#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:34:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122623.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_7122623
loop_
_publ_author_name
'Reiné, Pablo'
'Ortuño, Ana M'
'Resa, Sandra'
'Álvarez de Cienfuegos, Luis'
'Blanco, Victor'
'Ruedas-Rama, M José'
'Mazzeo, Giuseppe'
'Abbate, Sergio'
'Lucotti, Andrea'
'Tommasini, Matteo'
'Guisán-Ceinos, Santiago'
'Ribagorda, Maria'
'Campaña, Araceli G'
'Mota, Antonio'
'Longhi, Giovanna'
'Miguel, Delia'
'Cuerva, Juan M.'
_publ_section_title
;
 OFF/ON switching of circularly polarized luminescence by oxophilic
 interaction of homochiral sulfoxide-containing o-OPEs with metal cations.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13985
_journal_page_last               13988
_journal_paper_doi               10.1039/c8cc08395a
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C82 H75 F3 O10 S3 Zn0.5'
_chemical_formula_weight         1406.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-16 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.609(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5163(15)
_cell_length_b                   9.9416(5)
_cell_length_c                   26.6193(13)
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.905
_cell_measurement_theta_min      3.3115
_cell_volume                     7063.6(6)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'USCF Chimera 1.13 and OLEX2'
_computing_publication_material  'WinGX CIF routines'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            114741
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.479
_diffrn_reflns_theta_min         3.158
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3432
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
Final wR2(int)= 0.1031. The ratio of minimum to maximun
transmission is 0.3432.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       needles
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.776
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         14299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1462P)²+31.9186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2584
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                13421
_reflns_number_total             14299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08395a2.cif
_cod_data_source_block           ((SS)-2)-Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7122623.cif.
;
_cod_original_formula_sum        'C82 H75 F3 O10 S3 Zn0.50'
_cod_database_code               7122623
_shelx_shelxl_version_number     2018/3
_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   0.352
_shelx_estimated_absorpt_t_max   0.745
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.500000 0.95388(12) 0.000000 0.0351(3) Uani 1 2 d S T P
S1 S 0.60031(7) 0.8737(3) 0.09208(8) 0.0509(5) Uani 1 1 d . . .
S2 S 0.46685(7) 1.04143(18) 0.09703(7) 0.0378(4) Uani 1 1 d . . .
F1 F 0.3677(3) 0.6074(8) -0.0052(5) 0.126(4) Uani 1 1 d . . .
O9 O 0.4130(4) 0.4648(11) 0.0959(4) 0.092(3) Uani 1 1 d . . .
O11 O 0.4728(2) 0.5968(6) 0.0724(2) 0.0458(13) Uani 1 1 d . . .
O10 O 0.4667(3) 0.3580(8) 0.0559(4) 0.074(2) Uani 1 1 d . . .
F5 F 0.4205(3) 0.5270(9) -0.0385(2) 0.096(3) Uani 1 1 d . . .
F6 F 0.3685(2) 0.3968(7) -0.0202(3) 0.0766(19) Uani 1 1 d . . .
O1 O 0.5778(2) 0.9651(8) 0.0449(2) 0.0515(15) Uani 1 1 d . . .
O2 O 0.4608(3) 1.2002(6) 0.1825(3) 0.0567(16) Uani 1 1 d . . .
O3 O 0.4863(2) 0.9321(6) 0.07072(19) 0.0401(12) Uani 1 1 d . . .
O4 O 0.5301(2) 0.6903(7) 0.2496(2) 0.0511(14) Uani 1 1 d . . .
O5 O 0.500000 1.1695(8) 0.000000 0.072(4) Uani 1 2 d S T P
O6 O 0.500000 0.7494(7) 0.000000 0.0372(16) Uani 1 2 d S T P
C1 C 0.6664(4) 0.8710(17) 0.1022(4) 0.074(4) Uani 1 1 d . . .
C2 C 0.6929(4) 0.7530(17) 0.1228(4) 0.074(4) Uani 1 1 d . . .
H2 H 0.676367 0.675902 0.129504 0.089 Uiso 1 1 calc R U .
C3 C 0.7427(4) 0.752(2) 0.1328(5) 0.089(5) Uani 1 1 d . . .
H3 H 0.760488 0.669857 0.143500 0.107 Uiso 1 1 calc R U .
C4 C 0.7682(5) 0.862(2) 0.1283(7) 0.111(7) Uani 1 1 d . . .
C5 C 0.8260(5) 0.872(3) 0.1419(10) 0.179(14) Uani 1 1 d . . .
H5A H 0.843088 0.869656 0.180879 0.269 Uiso 1 1 calc R U .
H5B H 0.833843 0.957344 0.127837 0.269 Uiso 1 1 calc R U .
