#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519548.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_1519548
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C31H57F12N21O18S4Zn2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              984
_journal_year                    2003
_chemical_formula_sum            'C31 H57 F12 N21 O18 S4 Zn2'
_chemical_formula_weight         1498.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.144(2)
_cell_angle_beta                 97.469(2)
_cell_angle_gamma                107.855(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0821(4)
_cell_length_b                   12.9560(4)
_cell_length_c                   19.5478(8)
_cell_measurement_reflns_used    12661
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2867.39(18)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58257
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.576
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         13087
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.509
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.1287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3726
_refine_ls_wR_factor_ref         0.4077
_reflns_number_gt                8265
_reflns_number_total             13087
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-984.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/984)

More at:
http://ecrystals.chem.soton.ac.uk/984/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2867.38(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519548
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.15990(8) 0.17111(7) 0.16274(5) 0.0275(3) Uani 1 1 d . . .
Zn2 Zn 0.33300(8) 0.34673(7) 0.33065(5) 0.0323(3) Uani 1 1 d . . .
C1 C 0.3710(8) -0.0368(7) 0.1094(5) 0.041(2) Uani 1 1 d . . .
H1A H 0.3098 -0.1025 0.0851 0.062 Uiso 1 1 calc R . .
H1B H 0.4206 -0.0573 0.1461 0.062 Uiso 1 1 calc R . .
H1C H 0.4195 0.0000 0.0763 0.062 Uiso 1 1 calc R . .
C2 C 0.3136(8) 0.0398(7) 0.1413(5) 0.039(2) Uani 1 1 d . . .
C3 C 0.3466(9) 0.0791(7) 0.2164(5) 0.043(2) Uani 1 1 d . . .
C4 C 0.4499(10) 0.0701(10) 0.2576(6) 0.062(3) Uani 1 1 d . . .
H4A H 0.4773 0.1282 0.2968 0.092 Uiso 1 1 calc R . .
H4B H 0.5120 0.0772 0.2289 0.092 Uiso 1 1 calc R . .
H4C H 0.4310 -0.0011 0.2752 0.092 Uiso 1 1 calc R . .
C5 C 0.2087(15) -0.0021(9) 0.3499(6) 0.082(5) Uani 1 1 d . . .
H5A H 0.1951 -0.0306 0.3006 0.123 Uiso 1 1 calc R . .
H5B H 0.1333 -0.0199 0.3673 0.123 Uiso 1 1 calc R . .
H5C H 0.2607 -0.0353 0.3764 0.123 Uiso 1 1 calc R . .
C6 C 0.2647(8) 0.1180(8) 0.3581(5) 0.042(2) Uani 1 1 d . . .
C7 C 0.2846(9) 0.1814(8) 0.4259(5) 0.046(2) Uani 1 1 d . . .
C8 C 0.2770(13) 0.1273(9) 0.4926(6) 0.072(4) Uani 1 1 d . . .
H8A H 0.3558 0.1283 0.5132 0.107 Uiso 1 1 calc R . .
H8B H 0.2248 0.0516 0.4820 0.107 Uiso 1 1 calc R . .
H8C H 0.2456 0.1673 0.5254 0.107 Uiso 1 1 calc R . .
N1 N 0.1978(6) 0.0341(5) 0.0389(4) 0.0379(16) Uani 1 1 d . . .
H1D H 0.2245 -0.0143 0.0187 0.046 Uiso 1 1 calc R . .
H1E H 0.1450 0.0572 0.0150 0.046 Uiso 1 1 calc R . .
N2 N 0.2374(6) 0.0726(5) 0.1061(3) 0.0297(14) Uani 1 1 d . . .
N3 N 0.2715(6) 0.1219(5) 0.2394(4) 0.0325(15) Uani 1 1 d . . .
N4 N 0.2987(6) 0.1747(6) 0.3085(4) 0.0356(16) Uani 1 1 d . . .
N5 N 0.3177(7) 0.2870(6) 0.4266(4) 0.0402(17) Uani 1 1 d . . .
N6 N 0.3470(8) 0.3547(7) 0.4881(4) 0.052(2) Uani 1 1 d . . .
