#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:45:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179456 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/53/4335311.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_4335311
loop_
_publ_author_name
'Atanu Santra'
'Irena Senkovska'
'Stefan Kaskel'
'Parimal K. Bharadwaj'
_publ_section_title
;
 Gas Storage in a Partially Fluorinated Highly Stable Three-Dimensional
 Porous Metal-Organic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7358
_journal_page_last               7366
_journal_paper_doi               10.1021/ic302645r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C53 H22 F18 N O14 Zn4'
_chemical_formula_sum            'C53 H22 F18 N O14 Zn4'
_chemical_formula_weight         1500.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.439(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   22.530(5)
_cell_length_b                   25.597(5)
_cell_length_c                   34.009(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.51
_cell_volume                     18712(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1368
_diffrn_reflns_av_sigmaI/netI    0.1606
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            47086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       Block
_exptl_crystal_F_000             5928
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         16420
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1234P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                8653
_reflns_number_total             16420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302645r_si_002.cif
_cod_data_source_block           17mara
_cod_database_code               4335311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.40536(3) 0.02871(3) 0.19975(2) 0.0219(2) Uani 1 1 d .
Zn2 Zn 0.31870(4) -0.03676(3) 0.12655(2) 0.0287(2) Uani 1 1 d .
Zn3 Zn 0.25955(4) 0.02623(3) 0.18220(2) 0.0285(2) Uani 1 1 d .
Zn4 Zn 0.30672(4) 0.08636(3) 0.11722(2) 0.0270(2) Uani 1 1 d D
F1 F 0.6595(3) -0.1024(2) 0.26994(18) 0.098(2) Uani 1 1 d D
F2 F 0.7028(3) -0.1343(4) 0.2276(3) 0.148(4) Uani 1 1 d D
F3 F 0.6729(4) -0.1851(3) 0.2666(2) 0.150(4) Uani 1 1 d D
F4 F 0.5734(8) -0.3370(5) 0.2473(6) 0.314(10) Uani 1 1 d D
F5 F 0.5038(5) -0.2943(6) 0.1927(6) 0.332(11) Uani 1 1 d D
F6 F 0.5691(5) -0.2530(4) 0.2549(4) 0.231(6) Uani 1 1 d D
F7A F 0.0984(7) -0.2596(9) 0.0789(5) 0.186(8) Uani 0.50 1 d PDU
F7B F 0.0679(16) -0.1182(9) 0.2320(9) 0.281(14) Uiso 0.50 1 d PD
F8A F 0.1636(9) -0.3054(5) 0.1393(7) 0.223(12) Uani 0.50 1 d PD
F8B F 0.074(2) -0.1944(14) 0.2449(11) 0.33(3) Uani 0.50 1 d P
F9A F 0.2003 -0.2564 0.0978 0.231(11) Uani 0.50 1 d PDU
F9B F 0.0025(8) -0.1483(8) 0.1884(8) 0.245(14) Uani 0.50 1 d PD
F10 F 0.1610(4) -0.3410(4) 0.2517(3) 0.228(7) Uani 1 1 d D
F11 F 0.1494(7) -0.2625(6) 0.2591(4) 0.306(10) Uani 1 1 d D
F12A F 0.1888(6) -0.2726(5) 0.2364(4) 0.083(4) Uiso 0.50 1 d P
F12B F 0.1969 -0.3071 0.2061 0.137(6) Uani 0.50 1 d PDU
F13 F 0.5263(4) 0.0051(6) 0.3971(2) 0.191(6) Uani 1 1 d D
F14A F 0.4934(6) -0.0307(7) 0.4381(4) 0.139(8) Uani 0.50 1 d PD
F14B F 0.4872(6) 0.0215(6) 0.4454(4) 0.077(4) Uiso 0.50 1 d P
F15 F 0.4959(7) 0.0622(5) 0.4220(7) 0.407(16) Uani 1 1 d D
F16A F 0.3721(12) -0.1427(7) 0.4617(5) 0.215(12) Uani 0.50 1 d PD
F16B F 0.350(3) 0.1420(8) 0.4646(10) 0.54(4) Uani 0.50 1 d P
F17A F 0.3064(12) -0.1104(7) 0.4049(5) 0.221(12) Uani 0.50 1 d PD
F17B F 0.2748(11) 0.0912(13) 0.4046(8) 0.277(14) Uiso 0.50 1 d PD
F18A F 0.4132(13) -0.1043(7) 0.4203(6) 0.203(11) Uani 0.50 1 d PD
F18B F 0.3814(15) 0.1142(8) 0.4219(6) 0.49(4) Uani 0.50 1 d PD
O1 O 0.4577(2) -0.03208(18) 0.19759(14) 0.0351(12) Uani 1 1 d .
