#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:52:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/98/7239879.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_7239879
loop_
_publ_author_name
'Qin, Jian-Hua'
'Huang, Ya-Dan'
'Shi, Ming-Yu'
'Wang, Hua-Rui'
'Han, Min-Le'
'Yang, Xiao-Gang'
'Li, Fei-Fei'
'Ma, Lu-Fang'
_publ_section_title
;
 Aqueous-phase detection of antibiotics and nitroaromatic explosives by an
 alkali-resistant Zn-MOF directed by an ionic liquid
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1439
_journal_page_last               1446
_journal_paper_doi               10.1039/C9RA08733H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C44 H20 O16 Zn3'
_chemical_formula_sum            'C44 H20 O16 Zn3'
_chemical_formula_weight         1000.71
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-10
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.06.07 svn.r3419 for OlexSys, GUI svn.r5353)
;
_audit_update_record
;
2019-10-13 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.767(4)
_cell_angle_beta                 98.427(4)
_cell_angle_gamma                101.203(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6166(4)
_cell_length_b                   14.4465(6)
_cell_length_c                   20.4967(10)
_cell_measurement_reflns_used    7864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2820
_cell_measurement_theta_min      3.9210
_cell_volume                     2611.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  75.00   1.00   23.32    --   13.55  38.00 -30.00   80
  2  ω     23.00  50.00   1.00   23.32    --   13.55  57.00-150.00   27
  3  ω    -54.00  40.00   1.00   23.32    --   13.55 -77.00  30.00   94
  4  ω    -14.00  21.00   1.00   23.32    --  -12.53 -99.00 -30.00   35
  5  ω     -2.00  81.00   1.00   23.32    --   13.55  57.00 150.00   83
  6  ω    -81.00 -35.00   1.00   23.32    --  -12.53-178.00 120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028672000
_diffrn_orient_matrix_UB_12      -0.0330183000
_diffrn_orient_matrix_UB_13      -0.0336327000
_diffrn_orient_matrix_UB_21      0.0026429000
_diffrn_orient_matrix_UB_22      -0.0391887000
_diffrn_orient_matrix_UB_23      0.0141320000
_diffrn_orient_matrix_UB_31      -0.0769042000
_diffrn_orient_matrix_UB_32      -0.0133595000
_diffrn_orient_matrix_UB_33      -0.0062543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19104
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.467
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.998
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0574
_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)+(0.0666P)²+4.3248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7348
_reflns_number_total             9346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra08733h2.cif
_cod_data_source_block           170315-38_sq
_cod_depositor_comments          'Adding full bibliography for 7239879.cif.'
_cod_database_code               7239879
_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.
;
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C32(0.5) H32(0.5) C32A(0.5) H32A(0.5) C33(0.5) H33(0.5) C33A(0.5)
 H33A(0.5) C35(0.5) H35(0.5) C35A(0.5) H35A(0.5) C36(0.5) H36(0.5) C36A(0.5)
 H36A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C25(H25), C27(H27), C29(H29), C32(H32), C32A(H32A),
 C33(H33), C33A(H33A), C35(H35), C35A(H35A), C36(H36), C36A(H36A), C38(H38),
 C40(H40), C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.775
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47848(5) 1.00526(3) 0.24944(2) 0.02194(14) Uani 1 1 d . . . .
Zn2 Zn -0.40597(5) 0.18838(3) -0.10614(2) 0.02559(15) Uani 1 1 d . . . .
Zn3 Zn -0.45273(5) 0.19728(3) 0.39249(2) 0.02361(14) Uani 1 1 d . . . .
O1 O 0.3201(3) 1.0049(2) 0.29999(16) 0.0344(7) Uani 1 1 d . . . .
O2 O 0.3300(3) 1.1527(2) 0.37685(15) 0.0317(7) Uani 1 1 d . . . .
O3 O -0.1743(4) 1.2056(2) 0.4013(2) 0.0542(10) Uani 1 1 d . . . .