H6A H 0.3436 0.3268 0.5278 0.063 Uiso 1 1 calc R . .
H6B H 0.3692 0.4260 0.4878 0.063 Uiso 1 1 calc R . .
C11 C -0.1923(8) -0.0023(8) 0.2090(6) 0.047(2) Uani 1 1 d . . .
H11A H -0.2366 -0.0209 0.1617 0.071 Uiso 1 1 calc R . .
H11B H -0.2310 0.0362 0.2381 0.071 Uiso 1 1 calc R . .
H11C H -0.1897 -0.0694 0.2284 0.071 Uiso 1 1 calc R . .
C12 C -0.0680(7) 0.0704(7) 0.2074(5) 0.0340(18) Uani 1 1 d . . .
C13 C -0.0123(7) 0.1716(7) 0.2570(4) 0.0345(18) Uani 1 1 d . . .
C14 C -0.0668(10) 0.1913(10) 0.3192(5) 0.059(3) Uani 1 1 d . . .
H14A H -0.0111 0.2524 0.3511 0.088 Uiso 1 1 calc R . .
H14B H -0.0862 0.1255 0.3430 0.088 Uiso 1 1 calc R . .
H14C H -0.1389 0.2090 0.3044 0.088 Uiso 1 1 calc R . .
C15 C 0.0171(9) 0.4295(8) 0.2500(6) 0.053(3) Uani 1 1 d . . .
H15A H -0.0305 0.3596 0.2231 0.080 Uiso 1 1 calc R . .
H15B H 0.0416 0.4844 0.2183 0.080 Uiso 1 1 calc R . .
H15C H -0.0296 0.4532 0.2814 0.080 Uiso 1 1 calc R . .
C16 C 0.1219(8) 0.4164(7) 0.2908(5) 0.0370(19) Uani 1 1 d . . .
C17 C 0.2109(7) 0.5117(7) 0.3384(4) 0.0357(18) Uani 1 1 d . . .
C18 C 0.1831(9) 0.6126(8) 0.3548(6) 0.054(3) Uani 1 1 d . . .
H18A H 0.1727 0.6195 0.4036 0.081 Uiso 1 1 calc R . .
H18B H 0.1104 0.6100 0.3250 0.081 Uiso 1 1 calc R . .
H18C H 0.2479 0.6755 0.3468 0.081 Uiso 1 1 calc R . .
N11 N -0.0495(6) -0.0368(6) 0.1143(4) 0.0394(17) Uani 1 1 d . . .
H11D H -0.1224 -0.0797 0.1121 0.047 Uiso 1 1 calc R . .
H11E H -0.0058 -0.0504 0.0844 0.047 Uiso 1 1 calc R . .
N12 N -0.0038(6) 0.0517(5) 0.1645(4) 0.0335(15) Uani 1 1 d . . .
N13 N 0.0844(6) 0.2367(5) 0.2423(3) 0.0321(15) Uani 1 1 d . . .
N14 N 0.1487(5) 0.3258(5) 0.2889(4) 0.0301(14) Uani 1 1 d . . .
N15 N 0.3104(6) 0.4982(5) 0.3595(3) 0.0320(15) Uani 1 1 d . . .
N16 N 0.3911(7) 0.5726(6) 0.4078(4) 0.0375(16) Uani 1 1 d . . .
H16A H 0.3757 0.6305 0.4248 0.045 Uiso 1 1 calc R . .
H16B H 0.4591 0.5632 0.4222 0.045 Uiso 1 1 calc R . .
C21 C 0.1405(11) 0.4055(8) 0.0129(6) 0.058(3) Uani 1 1 d . . .
H21A H 0.0591 0.3700 -0.0101 0.087 Uiso 1 1 calc R . .
H21B H 0.1943 0.4061 -0.0206 0.087 Uiso 1 1 calc R . .
H21C H 0.1504 0.4807 0.0314 0.087 Uiso 1 1 calc R . .
C22 C 0.1683(8) 0.3426(6) 0.0725(5) 0.0371(19) Uani 1 1 d . . .