O2 O 0.3911(3) -0.08115(19) 0.15002(18) 0.0523(15) Uani 1 1 d .
O3 O 0.7094(3) -0.4127(2) 0.18250(17) 0.0497(14) Uani 1 1 d .
O4 O 0.7664(3) -0.36551(18) 0.15236(16) 0.0434(13) Uani 1 1 d .
O5 O 0.2523(2) -0.08300(19) 0.13172(16) 0.0439(13) Uani 1 1 d .
O6 O 0.2066(2) -0.0363(2) 0.17004(15) 0.0402(13) Uani 1 1 d .
O7 O -0.0434(2) -0.41173(17) 0.19690(15) 0.0392(13) Uani 1 1 d .
O8 O -0.1087(2) -0.37650(19) 0.14020(15) 0.0427(14) Uani 1 1 d .
O9 O 0.2955(3) 0.0161(2) 0.24179(16) 0.0555(16) Uani 1 1 d .
O10 O 0.3978(2) 0.02657(19) 0.25557(14) 0.0372(12) Uani 1 1 d .
O11 O 0.3171(3) 0.0367(2) 0.56988(15) 0.0468(14) Uani 1 1 d .
O12 O 0.3384(3) -0.0477(2) 0.57287(15) 0.0487(15) Uani 1 1 d .
O13 O 0.32586(19) 0.02584(15) 0.15778(12) 0.0224(9) Uani 1 1 d .
N1 N 0.2822(3) 0.1468(2) 0.07290(18) 0.0389(15) Uani 1 1 d D
C1 C 0.4430(4) -0.0709(3) 0.1752(2) 0.0354(18) Uani 1 1 d .
C2 C 0.4931(4) -0.1111(3) 0.1790(3) 0.049(2) Uani 1 1 d .
C3 C 0.5491(4) -0.1087(3) 0.2088(2) 0.0384(18) Uani 1 1 d .
H3 H 0.5576 -0.0807 0.2271 0.046 Uiso 1 1 calc R
C4 C 0.5938(3) -0.1475(3) 0.2123(2) 0.044(2) Uani 1 1 d D
C5 C 0.5828(5) -0.1897(4) 0.1860(3) 0.081(4) Uani 1 1 d D
C6 C 0.5249(6) -0.1906(5) 0.1544(5) 0.149(8) Uani 1 1 d .
H6 H 0.5165 -0.2180 0.1356 0.179 Uiso 1 1 calc R
C7 C 0.4809(6) -0.1521(5) 0.1506(4) 0.119(6) Uani 1 1 d .
H7 H 0.4435 -0.1534 0.1294 0.143 Uiso 1 1 calc R
C8 C 0.6548(5) -0.1431(4) 0.2435(3) 0.078(3) Uani 1 1 d D
C9 C 0.6247(5) -0.2339(4) 0.1865(4) 0.077(3) Uani 1 1 d D
C10 C 0.6176(5) -0.2802(4) 0.2057(4) 0.082(4) Uani 1 1 d D
C11 C 0.6535(5) -0.3233(4) 0.1994(4) 0.084(3) Uani 1 1 d .
H11 H 0.6493 -0.3548 0.2119 0.101 Uiso 1 1 calc R
C12 C 0.6927(4) -0.3215(3) 0.1770(3) 0.045(2) Uani 1 1 d .
C13 C 0.7019(5) -0.2750(3) 0.1599(3) 0.073(3) Uani 1 1 d .
