#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:42:10 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/72/7227242.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_7227242
loop_
_publ_author_name
'Li, Qipeng'
'Luo, Jiagang'
'Wang, Lei'
'Qi, Cen'
'Yang, Yongsheng'
'Zhang, Xinjun'
'Qian, Jinjie'
_publ_section_title
;
 Two cage-based zinc-tetracarboxylate frameworks with white-light emission
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              214
_journal_paper_doi               10.1039/C6CE02281B
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C32 H20 N4 O20 Zn4'
_chemical_formula_weight         1042.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-29 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   38.569(9)
_cell_length_b                   38.569(9)
_cell_length_c                   28.647(9)
_cell_measurement_reflns_used    22908
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6336
_cell_measurement_theta_min      2.1504
_cell_volume                     36905(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66016
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8673
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9360
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.6000
_exptl_crystal_size_min          0.5000
_platon_squeeze_details
;
;
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         14309
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1307
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.3685P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4007
_refine_ls_wR_factor_ref         0.4265
_reflns_number_gt                10914
_reflns_number_total             14309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02281b2.cif
_cod_data_source_block           FJI-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227241--7227242.cif.
;
_cod_original_cell_volume        36906(17)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7227242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.28056(2) 0.24205(2) 0.45337(3) 0.0417(3) Uani 1 1 d D
Zn2 Zn -0.26135(2) 0.21700(2) 0.54392(3) 0.0409(3) Uani 1 1 d D
Zn3 Zn -0.03034(2) 0.23275(2) 0.54976(3) 0.0398(3) Uani 1 1 d D
Zn4 Zn 0.01533(2) 0.25878(2) 0.46014(3) 0.0393(3) Uani 1 1 d D
C1 C -0.1582(2) 0.2618(2) 0.4562(3) 0.0500(17) Uani 1 1 d .
C2 C -0.1502(3) 0.2786(4) 0.4123(3) 0.085(4) Uani 1 1 d .
H2A H -0.1696 0.2826 0.3966 0.102 Uiso 1 1 calc R
C3 C -0.1147(3) 0.2894(3) 0.3914(3) 0.067(2) Uani 1 1 d .
C4 C -0.0858(2) 0.2842(3) 0.4131(3) 0.063(2) Uani 1 1 d .
H4A H -0.0613 0.2915 0.3976 0.076 Uiso 1 1 calc R
C5 C -0.0926(2) 0.2680(3) 0.4585(3) 0.0534(19) Uani 1 1 d .
C6 C -0.1299(2) 0.2570(3) 0.4796(3) 0.057(2) Uani 1 1 d .
H6A H -0.1354 0.2462 0.5102 0.068 Uiso 1 1 calc R
C7 C -0.1977(3) 0.2491(3) 0.4772(3) 0.064(2) Uani 1 1 d .
C8 C -0.0633(2) 0.2596(3) 0.4817(3) 0.060(2) Uani 1 1 d .
C9 C -0.0707(3) 0.3383(4) 0.2854(4) 0.080(3) Uani 1 1 d .
C10 C -0.0986(3) 0.3449(3) 0.2636(3) 0.068(3) Uani 1 1 d .
H10A H -0.1236 0.3368 0.2781 0.081 Uiso 1 1 calc R
C11 C -0.0899(2) 0.3639(3) 0.2189(3) 0.058(2) Uani 1 1 d .
C12 C -0.0539(2) 0.3749(3) 0.1993(3) 0.0514(18) Uani 1 1 d .
H12A H -0.0484 0.3864 0.1690 0.062 Uiso 1 1 calc R
C13 C -0.0244(3) 0.3700(3) 0.2222(3) 0.063(2) Uani 1 1 d .
C14 C -0.0336(3) 0.3511(3) 0.2646(3) 0.070(3) Uani 1 1 d .
