# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_DMOF2
_database_code_depnum_ccdc_archive 'CCDC 1566325'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            DMOF2
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H33 F6 N2 O10 S2 Zn2, 2.456(C3 H7 N O)'
_chemical_formula_sum            'C60.37 H50.19 F6 N4.46 O12.46 S2 Zn2'
_chemical_formula_weight         1346.24

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.169(3)
_cell_length_b                   14.536(4)
_cell_length_c                   21.343(6)
_cell_angle_alpha                71.760(4)
_cell_angle_beta                 76.741(4)
_cell_angle_gamma                68.321(5)
_cell_volume                     3032.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1288
_cell_measurement_theta_min      2.416
_cell_measurement_theta_max      20.147

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1378
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.944
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8207
_exptl_absorpt_correction_T_max  0.8920
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19415
_diffrn_reflns_av_unetI/netI     0.1551
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.979
_diffrn_reflns_theta_max         28.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             13516
_reflns_number_gt                7362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13516
_refine_ls_number_parameters     822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.88335(6) 0.87409(4) 0.21742(3) 0.02010(16) Uani 1 1 d . . . . .
Zn2 Zn 0.78354(7) 0.98872(5) 0.07035(3) 0.02158(17) Uani 1 1 d . . . . .
S2 S 0.85293(15) 0.95274(11) -0.44804(7) 0.0271(3) Uani 1 1 d . . . . .
S1 S 0.48589(15) 1.17653(11) -0.23652(7) 0.0291(4) Uani 1 1 d . . . . .
O1 O 0.8496(4) 0.7281(3) 0.26250(16) 0.0224(8) Uani 1 1 d . . . . .
O2 O 1.0433(4) 0.7447(2) 0.23448(16) 0.0212(8) Uani 1 1 d . . . . .
O9 O 0.8885(4) 1.8494(2) 0.11074(16) 0.0221(8) Uani 1 1 d . . . . .
O6 O 0.9562(4) 0.9873(3) 0.16597(17) 0.0252(9) Uani 1 1 d . . . . .
O4 O 1.6968(4) -0.0453(3) 0.21508(17) 0.0247(9) Uani 1 1 d . . . . .
F6 F 0.7123(4) 1.3662(2) -0.55413(15) 0.0420(10) Uani 1 1 d . . . . .
O7 O 0.8941(4) 1.0717(3) 0.06545(17) 0.0272(9) Uani 1 1 d . . . . .
O8 O 1.1122(4) 1.3786(3) 0.12247(18) 0.0282(9) Uani 1 1 d . . . . .
F5 F 0.9149(4) 1.2871(3) -0.54112(16) 0.0418(9) Uani 1 1 d . . . . .
O10 O 0.7177(4) 1.8323(3) 0.08495(18) 0.0271(9) Uani 1 1 d . . . . .
C52 C 0.6122(5) 1.0602(4) -0.1041(2) 0.0231(12) Uani 1 1 d . . . . .
H52 H 0.548085 1.041647 -0.115223 0.028 Uiso 1 1 calc R U . . .
O3 O 1.2028(4) 0.2616(3) 0.3351(2) 0.0393(11) Uani 1 1 d . . . . .
N1 N 0.7448(4) 1.0394(3) -0.0237(2) 0.0203(10) Uani 1 1 d . . . . .
O5 O 1.6244(4) 0.0587(3) 0.12069(17) 0.0294(9) Uani 1 1 d . . . . .
F2 F 0.5754(4) 1.4628(3) -0.42774(18) 0.0578(12) Uani 1 1 d . . . . .
C26 C 1.1005(5) 1.5453(4) 0.1150(2) 0.0196(12) Uani 1 1 d . . . . .
H26 H 1.192133 1.521420 0.114294 0.024 Uiso 1 1 calc R U . . .
C53 C 0.6562(5) 1.0143(4) -0.0429(2) 0.0220(12) Uani 1 1 d . . . . .
H53 H 0.622836 0.962960 -0.012981 0.026 Uiso 1 1 calc R U . . .
C38 C 0.7966(6) 1.3249(4) -0.5086(3) 0.0329(15) Uani 1 1 d . . . . .
C15 C 0.9436(5) 1.0618(4) 0.1161(2) 0.0188(12) Uani 1 1 d . . . . .
N2 N 0.8718(5) 0.9180(3) -0.6931(2) 0.0276(11) Uani 1 1 d . . . . .
H2 H 0.880926 0.894927 -0.728063 0.033 Uiso 1 1 calc R U . . .
C3 C 1.1640(6) 0.5340(4) 0.2713(3) 0.0275(13) Uani 1 1 d . . . . .
H3 H 1.215820 0.577793 0.254240 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9884(5) 1.1469(4) 0.1160(2) 0.0196(12) Uani 1 1 d . . . . .
C19 C 1.0622(6) 1.3053(4) 0.1204(3) 0.0247(13) Uani 1 1 d . . . . .
C10 C 1.6172(5) 0.0313(4) 0.1838(3) 0.0210(12) Uani 1 1 d . . . . .
F1 F 0.7249(5) 1.4241(3) -0.36703(16) 0.0619(13) Uani 1 1 d . . . . .
C24 C 0.8265(6) 1.7933(4) 0.1030(3) 0.0240(13) Uani 1 1 d . . . . .
C40 C 0.7843(6) 1.1455(4) -0.4601(3) 0.0243(13) Uani 1 1 d . . . . .
C30 C 0.7545(6) 1.1595(4) -0.1304(2) 0.0235(13) Uani 1 1 d . . . . .
H30 H 0.791418 1.209049 -0.159984 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8982(6) 1.6828(4) 0.1122(2) 0.0208(12) Uani 1 1 d . . . . .
C6 C 1.3068(6) 0.2107(4) 0.2958(3) 0.0280(13) Uani 1 1 d . . . . .
C25 C 1.0305(6) 1.6467(4) 0.1122(2) 0.0224(13) Uani 1 1 d . . . . .
H25 H 1.074638 1.692379 0.110313 0.027 Uiso 1 1 calc R U . . .
F4 F 0.7609(5) 1.5027(3) -0.52038(17) 0.0645(13) Uani 1 1 d . . . . .
C35 C 0.6997(6) 1.2884(4) -0.3977(3) 0.0256(13) Uani 1 1 d . . . . .
F3 F 0.9109(5) 1.3889(3) -0.46197(19) 0.0618(12) Uani 1 1 d . . . . .
C39 C 0.7571(5) 1.2463(4) -0.4498(2) 0.0222(12) Uani 1 1 d . . . . .
C1 C 0.9708(6) 0.6887(4) 0.2570(2) 0.0204(12) Uani 1 1 d . . . . .
C14 C 0.9565(6) 0.5114(4) 0.2997(3) 0.0264(13) Uani 1 1 d . . . . .
H14 H 0.864455 0.539416 0.302766 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7917(5) 1.1117(4) -0.0676(2) 0.0221(12) Uani 1 1 d . . . . .
H29 H 0.853469 1.130670 -0.054745 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8409(6) 0.9925(4) -0.5828(3) 0.0244(13) Uani 1 1 d . . . . .
C31 C 0.6620(5) 1.1341(4) -0.1497(2) 0.0203(12) Uani 1 1 d . . . . .
C20 C 1.0348(6) 1.4786(4) 0.1187(2) 0.0223(12) Uani 1 1 d . . . . .
C5 C 1.1476(6) 0.3676(4) 0.3119(3) 0.0298(14) Uani 1 1 d . . . . .
C2 C 1.0307(6) 0.5765(4) 0.2776(2) 0.0225(12) Uani 1 1 d . . . . .
C22 C 0.8341(6) 1.6145(4) 0.1171(3) 0.0268(13) Uani 1 1 d . . . . .
H22 H 0.742417 1.638532 0.117943 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6961(6) 1.2214(4) -0.2721(2) 0.0239(13) Uani 1 1 d . . . . .
H33 H 0.774407 1.232139 -0.271079 0.029 Uiso 1 1 calc R U . . .
C7 C 1.3206(6) 0.2434(4) 0.2274(3) 0.0288(14) Uani 1 1 d . . . . .
H7 H 1.262752 0.306126 0.205581 0.035 Uiso 1 1 calc R U . . .
C11 C 1.4933(6) 0.0643(4) 0.2920(3) 0.0269(13) Uani 1 1 d . . . . .
H11 H 1.553760 0.003484 0.314019 0.032 Uiso 1 1 calc R U . . .
C13 C 1.0146(6) 0.4060(4) 0.3172(3) 0.0266(13) Uani 1 1 d . . . . .
H13 H 0.963528 0.361602 0.332516 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6399(6) 1.2463(4) -0.3312(2) 0.0239(13) Uani 1 1 d . . . . .
C42 C 0.8237(6) 1.0328(4) -0.5254(3) 0.0267(13) Uani 1 1 d . . . . .
C51 C 0.4364(6) 1.2438(5) -0.3685(3) 0.0355(15) Uani 1 1 d . . . . .
H51A H 0.450253 1.297162 -0.408201 0.053 Uiso 1 1 calc R U . . .
H51B H 0.345835 1.265333 -0.348083 0.053 Uiso 1 1 calc R U . . .
H51C H 0.455261 1.180108 -0.381195 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9022(6) 1.5116(4) 0.1208(3) 0.0260(13) Uani 1 1 d . . . . .
H21 H 0.857877 1.465079 0.124655 0.031 Uiso 1 1 calc R U . . .
C48 C 0.8171(6) 1.0522(4) -0.4128(3) 0.0271(13) Uani 1 1 d . . . . .
C28 C 1.0256(6) 1.1466(4) 0.1737(3) 0.0337(16) Uani 1 1 d . . . . .
H28 H 1.027161 1.090906 0.211789 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6246(5) 1.1803(4) -0.2171(2) 0.0218(12) Uani 1 1 d . . . . .
C9 C 1.5061(6) 0.0939(4) 0.2227(3) 0.0249(13) Uani 1 1 d . . . . .
C12 C 1.3932(6) 0.1228(4) 0.3287(3) 0.0284(14) Uani 1 1 d . . . . .
H12 H 1.384039 0.102904 0.375956 0.034 Uiso 1 1 calc R U . . .
C41 C 0.7904(6) 1.1319(4) -0.5240(3) 0.0273(13) Uani 1 1 d . . . . .
H41 H 0.772706 1.187315 -0.562375 0.033 Uiso 1 1 calc R U . . .
C4 C 1.2240(6) 0.4300(4) 0.2891(3) 0.0326(14) Uani 1 1 d . . . . .
H4 H 1.315969 0.401805 0.285749 0.039 Uiso 1 1 calc R U . . .
C49 C 0.8297(6) 1.0260(4) -0.3405(3) 0.0361(16) Uani 1 1 d . . . . .
H49A H 0.867552 1.072033 -0.332906 0.054 Uiso 1 1 calc R U . . .
H49B H 0.886193 0.955134 -0.326853 0.054 Uiso 1 1 calc R U . . .
H49C H 0.743697 1.033693 -0.314371 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9879(6) 1.2275(4) 0.0611(3) 0.0310(15) Uani 1 1 d . . . . .
H17 H 0.961341 1.229007 0.021439 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6978(8) 1.3971(5) -0.4156(3) 0.0420(18) Uani 1 1 d . . . . .
C46 C 0.9056(6) 0.8534(4) -0.6352(3) 0.0299(14) Uani 1 1 d . . . . .
H46 H 0.940442 0.781985 -0.631892 0.036 Uiso 1 1 calc R U . . .
C50 C 0.5249(6) 1.2265(4) -0.3197(3) 0.0269(13) Uani 1 1 d . . . . .
C44 C 0.8080(6) 1.0579(4) -0.6439(3) 0.0316(15) Uani 1 1 d . . . . .
H44 H 0.774495 1.129750 -0.648951 0.038 Uiso 1 1 calc R U . . .
C8 C 1.4196(5) 0.1835(4) 0.1913(3) 0.0261(13) Uani 1 1 d . . . . .
H8 H 1.428434 0.204165 0.144090 0.031 Uiso 1 1 calc R U . . .
C27 C 1.0605(7) 1.2270(4) 0.1759(3) 0.0357(16) Uani 1 1 d . . . . .
H27 H 1.083232 1.227872 0.215863 0.043 Uiso 1 1 calc R U . . .
C47 C 0.8907(7) 0.8888(4) -0.5800(3) 0.0367(16) Uani 1 1 d . . . . .
H47 H 0.915036 0.841144 -0.539266 0.044 Uiso 1 1 calc R U . . .
C37 C 0.7937(8) 1.4094(5) -0.4787(3) 0.0429(18) Uani 1 1 d . . . . .
C18 C 1.0265(6) 1.3071(4) 0.0635(3) 0.0328(15) Uani 1 1 d . . . . .
H18 H 1.027708 1.362397 0.025353 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8239(6) 1.0184(4) -0.6973(3) 0.0287(14) Uani 1 1 d . . . . .
H45 H 0.799875 1.064229 -0.738605 0.034 Uiso 1 1 calc R U . . .
O13 O 1.4316(5) 0.4549(4) 0.0857(3) 0.0573(17) Uani 0.918(6) 1 d . . P . .
O12 O 0.7606(7) 0.3033(4) 0.3144(3) 0.071(2) Uani 0.929(7) 1 d . . P . .
N5 N 1.5070(6) 0.3366(4) 0.0225(3) 0.0459(18) Uani 0.918(6) 1 d . . P . .
N4 N 0.6204(6) 0.4125(5) 0.2417(3) 0.0548(19) Uani 0.929(7) 1 d . . P . .
C61 C 1.6364(8) 0.3147(5) 0.0276(4) 0.052(2) Uani 0.918(6) 1 d . . P . .
H61A H 1.643663 0.356175 0.054067 0.078 Uiso 0.918(6) 1 calc R U P . .
H61B H 1.683909 0.330466 -0.017010 0.078 Uiso 0.918(6) 1 calc R U P . .
H61C H 1.673472 0.241989 0.049175 0.078 Uiso 0.918(6) 1 calc R U P . .
C60 C 1.4153(9) 0.4055(6) 0.0519(4) 0.051(2) Uani 0.918(6) 1 d . . P . .
H60 H 1.328110 0.418239 0.046294 0.061 Uiso 0.918(6) 1 calc R U P . .
N3 N 1.4109(9) 0.2182(7) 0.4688(4) 0.039(2) Uani 0.609(6) 1 d . . P . .
C62 C 1.4699(9) 0.2829(6) -0.0121(4) 0.069(3) Uani 0.918(6) 1 d . . P . .
H62A H 1.375835 0.295970 -0.002335 0.104 Uiso 0.918(6) 1 calc R U P . .
H62B H 1.515058 0.209279 0.002554 0.104 Uiso 0.918(6) 1 calc R U P . .
H62C H 1.493622 0.306720 -0.060067 0.104 Uiso 0.918(6) 1 calc R U P . .
C57 C 0.6896(10) 0.3904(7) 0.2896(4) 0.068(3) Uani 0.929(7) 1 d . . P . .
H57 H 0.685021 0.444831 0.306533 0.082 Uiso 0.929(7) 1 calc R U P . .
O11 O 1.4107(9) 0.0756(7) 0.5534(4) 0.073(3) Uani 0.609(6) 1 d . . P . .
C59 C 0.5413(9) 0.5152(6) 0.2140(5) 0.098(4) Uani 0.929(7) 1 d . . P . .
H59A H 0.548824 0.561791 0.236515 0.147 Uiso 0.929(7) 1 calc R U P . .
H59B H 0.450456 0.517957 0.220339 0.147 Uiso 0.929(7) 1 calc R U P . .
H59C H 0.570864 0.535729 0.166393 0.147 Uiso 0.929(7) 1 calc R U P . .
C54 C 1.4629(12) 0.1232(9) 0.5004(6) 0.049(3) Uani 0.609(6) 1 d . . P . .
H54 H 1.546679 0.086873 0.482168 0.059 Uiso 0.609(6) 1 calc R U P . .
C58 C 0.6303(10) 0.3336(7) 0.2122(5) 0.086(3) Uani 0.929(7) 1 d . . P . .
H58A H 0.718041 0.310605 0.188809 0.128 Uiso 0.929(7) 1 calc R U P . .
H58B H 0.566762 0.360261 0.180661 0.128 Uiso 0.929(7) 1 calc R U P . .
H58C H 0.612765 0.275825 0.247122 0.128 Uiso 0.929(7) 1 calc R U P . .
C56 C 1.4840(13) 0.2694(8) 0.4101(6) 0.058(4) Uani 0.609(6) 1 d . . P . .
H56A H 1.497257 0.326154 0.419981 0.087 Uiso 0.609(6) 1 calc R U P . .
H56B H 1.434731 0.295868 0.372116 0.087 Uiso 0.609(6) 1 calc R U P . .
H56C H 1.568488 0.220191 0.399249 0.087 Uiso 0.609(6) 1 calc R U P . .
C55 C 1.2822(13) 0.2783(9) 0.4881(7) 0.067(4) Uani 0.609(6) 1 d . . P . .
H55A H 1.237427 0.234308 0.521872 0.100 Uiso 0.609(6) 1 calc R U P . .
H55B H 1.235058 0.310847 0.449201 0.100 Uiso 0.609(6) 1 calc R U P . .
H55C H 1.285453 0.331062 0.506491 0.100 Uiso 0.609(6) 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.981(4) 1_465 ?
Zn1 O6 2.005(3) . ?
Zn1 O2 2.061(4) . ?
Zn1 N2 2.158(4) 1_556 ?
Zn1 O1 2.172(3) . ?
Zn1 O9 2.398(3) 1_545 ?
Zn1 H2 1.283(4) 1_556 ?
Zn2 O5 1.955(4) 1_465 ?
Zn2 O9 1.958(3) 1_545 ?
Zn2 O7 1.988(3) . ?
Zn2 N1 1.999(4) . ?
Zn2 C24 2.587(5) 1_545 ?
S2 C48 1.712(5) . ?
S2 C42 1.718(5) . ?
S1 C50 1.715(5) . ?
S1 C32 1.716(5) . ?
O1 C1 1.253(6) . ?
O2 C1 1.269(6) . ?
O9 C24 1.315(6) . ?
O6 C15 1.250(5) . ?
O4 C10 1.246(6) . ?
F6 C38 1.352(6) . ?
O7 C15 1.269(6) . ?
O8 C20 1.378(6) . ?
O8 C19 1.389(6) . ?
F5 C38 1.345(7) . ?
O10 C24 1.231(7) . ?
C52 C53 1.378(7) . ?
C52 C31 1.395(7) . ?
C52 H52 0.9500 . ?
O3 C6 1.382(6) . ?
O3 C5 1.399(6) . ?
N1 C29 1.350(6) . ?
N1 C53 1.351(6) . ?
O5 C10 1.272(6) . ?
F2 C36 1.374(8) . ?
C26 C25 1.379(7) . ?
C26 C20 1.391(7) . ?
C26 H26 0.9500 . ?
C53 H53 0.9500 . ?
C38 C39 1.516(7) . ?
C38 C37 1.539(8) . ?
C15 C16 1.495(6) . ?
N2 C46 1.333(6) . ?
N2 C45 1.337(6) . ?
N2 H2 0.8800 . ?
C3 C4 1.375(7) . ?
C3 C2 1.377(8) . ?
C3 H3 0.9500 . ?
C16 C17 1.374(7) . ?
C16 C28 1.384(7) . ?
C19 C18 1.353(7) . ?
C19 C27 1.363(7) . ?
C10 C9 1.491(7) . ?
F1 C36 1.343(6) . ?
C24 C23 1.478(7) . ?
C40 C48 1.392(7) . ?
C40 C41 1.421(7) . ?
C40 C39 1.460(7) . ?
C30 C29 1.381(7) . ?
C30 C31 1.396(7) . ?
C30 H30 0.9500 . ?
C23 C25 1.373(7) . ?
C23 C22 1.390(7) . ?
C6 C12 1.376(7) . ?
C6 C7 1.377(7) . ?
C25 H25 0.9500 . ?
F4 C37 1.339(6) . ?
C35 C39 1.352(7) . ?
C35 C34 1.470(7) . ?
C35 C36 1.499(7) . ?
F3 C37 1.337(8) . ?
C1 C2 1.478(7) . ?
C14 C2 1.387(7) . ?
C14 C13 1.388(7) . ?
C14 H14 0.9500 . ?
C29 H29 0.9500 . ?
C43 C47 1.387(7) . ?
C43 C44 1.387(7) . ?
C43 C42 1.463(7) . ?
C31 C32 1.471(7) . ?
C20 C21 1.372(8) . ?
C5 C13 1.372(8) . ?
C5 C4 1.375(8) . ?
C22 C21 1.392(7) . ?
C22 H22 0.9500 . ?
C33 C32 1.361(7) . ?
C33 C34 1.423(7) . ?
C33 H33 0.9500 . ?
C7 C8 1.375(7) . ?
C7 H7 0.9500 . ?
C11 C12 1.379(7) . ?
C11 C9 1.393(7) . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C34 C50 1.370(8) . ?
C42 C41 1.356(7) . ?
C51 C50 1.501(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C21 H21 0.9500 . ?
C48 C49 1.496(7) . ?
C28 C27 1.377(7) . ?
C28 H28 0.9500 . ?
C9 C8 1.378(7) . ?
C12 H12 0.9500 . ?
C41 H41 0.9500 . ?
C4 H4 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C17 C18 1.394(7) . ?
C17 H17 0.9500 . ?
C36 C37 1.524(9) . ?
C46 C47 1.381(7) . ?
C46 H46 0.9500 . ?
C44 C45 1.379(7) . ?
C44 H44 0.9500 . ?
C8 H8 0.9500 . ?
C27 H27 0.9500 . ?
C47 H47 0.9500 . ?
C18 H18 0.9500 . ?
C45 H45 0.9500 . ?
O13 C60 1.246(8) . ?
O12 C57 1.242(9) . ?
N5 C60 1.336(9) . ?
N5 C61 1.383(9) . ?
N5 C62 1.437(9) . ?
N4 C57 1.310(10) . ?
N4 C58 1.431(10) . ?
N4 C59 1.439(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60 0.9500 . ?
N3 C54 1.304(13) . ?
N3 C55 1.423(14) . ?
N3 C56 1.479(14) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C57 H57 0.9500 . ?
O11 C54 1.266(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C54 H54 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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
_geom_angle_publ_flag
O4 Zn1 O6 97.82(15) 1_465 . ?
O4 Zn1 O2 156.85(14) 1_465 . ?
O6 Zn1 O2 104.98(15) . . ?
O4 Zn1 N2 87.95(16) 1_465 1_556 ?
O6 Zn1 N2 88.48(15) . 1_556 ?
O2 Zn1 N2 96.51(15) . 1_556 ?
O4 Zn1 O1 94.64(14) 1_465 . ?
O6 Zn1 O1 165.73(15) . . ?
O2 Zn1 O1 62.24(14) . . ?
N2 Zn1 O1 98.91(15) 1_556 . ?
O4 Zn1 O9 88.41(13) 1_465 1_545 ?
O6 Zn1 O9 85.27(12) . 1_545 ?
O2 Zn1 O9 89.50(12) . 1_545 ?
N2 Zn1 O9 172.28(14) 1_556 1_545 ?
O1 Zn1 O9 88.17(12) . 1_545 ?
O4 Zn1 H2 90.6(2) 1_465 1_556 ?
O6 Zn1 H2 90.2(2) . 1_556 ?
O2 Zn1 H2 93.3(2) . 1_556 ?
N2 Zn1 H2 3.34(8) 1_556 1_556 ?
O1 Zn1 H2 96.6(2) . 1_556 ?
O9 Zn1 H2 175.2(2) 1_545 1_556 ?
O5 Zn2 O9 120.06(15) 1_465 1_545 ?
O5 Zn2 O7 100.19(16) 1_465 . ?
O9 Zn2 O7 103.02(15) 1_545 . ?
O5 Zn2 N1 104.31(17) 1_465 . ?
O9 Zn2 N1 124.91(15) 1_545 . ?
O7 Zn2 N1 99.16(15) . . ?
O5 Zn2 C24 111.44(17) 1_465 1_545 ?
O9 Zn2 C24 29.72(16) 1_545 1_545 ?
O7 Zn2 C24 132.08(18) . 1_545 ?
N1 Zn2 C24 106.38(16) . 1_545 ?
C48 S2 C42 93.0(3) . . ?
C50 S1 C32 92.4(3) . . ?
C1 O1 Zn1 86.3(3) . . ?
C1 O2 Zn1 90.9(3) . . ?
C24 O9 Zn2 102.7(3) . 1_565 ?
C24 O9 Zn1 121.8(3) . 1_565 ?
Zn2 O9 Zn1 97.62(13) 1_565 1_565 ?
C15 O6 Zn1 142.7(3) . . ?
C10 O4 Zn1 144.8(4) . 1_645 ?
C15 O7 Zn2 120.6(3) . . ?
C20 O8 C19 121.4(4) . . ?
C53 C52 C31 119.8(5) . . ?
C53 C52 H52 120.1 . . ?
C31 C52 H52 120.1 . . ?
C6 O3 C5 118.2(4) . . ?
C29 N1 C53 117.3(4) . . ?
C29 N1 Zn2 120.7(3) . . ?
C53 N1 Zn2 121.3(3) . . ?
C10 O5 Zn2 117.4(4) . 1_645 ?
C25 C26 C20 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C20 C26 H26 120.5 . . ?
N1 C53 C52 122.8(5) . . ?
N1 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
F5 C38 F6 106.7(4) . . ?
F5 C38 C39 113.5(5) . . ?
F6 C38 C39 112.3(5) . . ?
F5 C38 C37 110.8(5) . . ?
F6 C38 C37 108.8(5) . . ?
C39 C38 C37 104.7(4) . . ?
O6 C15 O7 125.0(4) . . ?
O6 C15 C16 117.8(4) . . ?
O7 C15 C16 117.2(4) . . ?
C46 N2 C45 118.9(5) . . ?
C46 N2 Zn1 125.3(4) . 1_554 ?
C45 N2 Zn1 115.9(4) . 1_554 ?
C46 N2 H2 120.6 . . ?
C45 N2 H2 120.6 . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C17 C16 C28 119.3(5) . . ?
C17 C16 C15 121.4(5) . . ?
C28 C16 C15 119.2(4) . . ?
C18 C19 C27 121.1(5) . . ?
C18 C19 O8 120.8(5) . . ?
C27 C19 O8 117.8(5) . . ?
O4 C10 O5 123.9(5) . . ?
O4 C10 C9 118.0(5) . . ?
O5 C10 C9 118.1(5) . . ?
O10 C24 O9 121.3(5) . . ?
O10 C24 C23 122.1(5) . . ?
O9 C24 C23 116.4(5) . . ?
O10 C24 Zn2 74.4(3) . 1_565 ?
O9 C24 Zn2 47.6(2) . 1_565 ?
C23 C24 Zn2 159.6(4) . 1_565 ?
C48 C40 C41 111.6(5) . . ?
C48 C40 C39 126.4(5) . . ?
C41 C40 C39 121.8(5) . . ?
C29 C30 C31 119.1(5) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C25 C23 C22 118.9(5) . . ?
C25 C23 C24 120.5(5) . . ?
C22 C23 C24 120.6(5) . . ?
C12 C6 C7 121.8(5) . . ?
C12 C6 O3 116.2(5) . . ?
C7 C6 O3 122.0(5) . . ?
C23 C25 C26 121.3(5) . . ?
C23 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C39 C35 C34 131.1(5) . . ?
C39 C35 C36 110.4(5) . . ?
C34 C35 C36 118.5(5) . . ?
C35 C39 C40 133.7(5) . . ?
C35 C39 C38 109.9(5) . . ?
C40 C39 C38 116.4(4) . . ?
O1 C1 O2 120.5(5) . . ?
O1 C1 C2 120.1(5) . . ?
O2 C1 C2 119.4(5) . . ?
C2 C14 C13 121.0(5) . . ?
C2 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N1 C29 C30 123.4(5) . . ?
N1 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C47 C43 C44 116.3(5) . . ?
C47 C43 C42 122.9(5) . . ?
C44 C43 C42 120.8(5) . . ?
C52 C31 C30 117.7(5) . . ?
C52 C31 C32 121.9(5) . . ?
C30 C31 C32 120.4(5) . . ?
C21 C20 O8 123.8(4) . . ?
C21 C20 C26 121.3(5) . . ?
O8 C20 C26 114.9(5) . . ?
C13 C5 C4 122.1(5) . . ?
C13 C5 O3 116.9(5) . . ?
C4 C5 O3 120.9(5) . . ?
C3 C2 C14 118.4(5) . . ?
C3 C2 C1 119.6(5) . . ?
C14 C2 C1 121.8(5) . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C32 C33 C34 112.2(5) . . ?
C32 C33 H33 123.9 . . ?
C34 C33 H33 123.9 . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C12 C11 C9 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C9 C11 H11 119.9 . . ?
C5 C13 C14 118.3(5) . . ?
C5 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C50 C34 C33 113.1(5) . . ?
C50 C34 C35 123.5(5) . . ?
C33 C34 C35 123.4(5) . . ?
C41 C42 C43 128.0(5) . . ?
C41 C42 S2 110.6(4) . . ?
C43 C42 S2 121.3(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C21 C22 118.6(5) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C40 C48 C49 131.9(5) . . ?
C40 C48 S2 110.7(4) . . ?
C49 C48 S2 117.3(4) . . ?
C27 C28 C16 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C16 C28 H28 119.9 . . ?
C33 C32 C31 126.7(5) . . ?
C33 C32 S1 111.6(4) . . ?
C31 C32 S1 121.5(4) . . ?
C8 C9 C11 119.4(5) . . ?
C8 C9 C10 121.0(5) . . ?
C11 C9 C10 119.5(5) . . ?
C6 C12 C11 118.9(5) . . ?
C6 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C42 C41 C40 114.1(5) . . ?
C42 C41 H41 122.9 . . ?
C40 C41 H41 122.9 . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
F1 C36 F2 104.6(5) . . ?
F1 C36 C35 114.2(5) . . ?
F2 C36 C35 110.1(6) . . ?
F1 C36 C37 112.2(6) . . ?
F2 C36 C37 110.0(5) . . ?
C35 C36 C37 105.8(5) . . ?
N2 C46 C47 121.0(5) . . ?
N2 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C34 C50 C51 129.0(5) . . ?
C34 C50 S1 110.7(4) . . ?
C51 C50 S1 120.3(4) . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C7 C8 C9 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C19 C27 C28 119.8(5) . . ?
C19 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C46 C47 C43 121.4(5) . . ?
C46 C47 H47 119.3 . . ?
C43 C47 H47 119.3 . . ?
F3 C37 F4 108.5(5) . . ?
F3 C37 C36 109.1(5) . . ?
F4 C37 C36 114.1(6) . . ?
F3 C37 C38 109.4(6) . . ?
F4 C37 C38 113.1(5) . . ?
C36 C37 C38 102.5(5) . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N2 C45 C44 122.5(5) . . ?
N2 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C60 N5 C61 119.9(7) . . ?
C60 N5 C62 119.6(7) . . ?
C61 N5 C62 120.4(6) . . ?
C57 N4 C58 119.3(7) . . ?
C57 N4 C59 122.4(8) . . ?
C58 N4 C59 118.2(8) . . ?
N5 C61 H61A 109.5 . . ?
N5 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N5 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O13 C60 N5 127.1(9) . . ?
O13 C60 H60 116.4 . . ?
N5 C60 H60 116.4 . . ?
C54 N3 C55 122.7(10) . . ?
C54 N3 C56 121.1(10) . . ?
C55 N3 C56 116.1(10) . . ?
N5 C62 H62A 109.5 . . ?
N5 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N5 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O12 C57 N4 124.7(8) . . ?
O12 C57 H57 117.6 . . ?
N4 C57 H57 117.6 . . ?
N4 C59 H59A 109.5 . . ?
N4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O11 C54 N3 125.3(12) . . ?
O11 C54 H54 117.4 . . ?
N3 C54 H54 117.4 . . ?
N4 C58 H58A 109.5 . . ?
N4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C56 H56A 109.5 . . ?
N3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N3 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 N1 C53 C52 -0.9(8) . . . . ?
Zn2 N1 C53 C52 169.5(4) . . . . ?
C31 C52 C53 N1 1.6(8) . . . . ?
Zn1 O6 C15 O7 -24.5(10) . . . . ?
Zn1 O6 C15 C16 154.7(4) . . . . ?
Zn2 O7 C15 O6 18.2(7) . . . . ?
Zn2 O7 C15 C16 -161.0(4) . . . . ?
O6 C15 C16 C17 174.6(5) . . . . ?
O7 C15 C16 C17 -6.2(8) . . . . ?
O6 C15 C16 C28 -8.4(8) . . . . ?
O7 C15 C16 C28 170.8(5) . . . . ?
C20 O8 C19 C18 70.8(7) . . . . ?
C20 O8 C19 C27 -114.6(6) . . . . ?
Zn1 O4 C10 O5 41.0(9) 1_645 . . . ?
Zn1 O4 C10 C9 -139.6(5) 1_645 . . . ?
Zn2 O5 C10 O4 -9.7(7) 1_645 . . . ?
Zn2 O5 C10 C9 170.9(3) 1_645 . . . ?
Zn2 O9 C24 O10 -11.0(6) 1_565 . . . ?
Zn1 O9 C24 O10 96.4(5) 1_565 . . . ?
Zn2 O9 C24 C23 164.5(4) 1_565 . . . ?
Zn1 O9 C24 C23 -88.1(5) 1_565 . . . ?
Zn1 O9 C24 Zn2 107.4(3) 1_565 . . 1_565 ?
O10 C24 C23 C25 160.0(5) . . . . ?
O9 C24 C23 C25 -15.5(7) . . . . ?
Zn2 C24 C23 C25 19.0(13) 1_565 . . . ?
O10 C24 C23 C22 -16.3(8) . . . . ?
O9 C24 C23 C22 168.3(5) . . . . ?
Zn2 C24 C23 C22 -157.2(8) 1_565 . . . ?
C5 O3 C6 C12 151.6(5) . . . . ?
C5 O3 C6 C7 -31.0(8) . . . . ?
C22 C23 C25 C26 2.0(8) . . . . ?
C24 C23 C25 C26 -174.3(4) . . . . ?
C20 C26 C25 C23 -0.9(7) . . . . ?
C34 C35 C39 C40 -1.4(11) . . . . ?
C36 C35 C39 C40 -179.8(6) . . . . ?
C34 C35 C39 C38 177.0(6) . . . . ?
C36 C35 C39 C38 -1.3(7) . . . . ?
C48 C40 C39 C35 -34.7(10) . . . . ?
C41 C40 C39 C35 150.6(6) . . . . ?
C48 C40 C39 C38 146.9(6) . . . . ?
C41 C40 C39 C38 -27.7(8) . . . . ?
F5 C38 C39 C35 137.9(5) . . . . ?
F6 C38 C39 C35 -100.9(5) . . . . ?
C37 C38 C39 C35 17.0(7) . . . . ?
F5 C38 C39 C40 -43.3(7) . . . . ?
F6 C38 C39 C40 77.8(6) . . . . ?
C37 C38 C39 C40 -164.2(5) . . . . ?
Zn1 O1 C1 O2 3.2(4) . . . . ?
Zn1 O1 C1 C2 -177.7(4) . . . . ?
Zn1 O2 C1 O1 -3.3(5) . . . . ?
Zn1 O2 C1 C2 177.6(4) . . . . ?
C53 N1 C29 C30 -0.6(8) . . . . ?
Zn2 N1 C29 C30 -171.0(4) . . . . ?
C31 C30 C29 N1 1.3(8) . . . . ?
C53 C52 C31 C30 -0.9(8) . . . . ?
C53 C52 C31 C32 175.9(5) . . . . ?
C29 C30 C31 C52 -0.5(8) . . . . ?
C29 C30 C31 C32 -177.3(5) . . . . ?
C19 O8 C20 C21 8.1(8) . . . . ?
C19 O8 C20 C26 -174.1(4) . . . . ?
C25 C26 C20 C21 -1.0(8) . . . . ?
C25 C26 C20 O8 -178.9(4) . . . . ?
C6 O3 C5 C13 134.4(6) . . . . ?
C6 O3 C5 C4 -50.0(8) . . . . ?
C4 C3 C2 C14 -3.0(8) . . . . ?
C4 C3 C2 C1 -179.2(5) . . . . ?
C13 C14 C2 C3 2.2(8) . . . . ?
C13 C14 C2 C1 178.3(5) . . . . ?
O1 C1 C2 C3 180.0(5) . . . . ?
O2 C1 C2 C3 -0.9(7) . . . . ?
O1 C1 C2 C14 3.9(7) . . . . ?
O2 C1 C2 C14 -176.9(5) . . . . ?
C25 C23 C22 C21 -1.1(8) . . . . ?
C24 C23 C22 C21 175.2(5) . . . . ?
C12 C6 C7 C8 3.4(9) . . . . ?
O3 C6 C7 C8 -173.8(5) . . . . ?
C4 C5 C13 C14 -0.8(9) . . . . ?
O3 C5 C13 C14 174.8(5) . . . . ?
C2 C14 C13 C5 -0.4(8) . . . . ?
C32 C33 C34 C50 1.9(7) . . . . ?
C32 C33 C34 C35 -177.8(5) . . . . ?
C39 C35 C34 C50 -70.5(9) . . . . ?
C36 C35 C34 C50 107.8(6) . . . . ?
C39 C35 C34 C33 109.2(7) . . . . ?
C36 C35 C34 C33 -72.5(8) . . . . ?
C47 C43 C42 C41 171.8(6) . . . . ?
C44 C43 C42 C41 -8.0(10) . . . . ?
C47 C43 C42 S2 -5.0(8) . . . . ?
C44 C43 C42 S2 175.3(5) . . . . ?
C48 S2 C42 C41 1.3(5) . . . . ?
C48 S2 C42 C43 178.5(5) . . . . ?
O8 C20 C21 C22 179.5(5) . . . . ?
C26 C20 C21 C22 1.8(8) . . . . ?
C23 C22 C21 C20 -0.8(8) . . . . ?
C41 C40 C48 C49 177.5(6) . . . . ?
C39 C40 C48 C49 2.4(11) . . . . ?
C41 C40 C48 S2 -0.2(6) . . . . ?
C39 C40 C48 S2 -175.3(5) . . . . ?
C42 S2 C48 C40 -0.6(5) . . . . ?
C42 S2 C48 C49 -178.7(5) . . . . ?
C17 C16 C28 C27 0.7(10) . . . . ?
C15 C16 C28 C27 -176.4(6) . . . . ?
C34 C33 C32 C31 171.6(5) . . . . ?
C34 C33 C32 S1 -2.4(6) . . . . ?
C52 C31 C32 C33 -153.9(5) . . . . ?
C30 C31 C32 C33 22.8(8) . . . . ?
C52 C31 C32 S1 19.6(7) . . . . ?
C30 C31 C32 S1 -163.7(4) . . . . ?
C50 S1 C32 C33 1.9(4) . . . . ?
C50 S1 C32 C31 -172.5(4) . . . . ?
C12 C11 C9 C8 1.5(8) . . . . ?
C12 C11 C9 C10 178.2(5) . . . . ?
O4 C10 C9 C8 175.5(5) . . . . ?
O5 C10 C9 C8 -5.2(8) . . . . ?
O4 C10 C9 C11 -1.2(7) . . . . ?
O5 C10 C9 C11 178.2(5) . . . . ?
C7 C6 C12 C11 -2.4(9) . . . . ?
O3 C6 C12 C11 174.9(5) . . . . ?
C9 C11 C12 C6 -0.1(8) . . . . ?
C43 C42 C41 C40 -178.7(6) . . . . ?
S2 C42 C41 C40 -1.6(7) . . . . ?
C48 C40 C41 C42 1.2(7) . . . . ?
C39 C40 C41 C42 176.6(5) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
C13 C5 C4 C3 0.0(9) . . . . ?
O3 C5 C4 C3 -175.4(5) . . . . ?
C28 C16 C17 C18 0.9(9) . . . . ?
C15 C16 C17 C18 177.9(6) . . . . ?
C39 C35 C36 F1 -139.0(6) . . . . ?
C34 C35 C36 F1 42.4(9) . . . . ?
C39 C35 C36 F2 103.7(6) . . . . ?
C34 C35 C36 F2 -74.9(6) . . . . ?
C39 C35 C36 C37 -15.1(7) . . . . ?
C34 C35 C36 C37 166.3(5) . . . . ?
C45 N2 C46 C47 0.5(9) . . . . ?
Zn1 N2 C46 C47 -177.9(5) 1_554 . . . ?
C33 C34 C50 C51 179.0(5) . . . . ?
C35 C34 C50 C51 -1.3(9) . . . . ?
C33 C34 C50 S1 -0.4(6) . . . . ?
C35 C34 C50 S1 179.3(4) . . . . ?
C32 S1 C50 C34 -0.8(4) . . . . ?
C32 S1 C50 C51 179.7(5) . . . . ?
C47 C43 C44 C45 0.8(9) . . . . ?
C42 C43 C44 C45 -179.4(6) . . . . ?
C6 C7 C8 C9 -1.9(8) . . . . ?
C11 C9 C8 C7 -0.5(8) . . . . ?
C10 C9 C8 C7 -177.1(5) . . . . ?
C18 C19 C27 C28 2.0(10) . . . . ?
O8 C19 C27 C28 -172.6(6) . . . . ?
C16 C28 C27 C19 -2.1(10) . . . . ?
N2 C46 C47 C43 -0.4(10) . . . . ?
C44 C43 C47 C46 -0.3(9) . . . . ?
C42 C43 C47 C46 179.9(6) . . . . ?
F1 C36 C37 F3 33.6(7) . . . . ?
F2 C36 C37 F3 149.5(5) . . . . ?
C35 C36 C37 F3 -91.5(6) . . . . ?
F1 C36 C37 F4 -87.9(7) . . . . ?
F2 C36 C37 F4 28.0(7) . . . . ?
C35 C36 C37 F4 147.0(5) . . . . ?
F1 C36 C37 C38 149.4(5) . . . . ?
F2 C36 C37 C38 -94.6(6) . . . . ?
C35 C36 C37 C38 24.3(7) . . . . ?
F5 C38 C37 F3 -31.8(6) . . . . ?
F6 C38 C37 F3 -148.9(5) . . . . ?
C39 C38 C37 F3 90.8(6) . . . . ?
F5 C38 C37 F4 89.2(7) . . . . ?
F6 C38 C37 F4 -27.9(8) . . . . ?
C39 C38 C37 F4 -148.2(6) . . . . ?
F5 C38 C37 C36 -147.5(5) . . . . ?
F6 C38 C37 C36 95.5(6) . . . . ?
C39 C38 C37 C36 -24.8(7) . . . . ?
C27 C19 C18 C17 -0.4(10) . . . . ?
O8 C19 C18 C17 174.1(6) . . . . ?
C16 C17 C18 C19 -1.1(10) . . . . ?
C46 N2 C45 C44 0.0(9) . . . . ?
Zn1 N2 C45 C44 178.6(5) 1_554 . . . ?
C43 C44 C45 N2 -0.7(9) . . . . ?
C61 N5 C60 O13 -0.9(11) . . . . ?
C62 N5 C60 O13 176.9(7) . . . . ?
C58 N4 C57 O12 -3.5(14) . . . . ?
C59 N4 C57 O12 -178.9(8) . . . . ?
C55 N3 C54 O11 -4.9(18) . . . . ?
C56 N3 C54 O11 175.1(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H26 O13 0.95 2.48 3.415(8) 166.3 1_565
C53 H53 O10 0.95 2.48 3.149(6) 127.6 1_545
C30 H30 O2 0.95 2.30 3.172(6) 152.3 2_775
C29 H29 O7 0.95 2.53 3.111(6) 119.8 .
C33 H33 O2 0.95 2.50 3.427(7) 163.9 2_775
C7 H7 O8 0.95 2.44 3.248(7) 142.3 1_545
C13 H13 F5 0.95 2.58 3.158(6) 119.2 1_546
C51 H51B O1 0.98 2.50 3.434(7) 159.8 2_675
C51 H51C O11 0.98 2.59 3.482(10) 151.3 1_464
C12 H12 S2 0.95 2.99 3.538(6) 117.8 2_765
C41 H41 F6 0.95 2.49 3.077(6) 120.3 .
C41 H41 O12 0.95 2.65 3.571(8) 164.8 1_564
C44 H44 O12 0.95 2.35 3.261(8) 160.0 1_564
C47 H47 F5 0.95 2.63 3.503(7) 153.5 2_774
C54 H54 O11 0.95 2.55 3.160(13) 122.1 2_856
C58 H58B O13 0.98 2.53 3.494(10) 167.5 1_455
C55 H55C F4 0.98 2.38 3.306(12) 158.1 2_775
N2 H2 O1 0.88 2.65 3.290(5) 130.8 1_554
N2 H2 O2 0.88 2.49 3.148(5) 132.1 1_554
N2 H2 O6 0.88 2.38 2.907(6) 118.3 1_554
N2 H2 O4 0.88 2.37 2.877(6) 116.8 1_464