H13 H 0.7306 -0.2721 0.1453 0.087 Uiso 1 1 calc R
C14 C 0.6665(5) -0.2320(4) 0.1650(4) 0.088(4) Uani 1 1 d .
H14 H 0.6720 -0.2005 0.1530 0.106 Uiso 1 1 calc R
C15 C 0.7283(4) -0.3690(3) 0.1697(2) 0.042(2) Uani 1 1 d .
C16 C 0.5625 -0.2903 0.2212 0.243(12) Uani 1 1 d DU
C17 C 0.2170(4) -0.0775(3) 0.1539(3) 0.043(2) Uani 1 1 d .
C18 C 0.1797(4) -0.1235(3) 0.1592(3) 0.050(2) Uani 1 1 d .
C19 C 0.1844(5) -0.1698(4) 0.1403(4) 0.084(3) Uani 1 1 d .
H19 H 0.2098 -0.1716 0.1233 0.101 Uiso 1 1 calc R
C20 C 0.1532(6) -0.2133(4) 0.1456(4) 0.090(4) Uani 1 1 d D
C21 C 0.1130(5) -0.2117(5) 0.1684(4) 0.086(4) Uani 1 1 d .
C22 C 0.1093(6) -0.1657(5) 0.1896(4) 0.096(4) Uani 1 1 d D
C23 C 0.1431(5) -0.1229(4) 0.1833(4) 0.082(3) Uani 1 1 d .
H23 H 0.1400 -0.0919 0.1969 0.099 Uiso 1 1 calc R
C24A C 0.1515 -0.2588 0.1140 0.136(11) Uani 0.50 1 d PDU
C24B C 0.0636 -0.1681 0.2124 0.81(18) Uani 0.50 1 d PD
C25 C 0.0725(5) -0.2573(4) 0.1705(4) 0.089(4) Uani 1 1 d .
C26 C 0.0849(4) -0.2960(4) 0.1993(4) 0.100(5) Uani 1 1 d D
C27 C 0.0444(4) -0.3350(4) 0.1991(3) 0.072(3) Uani 1 1 d .
H27 H 0.0556 -0.3614 0.2187 0.086 Uiso 1 1 calc R
C28 C -0.0134(4) -0.3361(3) 0.1699(2) 0.047(2) Uani 1 1 d .
C29 C -0.0276(5) -0.2987(4) 0.1401(4) 0.099(5) Uani 1 1 d .
H29 H -0.0654 -0.3002 0.1193 0.119 Uiso 1 1 calc R
C30 C 0.0143(5) -0.2579(4) 0.1403(4) 0.104(5) Uani 1 1 d .
H30 H 0.0035 -0.2315 0.1206 0.124 Uiso 1 1 calc R
C31 C -0.0598(3) -0.3780(2) 0.1689(2) 0.0308(16) Uani 1 1 d .
C32 C 0.1468 -0.2987 0.2268 0.157(7) Uiso 1 1 d D
C33 C 0.3493(4) 0.0190(3) 0.2655(2) 0.0394(19) Uani 1 1 d .
C34 C 0.3564(4) 0.0139(4) 0.3105(3) 0.065(3) Uani 1 1 d .
C35 C 0.4144(4) 0.0171(4) 0.3401(2) 0.056(2) Uani 1 1 d .
H35 H 0.4502 0.0221 0.3323 0.067 Uiso 1 1 calc R
C36 C 0.4180(4) 0.0128(4) 0.3808(3) 0.065(3) Uani 1 1 d .
C37 C 0.3661(5) 0.0065(6) 0.3941(3) 0.089(4) Uani 1 1 d .
C38 C 0.3087(7) -0.0015(5) 0.3642(4) 0.115(4) Uani 1 1 d U
H38 H 0.2740 -0.0102 0.3722 0.138 Uiso 1 1 calc R
C39 C 0.3033(5) 0.0034(6) 0.3218(3) 0.106(5) Uani 1 1 d .
