# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1477308'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 F17 N3 O'
_chemical_formula_sum            'C32 H20 F17 N3 O'
_chemical_formula_weight         785.51

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.1873(11)
_cell_length_b                   11.4472(4)
_cell_length_c                   10.4756(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.328(4)
_cell_angle_gamma                90
_cell_volume                     3135.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4179
_cell_measurement_theta_min      4.1930
_cell_measurement_theta_max      76.3520

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    1.554
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_T_min  0.56041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            10952
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.216
_diffrn_reflns_theta_max         76.598
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6249
_reflns_number_gt                4663
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0640P)²+0.1325P] 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         6249
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
F1 F 0.18462(6) 0.42858(13) 0.65344(12) 0.0450(3) Uani 1 1 d . . . . .
F2 F 0.12480(5) 0.44972(13) 0.50169(13) 0.0438(3) Uani 1 1 d . . . . .
F3 F 0.21016(6) 0.66029(15) 0.63087(15) 0.0512(3) Uani 1 1 d . . . . .
F4 F 0.14808(6) 0.68186(14) 0.48429(14) 0.0499(3) Uani 1 1 d . . . . .
F5 F 0.14859(6) 0.60366(14) 0.80615(12) 0.0467(3) Uani 1 1 d . . . . .
F6 F 0.12661(6) 0.76402(13) 0.70628(15) 0.0511(3) Uani 1 1 d . . . . .
F7 F 0.07029(5) 0.48961(11) 0.70783(12) 0.0399(3) Uani 1 1 d . . . . .
F8 F 0.05396(5) 0.61876(14) 0.55791(12) 0.0444(3) Uani 1 1 d . . . . .
F9 F 0.05787(6) 0.68199(14) 0.88350(13) 0.0468(3) Uani 1 1 d . . . . .
F10 F 0.02334(6) 0.77334(13) 0.71662(16) 0.0521(4) Uani 1 1 d . . . . .
F11 F -0.00775(6) 0.51297(12) 0.86470(13) 0.0433(3) Uani 1 1 d . . . . .
F12 F -0.03374(5) 0.55848(13) 0.66983(13) 0.0445(3) Uani 1 1 d . . . . .
F13 F -0.03911(6) 0.75208(15) 0.92579(15) 0.0540(4) Uani 1 1 d . . . . .
F14 F -0.08046(6) 0.74380(14) 0.73907(15) 0.0522(3) Uani 1 1 d . . . . .
F15 F -0.08747(7) 0.56421(19) 1.00509(15) 0.0634(5) Uani 1 1 d . . . . .
F16 F -0.12028(6) 0.52836(14) 0.81573(17) 0.0551(4) Uani 1 1 d . . . . .
F17 F -0.14104(6) 0.68445(16) 0.91498(17) 0.0580(4) Uani 1 1 d . . . . .
O1 O 0.24112(6) 0.41307(16) 0.20017(14) 0.0408(3) Uani 1 1 d . . . . .
N1 N 0.32141(8) 0.64139(18) -0.54794(18) 0.0428(4) Uani 1 1 d . . . . .
N2 N 0.41465(7) 0.42112(18) -0.45871(17) 0.0379(4) Uani 1 1 d . . . . .
N3 N 0.47759(12) 0.1812(3) -0.3013(2) 0.0789(10) Uani 1 1 d . . . . .
C0AA C 0.34580(9) 0.4938(2) -0.3390(2) 0.0372(4) Uani 1 1 d . . . . .
H0AA H 0.3176 0.5457 -0.3350 0.045 Uiso 1 1 calc R U . . .
C1 C 0.30521(12) 0.7040(2) -0.6506(2) 0.0513(6) Uani 1 1 d . . . . .
H1 H 0.2795 0.7612 -0.6405 0.062 Uiso 1 1 calc R U . . .
C2 C 0.32390(13) 0.6898(2) -0.7706(2) 0.0539(6) Uani 1 1 d . . . . .
H2 H 0.3112 0.7354 -0.8413 0.065 Uiso 1 1 calc R U . . .
C3 C 0.36119(13) 0.6078(3) -0.7841(2) 0.0555(7) Uani 1 1 d . . . . .
H3 H 0.3746 0.5954 -0.8653 0.067 Uiso 1 1 calc R U . . .
C4 C 0.37957(11) 0.5428(2) -0.6797(2) 0.0481(6) Uani 1 1 d . . . . .
H4 H 0.4059 0.4867 -0.6877 0.058 Uiso 1 1 calc R U . . .
C5 C 0.35826(9) 0.5622(2) -0.5626(2) 0.0397(5) Uani 1 1 d . . . . .
C6 C 0.37396(9) 0.4903(2) -0.4483(2) 0.0375(4) Uani 1 1 d . . . . .
C7 C 0.42782(8) 0.3510(2) -0.3597(2) 0.0387(4) Uani 1 1 d . . . . .
C8 C 0.47242(9) 0.2736(3) -0.3775(2) 0.0448(5) Uani 1 1 d . . . . .
C9 C 0.50540(11) 0.2987(3) -0.4733(3) 0.0585(7) Uani 1 1 d . . . . .
H9 H 0.5000 0.3649 -0.5270 0.070 Uiso 1 1 calc R U . . .
C10 C 0.54637(13) 0.2244(4) -0.4880(3) 0.0691(9) Uani 1 1 d . . . . .
H10 H 0.5700 0.2397 -0.5514 0.083 Uiso 1 1 calc R U . . .
C11 C 0.55253(15) 0.1286(4) -0.4103(3) 0.0858(14) Uani 1 1 d . . . . .
H11 H 0.5801 0.0759 -0.4191 0.103 Uiso 1 1 calc R U . . .
C12 C 0.51730(19) 0.1112(5) -0.3188(3) 0.109(2) Uani 1 1 d . . . . .
H12 H 0.5217 0.0449 -0.2647 0.131 Uiso 1 1 calc R U . . .
C13 C 0.40155(8) 0.3477(2) -0.2481(2) 0.0381(4) Uani 1 1 d . . . . .
H13 H 0.4123 0.2962 -0.1806 0.046 Uiso 1 1 calc R U . . .
C14 C 0.35931(8) 0.4205(2) -0.2357(2) 0.0356(4) Uani 1 1 d . . . . .
C15 C 0.32918(8) 0.41905(19) -0.1196(2) 0.0353(4) Uani 1 1 d . . . . .
C16 C 0.34597(9) 0.3572(2) -0.0109(2) 0.0415(5) Uani 1 1 d . . . . .
H16 H 0.3778 0.3172 -0.0106 0.050 Uiso 1 1 calc R U . . .
C17 C 0.31781(9) 0.3520(2) 0.0975(2) 0.0421(5) Uani 1 1 d . . . . .
H17 H 0.3302 0.3085 0.1701 0.051 Uiso 1 1 calc R U . . .
C18 C 0.27156(8) 0.4107(2) 0.0987(2) 0.0367(4) Uani 1 1 d . . . . .
C19 C 0.25382(9) 0.4738(2) -0.0089(2) 0.0394(5) Uani 1 1 d . . . . .
H19 H 0.2222 0.5146 -0.0085 0.047 Uiso 1 1 calc R U . . .
C20 C 0.28221(9) 0.4768(2) -0.1161(2) 0.0388(4) Uani 1 1 d . . . . .
H20 H 0.2695 0.5192 -0.1892 0.047 Uiso 1 1 calc R U . . .
C21 C 0.25609(9) 0.3400(2) 0.3072(2) 0.0424(5) Uani 1 1 d . . . . .
H21A H 0.2896 0.3654 0.3462 0.051 Uiso 1 1 calc R U . . .
H21B H 0.2591 0.2578 0.2793 0.051 Uiso 1 1 calc R U . . .
C22 C 0.21504(9) 0.3513(2) 0.4030(2) 0.0423(5) Uani 1 1 d . . . . .
H22A H 0.2239 0.3010 0.4779 0.051 Uiso 1 1 calc R U . . .
H22B H 0.1819 0.3244 0.3634 0.051 Uiso 1 1 calc R U . . .
C23 C 0.21005(9) 0.4773(2) 0.4468(2) 0.0407(5) Uani 1 1 d . . . . .
H23A H 0.2436 0.5047 0.4833 0.049 Uiso 1 1 calc R U . . .
H23B H 0.2003 0.5269 0.3719 0.049 Uiso 1 1 calc R U . . .
C24 C 0.17078(9) 0.4913(2) 0.54538(19) 0.0375(4) Uani 1 1 d . . . . .
C25 C 0.16370(9) 0.6187(2) 0.5875(2) 0.0409(5) Uani 1 1 d . . . . .
C26 C 0.12719(9) 0.6469(2) 0.6963(2) 0.0407(5) Uani 1 1 d . . . . .
C27 C 0.07133(9) 0.6032(2) 0.68002(19) 0.0367(4) Uani 1 1 d . . . . .
C28 C 0.03426(9) 0.6680(2) 0.7670(2) 0.0376(4) Uani 1 1 d . . . . .
C29 C -0.01668(9) 0.6020(2) 0.7841(2) 0.0368(4) Uani 1 1 d . . . . .
C30 C -0.05942(9) 0.6799(2) 0.8355(2) 0.0416(5) Uani 1 1 d . . . . .
C31 C -0.10292(9) 0.6110(2) 0.8943(2) 0.0456(5) Uani 1 1 d . . . . .


_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
F1 C24 1.371(2) . ?
F2 C24 1.350(3) . ?
F3 C25 1.359(3) . ?
F4 C25 1.345(3) . ?
F5 C26 1.345(3) . ?
F6 C26 1.345(3) . ?
F7 C27 1.334(3) . ?
F8 C27 1.344(2) . ?
F9 C28 1.345(3) . ?
F10 C28 1.341(3) . ?
F11 C29 1.335(3) . ?
F12 C29 1.349(2) . ?
F13 C30 1.342(3) . ?
F14 C30 1.339(3) . ?
F15 C31 1.320(3) . ?
F16 C31 1.317(3) . ?
F17 C31 1.333(3) . ?
O1 C18 1.366(3) . yes
O1 C21 1.435(3) . yes
N1 C5 1.339(3) . ?
N1 C1 1.340(3) . ?
N2 C6 1.337(3) . ?
N2 C7 1.341(3) . ?
N3 C8 1.327(4) . ?
N3 C12 1.334(4) . ?
C0AA C6 1.398(3) . ?
C0AA C14 1.399(3) . ?
C0AA H0AA 0.9500 . ?
C1 C2 1.385(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.491(3) . ?
C7 C13 1.391(3) . ?
C7 C8 1.486(3) . ?
C8 C9 1.391(4) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.488(3) . ?
C15 C16 1.390(3) . ?
C15 C20 1.399(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.519(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.521(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.508(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.539(3) . ?
C25 C26 1.563(3) . ?
C26 C27 1.546(3) . ?
C27 C28 1.557(3) . ?
C28 C29 1.553(3) . ?
C29 C30 1.552(3) . ?
C30 C31 1.544(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O1 C21 116.83(18) . . ?
C5 N1 C1 117.8(2) . . ?
C6 N2 C7 117.54(19) . . ?
C8 N3 C12 116.7(3) . . ?
C6 C0AA C14 119.7(2) . . ?
C6 C0AA H0AA 120.2 . . ?
C14 C0AA H0AA 120.2 . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.4(2) . . ?
N1 C5 C6 116.69(19) . . ?
C4 C5 C6 120.8(2) . . ?
N2 C6 C0AA 123.0(2) . . ?
N2 C6 C5 116.48(19) . . ?
C0AA C6 C5 120.5(2) . . ?
N2 C7 C13 123.3(2) . . ?
N2 C7 C8 115.4(2) . . ?
C13 C7 C8 121.3(2) . . ?
N3 C8 C9 123.5(3) . . ?
N3 C8 C7 116.9(2) . . ?
C9 C8 C7 119.5(3) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 117.9(3) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
N3 C12 C11 124.4(4) . . ?
N3 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
C7 C13 C14 119.7(2) . . ?
C7 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C0AA 116.9(2) . . ?
C13 C14 C15 122.0(2) . . ?
C0AA C14 C15 121.1(2) . . ?
C16 C15 C20 117.1(2) . . ?
C16 C15 C14 121.2(2) . . ?
C20 C15 C14 121.7(2) . . ?
C15 C16 C17 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
O1 C18 C17 124.5(2) . . ?
O1 C18 C19 115.9(2) . . ?
C17 C18 C19 119.6(2) . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
O1 C21 C22 107.17(19) . . ?
O1 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O1 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 110.9(2) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 112.4(2) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
F2 C24 F1 106.45(18) . . ?
F2 C24 C23 111.15(18) . . ?
F1 C24 C23 110.60(19) . . ?
F2 C24 C25 108.15(19) . . ?
F1 C24 C25 106.85(17) . . ?
C23 C24 C25 113.3(2) . . ?
F4 C25 F3 107.8(2) . . ?
F4 C25 C24 108.35(18) . . ?
F3 C25 C24 107.88(19) . . ?
F4 C25 C26 107.77(19) . . ?
F3 C25 C26 104.94(18) . . ?
C24 C25 C26 119.6(2) . . ?
F5 C26 F6 107.85(19) . . ?
F5 C26 C27 108.67(19) . . ?
F6 C26 C27 108.4(2) . . ?
F5 C26 C25 107.80(19) . . ?
F6 C26 C25 105.80(19) . . ?
C27 C26 C25 117.89(19) . . ?
F7 C27 F8 109.07(18) . . ?
F7 C27 C26 108.82(19) . . ?
F8 C27 C26 109.16(18) . . ?
F7 C27 C28 108.36(18) . . ?
F8 C27 C28 107.81(18) . . ?
C26 C27 C28 113.54(18) . . ?
F10 C28 F9 109.06(19) . . ?
F10 C28 C29 108.55(19) . . ?
F9 C28 C29 107.83(18) . . ?
F10 C28 C27 108.89(18) . . ?
F9 C28 C27 108.55(18) . . ?
C29 C28 C27 113.88(18) . . ?
F11 C29 F12 108.44(18) . . ?
F11 C29 C30 108.84(18) . . ?
F12 C29 C30 108.17(18) . . ?
F11 C29 C28 108.92(18) . . ?
F12 C29 C28 108.66(18) . . ?
C30 C29 C28 113.70(19) . . ?
F14 C30 F13 108.9(2) . . ?
F14 C30 C31 107.44(19) . . ?
F13 C30 C31 107.7(2) . . ?
F14 C30 C29 109.02(19) . . ?
F13 C30 C29 109.51(19) . . ?
C31 C30 C29 114.1(2) . . ?
F16 C31 F15 109.6(2) . . ?
F16 C31 F17 108.7(2) . . ?
F15 C31 F17 107.9(2) . . ?
F16 C31 C30 110.7(2) . . ?
F15 C31 C30 111.3(2) . . ?
F17 C31 C30 108.6(2) . . ?

