#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:10:59 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180469 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213885.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_7213885
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of a series of
 metal--organic frameworks constructed by
 5,5′-bis(1H-imidazol-1-yl)-2,2′-bithiophene and various
 carboxylate ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              900
_journal_paper_doi               10.1039/c3ce41966e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C41 H21 F12 N2 O8 S Zn2'
_chemical_formula_sum            'C41 H21 F12 N2 O8 S Zn2'
_chemical_formula_weight         1060.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                90.00
_cell_angle_beta                 122.460(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.330(3)
_cell_length_b                   8.1009(13)
_cell_length_c                   30.993(3)
_cell_measurement_reflns_used    7004
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.37
_cell_volume                     4518.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            28076
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.8301
_exptl_absorpt_correction_T_min  0.7284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                6588
_reflns_number_total             9981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41966e.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7213885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.58766(18) 1.0104(4) 0.65481(13) 0.0489(8) Uani 1 1 d .
C2 C 0.51082(18) 1.0040(4) 0.64503(12) 0.0484(8) Uani 1 1 d .
C3 C 0.47373(17) 0.8559(4) 0.63553(12) 0.0497(8) Uani 1 1 d .
H3 H 0.4954 0.7589 0.6336 0.060 Uiso 1 1 calc R
C4 C 0.40445(18) 0.8518(4) 0.62884(12) 0.0516(8) Uani 1 1 d .
H4 H 0.3807 0.7509 0.6239 0.062 Uiso 1 1 calc R
C5 C 0.36966(17) 0.9949(4) 0.62942(12) 0.0498(8) Uani 1 1 d .
C6 C 0.4063(2) 1.1439(4) 0.63737(17) 0.0692(11) Uani 1 1 d .
H6 H 0.3831 1.2421 0.6365 0.083 Uiso 1 1 calc R
C7 C 0.4774(2) 1.1468(4) 0.64654(17) 0.0716(11) Uani 1 1 d .
H7 H 0.5028 1.2465 0.6538 0.086 Uiso 1 1 calc R
C8 C 0.29030(18) 0.9800(4) 0.61865(13) 0.0530(8) Uani 1 1 d .
C9 C 0.2388(2) 0.9406(6) 0.56168(16) 0.0725(11) Uani 1 1 d .
C10 C 0.2629(2) 1.1388(6) 0.6296(2) 0.0791(12) Uani 1 1 d .
C11 C 0.28929(17) 0.8454(4) 0.65377(12) 0.0468(7) Uani 1 1 d .
C12 C 0.23425(18) 0.7275(4) 0.63728(13) 0.0537(8) Uani 1 1 d .
H12 H 0.1953 0.7253 0.6032 0.064 Uiso 1 1 calc R
C13 C 0.23673(18) 0.6125(4) 0.67125(13) 0.0531(8) Uani 1 1 d .
H13 H 0.1996 0.5330 0.6595 0.064 Uiso 1 1 calc R
C14 C 0.29294(18) 0.6136(4) 0.72199(13) 0.0480(8) Uani 1 1 d .
C15 C 0.3478(2) 0.7326(4) 0.73893(14) 0.0591(9) Uani 1 1 d .
H15 H 0.3858 0.7365 0.7733 0.071 Uiso 1 1 calc R
C16 C 0.3461(2) 0.8469(4) 0.70467(13) 0.0586(9) Uani 1 1 d .
H16 H 0.3837 0.9251 0.7163 0.070 Uiso 1 1 calc R
C17 C 0.2974(2) 0.4891(4) 0.75949(15) 0.0548(9) Uani 1 1 d .
C18 C 0.81222(18) 0.8807(4) 0.74728(13) 0.0481(7) Uani 1 1 d .
C19 C 0.87518(17) 0.7929(4) 0.79212(12) 0.0455(7) Uani 1 1 d .
C20 C 0.89241(17) 0.6328(4) 0.78686(12) 0.0464(7) Uani 1 1 d .
H20 H 0.8656 0.5807 0.7552 0.056 Uiso 1 1 calc R
C21 C 0.94868(18) 0.5509(4) 0.82799(12) 0.0475(7) Uani 1 1 d .
H21 H 0.9599 0.4435 0.8238 0.057 Uiso 1 1 calc R
C22 C 0.98916(17) 0.6234(4) 0.87556(11) 0.0455(7) Uani 1 1 d .