C23 C 0.2685(8) 0.3976(7) 0.1295(5) 0.039(2) Uani 1 1 d . . .
C24 C 0.3253(12) 0.5146(8) 0.1353(7) 0.068(3) Uani 1 1 d . . .
H24A H 0.3946 0.5361 0.1719 0.103 Uiso 1 1 calc R . .
H24B H 0.2700 0.5522 0.1471 0.103 Uiso 1 1 calc R . .
H24C H 0.3499 0.5348 0.0910 0.103 Uiso 1 1 calc R . .
C25 C 0.5341(10) 0.3795(10) 0.1584(6) 0.063(3) Uani 1 1 d . . .
H25A H 0.4703 0.3339 0.1223 0.094 Uiso 1 1 calc R . .
H25B H 0.5976 0.3470 0.1644 0.094 Uiso 1 1 calc R . .
H25C H 0.5646 0.4529 0.1446 0.094 Uiso 1 1 calc R . .
C26 C 0.4888(7) 0.3868(6) 0.2246(4) 0.0343(18) Uani 1 1 d . . .
C27 C 0.5696(8) 0.4121(7) 0.2928(5) 0.043(2) Uani 1 1 d . . .
C28 C 0.6997(8) 0.4496(9) 0.2934(6) 0.056(3) Uani 1 1 d . . .
H28A H 0.7392 0.4973 0.3366 0.084 Uiso 1 1 calc R . .
H28B H 0.7178 0.4900 0.2536 0.084 Uiso 1 1 calc R . .
H28C H 0.7275 0.3861 0.2905 0.084 Uiso 1 1 calc R . .
N21 N 0.0213(6) 0.1826(5) 0.0259(3) 0.0335(15) Uani 1 1 d . . .
H21D H 0.0059 0.2089 -0.0132 0.040 Uiso 1 1 calc R . .
H21E H -0.0190 0.1155 0.0317 0.040 Uiso 1 1 calc R . .
N22 N 0.1078(6) 0.2462(5) 0.0777(4) 0.0310(15) Uani 1 1 d . . .
N23 N 0.2936(6) 0.3305(5) 0.1703(3) 0.0299(14) Uani 1 1 d . . .
N24 N 0.3794(6) 0.3699(5) 0.2292(4) 0.0313(15) Uani 1 1 d . . .
N25 N 0.5213(7) 0.3956(6) 0.3456(4) 0.0431(18) Uani 1 1 d . . .
N26 N 0.5858(7) 0.4222(7) 0.4111(4) 0.048(2) Uani 1 1 d . . .
H26A H 0.6629 0.4515 0.4167 0.058 Uiso 1 1 calc R . .
H26B H 0.5501 0.4099 0.4476 0.058 Uiso 1 1 calc R . .
C31 C 0.9798(8) 0.7299(8) 0.2060(5) 0.060(3) Uiso 1 1 d D . .
O31 O 1.0893(5) 0.8024(5) 0.1110(3) 0.0463(15) Uiso 1 1 d D . .
O32 O 1.2016(7) 0.8067(6) 0.2229(4) 0.070(2) Uiso 1 1 d D . .
O33 O 1.1008(8) 0.6354(6) 0.1482(5) 0.076(2) Uiso 1 1 d D . .
F31 F 0.9764(7) 0.8301(6) 0.2310(4) 0.086(2) Uiso 1 1 d D . .
F32 F 0.9695(6) 0.6703(6) 0.2566(4) 0.078(2) Uiso 1 1 d D . .
F33 F 0.8804(8) 0.6924(8) 0.1588(5) 0.105(3) Uiso 1 1 d D . .
S31 S 1.1089(2) 0.74491(19) 0.16837(13) 0.0441(6) Uiso 1 1 d D . .
C34 C 0.5343(8) 0.7842(8) 0.2934(5) 0.058(3) Uiso 1 1 d D . .
O34 O 0.6175(9) 0.6503(9) 0.2389(5) 0.102(3) Uiso 1 1 d D . .
O35 O 0.6266(6) 0.6648(5) 0.3628(3) 0.0511(16) Uiso 1 1 d D . .
O36 O 0.7495(9) 0.8082(8) 0.3146(6) 0.105(3) Uiso 1 1 d D . .