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
C5 N1 C1 C2 1.1(4) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C1 N1 C5 C4 -0.5(4) . . . . ?
C1 N1 C5 C6 -177.4(2) . . . . ?
C3 C4 C5 N1 -0.6(4) . . . . ?
C3 C4 C5 C6 176.2(2) . . . . ?
C7 N2 C6 C0AA 1.3(3) . . . . ?
C7 N2 C6 C5 -176.50(19) . . . . ?
C14 C0AA C6 N2 -1.5(3) . . . . ?
C14 C0AA C6 C5 176.2(2) . . . . ?
N1 C5 C6 N2 -172.5(2) . . . . ?
C4 C5 C6 N2 10.6(3) . . . . ?
N1 C5 C6 C0AA 9.6(3) . . . . ?
C4 C5 C6 C0AA -167.3(2) . . . . ?
C6 N2 C7 C13 -0.4(3) . . . . ?
C6 N2 C7 C8 178.4(2) . . . . ?
C12 N3 C8 C9 0.9(6) . . . . ?
C12 N3 C8 C7 179.2(4) . . . . ?
N2 C7 C8 N3 -160.9(3) . . . . ?
C13 C7 C8 N3 18.0(4) . . . . ?
N2 C7 C8 C9 17.5(3) . . . . ?
C13 C7 C8 C9 -163.7(3) . . . . ?
N3 C8 C9 C10 -1.3(5) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C8 N3 C12 C11 -0.4(8) . . . . ?
C10 C11 C12 N3 0.3(9) . . . . ?
N2 C7 C13 C14 -0.2(3) . . . . ?
C8 C7 C13 C14 -179.0(2) . . . . ?
C7 C13 C14 C0AA 0.0(3) . . . . ?
C7 C13 C14 C15 178.8(2) . . . . ?
C6 C0AA C14 C13 0.8(3) . . . . ?
C6 C0AA C14 C15 -178.0(2) . . . . ?
C13 C14 C15 C16 9.2(3) . . . . ?
C0AA C14 C15 C16 -172.1(2) . . . . ?
C13 C14 C15 C20 -169.0(2) . . . . ?
C0AA C14 C15 C20 9.7(3) . . . . ?
C20 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C17 -178.2(2) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C21 O1 C18 C17 -6.4(3) . . . . ?
C21 O1 C18 C19 174.2(2) . . . . ?
C16 C17 C18 O1 -179.0(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
O1 C18 C19 C20 179.7(2) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
C14 C15 C20 C19 178.9(2) . . . . ?
C18 O1 C21 C22 -176.4(2) . . . . ?
O1 C21 C22 C23 -60.0(3) . . . . ?
C21 C22 C23 C24 -178.15(19) . . . . ?
C22 C23 C24 F2 -55.9(3) . . . . ?
C22 C23 C24 F1 62.1(3) . . . . ?
C22 C23 C24 C25 -177.95(18) . . . . ?
F2 C24 C25 F4 -63.3(2) . . . . ?
F1 C24 C25 F4 -177.55(17) . . . . ?
C23 C24 C25 F4 60.4(2) . . . . ?
F2 C24 C25 F3 -179.72(17) . . . . ?
F1 C24 C25 F3 66.0(2) . . . . ?
C23 C24 C25 F3 -56.0(2) . . . . ?
F2 C24 C25 C26 60.6(2) . . . . ?
F1 C24 C25 C26 -53.6(3) . . . . ?
C23 C24 C25 C26 -175.69(19) . . . . ?
F4 C25 C26 F5 -167.47(19) . . . . ?
F3 C25 C26 F5 -52.8(2) . . . . ?
C24 C25 C26 F5 68.3(3) . . . . ?
F4 C25 C26 F6 -52.3(2) . . . . ?
F3 C25 C26 F6 62.4(2) . . . . ?
C24 C25 C26 F6 -176.49(19) . . . . ?
F4 C25 C26 C27 69.1(3) . . . . ?
F3 C25 C26 C27 -176.2(2) . . . . ?
C24 C25 C26 C27 -55.1(3) . . . . ?
F5 C26 C27 F7 -44.8(2) . . . . ?
F6 C26 C27 F7 -161.76(17) . . . . ?
C25 C26 C27 F7 78.2(2) . . . . ?
F5 C26 C27 F8 -163.71(18) . . . . ?
F6 C26 C27 F8 79.3(2) . . . . ?
C25 C26 C27 F8 -40.8(3) . . . . ?
F5 C26 C27 C28 76.0(2) . . . . ?
F6 C26 C27 C28 -41.0(2) . . . . ?
C25 C26 C27 C28 -161.1(2) . . . . ?
F7 C27 C28 F10 -162.16(17) . . . . ?
F8 C27 C28 F10 -44.2(2) . . . . ?
C26 C27 C28 F10 76.8(2) . . . . ?
F7 C27 C28 F9 79.2(2) . . . . ?
F8 C27 C28 F9 -162.85(18) . . . . ?
C26 C27 C28 F9 -41.8(2) . . . . ?
F7 C27 C28 C29 -40.9(2) . . . . ?
F8 C27 C28 C29 77.0(2) . . . . ?
C26 C27 C28 C29 -161.91(18) . . . . ?
F10 C28 C29 F11 -163.05(17) . . . . ?
F9 C28 C29 F11 -45.0(2) . . . . ?
C27 C28 C29 F11 75.5(2) . . . . ?
F10 C28 C29 F12 79.0(2) . . . . ?
F9 C28 C29 F12 -162.98(18) . . . . ?
C27 C28 C29 F12 -42.5(2) . . . . ?
F10 C28 C29 C30 -41.5(2) . . . . ?
F9 C28 C29 C30 76.5(2) . . . . ?
C27 C28 C29 C30 -162.96(18) . . . . ?
F11 C29 C30 F14 -159.40(18) . . . . ?
F12 C29 C30 F14 -41.8(3) . . . . ?
C28 C29 C30 F14 79.0(2) . . . . ?
F11 C29 C30 F13 81.5(2) . . . . ?
F12 C29 C30 F13 -160.87(19) . . . . ?
C28 C29 C30 F13 -40.1(3) . . . . ?
F11 C29 C30 C31 -39.3(3) . . . . ?
F12 C29 C30 C31 78.3(2) . . . . ?
C28 C29 C30 C31 -160.91(19) . . . . ?
F14 C30 C31 F16 70.5(2) . . . . ?
F13 C30 C31 F16 -172.23(19) . . . . ?
C29 C30 C31 F16 -50.4(3) . . . . ?
F14 C30 C31 F15 -167.3(2) . . . . ?
F13 C30 C31 F15 -50.1(3) . . . . ?
C29 C30 C31 F15 71.7(3) . . . . ?
F14 C30 C31 F17 -48.7(3) . . . . ?
F13 C30 C31 F17 68.5(2) . . . . ?
C29 C30 C31 F17 -169.65(19) . . . . ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1477309'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_2                   
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Plate
;
# Added during the CSD deposition process: Friday 29 April 2016 12:02 PM
# end Validation Reply Form

_audit_creation_date             2016-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Cl2 F17 N3 O Zn, C2 H6 O S'
_chemical_formula_sum            'C28 H22 Cl2 F17 N3 O2 S Zn'
_chemical_formula_weight         923.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H16 N3 F17 Zn Cl2'
_chemical_oxdiff_usercomment     'Clear, Colorless, Plate, 0.09 0.07 0.03'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6578(3)
_cell_length_b                   10.7944(4)
_cell_length_c                   20.9475(10)
_cell_angle_alpha                96.942(4)
_cell_angle_beta                 92.184(4)
_cell_angle_gamma                95.173(3)
_cell_volume                     1709.77(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5315
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.1510
_cell_measurement_theta_min      3.4260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.1045
_exptl_crystal_size_mid          0.0744
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12136
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.942
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.0053
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00    7.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.7586  -99.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   25.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.7586  -99.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   59.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9305   37.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   87.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9305  178.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00   84.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9305   37.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega  -55.00   44.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9305  -37.0000   30.0000 99
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0328908000
_diffrn_orient_matrix_UB_12      -0.0001743000
_diffrn_orient_matrix_UB_13      -0.0312066000
_diffrn_orient_matrix_UB_21      -0.0871074000
_diffrn_orient_matrix_UB_22      -0.0059846000
_diffrn_orient_matrix_UB_23      -0.0135539000
_diffrn_orient_matrix_UB_31      0.0011479000
_diffrn_orient_matrix_UB_32      0.0662290000
_diffrn_orient_matrix_UB_33      0.0029759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5461
_reflns_number_total             6666
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+1.2772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C13(H13), C4(H4), C1(H1), C7(H7), C2(H2), C3(H3), C14(H14),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.91533(4) 0.74539(3) 0.10460(2) 0.01468(9) Uani 1 1 d . . . . .
Cl2 Cl 1.00263(9) 0.65210(6) 0.19046(3) 0.02163(15) Uani 1 1 d . . . . .
Cl1 Cl 0.67726(8) 0.85366(6) 0.12378(3) 0.02030(15) Uani 1 1 d . . . . .
S1 S 1.48832(12) 0.51579(7) -0.25835(4) 0.0378(2) Uani 1 1 d . . . . .
F3 F 1.66905(19) 0.88075(14) -0.32233(8) 0.0217(4) Uani 1 1 d . . . . .
F4 F 1.5398(2) 1.04481(14) -0.28313(7) 0.0236(4) Uani 1 1 d . . . . .
F5 F 1.5033(2) 1.12127(14) -0.39663(8) 0.0277(4) Uani 1 1 d . . . . .
F6 F 1.5818(2) 0.94716(14) -0.44652(7) 0.0240(4) Uani 1 1 d . . . . .
F1 F 1.2482(2) 0.94919(16) -0.36698(8) 0.0292(4) Uani 1 1 d . . . . .
F7 F 1.9015(2) 0.98876(14) -0.39802(9) 0.0270(4) Uani 1 1 d . . . . .
F11 F 2.1122(2) 1.12745(15) -0.47241(9) 0.0339(4) Uani 1 1 d . . . . .
F10 F 1.7781(2) 1.14199(17) -0.48829(8) 0.0343(5) Uani 1 1 d . . . . .
F2 F 1.3790(2) 0.77917(15) -0.38894(8) 0.0285(4) Uani 1 1 d . . . . .
O1 O 1.1238(2) 0.80460(16) -0.17361(9) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.9976(3) 0.75637(18) 0.01070(10) 0.0136(5) Uani 1 1 d . . . . .
F12 F 2.1264(2) 1.22587(16) -0.37547(9) 0.0354(5) Uani 1 1 d . . . . .
F8 F 1.8364(2) 1.13383(16) -0.32364(8) 0.0339(4) Uani 1 1 d . . . . .
N3 N 1.1163(3) 0.90656(19) 0.11190(11) 0.0157(5) Uani 1 1 d . . . . .
F9 F 1.7752(2) 1.28792(15) -0.40710(10) 0.0388(5) Uani 1 1 d . . . . .
F14 F 1.9756(2) 1.35318(17) -0.50907(10) 0.0419(5) Uani 1 1 d . . . . .
F17 F 2.3068(2) 1.48296(17) -0.49600(13) 0.0578(7) Uani 1 1 d . . . . .
N1 N 0.7939(3) 0.57404(18) 0.04624(11) 0.0146(5) Uani 1 1 d . . . . .
C21 C 1.6047(3) 1.0266(2) -0.39202(13) 0.0182(6) Uani 1 1 d . . . . .
F13 F 2.0740(3) 1.43798(16) -0.41388(11) 0.0472(5) Uani 1 1 d . . . . .
C11 C 1.1766(3) 0.9388(2) 0.05651(13) 0.0140(5) Uani 1 1 d . . . . .
C9 C 1.1504(3) 0.8703(2) -0.06386(13) 0.0149(5) Uani 1 1 d . . . . .
H9 H 1.2263 0.9406 -0.0720 0.018 Uiso 1 1 calc R . . . .
C18 C 1.3068(3) 0.8336(2) -0.28128(13) 0.0188(6) Uani 1 1 d . . . . .
H18A H 1.3132 0.9063 -0.2473 0.023 Uiso 1 1 calc R . . . .
H18B H 1.3880 0.7743 -0.2677 0.023 Uiso 1 1 calc R . . . .
C12 C 1.2933(3) 1.0447(2) 0.05448(13) 0.0176(6) Uani 1 1 d . . . . .
H12 H 1.3362 1.0653 0.0148 0.021 Uiso 1 1 calc R . . . .
C20 C 1.5448(3) 0.9580(2) -0.33463(13) 0.0173(6) Uani 1 1 d . . . . .
C6 C 0.9330(3) 0.6701(2) -0.03808(13) 0.0138(5) Uani 1 1 d . . . . .
C19 C 1.3654(3) 0.8778(2) -0.34290(13) 0.0180(6) Uani 1 1 d . . . . .
C5 C 0.8169(3) 0.5655(2) -0.01727(13) 0.0140(5) Uani 1 1 d . . . . .
C13 C 1.3452(3) 1.1193(2) 0.11163(14) 0.0201(6) Uani 1 1 d . . . . .
H13 H 1.4247 1.1922 0.1116 0.024 Uiso 1 1 calc R . . . .
F16 F 2.3936(3) 1.3389(2) -0.44387(15) 0.0822(10) Uani 1 1 d . . . . .
C4 C 0.7426(3) 0.4650(2) -0.06032(13) 0.0168(6) Uani 1 1 d . . . . .
H4 H 0.7617 0.4611 -0.1050 0.020 Uiso 1 1 calc R . . . .
C24 C 2.0469(4) 1.2177(2) -0.43378(14) 0.0218(6) Uani 1 1 d . . . . .
C1 C 0.6945(3) 0.4827(2) 0.06866(14) 0.0186(6) Uani 1 1 d . . . . .
H1 H 0.6770 0.4885 0.1135 0.022 Uiso 1 1 calc R . . . .
C10 C 1.1073(3) 0.8539(2) -0.00195(13) 0.0136(5) Uani 1 1 d . . . . .
C7 C 0.9710(3) 0.6780(2) -0.10138(13) 0.0156(5) Uani 1 1 d . . . . .
H7 H 0.9245 0.6152 -0.1349 0.019 Uiso 1 1 calc R . . . .
C8 C 1.0798(3) 0.7811(2) -0.11439(13) 0.0159(6) Uani 1 1 d . . . . .
C22 C 1.7997(3) 1.0824(2) -0.38438(13) 0.0183(6) Uani 1 1 d . . . . .
C2 C 0.6156(3) 0.3793(2) 0.02855(14) 0.0191(6) Uani 1 1 d . . . . .
H2 H 0.5455 0.3155 0.0458 0.023 Uiso 1 1 calc R . . . .
C23 C 1.8469(4) 1.1834(2) -0.42926(14) 0.0206(6) Uani 1 1 d . . . . .
C16 C 1.0722(4) 0.7106(3) -0.22740(13) 0.0216(6) Uani 1 1 d . . . . .
H16A H 0.9444 0.6858 -0.2282 0.026 Uiso 1 1 calc R . . . .
H16B H 1.1353 0.6352 -0.2244 0.026 Uiso 1 1 calc R . . . .
C25 C 2.0895(4) 1.3443(3) -0.46061(16) 0.0273(7) Uani 1 1 d . . . . .
C3 C 0.6401(3) 0.3706(2) -0.03645(14) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.5873 0.3006 -0.0646 0.024 Uiso 1 1 calc R . . . .
C14 C 1.2806(3) 1.0871(2) 0.16867(14) 0.0204(6) Uani 1 1 d . . . . .
H14 H 1.3132 1.1381 0.2083 0.025 Uiso 1 1 calc R . . . .
F15 F 2.2864(4) 1.2939(2) -0.54096(15) 0.0803(9) Uani 1 1 d . . . . .
O2 O 1.5518(4) 0.5981(2) -0.19882(12) 0.0535(7) Uani 1 1 d . . . . .
C17 C 1.1198(4) 0.7693(3) -0.28774(14) 0.0233(6) Uani 1 1 d . . . . .
H17A H 1.0365 0.8315 -0.2955 0.028 Uiso 1 1 calc R . . . .
H17B H 1.1090 0.7034 -0.3253 0.028 Uiso 1 1 calc R . . . .
C15 C 1.1680(3) 0.9796(2) 0.16702(13) 0.0198(6) Uani 1 1 d . . . . .
H15 H 1.1255 0.9564 0.2063 0.024 Uiso 1 1 calc R . . . .
C26 C 2.2745(4) 1.3650(3) -0.4858(2) 0.0451(10) Uani 1 1 d . . . . .
C28 C 1.4950(5) 0.3572(3) -0.24300(18) 0.0389(8) Uani 1 1 d . . . . .
H28A H 1.6114 0.3462 -0.2247 0.058 Uiso 1 1 calc GR . . . .
H28B H 1.4713 0.3011 -0.2834 0.058 Uiso 1 1 calc GR . . . .
H28C H 1.4058 0.3372 -0.2125 0.058 Uiso 1 1 calc GR . . . .
C27 C 1.6626(5) 0.5209(3) -0.31163(19) 0.0519(10) Uani 1 1 d . . . . .
H27A H 1.6893 0.6070 -0.3211 0.078 Uiso 1 1 calc GR . . . .
H27B H 1.6279 0.4660 -0.3517 0.078 Uiso 1 1 calc GR . . . .
H27C H 1.7669 0.4924 -0.2915 0.078 Uiso 1 1 calc GR . . . .