H5C H 0.837390 0.796972 0.125394 0.269 Uiso 1 1 calc R U .
C6 C 0.7424(8) 0.974(3) 0.1051(9) 0.131(8) Uani 1 1 d . . .
H6 H 0.760479 1.048770 0.098827 0.157 Uiso 1 1 calc R U .
C7 C 0.6876(5) 0.9848(18) 0.0893(7) 0.095(5) Uani 1 1 d . . .
H7 H 0.668867 1.061466 0.072126 0.114 Uiso 1 1 calc R U .
C8 C 0.6062(3) 0.9775(12) 0.1494(3) 0.052(2) Uani 1 1 d . . .
C9 C 0.6224(4) 0.9107(15) 0.2000(4) 0.066(3) Uani 1 1 d . . .
C10 C 0.6270(4) 0.9949(17) 0.2443(4) 0.075(4) Uani 1 1 d . . .
H10 H 0.637816 0.956515 0.279198 0.090 Uiso 1 1 calc R U .
C11 C 0.6166(5) 1.1291(18) 0.2388(4) 0.085(4) Uani 1 1 d . . .
C12 C 0.6243(5) 1.2187(18) 0.2845(5) 0.088(4) Uani 1 1 d . . .
C13 C 0.6306(5) 1.2910(17) 0.3217(5) 0.083(4) Uani 1 1 d . . .
C14 C 0.6399(5) 1.3891(15) 0.3637(4) 0.079(3) Uani 1 1 d . . .
C15 C 0.6238(5) 1.5183(18) 0.3517(4) 0.087(4) Uani 1 1 d . . .
H15 H 0.605485 1.540599 0.315387 0.104 Uiso 1 1 calc R U .
C16 C 0.6327(5) 1.6171(16) 0.3897(5) 0.077(3) Uani 1 1 d . . .
H16 H 0.618937 1.704411 0.380075 0.092 Uiso 1 1 calc R U .
C17 C 0.6625(5) 1.5880(14) 0.4430(4) 0.073(3) Uani 1 1 d . . .
C18 C 0.6762(5) 1.6923(13) 0.4829(5) 0.071(3) Uani 1 1 d . . .
C19 C 0.6866(5) 1.7872(14) 0.5115(5) 0.074(3) Uani 1 1 d . . .
C20 C 0.6994(5) 1.8987(14) 0.5462(5) 0.074(3) Uani 1 1 d . . .
C21 C 0.6988(7) 2.0306(17) 0.5241(7) 0.100(5) Uani 1 1 d . . .
H21 H 0.688330 2.041494 0.486310 0.120 Uiso 1 1 calc R U .
C22 C 0.7111(5) 1.8883(15) 0.6016(6) 0.086(4) Uani 1 1 d . . .
C23 C 0.7064(6) 1.7571(16) 0.6243(5) 0.087(4) Uani 1 1 d . . .
C24 C 0.6999(6) 1.6482(14) 0.6397(6) 0.088(4) Uani 1 1 d . . .
C25 C 0.6884(6) 1.5216(13) 0.6576(5) 0.079(4) Uani 1 1 d . . .
C26 C 0.6502(6) 1.4464(18) 0.6246(6) 0.100(5) Uani 1 1 d . . .
H26 H 0.632908 1.478144 0.589189 0.120 Uiso 1 1 calc R U .
C27 C 0.6351(6) 1.324(2) 0.6403(6) 0.107(6) Uani 1 1 d . . .
H27 H 0.608962 1.273560 0.615373 0.128 Uiso 1 1 calc R U .
C28 C 0.6584(7) 1.2772(14) 0.6927(5) 0.088(4) Uani 1 1 d . . .
C29 C 0.6435(8) 1.1546(16) 0.7090(5) 0.100(5) Uani 1 1 d . . .
C30 C 0.6336(6) 1.0498(18) 0.7234(5) 0.091(4) Uani 1 1 d . . .
C31 C 0.6224(5) 0.9183(13) 0.7393(4) 0.071(3) Uani 1 1 d . . .
C32 C 0.6032(4) 0.8157(14) 0.7022(3) 0.069(3) Uani 1 1 d . . .
C33 C 0.5928(5) 0.6873(17) 0.7197(5) 0.082(4) Uani 1 1 d . . .
H33 H 0.579523 0.617083 0.694456 0.098 Uiso 1 1 calc R U .
C34 C 0.6023(6) 0.6655(18) 0.7738(5) 0.090(4) Uani 1 1 d . . .
H34 H 0.596293 0.579624 0.785960 0.108 Uiso 1 1 calc R U .
C35 C 0.6205(5) 0.7701(16) 0.8102(4) 0.084(4) Uani 1 1 d . . .