C23 C 0.97143(19) 0.7847(4) 0.88051(13) 0.0552(8) Uani 1 1 d .
H23 H 0.9980 0.8363 0.9122 0.066 Uiso 1 1 calc R
C24 C 0.91578(19) 0.8685(4) 0.83963(13) 0.0564(8) Uani 1 1 d .
H24 H 0.9050 0.9766 0.8436 0.068 Uiso 1 1 calc R
C25 C 1.04805(19) 0.5191(4) 0.92059(12) 0.0526(8) Uani 1 1 d .
C26 C 1.0047(2) 0.4034(5) 0.93543(15) 0.0687(11) Uani 1 1 d .
C27 C 1.1031(2) 0.6237(6) 0.96707(14) 0.0749(12) Uani 1 1 d .
C28 C 1.09649(17) 0.4206(4) 0.90622(11) 0.0449(7) Uani 1 1 d .
C29 C 1.11842(17) 0.4993(4) 0.87687(12) 0.0480(7) Uani 1 1 d .
H29 H 1.1023 0.6063 0.8655 0.058 Uiso 1 1 calc R
C30 C 1.16382(17) 0.4210(4) 0.86434(12) 0.0479(7) Uani 1 1 d .
H30 H 1.1787 0.4760 0.8449 0.057 Uiso 1 1 calc R
C31 C 1.18738(17) 0.2614(4) 0.88041(11) 0.0422(7) Uani 1 1 d .
C32 C 1.16490(19) 0.1815(4) 0.90940(12) 0.0527(8) Uani 1 1 d .
H32 H 1.1800 0.0736 0.9202 0.063 Uiso 1 1 calc R
C33 C 1.1204(2) 0.2611(4) 0.92221(13) 0.0541(9) Uani 1 1 d .
H33 H 1.1060 0.2067 0.9420 0.065 Uiso 1 1 calc R
C34 C 1.23530(17) 0.1761(4) 0.86588(12) 0.0463(7) Uani 1 1 d .
C35 C 0.64536(17) 0.5515(4) 0.58423(12) 0.0455(7) Uani 1 1 d .
H35 H 0.6309 0.5127 0.6058 0.055 Uiso 1 1 calc R
C36 C 0.6901(2) 0.7035(4) 0.55024(13) 0.0576(9) Uani 1 1 d .
H36 H 0.7125 0.7916 0.5444 0.069 Uiso 1 1 calc R
C37 C 0.6652(2) 0.5668(4) 0.52219(14) 0.0621(10) Uani 1 1 d .
H37 H 0.6671 0.5423 0.4936 0.075 Uiso 1 1 calc R
C38 C 0.60320(19) 0.3116(4) 0.52568(12) 0.0503(8) Uani 1 1 d .
C39 C 0.6208(2) 0.1998(4) 0.50192(14) 0.0639(10) Uani 1 1 d .
H39 H 0.6575 0.2150 0.4948 0.077 Uiso 1 1 calc R
C40 C 0.5769(2) 0.0568(4) 0.48911(13) 0.0632(10) Uani 1 1 d .
H40 H 0.5820 -0.0333 0.4726 0.076 Uiso 1 1 calc R
C41 C 0.5266(2) 0.0623(4) 0.50300(12) 0.0549(8) Uani 1 1 d .
F1 F 0.25142(14) 1.0421(4) 0.53271(9) 0.0995(8) Uani 1 1 d .
F2 F 0.24938(13) 0.7884(3) 0.55018(8) 0.0804(7) Uani 1 1 d .
F3 F 0.16642(12) 0.9518(4) 0.54365(9) 0.1007(9) Uani 1 1 d .
F4 F 0.25121(16) 1.2614(3) 0.59704(12) 0.1071(9) Uani 1 1 d .
F5 F 0.31186(16) 1.1967(3) 0.67666(12) 0.0887(7) Uani 1 1 d .
F6 F 0.19917(14) 1.1174(3) 0.62717(12) 0.1047(9) Uani 1 1 d .
F7 F 0.95458(14) 0.4881(3) 0.93925(9) 0.0914(8) Uani 1 1 d .
F8 F 0.96895(14) 0.2857(3) 0.90087(9) 0.0793(6) Uani 1 1 d .