F34 F 0.5420(6) 0.8474(5) 0.2418(4) 0.0692(17) Uiso 1 1 d D . .
F35 F 0.5185(8) 0.8343(7) 0.3495(5) 0.102(3) Uiso 1 1 d D . .
F36 F 0.4250(7) 0.7060(7) 0.2768(4) 0.095(2) Uiso 1 1 d D . .
S34 S 0.6429(2) 0.7189(2) 0.30154(13) 0.0472(6) Uiso 1 1 d D . .
C37 C 0.3086(13) 0.8548(14) 0.5675(8) 0.123(6) Uiso 1 1 d D . .
O37 O 0.4161(10) 0.7596(8) 0.4992(6) 0.109(3) Uiso 1 1 d D . .
O38 O 0.403(2) 0.9300(16) 0.4629(9) 0.227(9) Uiso 1 1 d D . .
O39 O 0.5238(13) 0.9246(14) 0.5679(8) 0.176(6) Uiso 1 1 d D . .
F37 F 0.3071(16) 0.9504(14) 0.5951(9) 0.214(7) Uiso 1 1 d D . .
F38 F 0.3073(12) 0.7922(11) 0.6181(7) 0.159(5) Uiso 1 1 d D . .
F39 F 0.1972(19) 0.812(3) 0.5314(15) 0.46(2) Uiso 1 1 d D . .
S37 S 0.4184(5) 0.8644(5) 0.5186(3) 0.1215(16) Uiso 1 1 d D . .
C40 C 0.2137(7) 0.6858(7) 0.9361(5) 0.044(2) Uiso 1 1 d D . .
O40 O 0.2342(6) 0.8847(6) 0.9318(4) 0.0568(18) Uiso 1 1 d D . .
O41 O 0.2540(7) 0.7816(7) 0.8296(4) 0.072(2) Uiso 1 1 d D . .
O42 O 0.4049(7) 0.8281(7) 0.9317(4) 0.071(2) Uiso 1 1 d D . .
F40 F 0.0961(6) 0.6535(6) 0.9165(4) 0.0734(18) Uiso 1 1 d D . .
F41 F 0.2466(6) 0.6030(6) 0.9134(4) 0.0732(18) Uiso 1 1 d D . .
F42 F 0.2322(6) 0.6970(6) 1.0057(3) 0.0722(18) Uiso 1 1 d D . .
S40 S 0.2858(2) 0.8092(2) 0.90298(13) 0.0472(6) Uiso 1 1 d D . .
C51 C 0.5479(11) 0.7723(11) 0.0788(7) 0.073(3) Uiso 1 1 d D . .
H51A H 0.4912 0.7882 0.0440 0.110 Uiso 1 1 calc R . .
H51B H 0.5988 0.8405 0.1063 0.110 Uiso 1 1 calc R . .
H51C H 0.5055 0.7234 0.1095 0.110 Uiso 1 1 calc R . .
N51 N 0.6190(8) 0.7204(8) 0.0443(5) 0.064(2) Uiso 1 1 d D . .
O51 O 0.7294(9) 0.7741(9) 0.0503(6) 0.099(3) Uiso 1 1 d D . .
O52 O 0.5755(10) 0.6258(10) 0.0190(6) 0.112(4) Uiso 1 1 d D . .
C53 C 0.1548(13) 0.5012(12) 0.5177(8) 0.089(4) Uiso 1 1 d D . .
H53A H 0.1052 0.4287 0.4953 0.133 Uiso 1 1 calc R . .
H53B H 0.2042 0.4937 0.5597 0.133 Uiso 1 1 calc R . .
H53C H 0.2051 0.5383 0.4855 0.133 Uiso 1 1 calc R . .
N53 N 0.0814(8) 0.5643(7) 0.5360(5) 0.057(2) Uiso 1 1 d D . .
O53 O 0.0928(17) 0.6539(14) 0.5145(10) 0.193(7) Uiso 1 1 d D . .
O54 O 0.0441(16) 0.5392(15) 0.5933(8) 0.182(7) Uiso 1 1 d D . .