H35 H 0.625373 0.755463 0.846921 0.100 Uiso 1 1 calc R U .
C36 C 0.6317(5) 0.8937(14) 0.7945(4) 0.076(3) Uani 1 1 d . . .
H36 H 0.645495 0.962224 0.820354 0.091 Uiso 1 1 calc R U .
C37 C 0.5932(5) 0.8330(15) 0.6460(4) 0.076(3) Uani 1 1 d . . .
C38 C 0.5836(4) 0.8394(16) 0.5983(4) 0.076(3) Uani 1 1 d . . .
C39 C 0.5722(4) 0.8479(17) 0.5416(4) 0.078(4) Uani 1 1 d . . .
C40 C 0.5615(5) 0.7279(16) 0.5106(4) 0.080(4) Uani 1 1 d . . .
H40 H 0.562534 0.643871 0.527897 0.096 Uiso 1 1 calc R U .
C41 C 0.5499(5) 0.7315(14) 0.4564(5) 0.072(3) Uani 1 1 d . . .
H41 H 0.543013 0.650797 0.435962 0.086 Uiso 1 1 calc R U .
C42 C 0.5483(4) 0.8568(14) 0.4310(4) 0.065(3) Uani 1 1 d . . .
C43 C 0.5355(4) 0.8619(12) 0.3731(4) 0.058(2) Uani 1 1 d . . .
C44 C 0.5260(3) 0.8732(11) 0.3262(3) 0.053(2) Uani 1 1 d . . .
C45 C 0.5113(3) 0.9107(9) 0.2703(3) 0.0438(18) Uani 1 1 d . . .
C46 C 0.4943(4) 1.0390(10) 0.2550(3) 0.052(2) Uani 1 1 d . . .
H46 H 0.492369 1.100992 0.281350 0.062 Uiso 1 1 calc R U .
C47 C 0.4801(4) 1.0794(8) 0.2022(4) 0.0457(19) Uani 1 1 d . . .
C48 C 0.4582(5) 1.2972(11) 0.2200(5) 0.069(3) Uani 1 1 d . . .
H48A H 0.437774 1.262461 0.239960 0.104 Uiso 1 1 calc R U .
H48B H 0.442991 1.379696 0.201063 0.104 Uiso 1 1 calc R U .
H48C H 0.492046 1.316949 0.244971 0.104 Uiso 1 1 calc R U .
C49 C 0.4826(3) 0.9856(8) 0.1643(3) 0.0384(16) Uani 1 1 d . . .
C50 C 0.4013(3) 1.0146(8) 0.0755(3) 0.0442(19) Uani 1 1 d . . .
C51 C 0.3700(4) 1.1221(10) 0.0720(4) 0.057(2) Uani 1 1 d . . .
H51 H 0.383796 1.209471 0.081424 0.069 Uiso 1 1 calc R U .
C52 C 0.3192(5) 1.1047(12) 0.0552(6) 0.071(3) Uani 1 1 d . . .
H52 H 0.297930 1.180570 0.051224 0.085 Uiso 1 1 calc R U .
C53 C 0.2985(4) 0.9773(16) 0.0441(5) 0.078(3) Uani 1 1 d . . .
C54 C 0.3304(5) 0.8712(12) 0.0446(5) 0.070(3) Uani 1 1 d . . .
H54 H 0.316309 0.784684 0.033728 0.084 Uiso 1 1 calc R U .
C55 C 0.3819(3) 0.8864(10) 0.0604(4) 0.049(2) Uani 1 1 d . . .
H55 H 0.403107 0.812302 0.060925 0.059 Uiso 1 1 calc R U .
C57 C 0.4991(3) 0.8551(8) 0.1782(3) 0.0384(15) Uani 1 1 d . . .
H57 H 0.500492 0.793399 0.151498 0.046 Uiso 1 1 calc R U .
C58 C 0.5135(3) 0.8156(9) 0.2316(3) 0.0428(17) Uani 1 1 d . . .
C59 C 0.5301(4) 0.5963(10) 0.2093(4) 0.056(2) Uani 1 1 d . . .
H59A H 0.496112 0.561631 0.191480 0.085 Uiso 1 1 calc R U .
H59B H 0.552731 0.521701 0.225821 0.085 Uiso 1 1 calc R U .
H59C H 0.541504 0.641007 0.182830 0.085 Uiso 1 1 calc R U .
C60 C 0.5606(7) 0.9689(16) 0.4613(5) 0.102(5) Uani 1 1 d . . .
H60 H 0.563106 1.052663 0.445195 0.122 Uiso 1 1 calc R U .
C61 C 0.5700(7) 0.9618(18) 0.5171(5) 0.101(5) Uani 1 1 d . . .