H39 H 0.2649 -0.0003 0.3019 0.128 Uiso 1 1 calc R
C40 C 0.4782(5) 0.0113(6) 0.4111(3) 0.128(7) Uani 1 1 d D
C41 C 0.3633(5) 0.0041(5) 0.4376(3) 0.071(3) Uani 1 1 d .
C42 C 0.3647(6) -0.0442(5) 0.4567(3) 0.098(4) Uani 1 1 d D
C43 C 0.3579(5) -0.0456(5) 0.4960(3) 0.083(3) Uani 1 1 d .
H43 H 0.3621 -0.0773 0.5098 0.099 Uiso 1 1 calc R
C44 C 0.3451(4) -0.0015(4) 0.5150(2) 0.052(2) Uani 1 1 d .
C45 C 0.3441(5) 0.0454(4) 0.4954(3) 0.072(3) Uani 1 1 d .
H45 H 0.3360 0.0760 0.5076 0.087 Uiso 1 1 calc R
C46 C 0.3554(6) 0.0472(5) 0.4564(3) 0.088(4) Uani 1 1 d .
C47 C 0.3332(4) -0.0051(3) 0.5553(2) 0.043(2) Uani 1 1 d .
C48A C 0.3635(12) -0.0963(8) 0.4374(8) 0.164(14) Uani 0.50 1 d PDU
C48B C 0.3344 0.0930 0.4400 0.191(17) Uiso 0.50 1 d PD
C49 C 0.3254(8) 0.1706(7) 0.0608(6) 0.38(2) Uani 1 1 d D
H49 H 0.3666 0.1605 0.0725 0.452 Uiso 1 1 calc R
C50 C 0.3123(7) 0.2103(7) 0.0311(6) 0.33(2) Uani 1 1 d D
H50 H 0.3445 0.2240 0.0224 0.395 Uiso 1 1 calc R
C51 C 0.2566(3) 0.2286(3) 0.0155(2) 0.0360(18) Uani 1 1 d D
C52 C 0.2148(6) 0.2042(7) 0.0287(6) 0.278(16) Uani 1 1 d D
H52 H 0.1733 0.2116 0.0151 0.334 Uiso 1 1 calc R
C53 C 0.2267(6) 0.1688(6) 0.0607(5) 0.199(11) Uani 1 1 d D
H53 H 0.1965 0.1606 0.0733 0.238 Uiso 1 1 calc R
O1W O 0.2163(3) 0.0469(2) 0.09128(17) 0.0565(16) Uani 1 1 d D
H1W1 H 0.2232 0.0141 0.0959 0.25(9) Uiso 1 1 d D
H2W2 H 0.1937 0.0704 0.0953 0.02(2) Uiso 1 1 d 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'
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'
F F 0.0171 0.0103 '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
O13 Zn1 O7 115.44(18) . 3
O13 Zn1 O10 112.66(19) . .
O7 Zn1 O10 107.3(2) 3 .
O13 Zn1 O1 112.11(17) . .
O7 Zn1 O1 104.4(2) 3 .
O10 Zn1 O1 104.0(2) . .
O13 Zn1 Zn2 34.49(12) . .
O7 Zn1 Zn2 128.23(14) 3 .
O10 Zn1 Zn2 122.59(15) . .
O1 Zn1 Zn2 77.64(13) . .
O13 Zn1 Zn3 34.58(12) . .
O7 Zn1 Zn3 127.58(15) 3 .
O10 Zn1 Zn3 78.15(14) . .
O1 Zn1 Zn3 125.32(14) . .
Zn2 Zn1 Zn3 58.42(3) . .
O13 Zn2 O11 122.24(19) . 6
O13 Zn2 O2 110.0(2) . .
O11 Zn2 O2 100.0(2) 6 .
O13 Zn2 O5 113.5(2) . .
O11 Zn2 O5 107.8(2) 6 .
O2 Zn2 O5 100.3(2) . .
O13 Zn2 Zn3 36.41(12) . .
O11 Zn2 Zn3 137.45(17) 6 .
O2 Zn2 Zn3 121.10(17) . .
O5 Zn2 Zn3 77.17(15) . .
O13 Zn2 Zn1 35.03(12) . .