H14A H -0.0144 0.3467 0.2802 0.084 Uiso 1 1 calc R
C15 C -0.1201(2) 0.3708(2) 0.1967(2) 0.0430(15) Uani 1 1 d .
C16 C 0.0161(2) 0.3839(3) 0.2012(3) 0.055(2) Uani 1 1 d .
C17 C -0.0805(2) 0.1369(2) 0.4487(3) 0.056(2) Uani 1 1 d .
C18 C -0.0724(3) 0.1275(3) 0.4070(4) 0.086(4) Uani 1 1 d .
H18A H -0.0480 0.1458 0.3922 0.103 Uiso 1 1 calc R
C19 C -0.0986(3) 0.0916(3) 0.3839(4) 0.086(4) Uani 1 1 d .
C20 C -0.1356(3) 0.0666(3) 0.4019(3) 0.069(3) Uani 1 1 d .
H20A H -0.1555 0.0448 0.3844 0.083 Uiso 1 1 calc R
C21 C -0.1434(2) 0.0746(2) 0.4478(3) 0.060(2) Uani 1 1 d .
C22 C -0.1165(3) 0.1086(2) 0.4711(3) 0.057(2) Uani 1 1 d .
H22A H -0.1220 0.1132 0.5021 0.068 Uiso 1 1 calc R
C23 C -0.0526(3) 0.1745(2) 0.4716(3) 0.0557(19) Uani 1 1 d .
C24 C -0.1827(2) 0.0453(2) 0.4691(3) 0.0501(18) Uani 1 1 d .
C25 C -0.0166(3) 0.1100(3) 0.2572(3) 0.082(3) Uani 1 1 d .
H25A H 0.0042 0.1322 0.2734 0.098 Uiso 1 1 calc R
C26 C -0.0091(3) 0.0994(2) 0.2140(3) 0.061(2) Uani 1 1 d .
C27 C -0.0409(3) 0.0655(2) 0.1904(3) 0.065(2) Uani 1 1 d .
H27A H -0.0365 0.0581 0.1603 0.078 Uiso 1 1 calc R
C28 C -0.0763(3) 0.0446(3) 0.2108(3) 0.064(2) Uani 1 1 d .
C29 C -0.0850(3) 0.0536(3) 0.2546(4) 0.082(3) Uani 1 1 d .
H29A H -0.1103 0.0372 0.2689 0.099 Uiso 1 1 calc R
C30 C -0.0548(3) 0.0883(3) 0.2771(3) 0.071(3) Uani 1 1 d .
C31 C 0.0317(2) 0.1223(2) 0.1949(4) 0.061(2) Uani 1 1 d .
C32 C -0.1112(2) 0.0054(2) 0.1875(3) 0.058(2) Uani 1 1 d .
N1 N -0.1091(2) 0.3081(3) 0.3454(3) 0.080(3) Uani 1 1 d .
N2 N -0.0750(3) 0.3205(3) 0.3289(3) 0.085(3) Uani 1 1 d .
N3 N -0.0921(3) 0.0803(3) 0.3395(3) 0.102(4) Uani 1 1 d .
N4 N -0.0588(3) 0.1009(3) 0.3206(3) 0.099(3) Uani 1 1 d .
O1 O -0.22376(19) 0.2503(2) 0.4522(2) 0.0667(17) Uani 1 1 d .
O2 O -0.20582(18) 0.2337(2) 0.5186(2) 0.0680(17) Uani 1 1 d .
O3 O -0.03417(16) 0.2658(2) 0.4566(2) 0.0650(16) Uani 1 1 d .
O4 O -0.06938(17) 0.2477(2) 0.52313(19) 0.0603(15) Uani 1 1 d .
O5 O -0.14876(16) 0.36628(18) 0.22137(19) 0.0559(14) Uani 1 1 d .
O6 O -0.11279(16) 0.38497(18) 0.1564(2) 0.0626(15) Uani 1 1 d .