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.112

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF
_database_code_depnum_ccdc_archive 'CCDC 1566319'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            DMOF
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H24 F6 N2 O4 S1 Zn, (C3 H7 N O)'
_chemical_formula_sum            'C42 H31 F6 N3 O5 S2 Zn'
_chemical_formula_weight         901.19

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.2175(7)
_cell_length_b                   24.471(3)
_cell_length_c                   28.683(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5066.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5808
_cell_measurement_theta_min      2.288
_cell_measurement_theta_max      22.84

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_T_max  0.9040
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32032
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11756
_reflns_number_gt                9177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.909
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The authors acknowledge the presence of an A and B alert.
The A alert is associated with the solvent accessible void
as confirmed by the modelled guest and TGA. The B-alert is
assosciated with a small flack parameter which after allowing
for possible systematic errors, does not differ significantly 
from zero.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1245P)²+0.6607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0061(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3081 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11756
_refine_ls_number_parameters     533
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2052
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.91473(10) 0.96072(3) 0.74076(3) 0.0262(2) Uani 1 1 d . . . . .
S1 S 0.3462(2) 0.88786(7) 0.53916(6) 0.0257(4) Uani 1 1 d . . . . .
S2 S 0.4463(2) 0.99270(7) 0.37082(6) 0.0292(4) Uani 1 1 d . . . . .
F2 F 0.5669(6) 0.72254(15) 0.44384(13) 0.0311(9) Uani 1 1 d . . . . .
F1 F 0.8359(5) 0.75602(16) 0.46173(13) 0.0300(9) Uani 1 1 d . . . . .
O1 O 1.0729(7) 0.90453(18) 0.76541(18) 0.0334(11) Uani 1 1 d . . . . .
F5 F 0.4900(6) 0.77074(18) 0.33391(15) 0.0394(10) Uani 1 1 d . . . . .
C34 C 0.5800(10) 0.9389(3) 0.3909(2) 0.0267(13) Uani 1 1 d . . . . .
O3 O 1.9617(6) 0.52991(19) 0.76769(16) 0.0294(11) Uani 1 1 d . . . . .
F4 F 0.9371(6) 0.76580(19) 0.37718(15) 0.0421(11) Uani 1 1 d . . . . .
F3 F 0.7307(7) 0.70209(17) 0.36579(15) 0.0422(11) Uani 1 1 d . . . . .
N2 N -0.1955(8) 1.0111(2) 0.27841(19) 0.0284(12) Uani 1 1 d . . . . .
F6 F 0.7363(7) 0.81756(19) 0.31793(14) 0.0418(11) Uani 1 1 d . . . . .
O2 O 0.8231(7) 0.8527(2) 0.7761(2) 0.0413(13) Uani 1 1 d . . . . .
O4 O 1.7865(7) 0.4903(2) 0.82178(19) 0.0366(12) Uani 1 1 d . . . . .
C10 C 1.8283(9) 0.5298(3) 0.7972(2) 0.0261(14) Uani 1 1 d . . . . .
C17 C 0.6498(9) 0.8927(3) 0.5977(2) 0.0255(14) Uani 1 1 d . . . . .
C29 C 0.1235(8) 0.9713(3) 0.3212(2) 0.0253(14) Uani 1 1 d . . . . .
C39 C 0.6216(9) 0.9391(3) 0.6708(2) 0.0278(15) Uani 1 1 d . . . . .
H39 H 0.545220 0.957981 0.692474 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7533(9) 0.7534(3) 0.3812(2) 0.0271(14) Uani 1 1 d . . . . .
C9 C 1.7167(9) 0.5816(3) 0.7981(2) 0.0281(14) Uani 1 1 d . . . . .
C26 C 0.5052(9) 0.8896(3) 0.3763(2) 0.0242(13) Uani 1 1 d . . . . .
C18 C 0.5771(9) 0.8752(2) 0.5529(2) 0.0236(13) Uani 1 1 d . . . . .
N1 N 0.7988(8) 0.9307(2) 0.6818(2) 0.0298(13) Uani 1 1 d . . . . .
C19 C 0.6628(9) 0.8506(3) 0.5164(2) 0.0232(13) Uani 1 1 d . . . . .
H19 H 0.789327 0.839984 0.516989 0.028 Uiso 1 1 calc R U . . .
C38 C 0.5441(9) 0.9215(3) 0.6294(2) 0.0273(14) Uani 1 1 d . . . . .
H38 H 0.417913 0.929235 0.622684 0.033 Uiso 1 1 calc R U . . .
C1 C 0.9927(10) 0.8592(3) 0.7737(3) 0.0327(16) Uani 1 1 d . . . . .
C27 C 0.3408(9) 0.8963(3) 0.3497(2) 0.0260(14) Uani 1 1 d . . . . .
H27 H 0.272905 0.866513 0.337124 0.031 Uiso 1 1 calc R U . . .
C2 C 1.1210(9) 0.8114(3) 0.7802(3) 0.0335(16) Uani 1 1 d . . . . .
C15 C 0.9031(10) 0.9024(3) 0.6516(3) 0.0333(16) Uani 1 1 d . . . . .
H15 H 1.028916 0.895259 0.659146 0.040 Uiso 1 1 calc R U . . .
C8 C 1.7646(9) 0.6261(3) 0.7707(2) 0.0266(14) Uani 1 1 d . . . . .
H8 H 1.876447 0.625361 0.753257 0.032 Uiso 1 1 calc R U . . .
C3 C 1.3096(10) 0.8175(3) 0.7741(3) 0.0384(18) Uani 1 1 d . . . . .
H3 H 1.358533 0.852463 0.766821 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8330(10) 0.8830(3) 0.6095(2) 0.0327(16) Uani 1 1 d . . . . .
H16 H 0.910792 0.863154 0.588825 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6918(9) 0.7617(3) 0.4318(2) 0.0246(14) Uani 1 1 d . . . . .
C28 C 0.2888(9) 0.9501(3) 0.3436(2) 0.0262(14) Uani 1 1 d . . . . .
C20 C 0.5460(9) 0.8422(3) 0.4770(2) 0.0222(13) Uani 1 1 d . . . . .
C21 C 0.6067(8) 0.8173(3) 0.4330(2) 0.0216(12) Uani 1 1 d . . . . .
C32 C -0.1735(9) 0.9574(3) 0.2850(2) 0.0264(13) Uani 1 1 d . . . . .
H32 H -0.267121 0.932958 0.274633 0.032 Uiso 1 1 calc R U . . .
C13 C 1.1707(11) 0.7160(3) 0.7983(3) 0.0377(18) Uani 1 1 d . . . . .
H13 H 1.121361 0.681728 0.807616 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6399(9) 0.7955(3) 0.3537(2) 0.0255(14) Uani 1 1 d . . . . .
C4 C 1.4275(10) 0.7739(3) 0.7784(3) 0.0374(17) Uani 1 1 d . . . . .
H4 H 1.556049 0.778854 0.772716 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5832(9) 0.8365(3) 0.3901(2) 0.0235(12) Uani 1 1 d . . . . .
C30 C 0.1002(10) 1.0262(3) 0.3144(3) 0.0361(17) Uani 1 1 d . . . . .
H30 H 0.193551 1.051161 0.324004 0.043 Uiso 1 1 calc R U . . .
C33 C -0.0162(9) 0.9366(3) 0.3068(2) 0.0274(14) Uani 1 1 d . . . . .
H33 H -0.004927 0.898372 0.311796 0.033 Uiso 1 1 calc R U . . .
C6 C 1.4877(10) 0.6750(3) 0.7950(3) 0.0303(15) Uani 1 1 d . . . . .
C5 C 1.3611(10) 0.7218(3) 0.7913(3) 0.0323(16) Uani 1 1 d . . . . .
C35 C 0.7500(10) 0.9492(3) 0.4187(3) 0.0369(17) Uani 1 1 d . . . . .
H35A H 0.716962 0.953110 0.451629 0.055 Uiso 1 1 calc R U . . .
H35B H 0.809652 0.982803 0.407729 0.055 Uiso 1 1 calc R U . . .
H35C H 0.835700 0.918416 0.414967 0.055 Uiso 1 1 calc R U . . .
C7 C 1.6503(9) 0.6716(3) 0.7685(2) 0.0282(14) Uani 1 1 d . . . . .
H7 H 1.683081 0.701083 0.748588 0.034 Uiso 1 1 calc R U . . .
C11 C 1.5560(11) 0.5845(3) 0.8262(3) 0.0360(16) Uani 1 1 d . . . . .
H11 H 1.524356 0.554694 0.845872 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3693(9) 0.8593(3) 0.4846(2) 0.0255(14) Uani 1 1 d . . . . .
C36 C 0.1991(9) 0.8537(4) 0.4541(3) 0.0374(18) Uani 1 1 d . . . . .
H36A H 0.168030 0.889302 0.440529 0.056 Uiso 1 1 calc R U . . .
H36B H 0.094838 0.840595 0.472885 0.056 Uiso 1 1 calc R U . . .
H36C H 0.224336 0.827511 0.428993 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0545(11) 0.7599(3) 0.7919(3) 0.0405(18) Uani 1 1 d . . . . .
H14 H 0.924833 0.754846 0.795631 0.049 Uiso 1 1 calc R U . . .
C31 C -0.0618(10) 1.0455(3) 0.2931(3) 0.0348(16) Uani 1 1 d . . . . .
H31 H -0.077991 1.083698 0.289008 0.042 Uiso 1 1 calc R U . . .
C12 C 1.4445(12) 0.6304(3) 0.8252(3) 0.0403(18) Uani 1 1 d . . . . .
H12 H 1.338524 0.632336 0.844791 0.048 Uiso 1 1 calc R U . . .
O1A O 0.970(2) 0.9523(6) 0.5180(6) 0.039(3) Uani 0.367(14) 1 d D . P A 1
N1A N 0.8822(19) 1.0234(6) 0.5631(5) 0.039(3) Uani 0.367(14) 1 d D . P A 1
C3A C 0.919(3) 1.0567(9) 0.6038(6) 0.039(3) Uani 0.367(14) 1 d D . P A 1
H3A1 H 0.815940 1.082348 0.608423 0.059 Uiso 0.367(14) 1 calc R U P A 1
H3A2 H 0.930799 1.033213 0.631233 0.059 Uiso 0.367(14) 1 calc R U P A 1
H3A3 H 1.033875 1.077214 0.599125 0.059 Uiso 0.367(14) 1 calc R U P A 1
C1A C 1.0006(19) 0.9856(7) 0.5494(6) 0.039(3) Uani 0.367(14) 1 d D . P A 1
H1A H 1.117076 0.983796 0.564736 0.047 Uiso 0.367(14) 1 calc R U P A 1
C2A C 0.700(2) 1.0283(9) 0.5424(7) 0.039(3) Uani 0.367(14) 1 d D . P A 1
H2A1 H 0.633317 1.058566 0.557076 0.059 Uiso 0.367(14) 1 calc R U P A 1
H2A2 H 0.712896 1.035382 0.508902 0.059 Uiso 0.367(14) 1 calc R U P A 1
H2A3 H 0.631443 0.994223 0.547109 0.059 Uiso 0.367(14) 1 calc R U P A 1
N1B N 0.998(2) 1.0301(7) 0.5583(7) 0.109(4) Uani 0.633(14) 1 d D . P A 2
C3B C 1.198(2) 1.0310(10) 0.5623(10) 0.109(4) Uani 0.633(14) 1 d D . P A 2
H3B1 H 1.234744 1.060207 0.583690 0.163 Uiso 0.633(14) 1 calc R U P A 2
H3B2 H 1.241007 0.995777 0.574265 0.163 Uiso 0.633(14) 1 calc R U P A 2
H3B3 H 1.252153 1.037654 0.531503 0.163 Uiso 0.633(14) 1 calc R U P A 2
C1B C 0.9228(17) 0.9931(8) 0.5307(8) 0.109(4) Uani 0.633(14) 1 d D . P A 2
H1B H 0.791500 0.992358 0.528358 0.130 Uiso 0.633(14) 1 calc R U P A 2
O1B O 1.011(3) 0.9594(7) 0.5077(7) 0.109(4) Uani 0.633(14) 1 d D . P A 2
C2B C 0.888(3) 1.0636(11) 0.5894(8) 0.109(4) Uani 0.633(14) 1 d D . P A 2
H2B1 H 0.969241 1.088288 0.606752 0.163 Uiso 0.633(14) 1 calc R U P A 2
H2B2 H 0.798971 1.085011 0.571123 0.163 Uiso 0.633(14) 1 calc R U P A 2
H2B3 H 0.820649 1.040037 0.611259 0.163 Uiso 0.633(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.922(5) . ?
Zn1 O3 1.929(5) 4_856 ?
Zn1 N1 2.025(6) . ?
Zn1 N2 2.036(6) 2_575 ?
S1 C37 1.721(7) . ?
S1 C18 1.740(7) . ?
S2 C28 1.729(7) . ?
S2 C34 1.730(7) . ?
F2 C22 1.360(7) . ?
F1 C22 1.355(7) . ?
O1 C1 1.274(9) . ?
F5 C24 1.363(8) . ?
C34 C26 1.386(9) . ?
C34 C35 1.485(9) . ?
O3 C10 1.281(8) . ?
F4 C23 1.365(8) . ?
F3 C23 1.341(8) . ?
N2 C32 1.337(9) . ?
N2 C31 1.348(9) . ?
F6 C24 1.351(8) . ?
O2 C1 1.237(9) . ?
O4 C10 1.235(8) . ?
C10 C9 1.501(10) . ?
C17 C38 1.379(9) . ?
C17 C16 1.385(10) . ?
C17 C18 1.455(9) . ?
C29 C30 1.369(9) . ?
C29 C33 1.381(9) . ?
C29 C28 1.451(9) . ?
C39 N1 1.333(9) . ?
C39 C38 1.383(9) . ?
C39 H39 0.9500 . ?
C23 C24 1.534(9) . ?
C23 C22 1.534(9) . ?
C9 C8 1.387(9) . ?
C9 C11 1.414(10) . ?
C26 C27 1.421(9) . ?
C26 C25 1.471(9) . ?
C18 C19 1.357(9) . ?
N1 C15 1.341(8) . ?
C19 C20 1.424(9) . ?
C19 H19 0.9500 . ?
C38 H38 0.9500 . ?
C1 C2 1.504(10) . ?
C27 C28 1.378(9) . ?
C27 H27 0.9500 . ?
C2 C3 1.381(10) . ?
C2 C14 1.390(11) . ?
C15 C16 1.392(9) . ?
C15 H15 0.9500 . ?
C8 C7 1.387(9) . ?
C8 H8 0.9500 . ?
C3 C4 1.369(10) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C22 C21 1.492(9) . ?
C20 C37 1.361(9) . ?
C20 C21 1.468(9) . ?
C21 C25 1.327(9) . ?
C32 C33 1.393(9) . ?
C32 H32 0.9500 . ?
C13 C14 1.374(11) . ?
C13 C5 1.396(10) . ?
C13 H13 0.9500 . ?
C24 C25 1.505(9) . ?
C4 C5 1.411(10) . ?
C4 H4 0.9500 . ?
C30 C31 1.401(10) . ?
C30 H30 0.9500 . ?
C33 H33 0.9500 . ?
C6 C7 1.401(10) . ?
C6 C12 1.427(10) . ?
C6 C5 1.470(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C7 H7 0.9500 . ?
C11 C12 1.382(11) . ?
C11 H11 0.9500 . ?
C37 C36 1.515(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C14 H14 0.9500 . ?
C31 H31 0.9500 . ?
C12 H12 0.9500 . ?
O1A C1A 1.234(3) . ?
N1A C1A 1.320(3) . ?
N1A C3A 1.446(3) . ?
N1A C2A 1.447(3) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C1A H1A 0.9500 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
N1B C1B 1.319(3) . ?
N1B C3B 1.446(3) . ?
N1B C2B 1.447(3) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C1B O1B 1.234(3) . ?
C1B H1B 0.9500 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?

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
_geom_angle_publ_flag
O1 Zn1 O3 113.5(2) . 4_856 ?
O1 Zn1 N1 107.1(2) . . ?
O3 Zn1 N1 113.8(2) 4_856 . ?
O1 Zn1 N2 120.6(2) . 2_575 ?
O3 Zn1 N2 97.4(2) 4_856 2_575 ?
N1 Zn1 N2 104.2(2) . 2_575 ?
C37 S1 C18 92.3(3) . . ?
C28 S2 C34 93.3(3) . . ?
C1 O1 Zn1 114.9(5) . . ?
C26 C34 C35 129.1(6) . . ?
C26 C34 S2 110.2(5) . . ?
C35 C34 S2 120.7(5) . . ?
C10 O3 Zn1 115.4(4) . 4_846 ?
C32 N2 C31 119.0(6) . . ?
C32 N2 Zn1 120.0(4) . 2_574 ?
C31 N2 Zn1 120.7(5) . 2_574 ?
O4 C10 O3 124.2(6) . . ?
O4 C10 C9 121.2(6) . . ?
O3 C10 C9 114.5(6) . . ?
C38 C17 C16 117.1(6) . . ?
C38 C17 C18 122.2(6) . . ?
C16 C17 C18 120.6(6) . . ?
C30 C29 C33 118.1(6) . . ?
C30 C29 C28 121.0(6) . . ?
C33 C29 C28 120.9(6) . . ?
N1 C39 C38 122.9(6) . . ?
N1 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
F3 C23 F4 107.4(6) . . ?
F3 C23 C24 113.2(5) . . ?
F4 C23 C24 109.1(6) . . ?
F3 C23 C22 113.6(6) . . ?
F4 C23 C22 109.3(5) . . ?
C24 C23 C22 104.1(5) . . ?
C8 C9 C11 119.2(7) . . ?
C8 C9 C10 121.2(6) . . ?
C11 C9 C10 119.6(6) . . ?
C34 C26 C27 112.7(6) . . ?
C34 C26 C25 122.7(6) . . ?
C27 C26 C25 124.5(6) . . ?
C19 C18 C17 130.5(6) . . ?
C19 C18 S1 109.9(5) . . ?
C17 C18 S1 119.5(5) . . ?
C39 N1 C15 117.8(6) . . ?
C39 N1 Zn1 122.5(5) . . ?
C15 N1 Zn1 119.7(5) . . ?
C18 C19 C20 114.0(6) . . ?
C18 C19 H19 123.0 . . ?
C20 C19 H19 123.0 . . ?
C17 C38 C39 120.1(6) . . ?
C17 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
O2 C1 O1 124.9(7) . . ?
O2 C1 C2 120.2(7) . . ?
O1 C1 C2 114.9(6) . . ?
C28 C27 C26 113.9(6) . . ?
C28 C27 H27 123.0 . . ?
C26 C27 H27 123.0 . . ?
C3 C2 C14 117.9(7) . . ?
C3 C2 C1 120.5(7) . . ?
C14 C2 C1 121.5(6) . . ?
N1 C15 C16 122.2(7) . . ?
N1 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C4 C3 C2 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
F1 C22 F2 106.0(5) . . ?
F1 C22 C21 113.3(5) . . ?
F2 C22 C21 111.3(5) . . ?
F1 C22 C23 111.3(5) . . ?
F2 C22 C23 109.8(5) . . ?
C21 C22 C23 105.1(5) . . ?
C27 C28 C29 128.4(6) . . ?
C27 C28 S2 109.9(5) . . ?
C29 C28 S2 121.7(5) . . ?
C37 C20 C19 112.5(6) . . ?
C37 C20 C21 123.1(6) . . ?
C19 C20 C21 124.4(6) . . ?
C25 C21 C20 127.7(6) . . ?
C25 C21 C22 110.8(6) . . ?
C20 C21 C22 121.3(5) . . ?
N2 C32 C33 121.3(6) . . ?
N2 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C14 C13 C5 120.1(7) . . ?
C14 C13 H13 119.9 . . ?
C5 C13 H13 119.9 . . ?
F6 C24 F5 105.7(5) . . ?
F6 C24 C25 113.6(6) . . ?
F5 C24 C25 111.7(5) . . ?
F6 C24 C23 112.5(6) . . ?
F5 C24 C23 109.8(5) . . ?
C25 C24 C23 103.6(5) . . ?
C3 C4 C5 121.0(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C21 C25 C26 127.6(6) . . ?
C21 C25 C24 111.9(6) . . ?
C26 C25 C24 120.4(5) . . ?
C29 C30 C31 119.7(7) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C29 C33 C32 120.3(6) . . ?
C29 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C7 C6 C12 117.9(7) . . ?
C7 C6 C5 121.8(6) . . ?
C12 C6 C5 120.3(6) . . ?
C13 C5 C4 117.6(7) . . ?
C13 C5 C6 121.5(7) . . ?
C4 C5 C6 120.8(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C12 C11 C9 120.5(7) . . ?
C12 C11 H11 119.8 . . ?
C9 C11 H11 119.8 . . ?
C20 C37 C36 129.7(6) . . ?
C20 C37 S1 111.3(5) . . ?
C36 C37 S1 119.0(5) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C14 C2 122.0(7) . . ?
C13 C14 H14 119.0 . . ?
C2 C14 H14 119.0 . . ?
N2 C31 C30 121.6(7) . . ?
N2 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C11 C12 C6 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C6 C12 H12 119.8 . . ?
C1A N1A C3A 121.2(13) . . ?
C1A N1A C2A 121.5(11) . . ?
C3A N1A C2A 116.7(15) . . ?
N1A C3A H3A1 109.5 . . ?
N1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
O1A C1A N1A 124.4(4) . . ?
O1A C1A H1A 117.8 . . ?
N1A C1A H1A 117.8 . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1B N1B C3B 117.8(13) . . ?
C1B N1B C2B 122.2(15) . . ?
C3B N1B C2B 119.4(18) . . ?
N1B C3B H3B1 109.5 . . ?
N1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
O1B C1B N1B 124.5(4) . . ?
O1B C1B H1B 117.7 . . ?
N1B C1B H1B 117.7 . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 S2 C34 C26 0.7(5) . . . . ?
C28 S2 C34 C35 179.6(6) . . . . ?
Zn1 O3 C10 O4 5.4(9) 4_846 . . . ?
Zn1 O3 C10 C9 -171.6(4) 4_846 . . . ?
O4 C10 C9 C8 179.6(6) . . . . ?
O3 C10 C9 C8 -3.3(9) . . . . ?
O4 C10 C9 C11 -2.8(10) . . . . ?
O3 C10 C9 C11 174.3(6) . . . . ?
C35 C34 C26 C27 -179.3(7) . . . . ?
S2 C34 C26 C27 -0.5(7) . . . . ?
C35 C34 C26 C25 4.5(11) . . . . ?
S2 C34 C26 C25 -176.7(5) . . . . ?
C38 C17 C18 C19 174.4(7) . . . . ?
C16 C17 C18 C19 -2.8(11) . . . . ?
C38 C17 C18 S1 -3.0(9) . . . . ?
C16 C17 C18 S1 179.9(6) . . . . ?
C37 S1 C18 C19 0.4(5) . . . . ?
C37 S1 C18 C17 178.3(5) . . . . ?
C38 C39 N1 C15 -2.3(11) . . . . ?
C38 C39 N1 Zn1 176.1(5) . . . . ?
C17 C18 C19 C20 -176.9(6) . . . . ?
S1 C18 C19 C20 0.6(7) . . . . ?
C16 C17 C38 C39 -0.3(11) . . . . ?
C18 C17 C38 C39 -177.5(6) . . . . ?
N1 C39 C38 C17 1.7(11) . . . . ?
Zn1 O1 C1 O2 -15.3(10) . . . . ?
Zn1 O1 C1 C2 164.0(5) . . . . ?
C34 C26 C27 C28 0.0(8) . . . . ?
C25 C26 C27 C28 176.1(6) . . . . ?
O2 C1 C2 C3 175.2(8) . . . . ?
O1 C1 C2 C3 -4.2(11) . . . . ?
O2 C1 C2 C14 -4.2(12) . . . . ?
O1 C1 C2 C14 176.5(7) . . . . ?
C39 N1 C15 C16 1.5(11) . . . . ?
Zn1 N1 C15 C16 -176.9(6) . . . . ?
C11 C9 C8 C7 -4.0(10) . . . . ?
C10 C9 C8 C7 173.7(6) . . . . ?
C14 C2 C3 C4 1.5(13) . . . . ?
C1 C2 C3 C4 -177.9(7) . . . . ?
C38 C17 C16 C15 -0.4(11) . . . . ?
C18 C17 C16 C15 176.9(7) . . . . ?
N1 C15 C16 C17 -0.2(12) . . . . ?
F3 C23 C22 F1 94.0(7) . . . . ?
F4 C23 C22 F1 -25.9(7) . . . . ?
C24 C23 C22 F1 -142.4(5) . . . . ?
F3 C23 C22 F2 -23.1(8) . . . . ?
F4 C23 C22 F2 -143.0(5) . . . . ?
C24 C23 C22 F2 100.5(6) . . . . ?
F3 C23 C22 C21 -142.9(6) . . . . ?
F4 C23 C22 C21 97.2(6) . . . . ?
C24 C23 C22 C21 -19.3(6) . . . . ?
C26 C27 C28 C29 -175.5(6) . . . . ?
C26 C27 C28 S2 0.6(7) . . . . ?
C30 C29 C28 C27 -174.1(7) . . . . ?
C33 C29 C28 C27 7.0(11) . . . . ?
C30 C29 C28 S2 10.2(9) . . . . ?
C33 C29 C28 S2 -168.7(5) . . . . ?
C34 S2 C28 C27 -0.7(5) . . . . ?
C34 S2 C28 C29 175.7(6) . . . . ?
C18 C19 C20 C37 -1.7(8) . . . . ?
C18 C19 C20 C21 179.0(6) . . . . ?
C37 C20 C21 C25 51.4(10) . . . . ?
C19 C20 C21 C25 -129.3(7) . . . . ?
C37 C20 C21 C22 -122.7(7) . . . . ?
C19 C20 C21 C22 56.6(9) . . . . ?
F1 C22 C21 C25 132.5(6) . . . . ?
F2 C22 C21 C25 -108.1(6) . . . . ?
C23 C22 C21 C25 10.7(7) . . . . ?
F1 C22 C21 C20 -52.5(8) . . . . ?
F2 C22 C21 C20 67.0(7) . . . . ?
C23 C22 C21 C20 -174.2(6) . . . . ?
C31 N2 C32 C33 0.2(10) . . . . ?
Zn1 N2 C32 C33 173.9(5) 2_574 . . . ?
F3 C23 C24 F6 -92.5(7) . . . . ?
F4 C23 C24 F6 27.0(7) . . . . ?
C22 C23 C24 F6 143.7(5) . . . . ?
F3 C23 C24 F5 25.0(8) . . . . ?
F4 C23 C24 F5 144.5(5) . . . . ?
C22 C23 C24 F5 -98.8(6) . . . . ?
F3 C23 C24 C25 144.4(6) . . . . ?
F4 C23 C24 C25 -96.1(6) . . . . ?
C22 C23 C24 C25 20.5(6) . . . . ?
C2 C3 C4 C5 -2.8(13) . . . . ?
C20 C21 C25 C26 5.8(12) . . . . ?
C22 C21 C25 C26 -179.5(6) . . . . ?
C20 C21 C25 C24 -171.7(6) . . . . ?
C22 C21 C25 C24 3.0(8) . . . . ?
C34 C26 C25 C21 58.3(10) . . . . ?
C27 C26 C25 C21 -117.4(8) . . . . ?
C34 C26 C25 C24 -124.4(7) . . . . ?
C27 C26 C25 C24 59.9(9) . . . . ?
F6 C24 C25 C21 -137.7(6) . . . . ?
F5 C24 C25 C21 102.8(7) . . . . ?
C23 C24 C25 C21 -15.3(7) . . . . ?
F6 C24 C25 C26 44.6(8) . . . . ?
F5 C24 C25 C26 -74.9(8) . . . . ?
C23 C24 C25 C26 167.0(6) . . . . ?
C33 C29 C30 C31 -0.2(11) . . . . ?
C28 C29 C30 C31 -179.2(7) . . . . ?
C30 C29 C33 C32 1.5(10) . . . . ?
C28 C29 C33 C32 -179.5(6) . . . . ?
N2 C32 C33 C29 -1.5(10) . . . . ?
C14 C13 C5 C4 1.2(12) . . . . ?
C14 C13 C5 C6 -176.1(7) . . . . ?
C3 C4 C5 C13 1.4(12) . . . . ?
C3 C4 C5 C6 178.8(7) . . . . ?
C7 C6 C5 C13 149.2(8) . . . . ?
C12 C6 C5 C13 -29.1(11) . . . . ?
C7 C6 C5 C4 -28.1(11) . . . . ?
C12 C6 C5 C4 153.6(8) . . . . ?
C9 C8 C7 C6 2.3(10) . . . . ?
C12 C6 C7 C8 1.2(10) . . . . ?
C5 C6 C7 C8 -177.1(7) . . . . ?
C8 C9 C11 C12 2.0(11) . . . . ?
C10 C9 C11 C12 -175.6(7) . . . . ?
C19 C20 C37 C36 -174.2(7) . . . . ?
C21 C20 C37 C36 5.1(11) . . . . ?
C19 C20 C37 S1 2.0(7) . . . . ?
C21 C20 C37 S1 -178.7(5) . . . . ?
C18 S1 C37 C20 -1.4(5) . . . . ?
C18 S1 C37 C36 175.3(6) . . . . ?
C5 C13 C14 C2 -2.6(13) . . . . ?
C3 C2 C14 C13 1.2(13) . . . . ?
C1 C2 C14 C13 -179.4(7) . . . . ?
C32 N2 C31 C30 1.1(11) . . . . ?
Zn1 N2 C31 C30 -172.6(6) 2_574 . . . ?
C29 C30 C31 N2 -1.1(12) . . . . ?
C9 C11 C12 C6 1.6(12) . . . . ?
C7 C6 C12 C11 -3.2(12) . . . . ?
C5 C6 C12 C11 175.1(7) . . . . ?
C3A N1A C1A O1A 173(2) . . . . ?
C2A N1A C1A O1A 1(4) . . . . ?
C3B N1B C1B O1B -1(4) . . . . ?
C2B N1B C1B O1B -171(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C39 H39 O4 0.95 2.55 3.208(8) 126.2 4_756
C38 H38 O4 0.95 2.64 3.239(8) 121.8 4_756
C16 H16 F2 0.95 2.56 3.444(8) 155.2 3_566
C32 H32 O3 0.95 2.48 3.052(8) 119.0 3_266
C30 H30 O1 0.95 2.62 3.227(8) 122.4 2_674
C35 H35A O1A 0.98 2.64 3.262(19) 121.8 .
C31 H31 O2 0.95 2.38 3.163(9) 138.8 2_574
C3A H3A2 O4 0.98 2.66 3.43(2) 135.0 4_856
C1A H1A S1 0.95 2.96 3.468(11) 114.5 1_655
C3B H3B2 S1 0.98 2.93 3.72(2) 139.1 1_655

_refine_diff_density_max         1.076
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.128

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_iDMOF
_database_code_depnum_ccdc_archive 'CCDC 1566321'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            iDMOF_apohost
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H24 F6 N2 O4 S2 Zn'
_chemical_formula_sum            'C39 H24 F6 N2 O4 S2 Zn'
_chemical_formula_weight         828.09

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.166(9)
_cell_length_b                   24.54(3)
_cell_length_c                   29.48(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5184(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      2.233
_cell_measurement_theta_max      17.5575