_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 Cl2 2.2721(7) . ?
Zn1 Cl1 2.2754(7) . ?
Zn1 N2 2.102(2) . ?
Zn1 N3 2.203(2) . ?
Zn1 N1 2.199(2) . ?
S1 O2 1.480(2) . ?
S1 C28 1.785(3) . ?
S1 C27 1.773(4) . ?
F3 C20 1.357(3) . ?
F4 C20 1.345(3) . ?
F5 C21 1.348(3) . ?
F6 C21 1.338(3) . ?
F1 C19 1.356(3) . ?
F7 C22 1.342(3) . ?
F11 C24 1.335(3) . ?
F10 C23 1.334(3) . ?
F2 C19 1.361(3) . ?
O1 C8 1.345(3) . ?
O1 C16 1.440(3) . ?
N2 C6 1.343(3) . ?
N2 C10 1.345(3) . ?
F12 C24 1.333(3) . ?
F8 C22 1.334(3) . ?
N3 C11 1.338(3) . ?
N3 C15 1.342(3) . ?
F9 C23 1.339(3) . ?
F14 C25 1.331(3) . ?
F17 C26 1.320(3) . ?
N1 C5 1.342(3) . ?
N1 C1 1.332(3) . ?
C21 C20 1.549(4) . ?
C21 C22 1.554(4) . ?
F13 C25 1.336(4) . ?
C11 C12 1.392(3) . ?
C11 C10 1.487(4) . ?
C9 C10 1.378(4) . ?
C9 C8 1.398(4) . ?
C18 C19 1.499(4) . ?
C18 C17 1.528(3) . ?
C12 C13 1.383(4) . ?
C20 C19 1.549(4) . ?
C6 C5 1.491(3) . ?
C6 C7 1.379(4) . ?
C5 C4 1.388(4) . ?
C13 C14 1.381(4) . ?
F16 C26 1.314(4) . ?
C4 C3 1.383(4) . ?
C24 C23 1.552(4) . ?
C24 C25 1.553(4) . ?
C1 C2 1.389(4) . ?
C7 C8 1.389(3) . ?
C22 C23 1.551(4) . ?
C2 C3 1.375(4) . ?
C16 C17 1.522(4) . ?
C25 C26 1.538(4) . ?
C14 C15 1.378(4) . ?
F15 C26 1.319(5) . ?

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
Cl2 Zn1 Cl1 112.75(3) . . ?
N2 Zn1 Cl2 136.15(6) . . ?
N2 Zn1 Cl1 111.10(6) . . ?
N2 Zn1 N3 73.91(8) . . ?
N2 Zn1 N1 74.28(8) . . ?
N3 Zn1 Cl2 100.15(6) . . ?
N3 Zn1 Cl1 98.10(6) . . ?
N1 Zn1 Cl2 96.70(6) . . ?
N1 Zn1 Cl1 101.19(6) . . ?
N1 Zn1 N3 147.03(8) . . ?
O2 S1 C28 107.87(16) . . ?
O2 S1 C27 106.27(17) . . ?
C27 S1 C28 97.74(18) . . ?
C8 O1 C16 118.58(19) . . ?
C6 N2 Zn1 120.34(16) . . ?
C6 N2 C10 119.2(2) . . ?
C10 N2 Zn1 120.38(17) . . ?
C11 N3 Zn1 116.62(17) . . ?
C11 N3 C15 118.9(2) . . ?
C15 N3 Zn1 124.14(17) . . ?
C5 N1 Zn1 116.24(16) . . ?
C1 N1 Zn1 125.16(19) . . ?
C1 N1 C5 118.5(2) . . ?
F5 C21 C20 108.1(2) . . ?
F5 C21 C22 108.3(2) . . ?
F6 C21 F5 108.7(2) . . ?
F6 C21 C20 109.5(2) . . ?
F6 C21 C22 108.8(2) . . ?
C20 C21 C22 113.3(2) . . ?
N3 C11 C12 122.0(2) . . ?
N3 C11 C10 114.7(2) . . ?
C12 C11 C10 123.3(2) . . ?
C10 C9 C8 118.5(2) . . ?
C19 C18 C17 112.5(2) . . ?
C13 C12 C11 118.5(2) . . ?
F3 C20 C21 107.3(2) . . ?
F3 C20 C19 107.4(2) . . ?
F4 C20 F3 108.6(2) . . ?
F4 C20 C21 107.8(2) . . ?
F4 C20 C19 108.0(2) . . ?
C19 C20 C21 117.4(2) . . ?
N2 C6 C5 113.7(2) . . ?
N2 C6 C7 122.9(2) . . ?
C7 C6 C5 123.4(2) . . ?
F1 C19 F2 106.6(2) . . ?
F1 C19 C18 111.3(2) . . ?
F1 C19 C20 106.9(2) . . ?
F2 C19 C18 111.1(2) . . ?
F2 C19 C20 107.9(2) . . ?
C18 C19 C20 112.8(2) . . ?
N1 C5 C6 115.0(2) . . ?
N1 C5 C4 122.6(2) . . ?
C4 C5 C6 122.3(2) . . ?
C14 C13 C12 119.5(2) . . ?
C3 C4 C5 118.3(3) . . ?
F11 C24 C23 109.0(2) . . ?
F11 C24 C25 108.5(2) . . ?
F12 C24 F11 108.8(2) . . ?
F12 C24 C23 109.6(2) . . ?
F12 C24 C25 108.1(2) . . ?
C23 C24 C25 112.8(2) . . ?
N1 C1 C2 122.1(3) . . ?
N2 C10 C11 113.8(2) . . ?
N2 C10 C9 121.8(2) . . ?
C9 C10 C11 124.4(2) . . ?
C6 C7 C8 117.7(2) . . ?
O1 C8 C9 115.3(2) . . ?
O1 C8 C7 124.8(2) . . ?
C7 C8 C9 119.9(2) . . ?
F7 C22 C21 108.3(2) . . ?
F7 C22 C23 107.9(2) . . ?
F8 C22 F7 108.9(2) . . ?
F8 C22 C21 109.4(2) . . ?
F8 C22 C23 108.2(2) . . ?
C23 C22 C21 114.0(2) . . ?
C3 C2 C1 119.2(2) . . ?
F10 C23 F9 109.0(2) . . ?
F10 C23 C24 108.4(2) . . ?
F10 C23 C22 108.6(2) . . ?
F9 C23 C24 108.0(2) . . ?
F9 C23 C22 108.3(2) . . ?
C22 C23 C24 114.4(2) . . ?
O1 C16 C17 106.5(2) . . ?
F14 C25 F13 108.8(2) . . ?
F14 C25 C24 109.5(2) . . ?
F14 C25 C26 107.1(3) . . ?
F13 C25 C24 108.9(3) . . ?
F13 C25 C26 107.1(3) . . ?
C26 C25 C24 115.3(2) . . ?
C2 C3 C4 119.2(2) . . ?
C15 C14 C13 118.7(3) . . ?
C16 C17 C18 111.4(2) . . ?
N3 C15 C14 122.4(3) . . ?
F17 C26 C25 109.7(3) . . ?
F16 C26 F17 108.9(3) . . ?
F16 C26 C25 110.6(3) . . ?
F16 C26 F15 109.2(3) . . ?
F15 C26 F17 107.8(3) . . ?
F15 C26 C25 110.5(3) . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11 -2 -4 0.0315 10.9992 -2.0089 -3.9969 0.4869 -0.8919 -0.1323
-11 2 4 0.0429 -10.9992 2.0089 3.9969 -0.4869 0.8919 0.1323
-1 15 -1 0.0459 -0.9863 14.9858 -0.9913 -0.0041 0.0097 0.9884
0 -15 1 0.0444 -0.0135 -14.9849 0.9906 -0.0287 0.0774 -0.9895
1 1 29 0.0281 0.9853 1.0067 29.0227 -0.8735 -0.4852 0.1542
-1 -1 -29 0.0100 -0.9853 -1.0067 -29.0227 0.8735 0.4852 -0.1542


_ins_header                      
;
TITL 2 in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073   7.657845  10.794445  20.947549  96.9416  92.1842  95.1730
ZERR    2.00   0.000317   0.000448   0.001008   0.0037   0.0036   0.0034
LATT  1
SFAC C H N F Cl Zn
UNIT 42.00 32.00 6.00 34.00 4.00 2.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1477310'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 Cl2 F17 Hg N3 O, C2 H3 N'
_chemical_formula_sum            'C28 H19 Cl2 F17 Hg N4 O'
_chemical_formula_weight         1021.96