O7 O 0.02151(18) 0.3998(2) 0.1601(2) 0.0627(15) Uani 1 1 d .
O8 O 0.04045(17) 0.38387(19) 0.2257(2) 0.0632(16) Uani 1 1 d .
O9 O -0.02303(16) 0.20169(18) 0.44746(19) 0.0596(14) Uani 1 1 d .
O10 O -0.06182(17) 0.18077(18) 0.5125(2) 0.0678(17) Uani 1 1 d .
O11 O -0.19000(18) 0.05338(16) 0.5097(2) 0.0649(16) Uani 1 1 d .
O12 O -0.20484(18) 0.01670(15) 0.4457(2) 0.0654(17) Uani 1 1 d .
O13 O 0.05776(17) 0.14798(18) 0.2193(2) 0.0620(15) Uani 1 1 d .
O14 O 0.03725(19) 0.11451(19) 0.1527(3) 0.0779(19) Uani 1 1 d .
O15 O -0.10391(16) -0.00020(19) 0.1473(2) 0.0712(18) Uani 1 1 d .
O16 O -0.14018(16) -0.01415(18) 0.2131(2) 0.0621(15) Uani 1 1 d .
O17 O -0.2846(2) 0.2560(2) 0.38763(17) 0.0735(19) Uani 1 1 d D
H17A H -0.2691 0.2540 0.3655 0.088 Uiso 1 1 d R
H17B H -0.3018 0.2644 0.3799 0.088 Uiso 1 1 d R
O18 O -0.2566(2) 0.2036(2) 0.60928(19) 0.091(2) Uani 1 1 d D
H18B H -0.2712 0.2066 0.6318 0.109 Uiso 1 1 d R
H18C H -0.2400 0.1944 0.6166 0.109 Uiso 1 1 d R
O19 O -0.05326(17) 0.21480(19) 0.61260(16) 0.0632(16) Uani 1 1 d D
H19A H -0.0396 0.2097 0.6344 0.076 Uiso 1 1 d R
H19B H -0.0774 0.2118 0.6195 0.076 Uiso 1 1 d R
O20 O 0.03586(19) 0.2740(2) 0.39568(18) 0.0714(18) Uani 1 1 d D
H20B H 0.0193 0.2728 0.3728 0.086 Uiso 1 1 d R
H20C H 0.0617 0.2822 0.3892 0.086 Uiso 1 1 d 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
O17 Zn1 O15 103.2(3) . 5_455
O17 Zn1 O14 102.6(3) . 6_455
O15 Zn1 O14 87.8(3) 5_455 6_455
O17 Zn1 O1 99.5(3) . .
O15 Zn1 O1 157.3(3) 5_455 .
O14 Zn1 O1 86.3(3) 6_455 .
O17 Zn1 O5 99.4(3) . 17_445
O15 Zn1 O5 90.8(3) 5_455 17_445
O14 Zn1 O5 157.7(3) 6_455 17_445
O1 Zn1 O5 86.4(3) . 17_445
O17 Zn1 Zn2 167.57(19) . .
O15 Zn1 Zn2 88.23(19) 5_455 .
O14 Zn1 Zn2 82.5(2) 6_455 .
O1 Zn1 Zn2 69.29(16) . .
O5 Zn1 Zn2 75.23(15) 17_445 .
O18 Zn2 O6 103.3(3) . 17_445
O18 Zn2 O13 98.6(3) . 6_455
O6 Zn2 O13 158.0(3) 17_445 6_455
O18 Zn2 O2 101.5(3) . .
O6 Zn2 O2 88.1(3) 17_445 .
O13 Zn2 O2 88.1(3) 6_455 .
O18 Zn2 O16 98.7(3) . 5_455
O6 Zn2 O16 89.6(3) 17_445 5_455
O13 Zn2 O16 86.5(3) 6_455 5_455
O2 Zn2 O16 159.6(2) . 5_455
O18 Zn2 Zn1 168.0(3) . .