O4 O -0.3686(3) 1.0812(2) 0.34950(14) 0.0266(6) Uani 1 1 d . . . .
O5 O -0.3538(4) 0.2843(2) -0.01024(15) 0.0391(8) Uani 1 1 d . . . .
O6 O -0.4078(6) 0.1434(3) 0.01090(19) 0.0796(15) Uani 1 1 d . . . .
O7 O -0.5148(3) 0.1472(2) 0.23939(15) 0.0291(7) Uani 1 1 d . . . .
O8 O -0.4179(3) 0.2834(2) 0.33273(15) 0.0322(7) Uani 1 1 d . . . .
O9 O 0.6244(3) 0.8556(2) 0.12149(16) 0.0357(7) Uani 1 1 d . . . .
O10 O 0.6308(3) 1.0050(2) 0.19431(16) 0.0333(7) Uani 1 1 d . . . .
O11 O 1.1256(4) 0.8021(2) 0.0997(2) 0.0634(12) Uani 1 1 d . . . .
O12 O 1.3190(3) 0.9278(2) 0.14527(15) 0.0290(7) Uani 1 1 d . . . .
O13 O 1.3691(4) 1.7268(2) 0.16582(15) 0.0357(8) Uani 1 1 d . . . .
O14 O 1.4677(3) 1.8631(2) 0.25791(15) 0.0299(7) Uani 1 1 d . . . .
O15 O 1.4393(4) 1.8528(2) 0.49679(17) 0.0535(10) Uani 1 1 d . . . .
O16 O 1.3948(4) 1.7060(2) 0.51101(15) 0.0412(8) Uani 1 1 d . . . .
C1 C 0.2648(4) 1.0655(3) 0.3380(2) 0.0249(9) Uani 1 1 d . . . .
C2 C 0.1063(4) 1.0266(3) 0.3357(2) 0.0210(8) Uani 1 1 d . . . .
C3 C 0.0158(4) 1.0888(3) 0.3548(2) 0.0244(9) Uani 1 1 d . . . .
H3 H 0.0533 1.1576 0.3723 0.029 Uiso 1 1 calc R . . .
C4 C -0.1316(4) 1.0480(3) 0.3476(2) 0.0223(9) Uani 1 1 d . . . .
C5 C -0.1870(4) 0.9445(3) 0.3220(2) 0.0223(8) Uani 1 1 d . . . .
H5 H -0.2854 0.9174 0.3173 0.027 Uiso 1 1 calc R . . .
C6 C -0.0965(4) 0.8812(3) 0.3034(2) 0.0239(9) Uani 1 1 d . . . .
C7 C 0.0492(4) 0.9237(3) 0.3105(2) 0.0247(9) Uani 1 1 d . . . .
H7 H 0.1107 0.8823 0.2981 0.030 Uiso 1 1 calc R . . .
C8 C -0.2290(5) 1.1177(3) 0.3676(2) 0.0282(9) Uani 1 1 d . . . .
C9 C -0.1531(5) 0.7708(3) 0.2761(2) 0.0282(9) Uani 1 1 d . . . .
C10 C -0.0891(7) 0.7127(4) 0.2294(3) 0.0550(15) Uani 1 1 d . . . .
H10 H -0.0122 0.7435 0.2140 0.066 Uiso 1 1 calc R . . .
C11 C -0.1374(7) 0.6093(4) 0.2049(3) 0.0561(15) Uani 1 1 d . . . .
H11 H -0.0926 0.5721 0.1733 0.067 Uiso 1 1 calc R . . .
C12 C -0.2522(5) 0.5603(3) 0.2270(2) 0.0282(10) Uani 1 1 d . . . .
C13 C -0.3189(6) 0.6198(4) 0.2718(3) 0.0458(13) Uani 1 1 d . . . .
H13 H -0.3971 0.5898 0.2867 0.055 Uiso 1 1 calc R . . .
C14 C -0.2721(6) 0.7221(4) 0.2945(3) 0.0462(13) Uani 1 1 d . . . .