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.3556(2)
_cell_length_b                   13.2198(2)
_cell_length_c                   38.0862(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.0770(14)
_cell_angle_gamma                90
_cell_volume                     6673.17(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    29872
_cell_measurement_theta_min      4.6920
_cell_measurement_theta_max      76.4050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    10.942
_shelx_estimated_absorpt_T_min   0.238
_shelx_estimated_absorpt_T_max   0.542
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            52501
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         4.680
_diffrn_reflns_theta_max         77.145
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7024
_reflns_number_gt                6778
_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       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0336P)²+175.2044P] 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         7024
_refine_ls_number_parameters     596
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.096
_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
Hg1 Hg 0.29055(2) -0.11642(2) 0.18887(2) 0.03178(10) Uani 1 1 d . . . . .
Cl1 Cl 0.37770(13) -0.18849(15) 0.14236(4) 0.0359(4) Uani 1 1 d . . . . .
Cl2 Cl 0.10646(13) -0.13251(13) 0.18614(6) 0.0397(4) Uani 1 1 d . . . . .
F1 F 0.5080(4) 0.3190(4) 0.43301(16) 0.0575(14) Uani 1 1 d . . . . .
F2 F 0.4427(4) 0.2045(4) 0.46384(11) 0.0465(12) Uani 1 1 d . . . . .
F3 F 0.3234(4) 0.3972(4) 0.41150(11) 0.0433(11) Uani 1 1 d . . . . .
F4 F 0.2526(3) 0.2771(4) 0.43938(12) 0.0404(10) Uani 1 1 d . . . . .
F14 F 0.2515(4) 0.7099(4) 0.55497(14) 0.0533(13) Uani 1 1 d . U . . .
F5 F 0.4157(7) 0.4787(8) 0.4664(3) 0.046(2) Uani 0.5 1 d D U P A 1
F6 F 0.3977(10) 0.3566(9) 0.5014(3) 0.053(3) Uani 0.5 1 d D U P A 1
F7 F 0.1693(8) 0.4298(9) 0.4667(3) 0.056(3) Uani 0.5 1 d . U P B 1
F8 F 0.2777(9) 0.5487(8) 0.4564(3) 0.053(2) Uani 0.5 1 d . U P B 1
F9 F 0.3415(10) 0.5597(10) 0.5262(4) 0.046(3) Uani 0.5 1 d . U P C 1
F10 F 0.2450(10) 0.4364(9) 0.5379(3) 0.062(3) Uani 0.5 1 d . U P C 1
F11 F 0.0824(10) 0.5298(12) 0.5180(4) 0.067(4) Uani 0.5 1 d . U P D 1
F12 F 0.1549(8) 0.6501(8) 0.4919(2) 0.046(2) Uani 0.5 1 d . U P D 1
F13 F 0.2045(8) 0.5831(8) 0.5809(2) 0.049(2) Uani 0.5 1 d . U P D 1
F15 F 0.0100(10) 0.6350(11) 0.5693(4) 0.068(3) Uani 0.5 1 d . U P D 1
F16 F 0.1004(9) 0.7583(11) 0.5906(3) 0.062(3) Uani 0.5 1 d . U P D 1
F17 F 0.0442(8) 0.7584(8) 0.5352(2) 0.049(2) Uani 0.5 1 d . U P D 1
F7B F 0.2013(8) 0.3834(8) 0.4957(3) 0.052(2) Uani 0.5 1 d . U P B 2
F8B F 0.2021(8) 0.4876(9) 0.4516(2) 0.048(2) Uani 0.5 1 d . U P B 2
F9B F 0.2982(9) 0.6243(8) 0.4914(3) 0.059(3) Uani 0.5 1 d . U P C 2
F10B F 0.3377(12) 0.5170(12) 0.5348(4) 0.055(4) Uani 0.5 1 d . U P C 2
F11B F 0.1591(10) 0.5073(9) 0.5509(3) 0.062(3) Uani 0.5 1 d . U P D 2
F12B F 0.0895(9) 0.5604(11) 0.4994(3) 0.057(3) Uani 0.5 1 d . U P D 2
F13B F 0.1479(9) 0.7429(9) 0.5097(3) 0.059(3) Uani 0.5 1 d . U P D 2
F15B F -0.0049(9) 0.6687(12) 0.5478(4) 0.068(3) Uani 0.5 1 d . U P D 2
F16B F 0.1050(10) 0.6611(11) 0.5932(3) 0.065(3) Uani 0.5 1 d . U P D 2
F17B F 0.0780(11) 0.8016(11) 0.5673(4) 0.076(4) Uani 0.5 1 d . U P D 2
F5B F 0.4363(7) 0.4352(11) 0.4806(3) 0.058(3) Uani 0.5 1 d D U P A 2
F6B F 0.3417(9) 0.3240(8) 0.5004(2) 0.048(3) Uani 0.5 1 d D U P A 2
O1 O 0.4501(4) 0.0987(4) 0.33827(12) 0.0323(11) Uani 1 1 d . . . . .
N1 N 0.3113(4) 0.0652(5) 0.18374(15) 0.0306(12) Uani 1 1 d . . . . .
N2 N 0.3661(4) -0.0423(4) 0.24269(15) 0.0260(11) Uani 1 1 d . . . . .
N3 N 0.3419(4) -0.2409(4) 0.23337(15) 0.0280(11) Uani 1 1 d . . . . .
C1 C 0.2869(6) 0.1171(7) 0.1535(2) 0.0408(18) Uani 1 1 d . . . . .
H1 H 0.2605 0.0804 0.1329 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2980(6) 0.2210(7) 0.1506(2) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.2808 0.2544 0.1286 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3346(6) 0.2738(7) 0.1802(2) 0.0441(19) Uani 1 1 d . . . . .
H3 H 0.3423 0.3451 0.1791 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3603(6) 0.2232(6) 0.2120(2) 0.0348(15) Uani 1 1 d . . . . .
H4 H 0.3869 0.2590 0.2327 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3464(5) 0.1188(6) 0.21283(18) 0.0284(13) Uani 1 1 d . . . . .
C6 C 0.3719(5) 0.0592(5) 0.24564(18) 0.0251(13) Uani 1 1 d . . . . .
C7 C 0.4003(5) 0.1062(5) 0.27813(18) 0.0277(13) Uani 1 1 d . . . . .
H7 H 0.4043 0.1778 0.2796 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4228(5) 0.0475(5) 0.30829(18) 0.0277(13) Uani 1 1 d . . . . .
C9 C 0.4163(5) -0.0575(6) 0.30517(18) 0.0292(14) Uani 1 1 d . . . . .
H9 H 0.4312 -0.0997 0.3253 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3874(5) -0.0991(5) 0.27183(17) 0.0257(13) Uani 1 1 d . . . . .
C11 C 0.3817(5) -0.2111(5) 0.26612(17) 0.0259(13) Uani 1 1 d . . . . .
C12 C 0.4174(5) -0.2799(5) 0.29209(19) 0.0294(14) Uani 1 1 d . . . . .
H12 H 0.4466 -0.2569 0.3147 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4100(5) -0.3823(6) 0.2848(2) 0.0372(16) Uani 1 1 d . . . . .
H13 H 0.4323 -0.4305 0.3026 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3695(5) -0.4140(6) 0.2512(2) 0.0355(16) Uani 1 1 d . . . . .
H14 H 0.3646 -0.4837 0.2453 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3365(5) -0.3397(6) 0.2265(2) 0.0324(15) Uani 1 1 d . . . . .
H15 H 0.3086 -0.3606 0.2035 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4663(6) 0.0430(6) 0.37113(18) 0.0333(15) Uani 1 1 d . . . . .
H16A H 0.5227 -0.0054 0.3707 0.040 Uiso 1 1 calc R U . . .
H16B H 0.4049 0.0047 0.3749 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4911(6) 0.1195(6) 0.40015(19) 0.0369(16) Uani 1 1 d . . . . .
H17A H 0.5529 0.1567 0.3960 0.044 Uiso 1 1 calc R U . . .
H17B H 0.5049 0.0839 0.4231 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4050(6) 0.1951(6) 0.40202(18) 0.0346(16) Uani 1 1 d . . . . .
H18A H 0.3976 0.2376 0.3805 0.041 Uiso 1 1 calc R U . . .
H18B H 0.3411 0.1578 0.4028 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4244(6) 0.2616(6) 0.43403(19) 0.0345(15) Uani 1 1 d . . . . .
C20 C 0.3363(6) 0.3328(5) 0.43916(18) 0.0312(14) Uani 1 1 d . . . . .
C21 C 0.3465(6) 0.3986(6) 0.47320(19) 0.0426(19) Uani 1 1 d D . . . .
C22 C 0.2574(6) 0.4625(7) 0.4796(2) 0.0433(19) Uani 1 1 d . . . . .
C23 C 0.2612(8) 0.5278(10) 0.5119(3) 0.069(4) Uani 1 1 d . . . . .
C24 C 0.1688(6) 0.5796(7) 0.5213(2) 0.0432(18) Uani 1 1 d . . . . .
C25 C 0.1741(13) 0.6419(14) 0.5542(5) 0.036(4) Uani 0.5 1 d . . P D .
C25B C 0.1666(16) 0.6821(17) 0.5388(6) 0.049(4) Uani 0.5 1 d . . P D .
C26 C 0.0816(7) 0.7029(7) 0.5618(2) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.2001(8) 0.0122(8) 0.3546(3) 0.080(3) Uani 1 1 d . . . . .
C27 C 0.1291(8) 0.0295(7) 0.3677(3) 0.056(2) Uani 1 1 d . . . . .
C28 C 0.0383(8) 0.0504(9) 0.3830(3) 0.063(3) Uani 1 1 d . . . . .
H28A H 0.0180 0.1208 0.3782 0.094 Uiso 1 1 calc R U . . .
H28B H 0.0505 0.0397 0.4087 0.094 Uiso 1 1 calc R U . . .
H28C H -0.0155 0.0050 0.3728 0.094 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
Hg1 N2 2.381(6) . yes
Hg1 N3 2.401(6) . yes
Hg1 N1 2.427(7) . yes
Hg1 Cl1 2.4308(17) . yes
Hg1 Cl2 2.4571(18) . yes
F1 C19 1.355(9) . ?
F2 C19 1.360(9) . ?
F3 C20 1.349(8) . ?
F4 C20 1.339(9) . ?
F14 C25B 1.28(2) . ?
F14 C25 1.37(2) . ?
F5 C21 1.451(11) . ?
F6 C21 1.323(10) . ?
F7 C22 1.291(13) . ?
F8 C22 1.486(14) . ?
F9 C23 1.217(17) . ?
F10 C23 1.593(18) . ?
F11 C24 1.320(16) . ?
F12 C24 1.449(13) . ?
F12 C25B 1.82(2) . ?
F13 C25 1.30(2) . ?
F15 C26 1.367(16) . ?
F16 C26 1.317(14) . ?
F17 C26 1.300(13) . ?
F7B C22 1.465(14) . ?
F8B C22 1.263(12) . ?
F9B C23 1.605(18) . ?
F10B C23 1.268(17) . ?
F11B C24 1.497(14) . ?
F11B C25 1.79(2) . ?
F12B C24 1.288(14) . ?
F13B C25B 1.37(3) . ?
F15B C26 1.292(15) . ?
F16B C26 1.319(15) . ?
F16B C25 1.86(2) . ?
F17B C26 1.324(17) . ?
F5B C21 1.292(11) . ?
F6B C21 1.439(10) . ?
O1 C8 1.339(8) . ?
O1 C16 1.445(8) . ?
N1 C1 1.346(9) . ?