_exptl_crystal_description       Needle
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8685
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33042
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.660
_diffrn_reflns_theta_max         28.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12065
_reflns_number_gt                4960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.878
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The authors acknowldge the presence of an A-alert. This is due
to the structure contaiing solvent accesible voids and proved by
SCD for DMOF and TGA. In addition the authors acknowledge the
presence of c-alerts related to the low (0.786) goodness of fit.
Due to the structure having been collected under UV and with the knowledge
that minor (surface) ring closure occurs, additonal low Q peaks are detected 
but all attempts at modelling this proved unsuccessful.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1508 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12065
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_restrained_S_all      0.786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.91523(10) 0.96234(3) 0.26744(2) 0.0655(2) Uani 1 1 d . . . . .
S2 S 0.4345(3) 0.99398(7) 0.63057(6) 0.0882(5) Uani 1 1 d . . . . .
S1 S 0.3260(2) 0.89255(8) 0.46300(6) 0.0819(5) Uani 1 1 d . . . . .
N2 N -0.1985(6) 1.01244(18) 0.72813(16) 0.0650(12) Uani 1 1 d . . . . .
O1 O 1.0350(5) 1.03175(15) 0.27236(15) 0.0759(11) Uani 1 1 d . . . . .
O3 O 1.9193(6) 1.40696(16) 0.25342(14) 0.0865(13) Uani 1 1 d . . . . .
O2 O 1.2150(6) 0.99774(19) 0.32658(16) 0.0939(15) Uani 1 1 d . . . . .
C25 C 0.5784(9) 0.8190(2) 0.56569(19) 0.0600(14) Uani 1 1 d . . . . .
F1 F 0.5410(7) 0.72627(15) 0.55298(14) 0.1135(15) Uani 1 1 d . . . . .
C20 C 0.5592(9) 0.8808(2) 0.4509(2) 0.0691(17) Uani 1 1 d . . . . .
C2 C 1.2829(8) 1.0860(2) 0.2986(2) 0.0645(16) Uani 1 1 d . . . . .
O4 O 2.1729(7) 1.35658(19) 0.2614(2) 0.1089(17) Uani 1 1 d . . . . .
C9 C 1.8755(9) 1.3155(2) 0.2702(2) 0.0782(17) Uani 1 1 d . . . . .
C10 C 2.0036(12) 1.3617(3) 0.2625(3) 0.086(2) Uani 1 1 d . . . . .
F2 F 0.8129(6) 0.75875(15) 0.53962(14) 0.1105(15) Uani 1 1 d . . . . .
C21 C 0.6415(8) 0.8542(2) 0.48567(19) 0.0633(16) Uani 1 1 d . . . . .
H21 H 0.764891 0.842487 0.484700 0.076 Uiso 1 1 calc R U . . .
C37 C -0.1775(9) 0.9588(2) 0.7194(2) 0.0698(16) Uani 1 1 d . . . . .
H37 H -0.268877 0.934617 0.729252 0.084 Uiso 1 1 calc R U . . .
C29 C 0.5586(9) 0.8395(2) 0.60853(19) 0.0646(16) Uani 1 1 d . . . . .
C14 C 1.2370(8) 1.1275(2) 0.2696(2) 0.0720(16) Uani 1 1 d . . . . .
H14 H 1.128441 1.125304 0.252383 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6363(8) 0.8985(2) 0.4075(2) 0.0673(16) Uani 1 1 d . . . . .
C34 C 0.2779(9) 0.9512(2) 0.65668(19) 0.0661(16) Uani 1 1 d . . . . .
C39 C 0.0940(10) 1.0275(2) 0.6897(2) 0.0811(19) Uani 1 1 d . . . . .
H39 H 0.186795 1.051970 0.681259 0.097 Uiso 1 1 calc R U . . .
C22 C 0.5236(9) 0.8455(2) 0.5240(2) 0.0621(16) Uani 1 1 d . . . . .
C19 C 0.6121(10) 0.9426(3) 0.3351(2) 0.085(2) Uani 1 1 d . . . . .
H19 H 0.537253 0.959903 0.313732 0.102 Uiso 1 1 calc R U . . .
C5 C 1.5114(9) 1.1779(2) 0.2893(2) 0.0686(17) Uani 1 1 d . . . . .
C3 C 1.4437(11) 1.0914(3) 0.3248(2) 0.089(2) Uani 1 1 d . . . . .
H3 H 1.475332 1.064081 0.345241 0.107 Uiso 1 1 calc R U . . .
C23 C 0.3448(9) 0.8648(3) 0.51571(19) 0.0703(18) Uani 1 1 d . . . . .
C28 C 0.6211(11) 0.7980(3) 0.6431(2) 0.080(2) Uani 1 1 d . . . . .
C35 C 0.1126(8) 0.9730(2) 0.68091(18) 0.0630(15) Uani 1 1 d . . . . .
N1 N 0.7913(7) 0.93609(19) 0.32570(16) 0.0679(14) Uani 1 1 d . . . . .
C26 C 0.6649(10) 0.7635(3) 0.5665(2) 0.0731(18) Uani 1 1 d . . . . .
C30 C 0.4857(8) 0.8926(3) 0.62222(19) 0.0650(16) Uani 1 1 d . . . . .
C15 C 0.8943(10) 0.9095(3) 0.3562(2) 0.096(2) Uani 1 1 d . . . . .
H15 H 1.018973 0.902478 0.349640 0.115 Uiso 1 1 calc R U . . .
C11 C 1.6874(9) 1.3184(3) 0.2617(3) 0.094(2) Uani 1 1 d . . . . .
H11 H 1.637627 1.350779 0.250643 0.112 Uiso 1 1 calc R U . . .
F6 F 0.4748(8) 0.7763(2) 0.66459(17) 0.154(2) Uani 1 1 d . . . . .
C27 C 0.7166(14) 0.7532(3) 0.6169(3) 0.098(2) Uani 1 1 d . . . . .
C6 C 1.6359(9) 1.2252(3) 0.2838(2) 0.0712(18) Uani 1 1 d . . . . .
C7 C 1.8293(10) 1.2217(3) 0.2932(2) 0.091(2) Uani 1 1 d . . . . .
H7 H 1.878726 1.189534 0.304797 0.109 Uiso 1 1 calc R U . . .
C18 C 0.5310(9) 0.9253(3) 0.3746(2) 0.087(2) Uani 1 1 d . . . . .
H18 H 0.404599 0.931497 0.379557 0.104 Uiso 1 1 calc R U . . .
C31 C 0.5583(9) 0.9414(2) 0.6083(2) 0.0726(17) Uani 1 1 d . . . . .
C13 C 1.3518(8) 1.1725(2) 0.2657(2) 0.0730(17) Uani 1 1 d . . . . .
H13 H 1.317117 1.200351 0.246045 0.088 Uiso 1 1 calc R U . . .
F3 F 0.6979(10) 0.70610(17) 0.63033(14) 0.162(3) Uani 1 1 d . . . . .
C33 C 0.3258(9) 0.8988(2) 0.65003(18) 0.0669(16) Uani 1 1 d . . . . .
H33 H 0.260639 0.869583 0.662426 0.080 Uiso 1 1 calc R U . . .
C36 C -0.0265(9) 0.9387(2) 0.6964(2) 0.0731(19) Uani 1 1 d . . . . .
H36 H -0.017292 0.901408 0.691150 0.088 Uiso 1 1 calc R U . . .
C1 C 1.1719(9) 1.0348(3) 0.3001(2) 0.0725(17) Uani 1 1 d . . . . .
C4 C 1.5577(10) 1.1371(3) 0.3209(2) 0.092(2) Uani 1 1 d . . . . .
H4 H 1.663389 1.140639 0.338996 0.110 Uiso 1 1 calc R U . . .
F5 F 0.7229(10) 0.8184(2) 0.67550(17) 0.168(3) Uani 1 1 d . . . . .
C32 C 0.7276(10) 0.9522(3) 0.5797(2) 0.101(2) Uani 1 1 d . . . . .
H32A H 0.827680 0.928893 0.589345 0.151 Uiso 1 1 calc R U . . .
H32B H 0.764433 0.989576 0.583044 0.151 Uiso 1 1 calc R U . . .
H32C H 0.698965 0.944955 0.548473 0.151 Uiso 1 1 calc R U . . .
C8 C 1.9453(10) 1.2657(3) 0.2853(2) 0.093(2) Uani 1 1 d . . . . .
H8 H 2.072846 1.262038 0.290270 0.112 Uiso 1 1 calc R U . . .
C16 C 0.8233(9) 0.8921(3) 0.3966(2) 0.090(2) Uani 1 1 d . . . . .
H16 H 0.902539 0.875591 0.417447 0.108 Uiso 1 1 calc R U . . .
C38 C -0.0667(10) 1.0455(3) 0.7115(2) 0.0845(19) Uani 1 1 d . . . . .
H38 H -0.083643 1.082898 0.714729 0.101 Uiso 1 1 calc R U . . .
C12 C 1.5705(10) 1.2750(2) 0.2690(3) 0.092(2) Uani 1 1 d . . . . .
H12 H 1.443344 1.279279 0.263789 0.111 Uiso 1 1 calc R U . . .
F4 F 0.9051(9) 0.7646(3) 0.62000(18) 0.173(2) Uani 1 1 d . . . . .
C24 C 0.1742(9) 0.8591(3) 0.5450(2) 0.106(3) Uani 1 1 d . . . . .
H24A H 0.195109 0.831428 0.567411 0.158 Uiso 1 1 calc R U . . .
H24B H 0.069378 0.849164 0.526470 0.158 Uiso 1 1 calc R U . . .
H24C H 0.149010 0.893199 0.559784 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.905(4) 4_845 ?
Zn1 O1 1.913(4) . ?
Zn1 N2 2.034(5) 2_574 ?
Zn1 N1 2.038(5) . ?
S2 C31 1.698(6) . ?
S2 C34 1.719(6) . ?
S1 C23 1.702(6) . ?
S1 C20 1.733(7) . ?
N2 C38 1.338(7) . ?
N2 C37 1.351(7) . ?
O1 C1 1.279(7) . ?
O3 C10 1.291(8) . ?
O2 C1 1.238(7) . ?
C25 C29 1.366(7) . ?
C25 C22 1.443(8) . ?
C25 C26 1.496(8) . ?
F1 C26 1.335(7) . ?
C20 C21 1.351(7) . ?
C20 C17 1.460(8) . ?
C2 C14 1.369(7) . ?
C2 C3 1.394(8) . ?
C2 C1 1.488(9) . ?
O4 C10 1.220(8) . ?
C9 C11 1.373(8) . ?
C9 C8 1.393(8) . ?
C9 C10 1.477(9) . ?
F2 C26 1.328(7) . ?
C21 C22 1.428(7) . ?
C21 H21 0.9300 . ?
C37 C36 1.368(8) . ?
C37 H37 0.9300 . ?
C29 C30 1.461(8) . ?
C29 C28 1.509(8) . ?
C14 C13 1.383(8) . ?
C14 H14 0.9300 . ?
C17 C16 1.387(8) . ?
C17 C18 1.393(8) . ?
C34 C33 1.346(8) . ?
C34 C35 1.483(8) . ?
C39 C35 1.369(8) . ?
C39 C38 1.391(9) . ?
C39 H39 0.9300 . ?
C22 C23 1.388(8) . ?
C19 N1 1.324(8) . ?
C19 C18 1.369(8) . ?
C19 H19 0.9300 . ?
C5 C13 1.345(8) . ?
C5 C4 1.406(8) . ?
C5 C6 1.473(8) . ?
C3 C4 1.392(9) . ?
C3 H3 0.9300 . ?
C23 C24 1.503(8) . ?
C28 F5 1.302(8) . ?
C28 F6 1.335(8) . ?
C28 C27 1.508(9) . ?
C35 C36 1.383(8) . ?
N1 C15 1.334(7) . ?
C26 C27 1.551(9) . ?
C30 C31 1.369(8) . ?
C30 C33 1.417(8) . ?
C15 C16 1.363(8) . ?
C15 H15 0.9300 . ?
C11 C12 1.372(8) . ?
C11 H11 0.9300 . ?
C27 F3 1.230(8) . ?
C27 F4 1.383(10) . ?
C6 C12 1.381(8) . ?
C6 C7 1.416(9) . ?
C7 C8 1.383(9) . ?
C7 H7 0.9300 . ?
C18 H18 0.9300 . ?
C31 C32 1.500(9) . ?
C13 H13 0.9300 . ?
C33 H33 0.9300 . ?
C36 H36 0.9300 . ?
C4 H4 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C38 H38 0.9300 . ?
C12 H12 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
_geom_angle_publ_flag
O3 Zn1 O1 112.4(2) 4_845 . ?
O3 Zn1 N2 120.5(2) 4_845 2_574 ?
O1 Zn1 N2 96.59(19) . 2_574 ?
O3 Zn1 N1 108.51(19) 4_845 . ?
O1 Zn1 N1 114.4(2) . . ?
N2 Zn1 N1 104.1(2) 2_574 . ?
C31 S2 C34 92.9(3) . . ?
C23 S1 C20 92.6(3) . . ?
C38 N2 C37 116.3(5) . . ?
C38 N2 Zn1 124.2(4) . 2_575 ?
C37 N2 Zn1 119.4(4) . 2_575 ?
C1 O1 Zn1 116.4(4) . . ?
C10 O3 Zn1 112.9(4) . 4_855 ?
C29 C25 C22 126.4(5) . . ?
C29 C25 C26 111.3(5) . . ?
C22 C25 C26 122.3(5) . . ?
C21 C20 C17 130.1(6) . . ?
C21 C20 S1 110.2(5) . . ?
C17 C20 S1 119.7(5) . . ?
C14 C2 C3 118.3(6) . . ?
C14 C2 C1 121.2(6) . . ?
C3 C2 C1 120.4(6) . . ?
C11 C9 C8 117.2(6) . . ?
C11 C9 C10 122.8(6) . . ?
C8 C9 C10 120.0(6) . . ?
O4 C10 O3 123.2(7) . . ?
O4 C10 C9 122.8(7) . . ?
O3 C10 C9 113.7(7) . . ?
C20 C21 C22 114.5(6) . . ?
C20 C21 H21 122.7 . . ?
C22 C21 H21 122.7 . . ?
N2 C37 C36 122.3(6) . . ?
N2 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C25 C29 C30 128.3(5) . . ?
C25 C29 C28 110.2(5) . . ?
C30 C29 C28 121.5(5) . . ?
C2 C14 C13 120.2(6) . . ?
C2 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C17 C18 114.6(6) . . ?
C16 C17 C20 122.3(6) . . ?
C18 C17 C20 123.0(6) . . ?
C33 C34 C35 128.2(6) . . ?
C33 C34 S2 110.6(5) . . ?
C35 C34 S2 121.1(5) . . ?
C35 C39 C38 118.6(6) . . ?
C35 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C23 C22 C21 110.8(5) . . ?
C23 C22 C25 123.7(6) . . ?
C21 C22 C25 125.4(6) . . ?
N1 C19 C18 123.6(6) . . ?
N1 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C13 C5 C4 118.3(6) . . ?
C13 C5 C6 122.3(6) . . ?
C4 C5 C6 119.4(6) . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C22 C23 C24 128.2(6) . . ?
C22 C23 S1 111.8(5) . . ?
C24 C23 S1 119.8(5) . . ?
F5 C28 F6 104.2(6) . . ?
F5 C28 C27 113.7(7) . . ?
F6 C28 C27 108.0(7) . . ?
F5 C28 C29 113.7(6) . . ?
F6 C28 C29 110.9(6) . . ?
C27 C28 C29 106.3(6) . . ?
C39 C35 C36 117.5(6) . . ?
C39 C35 C34 121.4(6) . . ?
C36 C35 C34 121.0(5) . . ?
C19 N1 C15 117.1(6) . . ?
C19 N1 Zn1 124.1(4) . . ?
C15 N1 Zn1 118.8(4) . . ?
F2 C26 F1 107.0(5) . . ?
F2 C26 C25 113.7(5) . . ?
F1 C26 C25 110.1(6) . . ?
F2 C26 C27 111.4(6) . . ?
F1 C26 C27 109.4(6) . . ?
C25 C26 C27 105.2(5) . . ?
C31 C30 C33 112.8(6) . . ?
C31 C30 C29 124.2(6) . . ?
C33 C30 C29 123.0(6) . . ?
N1 C15 C16 122.4(6) . . ?
N1 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C12 C11 C9 122.0(7) . . ?
C12 C11 H11 119.0 . . ?
C9 C11 H11 119.0 . . ?
F3 C27 F4 106.0(7) . . ?
F3 C27 C28 118.0(7) . . ?
F4 C27 C28 105.2(8) . . ?
F3 C27 C26 115.9(7) . . ?
F4 C27 C26 105.3(7) . . ?
C28 C27 C26 105.3(6) . . ?
C12 C6 C7 116.6(6) . . ?
C12 C6 C5 121.8(6) . . ?
C7 C6 C5 121.6(6) . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C30 C31 C32 129.0(6) . . ?
C30 C31 S2 110.5(5) . . ?
C32 C31 S2 120.4(5) . . ?
C5 C13 C14 122.8(6) . . ?
C5 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C34 C33 C30 113.1(6) . . ?
C34 C33 H33 123.4 . . ?
C30 C33 H33 123.4 . . ?
C37 C36 C35 120.9(6) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
O2 C1 O1 123.4(7) . . ?
O2 C1 C2 120.4(6) . . ?
O1 C1 C2 116.2(6) . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C8 C9 121.5(7) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C15 C16 C17 121.8(6) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
N2 C38 C39 124.1(6) . . ?
N2 C38 H38 118.0 . . ?
C39 C38 H38 118.0 . . ?
C11 C12 C6 122.0(6) . . ?
C11 C12 H12 119.0 . . ?
C6 C12 H12 119.0 . . ?
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 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 S1 C20 C21 2.9(5) . . . . ?
C23 S1 C20 C17 -178.1(5) . . . . ?
Zn1 O3 C10 O4 5.8(10) 4_855 . . . ?
Zn1 O3 C10 C9 -168.9(5) 4_855 . . . ?
C11 C9 C10 O4 -165.3(9) . . . . ?
C8 C9 C10 O4 12.6(12) . . . . ?
C11 C9 C10 O3 9.4(11) . . . . ?
C8 C9 C10 O3 -172.6(6) . . . . ?
C17 C20 C21 C22 177.5(6) . . . . ?
S1 C20 C21 C22 -3.7(7) . . . . ?
C38 N2 C37 C36 2.6(9) . . . . ?
Zn1 N2 C37 C36 -174.4(5) 2_575 . . . ?
C22 C25 C29 C30 -2.6(11) . . . . ?
C26 C25 C29 C30 178.1(6) . . . . ?
C22 C25 C29 C28 176.2(6) . . . . ?
C26 C25 C29 C28 -3.1(8) . . . . ?
C3 C2 C14 C13 1.9(9) . . . . ?
C1 C2 C14 C13 -174.1(6) . . . . ?
C21 C20 C17 C16 -3.8(11) . . . . ?
S1 C20 C17 C16 177.4(6) . . . . ?
C21 C20 C17 C18 179.3(6) . . . . ?
S1 C20 C17 C18 0.5(9) . . . . ?
C31 S2 C34 C33 2.8(5) . . . . ?
C31 S2 C34 C35 -175.0(5) . . . . ?
C20 C21 C22 C23 2.6(8) . . . . ?
C20 C21 C22 C25 -178.8(5) . . . . ?
C29 C25 C22 C23 -54.6(10) . . . . ?
C26 C25 C22 C23 124.6(7) . . . . ?
C29 C25 C22 C21 127.0(7) . . . . ?
C26 C25 C22 C21 -53.8(9) . . . . ?
C14 C2 C3 C4 -1.6(10) . . . . ?
C1 C2 C3 C4 174.4(6) . . . . ?
C21 C22 C23 C24 173.7(6) . . . . ?
C25 C22 C23 C24 -4.8(11) . . . . ?
C21 C22 C23 S1 -0.3(7) . . . . ?
C25 C22 C23 S1 -178.9(4) . . . . ?
C20 S1 C23 C22 -1.5(5) . . . . ?
C20 S1 C23 C24 -176.1(6) . . . . ?
C25 C29 C28 F5 136.4(7) . . . . ?
C30 C29 C28 F5 -44.7(10) . . . . ?
C25 C29 C28 F6 -106.6(7) . . . . ?
C30 C29 C28 F6 72.3(8) . . . . ?
C25 C29 C28 C27 10.6(9) . . . . ?
C30 C29 C28 C27 -170.6(7) . . . . ?
C38 C39 C35 C36 -3.1(10) . . . . ?
C38 C39 C35 C34 178.3(6) . . . . ?
C33 C34 C35 C39 172.0(6) . . . . ?
S2 C34 C35 C39 -10.6(8) . . . . ?
C33 C34 C35 C36 -6.5(10) . . . . ?
S2 C34 C35 C36 170.9(5) . . . . ?
C18 C19 N1 C15 2.3(11) . . . . ?
C18 C19 N1 Zn1 -179.3(5) . . . . ?
C29 C25 C26 F2 -127.6(6) . . . . ?
C22 C25 C26 F2 53.1(9) . . . . ?
C29 C25 C26 F1 112.4(6) . . . . ?
C22 C25 C26 F1 -66.9(8) . . . . ?
C29 C25 C26 C27 -5.4(8) . . . . ?
C22 C25 C26 C27 175.3(6) . . . . ?
C25 C29 C30 C31 -58.0(10) . . . . ?
C28 C29 C30 C31 123.3(7) . . . . ?
C25 C29 C30 C33 119.1(7) . . . . ?
C28 C29 C30 C33 -59.5(9) . . . . ?
C19 N1 C15 C16 -3.7(11) . . . . ?
Zn1 N1 C15 C16 177.9(6) . . . . ?
C8 C9 C11 C12 1.9(12) . . . . ?
C10 C9 C11 C12 179.9(7) . . . . ?
F5 C28 C27 F3 89.8(11) . . . . ?
F6 C28 C27 F3 -25.3(11) . . . . ?
C29 C28 C27 F3 -144.4(8) . . . . ?
F5 C28 C27 F4 -28.1(9) . . . . ?
F6 C28 C27 F4 -143.2(6) . . . . ?
C29 C28 C27 F4 97.7(7) . . . . ?
F5 C28 C27 C26 -139.1(7) . . . . ?
F6 C28 C27 C26 105.8(7) . . . . ?
C29 C28 C27 C26 -13.2(9) . . . . ?
F2 C26 C27 F3 -92.5(9) . . . . ?
F1 C26 C27 F3 25.6(10) . . . . ?
C25 C26 C27 F3 143.8(8) . . . . ?
F2 C26 C27 F4 24.3(8) . . . . ?
F1 C26 C27 F4 142.4(6) . . . . ?
C25 C26 C27 F4 -99.4(7) . . . . ?
F2 C26 C27 C28 135.1(7) . . . . ?
F1 C26 C27 C28 -106.8(7) . . . . ?
C25 C26 C27 C28 11.5(9) . . . . ?
C13 C5 C6 C12 25.6(10) . . . . ?
C4 C5 C6 C12 -153.2(7) . . . . ?
C13 C5 C6 C7 -154.2(7) . . . . ?
C4 C5 C6 C7 27.0(9) . . . . ?
C12 C6 C7 C8 -3.4(10) . . . . ?
C5 C6 C7 C8 176.4(6) . . . . ?
N1 C19 C18 C17 -0.9(11) . . . . ?
C16 C17 C18 C19 0.7(10) . . . . ?
C20 C17 C18 C19 177.8(6) . . . . ?
C33 C30 C31 C32 178.5(6) . . . . ?
C29 C30 C31 C32 -4.1(11) . . . . ?
C33 C30 C31 S2 1.7(7) . . . . ?
C29 C30 C31 S2 179.1(5) . . . . ?
C34 S2 C31 C30 -2.5(5) . . . . ?
C34 S2 C31 C32 -179.7(6) . . . . ?
C4 C5 C13 C14 -3.5(10) . . . . ?
C6 C5 C13 C14 177.7(6) . . . . ?
C2 C14 C13 C5 0.6(10) . . . . ?
C35 C34 C33 C30 175.3(5) . . . . ?
S2 C34 C33 C30 -2.4(7) . . . . ?
C31 C30 C33 C34 0.5(8) . . . . ?
C29 C30 C33 C34 -177.0(5) . . . . ?
N2 C37 C36 C35 -0.2(10) . . . . ?
C39 C35 C36 C37 0.5(9) . . . . ?
C34 C35 C36 C37 179.0(5) . . . . ?
Zn1 O1 C1 O2 -8.2(8) . . . . ?
Zn1 O1 C1 C2 170.8(4) . . . . ?
C14 C2 C1 O2 -179.8(6) . . . . ?
C3 C2 C1 O2 4.2(10) . . . . ?
C14 C2 C1 O1 1.1(9) . . . . ?
C3 C2 C1 O1 -174.8(6) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C13 C5 C4 C3 3.7(10) . . . . ?
C6 C5 C4 C3 -177.5(6) . . . . ?
C6 C7 C8 C9 3.3(11) . . . . ?
C11 C9 C8 C7 -2.4(11) . . . . ?
C10 C9 C8 C7 179.5(7) . . . . ?
N1 C15 C16 C17 3.6(13) . . . . ?
C18 C17 C16 C15 -2.0(11) . . . . ?
C20 C17 C16 C15 -179.1(6) . . . . ?
C37 N2 C38 C39 -5.6(9) . . . . ?
Zn1 N2 C38 C39 171.3(5) 2_575 . . . ?
C35 C39 C38 N2 6.0(11) . . . . ?
C9 C11 C12 C6 -2.3(12) . . . . ?
C7 C6 C12 C11 3.0(11) . . . . ?
C5 C6 C12 C11 -176.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 F2 0.93 2.64 3.086(7) 110.2 .
C37 H37 O1 0.93 2.44 3.010(8) 119.9 2_575
C19 H19 O2 0.93 2.52 3.161(9) 126.5 1_455
C18 H18 O2 0.93 2.63 3.208(8) 120.7 1_455
C38 H38 O4 0.93 2.40 3.145(9) 137.4 3_276

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.043

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF1
_database_code_depnum_ccdc_archive 'CCDC 1566322'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            DMOF1
_chemical_melting_point          ?
_chemical_formula_moiety         '(C41 H28 F6 N2 O4 S2 Zn), C3 H7 N O'
_chemical_formula_sum            'C42.50 H31.50 F6 N2.50 O4.50 S2 Zn'
_chemical_formula_weight         892.69

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.5196(6)
_cell_length_b                   23.2929(19)
_cell_length_c                   29.563(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5178.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.7075
_cell_measurement_theta_max      22.017

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65359
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.378
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_full        25.077
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9064
_reflns_number_gt                6488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.979

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The authors acknowledge the presence of A-alerts due to solvent
accessible voids. The modelled guest and TGA confirm this. 
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1236P)²+4.2478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0088(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9064
_refine_ls_number_parameters     524
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.1947
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.61410(14) 0.02623(4) 0.22607(4) 0.0405(4) Uani 1 1 d . . . . .
S2 S 1.0688(5) 0.00518(12) -0.14118(10) 0.0640(10) Uani 1 1 d . . . . .
S1 S 1.1647(3) 0.10227(17) 0.03038(10) 0.0641(9) Uani 1 1 d . . . . .
N2 N 1.6778(10) -0.0012(3) -0.2348(3) 0.0370(18) Uani 1 1 d . . . . .
F1 F 0.9642(8) 0.2814(3) -0.0532(2) 0.0594(17) Uani 1 1 d . . . . .
C11 C -0.2704(11) 0.3596(4) 0.2719(3) 0.0324(19) Uani 1 1 d . . . . .
H11 H -0.376305 0.360608 0.254396 0.039 Uiso 1 1 calc R U . . .
O4 O -0.3202(9) 0.4953(3) 0.3309(3) 0.0498(18) Uani 1 1 d . . . . .
O2 O 0.6860(9) 0.1436(3) 0.2602(3) 0.060(2) Uani 1 1 d . . . . .
O1 O 0.4558(9) 0.0848(3) 0.2490(3) 0.0481(18) Uani 1 1 d . . . . .
C1 C 0.5250(13) 0.1333(4) 0.2585(4) 0.040(2) Uani 1 1 d . . . . .
O3 O -0.4924(8) 0.4530(2) 0.2797(2) 0.0394(15) Uani 1 1 d . . . . .
C9 C -0.2362(12) 0.4037(4) 0.3037(3) 0.033(2) Uani 1 1 d . . . . .
F5 F 1.0163(9) 0.2366(3) -0.1662(2) 0.0646(19) Uani 1 1 d . . . . .
F6 F 0.7679(10) 0.1921(3) -0.1785(2) 0.073(2) Uani 1 1 d . . . . .
C29 C 1.3703(12) 0.0353(4) -0.1910(3) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.3896(13) 0.1799(4) 0.2666(3) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.6979(14) 0.1049(5) 0.0984(4) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.622574 0.124573 0.077820 0.066 Uiso 1 1 calc R U . . .
F2 F 0.7006(8) 0.2484(3) -0.0374(2) 0.0595(17) Uani 1 1 d . . . . .
C13 C 0.0886(12) 0.2131(4) 0.2660(3) 0.039(2) Uani 1 1 d . . . . .
H13 H -0.033205 0.206159 0.259477 0.047 Uiso 1 1 calc R U . . .
C31 C 1.6553(11) 0.0536(3) -0.2226(3) 0.032(2) Uani 1 1 d . . . . .
H31 H 1.745298 0.080543 -0.230217 0.039 Uiso 1 1 calc R U . . .
N1 N 0.7304(10) 0.0560(3) 0.1698(3) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.8645(13) 0.1445(4) 0.0103(3) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.744145 0.156730 0.011952 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0383(13) 0.3559(4) 0.3237(4) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.141868 0.354563 0.342094 0.051 Uiso 1 1 calc R U . . .
C8 C -0.0847(13) 0.4010(4) 0.3292(3) 0.044(2) Uani 1 1 d . . . . .
H8 H -0.062021 0.429955 0.351083 0.052 Uiso 1 1 calc R U . . .
C12 C -0.1505(12) 0.3150(4) 0.2661(3) 0.033(2) Uani 1 1 d . . . . .
H12 H -0.176373 0.285495 0.244872 0.040 Uiso 1 1 calc R U . . .
C32 C 1.5463(12) -0.0390(4) -0.2243(4) 0.043(2) Uani 1 1 d . . . . .
H32 H 1.562566 -0.078395 -0.231492 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3174(13) 0.2752(4) 0.2927(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.354345 0.310573 0.305671 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2111(13) 0.1703(4) 0.2585(4) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.172794 0.133898 0.247713 0.053 Uiso 1 1 calc R U . . .
C18 C 0.9460(12) 0.1163(4) 0.0439(4) 0.041(2) Uani 1 1 d . . . . .
C28 C 1.2089(13) 0.0539(4) -0.1663(3) 0.037(2) Uani 1 1 d . . . . .
C17 C 0.8741(14) 0.0969(4) 0.0873(3) 0.043(2) Uani 1 1 d . . . . .
C22 C 0.8373(14) 0.2424(5) -0.0678(4) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.9732(13) 0.1546(5) -0.0280(3) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.0086(12) 0.3125(4) 0.2911(3) 0.032(2) Uani 1 1 d . . . . .
F3 F 0.8178(12) 0.3110(4) -0.1278(2) 0.089(3) Uani 1 1 d . . . . .
C30 C 1.5078(12) 0.0727(4) -0.1995(3) 0.033(2) Uani 1 1 d . . . . .
H30 H 1.500955 0.111464 -0.189584 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1396(12) 0.2665(4) 0.2831(3) 0.037(2) Uani 1 1 d . . . . .
C26 C 1.0050(13) 0.1114(5) -0.1295(3) 0.042(2) Uani 1 1 d . . . . .
C27 C 1.1552(12) 0.1087(4) -0.1576(3) 0.037(2) Uani 1 1 d . . . . .
H27 H 1.213549 0.141703 -0.169293 0.044 Uiso 1 1 calc R U . . .
F4 F 0.6044(10) 0.2502(6) -0.1192(3) 0.122(4) Uani 1 1 d . . . . .
C24 C 0.8724(14) 0.2117(5) -0.1455(3) 0.046(3) Uani 1 1 d . . . . .
C15 C 0.6275(15) 0.0850(5) 0.1387(4) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.505383 0.091499 0.145132 0.073 Uiso 1 1 calc R U . . .
C41 C 0.9029(15) 0.0489(4) 0.1597(4) 0.046(2) Uani 1 1 d . . . . .
H41 H 0.977666 0.030022 0.180924 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9415(16) 0.0581(5) -0.1168(4) 0.063(4) Uani 1 1 d . . . . .
C25 C 0.9304(13) 0.1661(4) -0.1131(3) 0.043(3) Uani 1 1 d . . . . .
C37 C 1.1415(12) 0.1342(6) -0.0215(3) 0.064(3) Uani 1 1 d D . . . .
C3 C 0.4435(13) 0.2329(4) 0.2835(4) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.566114 0.240285 0.288665 0.060 Uiso 1 1 calc R U . . .
C40 C 0.9770(14) 0.0685(4) 0.1189(4) 0.047(3) Uani 1 1 d . . . . .
H40 H 1.099539 0.062140 0.112926 0.056 Uiso 1 1 calc R U . . .
C10 C -0.3559(12) 0.4549(4) 0.3062(3) 0.038(2) Uani 1 1 d . . . . .
C23 C 0.7780(15) 0.2567(6) -0.1166(4) 0.062(3) Uani 1 1 d . . . . .
C33 C 1.3911(13) -0.0225(4) -0.2037(3) 0.040(2) Uani 1 1 d . . . . .
H33 H 1.299334 -0.049656 -0.198130 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9131(13) 0.1840(5) -0.0697(3) 0.046(3) Uani 1 1 d . . . . .
C39 C 1.378(2) 0.1786(8) -0.0703(7) 0.057(4) Uani 0.514(15) 1 d D . P A 1
H39A H 1.481311 0.169841 -0.089219 0.086 Uiso 0.514(15) 1 calc R U P A 1
H39B H 1.286647 0.197603 -0.088733 0.086 Uiso 0.514(15) 1 calc R U P A 1
H39C H 1.413368 0.203974 -0.045533 0.086 Uiso 0.514(15) 1 calc R U P A 1
C36 C 0.701(2) -0.0115(6) -0.0978(5) 0.092(4) Uani 1 1 d . . . . .
H36A H 0.658360 -0.010821 -0.129154 0.137 Uiso 1 1 calc R U . . .
H36B H 0.599848 -0.017201 -0.077351 0.137 Uiso 1 1 calc R U . . .
H36C H 0.785979 -0.042952 -0.094002 0.137 Uiso 1 1 calc R U . . .
C38 C 1.300(2) 0.1213(6) -0.0504(6) 0.064(3) Uani 0.514(15) 1 d D . P A 1
H38A H 1.265042 0.095300 -0.075339 0.076 Uiso 0.514(15) 1 calc R U P A 1
H38B H 1.392033 0.101684 -0.032048 0.076 Uiso 0.514(15) 1 calc R U P A 1
C35 C 0.788(2) 0.0433(7) -0.0872(5) 0.092(4) Uani 1 1 d . . . . .
H35A H 0.829995 0.042060 -0.055501 0.110 Uiso 1 1 calc R U . . .
H35B H 0.698835 0.074417 -0.089484 0.110 Uiso 1 1 calc R U . . .
O1A O 0.556(2) 0.0247(7) 0.0103(5) 0.066(4) Uiso 0.5 1 d . . P . .
N1A N 0.637(4) -0.0456(12) 0.0605(9) 0.098(8) Uiso 0.5 1 d . . P . .
C2A C 0.633(4) -0.0762(12) 0.0965(9) 0.078(8) Uiso 0.5 1 d . . P . .
H2A1 H 0.526566 -0.066736 0.113980 0.118 Uiso 0.5 1 calc R U P . .
H2A2 H 0.739309 -0.068372 0.114700 0.118 Uiso 0.5 1 calc R U P . .
H2A3 H 0.630652 -0.116988 0.088255 0.118 Uiso 0.5 1 calc R U P . .
C1A C 0.550(4) -0.0081(12) 0.0425(10) 0.082(8) Uiso 0.5 1 d . . P . .
H1A H 0.441904 -0.002453 0.058630 0.098 Uiso 0.5 1 calc R U P . .
C3A C 0.814(6) -0.0504(18) 0.0483(14) 0.130(14) Uiso 0.5 1 d . . P . .
H3A1 H 0.830902 -0.033381 0.018247 0.195 Uiso 0.5 1 calc R U P . .
H3A2 H 0.847428 -0.090965 0.047473 0.195 Uiso 0.5 1 calc R U P . .
H3A3 H 0.887553 -0.030066 0.070361 0.195 Uiso 0.5 1 calc R U P . .
C39A C 1.403(3) 0.1075(11) -0.0615(8) 0.057(4) Uani 0.486(15) 1 d . . P A 2
H39D H 1.508186 0.114484 -0.080346 0.086 Uiso 0.486(15) 1 calc R U P A 2
H39E H 1.440373 0.091397 -0.032368 0.086 Uiso 0.486(15) 1 calc R U P A 2
H39F H 1.324188 0.080243 -0.076862 0.086 Uiso 0.486(15) 1 calc R U P A 2
C38A C 1.306(3) 0.1633(14) -0.0537(8) 0.064(3) Uani 0.486(15) 1 d . . P A 2
H38C H 1.260301 0.180403 -0.082130 0.076 Uiso 0.486(15) 1 calc R U P A 2
H38D H 1.378158 0.191718 -0.036995 0.076 Uiso 0.486(15) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.934(7) . ?
Zn1 O3 1.943(6) 4_545 ?
Zn1 N1 2.002(9) . ?
Zn1 N2 2.031(8) 2_755 ?
S2 C28 1.717(9) . ?
S2 C34 1.720(12) . ?
S1 C37 1.712(12) . ?
S1 C18 1.724(9) . ?
N2 C31 1.337(11) . ?
N2 C32 1.360(12) . ?
F1 C22 1.386(12) . ?
C11 C12 1.387(12) . ?
C11 C9 1.418(12) . ?
C11 H11 0.9500 . ?
O4 C10 1.220(11) . ?
O2 C1 1.235(11) . ?
O1 C1 1.274(11) . ?
C1 C2 1.507(13) . ?
O3 C10 1.292(11) . ?
C9 C8 1.367(13) . ?
C9 C10 1.495(13) . ?
F5 C24 1.371(12) . ?
F6 C24 1.333(12) . ?
C29 C30 1.376(12) . ?
C29 C33 1.408(12) . ?
C29 C28 1.481(13) . ?
C2 C14 1.381(13) . ?
C2 C3 1.393(14) . ?
C16 C17 1.378(14) . ?
C16 C15 1.384(15) . ?
C16 H16 0.9500 . ?
F2 C22 1.373(11) . ?
C13 C14 1.376(13) . ?
C13 C5 1.397(13) . ?
C13 H13 0.9500 . ?
C31 C30 1.377(12) . ?
C31 H31 0.9500 . ?
N1 C41 1.341(13) . ?
N1 C15 1.379(13) . ?
C19 C18 1.341(14) . ?
C19 C20 1.414(13) . ?
C19 H19 0.9500 . ?
C7 C8 1.409(14) . ?
C7 C6 1.416(13) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C12 C6 1.407(12) . ?
C12 H12 0.9500 . ?
C32 C33 1.371(14) . ?
C32 H32 0.9500 . ?
C4 C5 1.382(13) . ?
C4 C3 1.394(14) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C18 C17 1.462(14) . ?
C28 C27 1.363(13) . ?
C17 C40 1.382(15) . ?
C22 C21 1.476(16) . ?
C22 C23 1.545(17) . ?
C20 C37 1.365(15) . ?
C20 C21 1.482(16) . ?
C6 C5 1.473(12) . ?
F3 C23 1.340(16) . ?
C30 H30 0.9500 . ?
C26 C34 1.381(15) . ?
C26 C27 1.403(13) . ?
C26 C25 1.474(14) . ?
C27 H27 0.9500 . ?
F4 C23 1.317(14) . ?
C24 C25 1.496(16) . ?
C24 C23 1.528(15) . ?
C15 H15 0.9500 . ?
C41 C40 1.406(15) . ?
C41 H41 0.9500 . ?
C34 C35 1.487(16) . ?
C25 C21 1.355(14) . ?
C37 C38 1.497(3) . ?
C37 C38A 1.70(2) . ?
C3 H3 0.9500 . ?
C40 H40 0.9500 . ?
C33 H33 0.9500 . ?
C39 C38 1.572(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 C35 1.470(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O1A C1A 1.22(3) . ?
N1A C1A 1.22(4) . ?
N1A C2A 1.28(3) . ?
N1A C3A 1.38(5) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C1A H1A 0.9500 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C39A C38A 1.51(4) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?

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
_geom_angle_publ_flag
O1 Zn1 O3 111.1(3) . 4_545 ?
O1 Zn1 N1 108.4(3) . . ?
O3 Zn1 N1 115.9(3) 4_545 . ?
O1 Zn1 N2 118.5(3) . 2_755 ?
O3 Zn1 N2 99.3(3) 4_545 2_755 ?
N1 Zn1 N2 103.6(3) . 2_755 ?
C28 S2 C34 92.8(5) . . ?
C37 S1 C18 91.6(5) . . ?
C31 N2 C32 117.7(8) . . ?
C31 N2 Zn1 121.6(6) . 2_754 ?
C32 N2 Zn1 120.3(6) . 2_754 ?
C12 C11 C9 120.5(8) . . ?
C12 C11 H11 119.7 . . ?
C9 C11 H11 119.7 . . ?
C1 O1 Zn1 116.8(6) . . ?
O2 C1 O1 125.5(9) . . ?
O2 C1 C2 121.1(8) . . ?
O1 C1 C2 113.4(8) . . ?
C10 O3 Zn1 113.4(5) . 4 ?
C8 C9 C11 118.9(8) . . ?
C8 C9 C10 120.8(8) . . ?
C11 C9 C10 120.1(8) . . ?
C30 C29 C33 118.3(9) . . ?
C30 C29 C28 121.4(8) . . ?
C33 C29 C28 120.2(8) . . ?
C14 C2 C3 119.3(9) . . ?
C14 C2 C1 120.8(8) . . ?
C3 C2 C1 119.9(8) . . ?
C17 C16 C15 121.9(10) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C14 C13 C5 121.4(9) . . ?
C14 C13 H13 119.3 . . ?
C5 C13 H13 119.3 . . ?
N2 C31 C30 123.0(8) . . ?
N2 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C41 N1 C15 117.0(9) . . ?
C41 N1 Zn1 124.4(7) . . ?
C15 N1 Zn1 118.6(7) . . ?
C18 C19 C20 114.2(9) . . ?
C18 C19 H19 122.9 . . ?
C20 C19 H19 122.9 . . ?
C8 C7 C6 120.5(8) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 121.2(9) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C11 C12 C6 121.3(8) . . ?
C11 C12 H12 119.4 . . ?
C6 C12 H12 119.4 . . ?
N2 C32 C33 122.7(8) . . ?
N2 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C5 C4 C3 121.0(9) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C13 C14 C2 120.3(9) . . ?
C13 C14 H14 119.8 . . ?
C2 C14 H14 119.8 . . ?
C19 C18 C17 129.3(9) . . ?
C19 C18 S1 110.9(7) . . ?
C17 C18 S1 119.9(8) . . ?
C27 C28 C29 127.6(8) . . ?
C27 C28 S2 110.9(7) . . ?
C29 C28 S2 121.4(7) . . ?
C16 C17 C40 116.2(10) . . ?
C16 C17 C18 121.6(10) . . ?
C40 C17 C18 122.2(9) . . ?
F2 C22 F1 104.2(7) . . ?
F2 C22 C21 114.0(10) . . ?
F1 C22 C21 110.5(9) . . ?
F2 C22 C23 111.9(9) . . ?
F1 C22 C23 110.3(10) . . ?
C21 C22 C23 106.0(9) . . ?
C37 C20 C19 111.4(10) . . ?
C37 C20 C21 124.1(9) . . ?
C19 C20 C21 124.4(9) . . ?
C12 C6 C7 117.5(8) . . ?
C12 C6 C5 121.0(8) . . ?
C7 C6 C5 121.5(8) . . ?
C29 C30 C31 119.4(8) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C4 C5 C13 118.1(8) . . ?
C4 C5 C6 120.5(8) . . ?
C13 C5 C6 121.4(8) . . ?
C34 C26 C27 113.5(10) . . ?
C34 C26 C25 123.7(9) . . ?
C27 C26 C25 122.7(9) . . ?
C28 C27 C26 113.0(9) . . ?
C28 C27 H27 123.5 . . ?
C26 C27 H27 123.5 . . ?
F6 C24 F5 106.5(8) . . ?
F6 C24 C25 113.4(9) . . ?
F5 C24 C25 110.8(9) . . ?
F6 C24 C23 111.8(9) . . ?
F5 C24 C23 109.0(9) . . ?
C25 C24 C23 105.3(9) . . ?
N1 C15 C16 121.6(10) . . ?
N1 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N1 C41 C40 122.3(10) . . ?
N1 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C26 C34 C35 129.5(11) . . ?
C26 C34 S2 109.7(8) . . ?
C35 C34 S2 120.8(10) . . ?
C21 C25 C26 127.9(10) . . ?
C21 C25 C24 111.1(9) . . ?
C26 C25 C24 120.9(8) . . ?
C20 C37 C38 136.7(12) . . ?
C20 C37 C38A 117.1(13) . . ?
C20 C37 S1 111.8(7) . . ?
C38 C37 S1 110.0(10) . . ?
C38A C37 S1 126.9(11) . . ?
C2 C3 C4 119.9(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C17 C40 C41 121.0(10) . . ?
C17 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
O4 C10 O3 124.3(9) . . ?
O4 C10 C9 120.8(8) . . ?
O3 C10 C9 114.9(8) . . ?
F4 C23 F3 108.4(12) . . ?
F4 C23 C24 110.4(11) . . ?
F3 C23 C24 113.9(10) . . ?
F4 C23 C22 108.4(10) . . ?
F3 C23 C22 111.7(10) . . ?
C24 C23 C22 103.9(10) . . ?
C32 C33 C29 118.8(9) . . ?
C32 C33 H33 120.6 . . ?
C29 C33 H33 120.6 . . ?
C25 C21 C22 110.9(10) . . ?
C25 C21 C20 128.0(10) . . ?
C22 C21 C20 120.9(9) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 C39 109.8(3) . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C36 C35 C34 115.1(11) . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C1A N1A C2A 139(3) . . ?
C1A N1A C3A 118(3) . . ?
C2A N1A C3A 101(3) . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A C1A O1A 140(3) . . ?
N1A C1A H1A 109.9 . . ?
O1A C1A H1A 109.9 . . ?
N1A C3A H3A1 109.5 . . ?
N1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C39A C38A C37 95.4(18) . . ?
C39A C38A H38C 112.7 . . ?
C37 C38A H38C 112.7 . . ?
C39A C38A H38D 112.7 . . ?
C37 C38A H38D 112.7 . . ?
H38C C38A H38D 110.1 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -10.6(15) . . . . ?
Zn1 O1 C1 C2 167.8(6) . . . . ?
C12 C11 C9 C8 -1.3(13) . . . . ?
C12 C11 C9 C10 173.4(8) . . . . ?
O2 C1 C2 C14 171.0(11) . . . . ?
O1 C1 C2 C14 -7.5(14) . . . . ?
O2 C1 C2 C3 -10.5(16) . . . . ?
O1 C1 C2 C3 171.0(9) . . . . ?
C32 N2 C31 C30 1.1(14) . . . . ?
Zn1 N2 C31 C30 174.1(7) 2_754 . . . ?
C11 C9 C8 C7 1.3(14) . . . . ?
C10 C9 C8 C7 -173.3(9) . . . . ?
C6 C7 C8 C9 0.8(15) . . . . ?
C9 C11 C12 C6 -0.8(13) . . . . ?
C31 N2 C32 C33 2.8(14) . . . . ?
Zn1 N2 C32 C33 -170.3(8) 2_754 . . . ?
C5 C13 C14 C2 -1.8(16) . . . . ?
C3 C2 C14 C13 1.5(16) . . . . ?
C1 C2 C14 C13 180.0(9) . . . . ?
C20 C19 C18 C17 -177.6(9) . . . . ?
C20 C19 C18 S1 1.5(10) . . . . ?
C37 S1 C18 C19 -0.8(8) . . . . ?
C37 S1 C18 C17 178.4(8) . . . . ?
C30 C29 C28 C27 15.0(15) . . . . ?
C33 C29 C28 C27 -169.2(9) . . . . ?
C30 C29 C28 S2 -160.7(7) . . . . ?
C33 C29 C28 S2 15.1(13) . . . . ?
C34 S2 C28 C27 -2.3(9) . . . . ?
C34 S2 C28 C29 174.1(9) . . . . ?
C15 C16 C17 C40 -0.7(17) . . . . ?
C15 C16 C17 C18 177.8(10) . . . . ?
C19 C18 C17 C16 2.2(16) . . . . ?
S1 C18 C17 C16 -176.8(9) . . . . ?
C19 C18 C17 C40 -179.4(10) . . . . ?
S1 C18 C17 C40 1.6(13) . . . . ?
C18 C19 C20 C37 -1.6(12) . . . . ?
C18 C19 C20 C21 179.0(9) . . . . ?
C11 C12 C6 C7 2.7(13) . . . . ?
C11 C12 C6 C5 -176.9(8) . . . . ?
C8 C7 C6 C12 -2.7(14) . . . . ?
C8 C7 C6 C5 176.9(9) . . . . ?
C33 C29 C30 C31 4.1(13) . . . . ?
C28 C29 C30 C31 180.0(8) . . . . ?
N2 C31 C30 C29 -4.6(14) . . . . ?
C3 C4 C5 C13 3.0(15) . . . . ?
C3 C4 C5 C6 -177.2(9) . . . . ?
C14 C13 C5 C4 -0.4(15) . . . . ?
C14 C13 C5 C6 179.8(9) . . . . ?
C12 C6 C5 C4 153.8(9) . . . . ?
C7 C6 C5 C4 -25.9(14) . . . . ?
C12 C6 C5 C13 -26.4(13) . . . . ?
C7 C6 C5 C13 154.0(10) . . . . ?
C29 C28 C27 C26 -174.1(9) . . . . ?
S2 C28 C27 C26 2.0(11) . . . . ?
C34 C26 C27 C28 -0.5(13) . . . . ?
C25 C26 C27 C28 175.8(9) . . . . ?
C41 N1 C15 C16 1.4(17) . . . . ?
Zn1 N1 C15 C16 -177.6(9) . . . . ?
C17 C16 C15 N1 -0.2(19) . . . . ?
C15 N1 C41 C40 -1.7(15) . . . . ?
Zn1 N1 C41 C40 177.3(7) . . . . ?
C27 C26 C34 C35 179.3(13) . . . . ?
C25 C26 C34 C35 3(2) . . . . ?
C27 C26 C34 S2 -1.2(13) . . . . ?
C25 C26 C34 S2 -177.5(8) . . . . ?
C28 S2 C34 C26 2.0(10) . . . . ?
C28 S2 C34 C35 -178.5(12) . . . . ?
C34 C26 C25 C21 57.2(16) . . . . ?
C27 C26 C25 C21 -118.7(11) . . . . ?
C34 C26 C25 C24 -126.7(12) . . . . ?
C27 C26 C25 C24 57.4(14) . . . . ?
F6 C24 C25 C21 -134.4(9) . . . . ?
F5 C24 C25 C21 105.9(9) . . . . ?
C23 C24 C25 C21 -11.8(11) . . . . ?
F6 C24 C25 C26 49.0(13) . . . . ?
F5 C24 C25 C26 -70.7(11) . . . . ?
C23 C24 C25 C26 171.5(9) . . . . ?
C19 C20 C37 C38 165.1(12) . . . . ?
C21 C20 C37 C38 -16(2) . . . . ?
C19 C20 C37 C38A -157.8(12) . . . . ?
C21 C20 C37 C38A 21.6(18) . . . . ?
C19 C20 C37 S1 0.9(12) . . . . ?
C21 C20 C37 S1 -179.7(8) . . . . ?
C18 S1 C37 C20 -0.1(9) . . . . ?
C18 S1 C37 C38 -168.6(9) . . . . ?
C18 S1 C37 C38A 156.0(15) . . . . ?
C14 C2 C3 C4 1.1(16) . . . . ?
C1 C2 C3 C4 -177.5(9) . . . . ?
C5 C4 C3 C2 -3.4(16) . . . . ?
C16 C17 C40 C41 0.4(15) . . . . ?
C18 C17 C40 C41 -178.1(9) . . . . ?
N1 C41 C40 C17 0.9(16) . . . . ?
Zn1 O3 C10 O4 10.7(12) 4 . . . ?
Zn1 O3 C10 C9 -167.1(6) 4 . . . ?
C8 C9 C10 O4 0.5(14) . . . . ?
C11 C9 C10 O4 -174.0(9) . . . . ?
C8 C9 C10 O3 178.4(9) . . . . ?
C11 C9 C10 O3 3.9(12) . . . . ?
F6 C24 C23 F4 23.8(15) . . . . ?
F5 C24 C23 F4 141.3(11) . . . . ?
C25 C24 C23 F4 -99.7(12) . . . . ?
F6 C24 C23 F3 -98.4(11) . . . . ?
F5 C24 C23 F3 19.1(13) . . . . ?
C25 C24 C23 F3 138.1(10) . . . . ?
F6 C24 C23 C22 139.9(9) . . . . ?
F5 C24 C23 C22 -102.6(11) . . . . ?
C25 C24 C23 C22 16.3(11) . . . . ?
F2 C22 C23 F4 -22.9(15) . . . . ?
F1 C22 C23 F4 -138.5(11) . . . . ?
C21 C22 C23 F4 101.9(12) . . . . ?
F2 C22 C23 F3 96.4(11) . . . . ?
F1 C22 C23 F3 -19.2(12) . . . . ?
C21 C22 C23 F3 -138.8(9) . . . . ?
F2 C22 C23 C24 -140.4(9) . . . . ?
F1 C22 C23 C24 104.0(10) . . . . ?
C21 C22 C23 C24 -15.6(12) . . . . ?
N2 C32 C33 C29 -3.1(15) . . . . ?
C30 C29 C33 C32 -0.5(14) . . . . ?
C28 C29 C33 C32 -176.4(9) . . . . ?
C26 C25 C21 C22 178.1(9) . . . . ?
C24 C25 C21 C22 1.7(12) . . . . ?
C26 C25 C21 C20 3.5(17) . . . . ?
C24 C25 C21 C20 -172.9(9) . . . . ?
F2 C22 C21 C25 132.6(9) . . . . ?
F1 C22 C21 C25 -110.4(10) . . . . ?
C23 C22 C21 C25 9.1(12) . . . . ?
F2 C22 C21 C20 -52.4(12) . . . . ?
F1 C22 C21 C20 64.6(12) . . . . ?
C23 C22 C21 C20 -175.9(9) . . . . ?
C37 C20 C21 C25 51.2(16) . . . . ?
C19 C20 C21 C25 -129.4(11) . . . . ?
C37 C20 C21 C22 -122.8(11) . . . . ?
C19 C20 C21 C22 56.5(13) . . . . ?
C20 C37 C38 C39 67(2) . . . . ?
S1 C37 C38 C39 -128.6(14) . . . . ?
C26 C34 C35 C36 150.3(15) . . . . ?
S2 C34 C35 C36 -29(2) . . . . ?
C2A N1A C1A O1A 173(4) . . . . ?
C3A N1A C1A O1A 15(6) . . . . ?
C20 C37 C38A C39A -140.6(14) . . . . ?
S1 C37 C38A C39A 64.4(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 F1 0.95 2.60 3.448(12) 149.4 3_455
C31 H31 O3 0.95 2.58 3.145(11) 118.6 3_755
C32 H32 O2 0.95 2.44 3.194(11) 136.4 2_754
C33 H33 O1 0.95 2.61 3.297(12) 129.8 2_654
C38 H38B O1A 0.99 2.51 3.46(3) 160.9 1_655