O11 Zn2 Zn1 127.97(16) 6 .
O2 Zn2 Zn1 75.07(15) . .
O5 Zn2 Zn1 124.13(16) . .
Zn3 Zn2 Zn1 60.98(3) . .
O13 Zn3 O3 122.7(2) . 3_455
O13 Zn3 O9 108.3(2) . .
O3 Zn3 O9 99.4(2) 3_455 .
O13 Zn3 O6 114.06(19) . .
O3 Zn3 O6 110.0(2) 3_455 .
O9 Zn3 O6 98.4(2) . .
O13 Zn3 Zn2 36.14(12) . .
O3 Zn3 Zn2 142.14(17) 3_455 .
O9 Zn3 Zn2 116.44(18) . .
O6 Zn3 Zn2 77.94(15) . .
O13 Zn3 Zn4 38.90(12) . .
O3 Zn3 Zn4 85.91(17) 3_455 .
O9 Zn3 Zn4 132.26(16) . .
O6 Zn3 Zn4 124.42(15) . .
Zn2 Zn3 Zn4 61.44(3) . .
O13 Zn3 Zn1 34.86(12) . .
O3 Zn3 Zn1 124.05(17) 3_455 .
O9 Zn3 Zn1 73.94(16) . .
O6 Zn3 Zn1 125.98(15) . .
Zn2 Zn3 Zn1 60.60(3) . .
Zn4 Zn3 Zn1 64.49(2) . .
O13 Zn4 O8 96.32(18) . 3
O13 Zn4 O12 94.58(18) . 6
O8 Zn4 O12 90.9(2) 3 6
O13 Zn4 O4 95.78(18) . 3_455
O8 Zn4 O4 91.3(2) 3 3_455
O12 Zn4 O4 169.1(2) 6 3_455
O13 Zn4 N1 176.6(2) . .
O8 Zn4 N1 87.0(2) 3 .
O12 Zn4 N1 84.6(2) 6 .
O4 Zn4 N1 84.9(2) 3_455 .
O13 Zn4 O1W 84.58(19) . .
O8 Zn4 O1W 178.8(2) 3 .
O12 Zn4 O1W 88.2(2) 6 .
O4 Zn4 O1W 89.5(2) 3_455 .
N1 Zn4 O1W 92.1(2) . .
O13 Zn4 Zn3 36.27(12) . .
O8 Zn4 Zn3 115.47(14) 3 .
O12 Zn4 Zn3 122.42(14) 6 .
O4 Zn4 Zn3 65.84(14) 3_455 .
N1 Zn4 Zn3 142.35(17) . .
O1W Zn4 Zn3 65.73(15) . .
F12A F11 C32 47.5(7) . .
C32 F12A F11 69.0(9) . .
C32 F12A F12B 72.4(7) . .
F11 F12A F12B 141.3(12) . .
F12A F12B C32 45.0(5) . .
F14B F14A C40 49.4(8) . .
C40 F14B F15 66.0(12) . .
C40 F14B F14A 65.9(11) . .
F15 F14B F14A 126.7(16) . .
F14B F15 C40 49.8(8) . .
C1 O1 Zn1 127.4(5) . .
C1 O2 Zn2 130.8(5) . .
C15 O3 Zn3 116.0(5) . 3_545
C15 O4 Zn4 137.9(5) . 3_545
C17 O5 Zn2 128.6(5) . .
C17 O6 Zn3 127.0(5) . .
C31 O7 Zn1 122.4(4) . 3_445
C31 O8 Zn4 142.2(4) . 3_445
C33 O9 Zn3 133.1(5) . .
C33 O10 Zn1 127.1(5) . .
C47 O11 Zn2 117.9(4) . 6_556
C47 O12 Zn4 139.6(5) . 6_556
Zn2 O13 Zn3 107.5(2) . .
Zn2 O13 Zn1 110.48(19) . .
Zn3 O13 Zn1 110.6(2) . .
Zn2 O13 Zn4 107.33(19) . .
Zn3 O13 Zn4 104.83(18) . .
Zn1 O13 Zn4 115.7(2) . .
