#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/26/4512683.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_4512683
loop_
_publ_author_name
'Wan, Xiuyan'
'Jiang, Feilong'
'Chen, Lian'
'Wu, Mingyan'
'Zhang, Mingjian'
'Pan, Jie'
'Su, Kongzhao'
'Yang, Yan'
'Hong, Maochun'
_publ_section_title
;
 Structural Diversity Modulated by the Ratios of a Ternary Solvent
 Mixture: Syntheses, Structures, and Luminescent Properties of Five
 Zinc(II) Metal--Organic Frameworks
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1481
_journal_paper_doi               10.1021/cg501828u
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C48 H19 O24 Zn3.5'
_chemical_formula_weight         1208.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                114.997(5)
_cell_angle_beta                 90.916(3)
_cell_angle_gamma                113.540(5)
_cell_formula_units_Z            2
_cell_length_a                   16.2364(7)
_cell_length_b                   16.9453(10)
_cell_length_c                   18.8524(7)
_cell_measurement_reflns_used    8335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.3220
_cell_measurement_theta_min      4.4270
_cell_volume                     4201.9(5)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29684
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         3.067
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.601
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         14931
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9734
_reflns_number_total             14931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501828u_si_002.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 4512682--4512686.cif.'
_cod_original_cell_volume        4201.9(4)
_cod_original_formula_sum        'C48 H19 O24 Zn3.50'
_cod_database_code               4512683
#BEGIN Tags that were not found in dictionaries:
_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   0.761
_shelx_estimated_absorpt_t_max   0.795
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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
Zn1 Zn 0.5000 0.0000 0.5000 0.02823(17) Uani 1 2 d S . P
Zn2 Zn 0.40227(3) -0.17688(4) 0.31583(3) 0.03140(13) Uani 1 1 d . . .
Zn3 Zn 1.00888(3) 0.06460(4) 0.34801(3) 0.02960(13) Uani 1 1 d . . .
Zn4 Zn 0.88986(3) 0.01822(4) 0.17083(3) 0.03738(15) Uani 1 1 d . . .
O1 O 0.61814(16) 0.14316(19) 0.57374(15) 0.0345(6) Uani 1 1 d . . .
O4 O 0.48167(17) 0.1847(2) 0.66976(15) 0.0371(7) Uani 1 1 d . . .
O3 O 0.41258(17) 0.0442(2) 0.55585(17) 0.0429(7) Uani 1 1 d . . .
O14 O 0.92357(18) 0.1221(2) 0.37218(16) 0.0428(7) Uani 1 1 d . . .
O23 O 0.07337(17) 0.1024(2) 0.45270(15) 0.0372(7) Uani 1 1 d . . .
O13 O 0.8455(2) 0.0889(3) 0.25690(17) 0.0541(9) Uani 1 1 d . . .
O7 O 0.10248(18) 0.1074(2) 0.29126(17) 0.0499(8) Uani 1 1 d . . .
C1 C 0.7002(2) 0.1619(3) 0.5603(2) 0.0338(9) Uani 1 1 d . . .
C16 C 0.5231(3) 0.2725(3) 0.2010(3) 0.0404(10) Uani 1 1 d . . .
O2 O 0.76492(19) 0.1791(3) 0.60764(18) 0.0584(10) Uani 1 1 d . . .
O24 O 0.1349(2) 0.0032(3) 0.39058(18) 0.0690(11) Uani 1 1 d . . .
O6 O 0.4672(2) 0.0432(2) 0.41854(18) 0.0474(8) Uani 1 1 d . . .
O19 O 0.2886(2) 0.7116(2) 1.24357(16) 0.0506(8) Uani 1 1 d . . .
O20 O 0.38360(19) 0.7074(2) 1.16185(18) 0.0578(9) Uani 1 1 d . . .
O5 O 0.42869(19) -0.0695(2) 0.29058(17) 0.0439(7) Uani 1 1 d . . .
C27 C 0.2678(3) 0.0893(3) 0.5348(2) 0.0331(9) Uani 1 1 d . . .
H27 H 0.2772 0.0456 0.4874 0.040 Uiso 1 1 calc R U .
C31 C 0.2360(2) 0.2101(3) 0.6746(2) 0.0271(8) Uani 1 1 d . . .
C18 C 0.2577(2) 0.1260(3) 0.2250(2) 0.0341(9) Uani 1 1 d . . .