C55 C 0.027(3) 0.246(2) 0.5936(12) 0.175(10) Uiso 1 1 d D . .
H55A H -0.0446 0.2265 0.6147 0.262 Uiso 1 1 calc R . .
H55B H 0.0497 0.3240 0.5870 0.262 Uiso 1 1 calc R . .
H55C H 0.0910 0.2329 0.6242 0.262 Uiso 1 1 calc R . .
N55 N 0.006(4) 0.181(2) 0.5272(17) 0.39(3) Uiso 1 1 d D . .
O55 O 0.068(3) 0.224(2) 0.4820(12) 0.254(11) Uiso 1 1 d D . .
O56 O -0.040(6) 0.082(2) 0.528(3) 0.57(4) 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'
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
N22 Zn1 N12 98.3(3) . .
N22 Zn1 N2 96.2(3) . .
N12 Zn1 N2 98.4(3) . .
N22 Zn1 N3 160.0(3) . .
N12 Zn1 N3 100.5(3) . .
N2 Zn1 N3 74.4(2) . .
N22 Zn1 N13 100.5(2) . .
N12 Zn1 N13 74.6(3) . .
N2 Zn1 N13 162.7(3) . .
N3 Zn1 N13 91.1(2) . .
N22 Zn1 N23 74.0(3) . .
N12 Zn1 N23 160.1(3) . .
N2 Zn1 N23 100.6(2) . .
N3 Zn1 N23 90.2(3) . .
N13 Zn1 N23 88.6(2) . .
N5 Zn2 N15 96.7(3) . .
N5 Zn2 N4 75.3(3) . .
N15 Zn2 N4 161.3(3) . .
N5 Zn2 N25 95.2(3) . .
N15 Zn2 N25 99.6(3) . .
N4 Zn2 N25 98.0(3) . .
N5 Zn2 N24 161.0(3) . .
N15 Zn2 N24 100.7(3) . .
N4 Zn2 N24 90.1(3) . .
N25 Zn2 N24 74.6(3) . .
N5 Zn2 N14 101.8(3) . .
N15 Zn2 N14 75.1(3) . .
N4 Zn2 N14 89.8(2) . .
N25 Zn2 N14 162.6(3) . .
N24 Zn2 N14 89.9(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N2 C2 C3 117.7(8) . .
N2 C2 C1 122.8(8) . .
C3 C2 C1 119.5(8) . .
N3 C3 C4 125.3(8) . .
N3 C3 C2 112.1(8) . .
C4 C3 C2 122.5(9) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N4 C6 C7 114.9(8) . .
N4 C6 C5 124.8(9) . .
C7 C6 C5 120.2(9) . .
N5 C7 C6 116.2(8) . .
N5 C7 C8 121.9(9) . .
C6 C7 C8 121.8(9) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 N1 H1D 120.0 . .
N2 N1 H1E 120.0 . .
H1D N1 H1E 120.0 . .
C2 N2 N1 120.6(7) . .
C2 N2 Zn1 116.4(6) . .
N1 N2 Zn1 122.3(5) . .
C3 N3 N4 118.5(7) . .
C3 N3 Zn1 116.5(6) . .
N4 N3 Zn1 119.5(5) . .
C6 N4 N3 119.0(7) . .
C6 N4 Zn2 115.2(6) . .
N3 N4 Zn2 121.9(5) . .
C7 N5 N6 121.1(8) . .
C7 N5 Zn2 116.5(6) . .
N6 N5 Zn2 122.3(6) . .
N5 N6 H6A 120.0 . .
N5 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N12 C12 C13 114.9(7) . .
N12 C12 C11 123.9(8) . .
C13 C12 C11 121.2(8) . .
N13 C13 C12 115.0(7) . .
N13 C13 C14 124.6(8) . .
C12 C13 C14 120.3(8) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N14 C16 C15 124.6(8) . .
N14 C16 C17 114.5(7) . .
C15 C16 C17 120.9(7) . .
N15 C17 C18 124.3(8) . .
N15 C17 C16 115.3(7) . .
C18 C17 C16 120.4(8) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N12 N11 H11D 120.0 . .