H61 H 0.574740 1.042777 0.537232 0.121 Uiso 1 1 calc R U .
C62 C 0.7000(10) 1.3531(18) 0.7252(5) 0.148(10) Uani 1 1 d . . .
H62 H 0.719351 1.319675 0.759717 0.178 Uiso 1 1 calc R U .
C63 C 0.7220(8) 2.0056(17) 0.6342(7) 0.107(5) Uani 1 1 d . . .
H63 H 0.726278 1.997760 0.671105 0.128 Uiso 1 1 calc R U .
C64 C 0.6783(6) 1.4561(17) 0.4556(4) 0.095(5) Uani 1 1 d . . .
H64 H 0.695314 1.433715 0.492182 0.115 Uiso 1 1 calc R U .
C65 C 0.6704(7) 1.3544(16) 0.4170(5) 0.099(5) Uani 1 1 d . . .
H65 H 0.684584 1.267373 0.426000 0.119 Uiso 1 1 calc R U .
C66 C 0.6021(4) 1.1892(15) 0.1871(4) 0.071(3) Uani 1 1 d . . .
O7 O 0.5938(4) 1.3261(12) 0.1848(3) 0.096(3) Uani 1 1 d . . .
C68 C 0.5891(5) 1.3949(15) 0.1347(5) 0.078(3) Uani 1 1 d . . .
H68A H 0.615233 1.362847 0.121681 0.117 Uiso 1 1 calc R U .
H68B H 0.592773 1.492062 0.141110 0.117 Uiso 1 1 calc R U .
H68C H 0.556068 1.375956 0.107790 0.117 Uiso 1 1 calc R U .
C69 C 0.5953(4) 1.1100(14) 0.1421(4) 0.063(3) Uani 1 1 d . . .
H69 H 0.583351 1.147974 0.107142 0.075 Uiso 1 1 calc R U .
O8 O 0.6328(3) 0.7803(10) 0.2019(3) 0.075(2) Uani 1 1 d . . .
C71 C 0.6555(6) 0.718(2) 0.2535(5) 0.102(5) Uani 1 1 d . . .
H71A H 0.683299 0.774006 0.275927 0.154 Uiso 1 1 calc R U .
H71B H 0.668205 0.628983 0.248982 0.154 Uiso 1 1 calc R U .
H71C H 0.630538 0.708668 0.270864 0.154 Uiso 1 1 calc R U .
S3 S 0.44308(7) 0.47809(19) 0.06349(8) 0.0423(4) Uani 1 1 d . . .
C80 C 0.3962(4) 0.5008(11) -0.0040(5) 0.063(3) Uani 1 1 d . . .
C81 C 0.7133(10) 1.4741(16) 0.7085(6) 0.154(11) Uani 1 1 d . . .
H81 H 0.740015 1.525107 0.732524 0.185 Uiso 1 1 calc R U .
C82 C 0.7264(7) 2.1235(17) 0.6149(8) 0.107(6) Uani 1 1 d . . .
H82 H 0.738143 2.196764 0.639016 0.128 Uiso 1 1 calc R U .
C83 C 0.7139(8) 2.146(2) 0.5583(8) 0.114(6) Uani 1 1 d . . .
H83 H 0.715595 2.233169 0.544296 0.137 Uiso 1 1 calc R U .
C56 C 0.2430(5) 0.950(2) 0.0267(9) 0.133(8) Uani 1 1 d . . .
H56A H 0.229755 0.991326 0.052369 0.199 Uiso 1 1 calc R U .
H56B H 0.237211 0.853014 0.025346 0.199 Uiso 1 1 calc R U .
H56C H 0.226107 0.989025 -0.009009 0.199 Uiso 1 1 calc R U .
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O6 Zn1 O3 83.98(16) . 2_655
O6 Zn1 O3 83.98(16) . .
O3 Zn1 O3 168.0(3) 2_655 .
O6 Zn1 O1 93.0(2) . 2_655
O3 Zn1 O1 89.3(2) 2_655 2_655
O3 Zn1 O1 91.3(2) . 2_655
O6 Zn1 O1 93.0(2) . .
O3 Zn1 O1 91.3(2) 2_655 .
O3 Zn1 O1 89.3(2) . .
O1 Zn1 O1 174.0(4) 2_655 .
O6 Zn1 O5 180.0 . .
O3 Zn1 O5 96.02(16) 2_655 .
O3 Zn1 O5 96.02(16) . .
O1 Zn1 O5 87.0(2) 2_655 .
O1 Zn1 O5 87.0(2) . .
O1 S1 C8 104.4(5) . .
O1 S1 C1 104.4(5) . .