H14 H -0.3218 0.7596 0.3230 0.055 Uiso 1 1 calc R . . .
C15 C -0.3045(5) 0.4499(3) 0.2012(2) 0.0271(9) Uani 1 1 d . . . .
C16 C -0.3127(5) 0.3960(3) 0.1312(2) 0.0309(10) Uani 1 1 d . . . .
H16 H -0.2864 0.4297 0.1007 0.037 Uiso 1 1 calc R . . .
C17 C -0.3599(5) 0.2927(3) 0.1072(2) 0.0316(10) Uani 1 1 d . . . .
C18 C -0.4006(5) 0.2418(3) 0.1521(2) 0.0277(9) Uani 1 1 d . . . .
H18 H -0.4305 0.1724 0.1358 0.033 Uiso 1 1 calc R . . .
C19 C -0.3970(4) 0.2935(3) 0.2208(2) 0.0232(9) Uani 1 1 d . . . .
C20 C -0.3473(4) 0.3970(3) 0.2451(2) 0.0265(9) Uani 1 1 d . . . .
H20 H -0.3424 0.4317 0.2916 0.032 Uiso 1 1 calc R . . .
C21 C -0.3746(6) 0.2353(4) 0.0306(2) 0.0415(12) Uani 1 1 d . . . .
C22 C -0.4469(4) 0.2361(3) 0.2676(2) 0.0234(9) Uani 1 1 d . . . .
C23 C 0.6885(4) 0.9438(3) 0.1585(2) 0.0233(9) Uani 1 1 d . . . .
C24 C 0.8466(4) 0.9827(3) 0.1606(2) 0.0253(9) Uani 1 1 d . . . .
C25 C 0.9026(5) 1.0861(3) 0.1847(2) 0.0270(9) Uani 1 1 d . . . .
H25 H 0.8413 1.1279 0.1962 0.032 Uiso 1 1 calc R . . .
C26 C 1.0495(5) 1.1271(3) 0.1914(2) 0.0255(9) Uani 1 1 d . . . .
C27 C 1.1397(5) 1.0635(3) 0.1747(2) 0.0248(9) Uani 1 1 d . . . .
H27 H 1.2383 1.0903 0.1798 0.030 Uiso 1 1 calc R . . .
C28 C 1.0849(4) 0.9602(3) 0.1503(2) 0.0223(9) Uani 1 1 d . . . .
C29 C 0.9373(4) 0.9200(3) 0.1427(2) 0.0253(9) Uani 1 1 d . . . .
H29 H 0.8996 0.8511 0.1256 0.030 Uiso 1 1 calc R . . .
C30 C 1.1781(5) 0.8909(3) 0.1302(2) 0.0288(10) Uani 1 1 d . . . .
C31 C 1.1063(4) 1.2380(3) 0.2185(2) 0.0266(9) Uani 1 1 d . . . .
C32 C 1.2287(8) 1.2830(6) 0.2681(4) 0.0242(18) Uani 0.5 1 d . P A 1
H32 H 1.2771 1.2437 0.2870 0.029 Uiso 0.5 1 calc R P A 1
C32A C 1.2290(11) 1.2841(7) 0.1988(6) 0.045(2) Uani 0.5 1 d . P A 2
H32A H 1.2771 1.2455 0.1699 0.054 Uiso 0.5 1 calc R P A 2
C33 C 1.2848(9) 1.3847(6) 0.2919(4) 0.0260(18) Uani 0.5 1 d . P A 1
H33 H 1.3725 1.4119 0.3244 0.031 Uiso 0.5 1 calc R P A 1
C33A C 1.2774(11) 1.3870(7) 0.2225(5) 0.045(3) Uani 0.5 1 d . P A 2
H33A H 1.3554 1.4167 0.2073 0.054 Uiso 0.5 1 calc R P A 2
C34 C 1.2134(5) 1.4475(3) 0.2684(2) 0.0289(10) Uani 1 1 d . . . .