F9 F 1.04884(15) 0.3283(3) 0.98080(9) 0.0917(8) Uani 1 1 d .
F10 F 1.07261(15) 0.6960(3) 0.99025(8) 0.0926(8) Uani 1 1 d .
F11 F 1.13258(13) 0.7426(3) 0.95415(9) 0.0846(7) Uani 1 1 d .
F12 F 1.15970(15) 0.5336(3) 1.00274(8) 0.1063(9) Uani 1 1 d .
N1 N 0.67749(14) 0.6941(3) 0.58911(10) 0.0454(6) Uani 1 1 d .
N2 N 0.63623(15) 0.4688(3) 0.54343(9) 0.0481(6) Uani 1 1 d .
O1 O 0.60460(12) 0.9042(3) 0.63350(9) 0.0543(6) Uani 1 1 d .
O2 O 0.62942(13) 1.1216(3) 0.68424(11) 0.0732(7) Uani 1 1 d .
O3 O 0.24922(13) 0.3735(3) 0.73886(10) 0.0608(6) Uani 1 1 d .
O4 O 0.34420(18) 0.5010(3) 0.80549(11) 0.0837(8) Uani 1 1 d .
O5 O 0.77778(13) 0.8026(3) 0.70698(9) 0.0605(6) Uani 1 1 d .
O6 O 0.79979(15) 1.0261(3) 0.75427(10) 0.0754(7) Uani 1 1 d U
O7 O 1.25639(13) 0.0321(3) 0.88165(9) 0.0581(6) Uani 1 1 d .
O8 O 1.24997(15) 0.2550(3) 0.83778(11) 0.0684(7) Uani 1 1 d .
S1 S 0.53264(6) 0.24778(10) 0.53249(4) 0.0647(3) Uani 1 1 d .
Zn1 Zn 0.698323(19) 0.86962(4) 0.639995(13) 0.04009(10) Uani 1 1 d .
Zn2 Zn 0.72876(2) 1.19996(4) 0.713702(14) 0.04257(10) 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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 C1 O2 125.9(3) . .
O1 C1 C2 117.7(3) . .
O2 C1 C2 116.5(3) . .
C7 C2 C3 119.5(3) . .
C7 C2 C1 119.7(3) . .
C3 C2 C1 120.8(3) . .
C4 C3 C2 119.9(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 121.2(3) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C4 C5 C6 118.5(3) . .
C4 C5 C8 117.8(3) . .
C6 C5 C8 123.7(3) . .
C7 C6 C5 120.1(3) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C2 C7 C6 120.6(3) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C10 C8 C9 108.0(3) . .
C10 C8 C5 113.1(3) . .
C9 C8 C5 106.9(3) . .
C10 C8 C11 106.7(3) . .
C9 C8 C11 113.1(3) . .
C5 C8 C11 109.3(3) . .
F3 C9 F2 105.9(4) . .
F3 C9 F1 106.3(3) . .
F2 C9 F1 105.2(3) . .
F3 C9 C8 115.0(3) . .
F2 C9 C8 112.3(3) . .
F1 C9 C8 111.4(3) . .
F6 C10 F4 106.4(3) . .
F6 C10 F5 106.3(4) . .
F4 C10 F5 106.3(4) . .
F6 C10 C8 112.2(4) . .
F4 C10 C8 113.4(4) . .
F5 C10 C8 111.7(3) . .
C12 C11 C16 118.6(3) . .
C12 C11 C8 123.8(3) . .
C16 C11 C8 117.5(3) . .
C11 C12 C13 120.4(3) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 121.3(3) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 118.7(3) . .
C13 C14 C17 122.3(3) . .
C15 C14 C17 119.0(3) . .
C14 C15 C16 120.1(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C11 C16 C15 120.9(3) . .
C11 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
O4 C17 O3 124.9(3) . .
O4 C17 C14 121.3(3) . .
O3 C17 C14 113.9(3) . .
O5 C18 O6 126.4(3) . .
O5 C18 C19 116.6(3) . .
O6 C18 C19 117.0(3) . .
C20 C19 C24 119.1(3) . .
C20 C19 C18 120.0(3) . .
C24 C19 C18 120.9(3) . .
C21 C20 C19 120.2(3) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 121.6(3) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C21 C22 C23 117.8(3) . .