H18 H 0.2656 0.1429 0.2804 0.041 Uiso 1 1 calc R U .
O15 O 0.0712(2) 0.0743(2) 0.71108(16) 0.0490(8) Uani 1 1 d . . .
C34 C 0.1716(2) 0.2363(3) 0.8000(2) 0.0296(8) Uani 1 1 d . . .
C5 C 0.8577(2) 0.1154(3) 0.3309(2) 0.0330(9) Uani 1 1 d . . .
C30 C 0.1767(3) 0.1677(3) 0.6016(2) 0.0349(9) Uani 1 1 d . . .
H30 H 0.1245 0.1796 0.5994 0.042 Uiso 1 1 calc R U .
C25 C 0.4148(2) 0.1211(3) 0.6107(2) 0.0312(9) Uani 1 1 d . . .
O21 O 0.2245(2) 0.5785(2) 0.8759(2) 0.0585(9) Uani 1 1 d . . .
C40 C 0.2768(3) 0.5390(3) 0.8672(2) 0.0387(10) Uani 1 1 d . . .
O22 O 0.3610(2) 0.5829(2) 0.8708(2) 0.0596(9) Uani 1 1 d . . .
H22A H 0.3814 0.5421 0.8483 0.072 Uiso 1 1 calc R U .
O18 O -0.0455(2) 0.4958(2) 1.13362(19) 0.0518(8) Uani 1 1 d . . .
H18A H -0.1002 0.4691 1.1373 0.062 Uiso 1 1 calc R U .
C41 C 0.1740(2) 0.4559(3) 0.9735(2) 0.0331(9) Uani 1 1 d . . .
C32 C 0.3131(2) 0.1953(3) 0.6773(2) 0.0301(8) Uani 1 1 d . . .
H32 H 0.3555 0.2265 0.7270 0.036 Uiso 1 1 calc R U .
O9 O 0.1448(3) 0.0266(3) -0.05849(19) 0.0808(13) Uani 1 1 d . . .
C33 C 0.2187(2) 0.2733(3) 0.7512(2) 0.0315(9) Uani 1 1 d . . .
C3 C 0.7847(3) 0.1497(3) 0.4481(2) 0.0409(10) Uani 1 1 d . . .
H3 H 0.8301 0.1444 0.4758 0.049 Uiso 1 1 calc R U .
O17 O -0.0921(2) 0.3598(2) 1.0162(2) 0.0654(11) Uani 1 1 d . . .
C47 C 0.2446(3) 0.5389(3) 1.0349(2) 0.0339(9) Uani 1 1 d . . .
H47 H 0.3054 0.5622 1.0263 0.041 Uiso 1 1 calc R U .
C23 C 0.3194(3) 0.1039(3) 0.1072(2) 0.0389(10) Uani 1 1 d . . .
H23 H 0.3695 0.1053 0.0816 0.047 Uiso 1 1 calc R U .
C20 C 0.0909(3) 0.0888(4) 0.2203(3) 0.0439(11) Uani 1 1 d . . .
C48 C 0.3063(3) 0.6745(3) 1.1745(2) 0.0394(10) Uani 1 1 d . . .
C29 C 0.1299(3) 0.0675(3) 0.4523(2) 0.0405(10) Uani 1 1 d . . .
O12 O 0.5943(2) 0.2822(3) 0.1679(2) 0.0620(10) Uani 1 1 d . . .
H12A H 0.6054 0.3254 0.1536 0.074 Uiso 1 1 calc R U .
C36 C 0.1595(2) 0.2982(3) 0.8720(2) 0.0327(9) Uani 1 1 d . . .
H36 H 0.1285 0.2723 0.9051 0.039 Uiso 1 1 calc R U .
C26 C 0.3294(2) 0.1348(3) 0.6073(2) 0.0271(8) Uani 1 1 d . . .
O11 O 0.4770(2) 0.3135(3) 0.2020(3) 0.0694(11) Uani 1 1 d . . .
C14 C 0.5053(2) 0.2067(3) 0.2376(2) 0.0356(9) Uani 1 1 d . . .
C35 C 0.1289(3) 0.1301(3) 0.7766(2) 0.0371(10) Uani 1 1 d . . .
C46 C 0.2275(3) 0.5884(3) 1.1088(2) 0.0332(9) Uani 1 1 d . . .