N1 C5 1.350(9) . ?
N2 C10 1.341(9) . ?
N2 C6 1.348(9) . ?
N3 C15 1.332(10) . ?
N3 C11 1.353(9) . ?
C1 C2 1.388(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.481(9) . ?
C6 C7 1.394(9) . ?
C7 C8 1.388(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(10) . ?
C9 C10 1.394(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.498(9) . ?
C11 C12 1.384(9) . ?
C12 C13 1.384(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.504(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.500(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.538(10) . ?
C20 C21 1.553(10) . ?
C21 C22 1.504(11) . ?
C22 C23 1.499(12) . ?
C23 C24 1.492(12) . ?
C24 C25 1.494(18) . ?
C24 C25B 1.51(2) . ?
C25 C25B 0.79(2) . ?
C25 C26 1.532(18) . ?
C25B C26 1.54(2) . ?
N4 C27 1.147(14) . ?
C27 C28 1.436(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N2 Hg1 N3 67.7(2) . . ?
N2 Hg1 N1 67.77(19) . . ?
N3 Hg1 N1 135.17(19) . . ?
N2 Hg1 Cl1 126.76(13) . . ?
N3 Hg1 Cl1 97.18(14) . . ?
N1 Hg1 Cl1 105.03(14) . . ?
N2 Hg1 Cl2 112.82(13) . . ?
N3 Hg1 Cl2 99.67(14) . . ?
N1 Hg1 Cl2 101.87(14) . . ?
Cl1 Hg1 Cl2 120.11(6) . . ?
C25B F14 C25 34.4(10) . . ?
C24 F12 C25B 53.6(8) . . ?
C24 F11B C25 53.1(7) . . ?
C26 F16B C25 54.4(7) . . ?
C8 O1 C16 118.5(6) . . ?
C1 N1 C5 117.3(7) . . ?
C1 N1 Hg1 123.7(5) . . ?
C5 N1 Hg1 119.0(5) . . ?
C10 N2 C6 119.0(6) . . ?
C10 N2 Hg1 120.4(5) . . ?
C6 N2 Hg1 119.7(4) . . ?
C15 N3 C11 118.1(6) . . ?
C15 N3 Hg1 122.0(5) . . ?
C11 N3 Hg1 119.8(5) . . ?
N1 C1 C2 123.8(8) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.1(7) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.3(7) . . ?
N1 C5 C6 115.7(6) . . ?
C4 C5 C6 122.0(7) . . ?
N2 C6 C7 121.6(6) . . ?
N2 C6 C5 117.0(6) . . ?
C7 C6 C5 121.4(6) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O1 C8 C7 115.6(6) . . ?
O1 C8 C9 125.7(6) . . ?
C7 C8 C9 118.7(6) . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 122.7(6) . . ?
N2 C10 C11 115.6(6) . . ?
C9 C10 C11 121.7(6) . . ?
N3 C11 C12 122.0(6) . . ?
N3 C11 C10 115.4(6) . . ?
C12 C11 C10 122.6(6) . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.2(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 117.7(7) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N3 C15 C14 123.7(7) . . ?
N3 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
O1 C16 C17 106.8(6) . . ?
O1 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
O1 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 C18 112.0(6) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 111.4(6) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
F1 C19 F2 105.7(6) . . ?
F1 C19 C18 111.4(6) . . ?
F2 C19 C18 110.4(6) . . ?
F1 C19 C20 107.9(6) . . ?
F2 C19 C20 107.2(6) . . ?
C18 C19 C20 113.8(6) . . ?
F4 C20 F3 109.0(6) . . ?
F4 C20 C19 108.4(6) . . ?
F3 C20 C19 108.3(6) . . ?
F4 C20 C21 106.9(6) . . ?
F3 C20 C21 106.7(6) . . ?
C19 C20 C21 117.3(6) . . ?
F5B C21 F6B 102.8(9) . . ?
F6 C21 F5 100.1(9) . . ?
F5B C21 C22 119.2(9) . . ?
F6 C21 C22 116.4(8) . . ?
F6B C21 C22 99.4(7) . . ?
F5 C21 C22 98.8(7) . . ?
F5B C21 C20 112.0(8) . . ?
F6 C21 C20 115.2(7) . . ?
F6B C21 C20 102.1(7) . . ?
F5 C21 C20 104.6(7) . . ?
C22 C21 C20 117.4(6) . . ?
F8B C22 F7B 105.3(10) . . ?
F7 C22 F8 104.8(10) . . ?
F8B C22 C23 119.9(9) . . ?
F7 C22 C23 116.2(9) . . ?
F7B C22 C23 92.0(9) . . ?
F8 C22 C23 93.2(9) . . ?
F8B C22 C21 113.8(8) . . ?
F7 C22 C21 116.9(8) . . ?
F7B C22 C21 97.0(8) . . ?
F8 C22 C21 97.4(7) . . ?
C23 C22 C21 120.6(7) . . ?
F9 C23 C24 116.3(10) . . ?
F10B C23 C24 120.5(10) . . ?
F9 C23 C22 120.4(10) . . ?
F10B C23 C22 116.4(10) . . ?
C24 C23 C22 121.0(8) . . ?
F9 C23 F10 99.4(11) . . ?
C24 C23 F10 91.2(9) . . ?
C22 C23 F10 94.6(9) . . ?
F10B C23 F9B 98.9(12) . . ?
C24 C23 F9B 93.7(9) . . ?
C22 C23 F9B 92.3(9) . . ?
F11 C24 F12 102.8(10) . . ?
F12B C24 C23 113.2(9) . . ?
F11 C24 C23 119.2(10) . . ?
F12 C24 C23 98.2(9) . . ?
F12B C24 C25 126.8(11) . . ?
F11 C24 C25 107.6(12) . . ?
F12 C24 C25 106.3(10) . . ?
C23 C24 C25 119.9(9) . . ?
F12B C24 F11B 102.7(11) . . ?
C23 C24 F11B 92.2(9) . . ?
C25 C24 F11B 73.7(10) . . ?
F12B C24 C25B 113.7(12) . . ?
F11 C24 C25B 115.0(12) . . ?
F12 C24 C25B 76.0(11) . . ?
C23 C24 C25B 125.3(11) . . ?
C25 C24 C25B 30.3(9) . . ?
F11B C24 C25B 103.3(11) . . ?
C25B C25 F13 169(3) . . ?
C25B C25 F14 66(2) . . ?
F13 C25 F14 102.2(13) . . ?
C25B C25 C24 76(2) . . ?
F13 C25 C24 107.7(13) . . ?
F14 C25 C24 109.8(13) . . ?
C25B C25 C26 76(2) . . ?
F13 C25 C26 110.3(13) . . ?
F14 C25 C26 106.0(12) . . ?
C24 C25 C26 119.5(12) . . ?
C25B C25 F11B 128(2) . . ?
F14 C25 F11B 136.9(12) . . ?
C24 C25 F11B 53.2(8) . . ?
C26 C25 F11B 116.7(13) . . ?
C25B C25 F16B 118(2) . . ?
F14 C25 F16B 109.9(11) . . ?
C24 C25 F16B 140.2(14) . . ?
C26 C25 F16B 44.4(7) . . ?
F11B C25 F16B 97.4(11) . . ?
C25 C25B F14 79(2) . . ?
C25 C25B F13B 173(3) . . ?
F14 C25B F13B 106.5(17) . . ?
C25 C25B C24 74(2) . . ?
F14 C25B C24 114.0(15) . . ?
F13B C25B C24 100.2(14) . . ?
C25 C25B C26 75(2) . . ?
F14 C25B C26 110.4(14) . . ?
F13B C25B C26 106.4(15) . . ?
C24 C25B C26 117.8(15) . . ?
C25 C25B F12 124(2) . . ?
F14 C25B F12 120.1(14) . . ?
C24 C25B F12 50.4(7) . . ?
C26 C25B F12 128.1(14) . . ?
F17 C26 F16 110.5(10) . . ?
F15B C26 F16B 109.1(12) . . ?
F15B C26 F17B 111.2(12) . . ?
F16B C26 F17B 106.2(11) . . ?
F17 C26 F15 108.8(11) . . ?
F16 C26 F15 104.9(11) . . ?
F15B C26 C25 116.0(11) . . ?
F17 C26 C25 113.0(10) . . ?
F16 C26 C25 112.0(10) . . ?
F16B C26 C25 81.1(10) . . ?
F17B C26 C25 126.4(12) . . ?
F15 C26 C25 107.2(11) . . ?
F15B C26 C25B 112.8(11) . . ?
F17 C26 C25B 84.1(11) . . ?
F16 C26 C25B 119.5(12) . . ?
F16B C26 C25B 109.4(12) . . ?
F17B C26 C25B 108.0(12) . . ?
F15 C26 C25B 125.9(12) . . ?
C25 C26 C25B 29.6(9) . . ?
N4 C27 C28 178.3(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
C5 N1 C1 C2 1.5(12) . . . . ?
Hg1 N1 C1 C2 179.5(6) . . . . ?
N1 C1 C2 C3 -1.0(13) . . . . ?
C1 C2 C3 C4 0.7(13) . . . . ?
C2 C3 C4 C5 -1.1(12) . . . . ?
C1 N1 C5 C4 -2.0(10) . . . . ?
Hg1 N1 C5 C4 180.0(5) . . . . ?
C1 N1 C5 C6 179.7(6) . . . . ?
Hg1 N1 C5 C6 1.6(7) . . . . ?
C3 C4 C5 N1 1.8(11) . . . . ?
C3 C4 C5 C6 -179.9(7) . . . . ?
C10 N2 C6 C7 0.7(9) . . . . ?
Hg1 N2 C6 C7 169.5(5) . . . . ?
C10 N2 C6 C5 -179.2(5) . . . . ?
Hg1 N2 C6 C5 -10.3(7) . . . . ?
N1 C5 C6 N2 5.6(8) . . . . ?
C4 C5 C6 N2 -172.8(6) . . . . ?
N1 C5 C6 C7 -174.3(6) . . . . ?
C4 C5 C6 C7 7.4(10) . . . . ?
N2 C6 C7 C8 -0.4(10) . . . . ?
C5 C6 C7 C8 179.4(6) . . . . ?
C16 O1 C8 C7 174.9(6) . . . . ?
C16 O1 C8 C9 -5.7(10) . . . . ?
C6 C7 C8 O1 179.6(6) . . . . ?
C6 C7 C8 C9 0.1(10) . . . . ?
O1 C8 C9 C10 -179.4(6) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
C6 N2 C10 C9 -0.6(9) . . . . ?
Hg1 N2 C10 C9 -169.4(5) . . . . ?
C6 N2 C10 C11 -178.5(5) . . . . ?
Hg1 N2 C10 C11 12.7(7) . . . . ?
C8 C9 C10 N2 0.3(10) . . . . ?
C8 C9 C10 C11 178.1(6) . . . . ?
C15 N3 C11 C12 0.7(10) . . . . ?
Hg1 N3 C11 C12 -176.5(5) . . . . ?
C15 N3 C11 C10 178.9(6) . . . . ?
Hg1 N3 C11 C10 1.6(7) . . . . ?
N2 C10 C11 N3 -9.2(8) . . . . ?
C9 C10 C11 N3 172.9(6) . . . . ?
N2 C10 C11 C12 168.9(6) . . . . ?
C9 C10 C11 C12 -9.0(10) . . . . ?
N3 C11 C12 C13 -1.7(10) . . . . ?
C10 C11 C12 C13 -179.7(6) . . . . ?
C11 C12 C13 C14 1.9(11) . . . . ?
C12 C13 C14 C15 -1.1(11) . . . . ?
C11 N3 C15 C14 0.0(10) . . . . ?
Hg1 N3 C15 C14 177.2(5) . . . . ?
C13 C14 C15 N3 0.2(11) . . . . ?
C8 O1 C16 C17 -177.4(6) . . . . ?
O1 C16 C17 C18 60.7(8) . . . . ?
C16 C17 C18 C19 172.0(7) . . . . ?
C17 C18 C19 F1 62.9(9) . . . . ?
C17 C18 C19 F2 -54.2(9) . . . . ?
C17 C18 C19 C20 -174.9(7) . . . . ?
F1 C19 C20 F4 178.6(6) . . . . ?
F2 C19 C20 F4 -68.0(7) . . . . ?
C18 C19 C20 F4 54.4(8) . . . . ?
F1 C19 C20 F3 60.4(7) . . . . ?
F2 C19 C20 F3 173.8(6) . . . . ?
C18 C19 C20 F3 -63.8(8) . . . . ?
F1 C19 C20 C21 -60.3(8) . . . . ?
F2 C19 C20 C21 53.1(8) . . . . ?
C18 C19 C20 C21 175.5(7) . . . . ?
F4 C20 C21 F5B 163.1(9) . . . . ?
F3 C20 C21 F5B -80.4(10) . . . . ?
C19 C20 C21 F5B 41.2(11) . . . . ?
F4 C20 C21 F6 89.2(10) . . . . ?
F3 C20 C21 F6 -154.2(9) . . . . ?