N12 N11 H11E 120.0 . .
H11D N11 H11E 120.0 . .
C12 N12 N11 119.3(7) . .
C12 N12 Zn1 118.5(6) . .
N11 N12 Zn1 121.5(6) . .
C13 N13 N14 119.2(7) . .
C13 N13 Zn1 115.8(5) . .
N14 N13 Zn1 122.2(5) . .
C16 N14 N13 121.1(7) . .
C16 N14 Zn2 114.5(5) . .
N13 N14 Zn2 119.9(5) . .
C17 N15 N16 120.2(7) . .
C17 N15 Zn2 118.6(6) . .
N16 N15 Zn2 120.4(5) . .
N15 N16 H16A 120.0 . .
N15 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N22 C22 C23 117.1(8) . .
N22 C22 C21 123.3(8) . .
C23 C22 C21 119.6(8) . .
N23 C23 C24 127.0(9) . .
N23 C23 C22 112.9(7) . .
C24 C23 C22 120.1(8) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N24 C26 C25 124.2(8) . .
N24 C26 C27 114.7(8) . .
C25 C26 C27 121.0(8) . .
N25 C27 C28 124.7(9) . .
N25 C27 C26 116.2(8) . .
C28 C27 C26 119.0(9) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N22 N21 H21D 120.0 . .
N22 N21 H21E 120.0 . .
H21D N21 H21E 120.0 . .
C22 N22 N21 122.9(7) . .
C22 N22 Zn1 118.2(6) . .
N21 N22 Zn1 118.1(5) . .
C23 N23 N24 120.2(7) . .
C23 N23 Zn1 115.9(5) . .
N24 N23 Zn1 120.7(5) . .
C26 N24 N23 120.1(7) . .
C26 N24 Zn2 115.9(6) . .
N23 N24 Zn2 120.1(5) . .
C27 N25 N26 121.4(8) . .
C27 N25 Zn2 117.2(6) . .
N26 N25 Zn2 120.7(6) . .
N25 N26 H26A 120.0 . .
N25 N26 H26B 120.0 . .
H26A N26 H26B 120.0 . .
F32 C31 F33 109.0(8) . .
F32 C31 F31 107.4(8) . .
F33 C31 F31 102.0(8) . .
F32 C31 S31 114.8(7) . .
F33 C31 S31 112.7(7) . .
F31 C31 S31 110.0(7) . .
O33 S31 O31 113.2(5) . .
O33 S31 O32 118.0(5) . .
O31 S31 O32 114.9(4) . .
O33 S31 C31 102.6(5) . .
O31 S31 C31 101.8(4) . .
O32 S31 C31 103.3(5) . .
F35 C34 F34 110.8(8) . .
F35 C34 F36 99.1(8) . .
F34 C34 F36 105.3(8) . .
F35 C34 S34 117.6(8) . .
F34 C34 S34 113.4(7) . .
F36 C34 S34 109.0(7) . .
O34 S34 O36 118.3(7) . .
O34 S34 O35 115.7(6) . .
O36 S34 O35 109.8(5) . .
O34 S34 C34 103.7(6) . .
O36 S34 C34 102.8(6) . .
O35 S34 C34 104.6(4) . .
F37 C37 F38 107.4(14) . .
F37 C37 F39 101.3(17) . .
F38 C37 F39 102.8(17) . .
F37 C37 S37 113.5(13) . .
F38 C37 S37 115.5(12) . .
F39 C37 S37 114.9(17) . .
O37 S37 O39 111.7(9) . .
O37 S37 O38 116.9(10) . .
O39 S37 O38 109.4(11) . .
O37 S37 C37 106.8(8) . .
O39 S37 C37 102.5(9) . .
O38 S37 C37 108.5(11) . .
F41 C40 F42 108.5(7) . .
F41 C40 F40 105.3(7) . .
F42 C40 F40 106.1(7) . .
F41 C40 S40 112.6(6) . .
F42 C40 S40 111.8(6) . .
F40 C40 S40 112.1(6) . .
O42 S40 O41 117.3(5) . .
O42 S40 O40 114.4(5) . .