C49 N1 C53 115.2(10) . .
C49 N1 Zn4 120.1(7) . .
C53 N1 Zn4 123.8(7) . .
O1 C1 O2 127.6(7) . .
O1 C1 C2 116.3(7) . .
O2 C1 C2 116.1(6) . .
C3 C2 C7 119.7(8) . .
C3 C2 C1 122.4(7) . .
C7 C2 C1 117.9(7) . .
C2 C3 C4 120.9(7) . .
C5 C4 C3 121.3(7) . .
C5 C4 C8 118.5(7) . .
C3 C4 C8 120.2(7) . .
C4 C5 C6 116.8(8) . .
C4 C5 C9 127.4(9) . .
C6 C5 C9 115.9(9) . .
C7 C6 C5 122.1(9) . .
C6 C7 C2 119.1(10) . .
F3 C8 F1 106.3(8) . .
F3 C8 F2 103.3(9) . .
F1 C8 F2 102.7(8) . .
F3 C8 C4 115.1(9) . .
F1 C8 C4 114.1(7) . .
F2 C8 C4 114.1(9) . .
C14 C9 C10 118.8(8) . .
C14 C9 C5 121.0(11) . .
C10 C9 C5 119.9(11) . .
C9 C10 C11 116.1(9) . .
C9 C10 C16 122.3(8) . .
C11 C10 C16 119.0(9) . .
C12 C11 C10 124.6(10) . .
C11 C12 C13 119.0(8) . .
C11 C12 C15 122.9(8) . .
C13 C12 C15 118.2(8) . .
C12 C13 C14 117.8(10) . .
C9 C14 C13 123.6(11) . .
O4 C15 O3 125.8(7) . .
O4 C15 C12 121.4(7) . .
O3 C15 C12 112.7(7) . .
F5 C16 F6 116.5(7) . .
F5 C16 F4 108.4(10) . .
F6 C16 F4 95.7(9) . .
F5 C16 C10 118.7(9) . .
F6 C16 C10 105.0(6) . .
F4 C16 C10 110.2(7) . .
O6 C17 O5 126.7(7) . .
O6 C17 C18 115.5(8) . .
O5 C17 C18 117.6(8) . .
C23 C18 C19 116.7(9) . .
C23 C18 C17 122.9(9) . .
C19 C18 C17 120.3(9) . .
C20 C19 C18 122.4(11) . .
C21 C20 C19 120.6(11) . .
C21 C20 C24A 121.9(9) . .
C19 C20 C24A 115.1(10) . .
C20 C21 C22 118.4(9) . .
C20 C21 C25 121.6(13) . .
C22 C21 C25 119.9(12) . .
C23 C22 C21 117.7(10) . .
C23 C22 C24B 128.3(12) . .
C21 C22 C24B 113.6(9) . .
C18 C23 C22 123.9(11) . .
F9A C24A F7A 103.8(9) . .
F9A C24A F8A 104.2(7) . .
F7A C24A F8A 116.7(12) . .
F9A C24A C20 112.5(4) . .
F7A C24A C20 115.3(10) . .
F8A C24A C20 104.0(9) . .
F8B C24B F7B 95.7(17) . .
F8B C24B F9B 125(2) . .
F7B C24B F9B 82.7(15) . .
F8B C24B C22 121(2) . .
F7B C24B C22 104.5(14) . .
F9B C24B C22 112.5(11) . .
C26 C25 C30 117.8(9) . .
C26 C25 C21 127.2(9) . .
C30 C25 C21 115.0(9) . .
C27 C26 C25 122.7(8) . .
C27 C26 C32 119.5(8) . .
C25 C26 C32 117.1(8) . .
C26 C27 C28 120.6(8) . .
C29 C28 C27 118.7(8) . .
C29 C28 C31 118.9(7) . .
C27 C28 C31 122.4(7) . .
C28 C29 C30 120.8(9) . .
C25 C30 C29 119.3(9) . .
O8 C31 O7 127.7(6) . .
O8 C31 C28 116.7(6) . .
O7 C31 C28 115.6(6) . .