C9 C 0.5694(3) 0.1566(3) 0.3199(2) 0.0392(10) Uani 1 1 d . . .
C37 C 0.1921(2) 0.3974(3) 0.8962(2) 0.0304(9) Uani 1 1 d . . .
C6 C 0.7185(2) 0.1448(3) 0.3303(2) 0.0332(9) Uani 1 1 d . . .
H6 H 0.7179 0.1330 0.2763 0.040 Uiso 1 1 calc R U .
C15 C 0.5814(3) 0.2120(3) 0.2802(3) 0.0425(11) Uani 1 1 d . . .
H15 H 0.6420 0.2543 0.2818 0.051 Uiso 1 1 calc R U .
C21 C 0.1616(3) 0.0765(3) 0.1019(2) 0.0425(11) Uani 1 1 d . . .
H21 H 0.1039 0.0590 0.0721 0.051 Uiso 1 1 calc R U .
C38 C 0.2403(2) 0.4346(3) 0.8482(2) 0.0336(9) Uani 1 1 d . . .
C39 C 0.2543(3) 0.3735(3) 0.7772(2) 0.0341(9) Uani 1 1 d . . .
H39 H 0.2886 0.4004 0.7458 0.041 Uiso 1 1 calc R U .
C4 C 0.7884(3) 0.1423(3) 0.3721(2) 0.0381(10) Uani 1 1 d . . .
C7 C 0.6500(3) 0.1639(3) 0.3656(3) 0.0423(10) Uani 1 1 d . . .
C45 C 0.1383(3) 0.5570(3) 1.1217(2) 0.0355(9) Uani 1 1 d . . .
H45 H 0.1265 0.5914 1.1719 0.043 Uiso 1 1 calc R U .
C22 C 0.2351(3) 0.0783(3) 0.0642(2) 0.0428(11) Uani 1 1 d . . .
C13 C 0.4165(3) 0.1431(3) 0.2342(2) 0.0359(9) Uani 1 1 d . . .
C28 C 0.1922(3) 0.1079(3) 0.5315(2) 0.0345(9) Uani 1 1 d . . .
C8 C 0.6492(3) 0.1745(3) 0.4430(3) 0.0432(11) Uani 1 1 d . . .
H8 H 0.6032 0.1886 0.4686 0.052 Uiso 1 1 calc R U .
C43 C 0.0667(3) 0.4748(3) 1.0599(2) 0.0379(10) Uani 1 1 d . . .
C10 C 0.4806(3) 0.0906(3) 0.3136(2) 0.0378(10) Uani 1 1 d . . .
C42 C 0.0862(3) 0.4248(3) 0.9872(2) 0.0363(9) Uani 1 1 d . . .
H42 H 0.0375 0.3675 0.9458 0.044 Uiso 1 1 calc R U .
C17 C 0.3307(3) 0.1277(3) 0.1889(2) 0.0345(9) Uani 1 1 d . . .
C19 C 0.1722(3) 0.1000(3) 0.1823(3) 0.0382(10) Uani 1 1 d . . .
C12 C 0.4061(3) 0.0856(3) 0.2710(2) 0.0408(10) Uani 1 1 d . . .
H12 H 0.3457 0.0408 0.2672 0.049 Uiso 1 1 calc R U .
C44 C -0.0320(3) 0.4362(3) 1.0673(3) 0.0464(11) Uani 1 1 d . . .
O16 O 0.1513(3) 0.1056(2) 0.8233(2) 0.0777(12) Uani 1 1 d . . .
C11 C 0.4584(3) 0.0166(3) 0.3444(3) 0.0411(10) Uani 1 1 d . . .
C2 C 0.7133(3) 0.1649(3) 0.4836(3) 0.0414(10) Uani 1 1 d . . .
C24 C 0.2214(3) 0.0496(4) -0.0238(3) 0.0547(13) Uani 1 1 d . . .
O8 O 0.0176(2) 0.0604(4) 0.1769(2) 0.1091(16) Uani 1 1 d . U .
O10 O 0.2826(3) 0.0468(5) -0.0577(2) 0.130(2) 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 0.0181 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'
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
O3 Zn1 O3 180.0 2_656 .
O3 Zn1 O6 84.55(13) 2_656 2_656
O3 Zn1 O6 95.45(13) . 2_656
O3 Zn1 O6 95.45(13) 2_656 .
O3 Zn1 O6 84.55(13) . .