_refine_diff_density_max         1.023
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.166

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF3
_database_code_depnum_ccdc_archive 'CCDC 1566326'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            DMOF3
_chemical_melting_point          ?
_chemical_formula_moiety         
'C55 H36 F6 N2 O10 S2 Zn2, 2(C3 H7 N O), 0.497(C2 H4 N O)'
_chemical_formula_sum            'C62.49 H53.49 F6 N4.49 O12.49 S2 Zn2'
_chemical_formula_weight         1376.24

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3546(9)
_cell_length_b                   14.1369(9)
_cell_length_c                   19.6327(13)
_cell_angle_alpha                84.267(2)
_cell_angle_beta                 77.664(2)
_cell_angle_gamma                66.013(2)
_cell_volume                     3307.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9397
_cell_measurement_theta_min      2.455
_cell_measurement_theta_max      26.53

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.196
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67997
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.577
_diffrn_reflns_theta_max         27.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12862
_reflns_number_gt                11641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The authors acknowledge the presence of A and B alerts arising
from solvent accessible voids as indicted by the modelled solvent 
and TGA. 
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²+4.5145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12862
_refine_ls_number_parameters     870
_refine_ls_number_restraints     650
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35198(3) 0.04418(2) 0.41050(2) 0.02580(10) Uani 1 1 d . U . . .
Zn2 Zn 0.50485(2) -0.01941(2) 0.25434(2) 0.02134(10) Uani 1 1 d . U . . .
S2 S 1.08183(6) 0.14060(5) -0.21821(4) 0.02707(16) Uani 1 1 d . U . . .
S1 S 0.66381(6) 0.10444(6) -0.11935(3) 0.02882(16) Uani 1 1 d . U . . .
O10 O 1.34079(15) -0.94232(14) 0.25271(10) 0.0270(4) Uani 1 1 d . U . . .
O7 O 0.66485(15) -0.14374(14) 0.24708(10) 0.0243(4) Uani 1 1 d . U . . .
F2 F 0.52244(16) 0.48211(16) -0.19316(13) 0.0530(6) Uani 1 1 d D U . . .
O2 O 0.44840(18) 0.12015(15) 0.41209(10) 0.0315(4) Uani 1 1 d . U . . .
C47 C 1.2407(2) 0.1041(2) -0.37184(14) 0.0260(6) Uani 1 1 d . U . . .
H47 H 1.275110 0.097849 -0.333032 0.031 Uiso 1 1 calc R U . . .
O6 O 0.52281(15) -0.16582(14) 0.22296(10) 0.0238(4) Uani 1 1 d . U . . .
O1 O 0.53421(16) 0.08591(14) 0.30051(10) 0.0265(4) Uani 1 1 d . U . . .
N1 N 0.54639(19) 0.04096(18) 0.15443(12) 0.0259(5) Uani 1 1 d . U . . .
F1 F 0.54209(17) 0.50639(16) -0.08990(10) 0.0508(5) Uani 1 1 d D U . A 1
O3 O 0.69669(19) 0.42356(15) 0.36618(12) 0.0367(5) Uani 1 1 d . U . . .
O5 O 0.31857(18) 0.88233(16) 0.40973(12) 0.0346(5) Uani 1 1 d . U . . .
O4 O 0.47119(17) 0.91225(15) 0.37643(11) 0.0317(5) Uani 1 1 d . U . . .
F5 F 0.7567(2) 0.49240(17) -0.29828(10) 0.0606(6) Uani 1 1 d D U . B 1
F4 F 0.66929(18) 0.60093(16) -0.13601(11) 0.0499(5) Uani 1 1 d D U . C 1
F3 F 0.58887(17) 0.63215(15) -0.22555(13) 0.0549(6) Uani 1 1 d D U . D 1
C16 C 0.6985(2) -0.31146(19) 0.21045(13) 0.0212(5) Uani 1 1 d . U . . .
O9 O 1.24377(18) -0.86825(16) 0.35458(10) 0.0347(5) Uani 1 1 d . U . . .
N2 N 1.2611(2) 0.07540(18) -0.49279(12) 0.0258(5) Uani 1 1 d . U . . .
F6 F 0.84509(16) 0.51989(16) -0.22740(14) 0.0583(6) Uani 1 1 d D U . E 1
C40 C 0.8962(2) 0.2950(2) -0.22036(14) 0.0240(5) Uani 1 1 d . U . . .
C34 C 0.6767(2) 0.2807(2) -0.13066(14) 0.0252(6) Uani 1 1 d . U . . .
C46 C 1.3047(2) 0.0712(2) -0.43686(14) 0.0277(6) Uani 1 1 d . U . . .
H46 H 1.383676 0.044199 -0.442035 0.033 Uiso 1 1 calc R U . . .
C39 C 0.7865(2) 0.3789(2) -0.20046(14) 0.0253(6) Uani 1 1 d . U . . .
C6 C 0.6244(3) 0.5263(2) 0.37319(15) 0.0290(6) Uani 1 1 d . U . . .
C33 C 0.6429(2) 0.2647(2) -0.05800(14) 0.0260(6) Uani 1 1 d . U . . .
H33 H 0.628091 0.313433 -0.023348 0.031 Uiso 1 1 calc R U . . .
O8 O 0.9023(2) -0.61632(16) 0.15763(14) 0.0430(6) Uani 1 1 d . U . . .
C15 C 0.6247(2) -0.20137(19) 0.22811(13) 0.0202(5) Uani 1 1 d . U . . .
C27 C 0.7234(2) -0.4798(2) 0.17735(16) 0.0291(6) Uani 1 1 d . U . . .
H27 H 0.693567 -0.525641 0.166075 0.035 Uiso 1 1 calc R U . . .
C52 C 0.7208(3) 0.1880(3) -0.24879(14) 0.0324(6) Uani 1 1 d . U . . .
H52A H 0.731497 0.250317 -0.270616 0.039 Uiso 1 1 calc R U . . .
H52B H 0.657891 0.183622 -0.265385 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6550(2) -0.3779(2) 0.19264(15) 0.0254(6) Uani 1 1 d . U . . .
H28 H 0.577830 -0.352952 0.191030 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6342(2) 0.1716(2) -0.04371(14) 0.0262(6) Uani 1 1 d . U . . .
C31 C 0.6048(2) 0.1263(2) 0.02410(14) 0.0253(5) Uani 1 1 d . U . . .
C43 C 1.1249(2) 0.1467(2) -0.36405(14) 0.0256(6) Uani 1 1 d . U . . .
C11 C 0.4444(3) 0.6672(2) 0.38023(15) 0.0300(6) Uani 1 1 d . U . . .
H11 H 0.366244 0.691804 0.382191 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0852(3) -0.7433(2) 0.15139(17) 0.0339(7) Uani 1 1 d . U . . .
H26 H 1.091596 -0.744823 0.102341 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6939(2) 0.3740(2) -0.16048(14) 0.0262(6) Uani 1 1 d . U . . .
C19 C 0.8360(2) -0.5148(2) 0.17861(16) 0.0306(6) Uani 1 1 d . U . . .
C5 C 0.6506(3) 0.3513(2) 0.36508(16) 0.0319(6) Uani 1 1 d . U . . .
C42 C 1.0508(2) 0.1903(2) -0.29847(14) 0.0248(5) Uani 1 1 d . U . . .
C1 C 0.5120(2) 0.13133(19) 0.35700(14) 0.0246(6) Uani 1 1 d . U . . .
C53 C 0.6906(2) 0.2004(2) -0.17061(14) 0.0270(6) Uani 1 1 d . U . . .
C25 C 1.1720(2) -0.8092(2) 0.18355(16) 0.0304(6) Uani 1 1 d . U . . .
H25 H 1.238153 -0.856207 0.156192 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5643(2) 0.2059(2) 0.36011(14) 0.0261(6) Uani 1 1 d . U . . .
C13 C 0.5931(3) 0.3247(2) 0.42543(17) 0.0388(7) Uani 1 1 d . U . . .
H13 H 0.583440 0.355909 0.468326 0.047 Uiso 1 1 calc R U . . .
C41 C 0.9499(2) 0.2730(2) -0.29128(14) 0.0276(6) Uani 1 1 d . U . . .
H41 H 0.918903 0.311713 -0.329577 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8116(2) -0.3487(2) 0.21262(15) 0.0267(6) Uani 1 1 d . U . . .
H17 H 0.841514 -0.303833 0.225224 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5250(3) 0.1413(2) 0.14556(15) 0.0353(7) Uani 1 1 d . U . . .
H29 H 0.488235 0.184755 0.184881 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4923(2) 0.7365(2) 0.38427(14) 0.0269(6) Uani 1 1 d . U . . .
C30 C 0.5528(3) 0.1860(2) 0.08286(16) 0.0348(7) Uani 1 1 d . U . . .
H30 H 0.536293 0.258107 0.080054 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5494(3) 0.2518(2) 0.42290(16) 0.0354(7) Uani 1 1 d . U . . .
H14 H 0.509154 0.233175 0.464200 0.043 Uiso 1 1 calc R U . . .
C48 C 0.9583(2) 0.2275(2) -0.17367(14) 0.0252(6) Uani 1 1 d . U . . .
C20 C 0.9888(2) -0.6752(2) 0.19203(18) 0.0321(6) Uani 1 1 d . U . . .
C4 C 0.6671(3) 0.3061(2) 0.30239(16) 0.0355(7) Uani 1 1 d . U . . .
H4 H 0.707286 0.325187 0.261241 0.043 Uiso 1 1 calc R U . . .
C49 C 0.9331(3) 0.2298(3) -0.09568(15) 0.0354(7) Uani 1 1 d . U . . .
H49A H 0.912571 0.170905 -0.077608 0.042 Uiso 1 1 calc R U . . .
H49B H 0.867753 0.294413 -0.080494 0.042 Uiso 1 1 calc R U . . .
C23 C 1.1633(2) -0.8073(2) 0.25493(15) 0.0255(6) Uani 1 1 d . U . . .
C3 C 0.6244(3) 0.2326(2) 0.30020(16) 0.0332(6) Uani 1 1 d . U . . .
H3 H 0.636267 0.200223 0.257398 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8807(2) -0.4507(2) 0.19652(17) 0.0314(6) Uani 1 1 d . U . . .
H18 H 0.958009 -0.476138 0.197813 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6059(3) 0.6998(2) 0.38365(15) 0.0291(6) Uani 1 1 d . U . . .
H8 H 0.638837 0.747212 0.386289 0.035 Uiso 1 1 calc R U . . .
C22 C 1.0656(2) -0.7378(2) 0.29505(17) 0.0338(7) Uani 1 1 d . U . . .
H22 H 1.059204 -0.735546 0.344048 0.041 Uiso 1 1 calc R U . . .
C24 C 1.2567(2) -0.8780(2) 0.28986(14) 0.0252(6) Uani 1 1 d . U . . .
C7 C 0.6719(3) 0.5948(2) 0.37925(15) 0.0300(6) Uani 1 1 d . U . . .
H7 H 0.749121 0.570089 0.380390 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4212(2) 0.8495(2) 0.39038(14) 0.0271(6) Uani 1 1 d . U . . .
C36 C 0.59972(18) 0.4786(2) -0.15606(11) 0.0331(6) Uani 1 1 d D U . . .
C21 C 0.9783(2) -0.6723(2) 0.26351(18) 0.0363(7) Uani 1 1 d . U . . .
H21 H 0.911656 -0.625728 0.290754 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7639(2) 0.4859(2) -0.22940(12) 0.0345(7) Uani 1 1 d D U . . .
C12 C 0.5103(3) 0.5616(2) 0.37330(16) 0.0331(6) Uani 1 1 d . U . . .
H12 H 0.478066 0.514304 0.368724 0.040 Uiso 1 1 calc R U . . .
C51 C 0.8267(3) 0.0921(3) -0.27275(16) 0.0376(7) Uani 1 1 d . U . . .
H51A H 0.890727 0.098663 -0.260120 0.056 Uiso 1 1 calc R U . . .
H51B H 0.839166 0.086072 -0.323444 0.056 Uiso 1 1 calc R U . . .
H51C H 0.818001 0.030250 -0.250011 0.056 Uiso 1 1 calc R U . . .
C37 C 0.6529(2) 0.55371(18) -0.18754(14) 0.0374(7) Uani 1 1 d D U . . .
C55 C 0.5967(4) -0.0176(3) 0.09810(18) 0.0505(10) Uani 1 1 d . U . . .
H55 H 0.612452 -0.089528 0.102879 0.061 Uiso 1 1 calc R U . . .
C45 C 1.1498(3) 0.1121(3) -0.48443(17) 0.0433(8) Uani 1 1 d . U . . .
H45 H 1.117700 0.113210 -0.523403 0.052 Uiso 1 1 calc R U . . .
C44 C 1.0805(3) 0.1482(3) -0.42219(17) 0.0464(9) Uani 1 1 d . U . . .
H44 H 1.001843 0.174302 -0.418683 0.056 Uiso 1 1 calc R U . . .
C54 C 0.6270(4) 0.0207(3) 0.03315(17) 0.0526(10) Uani 1 1 d . U . . .
H54 H 0.662925 -0.024475 -0.005352 0.063 Uiso 1 1 calc R U . . .
C50 C 1.0300(3) 0.2241(4) -0.0635(2) 0.0607(12) Uani 1 1 d . U . . .
H50A H 1.094622 0.159408 -0.077208 0.091 Uiso 1 1 calc R U . . .
H50B H 1.007807 0.225993 -0.012621 0.091 Uiso 1 1 calc R U . . .
H50C H 1.049830 0.283055 -0.080178 0.091 Uiso 1 1 calc R U . . .
N1A N 0.7415(5) 0.5801(4) 0.0060(7) 0.0497(6) Uani 0.611(14) 1 d D U P F 1
O1A O 0.7211(5) 0.4283(4) 0.0148(4) 0.0497(6) Uani 0.611(14) 1 d D U P F 1
C2A C 0.6992(8) 0.6918(4) 0.0085(5) 0.0497(6) Uani 0.611(14) 1 d D U P F 1
H2A1 H 0.761721 0.713695 -0.002812 0.075 Uiso 0.611(14) 1 calc R U P F 1
H2A2 H 0.649946 0.722440 -0.025368 0.075 Uiso 0.611(14) 1 calc R U P F 1
H2A3 H 0.657154 0.714869 0.055447 0.075 Uiso 0.611(14) 1 calc R U P F 1
C1A C 0.6901(5) 0.5155(5) 0.0172(5) 0.0497(6) Uani 0.611(14) 1 d D U P F 1
H1A H 0.611230 0.549329 0.029917 0.060 Uiso 0.611(14) 1 calc R U P F 1
C3A C 0.8622(5) 0.5351(6) -0.0071(5) 0.0497(6) Uani 0.611(14) 1 d D U P F 1
H3A1 H 0.889957 0.590480 -0.014505 0.075 Uiso 0.611(14) 1 calc R U P F 1
H3A2 H 0.888156 0.492259 0.033121 0.075 Uiso 0.611(14) 1 calc R U P F 1
H3A3 H 0.890371 0.492161 -0.048695 0.075 Uiso 0.611(14) 1 calc R U P F 1
N1C N 0.9372(4) 0.0902(5) 0.1308(3) 0.0516(18) Uani 0.497(6) 1 d D U P G 1
C1C C 1.0442(4) 0.0411(5) 0.1048(3) 0.058(2) Uani 0.497(6) 1 d D U P G 1
H1C H 1.095230 0.025221 0.135538 0.070 Uiso 0.497(6) 1 calc R U P G 1
C3C C 0.9076(7) 0.1197(6) 0.2031(3) 0.055(2) Uani 0.497(6) 1 d D U P G 1
H3C1 H 0.826313 0.155351 0.216220 0.083 Uiso 0.497(6) 1 calc R U P G 1
H3C2 H 0.933610 0.057632 0.232461 0.083 Uiso 0.497(6) 1 calc R U P G 1
H3C3 H 0.942795 0.166109 0.209509 0.083 Uiso 0.497(6) 1 calc R U P G 1
O1C O 1.0831(7) 0.0143(7) 0.0437(4) 0.116(4) Uani 0.497(6) 1 d D U P G 1
C2C C 0.8421(8) 0.1245(14) 0.0970(7) 0.118(5) Uani 0.503(6) 1 d D U P G 1
H2C1 H 0.773613 0.158762 0.130980 0.177 Uiso 0.503(6) 1 calc R U P G 1
H2C2 H 0.849506 0.173414 0.059136 0.177 Uiso 0.503(6) 1 calc R U P G 1
H2C3 H 0.838636 0.064757 0.077817 0.177 Uiso 0.503(6) 1 calc R U P G 1
C3D C 0.243(2) 0.3478(12) 0.4493(15) 0.151(14) Uani 0.446(7) 1 d D U P H 1
H3D1 H 0.219621 0.293602 0.439738 0.226 Uiso 0.446(7) 1 calc R U P H 1
H3D2 H 0.314012 0.339225 0.418657 0.226 Uiso 0.446(7) 1 calc R U P H 1
H3D3 H 0.251147 0.342303 0.498052 0.226 Uiso 0.446(7) 1 calc R U P H 1
N1D N 0.1588(7) 0.4483(5) 0.4366(4) 0.061(2) Uani 0.446(7) 1 d D U P H 1
C1D C 0.1978(8) 0.5148(5) 0.4508(6) 0.076(4) Uani 0.446(7) 1 d D U P H 1
H1D H 0.263973 0.488133 0.469713 0.091 Uiso 0.446(7) 1 calc R U P H 1
O1D O 0.1537(11) 0.6092(5) 0.4412(5) 0.122(4) Uani 0.446(7) 1 d D U P H 1
C2D C 0.0556(8) 0.4795(11) 0.4115(5) 0.093(4) Uani 0.446(7) 1 d D U P H 1
H2D1 H 0.042805 0.417995 0.404363 0.139 Uiso 0.446(7) 1 calc R U P H 1
H2D2 H -0.006408 0.524128 0.445878 0.139 Uiso 0.446(7) 1 calc R U P H 1
H2D3 H 0.060318 0.517652 0.367221 0.139 Uiso 0.446(7) 1 calc R U P H 1
C2B C 0.6839(10) 0.6944(7) 0.0204(8) 0.0497(6) Uani 0.389(14) 1 d D U P F 2
H2B1 H 0.734875 0.730051 0.012695 0.075 Uiso 0.389(14) 1 calc R U P F 2
H2B2 H 0.626550 0.727583 -0.008247 0.075 Uiso 0.389(14) 1 calc R U P F 2
H2B3 H 0.648184 0.698367 0.069692 0.075 Uiso 0.389(14) 1 calc R U P F 2
C1B C 0.6811(6) 0.5347(6) 0.0103(7) 0.0497(6) Uani 0.389(14) 1 d D U P F 2
H1B H 0.604316 0.570100 0.029865 0.060 Uiso 0.389(14) 1 calc R U P F 2
N1B N 0.7460(7) 0.5869(7) 0.0010(10) 0.0497(6) Uani 0.389(14) 1 d D U P F 2
C3B C 0.8615(8) 0.5333(8) -0.0322(8) 0.0497(6) Uani 0.389(14) 1 d D U P F 2
H3B1 H 0.900547 0.579770 -0.036052 0.075 Uiso 0.389(14) 1 calc R U P F 2
H3B2 H 0.897290 0.472151 -0.004126 0.075 Uiso 0.389(14) 1 calc R U P F 2
H3B3 H 0.864893 0.511741 -0.078819 0.075 Uiso 0.389(14) 1 calc R U P F 2
N1E N 0.1618(6) 0.4313(5) 0.4974(4) 0.074(2) Uani 0.554(7) 1 d D U P H 2
O1E O 0.0553(8) 0.5435(10) 0.5839(6) 0.191(6) Uani 0.554(7) 1 d D U P H 2
C1E C 0.0863(8) 0.4594(8) 0.5555(5) 0.155(6) Uani 0.554(7) 1 d D U P H 2
H1E H 0.054011 0.412278 0.576561 0.186 Uiso 0.554(7) 1 calc R U P H 2
C2E C 0.2050(18) 0.5107(13) 0.4770(11) 0.175(9) Uani 0.554(7) 1 d D U P H 2
H2E1 H 0.261119 0.490393 0.433918 0.263 Uiso 0.554(7) 1 calc R U P H 2
H2E2 H 0.143899 0.576286 0.469042 0.263 Uiso 0.554(7) 1 calc R U P H 2
H2E3 H 0.239435 0.519207 0.514030 0.263 Uiso 0.554(7) 1 calc R U P H 2
C3E C 0.2085(13) 0.3471(7) 0.4486(6) 0.087(4) Uani 0.554(7) 1 d D U P H 2
H3E1 H 0.264794 0.358512 0.411586 0.130 Uiso 0.554(7) 1 calc R U P H 2
H3E2 H 0.243438 0.281663 0.473059 0.130 Uiso 0.554(7) 1 calc R U P H 2
H3E3 H 0.149058 0.344241 0.428149 0.130 Uiso 0.554(7) 1 calc R U P H 2
O1B O 0.7146(8) 0.4427(6) -0.0050(6) 0.0497(6) Uani 0.389(14) 1 d D U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O9 1.944(2) 1_465 ?
Zn1 O4 1.960(2) 1_545 ?
Zn1 O2 1.990(2) . ?
Zn1 N2 2.005(2) 1_456 ?
Zn1 C10 2.565(3) 1_545 ?
Zn2 O10 2.0176(19) 1_465 ?
Zn2 O1 2.0219(19) . ?
Zn2 N1 2.114(2) . ?
Zn2 O6 2.1234(19) . ?
Zn2 O7 2.1312(18) . ?
Zn2 C15 2.451(2) . ?
S2 C48 1.716(3) . ?
S2 C42 1.723(3) . ?
S1 C53 1.718(3) . ?
S1 C32 1.729(3) . ?
O10 C24 1.253(3) . ?
O7 C15 1.261(3) . ?
F2 C36 1.3676(18) . ?
O2 C1 1.265(3) . ?
C47 C46 1.381(4) . ?
C47 C43 1.392(4) . ?
C47 H47 0.9500 . ?
O6 C15 1.268(3) . ?
O1 C1 1.256(3) . ?
N1 C29 1.329(4) . ?
N1 C55 1.331(4) . ?
F1 C36 1.3650(18) . ?
O3 C6 1.380(3) . ?
O3 C5 1.393(4) . ?
O5 C10 1.238(4) . ?
O4 C10 1.290(4) . ?
F5 C38 1.3674(18) . ?
F4 C37 1.3659(18) . ?
F3 C37 1.3615(18) . ?
C16 C17 1.392(4) . ?
C16 C28 1.393(4) . ?
C16 C15 1.493(3) . ?
O9 C24 1.259(4) . ?
N2 C46 1.334(4) . ?
N2 C45 1.338(4) . ?
F6 C38 1.3622(18) . ?
C40 C48 1.394(4) . ?
C40 C41 1.424(4) . ?
C40 C39 1.464(4) . ?
C34 C53 1.373(4) . ?
C34 C33 1.426(4) . ?
C34 C35 1.472(4) . ?
C46 H46 0.9500 . ?
C39 C35 1.339(4) . ?
C39 C38 1.493(4) . ?
C6 C7 1.381(4) . ?
C6 C12 1.397(4) . ?
C33 C32 1.364(4) . ?
C33 H33 0.9500 . ?
O8 C20 1.387(4) . ?
O8 C19 1.394(3) . ?
C27 C28 1.378(4) . ?
C27 C19 1.385(4) . ?
C27 H27 0.9500 . ?
C52 C53 1.510(4) . ?
C52 C51 1.531(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C28 H28 0.9500 . ?
C32 C31 1.466(4) . ?
C31 C30 1.379(4) . ?
C31 C54 1.398(4) . ?
C43 C44 1.389(4) . ?
C43 C42 1.461(4) . ?
C11 C9 1.387(4) . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C26 C20 1.388(4) . ?
C26 C25 1.388(4) . ?
C26 H26 0.9500 . ?
C35 C36 1.497(4) . ?
C19 C18 1.376(4) . ?
C5 C13 1.376(5) . ?
C5 C4 1.378(4) . ?
C42 C41 1.369(4) . ?
C1 C2 1.493(4) . ?
C25 C23 1.383(4) . ?
C25 H25 0.9500 . ?
C2 C3 1.388(4) . ?
C2 C14 1.390(4) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C41 H41 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C9 C8 1.387(4) . ?
C9 C10 1.491(4) . ?
C30 H30 0.9500 . ?
C14 H14 0.9500 . ?
C48 C49 1.497(4) . ?
C20 C21 1.383(5) . ?
C4 C3 1.380(4) . ?
C4 H4 0.9500 . ?
C49 C50 1.527(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C23 C22 1.401(4) . ?
C23 C24 1.497(4) . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C8 C7 1.384(4) . ?
C8 H8 0.9500 . ?
C22 C21 1.384(4) . ?
C22 H22 0.9500 . ?
C7 H7 0.9500 . ?
C36 C37 1.520(4) . ?
C21 H21 0.9500 . ?
C38 C37 1.508(4) . ?
C12 H12 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55 C54 1.380(5) . ?
C55 H55 0.9500 . ?
C45 C44 1.367(5) . ?
C45 H45 0.9500 . ?
C44 H44 0.9500 . ?
C54 H54 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N1A C1A 1.326(2) . ?
N1A C3A 1.446(2) . ?
N1A C2A 1.446(2) . ?
O1A C1A 1.133(2) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C1A H1A 0.9500 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
N1C C1C 1.318(2) . ?
N1C C2C 1.443(2) . ?
N1C C3C 1.445(2) . ?
C1C O1C 1.231(2) . ?
C1C H1C 0.9500 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C3D N1D 1.446(2) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
N1D C1D 1.321(2) . ?
N1D C2D 1.445(2) . ?
C1D O1D 1.234(2) . ?
C1D H1D 0.9500 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C2B N1B 1.449(2) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C1B O1B 1.237(2) . ?
C1B N1B 1.323(2) . ?
C1B H1B 0.9500 . ?
N1B C3B 1.449(2) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
N1E C1E 1.321(2) . ?
N1E C3E 1.446(2) . ?
N1E C2E 1.447(2) . ?
O1E C1E 1.237(2) . ?
C1E H1E 0.9500 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?

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
_geom_angle_publ_flag
O9 Zn1 O4 122.09(9) 1_465 1_545 ?
O9 Zn1 O2 104.58(10) 1_465 . ?
O4 Zn1 O2 97.46(9) 1_545 . ?
O9 Zn1 N2 101.38(9) 1_465 1_456 ?
O4 Zn1 N2 127.34(9) 1_545 1_456 ?
O2 Zn1 N2 98.77(9) . 1_456 ?
O9 Zn1 C10 114.53(9) 1_465 1_545 ?
O4 Zn1 C10 29.43(9) 1_545 1_545 ?
O2 Zn1 C10 125.57(9) . 1_545 ?
N2 Zn1 C10 108.41(9) 1_456 1_545 ?
O10 Zn2 O1 100.61(8) 1_465 . ?
O10 Zn2 N1 90.52(8) 1_465 . ?
O1 Zn2 N1 91.19(8) . . ?
O10 Zn2 O6 97.85(8) 1_465 . ?
O1 Zn2 O6 159.25(8) . . ?
N1 Zn2 O6 98.05(8) . . ?
O10 Zn2 O7 159.91(8) 1_465 . ?
O1 Zn2 O7 98.99(7) . . ?
N1 Zn2 O7 93.44(8) . . ?
O6 Zn2 O7 62.10(7) . . ?
O10 Zn2 C15 128.99(8) 1_465 . ?
O1 Zn2 C15 129.50(8) . . ?
N1 Zn2 C15 96.58(8) . . ?
O6 Zn2 C15 31.14(8) . . ?
O7 Zn2 C15 30.95(8) . . ?
C48 S2 C42 93.15(13) . . ?
C53 S1 C32 92.38(14) . . ?
C24 O10 Zn2 137.44(19) . 1_645 ?
C15 O7 Zn2 88.69(15) . . ?
C1 O2 Zn1 120.48(19) . . ?
C46 C47 C43 118.9(3) . . ?
C46 C47 H47 120.5 . . ?
C43 C47 H47 120.5 . . ?
C15 O6 Zn2 88.85(15) . . ?
C1 O1 Zn2 142.96(19) . . ?
C29 N1 C55 116.5(3) . . ?
C29 N1 Zn2 120.38(19) . . ?
C55 N1 Zn2 123.1(2) . . ?
C6 O3 C5 117.4(2) . . ?
C10 O4 Zn1 102.29(17) . 1_565 ?
C17 C16 C28 119.5(2) . . ?
C17 C16 C15 119.9(2) . . ?
C28 C16 C15 120.6(2) . . ?
C24 O9 Zn1 123.53(18) . 1_645 ?
C46 N2 C45 117.7(2) . . ?
C46 N2 Zn1 123.43(19) . 1_654 ?
C45 N2 Zn1 118.5(2) . 1_654 ?
C48 C40 C41 112.8(2) . . ?
C48 C40 C39 124.9(2) . . ?
C41 C40 C39 122.3(3) . . ?
C53 C34 C33 113.0(3) . . ?
C53 C34 C35 123.0(2) . . ?
C33 C34 C35 124.0(3) . . ?
N2 C46 C47 123.2(3) . . ?
N2 C46 H46 118.4 . . ?
C47 C46 H46 118.4 . . ?
C35 C39 C40 128.6(3) . . ?
C35 C39 C38 110.7(2) . . ?
C40 C39 C38 120.6(2) . . ?
O3 C6 C7 115.8(3) . . ?
O3 C6 C12 123.4(3) . . ?
C7 C6 C12 120.8(3) . . ?
C32 C33 C34 112.6(3) . . ?
C32 C33 H33 123.7 . . ?
C34 C33 H33 123.7 . . ?
C20 O8 C19 118.7(2) . . ?
O7 C15 O6 120.4(2) . . ?
O7 C15 C16 119.6(2) . . ?
O6 C15 C16 120.0(2) . . ?
O7 C15 Zn2 60.36(13) . . ?
O6 C15 Zn2 60.00(13) . . ?
C16 C15 Zn2 178.68(19) . . ?
C28 C27 C19 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
C19 C27 H27 120.4 . . ?
C53 C52 C51 113.4(3) . . ?
C53 C52 H52A 108.9 . . ?
C51 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C27 C28 C16 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C16 C28 H28 119.9 . . ?
C33 C32 C31 128.8(3) . . ?
C33 C32 S1 111.1(2) . . ?
C31 C32 S1 120.1(2) . . ?
C30 C31 C54 116.1(3) . . ?
C30 C31 C32 121.6(3) . . ?
C54 C31 C32 122.3(3) . . ?
C44 C43 C47 117.3(3) . . ?
C44 C43 C42 120.0(3) . . ?
C47 C43 C42 122.7(3) . . ?
C9 C11 C12 120.4(3) . . ?
C9 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C20 C26 C25 119.0(3) . . ?
C20 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C39 C35 C34 127.6(3) . . ?
C39 C35 C36 110.3(2) . . ?
C34 C35 C36 121.7(2) . . ?
C18 C19 C27 121.5(3) . . ?
C18 C19 O8 121.9(3) . . ?
C27 C19 O8 116.6(3) . . ?
C13 C5 C4 121.5(3) . . ?
C13 C5 O3 120.5(3) . . ?
C4 C5 O3 118.0(3) . . ?
C41 C42 C43 126.4(3) . . ?
C41 C42 S2 110.9(2) . . ?
C43 C42 S2 122.7(2) . . ?
O1 C1 O2 125.8(3) . . ?
O1 C1 C2 117.8(2) . . ?
O2 C1 C2 116.4(2) . . ?
C34 C53 C52 130.2(3) . . ?
C34 C53 S1 110.9(2) . . ?
C52 C53 S1 118.9(2) . . ?
C23 C25 C26 120.9(3) . . ?
C23 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C3 C2 C14 119.5(3) . . ?
C3 C2 C1 120.5(3) . . ?
C14 C2 C1 119.9(3) . . ?
C5 C13 C14 119.2(3) . . ?
C5 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C42 C41 C40 112.9(3) . . ?
C42 C41 H41 123.5 . . ?
C40 C41 H41 123.5 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N1 C29 C30 124.0(3) . . ?
N1 C29 H29 118.0 . . ?
C30 C29 H29 118.0 . . ?
C11 C9 C8 119.5(3) . . ?
C11 C9 C10 119.8(3) . . ?
C8 C9 C10 120.6(3) . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C13 C14 C2 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C2 C14 H14 119.9 . . ?
C40 C48 C49 128.4(3) . . ?
C40 C48 S2 110.12(19) . . ?
C49 C48 S2 121.2(2) . . ?
C21 C20 O8 122.5(3) . . ?
C21 C20 C26 121.1(3) . . ?
O8 C20 C26 116.3(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C48 C49 C50 113.9(3) . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C25 C23 C22 119.4(3) . . ?
C25 C23 C24 121.1(2) . . ?
C22 C23 C24 119.6(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
O10 C24 O9 125.3(3) . . ?
O10 C24 C23 117.7(2) . . ?
O9 C24 C23 116.9(2) . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
O5 C10 O4 120.9(3) . . ?
O5 C10 C9 121.8(3) . . ?
O4 C10 C9 117.3(3) . . ?
O5 C10 Zn1 73.17(16) . 1_565 ?
O4 C10 Zn1 48.29(13) . 1_565 ?
C9 C10 Zn1 162.6(2) . 1_565 ?
F1 C36 F2 105.6(2) . . ?
F1 C36 C35 114.0(2) . . ?
F2 C36 C35 111.0(2) . . ?
F1 C36 C37 110.8(2) . . ?
F2 C36 C37 110.1(2) . . ?
C35 C36 C37 105.4(2) . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
F6 C38 F5 104.6(2) . . ?
F6 C38 C39 114.1(2) . . ?
F5 C38 C39 111.7(2) . . ?
F6 C38 C37 111.7(2) . . ?
F5 C38 C37 109.4(2) . . ?
C39 C38 C37 105.4(2) . . ?
C11 C12 C6 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C6 C12 H12 120.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F3 C37 F4 105.4(2) . . ?
F3 C37 C38 113.6(2) . . ?
F4 C37 C38 109.9(2) . . ?
F3 C37 C36 113.8(2) . . ?
F4 C37 C36 110.2(2) . . ?
C38 C37 C36 104.05(19) . . ?
N1 C55 C54 123.4(3) . . ?
N1 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?
N2 C45 C44 122.8(3) . . ?
N2 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C55 C54 C31 119.9(3) . . ?
C55 C54 H54 120.1 . . ?
C31 C54 H54 120.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C1A N1A C3A 117.3(5) . . ?
C1A N1A C2A 131.7(6) . . ?
C3A N1A C2A 110.8(6) . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
O1A C1A N1A 133.1(3) . . ?
O1A C1A H1A 113.5 . . ?
N1A C1A H1A 113.5 . . ?
N1A C3A H3A1 109.5 . . ?
N1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1C N1C C2C 129.7(7) . . ?
C1C N1C C3C 117.1(5) . . ?
C2C N1C C3C 113.1(8) . . ?
O1C C1C N1C 124.9(3) . . ?
O1C C1C H1C 117.5 . . ?
N1C C1C H1C 117.5 . . ?
N1C C3C H3C1 109.5 . . ?
N1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
C1D N1D C2D 123.2(7) . . ?
C1D N1D C3D 104.5(14) . . ?
C2D N1D C3D 132.3(15) . . ?
O1D C1D N1D 124.3(3) . . ?
O1D C1D H1D 117.9 . . ?
N1D C1D H1D 117.9 . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
O1B C1B N1B 123.9(3) . . ?
O1B C1B H1B 118.0 . . ?
N1B C1B H1B 118.0 . . ?
C1B N1B C2B 112.2(6) . . ?
C1B N1B C3B 117.2(6) . . ?
C2B N1B C3B 130.3(3) . . ?
N1B C3B H3B1 109.5 . . ?
N1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C1E N1E C3E 138.0(10) . . ?
C1E N1E C2E 109.0(11) . . ?
C3E N1E C2E 112.9(12) . . ?
O1E C1E N1E 123.7(3) . . ?
O1E C1E H1E 118.1 . . ?
N1E C1E H1E 118.1 . . ?
N1E C2E H2E1 109.5 . . ?
N1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
N1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
N1E C3E H3E1 109.5 . . ?
N1E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
N1E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 N2 C46 C47 -1.0(4) . . . . ?
Zn1 N2 C46 C47 172.3(2) 1_654 . . . ?
C43 C47 C46 N2 -1.9(4) . . . . ?
C48 C40 C39 C35 -54.3(5) . . . . ?
C41 C40 C39 C35 124.4(3) . . . . ?
C48 C40 C39 C38 130.1(3) . . . . ?
C41 C40 C39 C38 -51.1(4) . . . . ?
C5 O3 C6 C7 175.4(3) . . . . ?
C5 O3 C6 C12 -5.5(4) . . . . ?
C53 C34 C33 C32 1.5(3) . . . . ?
C35 C34 C33 C32 -179.3(3) . . . . ?
Zn2 O7 C15 O6 -0.4(2) . . . . ?
Zn2 O7 C15 C16 178.5(2) . . . . ?
Zn2 O6 C15 O7 0.4(2) . . . . ?
Zn2 O6 C15 C16 -178.5(2) . . . . ?
C17 C16 C15 O7 -2.3(4) . . . . ?
C28 C16 C15 O7 176.9(2) . . . . ?
C17 C16 C15 O6 176.6(2) . . . . ?
C28 C16 C15 O6 -4.2(4) . . . . ?
C19 C27 C28 C16 -1.2(4) . . . . ?
C17 C16 C28 C27 0.1(4) . . . . ?
C15 C16 C28 C27 -179.1(3) . . . . ?
C34 C33 C32 C31 178.3(3) . . . . ?
C34 C33 C32 S1 -1.6(3) . . . . ?
C53 S1 C32 C33 1.0(2) . . . . ?
C53 S1 C32 C31 -178.9(2) . . . . ?
C33 C32 C31 C30 17.5(5) . . . . ?
S1 C32 C31 C30 -162.6(2) . . . . ?
C33 C32 C31 C54 -162.7(3) . . . . ?
S1 C32 C31 C54 17.2(4) . . . . ?
C46 C47 C43 C44 3.4(4) . . . . ?
C46 C47 C43 C42 -175.5(3) . . . . ?
C40 C39 C35 C34 -5.2(5) . . . . ?
C38 C39 C35 C34 170.7(3) . . . . ?
C40 C39 C35 C36 -178.0(3) . . . . ?
C38 C39 C35 C36 -2.1(3) . . . . ?
C53 C34 C35 C39 -57.5(4) . . . . ?
C33 C34 C35 C39 123.3(3) . . . . ?
C53 C34 C35 C36 114.6(3) . . . . ?
C33 C34 C35 C36 -64.6(4) . . . . ?
C28 C27 C19 C18 1.7(5) . . . . ?
C28 C27 C19 O8 -175.3(3) . . . . ?
C20 O8 C19 C18 40.2(5) . . . . ?
C20 O8 C19 C27 -142.8(3) . . . . ?
C6 O3 C5 C13 -74.2(4) . . . . ?
C6 O3 C5 C4 107.4(3) . . . . ?
C44 C43 C42 C41 -32.9(5) . . . . ?
C47 C43 C42 C41 145.9(3) . . . . ?
C44 C43 C42 S2 146.7(3) . . . . ?
C47 C43 C42 S2 -34.5(4) . . . . ?
C48 S2 C42 C41 1.6(2) . . . . ?
C48 S2 C42 C43 -178.0(2) . . . . ?
Zn2 O1 C1 O2 -1.6(5) . . . . ?
Zn2 O1 C1 C2 178.8(2) . . . . ?
Zn1 O2 C1 O1 -10.9(4) . . . . ?
Zn1 O2 C1 C2 168.69(17) . . . . ?
C33 C34 C53 C52 177.3(3) . . . . ?
C35 C34 C53 C52 -2.0(5) . . . . ?
C33 C34 C53 S1 -0.7(3) . . . . ?
C35 C34 C53 S1 -179.9(2) . . . . ?
C51 C52 C53 C34 122.0(3) . . . . ?
C51 C52 C53 S1 -60.2(3) . . . . ?
C32 S1 C53 C34 -0.2(2) . . . . ?
C32 S1 C53 C52 -178.4(2) . . . . ?
C20 C26 C25 C23 -0.2(5) . . . . ?
O1 C1 C2 C3 7.4(4) . . . . ?
O2 C1 C2 C3 -172.2(3) . . . . ?
O1 C1 C2 C14 -174.9(3) . . . . ?
O2 C1 C2 C14 5.4(4) . . . . ?
C4 C5 C13 C14 -0.9(5) . . . . ?
O3 C5 C13 C14 -179.2(3) . . . . ?
C43 C42 C41 C40 178.4(3) . . . . ?
S2 C42 C41 C40 -1.2(3) . . . . ?
C48 C40 C41 C42 0.1(4) . . . . ?
C39 C40 C41 C42 -178.8(3) . . . . ?
C28 C16 C17 C18 0.7(4) . . . . ?
C15 C16 C17 C18 179.8(3) . . . . ?
C55 N1 C29 C30 -0.9(5) . . . . ?
Zn2 N1 C29 C30 177.7(3) . . . . ?
C12 C11 C9 C8 -2.1(4) . . . . ?
C12 C11 C9 C10 178.9(3) . . . . ?
N1 C29 C30 C31 1.0(5) . . . . ?
C54 C31 C30 C29 -0.6(5) . . . . ?
C32 C31 C30 C29 179.2(3) . . . . ?
C5 C13 C14 C2 0.4(5) . . . . ?
C3 C2 C14 C13 0.8(5) . . . . ?
C1 C2 C14 C13 -176.9(3) . . . . ?
C41 C40 C48 C49 176.0(3) . . . . ?
C39 C40 C48 C49 -5.2(5) . . . . ?
C41 C40 C48 S2 1.1(3) . . . . ?
C39 C40 C48 S2 180.0(2) . . . . ?
C42 S2 C48 C40 -1.5(2) . . . . ?
C42 S2 C48 C49 -176.8(3) . . . . ?
C19 O8 C20 C21 40.3(5) . . . . ?
C19 O8 C20 C26 -144.0(3) . . . . ?
C25 C26 C20 C21 -0.1(5) . . . . ?
C25 C26 C20 O8 -175.9(3) . . . . ?
C13 C5 C4 C3 0.2(5) . . . . ?
O3 C5 C4 C3 178.6(3) . . . . ?
C40 C48 C49 C50 -129.1(4) . . . . ?
S2 C48 C49 C50 45.3(4) . . . . ?
C26 C25 C23 C22 -0.1(5) . . . . ?
C26 C25 C23 C24 -179.9(3) . . . . ?
C5 C4 C3 C2 1.0(5) . . . . ?
C14 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 176.2(3) . . . . ?
C27 C19 C18 C17 -1.0(5) . . . . ?
O8 C19 C18 C17 175.9(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C11 C9 C8 C7 -0.2(4) . . . . ?
C10 C9 C8 C7 178.8(3) . . . . ?
C25 C23 C22 C21 0.5(5) . . . . ?
C24 C23 C22 C21 -179.6(3) . . . . ?
Zn2 O10 C24 O9 -27.0(5) 1_645 . . . ?
Zn2 O10 C24 C23 153.5(2) 1_645 . . . ?
Zn1 O9 C24 O10 -2.1(4) 1_645 . . . ?
Zn1 O9 C24 C23 177.46(19) 1_645 . . . ?
C25 C23 C24 O10 -3.3(4) . . . . ?
C22 C23 C24 O10 176.9(3) . . . . ?
C25 C23 C24 O9 177.1(3) . . . . ?
C22 C23 C24 O9 -2.7(4) . . . . ?
O3 C6 C7 C8 177.4(3) . . . . ?
C12 C6 C7 C8 -1.7(4) . . . . ?
C9 C8 C7 C6 2.1(4) . . . . ?
Zn1 O4 C10 O5 10.0(3) 1_565 . . . ?
Zn1 O4 C10 C9 -168.3(2) 1_565 . . . ?
C11 C9 C10 O5 18.9(4) . . . . ?
C8 C9 C10 O5 -160.1(3) . . . . ?
C11 C9 C10 O4 -162.9(3) . . . . ?
C8 C9 C10 O4 18.1(4) . . . . ?
C11 C9 C10 Zn1 166.5(5) . . . 1_565 ?
C8 C9 C10 Zn1 -12.6(8) . . . 1_565 ?
C39 C35 C36 F1 -132.6(3) . . . . ?
C34 C35 C36 F1 54.1(3) . . . . ?
C39 C35 C36 F2 108.4(3) . . . . ?
C34 C35 C36 F2 -64.9(3) . . . . ?
C39 C35 C36 C37 -10.8(3) . . . . ?
C34 C35 C36 C37 175.9(2) . . . . ?
O8 C20 C21 C22 176.0(3) . . . . ?
C26 C20 C21 C22 0.5(5) . . . . ?
C23 C22 C21 C20 -0.8(5) . . . . ?
C35 C39 C38 F6 137.2(3) . . . . ?
C40 C39 C38 F6 -46.5(3) . . . . ?
C35 C39 C38 F5 -104.4(3) . . . . ?
C40 C39 C38 F5 71.9(3) . . . . ?
C35 C39 C38 C37 14.3(3) . . . . ?
C40 C39 C38 C37 -169.4(2) . . . . ?
C9 C11 C12 C6 2.4(4) . . . . ?
O3 C6 C12 C11 -179.6(3) . . . . ?
C7 C6 C12 C11 -0.5(4) . . . . ?
F6 C38 C37 F3 91.4(3) . . . . ?
F5 C38 C37 F3 -23.9(3) . . . . ?
C39 C38 C37 F3 -144.2(2) . . . . ?
F6 C38 C37 F4 -26.3(3) . . . . ?
F5 C38 C37 F4 -141.7(2) . . . . ?
C39 C38 C37 F4 98.1(2) . . . . ?
F6 C38 C37 C36 -144.3(2) . . . . ?
F5 C38 C37 C36 100.3(2) . . . . ?
C39 C38 C37 C36 -19.9(2) . . . . ?
F1 C36 C37 F3 -93.3(3) . . . . ?
F2 C36 C37 F3 23.2(3) . . . . ?
C35 C36 C37 F3 142.9(2) . . . . ?
F1 C36 C37 F4 24.8(3) . . . . ?
F2 C36 C37 F4 141.3(2) . . . . ?
C35 C36 C37 F4 -99.0(2) . . . . ?
F1 C36 C37 C38 142.5(2) . . . . ?
F2 C36 C37 C38 -101.0(2) . . . . ?
C35 C36 C37 C38 18.8(2) . . . . ?
C29 N1 C55 C54 0.5(6) . . . . ?
Zn2 N1 C55 C54 -178.0(3) . . . . ?
C46 N2 C45 C44 2.3(5) . . . . ?
Zn1 N2 C45 C44 -171.3(3) 1_654 . . . ?
N2 C45 C44 C43 -0.7(6) . . . . ?
C47 C43 C44 C45 -2.2(5) . . . . ?
C42 C43 C44 C45 176.7(3) . . . . ?
N1 C55 C54 C31 -0.2(7) . . . . ?
C30 C31 C54 C55 0.3(6) . . . . ?
C32 C31 C54 C55 -179.5(4) . . . . ?
C3A N1A C1A O1A -5.7(16) . . . . ?
C2A N1A C1A O1A 178.8(13) . . . . ?
C2C N1C C1C O1C -0.4(16) . . . . ?
C3C N1C C1C O1C -177.2(8) . . . . ?
C2D N1D C1D O1D -3.7(18) . . . . ?
C3D N1D C1D O1D 174.3(17) . . . . ?
O1B C1B N1B C2B 177.2(16) . . . . ?
O1B C1B N1B C3B 3(2) . . . . ?
C3E N1E C1E O1E -173.2(13) . . . . ?
C2E N1E C1E O1E 3.8(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C47 H47 O7 0.95 2.27 3.174(3) 159.8 2_755
C46 H46 O2 0.95 2.61 3.405(3) 141.1 2_755
C33 H33 O1A 0.95 2.65 3.426(6) 139.4 .
C33 H33 O1B 0.95 2.61 3.353(8) 135.0 .
C27 H27 F2 0.95 2.64 3.244(3) 122.2 2_655
C52 H52B O6 0.99 2.48 3.322(4) 142.1 2_655
C41 H41 F5 0.95 2.62 3.139(4) 115.1 .
C41 H41 O1D 0.95 2.56 3.499(9) 171.8 2_665
C29 H29 O1 0.95 2.60 3.080(4) 111.9 .
C29 H29 F3 0.95 2.51 3.326(4) 144.3 2_665
C49 H49A O1C 0.99 2.62 3.579(10) 164.0 2_755
C49 H49B O1A 0.99 2.65 3.567(6) 153.4 .
C49 H49B O1B 0.99 2.57 3.530(9) 162.6 .
C18 H18 F6 0.95 2.63 3.556(3) 166.6 2_755
C1A H1A F1 0.95 2.51 3.248(6) 134.7 2_665
C1C H1C S1 0.95 2.95 3.654(5) 132.0 2_755
C3C H3C2 S2 0.98 2.94 3.609(7) 126.7 2_755
C2C H2C3 O1C 0.98 2.56 3.285(18) 130.8 2_755
C3D H3D2 F5 0.98 3.19 3.54(3) 103.5 2_665
C2D H2D3 F5 0.98 2.48 3.104(10) 121.0 2_665
C7 H7 O1E 0.95 2.65 3.561(10) 159.9 2_666
C2D H2D2 N1D 0.98 2.67 3.567(13) 151.6 2_566
C3E H3E3 O1E 0.98 2.59 3.398(18) 139.9 2_566