O41 S40 O40 114.4(5) . .
O42 S40 C40 101.8(5) . .
O41 S40 C40 103.3(5) . .
O40 S40 C40 102.8(4) . .
N51 C51 H51A 109.5 . .
N51 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N51 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O52 N51 O51 123.8(10) . .
O52 N51 C51 118.8(10) . .
O51 N51 C51 116.7(9) . .
N53 C53 H53A 109.5 . .
N53 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N53 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O53 N53 O54 123.7(13) . .
O53 N53 C53 120.2(12) . .
O54 N53 C53 110.7(11) . .
N55 C55 H55A 109.5 . .
N55 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N55 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O56 N55 O55 124(2) . .
O56 N55 C55 115(2) . .
O55 N55 C55 117(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N22 2.107(6) .
Zn1 N12 2.111(7) .
Zn1 N2 2.128(6) .
Zn1 N3 2.147(7) .
Zn1 N13 2.151(7) .
Zn1 N23 2.178(6) .
Zn2 N5 2.090(7) .
Zn2 N15 2.110(6) .
Zn2 N4 2.139(7) .
Zn2 N25 2.140(8) .
Zn2 N24 2.147(7) .
Zn2 N14 2.196(6) .
C1 C2 1.515(11) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N2 1.272(11) .
C2 C3 1.480(13) .
C3 N3 1.309(12) .
C3 C4 1.435(14) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.481(14) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 N4 1.293(11) .
C6 C7 1.458(13) .
C7 N5 1.301(12) .
C7 C8 1.524(13) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N1 N2 1.343(9) .
N1 H1D 0.8800 .
N1 H1E 0.8800 .
N3 N4 1.419(9) .
N5 N6 1.373(10) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
C11 C12 1.514(12) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N12 1.272(11) .
C12 C13 1.489(12) .
C13 N13 1.295(10) .
C13 C14 1.499(12) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.469(13) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 N14 1.309(10) .
C16 C17 1.519(12) .
C17 N15 1.288(11) .
C17 C18 1.470(13) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N11 N12 1.375(9) .
N11 H11D 0.8800 .
N11 H11E 0.8800 .
N13 N14 1.371(9) .
N15 N16 1.350(9) .
N16 H16A 0.8800 .
N16 H16B 0.8800 .
C21 C22 1.529(13) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 N22 1.258(10) .
C22 C23 1.489(12) .
C23 N23 1.297(11) .
C23 C24 1.449(13) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.476(14) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 N24 1.288(10) .
C26 C27 1.497(13) .
C27 N25 1.250(12) .
C27 C28 1.495(13) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N21 N22 1.369(9) .
N21 H21D 0.8800 .
N21 H21E 0.8800 .
N23 N24 1.393(9) .
N25 N26 1.371(10) .
N26 H26A 0.8800 .
N26 H26B 0.8800 .
C31 F32 1.293(10) .
C31 F33 1.349(11) .
C31 F31 1.368(11) .
C31 S31 1.774(9) .
O31 S31 1.424(6) .
O32 S31 1.431(7) .
O33 S31 1.415(8) .
C34 F35 1.298(11) .
C34 F34 1.341(10) .
C34 F36 1.376(11) .
C34 S34 1.763(9) .
O34 S34 1.400(9) .
O35 S34 1.436(7) .
O36 S34 1.421(9) .
C37 F37 1.322(14) .
C37 F38 1.323(14) .
C37 F39 1.362(16) .
C37 S37 1.712(12) .
O37 S37 1.374(10) .
O38 S37 1.458(13) .
O39 S37 1.457(12) .
C40 F41 1.320(10) .
C40 F42 1.340(10) .
C40 F40 1.346(9) .
C40 S40 1.783(8) .
O40 S40 1.432(7) .
O41 S40 1.425(8) .
O42 S40 1.414(8) .
C51 N51 1.443(13) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
N51 O52 1.214(12) .
N51 O51 1.286(12) .
C53 N53 1.438(14) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
N53 O53 1.238(14) .
N53 O54 1.286(14) .
C55 N55 1.443(19) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
N55 O56 1.24(2) .
N55 O55 1.277(19) .