C21 C22 C25 118.4(3) . .
C23 C22 C25 123.7(3) . .
C24 C23 C22 121.2(3) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C19 120.2(3) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
C22 C25 C27 113.0(3) . .
C22 C25 C28 111.7(2) . .
C27 C25 C28 105.2(3) . .
C22 C25 C26 106.0(3) . .
C27 C25 C26 109.4(3) . .
C28 C25 C26 111.7(3) . .
F7 C26 F8 107.5(3) . .
F7 C26 F9 106.6(3) . .
F8 C26 F9 107.2(3) . .
F7 C26 C25 110.6(3) . .
F8 C26 C25 111.8(3) . .
F9 C26 C25 112.9(3) . .
F11 C27 F12 106.4(4) . .
F11 C27 F10 106.9(3) . .
F12 C27 F10 106.2(3) . .
F11 C27 C25 111.5(3) . .
F12 C27 C25 111.9(3) . .
F10 C27 C25 113.5(4) . .
C33 C28 C29 118.6(3) . .
C33 C28 C25 123.6(3) . .
C29 C28 C25 117.7(3) . .
C30 C29 C28 120.8(3) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 120.3(3) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C30 C31 C32 119.1(3) . .
C30 C31 C34 120.1(3) . .
C32 C31 C34 120.8(3) . .
C33 C32 C31 120.2(3) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C28 121.1(3) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
O8 C34 O7 125.3(3) . .
O8 C34 C31 116.3(3) . .
O7 C34 C31 118.4(3) . .
N1 C35 N2 110.5(3) . .
N1 C35 H35 124.8 . .
N2 C35 H35 124.8 . .
C37 C36 N1 109.3(3) . .
C37 C36 H36 125.3 . .
N1 C36 H36 125.3 . .
C36 C37 N2 107.0(3) . .
C36 C37 H37 126.5 . .
N2 C37 H37 126.5 . .
C39 C38 N2 126.4(3) . .
C39 C38 S1 112.8(3) . .
N2 C38 S1 120.8(2) . .
C38 C39 C40 111.8(3) . .
C38 C39 H39 124.1 . .
C40 C39 H39 124.1 . .
C41 C40 C39 113.8(3) . .
C41 C40 H40 123.1 . .
C39 C40 H40 123.1 . .
C40 C41 C41 129.3(4) . 3_656
C40 C41 S1 110.5(3) . .
C41 C41 S1 120.2(4) 3_656 .
C35 N1 C36 106.5(3) . .
C35 N1 Zn1 127.0(2) . .
C36 N1 Zn1 126.3(2) . .
C35 N2 C37 106.7(2) . .
C35 N2 C38 127.0(3) . .
C37 N2 C38 126.3(3) . .
C1 O1 Zn1 128.7(2) . .
C1 O2 Zn2 139.5(2) . .
C17 O3 Zn2 110.9(2) . 2_646
C18 O5 Zn1 130.6(2) . .
C18 O6 Zn2 136.9(2) . .
C34 O7 Zn1 129.41(19) . 2_746
C34 O8 Zn2 135.8(2) . 2_746
C38 S1 C41 91.04(16) . .
O1 Zn1 O5 114.78(10) . .
O1 Zn1 O7 123.02(10) . 2_766
O5 Zn1 O7 104.44(11) . 2_766
O1 Zn1 N1 104.16(10) . .
O5 Zn1 N1 110.28(11) . .
O7 Zn1 N1 98.67(9) 2_766 .
O3 Zn2 O2 111.44(10) 2_666 .
O3 Zn2 O8 113.45(10) 2_666 2_766
O2 Zn2 O8 111.97(12) . 2_766
O3 Zn2 O6 104.53(11) 2_666 .
O2 Zn2 O6 110.26(12) . .
O8 Zn2 O6 104.68(11) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.250(4) .
C1 O2 1.251(4) .
C1 C2 1.499(4) .
C2 C7 1.372(5) .
C2 C3 1.379(4) .
C3 C4 1.378(4) .
C3 H3 0.9300 .
C4 C5 1.382(4) .
C4 H4 0.9300 .
C5 C6 1.386(5) .
C5 C8 1.544(4) .
C6 C7 1.386(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C10 1.524(5) .
C8 C9 1.531(5) .