C35 C 1.0866(9) 1.4036(6) 0.2154(5) 0.033(2) Uani 0.5 1 d . P A 1
H35 H 1.0389 1.4434 0.1969 0.040 Uiso 0.5 1 calc R P A 1
C35A C 1.0942(12) 1.3998(7) 0.2913(6) 0.048(3) Uani 0.5 1 d . P A 2
H35A H 1.0499 1.4380 0.3226 0.058 Uiso 0.5 1 calc R P A 2
C36 C 1.0327(9) 1.3003(6) 0.1909(5) 0.033(2) Uani 0.5 1 d . P A 1
H36 H 0.9483 1.2715 0.1563 0.040 Uiso 0.5 1 calc R P A 1
C36A C 1.0453(11) 1.2980(7) 0.2671(6) 0.045(3) Uani 0.5 1 d . P A 2
H36A H 0.9695 1.2679 0.2834 0.053 Uiso 0.5 1 calc R P A 2
C37 C 1.2724(5) 1.5574(3) 0.2956(2) 0.0294(10) Uani 1 1 d . . . .
C38 C 1.3007(5) 1.6131(3) 0.2523(2) 0.0296(10) Uani 1 1 d . . . .
H38 H 1.2787 1.5812 0.2042 0.035 Uiso 1 1 calc R . . .
C39 C 1.3611(5) 1.7154(3) 0.2784(2) 0.0265(9) Uani 1 1 d . . . .
C40 C 1.3902(4) 1.7642(3) 0.3500(2) 0.0268(9) Uani 1 1 d . . . .
H40 H 1.4270 1.8331 0.3679 0.032 Uiso 1 1 calc R . . .
C41 C 1.3641(5) 1.7099(3) 0.3947(2) 0.0329(10) Uani 1 1 d . . . .
C42 C 1.3062(5) 1.6074(3) 0.3676(2) 0.0359(11) Uani 1 1 d . . . .
H42 H 1.2894 1.5713 0.3978 0.043 Uiso 1 1 calc R . . .
C43 C 1.4013(5) 1.7734(3) 0.2303(2) 0.0260(9) Uani 1 1 d . . . .
C44 C 1.4027(5) 1.7606(4) 0.4727(2) 0.0349(11) 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'
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
O1 Zn1 O4 88.47(12) . 1_655
O1 Zn1 O7 95.33(12) . 1_665
O1 Zn1 O10 177.12(13) . .
O1 Zn1 O12 91.47(12) . 1_455
O1 Zn1 O14 84.29(12) . 1_445
O4 Zn1 O12 179.41(10) 1_655 1_455
O7 Zn1 O4 87.53(11) 1_665 1_655
O7 Zn1 O12 91.90(10) 1_665 1_455
O10 Zn1 O4 94.20(12) . 1_655
O10 Zn1 O7 83.70(12) . 1_665
O10 Zn1 O12 85.85(12) . 1_455
O10 Zn1 O14 96.62(12) . 1_445
O14 Zn1 O4 93.59(11) 1_445 1_655
O14 Zn1 O7 178.81(11) 1_445 1_665
O14 Zn1 O12 86.99(11) 1_445 1_455
O5 Zn2 O9 101.70(13) . 2_565
O5 Zn2 O12 127.70(13) . 2_665
O5 Zn2 O13 104.19(12) . 2_675
O9 Zn2 O12 111.85(12) 2_565 2_665
O13 Zn2 O9 105.43(13) 2_675 2_565
O13 Zn2 O12 104.03(12) 2_675 2_665
O2 Zn3 O4 110.90(11) 1_445 1_545
O2 Zn3 C44 95.89(13) 1_445 2_676
O4 Zn3 C44 109.68(13) 1_545 2_676
O8 Zn3 O2 104.90(12) . 1_445
O8 Zn3 O4 102.96(12) . 1_545
O8 Zn3 C44 131.52(14) . 2_676
O16 Zn3 O2 103.48(13) 2_676 1_445
O16 Zn3 O4 128.67(13) 2_676 1_545
O16 Zn3 O8 103.62(12) 2_676 .