O6 Zn2 Zn1 82.82(18) 17_445 .
O13 Zn2 Zn1 75.47(17) 6_455 .
O2 Zn2 Zn1 88.91(17) . .
O16 Zn2 Zn1 70.71(16) 5_455 .
O19 Zn3 O4 100.3(2) . .
O19 Zn3 O10 100.9(3) . .
O4 Zn3 O10 85.5(3) . .
O19 Zn3 O8 103.3(2) . 6_455
O4 Zn3 O8 88.8(3) . 6_455
O10 Zn3 O8 155.7(2) . 6_455
O19 Zn3 O12 98.9(3) . 11_556
O4 Zn3 O12 160.7(2) . 11_556
O10 Zn3 O12 88.9(3) . 11_556
O8 Zn3 O12 88.7(3) 6_455 11_556
O19 Zn3 Zn4 170.89(19) . .
O4 Zn3 Zn4 88.74(15) . .
O10 Zn3 Zn4 80.97(17) . .
O8 Zn3 Zn4 75.30(16) 6_455 .
O12 Zn3 Zn4 72.13(16) 11_556 .
O9 Zn4 O20 97.2(3) . .
O9 Zn4 O7 161.1(2) . 6_455
O20 Zn4 O7 101.6(3) . 6_455
O9 Zn4 O11 90.0(3) . 11_556
O20 Zn4 O11 104.1(3) . 11_556
O7 Zn4 O11 88.2(3) 6_455 11_556
O9 Zn4 O3 84.9(3) . .
O20 Zn4 O3 100.1(3) . .
O7 Zn4 O3 89.0(3) 6_455 .
O11 Zn4 O3 155.7(3) 11_556 .
O9 Zn4 Zn3 78.27(16) . .
O20 Zn4 Zn3 169.2(2) . .
O7 Zn4 Zn3 82.79(16) 6_455 .
O11 Zn4 Zn3 85.80(18) 11_556 .
O3 Zn4 Zn3 69.92(19) . .
C6 C1 C2 120.2(7) . .
C6 C1 C7 121.2(7) . .
C2 C1 C7 118.6(7) . .
C3 C2 C1 120.1(7) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C2 C3 C4 121.5(8) . .
C2 C3 N1 115.2(7) . .
C4 C3 N1 123.2(7) . .
C3 C4 C5 119.8(7) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C6 C5 C4 117.5(7) . .
C6 C5 C8 121.1(7) . .
C4 C5 C8 121.2(7) . .
C1 C6 C5 120.8(7) . .
C1 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
O1 C7 O2 121.8(8) . .
O1 C7 C1 118.0(8) . .
O2 C7 C1 119.8(7) . .
O4 C8 O3 126.7(7) . .
O4 C8 C5 118.9(7) . .
O3 C8 C5 114.4(8) . .
C10 C9 C14 120.0(9) . .
C10 C9 N2 126.0(9) . .
C14 C9 N2 113.9(8) . .
C9 C10 C11 119.9(8) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
C12 C11 C10 118.2(7) . .
C12 C11 C15 123.2(7) . .
C10 C11 C15 118.5(7) . .
C11 C12 C13 122.5(7) . .
C11 C12 H12A 118.8 . .
C13 C12 H12A 118.8 . .
C14 C13 C12 118.1(7) . .
C14 C13 C16 119.8(7) . .
C12 C13 C16 122.1(7) . .
C13 C14 C9 121.1(8) . .
C13 C14 H14A 119.4 . .
C9 C14 H14A 119.4 . .
O6 C15 O5 125.4(6) . .
O6 C15 C11 116.9(6) . .
O5 C15 C11 117.2(6) . .
O8 C16 O7 127.2(7) . .
O8 C16 C13 116.7(7) . .
O7 C16 C13 115.4(7) . .
C18 C17 C22 118.0(7) . .