_refine_diff_density_max         1.609
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.089

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_iDMOF3_apohost
_database_code_depnum_ccdc_archive 'CCDC 1566328'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            iDMOF3_apohost
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H36 F6 N2 O10 S2 Zn2'
_chemical_formula_sum            'C55 H36 F6 N2 O10 S2 Zn2'
_chemical_formula_weight         1193.72

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.260(14)
_cell_length_b                   13.257(15)
_cell_length_c                   17.62(2)
_cell_angle_alpha                78.598(12)
_cell_angle_beta                 89.230(13)
_cell_angle_gamma                67.499(11)
_cell_volume                     2587(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2427
_cell_measurement_theta_min      2.264
_cell_measurement_theta_max      21.051

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    1.091
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29825
_diffrn_reflns_av_unetI/netI     0.2304
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         28.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12144
_reflns_number_gt                3638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The authors acknowldge the rpesence of b and c-alerts resulting
a high R1, this is acribed to the immense strain placed on the crystal 
after two transformations.  
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1712P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12144
_refine_ls_number_parameters     559
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.2863
_refine_ls_R_factor_gt           0.1211
_refine_ls_wR_factor_ref         0.3488
_refine_ls_wR_factor_gt          0.2831
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_restrained_S_all      0.887
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.11372(11) 1.00661(10) 0.13803(8) 0.0616(4) Uani 1 1 d . U . . .
Zn2 Zn -0.04169(11) 1.04022(10) 0.29776(8) 0.0634(4) Uani 1 1 d . U . . .
O1 O 0.9677(6) 0.1586(6) 0.3613(4) 0.072(2) Uani 1 1 d . U . . .
O2 O 0.8027(6) 0.1936(6) 0.2976(5) 0.071(2) Uani 1 1 d . U . . .
O6 O -0.1108(7) 0.9751(6) 0.2260(4) 0.0679(19) Uani 1 1 d . U . . .
N1 N -0.1021(7) 0.9498(7) 0.3950(5) 0.061(2) Uani 1 1 d . U . . .
O7 O 0.0211(7) 0.9156(6) 0.1407(4) 0.071(2) Uani 1 1 d . U . . .
N2 N -0.7730(9) 0.9456(8) 1.0556(6) 0.084(2) Uani 1 1 d . U . . .
O5 O 0.2376(6) 0.9512(6) 0.2213(4) 0.0675(18) Uani 1 1 d . U . . .
O9 O 0.0086(7) 0.1477(6) 0.1925(5) 0.074(2) Uani 1 1 d . U . . .
O10 O 0.0006(7) 0.1657(6) 0.0677(5) 0.083(2) Uani 1 1 d . U . . .
C47 C -0.5961(11) 0.9100(10) 0.9903(7) 0.084(2) Uani 1 1 d . U . . .
H47 H -0.525091 0.919960 0.985050 0.100 Uiso 1 1 calc R U . . .
O3 O 0.6517(7) 0.6133(6) 0.4595(4) 0.0815(17) Uani 1 1 d . U . . .
O4 O 0.1307(6) 0.9300(5) 0.3210(4) 0.0704(19) Uani 1 1 d . U . . .
C21 C -0.1753(10) 0.4917(9) 0.1707(7) 0.071(3) Uani 1 1 d . U . . .
H21 H -0.173168 0.527129 0.210882 0.085 Uiso 1 1 calc R U . . .
C15 C -0.0689(10) 0.9196(8) 0.1763(6) 0.059(3) Uani 1 1 d . U . . .
C1 C 0.8597(11) 0.2180(9) 0.3406(7) 0.0716(14) Uani 1 1 d . U . . .
C23 C -0.1065(9) 0.3250(8) 0.1182(6) 0.0599(15) Uani 1 1 d . U . . .
C2 C 0.8046(10) 0.3254(9) 0.3719(7) 0.0716(14) Uani 1 1 d . U . . .
C3 C 0.6968(10) 0.4006(9) 0.3428(7) 0.0716(14) Uani 1 1 d . U . . .
H3 H 0.658405 0.388230 0.302543 0.086 Uiso 1 1 calc R U . . .
C22 C -0.1122(9) 0.3792(8) 0.1778(6) 0.0599(15) Uani 1 1 d . U . . .
H22 H -0.071552 0.337857 0.225097 0.072 Uiso 1 1 calc R U . . .
C31 C -0.1914(9) 0.8505(8) 0.5228(7) 0.062(3) Uani 1 1 d . U . . .
C9 C 0.3359(10) 0.8426(8) 0.3397(6) 0.064(3) Uani 1 1 d . U . . .
C43 C -0.6218(10) 0.8515(9) 0.9444(7) 0.0723(18) Uani 1 1 d . U . . .
C16 C -0.1324(9) 0.8523(8) 0.1525(6) 0.057(2) Uani 1 1 d . U . . .
C18 C -0.2983(10) 0.7966(9) 0.1615(7) 0.071(3) Uani 1 1 d . U . . .
H18 H -0.370110 0.800651 0.181569 0.086 Uiso 1 1 calc R U . . .
C34 C -0.2887(10) 0.6781(8) 0.6820(7) 0.068(3) Uani 1 1 d . U . . .
C5 C 0.6996(11) 0.5158(9) 0.4285(7) 0.0815(17) Uani 1 1 d . U . . .
C6 C 0.5438(12) 0.6918(9) 0.4237(8) 0.0815(17) Uani 1 1 d . U . . .
C4 C 0.6423(10) 0.4965(8) 0.3721(6) 0.068(3) Uani 1 1 d . U . . .
H4 H 0.566645 0.546805 0.352928 0.082 Uiso 1 1 calc R U . . .
C35 C -0.3086(12) 0.5864(10) 0.7164(8) 0.0913(15) Uani 1 1 d . U . . .
C10 C 0.2264(9) 0.9152(8) 0.2905(7) 0.058(2) Uani 1 1 d . U . . .
C19 C -0.2468(11) 0.7268(9) 0.1108(8) 0.0796(16) Uani 1 1 d . U . . .
C11 C 0.3342(10) 0.7758(9) 0.4096(7) 0.073(3) Uani 1 1 d . U . . .
H11 H 0.261886 0.781499 0.429373 0.087 Uiso 1 1 calc R U . . .
C40 C -0.4521(10) 0.6881(9) 0.8009(7) 0.074(3) Uani 1 1 d . U . . .
C24 C -0.0275(10) 0.2025(9) 0.1274(7) 0.0599(15) Uani 1 1 d . U . . .
C28 C -0.0871(11) 0.7839(9) 0.1025(6) 0.071(3) Uani 1 1 d . U . . .
H28 H -0.014719 0.778570 0.082974 0.085 Uiso 1 1 calc R U . . .
C51 C -0.3284(11) 0.7769(9) 0.7216(7) 0.074(3) Uani 1 1 d . U . . .
C55 C -0.1289(10) 0.9901(9) 0.4587(7) 0.070(3) Uani 1 1 d . U . . .
H55 H -0.116420 1.054716 0.459842 0.084 Uiso 1 1 calc R U . . .
C54 C -0.1709(10) 0.9490(8) 0.5201(7) 0.066(3) Uani 1 1 d . U . . .
H54 H -0.187308 0.984427 0.561911 0.079 Uiso 1 1 calc R U . . .
C17 C -0.2416(10) 0.8593(8) 0.1814(7) 0.071(3) Uani 1 1 d . U . . .
H17 H -0.275886 0.907495 0.214687 0.086 Uiso 1 1 calc R U . . .
C8 C 0.4439(11) 0.8373(9) 0.3126(7) 0.076(3) Uani 1 1 d . U . . .
H8 H 0.445991 0.883233 0.265828 0.092 Uiso 1 1 calc R U . . .
C7 C 0.5502(11) 0.7639(10) 0.3545(8) 0.087(3) Uani 1 1 d . U . . .
H7 H 0.622678 0.762661 0.337356 0.104 Uiso 1 1 calc R U . . .
C32 C -0.2371(9) 0.7997(9) 0.5897(7) 0.068(3) Uani 1 1 d . U . . .
C42 C -0.5460(10) 0.8074(9) 0.8831(7) 0.0723(18) Uani 1 1 d . U . . .
C13 C 0.8078(10) 0.4420(8) 0.4597(7) 0.0716(14) Uani 1 1 d . U . . .
H13 H 0.845245 0.456006 0.499566 0.086 Uiso 1 1 calc R U . . .
C45 C -0.8005(11) 0.8938(10) 1.0078(7) 0.077(3) Uani 1 1 d . U . . .
H45 H -0.873653 0.887953 1.011427 0.092 Uiso 1 1 calc R U . . .
C33 C -0.2258(9) 0.6941(9) 0.6136(7) 0.073(3) Uani 1 1 d . U . . .
H33 H -0.182124 0.636829 0.588899 0.087 Uiso 1 1 calc R U . . .
C48 C -0.4443(10) 0.7971(9) 0.7554(6) 0.068(2) Uani 1 1 d . U . . .
C25 C -0.1694(11) 0.3853(9) 0.0505(7) 0.074(3) Uani 1 1 d . U . . .
H25 H -0.164091 0.351378 0.008374 0.089 Uiso 1 1 calc R U . . .
C39 C -0.3884(13) 0.5919(10) 0.7778(8) 0.0913(15) Uani 1 1 d . U . . .
C44 C -0.7284(10) 0.8465(9) 0.9518(7) 0.0723(18) Uani 1 1 d . U . . .
H44 H -0.754461 0.811421 0.919574 0.087 Uiso 1 1 calc R U . . .
C27 C -0.1428(11) 0.7216(10) 0.0789(7) 0.080(3) Uani 1 1 d . U . . .
H27 H -0.111004 0.677599 0.042719 0.096 Uiso 1 1 calc R U . . .
C41 C -0.5253(9) 0.7099(8) 0.8648(7) 0.066(3) Uani 1 1 d . U . . .
H41 H -0.555768 0.659554 0.891263 0.079 Uiso 1 1 calc R U . . .
C14 C 0.8623(10) 0.3447(9) 0.4315(6) 0.0716(14) Uani 1 1 d . U . . .
H14 H 0.936627 0.293193 0.452397 0.086 Uiso 1 1 calc R U . . .
C46 C -0.6725(11) 0.9581(10) 1.0473(7) 0.084(2) Uani 1 1 d . U . . .
H46 H -0.650626 0.997806 1.077941 0.100 Uiso 1 1 calc R U . . .
C12 C 0.4404(11) 0.6981(9) 0.4524(7) 0.077(3) Uani 1 1 d . U . . .
H12 H 0.438008 0.652629 0.499379 0.093 Uiso 1 1 calc R U . . .
C30 C -0.1632(11) 0.8057(9) 0.4557(7) 0.080(3) Uani 1 1 d . U . . .
H30 H -0.175448 0.741683 0.452333 0.096 Uiso 1 1 calc R U . . .
C29 C -0.1173(11) 0.8564(10) 0.3949(7) 0.083(4) Uani 1 1 d . U . . .
H29 H -0.096201 0.823467 0.352058 0.100 Uiso 1 1 calc R U . . .
O8 O -0.3097(7) 0.6650(5) 0.0914(5) 0.0796(16) Uani 1 1 d . U . . .
C20 C -0.2415(11) 0.5502(9) 0.1024(8) 0.0796(16) Uani 1 1 d . U . . .
C49 C -0.5506(11) 0.8585(11) 0.6920(7) 0.087(3) Uani 1 1 d . U . . .
H49A H -0.623484 0.867599 0.717349 0.104 Uiso 1 1 calc R U . . .
H49B H -0.552506 0.932642 0.671150 0.104 Uiso 1 1 calc R U . . .
C52 C -0.2249(11) 0.7580(11) 0.7836(8) 0.088(3) Uani 1 1 d . U . . .
H52A H -0.152852 0.743740 0.756503 0.105 Uiso 1 1 calc R U . . .
H52B H -0.243119 0.828157 0.799836 0.105 Uiso 1 1 calc R U . . .
C26 C -0.2420(11) 0.4977(10) 0.0434(7) 0.084(3) Uani 1 1 d . U . . .
H26 H -0.290691 0.536686 -0.001568 0.100 Uiso 1 1 calc R U . . .
C53 C -0.1978(13) 0.6702(14) 0.8542(8) 0.115(5) Uani 1 1 d . U . . .
H53A H -0.269334 0.676958 0.879632 0.173 Uiso 1 1 calc R U . . .
H53B H -0.142720 0.677957 0.888565 0.173 Uiso 1 1 calc R U . . .
H53C H -0.163776 0.598359 0.840704 0.173 Uiso 1 1 calc R U . . .
C50 C -0.5497(12) 0.8041(12) 0.6261(8) 0.101(4) Uani 1 1 d . U . . .
H50A H -0.477330 0.792641 0.600855 0.151 Uiso 1 1 calc R U . . .
H50B H -0.615657 0.850952 0.589727 0.151 Uiso 1 1 calc R U . . .
H50C H -0.555664 0.733450 0.644958 0.151 Uiso 1 1 calc R U . . .
S2A S -0.4779(3) 0.8891(2) 0.8270(2) 0.0798(10) Uani 1 1 d . U . A 2
S1A S -0.3247(3) 0.8935(2) 0.6472(2) 0.0806(10) Uani 1 1 d . U . B 2
F5 F -0.3361(8) 0.4666(6) 0.6413(5) 0.1189(11) Uani 1 1 d . U . C -1
F6 F -0.1610(8) 0.4360(6) 0.6743(5) 0.1189(11) Uani 1 1 d . U . C -1
F3 F -0.2887(8) 0.3066(6) 0.7679(5) 0.1189(11) Uani 1 1 d . U . C -1
F1 F -0.3720(8) 0.4494(6) 0.8907(5) 0.1189(11) Uani 1 1 d . U . C -1
F4 F -0.1834(8) 0.3709(6) 0.8207(5) 0.1189(11) Uani 1 1 d . U . C -1
F2 F -0.4846(8) 0.4627(6) 0.7973(5) 0.1189(11) Uani 1 1 d . U . C -1
C38 C -0.3833(13) 0.4794(10) 0.8113(9) 0.0913(15) Uani 1 1 d . U . C -1
C37 C -0.2844(13) 0.4010(10) 0.7719(8) 0.0913(15) Uani 1 1 d . U . C -1
C36 C -0.2658(13) 0.4719(10) 0.7035(8) 0.0913(15) Uani 1 1 d . U . C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.943(7) . ?
Zn1 O5 1.944(8) . ?
Zn1 N2 2.059(10) 1_654 ?
Zn1 O10 2.164(8) 1_565 ?
Zn1 O9 2.216(7) 1_565 ?
Zn1 C24 2.480(11) 1_565 ?
Zn2 O6 2.020(7) . ?
Zn2 O4 2.047(7) . ?
Zn2 O1 2.138(7) 1_465 ?
Zn2 N1 2.181(9) . ?
Zn2 O2 2.192(7) 1_465 ?
Zn2 O9 2.335(8) 1_565 ?
Zn2 C1 2.467(11) 1_465 ?
O1 C1 1.268(13) . ?
O2 C1 1.204(13) . ?
O6 C15 1.236(11) . ?
N1 C55 1.320(13) . ?
N1 C29 1.322(13) . ?
O7 C15 1.250(12) . ?
N2 C45 1.307(13) . ?
N2 C46 1.308(14) . ?
O5 C10 1.244(12) . ?
O9 C24 1.216(12) . ?
O10 C24 1.236(12) . ?
C47 C43 1.342(15) . ?
C47 C46 1.435(15) . ?
C47 H47 0.9300 . ?
O3 C6 1.393(13) . ?
O3 C5 1.415(12) . ?
O4 C10 1.247(11) . ?
C21 C22 1.373(14) . ?
C21 C20 1.372(16) . ?
C21 H21 0.9300 . ?
C15 C16 1.505(13) . ?
C1 C2 1.534(15) . ?
C23 C25 1.354(14) . ?
C23 C22 1.371(13) . ?
C23 C24 1.516(14) . ?
C2 C3 1.346(14) . ?
C2 C14 1.391(15) . ?
C3 C4 1.389(14) . ?
C3 H3 0.9300 . ?
C22 H22 0.9300 . ?
C31 C30 1.407(15) . ?
C31 C54 1.414(13) . ?
C31 C32 1.455(15) . ?
C9 C11 1.372(14) . ?
C9 C8 1.382(15) . ?
C9 C10 1.481(15) . ?
C43 C44 1.336(14) . ?
C43 C42 1.476(14) . ?
C16 C28 1.351(13) . ?
C16 C17 1.401(14) . ?
C18 C17 1.365(14) . ?
C18 C19 1.385(15) . ?
C18 H18 0.9300 . ?
C34 C35 1.355(15) . ?
C34 C33 1.446(15) . ?
C34 C51 1.518(14) . ?
C5 C4 1.344(14) . ?
C5 C13 1.353(15) . ?
C6 C12 1.338(17) . ?
C6 C7 1.415(17) . ?
C4 H4 0.9300 . ?
C35 C39 1.443(17) . ?
C35 C36 1.468(15) . ?
C19 C27 1.369(16) . ?
C19 O8 1.408(13) . ?
C11 C12 1.420(16) . ?
C11 H11 0.9300 . ?
C40 C39 1.354(15) . ?
C40 C41 1.436(14) . ?
C40 C48 1.544(15) . ?
C28 C27 1.377(14) . ?
C28 H28 0.9300 . ?
C51 C48 1.482(15) . ?
C51 C52 1.596(17) . ?
C51 S1A 1.834(11) . ?
C55 C54 1.303(14) . ?
C55 H55 0.9300 . ?
C54 H54 0.9300 . ?
C17 H17 0.9300 . ?
C8 C7 1.400(16) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C32 C33 1.332(14) . ?
C32 S1A 1.782(11) . ?
C42 C41 1.323(13) . ?
C42 S2A 1.760(11) . ?
C13 C14 1.393(14) . ?
C13 H13 0.9300 . ?
C45 C44 1.395(14) . ?
C45 H45 0.9300 . ?
C33 H33 0.9300 . ?
C48 C49 1.574(16) . ?
C48 S2A 1.860(10) . ?
C25 C26 1.394(15) . ?
C25 H25 0.9300 . ?
C39 C38 1.469(16) . ?
C44 H44 0.9300 . ?
C27 H27 0.9300 . ?
C41 H41 0.9300 . ?
C14 H14 0.9300 . ?
C46 H46 0.9300 . ?
C12 H12 0.9300 . ?
C30 C29 1.380(15) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
O8 C20 1.402(12) . ?
C20 C26 1.364(16) . ?
C49 C50 1.481(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C52 C53 1.469(17) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C26 H26 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F5 C36 1.432(15) . ?
F6 C36 1.324(14) . ?
F3 C37 1.288(13) . ?
F1 C38 1.371(15) . ?
F4 C37 1.395(15) . ?
F2 C38 1.376(15) . ?
C38 C37 1.525(17) . ?
C37 C36 1.447(17) . ?

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
_geom_angle_publ_flag
O7 Zn1 O5 113.9(3) . . ?
O7 Zn1 N2 98.6(3) . 1_654 ?
O5 Zn1 N2 94.5(4) . 1_654 ?
O7 Zn1 O10 103.4(3) . 1_565 ?
O5 Zn1 O10 137.9(3) . 1_565 ?
N2 Zn1 O10 98.8(4) 1_654 1_565 ?
O7 Zn1 O9 106.1(3) . 1_565 ?
O5 Zn1 O9 91.0(3) . 1_565 ?
N2 Zn1 O9 149.9(4) 1_654 1_565 ?
O10 Zn1 O9 59.2(3) 1_565 1_565 ?
O7 Zn1 C24 107.3(3) . 1_565 ?
O5 Zn1 C24 115.5(3) . 1_565 ?
N2 Zn1 C24 126.0(4) 1_654 1_565 ?
O10 Zn1 C24 29.9(3) 1_565 1_565 ?
O9 Zn1 C24 29.3(3) 1_565 1_565 ?
O6 Zn2 O4 104.3(3) . . ?
O6 Zn2 O1 158.4(3) . 1_465 ?
O4 Zn2 O1 97.2(3) . 1_465 ?
O6 Zn2 N1 88.3(3) . . ?
O4 Zn2 N1 92.7(3) . . ?
O1 Zn2 N1 93.5(3) 1_465 . ?
O6 Zn2 O2 98.3(3) . 1_465 ?
O4 Zn2 O2 157.2(3) . 1_465 ?
O1 Zn2 O2 60.1(3) 1_465 1_465 ?
N1 Zn2 O2 91.0(3) . 1_465 ?
O6 Zn2 O9 91.3(3) . 1_565 ?
O4 Zn2 O9 91.6(3) . 1_565 ?
O1 Zn2 O9 85.3(3) 1_465 1_565 ?
N1 Zn2 O9 175.7(3) . 1_565 ?
O2 Zn2 O9 84.8(3) 1_465 1_565 ?
O6 Zn2 C1 127.5(4) . 1_465 ?
O4 Zn2 C1 128.1(4) . 1_465 ?
O1 Zn2 C1 30.9(3) 1_465 1_465 ?
N1 Zn2 C1 91.8(4) . 1_465 ?
O2 Zn2 C1 29.2(3) 1_465 1_465 ?
O9 Zn2 C1 85.1(3) 1_565 1_465 ?
C1 O1 Zn2 89.0(7) . 1_645 ?
C1 O2 Zn2 88.2(7) . 1_645 ?
C15 O6 Zn2 133.3(7) . . ?
C55 N1 C29 115.9(10) . . ?
C55 N1 Zn2 119.6(7) . . ?
C29 N1 Zn2 124.5(8) . . ?
C15 O7 Zn1 129.5(7) . . ?
C45 N2 C46 116.8(10) . . ?
C45 N2 Zn1 120.7(8) . 1_456 ?
C46 N2 Zn1 122.5(8) . 1_456 ?
C10 O5 Zn1 125.3(7) . . ?
C24 O9 Zn1 87.5(7) . 1_545 ?
C24 O9 Zn2 141.8(7) . 1_545 ?
Zn1 O9 Zn2 96.0(3) 1_545 1_545 ?
C24 O10 Zn1 89.4(7) . 1_545 ?
C43 C47 C46 123.4(11) . . ?
C43 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C6 O3 C5 115.1(9) . . ?
C10 O4 Zn2 136.8(7) . . ?
C22 C21 C20 118.0(10) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
O6 C15 O7 126.4(9) . . ?
O6 C15 C16 118.6(10) . . ?
O7 C15 C16 114.9(9) . . ?
O2 C1 O1 122.6(11) . . ?
O2 C1 C2 120.9(11) . . ?
O1 C1 C2 116.4(11) . . ?
O2 C1 Zn2 62.6(6) . 1_645 ?
O1 C1 Zn2 60.0(6) . 1_645 ?
C2 C1 Zn2 176.1(9) . 1_645 ?
C25 C23 C22 118.0(10) . . ?
C25 C23 C24 121.4(10) . . ?
C22 C23 C24 120.5(10) . . ?
C3 C2 C14 119.5(10) . . ?
C3 C2 C1 119.3(11) . . ?
C14 C2 C1 121.2(10) . . ?
C2 C3 C4 120.7(11) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C21 C22 C23 122.9(11) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C30 C31 C54 114.3(10) . . ?
C30 C31 C32 123.1(9) . . ?
C54 C31 C32 122.6(10) . . ?
C11 C9 C8 118.7(11) . . ?
C11 C9 C10 122.2(10) . . ?
C8 C9 C10 119.0(10) . . ?
C44 C43 C47 115.0(11) . . ?
C44 C43 C42 121.4(10) . . ?
C47 C43 C42 123.2(11) . . ?
C28 C16 C17 117.7(10) . . ?
C28 C16 C15 121.6(10) . . ?
C17 C16 C15 120.7(9) . . ?
C17 C18 C19 118.6(11) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C35 C34 C33 128.8(10) . . ?
C35 C34 C51 117.9(10) . . ?
C33 C34 C51 113.1(9) . . ?
C4 C5 C13 121.6(10) . . ?
C4 C5 O3 122.8(10) . . ?
C13 C5 O3 115.6(10) . . ?
C12 C6 O3 122.3(13) . . ?
C12 C6 C7 121.9(11) . . ?
O3 C6 C7 115.8(12) . . ?
C5 C4 C3 119.5(10) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C34 C35 C39 120.4(11) . . ?
C34 C35 C36 133.0(12) . . ?
C39 C35 C36 106.6(11) . . ?
O5 C10 O4 125.7(11) . . ?
O5 C10 C9 117.3(9) . . ?
O4 C10 C9 116.9(10) . . ?
C27 C19 C18 121.8(11) . . ?
C27 C19 O8 121.9(11) . . ?
C18 C19 O8 116.3(11) . . ?
C9 C11 C12 121.6(11) . . ?
C9 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C39 C40 C41 131.7(11) . . ?
C39 C40 C48 117.9(10) . . ?
C41 C40 C48 110.3(9) . . ?
O9 C24 O10 124.0(11) . . ?
O9 C24 C23 118.3(10) . . ?
O10 C24 C23 117.7(11) . . ?
O9 C24 Zn1 63.2(6) . 1_545 ?
O10 C24 Zn1 60.7(6) . 1_545 ?
C23 C24 Zn1 175.6(8) . 1_545 ?
C16 C28 C27 123.3(11) . . ?
C16 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C48 C51 C34 112.7(10) . . ?
C48 C51 C52 113.3(10) . . ?
C34 C51 C52 108.1(10) . . ?
C48 C51 S1A 114.5(8) . . ?
C34 C51 S1A 104.7(8) . . ?
C52 C51 S1A 102.6(8) . . ?
C54 C55 N1 127.0(11) . . ?
C54 C55 H55 116.5 . . ?
N1 C55 H55 116.5 . . ?
C55 C54 C31 119.8(10) . . ?
C55 C54 H54 120.1 . . ?
C31 C54 H54 120.1 . . ?
C18 C17 C16 121.1(10) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C9 C8 C7 121.1(11) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C7 C6 117.9(12) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C33 C32 C31 129.8(10) . . ?
C33 C32 S1A 115.1(9) . . ?
C31 C32 S1A 115.1(8) . . ?
C41 C42 C43 125.3(10) . . ?
C41 C42 S2A 115.5(9) . . ?
C43 C42 S2A 119.2(8) . . ?
C5 C13 C14 119.3(11) . . ?
C5 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N2 C45 C44 125.0(11) . . ?
N2 C45 H45 117.5 . . ?
C44 C45 H45 117.5 . . ?
C32 C33 C34 112.7(10) . . ?
C32 C33 H33 123.6 . . ?
C34 C33 H33 123.6 . . ?
C51 C48 C40 112.0(9) . . ?
C51 C48 C49 112.0(10) . . ?
C40 C48 C49 109.8(10) . . ?
C51 C48 S2A 114.4(8) . . ?
C40 C48 S2A 104.2(7) . . ?
C49 C48 S2A 103.8(7) . . ?
C23 C25 C26 120.6(10) . . ?
C23 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C40 C39 C35 122.9(11) . . ?
C40 C39 C38 127.5(12) . . ?
C35 C39 C38 109.5(11) . . ?
C43 C44 C45 120.1(11) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C19 C27 C28 117.5(11) . . ?
C19 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?
C42 C41 C40 114.6(10) . . ?
C42 C41 H41 122.7 . . ?
C40 C41 H41 122.7 . . ?
C2 C14 C13 119.4(10) . . ?
C2 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N2 C46 C47 119.4(11) . . ?
N2 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C6 C12 C11 118.5(12) . . ?
C6 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C29 C30 C31 120.3(10) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
N1 C29 C30 122.6(11) . . ?
N1 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C20 O8 C19 113.5(8) . . ?
C26 C20 C21 120.4(10) . . ?
C26 C20 O8 118.4(11) . . ?
C21 C20 O8 121.2(11) . . ?
C50 C49 C48 116.8(10) . . ?
C50 C49 H49A 108.1 . . ?
C48 C49 H49A 108.1 . . ?
C50 C49 H49B 108.1 . . ?
C48 C49 H49B 108.1 . . ?
H49A C49 H49B 107.3 . . ?
C53 C52 C51 120.4(11) . . ?
C53 C52 H52A 107.2 . . ?
C51 C52 H52A 107.2 . . ?
C53 C52 H52B 107.2 . . ?
C51 C52 H52B 107.2 . . ?
H52A C52 H52B 106.9 . . ?
C20 C26 C25 119.8(11) . . ?
C20 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42 S2A C48 89.9(5) . . ?
C32 S1A C51 91.0(5) . . ?
F1 C38 F2 99.7(10) . . ?
F1 C38 C39 115.9(11) . . ?
F2 C38 C39 114.8(12) . . ?
F1 C38 C37 113.7(12) . . ?
F2 C38 C37 107.3(10) . . ?
C39 C38 C37 105.3(11) . . ?
F3 C37 F4 103.5(11) . . ?
F3 C37 C36 120.5(12) . . ?
F4 C37 C36 103.7(12) . . ?
F3 C37 C38 117.6(12) . . ?
F4 C37 C38 104.3(11) . . ?
C36 C37 C38 105.2(11) . . ?
F6 C36 F5 98.7(10) . . ?
F6 C36 C37 117.4(12) . . ?
F5 C36 C37 105.9(11) . . ?
F6 C36 C35 115.6(11) . . ?
F5 C36 C35 109.9(12) . . ?
C37 C36 C35 108.3(11) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O6 C15 O7 -22.9(18) . . . . ?
Zn2 O6 C15 C16 159.5(7) . . . . ?
Zn1 O7 C15 O6 -9.6(18) . . . . ?
Zn1 O7 C15 C16 168.0(7) . . . . ?
Zn2 O2 C1 O1 2.9(12) 1_645 . . . ?
Zn2 O2 C1 C2 -178.3(10) 1_645 . . . ?
Zn2 O1 C1 O2 -3.0(12) 1_645 . . . ?
Zn2 O1 C1 C2 178.2(9) 1_645 . . . ?
O2 C1 C2 C3 -9.3(18) . . . . ?
O1 C1 C2 C3 169.6(11) . . . . ?
O2 C1 C2 C14 168.7(11) . . . . ?
O1 C1 C2 C14 -12.4(17) . . . . ?
C14 C2 C3 C4 -0.7(19) . . . . ?
C1 C2 C3 C4 177.3(11) . . . . ?
C20 C21 C22 C23 4.5(17) . . . . ?
C25 C23 C22 C21 -2.3(16) . . . . ?
C24 C23 C22 C21 175.0(10) . . . . ?
C46 C47 C43 C44 4(2) . . . . ?
C46 C47 C43 C42 176.6(12) . . . . ?
O6 C15 C16 C28 -175.4(11) . . . . ?
O7 C15 C16 C28 6.8(16) . . . . ?
O6 C15 C16 C17 5.0(16) . . . . ?
O7 C15 C16 C17 -172.8(10) . . . . ?
C6 O3 C5 C4 -4.2(18) . . . . ?
C6 O3 C5 C13 176.2(11) . . . . ?
C5 O3 C6 C12 97.2(14) . . . . ?
C5 O3 C6 C7 -82.3(14) . . . . ?
C13 C5 C4 C3 -3(2) . . . . ?
O3 C5 C4 C3 177.8(11) . . . . ?
C2 C3 C4 C5 2.2(19) . . . . ?
C33 C34 C35 C39 -170.8(12) . . . . ?
C51 C34 C35 C39 14(2) . . . . ?
C33 C34 C35 C36 7(3) . . . . ?
C51 C34 C35 C36 -167.5(15) . . . . ?
Zn1 O5 C10 O4 -16.3(14) . . . . ?
Zn1 O5 C10 C9 159.7(6) . . . . ?
Zn2 O4 C10 O5 -20.7(16) . . . . ?
Zn2 O4 C10 C9 163.3(7) . . . . ?
C11 C9 C10 O5 -162.9(9) . . . . ?
C8 C9 C10 O5 13.5(14) . . . . ?
C11 C9 C10 O4 13.4(14) . . . . ?
C8 C9 C10 O4 -170.1(9) . . . . ?
C17 C18 C19 C27 -1.7(19) . . . . ?
C17 C18 C19 O8 -179.3(10) . . . . ?
C8 C9 C11 C12 -3.1(16) . . . . ?
C10 C9 C11 C12 173.4(9) . . . . ?
Zn1 O9 C24 O10 1.1(11) 1_545 . . . ?
Zn2 O9 C24 O10 -95.5(15) 1_545 . . . ?
Zn1 O9 C24 C23 -175.4(8) 1_545 . . . ?
Zn2 O9 C24 C23 88.1(13) 1_545 . . . ?
Zn2 O9 C24 Zn1 -96.5(10) 1_545 . . 1_545 ?
Zn1 O10 C24 O9 -1.1(11) 1_545 . . . ?
Zn1 O10 C24 C23 175.4(8) 1_545 . . . ?
C25 C23 C24 O9 -166.2(11) . . . . ?
C22 C23 C24 O9 16.6(15) . . . . ?
C25 C23 C24 O10 17.1(16) . . . . ?
C22 C23 C24 O10 -160.1(10) . . . . ?
C17 C16 C28 C27 0.1(18) . . . . ?
C15 C16 C28 C27 -179.6(11) . . . . ?
C35 C34 C51 C48 -39.9(16) . . . . ?
C33 C34 C51 C48 144.4(10) . . . . ?
C35 C34 C51 C52 86.2(13) . . . . ?
C33 C34 C51 C52 -89.5(11) . . . . ?
C35 C34 C51 S1A -165.0(10) . . . . ?
C33 C34 C51 S1A 19.3(12) . . . . ?
C29 N1 C55 C54 -1.7(18) . . . . ?
Zn2 N1 C55 C54 176.7(10) . . . . ?
N1 C55 C54 C31 0.4(19) . . . . ?
C30 C31 C54 C55 -0.2(16) . . . . ?
C32 C31 C54 C55 179.4(11) . . . . ?
C19 C18 C17 C16 -1.1(18) . . . . ?
C28 C16 C17 C18 1.9(17) . . . . ?
C15 C16 C17 C18 -178.4(10) . . . . ?
C11 C9 C8 C7 1.2(17) . . . . ?
C10 C9 C8 C7 -175.4(10) . . . . ?
C9 C8 C7 C6 2.8(18) . . . . ?
C12 C6 C7 C8 -5.2(18) . . . . ?
O3 C6 C7 C8 174.2(10) . . . . ?
C30 C31 C32 C33 24(2) . . . . ?
C54 C31 C32 C33 -155.2(13) . . . . ?
C30 C31 C32 S1A -153.8(10) . . . . ?
C54 C31 C32 S1A 26.6(14) . . . . ?
C44 C43 C42 C41 -45.6(19) . . . . ?
C47 C43 C42 C41 142.2(14) . . . . ?
C44 C43 C42 S2A 133.1(11) . . . . ?
C47 C43 C42 S2A -39.1(17) . . . . ?
C4 C5 C13 C14 2(2) . . . . ?
O3 C5 C13 C14 -178.8(10) . . . . ?
C46 N2 C45 C44 3.4(19) . . . . ?
Zn1 N2 C45 C44 -177.9(9) 1_456 . . . ?
C31 C32 C33 C34 -177.9(11) . . . . ?
S1A C32 C33 C34 0.3(14) . . . . ?
C35 C34 C33 C32 171.3(13) . . . . ?
C51 C34 C33 C32 -13.5(15) . . . . ?
C34 C51 C48 C40 45.6(14) . . . . ?
C52 C51 C48 C40 -77.7(12) . . . . ?
S1A C51 C48 C40 165.1(8) . . . . ?
C34 C51 C48 C49 -78.3(12) . . . . ?
C52 C51 C48 C49 158.5(10) . . . . ?
S1A C51 C48 C49 41.2(12) . . . . ?
C34 C51 C48 S2A 163.9(8) . . . . ?
C52 C51 C48 S2A 40.7(12) . . . . ?
S1A C51 C48 S2A -76.6(10) . . . . ?
C39 C40 C48 C51 -29.5(16) . . . . ?
C41 C40 C48 C51 147.6(10) . . . . ?
C39 C40 C48 C49 95.6(13) . . . . ?
C41 C40 C48 C49 -87.2(11) . . . . ?
C39 C40 C48 S2A -153.7(11) . . . . ?
C41 C40 C48 S2A 23.4(11) . . . . ?
C22 C23 C25 C26 -3.1(17) . . . . ?
C24 C23 C25 C26 179.7(10) . . . . ?
C41 C40 C39 C35 -172.3(13) . . . . ?
C48 C40 C39 C35 4(2) . . . . ?
C41 C40 C39 C38 4(3) . . . . ?
C48 C40 C39 C38 -179.1(13) . . . . ?
C34 C35 C39 C40 4(2) . . . . ?
C36 C35 C39 C40 -174.6(14) . . . . ?
C34 C35 C39 C38 -173.2(13) . . . . ?
C36 C35 C39 C38 8.1(17) . . . . ?
C47 C43 C44 C45 -4.0(18) . . . . ?
C42 C43 C44 C45 -176.9(11) . . . . ?
N2 C45 C44 C43 1(2) . . . . ?
C18 C19 C27 C28 3.6(19) . . . . ?
O8 C19 C27 C28 -179.0(10) . . . . ?
C16 C28 C27 C19 -2.7(19) . . . . ?
C43 C42 C41 C40 177.6(11) . . . . ?
S2A C42 C41 C40 -1.1(15) . . . . ?
C39 C40 C41 C42 161.0(14) . . . . ?
C48 C40 C41 C42 -15.6(15) . . . . ?
C3 C2 C14 C13 -0.4(18) . . . . ?
C1 C2 C14 C13 -178.3(11) . . . . ?
C5 C13 C14 C2 0.0(18) . . . . ?
C45 N2 C46 C47 -3.4(19) . . . . ?
Zn1 N2 C46 C47 177.9(9) 1_456 . . . ?
C43 C47 C46 N2 0(2) . . . . ?
O3 C6 C12 C11 -176.0(9) . . . . ?
C7 C6 C12 C11 3.4(18) . . . . ?
C9 C11 C12 C6 0.8(17) . . . . ?
C54 C31 C30 C29 1.2(17) . . . . ?
C32 C31 C30 C29 -178.4(11) . . . . ?
C55 N1 C29 C30 2.8(18) . . . . ?
Zn2 N1 C29 C30 -175.6(9) . . . . ?
C31 C30 C29 N1 -3(2) . . . . ?
C27 C19 O8 C20 54.5(16) . . . . ?
C18 C19 O8 C20 -127.9(12) . . . . ?
C22 C21 C20 C26 -1.2(19) . . . . ?
C22 C21 C20 O8 178.9(10) . . . . ?
C19 O8 C20 C26 -130.2(12) . . . . ?
C19 O8 C20 C21 49.6(16) . . . . ?
C51 C48 C49 C50 56.5(14) . . . . ?
C40 C48 C49 C50 -68.6(14) . . . . ?
S2A C48 C49 C50 -179.5(10) . . . . ?
C48 C51 C52 C53 55.8(15) . . . . ?
C34 C51 C52 C53 -69.9(14) . . . . ?
S1A C51 C52 C53 179.8(11) . . . . ?
C21 C20 C26 C25 -4(2) . . . . ?
O8 C20 C26 C25 175.9(11) . . . . ?
C23 C25 C26 C20 6.2(19) . . . . ?
C41 C42 S2A C48 13.6(10) . . . . ?
C43 C42 S2A C48 -165.2(10) . . . . ?
C51 C48 S2A C42 -142.7(9) . . . . ?
C40 C48 S2A C42 -20.1(8) . . . . ?
C49 C48 S2A C42 94.9(8) . . . . ?
C33 C32 S1A C51 9.8(10) . . . . ?
C31 C32 S1A C51 -171.7(9) . . . . ?
C48 C51 S1A C32 -139.6(9) . . . . ?
C34 C51 S1A C32 -15.6(8) . . . . ?
C52 C51 S1A C32 97.2(8) . . . . ?
C40 C39 C38 F1 -45(2) . . . . ?
C35 C39 C38 F1 132.5(13) . . . . ?
C40 C39 C38 F2 70.9(19) . . . . ?
C35 C39 C38 F2 -112.0(14) . . . . ?
C40 C39 C38 C37 -171.3(15) . . . . ?
C35 C39 C38 C37 5.8(17) . . . . ?
F1 C38 C37 F3 77.1(17) . . . . ?
F2 C38 C37 F3 -32.2(18) . . . . ?
C39 C38 C37 F3 -154.9(13) . . . . ?
F1 C38 C37 F4 -36.8(14) . . . . ?
F2 C38 C37 F4 -146.0(10) . . . . ?
C39 C38 C37 F4 91.2(13) . . . . ?
F1 C38 C37 C36 -145.6(12) . . . . ?
F2 C38 C37 C36 105.1(13) . . . . ?
C39 C38 C37 C36 -17.6(16) . . . . ?
F3 C37 C36 F6 -68.0(19) . . . . ?
F4 C37 C36 F6 47.0(14) . . . . ?
C38 C37 C36 F6 156.3(12) . . . . ?
F3 C37 C36 F5 41.0(18) . . . . ?
F4 C37 C36 F5 156.0(9) . . . . ?
C38 C37 C36 F5 -94.7(12) . . . . ?
F3 C37 C36 C35 158.9(13) . . . . ?
F4 C37 C36 C35 -86.1(13) . . . . ?
C38 C37 C36 C35 23.1(17) . . . . ?
C34 C35 C36 F6 28(3) . . . . ?
C39 C35 C36 F6 -154.0(12) . . . . ?
C34 C35 C36 F5 -83(2) . . . . ?
C39 C35 C36 F5 95.4(14) . . . . ?
C34 C35 C36 C37 161.8(16) . . . . ?
C39 C35 C36 C37 -19.9(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C55 H55 O1 0.93 2.46 3.129(14) 128.6 1_465
C45 H45 O7 0.93 2.62 3.162(13) 117.6 1_456
C45 H45 O10 0.93 2.48 3.225(15) 136.7 2_466
C29 H29 O6 0.93 2.64 3.094(15) 110.6 .
C49 H49A O2 0.97 2.65 3.411(15) 135.6 2_566