C19 C20 C21 F6 -32.7(12) . . . . ?
F4 C20 C21 F6B 53.7(8) . . . . ?
F3 C20 C21 F6B 170.2(7) . . . . ?
C19 C20 C21 F6B -68.2(9) . . . . ?
F4 C20 C21 F5 -162.0(7) . . . . ?
F3 C20 C21 F5 -45.4(9) . . . . ?
C19 C20 C21 F5 76.1(9) . . . . ?
F4 C20 C21 C22 -53.7(9) . . . . ?
F3 C20 C21 C22 62.8(9) . . . . ?
C19 C20 C21 C22 -175.6(7) . . . . ?
F5B C21 C22 F8B 113.6(13) . . . . ?
F6B C21 C22 F8B -136.0(11) . . . . ?
C20 C21 C22 F8B -27.0(13) . . . . ?
F6 C21 C22 F7 -113.8(13) . . . . ?
F5 C21 C22 F7 140.3(11) . . . . ?
C20 C21 C22 F7 28.7(13) . . . . ?
F5B C21 C22 F7B -136.2(10) . . . . ?
F6B C21 C22 F7B -25.8(9) . . . . ?
C20 C21 C22 F7B 83.2(8) . . . . ?
F6 C21 C22 F8 135.5(10) . . . . ?
F5 C21 C22 F8 29.5(8) . . . . ?
C20 C21 C22 F8 -82.1(9) . . . . ?
F5B C21 C22 C23 -39.7(14) . . . . ?
F6 C21 C22 C23 37.3(14) . . . . ?
F6B C21 C22 C23 70.7(12) . . . . ?
F5 C21 C22 C23 -68.7(12) . . . . ?
C20 C21 C22 C23 179.8(9) . . . . ?
F7 C22 C23 F9 178.1(15) . . . . ?
F8 C22 C23 F9 -73.6(15) . . . . ?
C21 C22 C23 F9 26.9(19) . . . . ?
F8B C22 C23 F10B -159.4(15) . . . . ?
F7B C22 C23 F10B 91.7(15) . . . . ?
C21 C22 C23 F10B -7.7(19) . . . . ?
F8B C22 C23 C24 37.4(18) . . . . ?
F7 C22 C23 C24 -19.7(18) . . . . ?
F7B C22 C23 C24 -71.6(13) . . . . ?
F8 C22 C23 C24 88.5(13) . . . . ?
C21 C22 C23 C24 -170.9(10) . . . . ?
F7 C22 C23 F10 74.4(12) . . . . ?
F8 C22 C23 F10 -177.4(8) . . . . ?
C21 C22 C23 F10 -76.8(11) . . . . ?
F8B C22 C23 F9B -58.3(12) . . . . ?
F7B C22 C23 F9B -167.3(8) . . . . ?
C21 C22 C23 F9B 93.4(10) . . . . ?
C25B F12 C24 F11 113.0(12) . . . . ?
C25B F12 C24 C23 -124.5(11) . . . . ?
C25B F12 C24 C25 0.0(12) . . . . ?
F10B C23 C24 F12B -161.5(16) . . . . ?
C22 C23 C24 F12B 1.1(18) . . . . ?
F9B C23 C24 F12B 96.0(12) . . . . ?
F9 C23 C24 F11 -155.0(15) . . . . ?
C22 C23 C24 F11 42.2(18) . . . . ?
F10 C23 C24 F11 -53.9(13) . . . . ?
F9 C23 C24 F12 95.3(14) . . . . ?
C22 C23 C24 F12 -67.5(14) . . . . ?
F10 C23 C24 F12 -163.6(8) . . . . ?
F9 C23 C24 C25 -19(2) . . . . ?
F10B C23 C24 C25 16(2) . . . . ?
C22 C23 C24 C25 178.3(13) . . . . ?
F10 C23 C24 C25 82.3(13) . . . . ?
F9B C23 C24 C25 -86.8(13) . . . . ?
F10B C23 C24 F11B -56.7(17) . . . . ?
C22 C23 C24 F11B 105.9(13) . . . . ?
F9B C23 C24 F11B -159.2(8) . . . . ?
F9 C23 C24 C25B 17(2) . . . . ?
F10B C23 C24 C25B 51(2) . . . . ?
C22 C23 C24 C25B -146.1(15) . . . . ?
F10 C23 C24 C25B 117.9(15) . . . . ?
F9B C23 C24 C25B -51.2(15) . . . . ?
C25 F11B C24 F12B -125.1(11) . . . . ?
C25 F11B C24 C23 120.5(10) . . . . ?
C25 F11B C24 C25B -6.6(12) . . . . ?
C25B F14 C25 F13 178(3) . . . . ?
C25B F14 C25 C24 64(2) . . . . ?
C25B F14 C25 C26 -66(2) . . . . ?
C25B F14 C25 F11B 121(3) . . . . ?
C25B F14 C25 F16B -113(2) . . . . ?
F12B C24 C25 C25B -73(3) . . . . ?
F11 C24 C25 C25B -110(2) . . . . ?
F12 C24 C25 C25B 0(2) . . . . ?
C23 C24 C25 C25B 110(2) . . . . ?
F11B C24 C25 C25B -167(2) . . . . ?
F11 C24 C25 F13 81.7(15) . . . . ?
F12 C24 C25 F13 -168.8(12) . . . . ?
C23 C24 C25 F13 -59.0(18) . . . . ?
C25B C24 C25 F13 -169(3) . . . . ?
F12B C24 C25 F14 -131.7(14) . . . . ?
F11 C24 C25 F14 -167.8(12) . . . . ?
F12 C24 C25 F14 -58.3(13) . . . . ?
C23 C24 C25 F14 51.5(17) . . . . ?
F11B C24 C25 F14 134.5(13) . . . . ?
C25B C24 C25 F14 -58(2) . . . . ?
F12B C24 C25 C26 -9(2) . . . . ?
F11 C24 C25 C26 -45.1(19) . . . . ?
F12 C24 C25 C26 64.5(17) . . . . ?
C23 C24 C25 C26 174.3(13) . . . . ?
F11B C24 C25 C26 -102.8(16) . . . . ?
C25B C24 C25 C26 64(2) . . . . ?
F12B C24 C25 F11B 93.8(15) . . . . ?
C23 C24 C25 F11B -82.9(12) . . . . ?
C25B C24 C25 F11B 167(2) . . . . ?
F12B C24 C25 F16B 44(3) . . . . ?
C23 C24 C25 F16B -132.7(17) . . . . ?
F11B C24 C25 F16B -49.8(19) . . . . ?
C25B C24 C25 F16B 117(3) . . . . ?
C24 F11B C25 C25B 16(3) . . . . ?
C24 F11B C25 F14 -79.5(19) . . . . ?
C24 F11B C25 C26 108.2(13) . . . . ?
C24 F11B C25 F16B 150.5(11) . . . . ?
C26 F16B C25 C25B 20(2) . . . . ?
C26 F16B C25 F14 92.9(13) . . . . ?
C26 F16B C25 C24 -83(2) . . . . ?
C26 F16B C25 F11B -120.9(12) . . . . ?
F13 C25 C25B F14 -8(13) . . . . ?
C24 C25 C25B F14 -119.2(10) . . . . ?
C26 C25 C25B F14 114.9(10) . . . . ?
F11B C25 C25B F14 -132(2) . . . . ?
F16B C25 C25B F14 100.9(18) . . . . ?
F13 C25 C25B C24 111(13) . . . . ?
F14 C25 C25B C24 119.2(10) . . . . ?
C26 C25 C25B C24 -125.9(10) . . . . ?
F11B C25 C25B C24 -13(2) . . . . ?
F16B C25 C25B C24 -139.9(19) . . . . ?
F13 C25 C25B C26 -123(13) . . . . ?
F14 C25 C25B C26 -114.9(10) . . . . ?
C24 C25 C25B C26 125.9(10) . . . . ?
F11B C25 C25B C26 113(2) . . . . ?
F16B C25 C25B C26 -14.0(17) . . . . ?
F13 C25 C25B F12 111(12) . . . . ?
F14 C25 C25B F12 119(2) . . . . ?
C24 C25 C25B F12 0(2) . . . . ?
C26 C25 C25B F12 -126(2) . . . . ?
C25 F14 C25B F13B -176(3) . . . . ?
C25 F14 C25B C24 -66(2) . . . . ?
C25 F14 C25B C26 69(2) . . . . ?
C25 F14 C25B F12 -123(3) . . . . ?
F12B C24 C25B C25 123(2) . . . . ?
F11 C24 C25B C25 82(2) . . . . ?
F12 C24 C25B C25 180(2) . . . . ?
C23 C24 C25B C25 -90(2) . . . . ?
F11B C24 C25B C25 13(2) . . . . ?
F12B C24 C25B F14 -167.1(15) . . . . ?
F11 C24 C25B F14 152.0(15) . . . . ?
F12 C24 C25B F14 -110.2(17) . . . . ?
C23 C24 C25B F14 -20(2) . . . . ?
C25 C24 C25B F14 70(2) . . . . ?
F11B C24 C25B F14 82.4(18) . . . . ?
F12B C24 C25B F13B -53.8(17) . . . . ?
C23 C24 C25B F13B 93.3(16) . . . . ?
C25 C24 C25B F13B -177(3) . . . . ?
F11B C24 C25B F13B -164.3(12) . . . . ?
F12B C24 C25B C26 61(2) . . . . ?
F11 C24 C25B C26 20(2) . . . . ?
F12 C24 C25B C26 118.0(17) . . . . ?
C23 C24 C25B C26 -151.8(13) . . . . ?
C25 C24 C25B C26 -62(2) . . . . ?
F11B C24 C25B C26 -49.4(18) . . . . ?
F11 C24 C25B F12 -97.8(12) . . . . ?
C23 C24 C25B F12 90.2(13) . . . . ?
C25 C24 C25B F12 -180(2) . . . . ?
C24 F12 C25B C25 0(3) . . . . ?
C24 F12 C25B F14 97.4(19) . . . . ?
C24 F12 C25B C26 -97.0(19) . . . . ?
C25 F16B C26 F15B 114.6(12) . . . . ?
C25 F16B C26 F17B -125.5(13) . . . . ?
C25 F16B C26 C25B -9.2(12) . . . . ?
C25B C25 C26 F15B 91(2) . . . . ?
F14 C25 C26 F15B 150.6(12) . . . . ?
C24 C25 C26 F15B 26(2) . . . . ?
F11B C25 C26 F15B -34.9(18) . . . . ?
F16B C25 C26 F15B -107.0(14) . . . . ?
C25B C25 C26 F17 14(2) . . . . ?
F13 C25 C26 F17 -176.1(13) . . . . ?
F14 C25 C26 F17 74.0(14) . . . . ?
C24 C25 C26 F17 -50.5(19) . . . . ?
C25B C25 C26 F16 -111(2) . . . . ?
F13 C25 C26 F16 58.4(18) . . . . ?
F14 C25 C26 F16 -51.5(16) . . . . ?
C24 C25 C26 F16 -176.1(14) . . . . ?
C25B C25 C26 F16B -162(2) . . . . ?
F14 C25 C26 F16B -102.3(12) . . . . ?
C24 C25 C26 F16B 133.1(16) . . . . ?
F11B C25 C26 F16B 72.2(13) . . . . ?
C25B C25 C26 F17B -59(2) . . . . ?
F14 C25 C26 F17B 1.3(19) . . . . ?
C24 C25 C26 F17B -123.3(16) . . . . ?
F11B C25 C26 F17B 175.8(12) . . . . ?
F16B C25 C26 F17B 103.6(15) . . . . ?
C25B C25 C26 F15 134(2) . . . . ?
F13 C25 C26 F15 -56.2(16) . . . . ?
F14 C25 C26 F15 -166.1(11) . . . . ?
C24 C25 C26 F15 69.3(17) . . . . ?
F13 C25 C26 C25B 170(3) . . . . ?
F14 C25 C26 C25B 60(2) . . . . ?
C24 C25 C26 C25B -65(2) . . . . ?
F11B C25 C26 C25B -126(2) . . . . ?
F16B C25 C26 C25B 162(2) . . . . ?
C25 C25B C26 F15B -103(2) . . . . ?
F14 C25B C26 F15B -174.9(15) . . . . ?
F13B C25B C26 F15B 69.9(18) . . . . ?
C24 C25B C26 F15B -41(2) . . . . ?
C25 C25B C26 F17 -167(2) . . . . ?
F14 C25B C26 F17 121.1(17) . . . . ?
C24 C25B C26 F17 -105.5(17) . . . . ?
F12 C25B C26 F17 -45.6(18) . . . . ?
C25 C25B C26 F16 83(2) . . . . ?
F14 C25B C26 F16 11(2) . . . . ?
C24 C25B C26 F16 144.3(14) . . . . ?
F12 C25B C26 F16 -155.8(15) . . . . ?
C25 C25B C26 F16B 19(2) . . . . ?
F14 C25B C26 F16B -53(2) . . . . ?
F13B C25B C26 F16B -168.4(13) . . . . ?
C24 C25B C26 F16B 80.1(18) . . . . ?
C25 C25B C26 F17B 134(2) . . . . ?
F14 C25B C26 F17B 62(2) . . . . ?
F13B C25B C26 F17B -53.3(17) . . . . ?
C24 C25B C26 F17B -164.7(15) . . . . ?
C25 C25B C26 F15 -58(3) . . . . ?
F14 C25B C26 F15 -129.9(16) . . . . ?
C24 C25B C26 F15 4(2) . . . . ?
F12 C25B C26 F15 63(2) . . . . ?
F14 C25B C26 C25 -72(2) . . . . ?
F13B C25B C26 C25 173(3) . . . . ?
C24 C25B C26 C25 61(2) . . . . ?
F12 C25B C26 C25 121(3) . . . . ?