F12A C32 F10 105.9(7) . .
F12A C32 F11 63.5(9) . .
F10 C32 F11 95.3(8) . .
F12A C32 C26 137.1(7) . .
F10 C32 C26 116.7(5) . .
F11 C32 C26 106.2(8) . .
F12A C32 F12B 62.5(7) . .
F10 C32 F12B 96.2(6) . .
F11 C32 F12B 125.9(8) . .
C26 C32 F12B 114.9(6) . .
O9 C33 O10 126.6(7) . .
O9 C33 C34 116.3(7) . .
O10 C33 C34 117.1(7) . .
C39 C34 C35 120.7(8) . .
C39 C34 C33 117.6(8) . .
C35 C34 C33 121.6(8) . .
C36 C35 C34 119.0(8) . .
C35 C36 C37 122.8(8) . .
C35 C36 C40 118.9(9) . .
C37 C36 C40 118.2(9) . .
C36 C37 C38 117.8(10) . .
C36 C37 C41 128.0(9) . .
C38 C37 C41 114.1(10) . .
C37 C38 C39 120.4(13) . .
C34 C39 C38 118.7(10) . .
F14B C40 F13 118.7(13) . .
F14B C40 F15 64.2(13) . .
F13 C40 F15 90.5(13) . .
F14B C40 F14A 64.8(10) . .
F13 C40 F14A 94.6(12) . .
F15 C40 F14A 124.1(14) . .
F14B C40 C36 124.0(12) . .
F13 C40 C36 116.5(9) . .
F15 C40 C36 107.4(12) . .
F14A C40 C36 119.2(11) . .
C46 C41 C42 120.5(9) . .
C46 C41 C37 119.7(11) . .
C42 C41 C37 119.6(11) . .
C43 C42 C41 118.5(11) . .
C43 C42 C48A 114.1(15) . .
C41 C42 C48A 126.7(13) . .
C44 C43 C42 122.0(11) . .
C45 C44 C43 117.9(9) . .
C45 C44 C47 121.6(8) . .
C43 C44 C47 120.4(8) . .
C44 C45 C46 120.0(10) . .
C41 C46 C48B 128.5(10) . .
C41 C46 C45 120.8(10) . .
C48B C46 C45 106.3(9) . .
O12 C47 O11 123.5(7) . .
O12 C47 C44 119.2(8) . .
O11 C47 C44 117.3(7) . .
F18A C48A F16A 97.4(17) . .
F18A C48A F17A 106(2) . .
F16A C48A F17A 99.7(17) . .
F18A C48A C42 113.4(17) . .
F16A C48A C42 121(2) . .
F17A C48A C42 116.8(17) . .
C46 C48B F18B 106.9(13) . .
C46 C48B F16B 120.9(15) . .
F18B C48B F16B 81.0(15) . .
C46 C48B F17B 115.4(14) . .
F18B C48B F17B 104.8(15) . .
F16B C48B F17B 119(2) . .
N1 C49 C50 123.0(15) . .
C51 C50 C49 121.8(15) . .
C50 C51 C52 113.3(9) . .
C50 C51 C51 121.3(10) . 7
C52 C51 C51 125.4(9) . 7
C51 C52 C53 126.2(11) . .
N1 C53 C52 118.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 1.928(4) .
Zn1 O7 1.933(4) 3
Zn1 O10 1.957(5) .
Zn1 O1 1.967(4) .
Zn1 Zn2 3.1469(11) .
Zn1 Zn3 3.1588(13) .
Zn2 O13 1.902(4) .
Zn2 O11 1.917(5) 6
Zn2 O2 1.951(5) .
Zn2 O5 1.957(5) .
Zn2 Zn3 3.0771(12) .
Zn3 O13 1.915(4) .
Zn3 O3 1.931(5) 3_455
Zn3 O9 1.961(5) .
Zn3 O6 1.964(5) .
Zn3 Zn4 3.1288(11) .
Zn4 O13 2.033(4) .
Zn4 O8 2.063(5) 3
Zn4 O12 2.099(5) 6
Zn4 O4 2.103(5) 3_455
Zn4 N1 2.115(6) .