C8 S1 C1 95.8(4) . .
O3 S2 C50 105.1(4) . .
O3 S2 C49 103.9(3) . .
C50 S2 C49 98.2(4) . .
S1 O1 Zn1 119.6(3) . .
C47 O2 C48 116.7(8) . .
S2 O3 Zn1 124.7(3) . .
C58 O4 C59 115.3(6) . .
C7 C1 C2 124.1(11) . .
C7 C1 S1 118.3(12) . .
C2 C1 S1 117.5(9) . .
C3 C2 C1 118.0(14) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C4 C3 C2 122.8(18) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C6 119.1(13) . .
C3 C4 C5 127(2) . .
C6 C4 C5 114(2) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 C7 122.6(16) . .
C4 C6 H6 118.7 . .
C7 C6 H6 118.7 . .
C1 C7 C6 112.5(18) . .
C1 C7 H7 123.7 . .
C6 C7 H7 123.7 . .
C69 C8 C9 125.0(10) . .
C69 C8 S1 119.2(7) . .
C9 C8 S1 115.8(9) . .
O8 C9 C10 126.3(11) . .
O8 C9 C8 119.2(10) . .
C10 C9 C8 114.5(13) . .
C11 C10 C9 122.5(12) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C10 C11 C66 119.5(11) . .
C10 C11 C12 123.0(13) . .
C66 C11 C12 117.2(16) . .
C13 C12 C11 180(2) . .
C12 C13 C14 174.0(17) . .
C15 C14 C65 120.0(11) . .
C15 C14 C13 120.2(11) . .
C65 C14 C13 119.5(13) . .
C14 C15 C16 123.0(11) . .
C14 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
C15 C16 C17 119.2(14) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C64 C17 C16 117.9(11) . .
C64 C17 C18 121.5(11) . .
C16 C17 C18 120.6(13) . .
C19 C18 C17 173.3(15) . .
C18 C19 C20 179.1(17) . .
C22 C20 C19 123.1(13) . .
C22 C20 C21 117.7(13) . .
C19 C20 C21 119.2(12) . .
C83 C21 C20 120.9(15) . .
C83 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C20 C22 C63 120.2(15) . .
C20 C22 C23 118.7(12) . .
C63 C22 C23 120.7(14) . .
C24 C23 C22 175.4(15) . .
C23 C24 C25 175.7(18) . .
C26 C25 C81 117.9(15) . .
C26 C25 C24 119.7(12) . .
C81 C25 C24 122.3(15) . .
C25 C26 C27 123.0(13) . .
C25 C26 H26 118.5 . .
C27 C26 H26 118.5 . .
C28 C27 C26 120.1(16) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.6(16) . .
C27 C28 C62 115.7(15) . .
C29 C28 C62 123.4(13) . .
C30 C29 C28 176.5(19) . .
C29 C30 C31 177.3(15) . .
C32 C31 C36 119.4(12) . .
C32 C31 C30 121.9(10) . .
C36 C31 C30 118.7(12) . .
C31 C32 C33 120.0(9) . .
C31 C32 C37 122.5(12) . .
C33 C32 C37 117.5(12) . .
C34 C33 C32 119.5(14) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 119.7(15) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C36 C35 C34 121.9(10) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C35 C36 C31 119.4(12) . .
C35 C36 H36 120.3 . .
C31 C36 H36 120.3 . .
C38 C37 C32 175.8(17) . .
C37 C38 C39 180(2) . .
C61 C39 C40 118.6(10) . .
C61 C39 C38 122.3(15) . .
C40 C39 C38 119.1(13) . .
C41 C40 C39 121.1(12) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C40 C41 C42 119.0(13) . .
C40 C41 H41 120.5 . .
C42 C41 H41 120.5 . .
C60 C42 C41 119.1(9) . .
C60 C42 C43 121.4(11) . .
C41 C42 C43 119.4(11) . .
C44 C43 C42 176.3(13) . .
C43 C44 C45 169.7(11) . .
C46 C45 C58 120.4(7) . .
C46 C45 C44 119.2(8) . .
C58 C45 C44 120.4(8) . .
C45 C46 C47 121.2(8) . .
C45 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
O2 C47 C46 126.2(8) . .
O2 C47 C49 115.6(7) . .
C46 C47 C49 118.1(8) . .
O2 C48 H48A 109.5 . .
O2 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O2 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C57 C49 C47 122.3(7) . .
C57 C49 S2 120.1(6) . .
C47 C49 S2 117.5(6) . .
C51 C50 C55 120.7(9) . .
C51 C50 S2 119.4(8) . .
C55 C50 S2 119.9(6) . .
C52 C51 C50 120.7(10) . .
C52 C51 H51 119.6 . .