C8 C11 1.549(4) .
C9 F3 1.333(4) .
C9 F2 1.336(5) .
C9 F1 1.347(4) .
C10 F6 1.333(4) .
C10 F4 1.340(5) .
C10 F5 1.343(5) .
C11 C12 1.381(4) .
C11 C16 1.380(4) .
C12 C13 1.386(4) .
C12 H12 0.9300 .
C13 C14 1.373(5) .
C13 H13 0.9300 .
C14 C15 1.383(5) .
C14 C17 1.503(4) .
C15 C16 1.394(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O4 1.229(4) .
C17 O3 1.279(4) .
C18 O5 1.231(4) .
C18 O6 1.252(4) .
C18 C19 1.496(4) .
C19 C20 1.381(4) .
C19 C24 1.387(5) .
C20 C21 1.365(4) .
C20 H20 0.9300 .
C21 C22 1.378(4) .
C21 H21 0.9300 .
C22 C23 1.392(4) .
C22 C25 1.535(4) .
C23 C24 1.364(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C27 1.535(5) .
C25 C28 1.548(4) .
C25 C26 1.549(5) .
C26 F7 1.328(4) .
C26 F8 1.327(5) .
C26 F9 1.346(4) .
C27 F11 1.325(5) .
C27 F12 1.334(4) .
C27 F10 1.336(4) .
C28 C33 1.379(4) .
C28 C29 1.382(4) .
C29 C30 1.376(4) .
C29 H29 0.9300 .
C30 C31 1.380(4) .
C30 H30 0.9300 .
C31 C32 1.385(4) .
C31 C34 1.490(4) .
C32 C33 1.372(4) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 O8 1.248(4) .
C34 O7 1.251(4) .
C35 N1 1.310(4) .
C35 N2 1.350(4) .
C35 H35 0.9300 .
C36 C37 1.330(5) .
C36 N1 1.370(4) .
C36 H36 0.9300 .
C37 N2 1.372(4) .
C37 H37 0.9300 .
C38 C39 1.342(4) .
C38 N2 1.416(4) .
C38 S1 1.708(3) .
C39 C40 1.405(5) .
C39 H39 0.9300 .
C40 C41 1.354(5) .
C40 H40 0.9300 .
C41 C41 1.455(7) 3_656
C41 S1 1.727(3) .
N1 Zn1 1.988(2) .
O1 Zn1 1.919(2) .
O2 Zn2 1.910(2) .
O3 Zn2 1.902(2) 2_646
O5 Zn1 1.924(2) .
O6 Zn2 1.953(3) .
O7 Zn1 1.952(2) 2_746
O8 Zn2 1.931(2) 2_746
Zn1 O7 1.952(2) 2_766
Zn2 O3 1.902(2) 2_666
Zn2 O8 1.931(2) 2_766
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C7 -150.6(3) . .
O2 C1 C2 C7 30.1(5) . .
O1 C1 C2 C3 30.7(4) . .
O2 C1 C2 C3 -148.6(3) . .
C7 C2 C3 C4 -1.5(5) . .
C1 C2 C3 C4 177.2(3) . .
C2 C3 C4 C5 2.6(5) . .
C3 C4 C5 C6 -0.6(5) . .
C3 C4 C5 C8 176.7(3) . .
C4 C5 C6 C7 -2.6(6) . .
C8 C5 C6 C7 -179.6(3) . .
C3 C2 C7 C6 -1.6(6) . .
C1 C2 C7 C6 179.7(3) . .
C5 C6 C7 C2 3.7(6) . .
C4 C5 C8 C10 169.7(3) . .
C6 C5 C8 C10 -13.2(5) . .
C4 C5 C8 C9 -71.6(4) . .
C6 C5 C8 C9 105.5(4) . .
C4 C5 C8 C11 51.0(4) . .
C6 C5 C8 C11 -131.8(3) . .
C10 C8 C9 F3 -46.9(4) . .
C5 C8 C9 F3 -168.8(3) . .
C11 C8 C9 F3 70.9(4) . .
C10 C8 C9 F2 -168.1(3) . .
C5 C8 C9 F2 69.9(3) . .
C11 C8 C9 F2 -50.4(4) . .
C10 C8 C9 F1 74.1(4) . .
C5 C8 C9 F1 -47.8(4) . .