Zn4 O1W 2.207(5) .
F1 C8 1.359(9) .
F2 C8 1.366(11) .
F3 C8 1.320(10) .
F4 C16 1.466(13) .
F5 C16 1.391(11) .
F6 C16 1.463(9) .
F7A C24A 1.415(12) .
F7B C24B 1.431(18) .
F8A C24A 1.449(15) .
F8B C24B 1.26(4) .
F9A C24A 1.3707(2) .
F9B C24B 1.464(18) .
F10 C32 1.353(7) .
F11 F12A 1.365(19) .
F11 C32 1.424(11) .
F12A C32 1.124(13) .
F12A F12B 1.409(14) .
F12B C32 1.5140(2) .
F13 C40 1.317(11) .
F14A F14B 1.375(19) .
F14A C40 1.388(14) .
F14B C40 1.154(16) .
F14B F15 1.36(2) .
F15 C40 1.380(14) .
F16A C48A 1.425(18) .
F16B C48B 1.49(3) .
F17A C48A 1.468(18) .
F17B C48B 1.512(17) .
F18A C48A 1.423(18) .
F18B C48B 1.478(18) .
O1 C1 1.237(8) .
O2 C1 1.253(8) .
O3 C15 1.317(9) .
O3 Zn3 1.931(5) 3_545
O4 C15 1.182(9) .
O4 Zn4 2.103(5) 3_545
O5 C17 1.257(9) .
O6 C17 1.243(9) .
O7 C31 1.257(8) .
O7 Zn1 1.933(4) 3_445
O8 C31 1.234(8) .
O8 Zn4 2.063(5) 3_445
O9 C33 1.241(8) .
O10 C33 1.251(9) .
O11 C47 1.276(9) .
O11 Zn2 1.917(5) 6_556
O12 C47 1.232(9) .
O12 Zn4 2.099(5) 6_556
N1 C49 1.315(15) .
N1 C53 1.319(12) .
C1 C2 1.503(10) .
C2 C3 1.363(10) .
C2 C7 1.396(12) .
C3 C4 1.395(10) .
C4 C5 1.377(11) .
C4 C8 1.466(10) .
C5 C6 1.421(14) .
C5 C9 1.470(11) .
C6 C7 1.376(14) .
C9 C14 1.355(16) .
C9 C10 1.386(14) .
C10 C11 1.420(12) .
C10 C16 1.509(9) .
C11 C12 1.329(13) .
C12 C13 1.368(12) .
C12 C15 1.516(10) .
C13 C14 1.401(12) .
C17 C18 1.490(10) .
C18 C23 1.327(13) .
C18 C19 1.366(13) .
C19 C20 1.357(13) .
C20 C21 1.356(16) .
C20 C24A 1.576(12) .
C21 C22 1.397(17) .
C21 C25 1.498(13) .
C22 C23 1.388(14) .
C22 C24B 1.464(11) .
C25 C26 1.362(13) .
C25 C30 1.401(13) .
C26 C27 1.351(11) .
C26 C32 1.429(8) .
C27 C28 1.382(11) .
C28 C29 1.362(11) .
C28 C31 1.490(10) .
C29 C30 1.407(12) .
C33 C34 1.495(11) .
C34 C39 1.388(13) .
C34 C35 1.393(12) .
C35 C36 1.368(11) .
C36 C37 1.385(13) .
C36 C40 1.438(14) .
C37 C38 1.399(15) .
C37 C41 1.501(12) .
C38 C39 1.417(15) .
C41 C46 1.314(14) .
C41 C42 1.391(15) .
C42 C43 1.390(13) .
C42 C48A 1.483(17) .
C43 C44 1.373(13) .
C44 C45 1.367(12) .
C44 C47 1.480(10) .
C45 C46 1.424(14) .
C46 C48B 1.323(11) .
C49 C50 1.400(13) .
C50 C51 1.295(14) .
C51 C52 1.314(13) .
C51 C51 1.490(13) 7
C52 C53 1.380(12) .
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 -0.015 0.451 -0.007 9195.8 1055
