) . ?
O11 C30 1.310(4) . ?
O8 C20 1.262(4) . ?
C21 H21 0.9300 . ?
C21 O9 1.397(10) . ?
C21 O10 1.510(11) . ?
O3 C10 1.235(4) . ?
O7 C20 1.268(4) . ?
O4 C10 1.277(4) . ?
N1 C32 1.337(5) . ?
N1 C31 1.344(5) . ?
O12 C30 1.222(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.367(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.333(5) . ?
C8 C6 1.448(6) . ?
C20 C19 1.480(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.397(5) . ?
C10 C9 1.494(5) . ?
C9 H9 0.9300 . ?
C17 C18 1.455(5) . ?
C17 C16 1.404(6) . ?
C17 C14 1.389(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.318(5) . ?
C19 H19 0.9300 . ?
C34 C35 1.379(5) . ?
C34 C36 1.468(5) . ?
C31 H31 0.9300 . ?
C31 C35 1.370(5) . ?
C6 C7 1.402(6) . ?
C6 C5 1.392(6) . ?
C35 H35 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.318(5) . ?
C28 C26 1.464(6) . ?
C36 C36 1.317(7) 2_456 ?
C36 H36 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.495(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.403(6) . ?
C7 H7 0.9300 . ?
C7 C2 1.375(6) . ?
C26 C25 1.375(8) . ?
C26 C27 1.392(7) . ?
O2 C2 1.371(6) . ?
O2 C1 1.393(8) . ?
O1 C3 1.394(6) . ?
O1 C1 1.444(8) . ?
O6 C13 1.371(6) . ?
O6 C11 1.404(10) . ?
C14 H14 0.9300 . ?
C14 C12 1.369(6) . ?
O9 C23 1.330(7) . ?
C15 H15 0.9300 . ?
C15 C13 1.322(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.343(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.464(8) . ?
C2 C3 1.365(7) . ?
C13 C12 1.380(8) . ?
C12 O5 1.368(7) . ?
O5 C11 1.425(8) . ?
C23 C24 1.370(9) . ?
C23 C22 1.352(10) . ?
C24 H24 0.9300 . ?
C27 H27 0.9300 . ?
C27 C22 1.355(9) . ?
C22 O10 1.327(7) . ?
C1 H1 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