C11 C8 C9 F1 -168.1(3) . .
C9 C8 C10 F6 70.9(4) . .
C5 C8 C10 F6 -171.0(3) . .
C11 C8 C10 F6 -50.9(5) . .
C9 C8 C10 F4 -49.7(4) . .
C5 C8 C10 F4 68.4(5) . .
C11 C8 C10 F4 -171.5(3) . .
C9 C8 C10 F5 -169.8(3) . .
C5 C8 C10 F5 -51.7(4) . .
C11 C8 C10 F5 68.4(4) . .
C10 C8 C11 C12 101.3(4) . .
C9 C8 C11 C12 -17.2(4) . .
C5 C8 C11 C12 -136.2(3) . .
C10 C8 C11 C16 -77.2(4) . .
C9 C8 C11 C16 164.3(3) . .
C5 C8 C11 C16 45.4(4) . .
C16 C11 C12 C13 -0.6(5) . .
C8 C11 C12 C13 -179.1(3) . .
C11 C12 C13 C14 0.9(5) . .
C12 C13 C14 C15 0.0(5) . .
C12 C13 C14 C17 -179.3(3) . .
C13 C14 C15 C16 -1.0(5) . .
C17 C14 C15 C16 178.3(3) . .
C12 C11 C16 C15 -0.4(5) . .
C8 C11 C16 C15 178.1(3) . .
C14 C15 C16 C11 1.2(5) . .
C13 C14 C17 O4 -173.4(3) . .
C15 C14 C17 O4 7.3(5) . .
C13 C14 C17 O3 7.1(4) . .
C15 C14 C17 O3 -172.1(3) . .
O5 C18 C19 C20 0.5(4) . .
O6 C18 C19 C20 -179.3(3) . .
O5 C18 C19 C24 -177.8(3) . .
O6 C18 C19 C24 2.4(5) . .
C24 C19 C20 C21 0.0(5) . .
C18 C19 C20 C21 -178.4(3) . .
C19 C20 C21 C22 0.6(5) . .
C20 C21 C22 C23 -0.6(5) . .
C20 C21 C22 C25 176.0(3) . .
C21 C22 C23 C24 0.0(5) . .
C25 C22 C23 C24 -176.4(3) . .
C22 C23 C24 C19 0.6(5) . .
C20 C19 C24 C23 -0.6(5) . .
C18 C19 C24 C23 177.8(3) . .
C21 C22 C25 C27 164.0(3) . .
C23 C22 C25 C27 -19.6(5) . .
C21 C22 C25 C28 45.7(4) . .
C23 C22 C25 C28 -137.9(3) . .
C21 C22 C25 C26 -76.2(3) . .
C23 C22 C25 C26 100.2(4) . .
C22 C25 C26 F7 -47.8(4) . .
C27 C25 C26 F7 74.3(4) . .
C28 C25 C26 F7 -169.6(3) . .
C22 C25 C26 F8 72.0(3) . .
C27 C25 C26 F8 -165.9(3) . .
C28 C25 C26 F8 -49.8(4) . .
C22 C25 C26 F9 -167.1(3) . .
C27 C25 C26 F9 -45.0(4) . .
C28 C25 C26 F9 71.1(4) . .
C22 C25 C27 F11 -52.0(4) . .
C28 C25 C27 F11 70.1(4) . .
C26 C25 C27 F11 -169.8(3) . .
C22 C25 C27 F12 -171.0(3) . .
C28 C25 C27 F12 -49.0(4) . .
C26 C25 C27 F12 71.2(4) . .
C22 C25 C27 F10 68.8(4) . .
C28 C25 C27 F10 -169.2(3) . .
C26 C25 C27 F10 -49.0(4) . .
C22 C25 C28 C33 -141.0(3) . .
C27 C25 C28 C33 96.1(4) . .
C26 C25 C28 C33 -22.5(5) . .
C22 C25 C28 C29 40.8(4) . .
C27 C25 C28 C29 -82.1(4) . .
C26 C25 C28 C29 159.3(3) . .
C33 C28 C29 C30 -0.7(5) . .
C25 C28 C29 C30 177.6(3) . .
C28 C29 C30 C31 0.9(5) . .
C29 C30 C31 C32 -0.2(5) . .
C29 C30 C31 C34 178.8(3) . .