_refine_diff_density_max         1.343
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.157

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF1_apohost
_database_code_depnum_ccdc_archive 'CCDC 1566323'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            DMOF1_apohost'
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H28 F6 N2 O4 S2 Zn'
_chemical_formula_sum            'C41 H28 F6 N2 O4 S2 Zn'
_chemical_formula_weight         856.14

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.5929(10)
_cell_length_b                   23.821(3)
_cell_length_c                   28.799(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5209.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3389
_cell_measurement_theta_min      2.661
_cell_measurement_theta_max      20.697

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24528
_diffrn_reflns_av_unetI/netI     0.1668
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.710
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9157
_reflns_number_gt                5061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The authors acknowledge the presence of an A and B alert.
The A alert is associated with the solvent accessible void
as confirmed by the SCD for DMOF1  and TGA. The B-alert is
assosciated with a small flack parameter which after allowing
for possible systematic errors, does 
not differ significantly from zero.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1443 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9157
_refine_ls_number_parameters     509
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_restrained_S_all      0.875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08392(11) 0.96449(4) 0.23678(3) 0.0353(3) Uani 1 1 d . . . . .
S2 S 0.6018(3) 0.99956(9) -0.13080(8) 0.0449(6) Uani 1 1 d . . . . .
S1 S 0.6455(2) 0.88301(9) 0.04078(8) 0.0373(6) Uani 1 1 d . . . . .
F2 F 0.4231(6) 0.72272(16) -0.06226(14) 0.0424(11) Uani 1 1 d . . . . .
F6 F 0.5234(5) 0.77341(18) -0.16747(15) 0.0456(13) Uani 1 1 d . . . . .
O2 O -0.0648(6) 0.9083(2) 0.26261(19) 0.0435(13) Uani 1 1 d . . . . .
F3 F 0.0900(6) 0.77768(19) -0.13029(16) 0.0572(13) Uani 1 1 d . . . . .
F5 F 0.3020(5) 0.82681(19) -0.18650(16) 0.0494(13) Uani 1 1 d . . . . .
F1 F 0.1707(5) 0.76033(16) -0.04558(15) 0.0378(12) Uani 1 1 d . . . . .
C29 C 0.8986(9) 0.9723(3) -0.1824(2) 0.0278(18) Uani 1 1 d . . . . .
O4 O -0.9666(5) 0.5357(2) 0.27110(17) 0.0370(13) Uani 1 1 d . . . . .
O3 O -0.7891(6) 0.4913(2) 0.3210(2) 0.0466(16) Uani 1 1 d . . . . .
C17 C 0.3474(9) 0.8957(3) 0.0944(3) 0.0271(19) Uani 1 1 d . . . . .
O1 O 0.1672(6) 0.8513(2) 0.2671(2) 0.0540(17) Uani 1 1 d . . . . .
F4 F 0.2715(6) 0.7074(2) -0.14142(17) 0.0634(15) Uani 1 1 d . . . . .
C3 C -0.3004(8) 0.8206(3) 0.2708(3) 0.036(2) Uani 1 1 d . . . . .
H3 H -0.344526 0.856630 0.262814 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4545(8) 0.8435(3) -0.0247(3) 0.0260(19) Uani 1 1 d . . . . .
N1 N 0.1986(7) 0.9359(2) 0.1778(2) 0.0280(16) Uani 1 1 d . . . . .
C1 C 0.0076(10) 0.8590(3) 0.2687(3) 0.041(2) Uani 1 1 d . . . . .
C9 C -0.7162(9) 0.5844(3) 0.2991(3) 0.032(2) Uani 1 1 d . . . . .
C31 C 1.1801(9) 0.9545(3) -0.2168(2) 0.0277(19) Uani 1 1 d . . . . .
H31 H 1.267731 0.928318 -0.225973 0.033 Uiso 1 1 calc R U . . .
C10 C -0.8294(9) 0.5326(4) 0.2981(3) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.5209(8) 0.8952(3) -0.1250(3) 0.0274(19) Uani 1 1 d . . . . .
C22 C 0.3119(9) 0.7653(3) -0.0739(3) 0.034(2) Uani 1 1 d . . . . .
N2 N 1.2069(7) 1.0098(3) -0.2256(2) 0.0315(17) Uani 1 1 d . . . . .
C41 C 0.3706(10) 0.9426(3) 0.1681(3) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.442459 0.961638 0.190030 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4472(9) 0.9234(3) 0.1280(3) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.569638 0.929017 0.123095 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2571(10) 0.7594(4) -0.1250(3) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.6756(9) 0.8985(3) -0.1533(3) 0.0282(19) Uani 1 1 d . . . . .
H27 H 0.730857 0.866674 -0.166759 0.034 Uiso 1 1 calc R U . . .
C6 C -0.4835(9) 0.6765(3) 0.2933(3) 0.035(2) Uani 1 1 d . . . . .
C18 C 0.4216(9) 0.8770(3) 0.0504(3) 0.0258(17) Uani 1 1 d . . . . .
C30 C 1.0307(9) 0.9348(3) -0.1950(3) 0.031(2) Uani 1 1 d . . . . .
H30 H 1.018029 0.895886 -0.188612 0.038 Uiso 1 1 calc R U . . .
C13 C -0.1750(9) 0.7160(4) 0.2942(3) 0.046(2) Uani 1 1 d . . . . .
H13 H -0.131183 0.680150 0.302983 0.055 Uiso 1 1 calc R U . . .
C2 C -0.1204(9) 0.8131(3) 0.2764(3) 0.040(2) Uani 1 1 d . . . . .
C24 C 0.3835(9) 0.8024(3) -0.1498(3) 0.037(2) Uani 1 1 d . . . . .
C14 C -0.0602(10) 0.7591(3) 0.2877(3) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.062648 0.752546 0.290911 0.049 Uiso 1 1 calc R U . . .
C5 C -0.3601(9) 0.7234(3) 0.2881(3) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.0991(11) 0.9087(3) 0.1457(3) 0.044(2) Uani 1 1 d . . . . .
H15 H -0.022476 0.902889 0.151893 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4361(9) 0.8431(3) -0.1119(3) 0.0283(18) Uani 1 1 d . . . . .
C7 C -0.6425(8) 0.6754(3) 0.2683(3) 0.035(2) Uani 1 1 d . . . . .
H7 H -0.671910 0.706387 0.249034 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1682(8) 0.8891(3) 0.1044(3) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.093487 0.870942 0.082647 0.044 Uiso 1 1 calc R U . . .
C32 C 1.0807(10) 1.0455(3) -0.2131(3) 0.046(2) Uani 1 1 d . . . . .
H32 H 1.098286 1.084377 -0.218620 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3404(9) 0.8550(3) 0.0129(3) 0.0287(19) Uani 1 1 d . . . . .
H19 H 0.217341 0.848002 0.011785 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6300(9) 0.8555(3) -0.0142(3) 0.035(2) Uani 1 1 d . . . . .
C38 C 0.7930(8) 0.8439(4) -0.0418(3) 0.054(3) Uani 1 1 d . . . . .
H38A H 0.758930 0.828550 -0.072456 0.065 Uiso 1 1 calc R U . . .
H38B H 0.863788 0.815023 -0.025591 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4045(9) 0.8210(3) -0.0703(3) 0.0279(18) Uani 1 1 d . . . . .
C12 C -0.4509(10) 0.6309(3) 0.3225(3) 0.040(2) Uani 1 1 d . . . . .
H12 H -0.348534 0.631456 0.341490 0.047 Uiso 1 1 calc R U . . .
C4 C -0.4153(10) 0.7771(3) 0.2765(3) 0.039(2) Uani 1 1 d . . . . .
H4 H -0.537644 0.783784 0.272423 0.047 Uiso 1 1 calc R U . . .
C8 C -0.7565(8) 0.6307(3) 0.2711(3) 0.0287(19) Uani 1 1 d . . . . .
H8 H -0.863250 0.631151 0.253832 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4666(8) 0.9473(3) -0.1097(3) 0.0346(18) Uani 1 1 d D . . . .
C39 C 0.9047(11) 0.8954(4) -0.0490(3) 0.063(3) Uani 1 1 d . . . . .
H39A H 0.835226 0.924310 -0.064885 0.095 Uiso 1 1 calc R U . . .
H39B H 1.007487 0.885777 -0.067939 0.095 Uiso 1 1 calc R U . . .
H39C H 0.943917 0.909776 -0.018818 0.095 Uiso 1 1 calc R U . . .
C11 C -0.5608(10) 0.5854(3) 0.3248(3) 0.042(2) Uani 1 1 d . . . . .
H11 H -0.531069 0.554481 0.344080 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7359(9) 0.9521(3) -0.1589(3) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.9222(10) 1.0282(3) -0.1921(3) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.833250 1.054837 -0.184763 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3004(10) 0.9660(8) -0.0865(4) 0.0346(18) Uani 0.467(9) 1 d D . P A 1
H35A H 0.226727 0.932855 -0.079305 0.042 Uiso 0.467(9) 1 calc R U P A 1
H35B H 0.233118 0.990504 -0.107901 0.042 Uiso 0.467(9) 1 calc R U P A 1
C36 C 0.340(2) 0.9983(7) -0.0414(4) 0.057(4) Uani 0.467(9) 1 d D . P A 1
H36A H 0.439438 0.980575 -0.025336 0.086 Uiso 0.467(9) 1 calc R U P A 1
H36B H 0.236143 0.997591 -0.021215 0.086 Uiso 0.467(9) 1 calc R U P A 1
H36C H 0.370054 1.037292 -0.048837 0.086 Uiso 0.467(9) 1 calc R U P A 1
C36A C 0.2325(16) 1.0150(5) -0.0847(5) 0.057(4) Uani 0.533(9) 1 d D . P A 2
H36D H 0.319622 1.045216 -0.087021 0.086 Uiso 0.533(9) 1 calc R U P A 2
H36E H 0.148661 1.023705 -0.059825 0.086 Uiso 0.533(9) 1 calc R U P A 2
H36F H 0.169201 1.011536 -0.114205 0.086 Uiso 0.533(9) 1 calc R U P A 2
C35A C 0.3266(18) 0.9593(5) -0.0737(5) 0.0346(18) Uani 0.533(9) 1 d D . P A 2
H35C H 0.381579 0.961566 -0.042570 0.042 Uiso 0.533(9) 1 calc R U P A 2
H35D H 0.239713 0.928333 -0.073292 0.042 Uiso 0.533(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.903(5) . ?
Zn1 O4 1.930(5) 4_455 ?
Zn1 N2 2.019(6) 2_675 ?
Zn1 N1 2.027(6) . ?
S2 C28 1.723(7) . ?
S2 C34 1.723(7) . ?
S1 C37 1.717(8) . ?
S1 C18 1.729(7) . ?
F2 C22 1.362(8) . ?
F6 C24 1.365(8) . ?
O2 C1 1.308(8) . ?
F3 C23 1.350(8) . ?
F5 C24 1.355(8) . ?
F1 C22 1.353(7) . ?
C29 C33 1.374(9) . ?
C29 C30 1.390(9) . ?
C29 C28 1.489(9) . ?
O4 C10 1.302(8) . ?
O3 C10 1.223(9) . ?
C17 C40 1.395(9) . ?
C17 C16 1.400(9) . ?
C17 C18 1.457(9) . ?
O1 C1 1.227(7) . ?
F4 C23 1.331(9) . ?
C3 C4 1.365(9) . ?
C3 C2 1.388(9) . ?
C3 H3 0.9500 . ?
C20 C37 1.396(9) . ?
C20 C19 1.413(9) . ?
C20 C21 1.467(10) . ?
N1 C41 1.346(9) . ?
N1 C15 1.358(8) . ?
C1 C2 1.479(10) . ?
C9 C11 1.394(9) . ?
C9 C8 1.400(9) . ?
C9 C10 1.503(11) . ?
C31 N2 1.357(8) . ?
C31 C30 1.378(8) . ?
C31 H31 0.9500 . ?
C26 C34 1.380(9) . ?
C26 C27 1.432(8) . ?
C26 C25 1.448(10) . ?
C22 C21 1.505(9) . ?
C22 C23 1.536(11) . ?
N2 C32 1.330(9) . ?
C41 C40 1.370(10) . ?
C41 H41 0.9500 . ?
C40 H40 0.9500 . ?
C23 C24 1.575(10) . ?
C27 C28 1.366(9) . ?
C27 H27 0.9500 . ?
C6 C12 1.395(10) . ?
C6 C7 1.406(9) . ?
C6 C5 1.467(10) . ?
C18 C19 1.350(9) . ?
C30 H30 0.9500 . ?
C13 C14 1.360(10) . ?
C13 C5 1.427(9) . ?
C13 H13 0.9500 . ?
C2 C14 1.404(10) . ?
C24 C25 1.514(10) . ?
C14 H14 0.9500 . ?
C5 C4 1.385(9) . ?
C15 C16 1.380(9) . ?
C15 H15 0.9500 . ?
C25 C21 1.330(9) . ?
C7 C8 1.376(8) . ?
C7 H7 0.9500 . ?
C16 H16 0.9500 . ?
C32 C33 1.407(10) . ?
C32 H32 0.9500 . ?
C19 H19 0.9500 . ?
C37 C38 1.498(9) . ?
C38 C39 1.506(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C12 C11 1.369(10) . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C34 C35 1.497(3) . ?
C34 C35A 1.513(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C11 H11 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.540(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A C35A 1.540(3) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?

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
_geom_angle_publ_flag
O2 Zn1 O4 113.0(2) . 4_455 ?
O2 Zn1 N2 118.1(2) . 2_675 ?
O4 Zn1 N2 99.2(2) 4_455 2_675 ?
O2 Zn1 N1 110.2(2) . . ?
O4 Zn1 N1 113.3(2) 4_455 . ?
N2 Zn1 N1 102.4(2) 2_675 . ?
C28 S2 C34 92.5(3) . . ?
C37 S1 C18 92.7(4) . . ?
C1 O2 Zn1 115.8(5) . . ?
C33 C29 C30 118.4(7) . . ?
C33 C29 C28 120.9(7) . . ?
C30 C29 C28 120.7(6) . . ?
C10 O4 Zn1 113.0(5) . 4_445 ?
C40 C17 C16 116.0(7) . . ?
C40 C17 C18 122.6(7) . . ?
C16 C17 C18 121.4(7) . . ?
C4 C3 C2 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C37 C20 C19 112.2(7) . . ?
C37 C20 C21 121.1(7) . . ?
C19 C20 C21 126.7(6) . . ?
C41 N1 C15 117.1(7) . . ?
C41 N1 Zn1 123.4(5) . . ?
C15 N1 Zn1 119.5(5) . . ?
O1 C1 O2 122.9(8) . . ?
O1 C1 C2 123.0(8) . . ?
O2 C1 C2 114.0(7) . . ?
C11 C9 C8 118.5(7) . . ?
C11 C9 C10 120.6(7) . . ?
C8 C9 C10 120.6(7) . . ?
N2 C31 C30 122.6(7) . . ?
N2 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
O3 C10 O4 124.6(8) . . ?
O3 C10 C9 120.4(7) . . ?
O4 C10 C9 115.0(7) . . ?
C34 C26 C27 112.1(7) . . ?
C34 C26 C25 123.7(7) . . ?
C27 C26 C25 124.1(7) . . ?
F1 C22 F2 106.0(6) . . ?
F1 C22 C21 113.9(6) . . ?
F2 C22 C21 110.5(6) . . ?
F1 C22 C23 110.8(6) . . ?
F2 C22 C23 109.6(6) . . ?
C21 C22 C23 106.0(6) . . ?
C32 N2 C31 117.5(6) . . ?
C32 N2 Zn1 121.2(5) . 2_674 ?
C31 N2 Zn1 120.9(5) . 2_674 ?
N1 C41 C40 123.1(8) . . ?
N1 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
C41 C40 C17 120.8(7) . . ?
C41 C40 H40 119.6 . . ?
C17 C40 H40 119.6 . . ?
F4 C23 F3 109.7(7) . . ?
F4 C23 C22 113.8(7) . . ?
F3 C23 C22 109.4(7) . . ?
F4 C23 C24 113.3(7) . . ?
F3 C23 C24 108.2(7) . . ?
C22 C23 C24 102.1(6) . . ?
C28 C27 C26 113.2(7) . . ?
C28 C27 H27 123.4 . . ?
C26 C27 H27 123.4 . . ?
C12 C6 C7 116.6(7) . . ?
C12 C6 C5 122.8(7) . . ?
C7 C6 C5 120.7(7) . . ?
C19 C18 C17 129.7(6) . . ?
C19 C18 S1 110.7(5) . . ?
C17 C18 S1 119.6(5) . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C14 C13 C5 121.3(8) . . ?
C14 C13 H13 119.3 . . ?
C5 C13 H13 119.3 . . ?
C3 C2 C14 117.7(7) . . ?
C3 C2 C1 122.4(7) . . ?
C14 C2 C1 119.9(7) . . ?
F5 C24 F6 106.4(6) . . ?
F5 C24 C25 114.1(7) . . ?
F6 C24 C25 112.8(6) . . ?
F5 C24 C23 110.7(6) . . ?
F6 C24 C23 108.3(6) . . ?
C25 C24 C23 104.5(6) . . ?
C13 C14 C2 121.0(7) . . ?
C13 C14 H14 119.5 . . ?
C2 C14 H14 119.5 . . ?
C4 C5 C13 116.3(7) . . ?
C4 C5 C6 122.3(7) . . ?
C13 C5 C6 121.4(7) . . ?
N1 C15 C16 122.4(7) . . ?
N1 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C21 C25 C26 130.9(7) . . ?
C21 C25 C24 110.5(7) . . ?
C26 C25 C24 118.5(6) . . ?
C8 C7 C6 121.7(7) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C15 C16 C17 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
N2 C32 C33 123.1(7) . . ?
N2 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C18 C19 C20 114.1(6) . . ?
C18 C19 H19 122.9 . . ?
C20 C19 H19 122.9 . . ?
C20 C37 C38 129.4(7) . . ?
C20 C37 S1 110.2(5) . . ?
C38 C37 S1 120.2(5) . . ?
C37 C38 C39 112.8(7) . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C25 C21 C20 127.9(7) . . ?
C25 C21 C22 111.7(7) . . ?
C20 C21 C22 120.3(6) . . ?
C11 C12 C6 122.4(7) . . ?
C11 C12 H12 118.8 . . ?
C6 C12 H12 118.8 . . ?
C3 C4 C5 122.4(7) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C7 C8 C9 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C26 C34 C35 131.5(9) . . ?
C26 C34 C35A 126.8(8) . . ?
C26 C34 S2 111.1(5) . . ?
C35 C34 S2 116.4(9) . . ?
C35A C34 S2 121.6(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C12 C11 C9 120.3(7) . . ?
C12 C11 H11 119.8 . . ?
C9 C11 H11 119.8 . . ?
C27 C28 C29 129.3(7) . . ?
C27 C28 S2 111.1(5) . . ?
C29 C28 S2 119.5(6) . . ?
C29 C33 C32 118.8(7) . . ?
C29 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C34 C35 C36 111.1(3) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C34 C35A C36A 110.3(8) . . ?
C34 C35A H35C 109.6 . . ?
C36A C35A H35C 109.6 . . ?
C34 C35A H35D 109.6 . . ?
C36A C35A H35D 109.6 . . ?
H35C C35A H35D 108.1 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C1 O1 14.1(13) . . . . ?
Zn1 O2 C1 C2 -164.1(6) . . . . ?
Zn1 O4 C10 O3 -8.6(10) 4_445 . . . ?
Zn1 O4 C10 C9 170.2(5) 4_445 . . . ?
C11 C9 C10 O3 2.1(12) . . . . ?
C8 C9 C10 O3 176.6(7) . . . . ?
C11 C9 C10 O4 -176.8(6) . . . . ?
C8 C9 C10 O4 -2.4(11) . . . . ?
C30 C31 N2 C32 -1.2(10) . . . . ?
C30 C31 N2 Zn1 -173.8(5) . . . 2_674 ?
C15 N1 C41 C40 -0.1(12) . . . . ?
Zn1 N1 C41 C40 -179.7(6) . . . . ?
N1 C41 C40 C17 0.6(13) . . . . ?
C16 C17 C40 C41 -0.2(11) . . . . ?
C18 C17 C40 C41 177.0(7) . . . . ?
F1 C22 C23 F4 -93.6(7) . . . . ?
F2 C22 C23 F4 23.1(9) . . . . ?
C21 C22 C23 F4 142.3(6) . . . . ?
F1 C22 C23 F3 29.5(9) . . . . ?
F2 C22 C23 F3 146.2(6) . . . . ?
C21 C22 C23 F3 -94.5(7) . . . . ?
F1 C22 C23 C24 144.0(6) . . . . ?
F2 C22 C23 C24 -99.3(7) . . . . ?
C21 C22 C23 C24 20.0(7) . . . . ?
C34 C26 C27 C28 0.1(9) . . . . ?
C25 C26 C27 C28 -176.8(7) . . . . ?
C40 C17 C18 C19 -172.6(7) . . . . ?
C16 C17 C18 C19 4.5(12) . . . . ?
C40 C17 C18 S1 6.1(10) . . . . ?
C16 C17 C18 S1 -176.9(6) . . . . ?
C37 S1 C18 C19 -0.3(6) . . . . ?
C37 S1 C18 C17 -179.2(6) . . . . ?
N2 C31 C30 C29 1.8(11) . . . . ?
C33 C29 C30 C31 -0.3(11) . . . . ?
C28 C29 C30 C31 -180.0(6) . . . . ?
C4 C3 C2 C14 0.6(12) . . . . ?
C4 C3 C2 C1 177.8(8) . . . . ?
O1 C1 C2 C3 -169.4(9) . . . . ?
O2 C1 C2 C3 8.8(12) . . . . ?
O1 C1 C2 C14 7.8(14) . . . . ?
O2 C1 C2 C14 -174.0(7) . . . . ?
F4 C23 C24 F5 91.4(8) . . . . ?
F3 C23 C24 F5 -30.5(9) . . . . ?
C22 C23 C24 F5 -145.9(6) . . . . ?
F4 C23 C24 F6 -24.9(9) . . . . ?
F3 C23 C24 F6 -146.8(6) . . . . ?
C22 C23 C24 F6 97.8(7) . . . . ?
F4 C23 C24 C25 -145.3(7) . . . . ?
F3 C23 C24 C25 92.8(7) . . . . ?
C22 C23 C24 C25 -22.6(7) . . . . ?
C5 C13 C14 C2 2.3(13) . . . . ?
C3 C2 C14 C13 -1.7(12) . . . . ?
C1 C2 C14 C13 -179.0(8) . . . . ?
C14 C13 C5 C4 -1.7(12) . . . . ?
C14 C13 C5 C6 177.6(8) . . . . ?
C12 C6 C5 C4 -151.9(8) . . . . ?
C7 C6 C5 C4 28.5(11) . . . . ?
C12 C6 C5 C13 28.8(12) . . . . ?
C7 C6 C5 C13 -150.7(8) . . . . ?
C41 N1 C15 C16 -0.8(12) . . . . ?
Zn1 N1 C15 C16 178.7(6) . . . . ?
C34 C26 C25 C21 -56.4(12) . . . . ?
C27 C26 C25 C21 120.2(9) . . . . ?
C34 C26 C25 C24 129.2(8) . . . . ?
C27 C26 C25 C24 -54.2(10) . . . . ?
F5 C24 C25 C21 139.1(7) . . . . ?
F6 C24 C25 C21 -99.3(8) . . . . ?
C23 C24 C25 C21 18.1(8) . . . . ?
F5 C24 C25 C26 -45.4(9) . . . . ?
F6 C24 C25 C26 76.1(8) . . . . ?
C23 C24 C25 C26 -166.5(6) . . . . ?
C12 C6 C7 C8 -2.6(11) . . . . ?
C5 C6 C7 C8 177.0(7) . . . . ?
N1 C15 C16 C17 1.3(13) . . . . ?
C40 C17 C16 C15 -0.7(12) . . . . ?
C18 C17 C16 C15 -178.0(7) . . . . ?
C31 N2 C32 C33 -0.9(11) . . . . ?
Zn1 N2 C32 C33 171.6(6) 2_674 . . . ?
C17 C18 C19 C20 177.7(7) . . . . ?
S1 C18 C19 C20 -1.0(8) . . . . ?
C37 C20 C19 C18 2.2(9) . . . . ?
C21 C20 C19 C18 -178.3(7) . . . . ?
C19 C20 C37 C38 172.9(7) . . . . ?
C21 C20 C37 C38 -6.6(12) . . . . ?
C19 C20 C37 S1 -2.3(8) . . . . ?
C21 C20 C37 S1 178.2(5) . . . . ?
C18 S1 C37 C20 1.5(6) . . . . ?
C18 S1 C37 C38 -174.3(6) . . . . ?
C20 C37 C38 C39 126.9(9) . . . . ?
S1 C37 C38 C39 -58.3(9) . . . . ?
C26 C25 C21 C20 -2.4(14) . . . . ?
C24 C25 C21 C20 172.3(7) . . . . ?
C26 C25 C21 C22 -180.0(7) . . . . ?
C24 C25 C21 C22 -5.2(9) . . . . ?
C37 C20 C21 C25 -56.3(12) . . . . ?
C19 C20 C21 C25 124.2(9) . . . . ?
C37 C20 C21 C22 121.0(8) . . . . ?
C19 C20 C21 C22 -58.4(10) . . . . ?
F1 C22 C21 C25 -132.3(7) . . . . ?
F2 C22 C21 C25 108.5(7) . . . . ?
C23 C22 C21 C25 -10.2(9) . . . . ?
F1 C22 C21 C20 50.0(9) . . . . ?
F2 C22 C21 C20 -69.3(9) . . . . ?
C23 C22 C21 C20 172.0(6) . . . . ?
C7 C6 C12 C11 4.2(11) . . . . ?
C5 C6 C12 C11 -175.4(7) . . . . ?
C2 C3 C4 C5 0.0(13) . . . . ?
C13 C5 C4 C3 0.5(12) . . . . ?
C6 C5 C4 C3 -178.7(8) . . . . ?
C6 C7 C8 C9 -0.2(12) . . . . ?
C11 C9 C8 C7 1.6(11) . . . . ?
C10 C9 C8 C7 -173.0(7) . . . . ?
C27 C26 C34 C35 168.7(9) . . . . ?
C25 C26 C34 C35 -14.4(13) . . . . ?
C27 C26 C34 C35A -170.0(8) . . . . ?
C25 C26 C34 C35A 7.0(13) . . . . ?
C27 C26 C34 S2 1.1(8) . . . . ?
C25 C26 C34 S2 178.1(6) . . . . ?
C28 S2 C34 C26 -1.6(6) . . . . ?
C28 S2 C34 C35 -171.2(6) . . . . ?
C28 S2 C34 C35A 170.1(8) . . . . ?
C6 C12 C11 C9 -2.9(12) . . . . ?
C8 C9 C11 C12 0.0(11) . . . . ?
C10 C9 C11 C12 174.5(7) . . . . ?
C26 C27 C28 C29 174.8(7) . . . . ?
C26 C27 C28 S2 -1.3(8) . . . . ?
C33 C29 C28 C27 168.1(8) . . . . ?
C30 C29 C28 C27 -12.2(12) . . . . ?
C33 C29 C28 S2 -16.1(10) . . . . ?
C30 C29 C28 S2 163.6(6) . . . . ?
C34 S2 C28 C27 1.7(6) . . . . ?
C34 S2 C28 C29 -174.9(6) . . . . ?
C30 C29 C33 C32 -1.7(11) . . . . ?
C28 C29 C33 C32 178.0(7) . . . . ?
N2 C32 C33 C29 2.4(12) . . . . ?
C26 C34 C35 C36 127.0(13) . . . . ?
S2 C34 C35 C36 -66.0(15) . . . . ?
C26 C34 C35A C36A -148.4(11) . . . . ?
S2 C34 C35A C36A 41.3(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C31 H31 O4 0.95 2.55 3.115(8) 118.5 3_765
C32 H32 O1 0.95 2.38 3.168(9) 139.5 2_674

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.060

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF3_apohost
_database_code_depnum_ccdc_archive 'CCDC 1566327'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            DMOF3_apohost'
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H35 F6 N2 O10 S2 Zn2'
_chemical_formula_sum            'C55 H35 F6 N2 O10 S2 Zn2'
_chemical_formula_weight         1192.71

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.426(3)
_cell_length_b                   13.645(3)
_cell_length_c                   17.046(4)
_cell_angle_alpha                90.202(3)
_cell_angle_beta                 91.831(3)
_cell_angle_gamma                114.465(3)
_cell_volume                     2840.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.1695
_cell_measurement_theta_max      24.7