O6 Zn1 O6 180.0 2_656 .
O3 Zn1 O1 92.12(10) 2_656 2_656
O3 Zn1 O1 87.88(10) . 2_656
O6 Zn1 O1 92.75(11) 2_656 2_656
O6 Zn1 O1 87.25(11) . 2_656
O3 Zn1 O1 87.88(10) 2_656 .
O3 Zn1 O1 92.12(10) . .
O6 Zn1 O1 87.26(11) 2_656 .
O6 Zn1 O1 92.74(11) . .
O1 Zn1 O1 180.0 2_656 .
O19 Zn2 O5 109.19(13) 1_544 .
O19 Zn2 O4 123.01(12) 1_544 2_656
O5 Zn2 O4 107.11(12) . 2_656
O19 Zn2 O1 106.36(11) 1_544 2_656
O5 Zn2 O1 111.95(12) . 2_656
O4 Zn2 O1 98.75(11) 2_656 2_656
O23 Zn3 O15 112.37(12) 1_655 2_656
O23 Zn3 O14 103.52(11) 1_655 .
O15 Zn3 O14 103.73(13) 2_656 .
O23 Zn3 O7 106.86(12) 1_655 1_655
O15 Zn3 O7 111.78(14) 2_656 1_655
O14 Zn3 O7 118.42(14) . 1_655
O8 Zn4 O9 96.62(17) 1_655 2_655
O8 Zn4 O13 120.58(17) 1_655 .
O9 Zn4 O13 129.12(15) 2_655 .
O8 Zn4 O16 103.6(2) 1_655 2_656
O9 Zn4 O16 102.23(17) 2_655 2_656
O13 Zn4 O16 101.15(17) . 2_656
C1 O1 Zn2 120.7(2) . 2_656
C1 O1 Zn1 121.5(2) . .
Zn2 O1 Zn1 103.26(12) 2_656 .
C25 O4 Zn2 123.1(2) . 2_656
C25 O3 Zn1 138.1(2) . .
C5 O14 Zn3 134.3(3) . .
C29 O23 Zn3 115.1(2) . 1_455
C5 O13 Zn4 134.6(3) . .
C20 O7 Zn3 127.4(3) . 1_455
O2 C1 O1 123.5(4) . .
O2 C1 C2 120.4(4) . .
O1 C1 C2 116.0(3) . .
O11 C16 O12 123.1(4) . .
O11 C16 C14 123.5(4) . .
O12 C16 C14 113.4(4) . .
C11 O6 Zn1 137.9(3) . .
C48 O19 Zn2 107.6(3) . 1_566
C11 O5 Zn2 121.7(3) . .
C26 C27 C28 119.6(3) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C32 C31 C30 119.4(3) . .
C32 C31 C33 119.3(3) . .
C30 C31 C33 121.3(3) . .
C17 C18 C19 121.6(4) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C35 O15 Zn3 135.6(3) . 2_656
C33 C34 C36 120.3(4) . .
C33 C34 C35 122.3(3) . .
C36 C34 C35 117.3(4) . .
O14 C5 O13 125.2(4) . .
O14 C5 C4 118.2(4) . .
O13 C5 C4 116.6(3) . .
C31 C30 C28 120.9(3) . .
C31 C30 H30 119.5 . .
C28 C30 H30 119.5 . .
O3 C25 O4 124.9(3) . .
O3 C25 C26 117.1(3) . .
O4 C25 C26 117.8(3) . .
O21 C40 O22 122.4(4) . .
O21 C40 C38 121.0(4) . .
O22 C40 C38 116.6(4) . .
C40 O22 H22A 109.5 . .
C44 O18 H18A 109.5 . .
C42 C41 C47 118.3(3) . .
C42 C41 C37 119.9(3) . .
C47 C41 C37 121.7(3) . .
C31 C32 C26 120.4(3) . .
C31 C32 H32 119.8 . .
C26 C32 H32 119.8 . .
C24 O9 Zn4 124.1(3) . 2_655
C34 C33 C39 118.3(3) . .
C34 C33 C31 122.1(4) . .
C39 C33 C31 119.6(4) . .
C4 C3 C2 119.4(4) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C41 C47 C46 120.8(4) . .
C41 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C22 C23 C17 119.8(4) . .
C22 C23 H23 120.1 . .
C17 C23 H23 120.1 . .
O8 C20 O7 125.6(4) . .