O16 Zn3 C44 28.12(14) 2_676 2_676
C1 O1 Zn1 139.4(3) . .
C1 O2 Zn3 119.6(3) . 1_665
Zn3 O4 Zn1 102.13(12) 1_565 1_455
C8 O4 Zn1 133.9(3) . 1_455
C8 O4 Zn3 104.8(2) . 1_565
C21 O5 Zn2 107.6(3) . .
C22 O7 Zn1 140.7(3) . 1_445
C22 O8 Zn3 114.5(3) . .
C23 O9 Zn2 119.0(3) . 2_565
C23 O10 Zn1 138.8(3) . .
Zn2 O12 Zn1 99.71(12) 2_665 1_655
C30 O12 Zn1 131.2(3) . 1_655
C30 O12 Zn2 106.2(2) . 2_665
C43 O13 Zn2 114.8(3) . 2_675
C43 O14 Zn1 142.9(3) . 1_665
C44 O16 Zn3 104.0(3) . 2_676
O1 C1 O2 125.7(4) . .
O1 C1 C2 114.9(3) . .
O2 C1 C2 119.4(4) . .
C3 C2 C1 122.9(4) . .
C3 C2 C7 119.5(4) . .
C7 C2 C1 117.6(3) . .
C2 C3 H3 120.0 . .
C2 C3 C4 119.9(4) . .
C4 C3 H3 120.0 . .
C3 C4 C5 119.8(4) . .
C3 C4 C8 118.9(3) . .
C5 C4 C8 121.3(4) . .
C4 C5 H5 119.6 . .
C4 C5 C6 120.8(4) . .
C6 C5 H5 119.6 . .
C5 C6 C9 121.7(4) . .
C7 C6 C5 118.2(4) . .
C7 C6 C9 120.1(4) . .
C2 C7 H7 119.1 . .
C6 C7 C2 121.8(4) . .
C6 C7 H7 119.1 . .
O3 C8 O4 122.0(4) . .
O3 C8 C4 119.4(4) . .
O4 C8 C4 118.5(4) . .
C10 C9 C6 120.3(4) . .
C10 C9 C14 117.2(4) . .
C14 C9 C6 122.4(4) . .
C9 C10 H10 119.4 . .
C9 C10 C11 121.3(5) . .
C11 C10 H10 119.4 . .
C10 C11 H11 119.5 . .
C10 C11 C12 121.0(5) . .
C12 C11 H11 119.5 . .
C11 C12 C15 121.4(4) . .
C13 C12 C11 116.9(4) . .
C13 C12 C15 121.6(4) . .
C12 C13 H13 119.3 . .
C14 C13 C12 121.5(5) . .
C14 C13 H13 119.3 . .
C9 C14 H14 119.1 . .
C13 C14 C9 121.9(5) . .
C13 C14 H14 119.1 . .
C16 C15 C12 120.3(4) . .
C20 C15 C12 121.4(4) . .
C20 C15 C16 118.3(4) . .
C15 C16 H16 119.8 . .
C17 C16 C15 120.4(4) . .
C17 C16 H16 119.8 . .
C16 C17 C21 120.0(4) . .
C18 C17 C16 120.2(4) . .
C18 C17 C21 119.8(4) . .
C17 C18 H18 119.8 . .
C19 C18 C17 120.5(4) . .
C19 C18 H18 119.8 . .
C18 C19 C20 119.1(4) . .
C18 C19 C22 119.2(4) . .
C20 C19 C22 121.7(4) . .
C15 C20 H20 119.2 . .
C19 C20 C15 121.5(4) . .
C19 C20 H20 119.2 . .
O5 C21 C17 118.1(4) . .
O6 C21 O5 122.7(4) . .
O6 C21 C17 119.2(4) . .
O7 C22 O8 125.4(4) . .
O7 C22 C19 117.5(4) . .
O8 C22 C19 117.1(3) . .
O9 C23 C24 119.5(4) . .