C50 C51 H51 119.6 . .
C51 C52 C53 120.5(11) . .
C51 C52 H52 119.7 . .
C53 C52 H52 119.7 . .
C52 C53 C54 117.7(10) . .
C52 C53 C56 123.4(13) . .
C54 C53 C56 118.6(13) . .
C55 C54 C53 122.6(11) . .
C55 C54 H54 118.7 . .
C53 C54 H54 118.7 . .
C54 C55 C50 117.3(9) . .
C54 C55 H55 121.4 . .
C50 C55 H55 121.4 . .
C49 C57 C58 119.2(7) . .
C49 C57 H57 120.4 . .
C58 C57 H57 120.4 . .
O4 C58 C57 124.2(7) . .
O4 C58 C45 117.0(7) . .
C57 C58 C45 118.8(8) . .
O4 C59 H59A 109.5 . .
O4 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O4 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C42 C60 C61 119.9(14) . .
C42 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C39 C61 C60 121.9(14) . .
C39 C61 H61 119.0 . .
C60 C61 H61 119.0 . .
C81 C62 C28 122.3(14) . .
C81 C62 H62 118.9 . .
C28 C62 H62 118.9 . .
C82 C63 C22 121.9(17) . .
C82 C63 H63 119.0 . .
C22 C63 H63 119.0 . .
C17 C64 C65 123.4(11) . .
C17 C64 H64 118.3 . .
C65 C64 H64 118.3 . .
C64 C65 C14 116.1(14) . .
C64 C65 H65 121.9 . .
C14 C65 H65 121.9 . .
O7 C66 C69 123.5(11) . .
O7 C66 C11 116.4(10) . .
C69 C66 C11 120.1(14) . .
C66 O7 C68 117.5(9) . .
O7 C68 H68A 109.5 . .
O7 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
O7 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C8 C69 C66 118.2(11) . .
C8 C69 H69 120.9 . .
C66 C69 H69 120.9 . .
C9 O8 C71 118.6(11) . .
O8 C71 H71A 109.5 . .
O8 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
O8 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O9 S3 O10 115.3(6) . .
O9 S3 O11 115.2(5) . .
O10 S3 O11 115.9(4) . .
O9 S3 C80 102.6(6) . .
O10 S3 C80 100.5(5) . .
O11 S3 C80 104.3(4) . .
F6 C80 F1 109.6(9) . .
F6 C80 F5 109.3(9) . .
F1 C80 F5 106.5(11) . .
F6 C80 S3 112.3(8) . .
F1 C80 S3 110.5(8) . .
F5 C80 S3 108.4(7) . .
C25 C81 C62 120.8(17) . .
C25 C81 H81 119.6 . .
C62 C81 H81 119.6 . .
C63 C82 C83 122.0(16) . .
C63 C82 H82 119.0 . .
C83 C82 H82 119.0 . .
C21 C83 C82 116.6(16) . .
C21 C83 H83 121.7 . .
C82 C83 H83 121.7 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 2.033(7) .
Zn1 O3 2.064(4) 2_655
Zn1 O3 2.064(4) .
Zn1 O1 2.121(5) 2_655
Zn1 O1 2.121(5) .
Zn1 O5 2.143(9) .
S1 O1 1.499(7) .
S1 C8 1.801(9) .
S1 C1 1.808(10) .
S2 O3 1.501(6) .
S2 C50 1.772(9) .
S2 C49 1.776(7) .
F1 C80 1.330(13) .
O9 S3 1.419(8) .
O11 S3 1.422(6) .
O10 S3 1.420(8) .
F5 C80 1.356(14) .
F6 C80 1.280(11) .
O2 C47 1.348(11) .
O2 C48 1.409(11) .
O4 C58 1.359(11) .
O4 C59 1.423(12) .
C1 C7 1.38(2) .
C1 C2 1.40(2) .
C2 C3 1.350(14) .
C2 H2 0.9500 .
C3 C4 1.34(3) .
C3 H3 0.9500 .
C4 C6 1.36(3) .
C4 C5 1.561(17) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.47(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C69 1.352(17) .
C8 C9 1.423(14) .
C9 O8 1.326(16) .
C9 C10 1.415(17) .
C10 C11 1.36(2) .
C10 H10 0.9500 .
C11 C66 1.423(18) .
C11 C12 1.460(17) .
C12 C13 1.186(17) .
C13 C14 1.436(17) .
C14 C15 1.36(2) .
C14 C65 1.421(17) .
C15 C16 1.37(2) .
C15 H15 0.9500 .
C16 C17 1.404(16) .
C16 H16 0.9500 .
C17 C64 1.39(2) .
C17 C18 1.436(16) .