O8 C20 C19 116.2(4) . .
O7 C20 C19 118.2(3) . .
O20 C48 O19 122.4(4) . .
O20 C48 C46 121.0(4) . .
O19 C48 C46 116.6(4) . .
O24 C29 O23 123.3(4) . .
O24 C29 C28 120.2(4) . .
O23 C29 C28 116.5(3) . .
C16 O12 H12A 109.5 . .
C37 C36 C34 121.3(4) . .
C37 C36 H36 119.4 . .
C34 C36 H36 119.4 . .
C27 C26 C32 120.0(3) . .
C27 C26 C25 120.1(3) . .
C32 C26 C25 119.9(3) . .
C13 C14 C15 119.0(4) . .
C13 C14 C16 122.4(3) . .
C15 C14 C16 118.6(4) . .
O16 C35 O15 125.8(4) . .
O16 C35 C34 118.0(4) . .
O15 C35 C34 116.2(4) . .
C47 C46 C45 120.4(3) . .
C47 C46 C48 119.0(4) . .
C45 C46 C48 120.6(3) . .
C15 C9 C10 119.0(4) . .
C15 C9 C7 121.0(4) . .
C10 C9 C7 120.0(4) . .
C38 C37 C36 118.4(3) . .
C38 C37 C41 125.0(4) . .
C36 C37 C41 116.5(4) . .
C7 C6 C4 121.6(4) . .
C7 C6 H6 119.2 . .
C4 C6 H6 119.2 . .
C9 C15 C14 121.5(4) . .
C9 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C19 C21 C22 120.5(4) . .
C19 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C37 C38 C39 120.5(4) . .
C37 C38 C40 123.1(3) . .
C39 C38 C40 116.3(4) . .
C38 C39 C33 121.2(4) . .
C38 C39 H39 119.4 . .
C33 C39 H39 119.4 . .
C3 C4 C6 119.6(4) . .
C3 C4 C5 119.2(4) . .
C6 C4 C5 120.4(4) . .
C6 C7 C8 117.8(4) . .
C6 C7 C9 122.6(4) . .
C8 C7 C9 118.8(4) . .
C46 C45 C43 119.2(3) . .
C46 C45 H45 120.4 . .
C43 C45 H45 120.4 . .
C23 C22 C21 120.0(4) . .
C23 C22 C24 120.2(4) . .
C21 C22 C24 119.7(4) . .
C12 C13 C14 118.6(4) . .
C12 C13 C17 116.8(4) . .
C14 C13 C17 124.5(4) . .
C30 C28 C27 119.6(3) . .
C30 C28 C29 119.8(3) . .
C27 C28 C29 120.5(3) . .
C2 C8 C7 121.9(4) . .
C2 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C45 C43 C42 119.2(4) . .
C45 C43 C44 123.3(4) . .
C42 C43 C44 117.5(4) . .
C9 C10 C12 119.0(4) . .
C9 C10 C11 124.4(4) . .
C12 C10 C11 116.4(4) . .
C41 C42 C43 122.0(4) . .
C41 C42 H42 119.0 . .
C43 C42 H42 119.0 . .
C18 C17 C23 119.2(3) . .
C18 C17 C13 119.3(3) . .
C23 C17 C13 121.0(4) . .
C21 C19 C18 118.8(4) . .
C21 C19 C20 120.1(3) . .
C18 C19 C20 120.9(4) . .
C13 C12 C10 122.8(4) . .
C13 C12 H12 118.6 . .
C10 C12 H12 118.6 . .
O17 C44 O18 124.5(4) . .
O17 C44 C43 122.6(4) . .
O18 C44 C43 112.8(4) . .
C35 O16 Zn4 135.4(3) . 2_656
O5 C11 O6 125.2(4) . .
O5 C11 C10 114.3(4) . .
O6 C11 C10 120.5(4) . .
C8 C2 C3 119.4(4) . .
C8 C2 C1 119.0(4) . .
C3 C2 C1 121.3(4) . .
O10 C24 O9 122.7(5) . .
O10 C24 C22 120.4(4) . .
O9 C24 C22 116.9(4) . .
C20 O8 Zn4 144.0(4) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.978(3) 2_656
Zn1 O3 1.978(3) .
Zn1 O6 2.101(3) 2_656
Zn1 O6 2.101(3) .
Zn1 O1 2.201(3) 2_656
Zn1 O1 2.201(3) .