O10 C23 O9 125.1(4) . .
O10 C23 C24 115.4(3) . .
C25 C24 C23 117.5(4) . .
C29 C24 C23 122.4(4) . .
C29 C24 C25 120.0(4) . .
C24 C25 H25 119.8 . .
C26 C25 C24 120.5(4) . .
C26 C25 H25 119.8 . .
C25 C26 C31 119.0(4) . .
C27 C26 C25 119.0(4) . .
C27 C26 C31 122.0(4) . .
C26 C27 H27 119.5 . .
C26 C27 C28 121.1(4) . .
C28 C27 H27 119.5 . .
C27 C28 C30 122.1(4) . .
C29 C28 C27 119.5(4) . .
C29 C28 C30 118.4(3) . .
C24 C29 C28 119.9(4) . .
C24 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
O11 C30 O12 120.7(4) . .
O11 C30 C28 121.1(4) . .
O12 C30 C28 118.2(4) . .
C32 C31 C26 121.9(5) . .
C32 C31 C36 117.6(5) . .
C32A C31 C26 120.4(5) . .
C36 C31 C26 120.5(5) . .
C36A C31 C26 121.2(5) . .
C36A C31 C32A 118.3(6) . .
C31 C32 H32 118.7 . .
C31 C32 C33 122.5(7) . .
C33 C32 H32 118.7 . .
C31 C32A H32A 120.2 . .
C33A C32A C31 119.7(9) . .
C33A C32A H32A 120.2 . .
C32 C33 H33 119.3 . .
C32 C33 C34 121.4(7) . .
C34 C33 H33 119.3 . .
C32A C33A H33A 118.9 . .
C32A C33A C34 122.2(9) . .
C34 C33A H33A 118.9 . .
C33 C34 C35 117.9(5) . .
C33 C34 C37 121.1(5) . .
C33A C34 C35A 117.7(6) . .
C33A C34 C37 120.9(5) . .
C35 C34 C37 120.9(5) . .
C35A C34 C37 121.3(5) . .
C34 C35 H35 120.0 . .
C36 C35 C34 119.9(7) . .
C36 C35 H35 120.0 . .
C34 C35A H35A 120.0 . .
C36A C35A C34 120.0(8) . .
C36A C35A H35A 120.0 . .
C31 C36 H36 119.7 . .
C35 C36 C31 120.6(7) . .
C35 C36 H36 119.7 . .
C31 C36A H36A 119.1 . .
C35A C36A C31 121.8(8) . .
C35A C36A H36A 119.1 . .
C38 C37 C34 122.2(4) . .
C38 C37 C42 117.9(4) . .
C42 C37 C34 119.9(4) . .
C37 C38 H38 119.1 . .
C37 C38 C39 121.8(4) . .
C39 C38 H38 119.1 . .
C38 C39 C40 119.4(4) . .
C38 C39 C43 120.8(4) . .
C40 C39 C43 119.8(4) . .
C39 C40 H40 120.1 . .
C41 C40 C39 119.9(4) . .
C41 C40 H40 120.1 . .
C40 C41 C42 119.8(4) . .
C40 C41 C44 120.6(4) . .
C42 C41 C44 119.6(4) . .
C37 C42 H42 119.4 . .
C41 C42 C37 121.2(4) . .
C41 C42 H42 119.4 . .
O13 C43 C39 117.5(4) . .
O14 C43 O13 125.1(4) . .
O14 C43 C39 117.3(4) . .
O15 C44 O16 122.6(4) . .
O15 C44 C41 119.6(4) . .
O16 C44 C41 117.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.964(3) .
Zn1 O4 2.183(3) 1_655
Zn1 O7 2.109(3) 1_665
Zn1 O10 1.977(3) .
Zn1 O12 2.271(3) 1_455
Zn1 O14 2.095(3) 1_445
Zn2 O5 1.976(3) .
Zn2 O9 2.021(3) 2_565
Zn2 O12 2.031(3) 2_665
Zn2 O13 1.986(3) 2_675
Zn3 O2 2.011(3) 1_445
Zn3 O4 2.031(3) 1_545
Zn3 O8 2.000(3) .