C18 C17 C23 121.2(7) . .
C22 C17 C23 120.7(7) . .
C17 C18 C19 122.8(8) . .
C17 C18 H18A 118.6 . .
C19 C18 H18A 118.6 . .
C20 C19 N3 114.1(9) . .
C20 C19 C18 120.0(8) . .
N3 C19 C18 125.4(9) . .
C19 C20 C21 117.3(8) . .
C19 C20 H20A 121.3 . .
C21 C20 H20A 121.3 . .
C22 C21 C20 121.3(7) . .
C22 C21 C24 121.3(7) . .
C20 C21 C24 117.4(7) . .
C21 C22 C17 119.6(7) . .
C21 C22 H22A 120.2 . .
C17 C22 H22A 120.2 . .
O10 C23 O9 123.3(7) . .
O10 C23 C17 117.5(7) . .
O9 C23 C17 118.5(7) . .
O12 C24 O11 126.1(7) . .
O12 C24 C21 116.9(7) . .
O11 C24 C21 117.0(7) . .
C26 C25 C30 120.1(8) . .
C26 C25 H25A 119.9 . .
C30 C25 H25A 119.9 . .
C25 C26 C27 118.9(8) . .
C25 C26 C31 118.4(8) . .
C27 C26 C31 122.7(8) . .
C28 C27 C26 119.8(8) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C27 C28 C29 123.4(8) . .
C27 C28 C32 121.5(8) . .
C29 C28 C32 115.0(8) . .
C28 C29 C30 117.5(10) . .
C28 C29 H29A 121.3 . .
C30 C29 H29A 121.3 . .
N4 C30 C25 115.4(8) . .
N4 C30 C29 124.2(9) . .
C25 C30 C29 120.1(9) . .
O13 C31 O14 124.1(8) . .
O13 C31 C26 118.3(9) . .
O14 C31 C26 117.5(8) . .
O16 C32 O15 132.0(7) . .
O16 C32 C28 114.4(7) . .
O15 C32 C28 113.6(7) . .
N2 N1 C3 113.4(7) . .
N1 N2 C9 111.8(8) . .
N4 N3 C19 118.8(8) . .
N3 N4 C30 115.6(8) . .
C7 O1 Zn1 143.0(6) . .
C7 O2 Zn2 116.4(5) . .
C8 O3 Zn4 138.6(6) . .
C8 O4 Zn3 115.8(5) . .
C15 O5 Zn1 131.6(5) . 18
C15 O6 Zn2 124.3(5) . 18
C16 O7 Zn4 122.0(5) . 8_554
C16 O8 Zn3 132.5(5) . 8_554
C23 O9 Zn4 131.9(5) . .
C23 O10 Zn3 125.1(5) . .
C24 O11 Zn4 118.8(5) . 12_556
C24 O12 Zn3 136.8(5) . 12_556
C31 O13 Zn2 135.0(6) . 8_554
C31 O14 Zn1 123.0(6) . 8_554
C32 O15 Zn1 114.5(5) . 9_444
C32 O16 Zn2 133.6(6) . 9_444
Zn1 O17 H17A 119.9 . .
Zn1 O17 H17B 120.1 . .
H17A O17 H17B 120.0 . .
Zn2 O18 H18B 119.9 . .
Zn2 O18 H18C 120.1 . .
H18B O18 H18C 120.0 . .
Zn3 O19 H19A 120.1 . .
Zn3 O19 H19B 119.9 . .
H19A O19 H19B 120.0 . .
Zn4 O20 H20B 119.7 . .
Zn4 O20 H20C 120.3 . .
H20B O20 H20C 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O17 1.986(5) .
Zn1 O15 1.995(6) 5_455
Zn1 O14 2.035(6) 6_455
Zn1 O1 2.051(6) .
Zn1 O5 2.068(5) 17_445
Zn1 Zn2 2.9880(13) .