_refine_diff_density_max         1.931
_refine_diff_density_min         -2.320
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1477311'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 Br2 F17 N3 O Zn, C2 H6 O S'
_chemical_formula_sum            'C28 H22 Br2 F17 N3 O2 S Zn'
_chemical_formula_weight         1012.73

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.66921(15)
_cell_length_b                   10.9302(2)
_cell_length_c                   20.8875(5)
_cell_angle_alpha                97.0241(17)
_cell_angle_beta                 91.4090(17)
_cell_angle_gamma                94.9834(16)
_cell_volume                     1730.10(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11370
_cell_measurement_theta_min      3.3630
_cell_measurement_theta_max      29.3320

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    3.205
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            18565
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         27.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7660
_reflns_number_gt                6987
_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       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0274P)²+0.9011P] 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         7660
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Br1 Br 0.00512(3) 0.14997(2) 0.69859(2) 0.01848(6) Uani 1 1 d . . . . .
Br2 Br -0.34211(2) 0.35923(2) 0.63051(2) 0.01733(6) Uani 1 1 d . . . . .
Zn1 Zn -0.08779(3) 0.24804(2) 0.60755(2) 0.01369(6) Uani 1 1 d . . . . .
F1 F 0.37866(16) 0.28103(12) 0.11076(6) 0.0264(3) Uani 1 1 d . . . . .
F2 F 0.24561(15) 0.44848(12) 0.13326(6) 0.0265(3) Uani 1 1 d . . . . .
F3 F 0.53547(16) 0.54347(11) 0.21625(6) 0.0238(3) Uani 1 1 d . . . . .
F4 F 0.66703(14) 0.38166(11) 0.17689(6) 0.0212(3) Uani 1 1 d . . . . .
F5 F 0.58293(15) 0.44670(11) 0.05250(5) 0.0214(3) Uani 1 1 d . . . . .
F6 F 0.50062(15) 0.61839(11) 0.10205(6) 0.0252(3) Uani 1 1 d . . . . .
F7 F 0.83219(17) 0.63004(13) 0.17593(6) 0.0312(3) Uani 1 1 d . . . . .
F8 F 0.90068(15) 0.48923(11) 0.10013(6) 0.0248(3) Uani 1 1 d . . . . .
F9 F 0.77892(16) 0.64362(13) 0.01125(6) 0.0317(3) Uani 1 1 d . . . . .
F10 F 0.77063(17) 0.78533(12) 0.09379(8) 0.0360(4) Uani 1 1 d . . . . .
F11 F 1.12190(16) 0.72458(13) 0.12527(6) 0.0314(3) Uani 1 1 d . . . . .
F12 F 1.11302(16) 0.63040(12) 0.02741(7) 0.0298(3) Uani 1 1 d . . . . .
F13 F 0.97669(18) 0.85350(14) -0.00850(8) 0.0417(4) Uani 1 1 d . . . . .
F14 F 1.0661(2) 0.93575(13) 0.08782(8) 0.0445(4) Uani 1 1 d . . . . .
F15 F 1.39143(19) 0.84217(17) 0.06016(10) 0.0612(6) Uani 1 1 d . . . . .
F16 F 1.2942(2) 0.79759(16) -0.03786(10) 0.0628(6) Uani 1 1 d . . . . .
F17 F 1.30560(18) 0.98335(14) 0.00679(9) 0.0495(5) Uani 1 1 d . . . . .
O1 O 0.12492(18) 0.30284(13) 0.32784(7) 0.0189(3) Uani 1 1 d . . . . .
N1 N -0.2085(2) 0.07874(15) 0.55036(8) 0.0145(3) Uani 1 1 d . . . . .
N2 N -0.00433(19) 0.25696(14) 0.51320(8) 0.0124(3) Uani 1 1 d . . . . .
N3 N 0.1109(2) 0.40738(15) 0.61412(8) 0.0155(3) Uani 1 1 d . . . . .
C1 C -0.3067(3) -0.01123(19) 0.57371(10) 0.0179(4) Uani 1 1 d . . . . .
H1 H -0.3249 -0.0043 0.6188 0.021 Uiso 1 1 calc R U . . .
C2 C -0.3831(2) -0.11468(19) 0.53452(11) 0.0193(4) Uani 1 1 d . . . . .
H2 H -0.4531 -0.1769 0.5526 0.023 Uiso 1 1 calc R U . . .
C3 C -0.3562(2) -0.12605(19) 0.46916(10) 0.0185(4) Uani 1 1 d . . . . .
H3 H -0.4062 -0.1966 0.4416 0.022 Uiso 1 1 calc R U . . .
C4 C -0.2547(2) -0.03247(18) 0.44432(10) 0.0166(4) Uani 1 1 d . . . . .
H4 H -0.2350 -0.0373 0.3994 0.020 Uiso 1 1 calc R U . . .
C5 C -0.1829(2) 0.06780(18) 0.48643(9) 0.0133(4) Uani 1 1 d . . . . .
C6 C -0.0689(2) 0.17166(17) 0.46505(9) 0.0134(4) Uani 1 1 d . . . . .
C7 C -0.0292(2) 0.17875(18) 0.40094(10) 0.0155(4) Uani 1 1 d . . . . .
H7 H -0.0749 0.1165 0.3676 0.019 Uiso 1 1 calc R U . . .
C8 C 0.0799(2) 0.28037(18) 0.38737(9) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.1497(2) 0.36816(18) 0.43757(9) 0.0148(4) Uani 1 1 d . . . . .
H9 H 0.2260 0.4370 0.4290 0.018 Uiso 1 1 calc R U . . .
C10 C 0.1057(2) 0.35302(17) 0.49999(9) 0.0128(4) Uani 1 1 d . . . . .
C11 C 0.1731(2) 0.43822(18) 0.55797(9) 0.0134(4) Uani 1 1 d . . . . .
C12 C 0.2896(3) 0.54232(18) 0.55501(10) 0.0171(4) Uani 1 1 d . . . . .
H12 H 0.3337 0.5616 0.5150 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3395(3) 0.61698(19) 0.61219(10) 0.0197(4) Uani 1 1 d . . . . .
H13 H 0.4184 0.6888 0.6118 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2737(3) 0.58628(19) 0.66955(10) 0.0197(4) Uani 1 1 d . . . . .
H14 H 0.3052 0.6373 0.7090 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1615(3) 0.48019(19) 0.66883(10) 0.0187(4) Uani 1 1 d . . . . .
H15 H 0.1187 0.4581 0.7085 0.022 Uiso 1 1 calc R U . . .
C16 C 0.0744(3) 0.2106(2) 0.27371(10) 0.0207(4) Uani 1 1 d . . . . .
H16A H -0.0528 0.1855 0.2736 0.025 Uiso 1 1 calc R U . . .
H16B H 0.1386 0.1364 0.2760 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1199(3) 0.2691(2) 0.21343(10) 0.0219(4) Uani 1 1 d . . . . .
H17A H 0.0351 0.3298 0.2062 0.026 Uiso 1 1 calc R U . . .
H17B H 0.1107 0.2043 0.1757 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3057(3) 0.33432(19) 0.21932(10) 0.0178(4) Uani 1 1 d . . . . .
H18A H 0.3101 0.4061 0.2534 0.021 Uiso 1 1 calc R U . . .
H18B H 0.3881 0.2765 0.2327 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3637(3) 0.37838(19) 0.15707(10) 0.0182(4) Uani 1 1 d . . . . .
C20 C 0.5419(2) 0.45775(19) 0.16464(9) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.6026(2) 0.52566(19) 0.10707(9) 0.0167(4) Uani 1 1 d . . . . .
C22 C 0.7976(3) 0.58142(19) 0.11449(10) 0.0170(4) Uani 1 1 d . . . . .
C23 C 0.8448(3) 0.68255(19) 0.07056(10) 0.0193(4) Uani 1 1 d . . . . .
C24 C 1.0448(3) 0.7186(2) 0.06653(10) 0.0197(4) Uani 1 1 d . . . . .
C25 C 1.0873(3) 0.8442(2) 0.04081(12) 0.0264(5) Uani 1 1 d . . . . .
C26 C 1.2748(3) 0.8663(2) 0.01683(15) 0.0373(6) Uani 1 1 d . . . . .
S1 S 0.49388(9) 0.02519(6) 0.23616(3) 0.03372(14) Uani 1 1 d . . . . .
O2 O 0.5549(3) 0.10084(17) 0.29818(9) 0.0522(6) Uani 1 1 d . . . . .
C27 C 0.4959(3) -0.1338(2) 0.24747(13) 0.0317(5) Uani 1 1 d . . . . .
H27A H 0.4052 -0.1552 0.2775 0.048 Uiso 1 1 calc R U . . .
H27B H 0.6108 -0.1480 0.2652 0.048 Uiso 1 1 calc R U . . .
H27C H 0.4728 -0.1856 0.2059 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6725(4) 0.0334(2) 0.18341(13) 0.0386(6) Uani 1 1 d . . . . .
H28A H 0.7737 0.0006 0.2026 0.058 Uiso 1 1 calc R U . . .
H28B H 0.7030 0.1199 0.1769 0.058 Uiso 1 1 calc R U . . .
H28C H 0.6389 -0.0156 0.1418 0.058 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
Br1 Zn1 2.4160(3) . yes
Br2 Zn1 2.4138(3) . yes
Zn1 N2 2.0979(16) . yes
Zn1 N1 2.1946(17) . yes
Zn1 N3 2.2009(16) . yes
F1 C19 1.362(2) . ?
F2 C19 1.359(2) . ?
F3 C20 1.344(2) . ?
F4 C20 1.362(2) . ?
F5 C21 1.340(2) . ?
F6 C21 1.345(2) . ?
F7 C22 1.339(2) . ?
F8 C22 1.344(2) . ?
F9 C23 1.332(2) . ?
F10 C23 1.346(2) . ?
F11 C24 1.340(2) . ?
F12 C24 1.336(2) . ?
F13 C25 1.337(3) . ?
F14 C25 1.337(3) . ?
F15 C26 1.322(3) . ?
F16 C26 1.307(3) . ?
F17 C26 1.324(3) . ?
O1 C8 1.344(2) . ?
O1 C16 1.441(2) . ?
N1 C1 1.334(2) . ?
N1 C5 1.347(2) . ?
N2 C6 1.339(2) . ?
N2 C10 1.349(2) . ?
N3 C15 1.339(3) . ?
N3 C11 1.347(2) . ?
C1 C2 1.388(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.491(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.487(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.516(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.505(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.548(3) . ?
C20 C21 1.549(3) . ?
C21 C22 1.562(3) . ?
C22 C23 1.546(3) . ?
C23 C24 1.557(3) . ?
C24 C25 1.547(3) . ?
C25 C26 1.543(3) . ?
S1 O2 1.490(2) . ?
S1 C28 1.782(2) . ?
S1 C27 1.784(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N2 Zn1 N1 74.45(6) . . ?
N2 Zn1 N3 74.23(6) . . ?
N1 Zn1 N3 147.62(6) . . ?
N2 Zn1 Br2 112.54(4) . . ?
N1 Zn1 Br2 100.79(4) . . ?
N3 Zn1 Br2 98.54(4) . . ?
N2 Zn1 Br1 135.56(4) . . ?
N1 Zn1 Br1 96.30(4) . . ?
N3 Zn1 Br1 100.26(4) . . ?
Br2 Zn1 Br1 111.892(11) . . ?
C8 O1 C16 119.06(15) . . ?
C1 N1 C5 118.37(17) . . ?
C1 N1 Zn1 125.26(14) . . ?
C5 N1 Zn1 116.36(12) . . ?
C6 N2 C10 119.54(16) . . ?
C6 N2 Zn1 120.13(12) . . ?
C10 N2 Zn1 120.18(13) . . ?
C15 N3 C11 118.72(17) . . ?
C15 N3 Zn1 124.51(13) . . ?
C11 N3 Zn1 116.52(13) . . ?
N1 C1 C2 122.35(19) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.24(19) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.83(19) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.57(19) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.63(18) . . ?
N1 C5 C6 114.47(17) . . ?
C4 C5 C6 122.89(18) . . ?
N2 C6 C7 122.51(17) . . ?
N2 C6 C5 114.17(17) . . ?
C7 C6 C5 123.30(18) . . ?
C6 C7 C8 117.66(18) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
O1 C8 C7 124.79(18) . . ?
O1 C8 C9 115.32(17) . . ?
C7 C8 C9 119.89(18) . . ?
C10 C9 C8 118.66(17) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 121.68(18) . . ?
N2 C10 C11 114.09(16) . . ?
C9 C10 C11 124.23(17) . . ?
N3 C11 C12 122.28(18) . . ?
N3 C11 C10 114.46(16) . . ?
C12 C11 C10 123.26(17) . . ?
C13 C12 C11 118.07(18) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 C12 119.60(19) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.02(19) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.28(18) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O1 C16 C17 106.65(16) . . ?
O1 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
O1 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 C18 111.24(17) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 112.45(17) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
F2 C19 F1 106.43(16) . . ?
F2 C19 C18 111.47(16) . . ?
F1 C19 C18 110.99(17) . . ?
F2 C19 C20 107.05(16) . . ?
F1 C19 C20 107.86(15) . . ?
C18 C19 C20 112.74(17) . . ?
F3 C20 F4 108.39(16) . . ?
F3 C20 C19 107.90(15) . . ?
F4 C20 C19 107.48(16) . . ?
F3 C20 C21 107.69(16) . . ?
F4 C20 C21 107.28(15) . . ?
C19 C20 C21 117.80(17) . . ?
F5 C21 F6 108.59(16) . . ?
F5 C21 C20 109.41(16) . . ?
F6 C21 C20 108.49(15) . . ?
F5 C21 C22 108.50(15) . . ?
F6 C21 C22 108.39(16) . . ?
C20 C21 C22 113.35(16) . . ?
F7 C22 F8 108.45(17) . . ?
F7 C22 C23 108.46(17) . . ?
F8 C22 C23 108.19(15) . . ?
F7 C22 C21 109.06(15) . . ?
F8 C22 C21 108.34(16) . . ?
C23 C22 C21 114.21(17) . . ?
F9 C23 F10 108.85(18) . . ?
F9 C23 C22 108.83(17) . . ?
F10 C23 C22 108.30(16) . . ?
F9 C23 C24 108.66(16) . . ?
F10 C23 C24 107.57(16) . . ?
C22 C23 C24 114.52(17) . . ?
F12 C24 F11 108.32(17) . . ?
F12 C24 C25 108.67(17) . . ?
F11 C24 C25 108.33(18) . . ?
F12 C24 C23 108.60(17) . . ?
F11 C24 C23 109.51(16) . . ?
C25 C24 C23 113.30(17) . . ?
F14 C25 F13 108.47(19) . . ?
F14 C25 C26 107.2(2) . . ?
F13 C25 C26 107.2(2) . . ?
F14 C25 C24 109.06(19) . . ?
F13 C25 C24 109.50(18) . . ?
C26 C25 C24 115.13(18) . . ?
F16 C26 F15 109.3(2) . . ?
F16 C26 F17 107.5(2) . . ?
F15 C26 F17 108.6(2) . . ?
F16 C26 C25 111.1(2) . . ?
F15 C26 C25 110.7(2) . . ?
F17 C26 C25 109.55(19) . . ?
O2 S1 C28 106.35(13) . . ?
O2 S1 C27 107.65(13) . . ?
C28 S1 C27 97.84(12) . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C5 N1 C1 C2 -0.2(3) . . . . ?
Zn1 N1 C1 C2 178.28(14) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
Zn1 N1 C5 C4 -178.41(14) . . . . ?
C1 N1 C5 C6 -178.93(16) . . . . ?
Zn1 N1 C5 C6 2.4(2) . . . . ?
C3 C4 C5 N1 -0.5(3) . . . . ?
C3 C4 C5 C6 178.60(17) . . . . ?
C10 N2 C6 C7 -1.1(3) . . . . ?
Zn1 N2 C6 C7 174.59(14) . . . . ?
C10 N2 C6 C5 177.63(15) . . . . ?
Zn1 N2 C6 C5 -6.7(2) . . . . ?
N1 C5 C6 N2 2.5(2) . . . . ?
C4 C5 C6 N2 -176.64(17) . . . . ?
N1 C5 C6 C7 -178.79(17) . . . . ?
C4 C5 C6 C7 2.1(3) . . . . ?
N2 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C8 -179.61(17) . . . . ?
C16 O1 C8 C7 -7.1(3) . . . . ?
C16 O1 C8 C9 173.40(17) . . . . ?
C6 C7 C8 O1 -177.39(18) . . . . ?
C6 C7 C8 C9 2.1(3) . . . . ?
O1 C8 C9 C10 178.38(17) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C6 N2 C10 C9 2.1(3) . . . . ?
Zn1 N2 C10 C9 -173.57(14) . . . . ?
C6 N2 C10 C11 -177.74(16) . . . . ?
Zn1 N2 C10 C11 6.6(2) . . . . ?
C8 C9 C10 N2 -1.0(3) . . . . ?
C8 C9 C10 C11 178.86(17) . . . . ?
C15 N3 C11 C12 0.7(3) . . . . ?
Zn1 N3 C11 C12 175.26(14) . . . . ?
C15 N3 C11 C10 -178.64(16) . . . . ?
Zn1 N3 C11 C10 -4.1(2) . . . . ?
N2 C10 C11 N3 -1.3(2) . . . . ?
C9 C10 C11 N3 178.85(17) . . . . ?
N2 C10 C11 C12 179.33(17) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
N3 C11 C12 C13 -1.2(3) . . . . ?
C10 C11 C12 C13 178.14(18) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C11 N3 C15 C14 0.7(3) . . . . ?
Zn1 N3 C15 C14 -173.39(15) . . . . ?
C13 C14 C15 N3 -1.6(3) . . . . ?
C8 O1 C16 C17 172.10(17) . . . . ?
O1 C16 C17 C18 47.3(2) . . . . ?
C16 C17 C18 C19 172.24(17) . . . . ?
C17 C18 C19 F2 52.8(2) . . . . ?
C17 C18 C19 F1 -65.7(2) . . . . ?
C17 C18 C19 C20 173.18(17) . . . . ?
F2 C19 C20 F3 74.36(19) . . . . ?
F1 C19 C20 F3 -171.45(15) . . . . ?
C18 C19 C20 F3 -48.6(2) . . . . ?
F2 C19 C20 F4 -168.94(15) . . . . ?
F1 C19 C20 F4 -54.8(2) . . . . ?
C18 C19 C20 F4 68.1(2) . . . . ?
F2 C19 C20 C21 -47.7(2) . . . . ?
F1 C19 C20 C21 66.5(2) . . . . ?
C18 C19 C20 C21 -170.65(17) . . . . ?
F3 C20 C21 F5 -169.83(14) . . . . ?
F4 C20 C21 F5 73.69(19) . . . . ?
C19 C20 C21 F5 -47.6(2) . . . . ?
F3 C20 C21 F6 -51.5(2) . . . . ?
F4 C20 C21 F6 -168.00(15) . . . . ?
C19 C20 C21 F6 70.7(2) . . . . ?
F3 C20 C21 C22 68.9(2) . . . . ?
F4 C20 C21 C22 -47.6(2) . . . . ?
C19 C20 C21 C22 -168.86(16) . . . . ?
F5 C21 C22 F7 -161.80(16) . . . . ?
F6 C21 C22 F7 80.5(2) . . . . ?
C20 C21 C22 F7 -40.1(2) . . . . ?
F5 C21 C22 F8 -43.9(2) . . . . ?
F6 C21 C22 F8 -161.70(15) . . . . ?
C20 C21 C22 F8 77.8(2) . . . . ?
F5 C21 C22 C23 76.7(2) . . . . ?
F6 C21 C22 C23 -41.1(2) . . . . ?
C20 C21 C22 C23 -161.56(16) . . . . ?
F7 C22 C23 F9 -167.62(16) . . . . ?
F8 C22 C23 F9 74.9(2) . . . . ?
C21 C22 C23 F9 -45.8(2) . . . . ?
F7 C22 C23 F10 -49.4(2) . . . . ?
F8 C22 C23 F10 -166.88(16) . . . . ?
C21 C22 C23 F10 72.4(2) . . . . ?
F7 C22 C23 C24 70.6(2) . . . . ?
F8 C22 C23 C24 -46.9(2) . . . . ?
C21 C22 C23 C24 -167.58(16) . . . . ?
F9 C23 C24 F12 -44.8(2) . . . . ?
F10 C23 C24 F12 -162.48(17) . . . . ?
C22 C23 C24 F12 77.1(2) . . . . ?
F9 C23 C24 F11 -162.91(16) . . . . ?
F10 C23 C24 F11 79.4(2) . . . . ?
C22 C23 C24 F11 -41.0(2) . . . . ?
F9 C23 C24 C25 76.0(2) . . . . ?
F10 C23 C24 C25 -41.6(2) . . . . ?
C22 C23 C24 C25 -162.07(18) . . . . ?
F12 C24 C25 F14 -162.30(17) . . . . ?
F11 C24 C25 F14 -44.8(2) . . . . ?
C23 C24 C25 F14 76.9(2) . . . . ?
F12 C24 C25 F13 79.1(2) . . . . ?
F11 C24 C25 F13 -163.37(17) . . . . ?
C23 C24 C25 F13 -41.7(2) . . . . ?
F12 C24 C25 C26 -41.8(3) . . . . ?
F11 C24 C25 C26 75.7(3) . . . . ?
C23 C24 C25 C26 -162.6(2) . . . . ?
F14 C25 C26 F16 -166.2(2) . . . . ?
F13 C25 C26 F16 -49.9(3) . . . . ?
C24 C25 C26 F16 72.2(3) . . . . ?
F14 C25 C26 F15 72.1(3) . . . . ?
F13 C25 C26 F15 -171.6(2) . . . . ?
C24 C25 C26 F15 -49.4(3) . . . . ?
F14 C25 C26 F17 -47.6(3) . . . . ?
F13 C25 C26 F17 68.7(3) . . . . ?
C24 C25 C26 F17 -169.1(2) . . . . ?