Zn2 O19 1.947(3) 1_544
Zn2 O5 1.959(3) .
Zn2 O4 1.963(2) 2_656
Zn2 O1 1.984(3) 2_656
Zn3 O23 1.932(2) 1_655
Zn3 O15 1.940(3) 2_656
Zn3 O14 1.949(3) .
Zn3 O7 1.951(3) 1_655
Zn4 O8 1.888(3) 1_655
Zn4 O9 1.908(3) 2_655
Zn4 O13 1.916(3) .
Zn4 O16 1.984(3) 2_656
O1 C1 1.297(4) .
O1 Zn2 1.984(3) 2_656
O4 C25 1.262(4) .
O4 Zn2 1.964(2) 2_656
O3 C25 1.261(4) .
O14 C5 1.251(4) .
O23 C29 1.273(5) .
O23 Zn3 1.932(2) 1_455
O13 C5 1.257(5) .
O7 C20 1.230(5) .
O7 Zn3 1.951(3) 1_455
C1 O2 1.221(4) .
C1 C2 1.483(6) .
C16 O11 1.203(5) .
C16 O12 1.307(5) .
C16 C14 1.483(6) .
O24 C29 1.244(5) .
O6 C11 1.259(5) .
O19 C48 1.279(5) .
O19 Zn2 1.947(3) 1_566
O20 C48 1.227(5) .
O5 C11 1.250(5) .
C27 C26 1.384(5) .
C27 C28 1.391(5) .
C27 H27 0.9500 .
C31 C32 1.376(5) .
C31 C30 1.380(5) .
C31 C33 1.502(5) .
C18 C17 1.372(5) .
C18 C19 1.396(5) .
C18 H18 0.9500 .
O15 C35 1.251(5) .
O15 Zn3 1.940(3) 2_656
C34 C33 1.396(5) .
C34 C36 1.397(5) .
C34 C35 1.496(6) .
C5 C4 1.488(5) .
C30 C28 1.385(5) .
C30 H30 0.9500 .
C25 C26 1.499(5) .
O21 C40 1.250(5) .
C40 O22 1.253(5) .
C40 C38 1.493(6) .
O22 H22A 0.8400 .
O18 C44 1.323(5) .
O18 H18A 0.8400 .
C41 C42 1.380(5) .
C41 C47 1.388(5) .
C41 C37 1.489(5) .
C32 C26 1.395(5) .
C32 H32 0.9500 .
O9 C24 1.223(5) .
O9 Zn4 1.908(3) 2_655
C33 C39 1.401(6) .
C3 C4 1.390(6) .
C3 C2 1.407(5) .
C3 H3 0.9500 .
O17 C44 1.209(5) .
C47 C46 1.391(5) .
C47 H47 0.9500 .
C23 C22 1.384(5) .
C23 C17 1.406(5) .
C23 H23 0.9500 .
C20 O8 1.223(5) .
C20 C19 1.495(6) .
C48 C46 1.493(5) .
C29 C28 1.503(5) .
O12 H12A 0.8400 .
C36 C37 1.395(5) .
C36 H36 0.9500 .
C14 C13 1.395(5) .
C14 C15 1.414(5) .
C35 O16 1.225(5) .
C46 C45 1.394(5) .
C9 C15 1.389(6) .
C9 C10 1.393(6) .
C9 C7 1.488(5) .
C37 C38 1.393(5) .
C6 C7 1.383(5) .
C6 C4 1.394(5) .
C6 H6 0.9500 .
C15 H15 0.9500 .
C21 C19 1.383(6) .
C21 C22 1.395(6) .
C21 H21 0.9500 .
C38 C39 1.393(5) .
C39 H39 0.9500 .
C7 C8 1.394(6) .
C45 C43 1.393(5) .
C45 H45 0.9500 .
C22 C24 1.503(6) .
C13 C12 1.379(6) .
C13 C17 1.489(5) .
C8 C2 1.382(6) .
C8 H8 0.9500 .
C43 C42 1.394(5) .
C43 C44 1.504(5) .
C10 C12 1.394(5) .
C10 C11 1.517(6) .
C42 H42 0.9500 .
C12 H12 0.9500 .
O16 Zn4 1.984(3) 2_656
C24 O10 1.195(6) .
O8 Zn4 1.888(3) 1_455
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.066 0.393 0.165 2370.7 609.7