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1210
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.994
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8245
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56982
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.790
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13794
_reflns_number_gt                8592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The authors acknowledge the presence of an a-alert assosciated with
solvent accessible voids as illustrated by the SCD for DMOF3 and TGA.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1313P)²+9.2561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13794
_refine_ls_number_parameters     635
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2674
_refine_ls_wR_factor_gt          0.2489
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.03341(5) 1.02028(5) 0.78808(4) 0.03376(19) Uani 1 1 d . . . . .
Zn2 Zn 0.87733(6) 0.93801(5) 0.62518(4) 0.03471(19) Uani 1 1 d . . . . .
S1 S 0.19485(14) 0.87797(13) 0.17523(10) 0.0441(4) Uani 1 1 d . . . . .
S2 S 0.58223(14) 0.84870(14) 0.24693(10) 0.0480(4) Uani 1 1 d . . . . .
O6 O 0.8782(3) 0.9152(3) 0.8112(2) 0.0351(9) Uani 1 1 d . . . . .
O4 O 0.9856(4) 1.0812(3) 0.5662(3) 0.0444(10) Uani 1 1 d . . . . .
O5 O 0.9624(4) 1.0869(3) 0.6918(3) 0.0407(10) Uani 1 1 d . . . . .
O10 O 0.0551(3) 0.1579(3) 0.8593(2) 0.0349(9) Uani 1 1 d . . . . .
O9 O 0.1835(3) 0.1595(3) 0.7823(2) 0.0377(9) Uani 1 1 d . . . . .
F5 F 0.2536(4) 0.4579(4) 0.3278(3) 0.0749(14) Uani 1 1 d . . . . .
O1 O 1.0811(4) 1.9361(3) 0.7102(2) 0.0414(10) Uani 1 1 d . . . . .
N1 N 0.0867(5) 0.9523(4) -0.1152(3) 0.0511(9) Uani 1 1 d . . . . .
O2 O 0.9495(4) 1.8397(3) 0.6235(2) 0.0391(9) Uani 1 1 d . . . . .
O7 O 0.7650(3) 0.8805(3) 0.7060(2) 0.0390(9) Uani 1 1 d . . . . .
F3 F 0.2061(5) 0.3825(4) 0.1312(3) 0.0733(13) Uani 1 1 d . . . . .
F1 F 0.0748(4) 0.4674(3) 0.1091(3) 0.0698(13) Uani 1 1 d . . . . .
C41 C 0.1651(5) 0.7109(5) 0.0952(4) 0.0408(14) Uani 1 1 d . . . . .
H41 H 0.147426 0.659828 0.053235 0.049 Uiso 1 1 calc R U . . .
F4 F 0.1102(4) 0.3178(3) 0.2345(3) 0.0698(13) Uani 1 1 d . . . . .
C55 C 0.7962(5) 0.9311(5) 0.4624(4) 0.0403(13) Uani 1 1 d . . . . .
H55 H 0.868147 0.985310 0.456885 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4049(6) 0.6785(5) 0.2501(4) 0.0455(15) Uani 1 1 d . . . . .
C42 C 0.1629(5) 0.8092(5) 0.0874(4) 0.0393(13) Uani 1 1 d . . . . .
O8 O 0.4258(4) 0.6151(3) 0.9537(3) 0.0525(12) Uani 1 1 d . . . . .
F6 F 0.3592(4) 0.4487(4) 0.2385(3) 0.0758(14) Uani 1 1 d . . . . .
C18 C 0.4967(6) 0.7141(5) 0.8388(4) 0.0523(17) Uani 1 1 d . . . . .
H18 H 0.424193 0.692215 0.817653 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7848(4) 0.8740(4) 0.7773(3) 0.0307(11) Uani 1 1 d . . . . .
C10 C 1.0036(5) 1.1338(4) 0.6290(4) 0.0369(13) Uani 1 1 d . . . . .
N2 N 0.7684(4) 0.8923(4) 0.5332(3) 0.0441(12) Uani 1 1 d . . . . .
C33 C 0.4558(6) 0.6905(5) 0.3248(4) 0.0478(16) Uani 1 1 d . . . . .
H33 H 0.425746 0.640580 0.365519 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3974(5) 0.4661(5) 0.8666(4) 0.0422(14) Uani 1 1 d . . . . .
H21 H 0.470016 0.500764 0.848915 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3607(5) 0.5154(4) 0.9212(3) 0.0388(13) Uani 1 1 d . . . . .
C43 C 0.1377(7) 0.8570(5) 0.0172(4) 0.0606(12) Uani 1 1 d . . . . .
C35 C 0.2996(5) 0.5906(5) 0.2288(4) 0.0423(14) Uani 1 1 d . . . . .
C24 C 0.1502(5) 0.2043(4) 0.8330(3) 0.0329(12) Uani 1 1 d . . . . .
C13 C 1.2473(7) 1.7417(5) 0.6713(7) 0.0768(14) Uani 1 1 d . . . . .
H13 H 1.319775 1.760446 0.691532 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3275(5) 0.3643(4) 0.8369(4) 0.0369(12) Uani 1 1 d . . . . .
H22 H 0.351586 0.330118 0.797792 0.044 Uiso 1 1 calc R U . . .
C47 C 0.1370(6) 0.9563(5) 0.0203(4) 0.0511(9) Uani 1 1 d . . . . .
H47 H 0.152531 0.995464 0.068693 0.061 Uiso 1 1 calc R U . . .
F2 F 0.0377(4) 0.4662(4) 0.2311(3) 0.0717(13) Uani 1 1 d . . . . .
C31 C 0.6246(6) 0.8190(7) 0.4029(5) 0.0635(13) Uani 1 1 d . . . . .
C46 C 0.1137(6) 1.0001(5) -0.0467(4) 0.0511(9) Uani 1 1 d . . . . .
H46 H 0.117763 1.071080 -0.042606 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2236(5) 0.3139(4) 0.8646(3) 0.0318(11) Uani 1 1 d . . . . .
C27 C 0.6185(5) 0.7131(5) 0.9437(4) 0.0399(13) Uani 1 1 d . . . . .
H27 H 0.629800 0.689759 0.994299 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1870(5) 0.3638(5) 0.9203(4) 0.0396(13) Uani 1 1 d . . . . .
H25 H 0.114768 0.328836 0.938572 0.048 Uiso 1 1 calc R U . . .
C40 C 0.1964(5) 0.6920(5) 0.1722(4) 0.0419(14) Uani 1 1 d . . . . .
C17 C 0.5861(5) 0.7800(5) 0.7947(4) 0.0457(15) Uani 1 1 d . . . . .
H17 H 0.574413 0.802465 0.743885 0.055 Uiso 1 1 calc R U . . .
C56 C 0.4648(6) 0.7592(6) 0.1991(3) 0.0490(16) Uani 1 1 d D . . . .
C19 C 0.5130(5) 0.6819(5) 0.9106(4) 0.0426(14) Uani 1 1 d . . . . .
C48 C 0.2134(5) 0.7757(5) 0.2231(4) 0.0411(14) Uani 1 1 d . . . . .
C2 C 1.0936(5) 1.7861(4) 0.6502(4) 0.0428(14) Uani 1 1 d . . . . .
C3 C 1.0391(6) 1.6884(5) 0.6094(4) 0.0481(16) Uani 1 1 d . . . . .
H3 H 0.967266 1.668967 0.587625 0.058 Uiso 1 1 calc R U . . .
C28 C 0.7055(5) 0.7787(4) 0.9008(3) 0.0365(13) Uani 1 1 d . . . . .
H28 H 0.777680 0.802154 0.922896 0.044 Uiso 1 1 calc R U . . .
C9 C 1.0704(6) 1.2526(5) 0.6288(4) 0.0449(9) Uani 1 1 d . . . . .
C1 C 1.0373(5) 1.8595(4) 0.6625(3) 0.0380(13) Uani 1 1 d . . . . .
C4 C 1.0916(6) 1.6198(5) 0.6010(5) 0.0581(19) Uani 1 1 d . . . . .
H4 H 1.055267 1.553306 0.573072 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1209(6) 0.4850(5) 0.1826(4) 0.0496(16) Uani 1 1 d . . . . .
O3 O 1.2501(5) 1.5827(4) 0.6215(4) 0.0768(14) Uani 1 1 d . . . . .
C26 C 0.2566(5) 0.4656(5) 0.9494(4) 0.0437(15) Uani 1 1 d . . . . .
H26 H 0.232705 0.500308 0.988188 0.052 Uiso 1 1 calc R U . . .
C11 C 1.0716(6) 1.3146(5) 0.6935(4) 0.0449(9) Uani 1 1 d . . . . .
H11 H 1.032600 1.281451 0.738675 0.054 Uiso 1 1 calc R U . . .
C39 C 0.2115(5) 0.5957(5) 0.1938(4) 0.0422(14) Uani 1 1 d . . . . .
C12 C 1.1307(6) 1.4268(5) 0.6920(5) 0.0592(11) Uani 1 1 d . . . . .
H12 H 1.132690 1.471255 0.735577 0.071 Uiso 1 1 calc R U . . .
C54 C 0.7301(5) 0.8995(5) 0.3974(4) 0.0424(14) Uani 1 1 d . . . . .
H54 H 0.755196 0.931682 0.348369 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2773(6) 0.4766(6) 0.2501(4) 0.0533(17) Uani 1 1 d . . . . .
C14 C 1.1962(7) 1.8119(5) 0.6821(6) 0.070(2) Uani 1 1 d . . . . .
H14 H 1.232824 1.877103 0.711479 0.084 Uiso 1 1 calc R U . . .
C8 C 1.1275(6) 1.2988(5) 0.5629(4) 0.0449(9) Uani 1 1 d . . . . .
H8 H 1.125493 1.255196 0.518787 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5509(6) 0.7785(6) 0.3341(4) 0.0468(15) Uani 1 1 d . . . . .
C6 C 1.1867(6) 1.4707(5) 0.6237(5) 0.0592(11) Uani 1 1 d . . . . .
C30 C 0.5969(6) 0.7758(7) 0.4769(4) 0.0635(13) Uani 1 1 d . . . . .
H30 H 0.526586 0.719513 0.483943 0.076 Uiso 1 1 calc R U . . .
C5 C 1.1922(7) 1.6464(5) 0.6317(7) 0.0768(14) Uani 1 1 d . . . . .
C29 C 0.6680(6) 0.8124(7) 0.5387(5) 0.0635(13) Uani 1 1 d . . . . .
H29 H 0.646410 0.780372 0.588238 0.076 Uiso 1 1 calc R U . . .
C7 C 1.1879(6) 1.4097(5) 0.5617(5) 0.0592(11) Uani 1 1 d . . . . .
H7 H 1.229589 1.442307 0.517474 0.071 Uiso 1 1 calc R U . . .
C44 C 0.1093(7) 0.8049(5) -0.0540(4) 0.0606(12) Uani 1 1 d . . . . .
H44 H 0.106266 0.734465 -0.059660 0.073 Uiso 1 1 calc R U . . .
C45 C 0.0849(7) 0.8540(5) -0.1175(4) 0.0606(12) Uani 1 1 d . . . . .
H45 H 0.065490 0.815282 -0.166123 0.073 Uiso 1 1 calc R U . . .
C53 C 0.4474(18) 0.781(2) 0.1149(6) 0.065(3) Uani 0.53(3) 1 d D . P A 1
H53 H 0.380221 0.740414 0.087040 0.078 Uiso 0.53(3) 1 calc R U P A 1
C16 C 0.6905(5) 0.8113(4) 0.8262(3) 0.0342(12) Uani 1 1 d . . . . .
C49 C 0.2364(7) 0.7856(6) 0.3100(4) 0.0544(18) Uani 1 1 d . . . . .
H49A H 0.168866 0.777368 0.336457 0.065 Uiso 1 1 calc R U . . .
H49B H 0.255235 0.725782 0.326965 0.065 Uiso 1 1 calc R U . . .
C37 C 0.1739(7) 0.4086(6) 0.2003(5) 0.0544(17) Uani 1 1 d . . . . .
C50 C 0.3271(9) 0.8898(7) 0.3366(5) 0.081(3) Uani 1 1 d . . . . .
H50A H 0.337235 0.890268 0.393816 0.121 Uiso 1 1 calc R U . . .
H50B H 0.394920 0.897900 0.311955 0.121 Uiso 1 1 calc R U . . .
H50C H 0.308424 0.949562 0.321462 0.121 Uiso 1 1 calc R U . . .
C52 C 0.5402(19) 0.8693(13) 0.0764(9) 0.062(6) Uani 0.53(3) 1 d D . P A 1
H52A H 0.518711 0.875567 0.021777 0.093 Uiso 0.53(3) 1 calc R U P A 1
H52B H 0.557926 0.937572 0.104596 0.093 Uiso 0.53(3) 1 calc R U P A 1
H52C H 0.604500 0.852624 0.077607 0.093 Uiso 0.53(3) 1 calc R U P A 1
C51 C 0.4640(18) 0.8708(12) 0.0833(10) 0.057(6) Uani 0.47(3) 1 d D . P A 2
H51A H 0.451300 0.867487 0.026259 0.085 Uiso 0.47(3) 1 calc R U P A 2
H51B H 0.412526 0.894117 0.108357 0.085 Uiso 0.47(3) 1 calc R U P A 2
H51C H 0.539179 0.922212 0.096604 0.085 Uiso 0.47(3) 1 calc R U P A 2
C53A C 0.447(2) 0.7614(13) 0.1121(5) 0.065(3) Uani 0.47(3) 1 d D . P A 2
H53A H 0.427063 0.699877 0.078613 0.078 Uiso 0.47(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 2.034(4) . ?
Zn1 O1 2.036(4) 1_545 ?
Zn1 O9 2.127(4) 1_665 ?
Zn1 N1 2.139(6) 1_656 ?
Zn1 O10 2.143(4) 1_665 ?
Zn1 O5 2.248(4) . ?
Zn1 C24 2.449(5) 1_665 ?
Zn2 O2 1.954(4) 1_545 ?
Zn2 O7 1.987(4) . ?
Zn2 N2 2.019(5) . ?
Zn2 O4 2.166(4) . ?
Zn2 O5 2.169(4) . ?
Zn2 C10 2.501(6) . ?
S1 C42 1.709(6) . ?
S1 C48 1.720(6) . ?
S2 C56 1.720(7) . ?
S2 C32 1.737(7) . ?
O6 C15 1.261(7) . ?
O4 C10 1.246(7) . ?
O5 C10 1.269(7) . ?
O10 C24 1.265(7) . ?
O9 C24 1.253(7) . ?
F5 C36 1.371(8) . ?
O1 C1 1.247(7) . ?
N1 C46 1.300(8) . ?
N1 C45 1.332(8) . ?
O2 C1 1.260(7) . ?
O7 C15 1.247(7) . ?
F3 C37 1.363(9) . ?
F1 C38 1.356(8) . ?
C41 C42 1.360(8) . ?
C41 C40 1.422(9) . ?
C41 H41 0.9500 . ?
F4 C37 1.329(8) . ?
C55 N2 1.322(8) . ?
C55 C54 1.349(9) . ?
C55 H55 0.9500 . ?
C34 C56 1.390(10) . ?
C34 C33 1.403(9) . ?
C34 C35 1.459(9) . ?
C42 C43 1.461(9) . ?
O8 C20 1.379(7) . ?
O8 C19 1.385(8) . ?
F6 C36 1.324(9) . ?
C18 C19 1.343(10) . ?
C18 C17 1.408(9) . ?
C18 H18 0.9500 . ?
C15 C16 1.485(8) . ?
C10 C9 1.493(8) . ?
N2 C29 1.344(9) . ?
C33 C32 1.346(9) . ?
C33 H33 0.9500 . ?
C21 C20 1.364(9) . ?
C21 C22 1.397(8) . ?
C21 H21 0.9500 . ?
C20 C26 1.380(9) . ?
C43 C47 1.360(9) . ?
C43 C44 1.365(9) . ?
C35 C39 1.335(9) . ?
C35 C36 1.506(9) . ?
C24 C23 1.496(7) . ?
C13 C5 1.363(11) . ?
C13 C14 1.405(11) . ?
C13 H13 0.9500 . ?
C22 C23 1.376(8) . ?
C22 H22 0.9500 . ?
C47 C46 1.378(9) . ?
C47 H47 0.9500 . ?
F2 C38 1.348(9) . ?
C31 C30 1.389(10) . ?
C31 C54 1.394(10) . ?
C31 C32 1.459(10) . ?
C46 H46 0.9500 . ?
C23 C25 1.380(8) . ?
C27 C28 1.376(9) . ?
C27 C19 1.397(9) . ?
C27 H27 0.9500 . ?
C25 C26 1.393(8) . ?
C25 H25 0.9500 . ?
C40 C48 1.369(9) . ?
C40 C39 1.457(8) . ?
C17 C16 1.375(8) . ?
C17 H17 0.9500 . ?
C56 C53A 1.496(2) . ?
C56 C53 1.496(2) . ?
C48 C49 1.498(9) . ?
C2 C14 1.366(10) . ?
C2 C3 1.396(8) . ?
C2 C1 1.501(9) . ?
C3 C4 1.396(10) . ?
C3 H3 0.9500 . ?
C28 C16 1.384(8) . ?
C28 H28 0.9500 . ?
C9 C8 1.381(10) . ?
C9 C11 1.384(9) . ?
C4 C5 1.333(12) . ?
C4 H4 0.9500 . ?
C38 C39 1.504(9) . ?
C38 C37 1.511(10) . ?
O3 C5 1.400(10) . ?
O3 C6 1.410(8) . ?
C26 H26 0.9500 . ?
C11 C12 1.403(8) . ?
C11 H11 0.9500 . ?
C12 C6 1.402(12) . ?
C12 H12 0.9500 . ?
C54 H54 0.9500 . ?
C36 C37 1.537(11) . ?
C14 H14 0.9500 . ?
C8 C7 1.391(9) . ?
C8 H8 0.9500 . ?
C6 C7 1.348(11) . ?
C30 C29 1.344(10) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C7 H7 0.9500 . ?
C44 C45 1.376(10) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C53 C52 1.501(2) . ?
C53 H53 0.9500 . ?
C49 C50 1.495(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 C53A 1.501(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53A H53A 0.9500 . ?

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
_geom_angle_publ_flag
O6 Zn1 O1 102.91(16) . 1_545 ?
O6 Zn1 O9 164.18(16) . 1_665 ?
O1 Zn1 O9 92.76(16) 1_545 1_665 ?
O6 Zn1 N1 87.1(2) . 1_656 ?
O1 Zn1 N1 91.0(2) 1_545 1_656 ?
O9 Zn1 N1 94.9(2) 1_665 1_656 ?
O6 Zn1 O10 102.54(16) . 1_665 ?
O1 Zn1 O10 154.55(16) 1_545 1_665 ?
O9 Zn1 O10 61.81(15) 1_665 1_665 ?
N1 Zn1 O10 90.31(18) 1_656 1_665 ?
O6 Zn1 O5 88.14(16) . . ?
O1 Zn1 O5 92.27(16) 1_545 . ?
O9 Zn1 O5 89.11(16) 1_665 . ?
N1 Zn1 O5 174.7(2) 1_656 . ?
O10 Zn1 O5 88.48(15) 1_665 . ?
O6 Zn1 C24 133.60(19) . 1_665 ?
O1 Zn1 C24 123.48(19) 1_545 1_665 ?
O9 Zn1 C24 30.76(18) 1_665 1_665 ?
N1 Zn1 C24 92.15(19) 1_656 1_665 ?
O10 Zn1 C24 31.07(18) 1_665 1_665 ?
O5 Zn1 C24 89.49(16) . 1_665 ?
O2 Zn2 O7 105.08(17) 1_545 . ?
O2 Zn2 N2 105.6(2) 1_545 . ?
O7 Zn2 N2 94.9(2) . . ?
O2 Zn2 O4 105.49(18) 1_545 . ?
O7 Zn2 O4 145.35(17) . . ?
N2 Zn2 O4 92.30(19) . . ?
O2 Zn2 O5 116.04(17) 1_545 . ?
O7 Zn2 O5 91.54(17) . . ?
N2 Zn2 O5 134.49(19) . . ?
O4 Zn2 O5 60.34(16) . . ?
O2 Zn2 C10 115.08(19) 1_545 . ?
O7 Zn2 C10 119.3(2) . . ?
N2 Zn2 C10 114.4(2) . . ?
O4 Zn2 C10 29.89(18) . . ?
O5 Zn2 C10 30.48(18) . . ?
C42 S1 C48 93.0(3) . . ?
C56 S2 C32 92.9(3) . . ?
C15 O6 Zn1 139.1(4) . . ?
C10 O4 Zn2 90.1(4) . . ?
C10 O5 Zn2 89.4(3) . . ?
C10 O5 Zn1 130.7(4) . . ?
Zn2 O5 Zn1 97.43(15) . . ?
C24 O10 Zn1 88.0(3) . 1_445 ?
C24 O9 Zn1 89.0(3) . 1_445 ?
C1 O1 Zn1 137.9(5) . 1_565 ?
C46 N1 C45 114.3(6) . . ?
C46 N1 Zn1 122.2(4) . 1_454 ?
C45 N1 Zn1 123.2(5) . 1_454 ?
C1 O2 Zn2 121.6(4) . 1_565 ?
C15 O7 Zn2 125.1(4) . . ?
C42 C41 C40 113.5(5) . . ?
C42 C41 H41 123.2 . . ?
C40 C41 H41 123.2 . . ?
N2 C55 C54 124.8(6) . . ?
N2 C55 H55 117.6 . . ?
C54 C55 H55 117.6 . . ?
C56 C34 C33 113.0(6) . . ?
C56 C34 C35 123.9(6) . . ?
C33 C34 C35 123.2(6) . . ?
C41 C42 C43 128.7(6) . . ?
C41 C42 S1 110.6(5) . . ?
C43 C42 S1 120.7(4) . . ?
C20 O8 C19 117.0(5) . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O7 C15 O6 125.6(5) . . ?
O7 C15 C16 117.2(5) . . ?
O6 C15 C16 117.2(5) . . ?
O4 C10 O5 120.0(5) . . ?
O4 C10 C9 119.3(6) . . ?
O5 C10 C9 120.6(6) . . ?
O4 C10 Zn2 60.0(3) . . ?
O5 C10 Zn2 60.1(3) . . ?
C9 C10 Zn2 174.8(4) . . ?
C55 N2 C29 116.3(6) . . ?
C55 N2 Zn2 121.5(4) . . ?
C29 N2 Zn2 121.8(4) . . ?
C32 C33 C34 114.5(6) . . ?
C32 C33 H33 122.7 . . ?
C34 C33 H33 122.7 . . ?
C20 C21 C22 119.5(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C20 O8 122.5(6) . . ?
C21 C20 C26 121.4(5) . . ?
O8 C20 C26 116.0(5) . . ?
C47 C43 C44 115.7(6) . . ?
C47 C43 C42 121.0(6) . . ?
C44 C43 C42 123.3(6) . . ?
C39 C35 C34 128.6(6) . . ?
C39 C35 C36 111.0(6) . . ?
C34 C35 C36 120.4(6) . . ?
O9 C24 O10 121.2(5) . . ?
O9 C24 C23 120.1(5) . . ?
O10 C24 C23 118.7(5) . . ?
O9 C24 Zn1 60.3(3) . 1_445 ?
O10 C24 Zn1 61.0(3) . 1_445 ?
C23 C24 Zn1 176.6(4) . 1_445 ?
C5 C13 C14 119.5(8) . . ?
C5 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C43 C47 C46 120.0(6) . . ?
C43 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C30 C31 C54 115.7(6) . . ?
C30 C31 C32 122.4(7) . . ?
C54 C31 C32 121.8(7) . . ?
N1 C46 C47 125.5(6) . . ?
N1 C46 H46 117.3 . . ?
C47 C46 H46 117.3 . . ?
C22 C23 C25 120.7(5) . . ?
C22 C23 C24 118.9(5) . . ?
C25 C23 C24 120.3(5) . . ?
C28 C27 C19 118.0(6) . . ?
C28 C27 H27 121.0 . . ?
C19 C27 H27 121.0 . . ?
C23 C25 C26 119.6(6) . . ?
C23 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C48 C40 C41 112.4(5) . . ?
C48 C40 C39 123.9(6) . . ?
C41 C40 C39 123.7(6) . . ?
C16 C17 C18 119.1(6) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C34 C56 C53A 127.5(10) . . ?
C34 C56 C53 133.4(10) . . ?
C34 C56 S2 109.6(4) . . ?
C53A C56 S2 121.9(11) . . ?
C53 C56 S2 117.0(9) . . ?
C18 C19 O8 121.0(6) . . ?
C18 C19 C27 121.2(6) . . ?
O8 C19 C27 117.8(6) . . ?
C40 C48 C49 130.3(6) . . ?
C40 C48 S1 110.5(5) . . ?
C49 C48 S1 119.1(5) . . ?
C14 C2 C3 119.6(6) . . ?
C14 C2 C1 120.3(6) . . ?
C3 C2 C1 120.1(6) . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C27 C28 C16 121.7(6) . . ?
C27 C28 H28 119.2 . . ?
C16 C28 H28 119.2 . . ?
C8 C9 C11 121.3(6) . . ?
C8 C9 C10 119.1(6) . . ?
C11 C9 C10 119.5(6) . . ?
O1 C1 O2 124.7(6) . . ?
O1 C1 C2 117.6(6) . . ?
O2 C1 C2 117.7(5) . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
F2 C38 F1 105.5(6) . . ?
F2 C38 C39 113.0(6) . . ?
F1 C38 C39 112.7(6) . . ?
F2 C38 C37 109.8(6) . . ?
F1 C38 C37 111.0(6) . . ?
C39 C38 C37 105.0(6) . . ?
C5 O3 C6 115.2(6) . . ?
C20 C26 C25 119.2(6) . . ?
C20 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C9 C11 C12 119.5(7) . . ?
C9 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C35 C39 C40 127.6(6) . . ?
C35 C39 C38 110.7(6) . . ?
C40 C39 C38 121.6(6) . . ?
C6 C12 C11 117.4(7) . . ?
C6 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C55 C54 C31 119.3(6) . . ?
C55 C54 H54 120.4 . . ?
C31 C54 H54 120.4 . . ?
F6 C36 F5 105.8(6) . . ?
F6 C36 C35 114.8(6) . . ?
F5 C36 C35 111.6(6) . . ?
F6 C36 C37 112.6(6) . . ?
F5 C36 C37 108.3(6) . . ?
C35 C36 C37 103.6(5) . . ?
C2 C14 C13 119.8(7) . . ?
C2 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C9 C8 C7 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C33 C32 C31 130.3(6) . . ?
C33 C32 S2 110.0(5) . . ?
C31 C32 S2 119.7(5) . . ?
C7 C6 C12 122.8(7) . . ?
C7 C6 O3 118.2(8) . . ?
C12 C6 O3 118.8(7) . . ?
C29 C30 C31 121.0(7) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C4 C5 C13 121.3(8) . . ?
C4 C5 O3 122.7(7) . . ?
C13 C5 O3 115.9(8) . . ?
C30 C29 N2 122.8(7) . . ?
C30 C29 H29 118.6 . . ?
N2 C29 H29 118.6 . . ?
C6 C7 C8 119.5(8) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C43 C44 C45 120.3(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
N1 C45 C44 124.2(6) . . ?
N1 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
C56 C53 C52 117.3(12) . . ?
C56 C53 H53 121.3 . . ?
C52 C53 H53 121.3 . . ?
C17 C16 C28 119.5(6) . . ?
C17 C16 C15 118.9(5) . . ?
C28 C16 C15 121.6(5) . . ?
C50 C49 C48 114.2(7) . . ?
C50 C49 H49A 108.7 . . ?
C48 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
F4 C37 F3 108.2(6) . . ?
F4 C37 C38 115.1(7) . . ?
F3 C37 C38 107.9(6) . . ?
F4 C37 C36 113.1(6) . . ?
F3 C37 C36 108.0(6) . . ?
C38 C37 C36 104.3(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53A C51 H51A 109.5 . . ?
C53A C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C53A C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C56 C53A C51 113.0(11) . . ?
C56 C53A H53A 123.5 . . ?
C51 C53A H53A 123.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 C41 C42 C43 178.2(7) . . . . ?
C40 C41 C42 S1 -2.0(8) . . . . ?
C48 S1 C42 C41 0.8(6) . . . . ?
C48 S1 C42 C43 -179.3(7) . . . . ?
Zn2 O7 C15 O6 9.9(8) . . . . ?
Zn2 O7 C15 C16 -169.3(3) . . . . ?
Zn1 O6 C15 O7 10.1(9) . . . . ?
Zn1 O6 C15 C16 -170.7(4) . . . . ?
Zn2 O4 C10 O5 3.6(6) . . . . ?
Zn2 O4 C10 C9 -174.1(5) . . . . ?
Zn2 O5 C10 O4 -3.6(6) . . . . ?
Zn1 O5 C10 O4 95.6(6) . . . . ?
Zn2 O5 C10 C9 174.1(5) . . . . ?
Zn1 O5 C10 C9 -86.6(7) . . . . ?
Zn1 O5 C10 Zn2 99.3(4) . . . . ?
C54 C55 N2 C29 2.9(10) . . . . ?
C54 C55 N2 Zn2 175.6(5) . . . . ?
C56 C34 C33 C32 1.8(9) . . . . ?
C35 C34 C33 C32 -177.9(6) . . . . ?
C22 C21 C20 O8 179.1(6) . . . . ?
C22 C21 C20 C26 1.7(10) . . . . ?
C19 O8 C20 C21 23.9(9) . . . . ?
C19 O8 C20 C26 -158.7(6) . . . . ?
C41 C42 C43 C47 178.5(8) . . . . ?
S1 C42 C43 C47 -1.3(12) . . . . ?
C41 C42 C43 C44 1.4(14) . . . . ?
S1 C42 C43 C44 -178.4(7) . . . . ?
C56 C34 C35 C39 -49.0(11) . . . . ?
C33 C34 C35 C39 130.6(8) . . . . ?
C56 C34 C35 C36 134.4(7) . . . . ?
C33 C34 C35 C36 -46.0(10) . . . . ?
Zn1 O9 C24 O10 -3.0(5) 1_445 . . . ?
Zn1 O9 C24 C23 176.1(4) 1_445 . . . ?
Zn1 O10 C24 O9 3.0(5) 1_445 . . . ?
Zn1 O10 C24 C23 -176.1(4) 1_445 . . . ?
C20 C21 C22 C23 -1.7(9) . . . . ?
C44 C43 C47 C46 -3.1(13) . . . . ?
C42 C43 C47 C46 179.6(8) . . . . ?
C45 N1 C46 C47 -1.4(12) . . . . ?
Zn1 N1 C46 C47 172.4(6) 1_454 . . . ?
C43 C47 C46 N1 3.2(13) . . . . ?
C21 C22 C23 C25 1.3(9) . . . . ?
C21 C22 C23 C24 -179.2(5) . . . . ?
O9 C24 C23 C22 0.1(8) . . . . ?
O10 C24 C23 C22 179.3(5) . . . . ?
O9 C24 C23 C25 179.6(5) . . . . ?
O10 C24 C23 C25 -1.2(8) . . . . ?
C22 C23 C25 C26 -0.9(9) . . . . ?
C24 C23 C25 C26 179.6(6) . . . . ?
C42 C41 C40 C48 2.5(9) . . . . ?
C42 C41 C40 C39 -175.9(6) . . . . ?
C19 C18 C17 C16 -0.2(11) . . . . ?
C33 C34 C56 C53A 167.6(15) . . . . ?
C35 C34 C56 C53A -12.7(17) . . . . ?
C33 C34 C56 C53 178.7(18) . . . . ?
C35 C34 C56 C53 -2(2) . . . . ?
C33 C34 C56 S2 -0.9(7) . . . . ?
C35 C34 C56 S2 178.8(5) . . . . ?
C32 S2 C56 C34 0.0(5) . . . . ?
C32 S2 C56 C53A -169.3(12) . . . . ?
C32 S2 C56 C53 -179.7(15) . . . . ?
C17 C18 C19 O8 -178.5(6) . . . . ?
C17 C18 C19 C27 0.4(11) . . . . ?
C20 O8 C19 C18 60.4(9) . . . . ?
C20 O8 C19 C27 -118.5(6) . . . . ?
C28 C27 C19 C18 0.5(10) . . . . ?
C28 C27 C19 O8 179.4(5) . . . . ?
C41 C40 C48 C49 173.5(7) . . . . ?
C39 C40 C48 C49 -8.1(12) . . . . ?
C41 C40 C48 S1 -1.8(8) . . . . ?
C39 C40 C48 S1 176.6(5) . . . . ?
C42 S1 C48 C40 0.6(6) . . . . ?
C42 S1 C48 C49 -175.3(6) . . . . ?
C14 C2 C3 C4 -1.0(11) . . . . ?
C1 C2 C3 C4 -177.8(6) . . . . ?
C19 C27 C28 C16 -1.6(9) . . . . ?
O4 C10 C9 C8 -11.9(9) . . . . ?
O5 C10 C9 C8 170.4(6) . . . . ?
O4 C10 C9 C11 166.3(6) . . . . ?
O5 C10 C9 C11 -11.4(9) . . . . ?
Zn1 O1 C1 O2 33.7(9) 1_565 . . . ?
Zn1 O1 C1 C2 -146.8(5) 1_565 . . . ?
Zn2 O2 C1 O1 6.6(8) 1_565 . . . ?
Zn2 O2 C1 C2 -173.0(4) 1_565 . . . ?
C14 C2 C1 O1 -8.8(10) . . . . ?
C3 C2 C1 O1 167.9(6) . . . . ?
C14 C2 C1 O2 170.8(7) . . . . ?
C3 C2 C1 O2 -12.5(9) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C21 C20 C26 C25 -1.3(10) . . . . ?
O8 C20 C26 C25 -178.8(6) . . . . ?
C23 C25 C26 C20 0.8(10) . . . . ?
C8 C9 C11 C12 0.8(10) . . . . ?
C10 C9 C11 C12 -177.4(6) . . . . ?
C34 C35 C39 C40 -4.1(12) . . . . ?
C36 C35 C39 C40 172.8(7) . . . . ?
C34 C35 C39 C38 179.7(7) . . . . ?
C36 C35 C39 C38 -3.4(8) . . . . ?
C48 C40 C39 C35 -52.2(11) . . . . ?
C41 C40 C39 C35 126.1(8) . . . . ?
C48 C40 C39 C38 123.7(7) . . . . ?
C41 C40 C39 C38 -58.1(10) . . . . ?
F2 C38 C39 C35 107.9(7) . . . . ?
F1 C38 C39 C35 -132.6(6) . . . . ?
C37 C38 C39 C35 -11.7(8) . . . . ?
F2 C38 C39 C40 -68.6(8) . . . . ?
F1 C38 C39 C40 50.9(9) . . . . ?
C37 C38 C39 C40 171.8(6) . . . . ?
C9 C11 C12 C6 -0.2(11) . . . . ?
N2 C55 C54 C31 -1.0(11) . . . . ?
C30 C31 C54 C55 -1.3(12) . . . . ?
C32 C31 C54 C55 -177.6(7) . . . . ?
C39 C35 C36 F6 140.0(7) . . . . ?
C34 C35 C36 F6 -42.8(9) . . . . ?
C39 C35 C36 F5 -99.6(7) . . . . ?
C34 C35 C36 F5 77.6(8) . . . . ?
C39 C35 C36 C37 16.8(8) . . . . ?
C34 C35 C36 C37 -166.0(6) . . . . ?
C3 C2 C14 C13 2.1(13) . . . . ?
C1 C2 C14 C13 178.9(8) . . . . ?
C5 C13 C14 C2 -2.6(15) . . . . ?
C11 C9 C8 C7 0.4(10) . . . . ?
C10 C9 C8 C7 178.6(6) . . . . ?
C34 C33 C32 C31 178.1(8) . . . . ?
C34 C33 C32 S2 -1.7(8) . . . . ?
C30 C31 C32 C33 -9.3(14) . . . . ?
C54 C31 C32 C33 166.8(8) . . . . ?
C30 C31 C32 S2 170.5(7) . . . . ?
C54 C31 C32 S2 -13.4(11) . . . . ?
C56 S2 C32 C33 1.0(6) . . . . ?
C56 S2 C32 C31 -178.9(7) . . . . ?
C11 C12 C6 C7 -1.7(12) . . . . ?
C11 C12 C6 O3 -177.7(7) . . . . ?
C5 O3 C6 C7 123.8(9) . . . . ?
C5 O3 C6 C12 -60.1(10) . . . . ?
C54 C31 C30 C29 1.4(14) . . . . ?
C32 C31 C30 C29 177.7(9) . . . . ?
C3 C4 C5 C13 -0.8(15) . . . . ?
C3 C4 C5 O3 -176.8(8) . . . . ?
C14 C13 C5 C4 1.9(16) . . . . ?
C14 C13 C5 O3 178.1(9) . . . . ?
C6 O3 C5 C4 -38.6(13) . . . . ?
C6 O3 C5 C13 145.3(9) . . . . ?
C31 C30 C29 N2 0.6(15) . . . . ?
C55 N2 C29 C30 -2.7(12) . . . . ?
Zn2 N2 C29 C30 -175.4(7) . . . . ?
C12 C6 C7 C8 3.0(12) . . . . ?
O3 C6 C7 C8 179.0(7) . . . . ?
C9 C8 C7 C6 -2.2(11) . . . . ?
C47 C43 C44 C45 1.7(14) . . . . ?
C42 C43 C44 C45 179.0(8) . . . . ?
C46 N1 C45 C44 -0.1(13) . . . . ?
Zn1 N1 C45 C44 -173.8(7) 1_454 . . . ?
C43 C44 C45 N1 -0.1(15) . . . . ?
C34 C56 C53 C52 -171.3(15) . . . . ?
S2 C56 C53 C52 8(3) . . . . ?
C18 C17 C16 C28 -0.8(9) . . . . ?
C18 C17 C16 C15 175.6(6) . . . . ?
C27 C28 C16 C17 1.7(9) . . . . ?
C27 C28 C16 C15 -174.6(5) . . . . ?
O7 C15 C16 C17 -11.1(8) . . . . ?
O6 C15 C16 C17 169.6(5) . . . . ?
O7 C15 C16 C28 165.2(5) . . . . ?
O6 C15 C16 C28 -14.1(8) . . . . ?
C40 C48 C49 C50 134.5(8) . . . . ?
S1 C48 C49 C50 -50.5(9) . . . . ?
F2 C38 C37 F4 23.9(9) . . . . ?
F1 C38 C37 F4 -92.4(8) . . . . ?
C39 C38 C37 F4 145.6(6) . . . . ?
F2 C38 C37 F3 144.8(6) . . . . ?
F1 C38 C37 F3 28.6(8) . . . . ?
C39 C38 C37 F3 -93.5(7) . . . . ?
F2 C38 C37 C36 -100.5(6) . . . . ?
F1 C38 C37 C36 143.2(6) . . . . ?
C39 C38 C37 C36 21.2(7) . . . . ?
F6 C36 C37 F4 86.7(8) . . . . ?
F5 C36 C37 F4 -29.9(8) . . . . ?
C35 C36 C37 F4 -148.6(6) . . . . ?
F6 C36 C37 F3 -32.9(8) . . . . ?
F5 C36 C37 F3 -149.6(6) . . . . ?
C35 C36 C37 F3 91.8(6) . . . . ?
F6 C36 C37 C38 -147.5(6) . . . . ?
F5 C36 C37 C38 95.8(7) . . . . ?
C35 C36 C37 C38 -22.8(8) . . . . ?
C34 C56 C53A C51 140.8(17) . . . . ?
S2 C56 C53A C51 -52(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C55 H55 O4 0.95 2.40 3.027(8) 123.3 .
C55 H55 O4 0.95 2.52 3.057(8) 115.8 2_776
C21 H21 F6 0.95 2.62 3.534(8) 161.0 2_666
C47 H47 O6 0.95 2.51 3.414(8) 159.2 2_676
C46 H46 O10 0.95 2.38 3.028(8) 125.3 1_564
C54 H54 O1 0.95 2.44 3.231(7) 140.6 2_786
C29 H29 O7 0.95 2.53 3.072(9) 116.3 .
C45 H45 O1 0.95 2.64 3.153(8) 114.3 1_444
C45 H45 F4 0.95 2.55 3.299(9) 136.3 2_565
C53A H53A O8 0.95 2.42 3.285(15) 152.2 1_554

_refine_diff_density_max         1.967
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.132

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_iDMOF1_apohost
_database_code_depnum_ccdc_archive 'CCDC 1566324'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            iDMOF1_apohost
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H28 F6 N2 O4 S2 Zn'
_chemical_formula_sum            'C41 H28 F6 N2 O4 S2 Zn'
_chemical_formula_weight         856.14

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.63580(10)
_cell_length_b                   23.6500(2)
_cell_length_c                   29.1848(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5270.39(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.4045
_cell_measurement_theta_max      63.193

_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.858
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59749
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.405
_diffrn_reflns_theta_max         66.522
_diffrn_reflns_theta_full        66.522
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9148
_reflns_number_gt                7375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.976

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The authors acknowldge the presence of an A-alert. This is
associated with large solvent accisible voids as shown by
SCD of DMOF1 and TGA.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.2017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2653 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9148
_refine_ls_number_parameters     515
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58642(7) 0.96053(2) 0.76789(2) 0.07724(18) Uani 1 1 d . . . . .
S1 S 1.38952(19) 0.99578(6) 0.63350(6) 0.1039(4) Uani 1 1 d . . . . .
S2 S 1.33530(15) 1.11267(7) 0.45972(5) 0.0950(4) Uani 1 1 d . . . . .
C15 C 0.8219(6) 1.0407(2) 0.71978(15) 0.0792(11) Uani 1 1 d . . . . .
H15 H 0.737947 1.066528 0.729434 0.095 Uiso 1 1 calc R U . . .
C32 C 1.6204(6) 1.0610(2) 0.33362(19) 0.0988(16) Uani 1 1 d . . . . .
H32 H 1.552393 1.044273 0.310938 0.119 Uiso 1 1 calc R U . . .
O2 O 0.4328(4) 0.90424(14) 0.74423(13) 0.1005(10) Uani 1 1 d . . . . .
N1 N 0.7943(4) 0.98582(15) 0.72781(13) 0.0780(9) Uani 1 1 d . . . . .
O4 O -0.4718(4) 0.53266(13) 0.72525(12) 0.0891(9) Uani 1 1 d . . . . .
C17 C 1.0955(6) 1.02329(17) 0.68420(14) 0.0727(10) Uani 1 1 d . . . . .
C29 C 1.6358(5) 1.1026(2) 0.40753(16) 0.0789(11) Uani 1 1 d . . . . .
C9 C -0.2260(6) 0.5826(2) 0.69964(15) 0.0774(11) Uani 1 1 d . . . . .
C1 C 0.5015(7) 0.8560(2) 0.7367(2) 0.0930(14) Uani 1 1 d . . . . .
F5 F 1.7966(4) 1.23726(14) 0.54580(12) 0.1175(11) Uani 1 1 d . . . . .
C27 C 1.6322(6) 1.14307(19) 0.48863(15) 0.0791(12) Uani 1 1 d . . . . .
H27 H 1.751030 1.151433 0.490305 0.095 Uiso 1 1 calc R U . . .
F2 F 1.4615(6) 1.21934(17) 0.66889(14) 0.1481(15) Uani 1 1 d . . . . .
C18 C 1.2518(6) 1.0424(2) 0.65981(15) 0.0796(11) Uani 1 1 d . . . . .
O1 O 0.6583(5) 0.84666(17) 0.73762(18) 0.1213(14) Uani 1 1 d . . . . .
C20 C 1.4595(5) 1.10093(19) 0.62462(15) 0.0756(11) Uani 1 1 d . . . . .
F6 F 1.5447(5) 1.27396(13) 0.55948(14) 0.1276(12) Uani 1 1 d . . . . .
C8 C -0.2628(5) 0.62817(19) 0.72865(17) 0.0812(11) Uani 1 1 d . . . . .
H8 H -0.365151 0.627879 0.745929 0.097 Uiso 1 1 calc R U . . .
N2 N 1.7928(4) 1.06680(16) 0.32604(14) 0.0820(10) Uani 1 1 d . . . . .
O3 O -0.3008(5) 0.49102(17) 0.67429(15) 0.1125(12) Uani 1 1 d . . . . .
C3 C 0.1970(6) 0.8178(2) 0.7347(2) 0.0974(15) Uani 1 1 d . . . . .
H3 H 0.157187 0.853127 0.743967 0.117 Uiso 1 1 calc R U . . .
C5 C 0.1310(6) 0.72163(19) 0.71406(17) 0.0828(12) Uani 1 1 d . . . . .
C26 C 1.5148(5) 1.15300(19) 0.52545(16) 0.0753(11) Uani 1 1 d . . . . .
C39 C 1.0661(6) 0.9662(2) 0.69240(18) 0.0940(14) Uani 1 1 d . . . . .
H39 H 1.148599 0.939463 0.683406 0.113 Uiso 1 1 calc R U . . .
C41 C 1.3482(6) 1.1393(2) 0.51486(16) 0.0866(14) Uani 1 1 d . . . . .
C14 C 0.4276(6) 0.7565(2) 0.71357(19) 0.0968(15) Uani 1 1 d . . . . .
H14 H 0.545753 0.749831 0.708003 0.116 Uiso 1 1 calc R U . . .
C24 C 1.6551(7) 1.2314(2) 0.57241(18) 0.0918(14) Uani 1 1 d . . . . .
C28 C 1.5566(5) 1.12036(18) 0.45077(15) 0.0743(11) Uani 1 1 d . . . . .
C7 C -0.1506(6) 0.67331(19) 0.73209(18) 0.0832(12) Uani 1 1 d . . . . .
H7 H -0.180057 0.703520 0.750977 0.100 Uiso 1 1 calc R U . . .
C2 C 0.3731(6) 0.80952(19) 0.72829(18) 0.0843(12) Uani 1 1 d . . . . .
C19 C 1.3065(6) 1.0960(2) 0.65307(14) 0.0777(11) Uani 1 1 d . . . . .
H19 H 1.250059 1.127101 0.665762 0.093 Uiso 1 1 calc R U . . .
C16 C 0.9667(6) 1.0604(2) 0.69821(17) 0.0832(12) Uani 1 1 d . . . . .
H16 H 0.979299 1.098934 0.692850 0.100 Uiso 1 1 calc R U . . .
C12 C 0.0379(6) 0.6298(2) 0.67838(19) 0.1015(16) Uani 1 1 d . . . . .
H12 H 0.138841 0.630094 0.660560 0.122 Uiso 1 1 calc R U . . .
C25 C 1.5687(6) 1.17620(18) 0.56990(15) 0.0755(11) Uani 1 1 d . . . . .
C6 C 0.0069(6) 0.6748(2) 0.70782(17) 0.0812(12) Uani 1 1 d . . . . .
C10 C -0.3394(6) 0.5320(2) 0.69826(17) 0.0861(13) Uani 1 1 d . . . . .
C4 C 0.0784(6) 0.7751(2) 0.7278(2) 0.0997(15) Uani 1 1 d . . . . .
H4 H -0.040023 0.782192 0.732513 0.120 Uiso 1 1 calc R U . . .
C13 C 0.3091(6) 0.7141(2) 0.7072(2) 0.0940(14) Uani 1 1 d . . . . .
H13 H 0.349277 0.678775 0.697975 0.113 Uiso 1 1 calc R U . . .
C21 C 1.5390(5) 1.1547(2) 0.61185(16) 0.0773(11) Uani 1 1 d . . . . .
C30 C 1.8135(6) 1.1089(3) 0.39987(19) 0.1038(18) Uani 1 1 d . . . . .
H30 H 1.884887 1.125219 0.422042 0.125 Uiso 1 1 calc R U . . .
C33 C 1.5399(6) 1.0784(3) 0.37269(19) 0.1014(16) Uani 1 1 d . . . . .
H33 H 1.419563 1.073843 0.375934 0.122 Uiso 1 1 calc R U . . .
C11 C -0.0733(7) 0.5855(2) 0.67466(18) 0.0973(15) Uani 1 1 d . . . . .
H11 H -0.045776 0.556164 0.654677 0.117 Uiso 1 1 calc R U . . .
C40 C 0.9148(6) 0.94943(19) 0.71383(18) 0.0927(14) Uani 1 1 d . . . . .
H40 H 0.896151 0.911042 0.718724 0.111 Uiso 1 1 calc R U . . .
C31 C 1.8837(6) 1.0905(3) 0.35871(18) 0.1056(18) Uani 1 1 d . . . . .
H31 H 2.003293 1.095253 0.354056 0.127 Uiso 1 1 calc R U . . .
F4 F 1.6908(9) 1.29017(17) 0.63840(14) 0.183(2) Uani 1 1 d . . . . .
F1 F 1.6871(6) 1.17058(17) 0.68176(13) 0.1487(15) Uani 1 1 d . . . . .
C22 C 1.6003(8) 1.1950(2) 0.64840(18) 0.0943(14) Uani 1 1 d . . . . .
C36 C 1.5206(6) 1.0493(2) 0.61147(18) 0.0961(15) Uani 1 1 d D . . . .
F3 F 1.8760(6) 1.2255(3) 0.62786(17) 0.200(3) Uani 1 1 d . . . . .
C23 C 1.7010(11) 1.2410(3) 0.6231(2) 0.129(2) Uani 1 1 d . . . . .
C34 C 1.1844(7) 1.1492(4) 0.5419(2) 0.132(3) Uani 1 1 d . . . . .
H34A H 1.215060 1.163570 0.571963 0.158 Uiso 1 1 calc R U . . .
H34B H 1.113732 1.177517 0.526584 0.158 Uiso 1 1 calc R U . . .
C37 C 1.6824(12) 1.0303(9) 0.5875(5) 0.127(3) Uani 0.419(9) 1 d D . P A 1
H37A H 1.747212 1.004993 0.607344 0.152 Uiso 0.419(9) 1 calc R U P A 1
H37B H 1.755881 1.062941 0.581333 0.152 Uiso 0.419(9) 1 calc R U P A 1
C35 C 1.0812(10) 1.0969(4) 0.5471(3) 0.177(4) Uani 1 1 d . . . . .
H35A H 1.032289 1.086409 0.518038 0.265 Uiso 1 1 calc R U . . .
H35B H 0.988451 1.103148 0.568731 0.265 Uiso 1 1 calc R U . . .
H35C H 1.155750 1.067082 0.557996 0.265 Uiso 1 1 calc R U . . .
C38A C 1.7391(17) 0.9791(4) 0.5847(5) 0.156(5) Uani 0.581(9) 1 d D . P A 2
H38A H 1.804793 0.976734 0.612673 0.234 Uiso 0.581(9) 1 calc R U P A 2
H38B H 1.814143 0.970480 0.559253 0.234 Uiso 0.581(9) 1 calc R U P A 2
H38C H 1.644136 0.952493 0.585605 0.234 Uiso 0.581(9) 1 calc R U P A 2
C38 C 1.644(3) 1.0008(7) 0.5434(5) 0.156(5) Uani 0.419(9) 1 d D . P A 1
H38D H 1.742428 0.978236 0.534630 0.234 Uiso 0.419(9) 1 calc R U P A 1
H38E H 1.620179 1.028330 0.519986 0.234 Uiso 0.419(9) 1 calc R U P A 1
H38F H 1.542910 0.976955 0.547252 0.234 Uiso 0.419(9) 1 calc R U P A 1
C37A C 1.6677(16) 1.0375(5) 0.5794(4) 0.127(3) Uani 0.581(9) 1 d D . P A 2
H37C H 1.760769 1.064599 0.584720 0.152 Uiso 0.581(9) 1 calc R U P A 2
H37D H 1.626992 1.042455 0.548126 0.152 Uiso 0.581(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.904(3) . ?
Zn1 O4 1.928(3) 4_556 ?
Zn1 N2 2.037(4) 2_775 ?
Zn1 N1 2.061(3) . ?
S1 C18 1.706(5) . ?
S1 C36 1.737(5) . ?
S2 C28 1.720(4) . ?
S2 C41 1.731(5) . ?
C15 N1 1.335(6) . ?
C15 C16 1.355(6) . ?
C15 H15 0.9300 . ?
C32 N2 1.342(6) . ?
C32 C33 1.359(7) . ?
C32 H32 0.9300 . ?
O2 C1 1.274(6) . ?
N1 C40 1.324(6) . ?
O4 C10 1.282(5) . ?
C17 C16 1.380(6) . ?
C17 C39 1.390(6) . ?
C17 C18 1.461(6) . ?
C29 C33 1.378(7) . ?
C29 C30 1.383(6) . ?
C29 C28 1.461(6) . ?
C9 C11 1.377(6) . ?
C9 C8 1.399(6) . ?
C9 C10 1.476(7) . ?
C1 O1 1.218(6) . ?
C1 C2 1.494(7) . ?
F5 C24 1.338(5) . ?
C27 C28 1.357(6) . ?
C27 C26 1.419(6) . ?
C27 H27 0.9300 . ?
F2 C22 1.347(6) . ?
C18 C19 1.349(7) . ?
C20 C36 1.363(6) . ?
C20 C19 1.438(6) . ?
C20 C21 1.457(6) . ?
F6 C24 1.366(6) . ?
C8 C7 1.373(6) . ?
C8 H8 0.9300 . ?
N2 C31 1.305(6) . ?
O3 C10 1.232(6) . ?
C3 C4 1.371(7) . ?
C3 C2 1.371(6) . ?
C3 H3 0.9300 . ?
C5 C4 1.386(7) . ?
C5 C13 1.386(6) . ?
C5 C6 1.468(6) . ?
C26 C41 1.348(6) . ?
C26 C25 1.468(6) . ?
C39 C40 1.372(7) . ?
C39 H39 0.9300 . ?
C41 C34 1.497(7) . ?
C14 C13 1.363(7) . ?
C14 C2 1.390(7) . ?
C14 H14 0.9300 . ?
C24 C25 1.464(7) . ?
C24 C23 1.537(9) . ?
C7 C6 1.396(6) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C16 H16 0.9300 . ?
C12 C11 1.353(7) . ?
C12 C6 1.389(7) . ?
C12 H12 0.9300 . ?
C25 C21 1.345(6) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C21 C22 1.505(7) . ?
C30 C31 1.386(7) . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C11 H11 0.9300 . ?
C40 H40 0.9300 . ?
C31 H31 0.9300 . ?
F4 C23 1.248(8) . ?
F1 C22 1.312(6) . ?
C22 C23 1.523(8) . ?
C36 C37A 1.489(3) . ?
C36 C37 1.489(3) . ?
F3 C23 1.393(10) . ?
C34 C35 1.474(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C37 C38 1.493(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C38A C37A 1.493(3) . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?