Zn2 O18 1.975(5) .
Zn2 O6 2.017(5) 17_445
Zn2 O13 2.018(6) 6_455
Zn2 O2 2.037(5) .
Zn2 O16 2.070(5) 5_455
Zn3 O19 1.972(4) .
Zn3 O4 2.013(6) .
Zn3 O10 2.048(6) .
Zn3 O8 2.065(6) 6_455
Zn3 O12 2.069(5) 11_556
Zn3 Zn4 2.9888(13) .
Zn4 O9 1.978(6) .
Zn4 O20 1.979(5) .
Zn4 O7 2.016(6) 6_455
Zn4 O11 2.031(5) 11_556
Zn4 O3 2.060(6) .
C1 C6 1.369(11) .
C1 C2 1.380(11) .
C1 C7 1.475(11) .
C2 C3 1.354(11) .
C2 H2A 0.9500 .
C3 C4 1.377(11) .
C3 N1 1.466(10) .
C4 C5 1.409(11) .
C4 H4A 0.9500 .
C5 C6 1.415(10) .
C5 C8 1.478(10) .
C6 H6A 0.9500 .
C7 O1 1.253(10) .
C7 O2 1.295(10) .
C8 O4 1.252(11) .
C8 O3 1.253(10) .
C9 C10 1.372(12) .
C9 C14 1.392(13) .
C9 N2 1.393(13) .
C10 C11 1.429(11) .
C10 H10A 0.9500 .
C11 C12 1.352(11) .
C11 C15 1.467(10) .
C12 C13 1.407(10) .
C12 H12A 0.9500 .
C13 C14 1.368(12) .
C13 C16 1.499(10) .
C14 H14A 0.9500 .
C15 O6 1.246(9) .
C15 O5 1.247(9) .
C16 O8 1.175(10) .
C16 O7 1.295(10) .
C17 C18 1.329(12) .
C17 C22 1.421(11) .
C17 C23 1.462(10) .
C18 C19 1.404(13) .
C18 H18A 0.9500 .
C19 C20 1.364(13) .
C19 N3 1.408(12) .
C20 C21 1.415(12) .
C20 H20A 0.9500 .
C21 C22 1.371(11) .
C21 C24 1.494(10) .
C22 H22A 0.9500 .
C23 O10 1.284(10) .
C23 O9 1.297(10) .
C24 O12 1.206(9) .
C24 O11 1.272(10) .
C25 C26 1.378(12) .
C25 C30 1.401(12) .
C25 H25A 0.9500 .
C26 C27 1.438(11) .
C26 C31 1.472(12) .
C27 C28 1.323(13) .
C27 H27A 0.9500 .
C28 C29 1.390(14) .
C28 C32 1.583(11) .
C29 C30 1.416(11) .
C29 H29A 0.9500 .
C30 N4 1.372(12) .
C31 O13 1.219(10) .
C31 O14 1.289(12) .
C32 O16 1.230(10) .
C32 O15 1.230(10) .
N1 N2 1.246(11) .
N3 N4 1.248(11) .
O5 Zn1 2.068(5) 18
O6 Zn2 2.017(5) 18
O7 Zn4 2.016(6) 8_554
O8 Zn3 2.065(6) 8_554
O11 Zn4 2.031(5) 12_556
O12 Zn3 2.069(5) 12_556
O13 Zn2 2.018(6) 8_554
O14 Zn1 2.035(6) 8_554
O15 Zn1 1.995(6) 9_444
O16 Zn2 2.070(5) 9_444
O17 H17A 0.9000 .
O17 H17B 0.8999 .
O18 H18B 0.9000 .
O18 H18C 0.9001 .
O19 H19A 0.8999 .
O19 H19B 0.9000 .
O20 H20B 0.9001 .
O20 H20C 0.9000 .
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
_platon_squeeze_void_content
1 -0.010 -0.007 -0.002 24574 7414 ' '