C18 C19 1.182(18) .
C19 C20 1.407(19) .
C20 C22 1.40(2) .
C20 C21 1.43(2) .
C21 C83 1.43(3) .
C21 H21 0.9500 .
C22 C63 1.42(2) .
C22 C23 1.46(2) .
C23 C24 1.19(2) .
C24 C25 1.42(2) .
C25 C26 1.36(2) .
C25 C81 1.373(18) .
C26 C27 1.40(2) .
C26 H26 0.9500 .
C27 C28 1.397(18) .
C27 H27 0.9500 .
C28 C29 1.41(2) .
C28 C62 1.41(3) .
C29 C30 1.18(2) .
C30 C31 1.44(2) .
C31 C32 1.391(18) .
C31 C36 1.420(14) .
C32 C33 1.43(2) .
C32 C37 1.433(12) .
C33 C34 1.385(16) .
C33 H33 0.9500 .
C34 C35 1.39(2) .
C34 H34 0.9500 .
C35 C36 1.37(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.201(14) .
C38 C39 1.431(13) .
C39 C61 1.30(2) .
C39 C40 1.42(2) .
C40 C41 1.362(15) .
C40 H40 0.9500 .
C41 C42 1.410(19) .
C41 H41 0.9500 .
C42 C60 1.347(19) .
C42 C43 1.454(12) .
C43 C44 1.186(12) .
C44 C45 1.447(11) .
C45 C46 1.374(13) .
C45 C58 1.416(11) .
C46 C47 1.379(12) .
C46 H46 0.9500 .
C47 C49 1.392(11) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C57 1.385(12) .
C50 C51 1.374(12) .
C50 C55 1.391(13) .
C51 C52 1.369(16) .
C51 H51 0.9500 .
C52 C53 1.384(18) .
C52 H52 0.9500 .
C53 C54 1.389(18) .
C53 C56 1.508(16) .
C54 C55 1.387(15) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C57 C58 1.390(11) .
C57 H57 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C61 1.417(15) .
C60 H60 0.9500 .
C61 H61 0.9500 .
C62 C81 1.38(3) .
C62 H62 0.9500 .
C63 C82 1.30(2) .
C63 H63 0.9500 .
C64 C65 1.401(17) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 O7 1.379(18) .
C66 C69 1.388(14) .
O7 C68 1.462(17) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69 0.9500 .
O8 C71 1.436(16) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
S3 C80 1.838(12) .
C81 H81 0.9500 .
C82 C83 1.44(3) .
C82 H82 0.9500 .
C83 H83 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
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
C8 S1 O1 Zn1 -100.4(4)
C1 S1 O1 Zn1 159.6(5)
C50 S2 O3 Zn1 96.4(4)
C49 S2 O3 Zn1 -160.9(4)
O1 S1 C1 C7 31.4(10)
C8 S1 C1 C7 -75.1(10)
O1 S1 C1 C2 -148.7(8)
C8 S1 C1 C2 104.8(8)
C7 C1 C2 C3 2.8(17)
S1 C1 C2 C3 -177.0(8)
C1 C2 C3 C4 6.0(18)
C2 C3 C4 C6 -10(2)
C2 C3 C4 C5 176.5(13)
C3 C4 C6 C7 6(2)
C5 C4 C6 C7 -179.9(14)
C2 C1 C7 C6 -6.3(18)
S1 C1 C7 C6 173.5(10)
C4 C6 C7 C1 2(2)
O1 S1 C8 C69 -5.9(8)
C1 S1 C8 C69 100.7(9)
O1 S1 C8 C9 174.2(6)
C1 S1 C8 C9 -79.2(8)
C69 C8 C9 O8 -178.9(9)
S1 C8 C9 O8 1.0(12)
C69 C8 C9 C10 -0.3(14)
S1 C8 C9 C10 179.6(7)
O8 C9 C10 C11 178.5(12)
C8 C9 C10 C11 0.1(16)
C9 C10 C11 C66 -2(2)
C9 C10 C11 C12 -175.9(11)
C65 C14 C15 C16 -5(2)
C13 C14 C15 C16 -178.0(13)
C14 C15 C16 C17 4(2)
C15 C16 C17 C64 -5(2)