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
_geom_angle_publ_flag
O2 Zn1 O4 112.14(14) . 4_556 ?
O2 Zn1 N2 111.05(15) . 2_775 ?
O4 Zn1 N2 113.56(16) 4_556 2_775 ?
O2 Zn1 N1 118.14(17) . . ?
O4 Zn1 N1 98.73(14) 4_556 . ?
N2 Zn1 N1 102.49(14) 2_775 . ?
C18 S1 C36 93.0(2) . . ?
C28 S2 C41 92.7(2) . . ?
N1 C15 C16 123.0(4) . . ?
N1 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
N2 C32 C33 123.5(5) . . ?
N2 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C1 O2 Zn1 115.8(3) . . ?
C40 N1 C15 117.9(4) . . ?
C40 N1 Zn1 121.4(3) . . ?
C15 N1 Zn1 120.2(3) . . ?
C10 O4 Zn1 114.3(3) . 4_546 ?
C16 C17 C39 116.9(4) . . ?
C16 C17 C18 122.0(4) . . ?
C39 C17 C18 121.0(4) . . ?
C33 C29 C30 116.5(5) . . ?
C33 C29 C28 122.5(4) . . ?
C30 C29 C28 121.0(4) . . ?
C11 C9 C8 116.9(4) . . ?
C11 C9 C10 121.5(4) . . ?
C8 C9 C10 121.5(4) . . ?
O1 C1 O2 124.3(5) . . ?
O1 C1 C2 121.0(5) . . ?
O2 C1 C2 114.6(4) . . ?
C28 C27 C26 114.4(4) . . ?
C28 C27 H27 122.8 . . ?
C26 C27 H27 122.8 . . ?
C19 C18 C17 127.9(4) . . ?
C19 C18 S1 110.5(3) . . ?
C17 C18 S1 121.6(4) . . ?
C36 C20 C19 111.6(4) . . ?
C36 C20 C21 124.6(4) . . ?
C19 C20 C21 123.9(4) . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C31 N2 C32 116.4(4) . . ?
C31 N2 Zn1 120.2(3) . 2_774 ?
C32 N2 Zn1 123.3(3) . 2_774 ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C4 C5 C13 116.3(5) . . ?
C4 C5 C6 122.5(4) . . ?
C13 C5 C6 121.2(4) . . ?
C41 C26 C27 112.5(4) . . ?
C41 C26 C25 123.9(4) . . ?
C27 C26 C25 123.6(4) . . ?
C40 C39 C17 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C17 C39 H39 120.2 . . ?
C26 C41 C34 129.0(5) . . ?
C26 C41 S2 110.8(3) . . ?
C34 C41 S2 119.9(4) . . ?
C13 C14 C2 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C2 C14 H14 119.8 . . ?
F5 C24 F6 105.2(4) . . ?
F5 C24 C25 115.3(5) . . ?
F6 C24 C25 111.4(4) . . ?
F5 C24 C23 111.1(5) . . ?
F6 C24 C23 107.3(5) . . ?
C25 C24 C23 106.4(4) . . ?
C27 C28 C29 129.9(4) . . ?
C27 C28 S2 109.6(3) . . ?
C29 C28 S2 120.5(3) . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C3 C2 C14 117.7(5) . . ?
C3 C2 C1 121.1(4) . . ?
C14 C2 C1 121.2(4) . . ?
C18 C19 C20 114.3(4) . . ?
C18 C19 H19 122.8 . . ?
C20 C19 H19 122.8 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C11 C12 C6 122.5(5) . . ?
C11 C12 H12 118.8 . . ?
C6 C12 H12 118.8 . . ?
C21 C25 C24 111.6(4) . . ?
C21 C25 C26 128.0(4) . . ?
C24 C25 C26 120.3(4) . . ?
C12 C6 C7 116.2(4) . . ?
C12 C6 C5 123.0(4) . . ?
C7 C6 C5 120.8(4) . . ?
O3 C10 O4 123.1(5) . . ?
O3 C10 C9 120.9(4) . . ?
O4 C10 C9 115.9(4) . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C14 C13 C5 122.5(5) . . ?
C14 C13 H13 118.7 . . ?
C5 C13 H13 118.7 . . ?
C25 C21 C20 129.3(4) . . ?
C25 C21 C22 110.7(4) . . ?
C20 C21 C22 120.1(4) . . ?
C29 C30 C31 119.1(5) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C33 C29 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C29 C33 H33 119.8 . . ?
C12 C11 C9 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C9 C11 H11 119.1 . . ?
N1 C40 C39 122.5(4) . . ?
N1 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
N2 C31 C30 124.2(4) . . ?
N2 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
F1 C22 F2 104.8(5) . . ?
F1 C22 C21 113.8(5) . . ?
F2 C22 C21 109.9(5) . . ?
F1 C22 C23 114.8(6) . . ?
F2 C22 C23 107.9(5) . . ?
C21 C22 C23 105.4(4) . . ?
C20 C36 C37A 127.1(6) . . ?
C20 C36 C37 133.3(10) . . ?
C20 C36 S1 110.6(3) . . ?
C37A C36 S1 122.1(5) . . ?
C37 C36 S1 115.7(10) . . ?
F4 C23 F3 105.6(7) . . ?
F4 C23 C22 117.4(6) . . ?
F3 C23 C22 104.3(7) . . ?
F4 C23 C24 117.9(7) . . ?
F3 C23 C24 106.0(6) . . ?
C22 C23 C24 104.2(5) . . ?
C35 C34 C41 111.7(7) . . ?
C35 C34 H34A 109.3 . . ?
C41 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C41 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C36 C37 C38 112.4(3) . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C38 H38D 109.5 . . ?
C37 C38 H38E 109.5 . . ?
H38D C38 H38E 109.5 . . ?
C37 C38 H38F 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C36 C37A C38A 112.5(3) . . ?
C36 C37A H37C 109.1 . . ?
C38A C37A H37C 109.1 . . ?
C36 C37A H37D 109.1 . . ?
C38A C37A H37D 109.1 . . ?
H37C C37A H37D 107.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C15 N1 C40 -0.1(7) . . . . ?
C16 C15 N1 Zn1 172.3(4) . . . . ?
Zn1 O2 C1 O1 -10.6(8) . . . . ?
Zn1 O2 C1 C2 167.0(4) . . . . ?
C16 C17 C18 C19 9.9(8) . . . . ?
C39 C17 C18 C19 -173.2(5) . . . . ?
C16 C17 C18 S1 -167.8(4) . . . . ?
C39 C17 C18 S1 9.1(6) . . . . ?
C36 S1 C18 C19 -1.6(4) . . . . ?
C36 S1 C18 C17 176.4(4) . . . . ?
C11 C9 C8 C7 -0.4(7) . . . . ?
C10 C9 C8 C7 175.5(5) . . . . ?
C33 C32 N2 C31 0.1(9) . . . . ?
C33 C32 N2 Zn1 178.9(5) . . . 2_774 ?
C28 C27 C26 C41 -1.9(6) . . . . ?
C28 C27 C26 C25 178.7(4) . . . . ?
C16 C17 C39 C40 -0.4(8) . . . . ?
C18 C17 C39 C40 -177.5(5) . . . . ?
C27 C26 C41 C34 -172.6(6) . . . . ?
C25 C26 C41 C34 6.8(9) . . . . ?
C27 C26 C41 S2 1.2(6) . . . . ?
C25 C26 C41 S2 -179.5(4) . . . . ?
C28 S2 C41 C26 -0.2(4) . . . . ?
C28 S2 C41 C34 174.2(5) . . . . ?
C26 C27 C28 C29 -177.4(5) . . . . ?
C26 C27 C28 S2 1.7(5) . . . . ?
C33 C29 C28 C27 177.8(5) . . . . ?
C30 C29 C28 C27 -1.3(9) . . . . ?
C33 C29 C28 S2 -1.2(7) . . . . ?
C30 C29 C28 S2 179.7(4) . . . . ?
C41 S2 C28 C27 -0.8(4) . . . . ?
C41 S2 C28 C29 178.3(4) . . . . ?
C9 C8 C7 C6 -1.9(7) . . . . ?
C4 C3 C2 C14 1.3(9) . . . . ?
C4 C3 C2 C1 -178.8(5) . . . . ?
C13 C14 C2 C3 -1.9(9) . . . . ?
C13 C14 C2 C1 178.2(5) . . . . ?
O1 C1 C2 C3 169.1(6) . . . . ?
O2 C1 C2 C3 -8.7(8) . . . . ?
O1 C1 C2 C14 -11.0(9) . . . . ?
O2 C1 C2 C14 171.2(5) . . . . ?
C17 C18 C19 C20 -175.6(4) . . . . ?
S1 C18 C19 C20 2.3(5) . . . . ?
C36 C20 C19 C18 -1.9(6) . . . . ?
C21 C20 C19 C18 178.4(4) . . . . ?
N1 C15 C16 C17 -1.2(7) . . . . ?
C39 C17 C16 C15 1.4(7) . . . . ?
C18 C17 C16 C15 178.4(4) . . . . ?
F5 C24 C25 C21 130.6(5) . . . . ?
F6 C24 C25 C21 -109.7(5) . . . . ?
C23 C24 C25 C21 7.0(6) . . . . ?
F5 C24 C25 C26 -53.6(7) . . . . ?
F6 C24 C25 C26 66.1(6) . . . . ?
C23 C24 C25 C26 -177.3(5) . . . . ?
C41 C26 C25 C21 54.0(8) . . . . ?
C27 C26 C25 C21 -126.7(5) . . . . ?
C41 C26 C25 C24 -121.1(5) . . . . ?
C27 C26 C25 C24 58.3(7) . . . . ?
C11 C12 C6 C7 -2.9(8) . . . . ?
C11 C12 C6 C5 176.5(5) . . . . ?
C8 C7 C6 C12 3.4(7) . . . . ?
C8 C7 C6 C5 -176.0(4) . . . . ?
C4 C5 C6 C12 154.0(6) . . . . ?
C13 C5 C6 C12 -27.3(8) . . . . ?
C4 C5 C6 C7 -26.6(7) . . . . ?
C13 C5 C6 C7 152.1(5) . . . . ?
Zn1 O4 C10 O3 8.6(7) 4_546 . . . ?
Zn1 O4 C10 C9 -167.4(3) 4_546 . . . ?
C11 C9 C10 O3 -0.6(8) . . . . ?
C8 C9 C10 O3 -176.3(5) . . . . ?
C11 C9 C10 O4 175.5(5) . . . . ?
C8 C9 C10 O4 -0.2(7) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C13 C5 C4 C3 -0.7(8) . . . . ?
C6 C5 C4 C3 178.1(5) . . . . ?
C2 C14 C13 C5 1.3(9) . . . . ?
C4 C5 C13 C14 0.0(8) . . . . ?
C6 C5 C13 C14 -178.8(5) . . . . ?
C24 C25 C21 C20 -178.9(4) . . . . ?
C26 C25 C21 C20 5.7(8) . . . . ?
C24 C25 C21 C22 1.4(6) . . . . ?
C26 C25 C21 C22 -174.0(5) . . . . ?
C36 C20 C21 C25 58.4(8) . . . . ?
C19 C20 C21 C25 -122.0(5) . . . . ?
C36 C20 C21 C22 -121.9(6) . . . . ?
C19 C20 C21 C22 57.7(6) . . . . ?
C33 C29 C30 C31 -0.4(9) . . . . ?
C28 C29 C30 C31 178.7(5) . . . . ?
N2 C32 C33 C29 -1.0(10) . . . . ?
C30 C29 C33 C32 1.1(9) . . . . ?
C28 C29 C33 C32 -178.0(5) . . . . ?
C6 C12 C11 C9 0.7(10) . . . . ?
C8 C9 C11 C12 1.0(8) . . . . ?
C10 C9 C11 C12 -174.9(5) . . . . ?
C15 N1 C40 C39 1.1(8) . . . . ?
Zn1 N1 C40 C39 -171.1(4) . . . . ?
C17 C39 C40 N1 -0.9(9) . . . . ?
C32 N2 C31 C30 0.7(9) . . . . ?
Zn1 N2 C31 C30 -178.2(5) 2_774 . . . ?
C29 C30 C31 N2 -0.5(10) . . . . ?
C25 C21 C22 F1 -135.9(5) . . . . ?
C20 C21 C22 F1 44.4(7) . . . . ?
C25 C21 C22 F2 106.9(5) . . . . ?
C20 C21 C22 F2 -72.9(6) . . . . ?
C25 C21 C22 C23 -9.2(7) . . . . ?
C20 C21 C22 C23 171.1(5) . . . . ?
C19 C20 C36 C37A 175.2(10) . . . . ?
C21 C20 C36 C37A -5.2(12) . . . . ?
C19 C20 C36 C37 -171.3(9) . . . . ?
C21 C20 C36 C37 8.3(12) . . . . ?
C19 C20 C36 S1 0.6(6) . . . . ?
C21 C20 C36 S1 -179.8(4) . . . . ?
C18 S1 C36 C20 0.6(4) . . . . ?
C18 S1 C36 C37A -174.3(9) . . . . ?
C18 S1 C36 C37 174.0(7) . . . . ?
F1 C22 C23 F4 -88.8(9) . . . . ?
F2 C22 C23 F4 27.7(10) . . . . ?
C21 C22 C23 F4 145.1(7) . . . . ?
F1 C22 C23 F3 27.7(7) . . . . ?
F2 C22 C23 F3 144.2(5) . . . . ?
C21 C22 C23 F3 -98.4(6) . . . . ?
F1 C22 C23 C24 138.7(6) . . . . ?
F2 C22 C23 C24 -104.8(6) . . . . ?
C21 C22 C23 C24 12.6(7) . . . . ?
F5 C24 C23 F4 89.5(8) . . . . ?
F6 C24 C23 F4 -24.9(8) . . . . ?
C25 C24 C23 F4 -144.3(6) . . . . ?
F5 C24 C23 F3 -28.4(7) . . . . ?
F6 C24 C23 F3 -142.9(6) . . . . ?
C25 C24 C23 F3 97.8(6) . . . . ?
F5 C24 C23 C22 -138.2(5) . . . . ?
F6 C24 C23 C22 107.3(6) . . . . ?
C25 C24 C23 C22 -12.0(7) . . . . ?
C26 C41 C34 C35 -128.5(7) . . . . ?
S2 C41 C34 C35 58.2(7) . . . . ?
C20 C36 C37 C38 -119.6(15) . . . . ?
S1 C36 C37 C38 68.8(18) . . . . ?
C20 C36 C37A C38A 160.3(11) . . . . ?
S1 C36 C37A C38A -25.6(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 O4 0.93 2.55 3.124(5) 120.0 4_556
C40 H40 O1 0.93 2.43 3.198(6) 139.5 .
C31 H31 O3 0.93 2.66 3.232(6) 120.2 3_766

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.029

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF_apohost
_database_code_depnum_ccdc_archive 'CCDC 1566320'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            DMOF_apohost
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H24 F6 N2 O4 S2 Zn'
_chemical_formula_sum            'C39 H24 F6 N2 O4 S2 Zn'
_chemical_formula_weight         828.09

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.106(2)
_cell_length_b                   24.681(7)
_cell_length_c                   29.181(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5118(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.163
_cell_measurement_theta_max      25.04

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7664
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82335
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.396
_diffrn_reflns_theta_max         28.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12846
_reflns_number_gt                8120
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The authors acknowledge the presence of an A and B alert.
The A alert is associated with the solvent accessible void
as confirmed by TGA. The B-alert is assosciated with a small 
flack parameter which after allowing for possible systematic errors, 
does not differ significantly from zero.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2605 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12846
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.41477(7) 1.03884(2) 0.73372(2) 0.05373(16) Uani 1 1 d . . . . .
S2 S 0.67424(15) 0.89187(6) 1.03765(4) 0.0631(3) Uani 1 1 d . . . . .
S1 S 0.56408(19) 0.99470(5) 0.86997(5) 0.0708(4) Uani 1 1 d . . . . .
O2 O 1.5360(4) 0.96941(11) 0.72818(11) 0.0643(8) Uani 1 1 d . . . . .
O4 O 2.4209(5) 0.59455(12) 0.74507(12) 0.0773(10) Uani 1 1 d . . . . .
O1 O 1.7110(5) 1.00364(14) 0.67434(13) 0.0833(11) Uani 1 1 d . . . . .
N1 N 1.1971(5) 1.01321(13) 0.77356(12) 0.0539(9) Uani 1 1 d . . . . .
C2 C 1.7821(6) 0.91555(18) 0.70150(15) 0.0543(11) Uani 1 1 d . . . . .
C28 C 0.4441(6) 0.87945(17) 1.05054(15) 0.0523(10) Uani 1 1 d . . . . .
C10 C 2.5020(8) 0.6394(2) 0.7371(2) 0.0711(13) Uani 1 1 d . . . . .
F5 F 0.4625(5) 0.72638(11) 0.94646(12) 0.0950(10) Uani 1 1 d . . . . .
C15 C 1.1758(6) 0.95908(18) 0.78130(15) 0.0563(11) Uani 1 1 d . . . . .
H15 H 1.266489 0.935186 0.770369 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4208(6) 0.81993(16) 0.93425(13) 0.0461(9) Uani 1 1 d . . . . .
O3 O 2.6708(5) 0.64500(15) 0.73646(18) 0.0995(13) Uani 1 1 d . . . . .
F6 F 0.1892(4) 0.75857(11) 0.96050(10) 0.0875(10) Uani 1 1 d . . . . .
N2 N 0.2084(5) 0.93501(14) 1.17527(13) 0.0561(9) Uani 1 1 d . . . . .
C20 C 0.5103(6) 0.89349(18) 0.87762(14) 0.0497(10) Uani 1 1 d . . . . .
C21 C 0.4399(6) 0.84013(16) 0.89168(14) 0.0510(10) Uani 1 1 d . . . . .
C12 C 2.3271(7) 0.7799(2) 0.7070(2) 0.0756(15) Uani 1 1 d . . . . .
H12 H 2.377531 0.812095 0.695979 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7201(6) 0.95212(18) 0.84355(14) 0.0546(11) Uani 1 1 d . . . . .
C37 C 0.4381(6) 0.94185(18) 0.89113(15) 0.0580(11) Uani 1 1 d . . . . .
C24 C 0.3360(7) 0.76411(18) 0.93299(14) 0.0556(11) Uani 1 1 d . . . . .
C9 C 2.3738(6) 0.68704(18) 0.72895(19) 0.0683(13) Uani 1 1 d . . . . .
C27 C 0.3607(6) 0.85394(16) 1.01476(14) 0.0490(10) Uani 1 1 d . . . . .
H27 H 0.235492 0.843005 1.015319 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4788(6) 0.84528(16) 0.97662(15) 0.0481(10) Uani 1 1 d . . . . .
C1 C 1.6696(6) 0.96726(18) 0.70058(15) 0.0538(10) Uani 1 1 d . . . . .
C32 C 0.3893(7) 0.9411(2) 1.16611(18) 0.0745(15) Uani 1 1 d . . . . .
H32 H 0.465455 0.957973 1.187771 0.089 Uiso 1 1 calc R U . . .
C3 C 1.7361(6) 0.87346(16) 0.73124(17) 0.0576(11) Uani 1 1 d . . . . .
H3 H 1.627710 0.875735 0.748996 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8848(6) 0.97403(17) 0.81931(14) 0.0504(10) Uani 1 1 d . . . . .
C38 C 0.9082(7) 1.02827(19) 0.81115(17) 0.0702(14) Uani 1 1 d . . . . .
H38 H 0.817336 1.052893 0.820731 0.084 Uiso 1 1 calc R U . . .
C8 C 2.1856(7) 0.6829(2) 0.7385(2) 0.0830(16) Uani 1 1 d . . . . .
H8 H 2.136956 0.650748 0.750167 0.100 Uiso 1 1 calc R U . . .
C5 C 2.0135(6) 0.82338(18) 0.71044(18) 0.0616(12) Uani 1 1 d . . . . .
C4 C 1.8493(6) 0.82876(17) 0.73454(18) 0.0624(12) Uani 1 1 d . . . . .
H4 H 1.813103 0.800821 0.754020 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6552(6) 0.8643(2) 0.98458(15) 0.0559(11) Uani 1 1 d . . . . .
C6 C 2.1336(6) 0.77597(18) 0.71603(17) 0.0640(13) Uani 1 1 d . . . . .
C29 C 0.3650(5) 0.89668(18) 1.09371(15) 0.0522(10) Uani 1 1 d . . . . .
C7 C 2.0694(7) 0.72619(18) 0.7308(2) 0.0816(15) Uani 1 1 d . . . . .
H7 H 1.940995 0.721833 0.735689 0.098 Uiso 1 1 calc R U . . .
C14 C 1.9424(7) 0.9108(2) 0.67563(18) 0.0766(15) Uani 1 1 d . . . . .
H14 H 1.976003 0.938074 0.655230 0.092 Uiso 1 1 calc R U . . .
C16 C 1.0268(6) 0.93937(17) 0.80437(15) 0.0573(12) Uani 1 1 d . . . . .
H16 H 1.018583 0.902439 0.810367 0.069 Uiso 1 1 calc R U . . .
F2 F 0.5234(6) 0.77826(17) 0.83422(14) 0.1349(17) Uani 1 1 d . . . . .
C39 C 1.0654(7) 1.04600(19) 0.78894(18) 0.0734(14) Uani 1 1 d . . . . .
H39 H 1.080251 1.083059 0.784429 0.088 Uiso 1 1 calc R U . . .
C33 C 0.4694(6) 0.9237(2) 1.12596(17) 0.0753(15) Uani 1 1 d . . . . .
H33 H 0.596369 0.930220 1.120543 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6710(6) 0.89966(18) 0.85002(14) 0.0552(11) Uani 1 1 d . . . . .
H19 H 0.736909 0.870673 0.837486 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3769(8) 0.7990(2) 0.85654(17) 0.0666(13) Uani 1 1 d . . . . .
C31 C 0.1051(7) 0.9083(2) 1.14391(17) 0.0795(16) Uani 1 1 d . . . . .
H31 H -0.021766 0.902147 1.149719 0.095 Uiso 1 1 calc R U . . .
C13 C 2.0539(8) 0.8651(2) 0.68011(18) 0.0792(15) Uani 1 1 d . . . . .
H13 H 2.160900 0.862162 0.661921 0.095 Uiso 1 1 calc R U . . .
C11 C 2.4422(7) 0.73587(19) 0.7146(2) 0.0793(15) Uani 1 1 d . . . . .
H11 H 2.570915 0.739543 0.709726 0.095 Uiso 1 1 calc R U . . .
F1 F 0.2725(7) 0.82015(16) 0.82446(13) 0.1423(18) Uani 1 1 d . . . . .
F3 F 0.2974(9) 0.70637(14) 0.86934(11) 0.148(2) Uani 1 1 d . . . . .
C36 C 0.2672(8) 0.9522(2) 0.9200(2) 0.0873(17) Uani 1 1 d . . . . .
H36A H 0.176361 0.924086 0.914795 0.131 Uiso 1 1 calc R U . . .
H36B H 0.213649 0.986592 0.911833 0.131 Uiso 1 1 calc R U . . .
H36C H 0.302326 0.952576 0.951734 0.131 Uiso 1 1 calc R U . . .
C30 C 0.1796(6) 0.8904(2) 1.10459(17) 0.0778(16) Uani 1 1 d . . . . .
H30 H 0.101454 0.872839 1.083771 0.093 Uiso 1 1 calc R U . . .
C23 C 0.2815(8) 0.7547(2) 0.88335(19) 0.0747(15) Uani 1 1 d . . . . .
F4 F 0.0933(6) 0.7645(2) 0.88015(14) 0.1462(17) Uani 1 1 d . . . . .
C35 C 0.8251(7) 0.8579(3) 0.95494(18) 0.0898(18) Uani 1 1 d . . . . .
H35A H 0.810763 0.826378 0.935979 0.135 Uiso 1 1 calc R U . . .
H35B H 0.934653 0.853855 0.973871 0.135 Uiso 1 1 calc R U . . .
H35C H 0.839010 0.889374 0.935908 0.135 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.907(3) 4_956 ?
Zn1 O2 1.925(3) . ?
Zn1 N2 2.023(4) 2_674 ?
Zn1 N1 2.036(3) . ?
S2 C34 1.697(5) . ?
S2 C28 1.706(4) . ?
S1 C37 1.698(4) . ?
S1 C18 1.711(5) . ?
O2 C1 1.246(5) . ?
O4 C10 1.269(6) . ?
O1 C1 1.216(5) . ?
N1 C39 1.316(6) . ?
N1 C15 1.363(5) . ?
C2 C14 1.372(6) . ?
C2 C3 1.393(6) . ?
C2 C1 1.506(6) . ?
C28 C27 1.356(6) . ?
C28 C29 1.443(6) . ?
C10 O3 1.207(6) . ?
C10 C9 1.506(7) . ?
F5 C24 1.353(5) . ?
C15 C16 1.346(6) . ?
C15 H15 0.9300 . ?
C25 C21 1.345(5) . ?
C25 C26 1.446(6) . ?
C25 C24 1.504(6) . ?
F6 C24 1.323(5) . ?
N2 C32 1.322(6) . ?
N2 C31 1.345(5) . ?
C20 C37 1.357(6) . ?
C20 C19 1.406(6) . ?
C20 C21 1.467(6) . ?
C21 C22 1.510(6) . ?
C12 C11 1.377(7) . ?
C12 C6 1.403(7) . ?
C12 H12 0.9300 . ?
C18 C19 1.354(6) . ?
C18 C17 1.471(6) . ?
C37 C36 1.499(6) . ?
C24 C23 1.517(7) . ?
C9 C11 1.365(6) . ?
C9 C8 1.370(7) . ?
C27 C26 1.410(6) . ?
C27 H27 0.9300 . ?
C26 C34 1.358(6) . ?
C32 C33 1.372(7) . ?
C32 H32 0.9300 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9300 . ?
C17 C38 1.370(6) . ?
C17 C16 1.393(6) . ?
C38 C39 1.364(7) . ?
C38 H38 0.9300 . ?
C8 C7 1.370(7) . ?
C8 H8 0.9300 . ?
C5 C4 1.369(6) . ?
C5 C13 1.387(7) . ?
C5 C6 1.458(6) . ?
C4 H4 0.9300 . ?
C34 C35 1.494(6) . ?
C6 C7 1.379(7) . ?
C29 C30 1.364(6) . ?
C29 C33 1.371(6) . ?
C7 H7 0.9300 . ?
C14 C13 1.385(7) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
F2 C22 1.330(6) . ?
C39 H39 0.9300 . ?
C33 H33 0.9300 . ?
C19 H19 0.9300 . ?
C22 F1 1.303(6) . ?
C22 C23 1.507(7) . ?
C31 C30 1.339(6) . ?
C31 H31 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
F3 C23 1.265(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C30 H30 0.9300 . ?
C23 F4 1.363(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
_geom_angle_publ_flag
O4 Zn1 O2 113.27(14) 4_956 . ?
O4 Zn1 N2 107.97(14) 4_956 2_674 ?
O2 Zn1 N2 114.01(15) . 2_674 ?
O4 Zn1 N1 120.26(15) 4_956 . ?
O2 Zn1 N1 96.39(13) . . ?
N2 Zn1 N1 104.59(15) 2_674 . ?
C34 S2 C28 93.0(2) . . ?
C37 S1 C18 91.9(2) . . ?
C1 O2 Zn1 115.7(3) . . ?
C10 O4 Zn1 114.2(3) . 4_946 ?
C39 N1 C15 117.8(4) . . ?
C39 N1 Zn1 123.0(3) . . ?
C15 N1 Zn1 118.9(3) . . ?
C14 C2 C3 118.3(4) . . ?
C14 C2 C1 120.2(4) . . ?
C3 C2 C1 121.3(4) . . ?
C27 C28 C29 129.7(4) . . ?
C27 C28 S2 109.4(3) . . ?
C29 C28 S2 120.8(3) . . ?
O3 C10 O4 123.6(5) . . ?
O3 C10 C9 120.6(5) . . ?
O4 C10 C9 115.8(4) . . ?
C16 C15 N1 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
N1 C15 H15 119.2 . . ?
C21 C25 C26 126.9(4) . . ?
C21 C25 C24 110.9(4) . . ?
C26 C25 C24 122.1(3) . . ?
C32 N2 C31 116.7(4) . . ?
C32 N2 Zn1 123.7(3) . 2_675 ?
C31 N2 Zn1 119.6(3) . 2_675 ?
C37 C20 C19 112.2(4) . . ?
C37 C20 C21 125.4(4) . . ?
C19 C20 C21 122.3(4) . . ?
C25 C21 C20 128.7(4) . . ?
C25 C21 C22 110.4(4) . . ?
C20 C21 C22 120.9(4) . . ?
C11 C12 C6 119.9(5) . . ?
C11 C12 H12 120.1 . . ?
C6 C12 H12 120.1 . . ?
C19 C18 C17 128.6(4) . . ?
C19 C18 S1 110.9(3) . . ?
C17 C18 S1 120.4(3) . . ?
C20 C37 C36 128.2(4) . . ?
C20 C37 S1 111.8(3) . . ?
C36 C37 S1 120.0(4) . . ?
F6 C24 F5 106.0(4) . . ?
F6 C24 C25 113.3(4) . . ?
F5 C24 C25 110.9(4) . . ?
F6 C24 C23 111.2(4) . . ?
F5 C24 C23 110.0(4) . . ?
C25 C24 C23 105.5(4) . . ?
C11 C9 C8 118.4(4) . . ?
C11 C9 C10 121.5(4) . . ?
C8 C9 C10 120.0(5) . . ?
C28 C27 C26 114.7(4) . . ?
C28 C27 H27 122.6 . . ?
C26 C27 H27 122.6 . . ?
C34 C26 C27 111.2(4) . . ?
C34 C26 C25 124.0(4) . . ?
C27 C26 C25 124.8(4) . . ?
O1 C1 O2 124.1(4) . . ?
O1 C1 C2 120.5(4) . . ?
O2 C1 C2 115.4(4) . . ?
N2 C32 C33 122.7(5) . . ?
N2 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C38 C17 C16 117.2(4) . . ?
C38 C17 C18 122.7(4) . . ?
C16 C17 C18 120.1(4) . . ?
C39 C38 C17 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C17 C38 H38 120.1 . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C4 C5 C13 115.6(4) . . ?
C4 C5 C6 121.3(5) . . ?
C13 C5 C6 123.0(4) . . ?
C5 C4 C3 122.9(4) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C26 C34 C35 127.6(4) . . ?
C26 C34 S2 111.6(3) . . ?
C35 C34 S2 120.4(3) . . ?
C7 C6 C12 116.3(4) . . ?
C7 C6 C5 123.8(4) . . ?
C12 C6 C5 119.9(4) . . ?
C30 C29 C33 114.7(4) . . ?
C30 C29 C28 123.1(4) . . ?
C33 C29 C28 122.1(4) . . ?
C8 C7 C6 123.1(5) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C2 C14 C13 119.5(4) . . ?
C2 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N1 C39 C38 123.2(4) . . ?
N1 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C29 C33 C32 121.0(4) . . ?
C29 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C18 C19 C20 113.1(4) . . ?
C18 C19 H19 123.4 . . ?
C20 C19 H19 123.4 . . ?
F1 C22 F2 104.3(4) . . ?
F1 C22 C23 114.0(5) . . ?
F2 C22 C23 109.0(5) . . ?
F1 C22 C21 112.8(4) . . ?
F2 C22 C21 111.1(4) . . ?
C23 C22 C21 105.6(4) . . ?
C30 C31 N2 121.9(4) . . ?
C30 C31 H31 119.0 . . ?
N2 C31 H31 119.0 . . ?
C14 C13 C5 123.1(5) . . ?
C14 C13 H13 118.5 . . ?
C5 C13 H13 118.5 . . ?
C9 C11 C12 122.3(5) . . ?
C9 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C30 C29 122.9(4) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
F3 C23 F4 103.5(5) . . ?
F3 C23 C22 118.5(5) . . ?
F4 C23 C22 106.0(5) . . ?
F3 C23 C24 115.5(5) . . ?
F4 C23 C24 106.8(5) . . ?
C22 C23 C24 105.6(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 S2 C28 C27 1.1(4) . . . . ?
C34 S2 C28 C29 -177.5(4) . . . . ?
Zn1 O4 C10 O3 10.3(8) 4_946 . . . ?
Zn1 O4 C10 C9 -169.0(4) 4_946 . . . ?
C39 N1 C15 C16 -0.8(7) . . . . ?
Zn1 N1 C15 C16 -174.8(3) . . . . ?
C26 C25 C21 C20 -4.8(8) . . . . ?
C24 C25 C21 C20 177.9(4) . . . . ?
C26 C25 C21 C22 175.1(4) . . . . ?
C24 C25 C21 C22 -2.3(5) . . . . ?
C37 C20 C21 C25 -57.4(7) . . . . ?
C19 C20 C21 C25 118.7(5) . . . . ?
C37 C20 C21 C22 122.7(5) . . . . ?
C19 C20 C21 C22 -61.1(6) . . . . ?
C37 S1 C18 C19 1.9(4) . . . . ?
C37 S1 C18 C17 -176.2(4) . . . . ?
C19 C20 C37 C36 179.0(5) . . . . ?
C21 C20 C37 C36 -4.5(8) . . . . ?
C19 C20 C37 S1 0.5(5) . . . . ?
C21 C20 C37 S1 177.0(4) . . . . ?
C18 S1 C37 C20 -1.3(4) . . . . ?
C18 S1 C37 C36 -180.0(4) . . . . ?
C21 C25 C24 F6 -128.7(4) . . . . ?
C26 C25 C24 F6 53.8(6) . . . . ?
C21 C25 C24 F5 112.2(4) . . . . ?
C26 C25 C24 F5 -65.4(5) . . . . ?
C21 C25 C24 C23 -6.8(5) . . . . ?
C26 C25 C24 C23 175.6(4) . . . . ?
O3 C10 C9 C11 8.9(9) . . . . ?
O4 C10 C9 C11 -171.9(5) . . . . ?
O3 C10 C9 C8 -167.3(7) . . . . ?
O4 C10 C9 C8 12.0(8) . . . . ?
C29 C28 C27 C26 177.1(4) . . . . ?
S2 C28 C27 C26 -1.3(5) . . . . ?
C28 C27 C26 C34 0.8(6) . . . . ?
C28 C27 C26 C25 -178.7(4) . . . . ?
C21 C25 C26 C34 -53.1(7) . . . . ?
C24 C25 C26 C34 124.0(5) . . . . ?
C21 C25 C26 C27 126.4(5) . . . . ?
C24 C25 C26 C27 -56.5(6) . . . . ?
Zn1 O2 C1 O1 -8.5(6) . . . . ?
Zn1 O2 C1 C2 171.2(3) . . . . ?
C14 C2 C1 O1 5.8(7) . . . . ?
C3 C2 C1 O1 -179.8(4) . . . . ?
C14 C2 C1 O2 -173.9(4) . . . . ?
C3 C2 C1 O2 0.5(6) . . . . ?
C31 N2 C32 C33 2.9(8) . . . . ?
Zn1 N2 C32 C33 -179.2(4) 2_675 . . . ?
C14 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C4 -174.2(4) . . . . ?
C19 C18 C17 C38 173.1(5) . . . . ?
S1 C18 C17 C38 -9.2(6) . . . . ?
C19 C18 C17 C16 -8.1(7) . . . . ?
S1 C18 C17 C16 169.6(3) . . . . ?
C16 C17 C38 C39 0.4(7) . . . . ?
C18 C17 C38 C39 179.2(5) . . . . ?
C11 C9 C8 C7 4.1(9) . . . . ?
C10 C9 C8 C7 -179.7(5) . . . . ?
C13 C5 C4 C3 -3.5(7) . . . . ?
C6 C5 C4 C3 177.9(5) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C27 C26 C34 C35 173.3(5) . . . . ?
C25 C26 C34 C35 -7.2(8) . . . . ?
C27 C26 C34 S2 0.1(5) . . . . ?
C25 C26 C34 S2 179.6(3) . . . . ?
C28 S2 C34 C26 -0.7(4) . . . . ?
C28 S2 C34 C35 -174.4(4) . . . . ?
C11 C12 C6 C7 -2.2(8) . . . . ?
C11 C12 C6 C5 176.6(5) . . . . ?
C4 C5 C6 C7 24.8(8) . . . . ?
C13 C5 C6 C7 -153.7(6) . . . . ?
C4 C5 C6 C12 -154.0(5) . . . . ?
C13 C5 C6 C12 27.5(8) . . . . ?
C27 C28 C29 C30 -2.0(8) . . . . ?
S2 C28 C29 C30 176.3(4) . . . . ?
C27 C28 C29 C33 -178.1(5) . . . . ?
S2 C28 C29 C33 0.2(6) . . . . ?
C9 C8 C7 C6 -3.9(10) . . . . ?
C12 C6 C7 C8 2.9(9) . . . . ?
C5 C6 C7 C8 -176.0(5) . . . . ?
C3 C2 C14 C13 -0.7(8) . . . . ?
C1 C2 C14 C13 173.9(5) . . . . ?
N1 C15 C16 C17 2.9(7) . . . . ?
C38 C17 C16 C15 -2.6(7) . . . . ?
C18 C17 C16 C15 178.6(4) . . . . ?
C15 N1 C39 C38 -1.5(7) . . . . ?
Zn1 N1 C39 C38 172.3(4) . . . . ?
C17 C38 C39 N1 1.6(8) . . . . ?
C30 C29 C33 C32 1.5(8) . . . . ?
C28 C29 C33 C32 177.9(5) . . . . ?
N2 C32 C33 C29 -2.6(9) . . . . ?
C17 C18 C19 C20 175.9(4) . . . . ?
S1 C18 C19 C20 -1.9(5) . . . . ?
C37 C20 C19 C18 0.9(6) . . . . ?
C21 C20 C19 C18 -175.7(4) . . . . ?
C25 C21 C22 F1 135.8(5) . . . . ?
C20 C21 C22 F1 -44.4(6) . . . . ?
C25 C21 C22 F2 -107.5(5) . . . . ?
C20 C21 C22 F2 72.4(6) . . . . ?
C25 C21 C22 C23 10.6(6) . . . . ?
C20 C21 C22 C23 -169.6(4) . . . . ?
C32 N2 C31 C30 -2.2(8) . . . . ?
Zn1 N2 C31 C30 179.7(5) 2_675 . . . ?
C2 C14 C13 C5 -1.1(9) . . . . ?
C4 C5 C13 C14 3.2(8) . . . . ?
C6 C5 C13 C14 -178.3(5) . . . . ?
C8 C9 C11 C12 -3.6(9) . . . . ?
C10 C9 C11 C12 -179.9(5) . . . . ?
C6 C12 C11 C9 2.8(9) . . . . ?
N2 C31 C30 C29 1.4(10) . . . . ?
C33 C29 C30 C31 -0.9(9) . . . . ?
C28 C29 C30 C31 -177.3(5) . . . . ?
F1 C22 C23 F3 90.1(7) . . . . ?
F2 C22 C23 F3 -26.1(8) . . . . ?
C21 C22 C23 F3 -145.5(6) . . . . ?
F1 C22 C23 F4 -25.5(6) . . . . ?
F2 C22 C23 F4 -141.7(5) . . . . ?
C21 C22 C23 F4 98.9(5) . . . . ?
F1 C22 C23 C24 -138.6(5) . . . . ?
F2 C22 C23 C24 105.2(5) . . . . ?
C21 C22 C23 C24 -14.2(6) . . . . ?
F6 C24 C23 F3 -90.9(6) . . . . ?
F5 C24 C23 F3 26.2(7) . . . . ?
C25 C24 C23 F3 145.9(5) . . . . ?
F6 C24 C23 F4 23.6(6) . . . . ?
F5 C24 C23 F4 140.7(5) . . . . ?
C25 C24 C23 F4 -99.6(5) . . . . ?
F6 C24 C23 C22 136.1(4) . . . . ?
F5 C24 C23 C22 -106.7(5) . . . . ?
C25 C24 C23 C22 12.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 O2 0.93 2.43 3.003(5) 120.0 .
C32 H32 O1 0.93 2.52 3.159(6) 126.4 2_775
C39 H39 O3 0.93 2.42 3.168(6) 137.8 4_956
C33 H33 O1 0.93 2.65 3.220(6) 120.5 2_775

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.041