C30 C31 C32 C33 -0.6(5) . .
C34 C31 C32 C33 -179.6(3) . .
C31 C32 C33 C28 0.7(5) . .
C29 C28 C33 C32 0.0(5) . .
C25 C28 C33 C32 -178.2(3) . .
C30 C31 C34 O8 -2.1(5) . .
C32 C31 C34 O8 176.8(3) . .
C30 C31 C34 O7 179.1(3) . .
C32 C31 C34 O7 -1.9(5) . .
N1 C36 C37 N2 0.1(4) . .
N2 C38 C39 C40 -179.6(3) . .
S1 C38 C39 C40 -0.7(4) . .
C38 C39 C40 C41 0.3(5) . .
C39 C40 C41 C41 -178.7(4) . 3_656
C39 C40 C41 S1 0.2(4) . .
N2 C35 N1 C36 -0.4(4) . .
N2 C35 N1 Zn1 176.0(2) . .
C37 C36 N1 C35 0.2(4) . .
C37 C36 N1 Zn1 -176.3(3) . .
N1 C35 N2 C37 0.5(4) . .
N1 C35 N2 C38 -179.5(3) . .
C36 C37 N2 C35 -0.3(4) . .
C36 C37 N2 C38 179.6(3) . .
C39 C38 N2 C35 -148.8(4) . .
S1 C38 N2 C35 32.3(5) . .
C39 C38 N2 C37 31.2(6) . .
S1 C38 N2 C37 -147.7(3) . .
O2 C1 O1 Zn1 2.5(5) . .
C2 C1 O1 Zn1 -176.7(2) . .
O1 C1 O2 Zn2 -0.4(6) . .
C2 C1 O2 Zn2 178.8(3) . .
O4 C17 O3 Zn2 -11.2(4) . 2_646
C14 C17 O3 Zn2 168.2(2) . 2_646
O6 C18 O5 Zn1 4.0(5) . .
C19 C18 O5 Zn1 -175.79(19) . .
O5 C18 O6 Zn2 0.9(6) . .
C19 C18 O6 Zn2 -179.3(2) . .
O8 C34 O7 Zn1 -12.0(5) . 2_746
C31 C34 O7 Zn1 166.5(2) . 2_746
O7 C34 O8 Zn2 28.3(6) . 2_746
C31 C34 O8 Zn2 -150.3(3) . 2_746
C39 C38 S1 C41 0.7(3) . .
N2 C38 S1 C41 179.7(3) . .
C40 C41 S1 C38 -0.4(3) . .
C41 C41 S1 C38 178.5(4) 3_656 .
C1 O1 Zn1 O5 64.8(3) . .
C1 O1 Zn1 O7 -64.0(3) . 2_766
C1 O1 Zn1 N1 -174.5(3) . .
C18 O5 Zn1 O1 -71.4(3) . .
C18 O5 Zn1 O7 66.3(3) . 2_766
C18 O5 Zn1 N1 171.4(3) . .
C35 N1 Zn1 O1 -51.5(3) . .
C36 N1 Zn1 O1 124.2(3) . .
C35 N1 Zn1 O5 72.1(3) . .
C36 N1 Zn1 O5 -112.1(3) . .
C35 N1 Zn1 O7 -178.9(3) . 2_766
C36 N1 Zn1 O7 -3.1(3) . 2_766
C1 O2 Zn2 O3 -175.0(4) . 2_666
C1 O2 Zn2 O8 56.8(4) . 2_766
C1 O2 Zn2 O6 -59.3(4) . .
C18 O6 Zn2 O3 175.2(3) . 2_666
C18 O6 Zn2 O2 55.3(4) . .
C18 O6 Zn2 O8 -65.3(4) . 2_766
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 0.000 0.000 0.000 27.2 -0.3
2 1.000 -0.035 0.250 162.2 17.1
3 1.000 0.000 0.500 27.2 -0.4
4 1.000 0.019 0.750 162.2 17.0
5 0.500 0.455 0.750 103.4 5.3
6 0.500 0.545 0.250 103.3 4.9
7 0.466 0.503 0.089 21.8 1.1
8 0.534 0.503 0.411 22.3 1.6
9 0.466 0.497 0.589 21.8 0.9
10 0.534 0.497 0.911 22.2 1.4