C15 C16 C17 C18 174.5(13)
C22 C20 C21 C83 5(2)
C19 C20 C21 C83 -176.9(16)
C19 C20 C22 C63 -177.9(15)
C21 C20 C22 C63 0(2)
C19 C20 C22 C23 -5(2)
C21 C20 C22 C23 173.2(15)
C81 C25 C26 C27 0(3)
C24 C25 C26 C27 -176.6(18)
C25 C26 C27 C28 2(3)
C26 C27 C28 C29 180.0(17)
C26 C27 C28 C62 -6(3)
C36 C31 C32 C33 0.2(18)
C30 C31 C32 C33 179.8(12)
C36 C31 C32 C37 -179.5(11)
C30 C31 C32 C37 0.1(19)
C31 C32 C33 C34 -0.3(19)
C37 C32 C33 C34 179.4(12)
C32 C33 C34 C35 2(2)
C33 C34 C35 C36 -3(2)
C34 C35 C36 C31 3(2)
C32 C31 C36 C35 -1.4(18)
C30 C31 C36 C35 179.0(13)
C61 C39 C40 C41 1(2)
C38 C39 C40 C41 179.2(11)
C39 C40 C41 C42 -0.3(19)
C40 C41 C42 C60 3.2(19)
C40 C41 C42 C43 -179.4(11)
C43 C44 C45 C46 5(6)
C43 C44 C45 C58 -174(6)
C58 C45 C46 C47 -1.4(14)
C44 C45 C46 C47 179.7(9)
C48 O2 C47 C46 4.7(14)
C48 O2 C47 C49 -179.6(9)
C45 C46 C47 O2 176.7(9)
C45 C46 C47 C49 1.2(14)
O2 C47 C49 C57 -176.6(8)
C46 C47 C49 C57 -0.6(13)
O2 C47 C49 S2 6.8(11)
C46 C47 C49 S2 -177.2(7)
O3 S2 C49 C57 -11.5(7)
C50 S2 C49 C57 96.4(7)
O3 S2 C49 C47 165.1(6)
C50 S2 C49 C47 -87.0(7)
O3 S2 C50 C51 -151.9(7)
C49 S2 C50 C51 101.2(8)
O3 S2 C50 C55 25.9(8)
C49 S2 C50 C55 -81.1(7)
C55 C50 C51 C52 1.9(15)
S2 C50 C51 C52 179.7(9)
C50 C51 C52 C53 3.4(18)
C51 C52 C53 C54 -7(2)
C51 C52 C53 C56 178.5(15)
C52 C53 C54 C55 5.8(19)
C56 C53 C54 C55 -179.5(14)
C53 C54 C55 C50 -0.8(16)
C51 C50 C55 C54 -3.2(13)
S2 C50 C55 C54 179.1(7)
C47 C49 C57 C58 0.3(12)
S2 C49 C57 C58 176.8(6)
C59 O4 C58 C57 -2.4(12)
C59 O4 C58 C45 177.9(8)
C49 C57 C58 O4 179.7(8)
C49 C57 C58 C45 -0.6(11)
C46 C45 C58 O4 -179.2(8)
C44 C45 C58 O4 -0.4(12)
C46 C45 C58 C57 1.1(12)
C44 C45 C58 C57 179.9(8)
C41 C42 C60 C61 -7(2)
C43 C42 C60 C61 176.1(14)
C40 C39 C61 C60 -4(2)
C38 C39 C61 C60 177.4(15)
C42 C60 C61 C39 7(3)
C27 C28 C62 C81 7(3)
C29 C28 C62 C81 -179(2)
C20 C22 C63 C82 -7(3)
C23 C22 C63 C82 -180.0(17)
C16 C17 C64 C65 7(3)
C18 C17 C64 C65 -172.9(15)
C17 C64 C65 C14 -7(3)
C15 C14 C65 C64 6(2)
C13 C14 C65 C64 179.1(16)
C10 C11 C66 O7 -177.8(12)
C12 C11 C66 O7 -3.6(18)
C10 C11 C66 C69 4.3(19)
C12 C11 C66 C69 178.5(11)
C69 C66 O7 C68 -14.6(18)
C11 C66 O7 C68 167.6(11)
C9 C8 C69 C66 2.5(15)
S1 C8 C69 C66 -177.4(8)
O7 C66 C69 C8 177.8(11)
C11 C66 C69 C8 -4.4(16)
C10 C9 O8 C71 -6.6(17)
C8 C9 O8 C71 171.7(10)
O9 S3 C80 F6 -64.5(9)
O10 S3 C80 F6 54.6(9)
O11 S3 C80 F6 175.0(8)
O9 S3 C80 F1 58.1(10)
O10 S3 C80 F1 177.2(9)
O11 S3 C80 F1 -62.4(9)
O9 S3 C80 F5 174.5(8)
O10 S3 C80 F5 -66.4(8)
O11 S3 C80 F5 54.0(8)
C26 C25 C81 C62 1(3)
C24 C25 C81 C62 178(2)
C28 C62 C81 C25 -4(4)
C22 C63 C82 C83 8(3)
C20 C21 C83 C82 -4(3)
C63 C82 C83 C21 -3(3)