Zn3 O16 1.989(3) 2_676
Zn3 C44 2.600(4) 2_676
O1 C1 1.251(5) .
O2 Zn3 2.011(3) 1_665
O2 C1 1.258(5) .
O3 C8 1.222(5) .
O4 Zn1 2.183(3) 1_455
O4 Zn3 2.032(3) 1_565
O4 C8 1.298(5) .
O5 C21 1.257(6) .
O6 C21 1.231(6) .
O7 Zn1 2.109(3) 1_445
O7 C22 1.244(5) .
O8 C22 1.271(5) .
O9 Zn2 2.021(3) 2_565
O9 C23 1.257(5) .
O10 C23 1.250(5) .
O11 C30 1.218(5) .
O12 Zn1 2.271(3) 1_655
O12 Zn2 2.031(3) 2_665
O12 C30 1.310(5) .
O13 Zn2 1.986(3) 2_675
O13 C43 1.258(5) .
O14 Zn1 2.095(3) 1_665
O14 C43 1.247(5) .
O15 C44 1.237(6) .
O16 Zn3 1.989(3) 2_676
O16 C44 1.263(5) .
C1 C2 1.507(5) .
C2 C3 1.384(6) .
C2 C7 1.392(5) .
C3 H3 0.9300 .
C3 C4 1.393(6) .
C4 C5 1.398(5) .
C4 C8 1.517(6) .
C5 H5 0.9300 .
C5 C6 1.394(6) .
C6 C7 1.384(5) .
C6 C9 1.487(5) .
C7 H7 0.9300 .
C9 C10 1.382(7) .
C9 C14 1.382(6) .
C10 H10 0.9300 .
C10 C11 1.389(7) .
C11 H11 0.9300 .
C11 C12 1.398(7) .
C12 C13 1.388(6) .
C12 C15 1.483(5) .
C13 H13 0.9300 .
C13 C14 1.373(7) .
C14 H14 0.9300 .
C15 C16 1.403(6) .
C15 C20 1.395(6) .
C16 H16 0.9300 .
C16 C17 1.387(6) .
C17 C18 1.387(6) .
C17 C21 1.519(6) .
C18 H18 0.9300 .
C18 C19 1.383(6) .
C19 C20 1.391(5) .
C19 C22 1.509(5) .
C20 H20 0.9300 .
C23 C24 1.504(6) .
C24 C25 1.396(5) .
C24 C29 1.389(6) .
C25 H25 0.9300 .
C25 C26 1.391(6) .
C26 C27 1.389(6) .
C26 C31 1.494(5) .
C27 H27 0.9300 .
C27 C28 1.394(5) .
C28 C29 1.392(6) .
C28 C30 1.481(6) .
C29 H29 0.9300 .
C31 C32 1.346(9) .
C31 C32A 1.411(11) .
C31 C36 1.434(9) .
C31 C36A 1.399(10) .
C32 H32 0.9300 .
C32 C33 1.375(10) .
C32A H32A 0.9300 .
C32A C33A 1.382(13) .
C33 H33 0.9300 .
C33 C34 1.388(9) .
C33A H33A 0.9300 .
C33A C34 1.390(11) .
C34 C35 1.407(9) .
C34 C35A 1.431(11) .
C34 C37 1.483(5) .
C35 H35 0.9300 .
C35 C36 1.391(11) .
C35A H35A 0.9300 .
C35A C36A 1.368(13) .
C36 H36 0.9300 .
C36A H36A 0.9300 .
C37 C38 1.381(6) .
C37 C42 1.400(6) .
C38 H38 0.9300 .
C38 C39 1.388(5) .
C39 C40 1.392(6) .
C39 C43 1.512(5) .
C40 H40 0.9300 .
C40 C41 1.386(6) .
C41 C42 1.387(6) .
C41 C44 1.508(6) .
C42 H42 0.9300 .