_refine_diff_density_max         1.228
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1477312'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 Cl2 Cu F17 N3 O, C2 H6 O S'
_chemical_formula_sum            'C28 H22 Cl2 Cu F17 N3 O2 S'
_chemical_formula_weight         921.98

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.309(4)
_cell_length_b                   12.4387(18)
_cell_length_c                   10.4959(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.544(11)
_cell_angle_gamma                90
_cell_volume                     3534.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1772
_cell_measurement_theta_min      3.4340
_cell_measurement_theta_max      25.3120

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.951
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_T_min  0.96944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            13287
_diffrn_reflns_av_unetI/netI     0.1669
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6863
_reflns_number_gt                3596
_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       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0817P)²+14.5742P] 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         6863
_refine_ls_number_parameters     508
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.0909
_refine_ls_wR_factor_ref         0.2495
_refine_ls_wR_factor_gt          0.2018
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.016
_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
Cu1 Cu 0.07651(4) 0.48964(9) 1.04853(10) 0.0248(3) Uani 1 1 d . . . . .
Cl1 Cl 0.02098(8) 0.52666(19) 1.1813(2) 0.0297(5) Uani 1 1 d . . . . .
S1 S 0.26719(12) 0.7038(2) 0.1731(3) 0.0572(8) Uani 1 1 d . . . . .
F1 F 0.29641(17) 0.3791(5) 0.2927(4) 0.0377(14) Uani 1 1 d . . . . .
O1 O 0.2026(2) 0.4003(5) 0.6323(5) 0.0269(14) Uani 1 1 d . . . . .
N1 N 0.0956(3) 0.6407(6) 1.0029(6) 0.0261(17) Uani 1 1 d . . . . .
C1 C 0.0842(3) 0.7316(8) 1.0603(9) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.0646 0.7269 1.1287 0.041 Uiso 1 1 calc R U . . .
Cl2 Cl 0.15707(7) 0.45233(18) 1.20174(19) 0.0263(5) Uani 1 1 d . . . . .
F2 F 0.32076(19) 0.2210(4) 0.3607(5) 0.0415(14) Uani 1 1 d . . . . .
O2 O 0.2245(3) 0.7699(6) 0.1549(7) 0.060(2) Uani 1 1 d . . . . .
N2 N 0.1116(2) 0.4614(6) 0.9016(6) 0.0228(16) Uani 1 1 d . . . . .
C2 C 0.0992(3) 0.8312(8) 1.0255(8) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.0897 0.8941 1.0672 0.038 Uiso 1 1 calc R U . . .
F3 F 0.39461(17) 0.3228(5) 0.5323(5) 0.0428(15) Uani 1 1 d . . . . .
N3 N 0.0628(2) 0.3290(5) 1.0234(6) 0.0207(15) Uani 1 1 d . . . . .
C3 C 0.1296(3) 0.8381(8) 0.9248(8) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.1418 0.9052 0.8993 0.041 Uiso 1 1 calc R U . . .
F4 F 0.37282(18) 0.4727(4) 0.4362(5) 0.0383(13) Uani 1 1 d . . . . .
C4 C 0.1402(3) 0.7445(7) 0.8670(8) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.1588 0.7470 0.7966 0.036 Uiso 1 1 calc R U . . .
F5 F 0.38096(18) 0.3660(5) 0.2010(5) 0.0488(17) Uani 1 1 d . . . . .
C5 C 0.1249(3) 0.6469(7) 0.9077(8) 0.027(2) Uani 1 1 d . . . . .
F6 F 0.4142(2) 0.2324(5) 0.3156(6) 0.0559(17) Uani 1 1 d . . . . .
C6 C 0.1354(3) 0.5416(7) 0.8519(8) 0.0237(19) Uani 1 1 d . . . . .
F7 F 0.47707(18) 0.3929(6) 0.4515(5) 0.0572(19) Uani 1 1 d . . . . .
C7 C 0.1669(3) 0.5215(7) 0.7614(8) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.1847 0.5782 0.7277 0.031 Uiso 1 1 calc R U . . .
F8 F 0.4484(2) 0.5011(5) 0.2956(6) 0.0517(16) Uani 1 1 d . . . . .
C8 C 0.1716(3) 0.4156(8) 0.7214(8) 0.027(2) Uani 1 1 d . . . . .
F9 F 0.4698(2) 0.3310(6) 0.1267(6) 0.064(2) Uani 1 1 d . . . . .
C9 C 0.1458(3) 0.3334(7) 0.7714(7) 0.0206(18) Uani 1 1 d . . . . .
H9 H 0.1487 0.2611 0.7441 0.025 Uiso 1 1 calc R U . . .
F10 F 0.5101(2) 0.2581(5) 0.2949(7) 0.073(2) Uani 1 1 d . . . . .
C10 C 0.1153(3) 0.3608(7) 0.8635(7) 0.0219(19) Uani 1 1 d . . . . .
F11 F 0.5535(2) 0.4698(6) 0.3410(6) 0.070(2) Uani 1 1 d . . . . .
C11 C 0.0860(3) 0.2838(7) 0.9315(8) 0.0221(19) Uani 1 1 d . . . . .
F12 F 0.5231(2) 0.5022(6) 0.1452(6) 0.0614(18) Uani 1 1 d . . . . .
C12 C 0.0805(3) 0.1753(7) 0.9029(8) 0.025(2) Uani 1 1 d . . . . .
H12 H 0.0960 0.1444 0.8357 0.030 Uiso 1 1 calc R U . . .
F13 F 0.5617(9) 0.321(3) 0.062(3) 0.054(8) Uani 0.45(6) 1 d . U P A 1
F14 F 0.6073(8) 0.327(3) 0.298(3) 0.054(7) Uani 0.45(6) 1 d . U P A 1
F13B F 0.5686(9) 0.283(3) 0.100(3) 0.081(7) Uani 0.55(6) 1 d . U P A 2
F14B F 0.6019(7) 0.289(2) 0.254(3) 0.059(6) Uani 0.55(6) 1 d . U P A 2
C13 C 0.0522(3) 0.1132(7) 0.9736(8) 0.027(2) Uani 1 1 d . . . . .
H13 H 0.0491 0.0382 0.9578 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0283(3) 0.1601(8) 1.0675(8) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.0083 0.1181 1.1159 0.033 Uiso 1 1 calc R U . . .
F15 F 0.6370(3) 0.5101(8) 0.2270(9) 0.096(3) Uani 1 1 d . . . . .
C15 C 0.0341(3) 0.2693(7) 1.0900(8) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.0175 0.3025 1.1537 0.030 Uiso 1 1 calc R U . . .
F16 F 0.6056(3) 0.4920(8) 0.0332(8) 0.106(3) Uani 1 1 d . . . . .
C16 C 0.2086(3) 0.2920(7) 0.5884(9) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.1759 0.2591 0.5610 0.036 Uiso 1 1 calc R U . . .
H16B H 0.2261 0.2479 0.6587 0.036 Uiso 1 1 calc R U . . .
F17 F 0.6592(3) 0.3790(8) 0.1107(8) 0.100(3) Uani 1 1 d . U . . .
C17 C 0.2385(3) 0.2963(8) 0.4758(8) 0.027(2) Uani 1 1 d . . . . .
H17A H 0.2210 0.3432 0.4084 0.032 Uiso 1 1 calc R U . . .
H17B H 0.2398 0.2232 0.4392 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2912(3) 0.3378(8) 0.5101(8) 0.027(2) Uani 1 1 d . . . . .
H18A H 0.2906 0.4147 0.5341 0.032 Uiso 1 1 calc R U . . .
H18B H 0.3080 0.2973 0.5846 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3184(3) 0.3245(8) 0.3996(8) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.3732(3) 0.3666(8) 0.4222(8) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.4056(3) 0.3389(8) 0.3149(9) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.4570(3) 0.3993(9) 0.3296(10) 0.040(3) Uani 1 1 d . . . . .
C23 C 0.4931(4) 0.3508(9) 0.2410(10) 0.040(3) Uani 1 1 d . . . . .
C24 C 0.5379(3) 0.4253(10) 0.2298(10) 0.043(3) Uani 1 1 d . . . . .
C25 C 0.5820(4) 0.3654(12) 0.1808(12) 0.059(4) Uani 1 1 d . . . . .
C26 C 0.6210(5) 0.4431(13) 0.1385(14) 0.066(4) Uani 1 1 d . . . . .
C50 C 0.2558(4) 0.5906(9) 0.0729(10) 0.052(3) Uani 1 1 d . . . . .
H50A H 0.2542 0.6128 -0.0172 0.078 Uiso 1 1 calc R U . . .
H50B H 0.2243 0.5577 0.0869 0.078 Uiso 1 1 calc R U . . .
H50C H 0.2825 0.5383 0.0931 0.078 Uiso 1 1 calc R U . . .
C52 C 0.2647(5) 0.6347(11) 0.3251(10) 0.072(4) Uani 1 1 d . . . . .
H52A H 0.2364 0.5854 0.3164 0.109 Uiso 1 1 calc R U . . .
H52B H 0.2610 0.6875 0.3924 0.109 Uiso 1 1 calc R U . . .
H52C H 0.2952 0.5938 0.3483 0.109 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
Cu1 N2 1.951(6) . yes
Cu1 N1 2.024(7) . yes
Cu1 N3 2.043(7) . yes
Cu1 Cl1 2.238(2) . yes
Cu1 Cl2 2.591(2) . yes
S1 O2 1.418(8) . ?
S1 C50 1.761(11) . ?
S1 C52 1.822(12) . ?
F1 C19 1.380(10) . ?
O1 C8 1.354(9) . ?
O1 C16 1.441(10) . ?
N1 C1 1.337(11) . ?
N1 C5 1.363(10) . ?
C1 C2 1.370(13) . ?
C1 H1 0.9500 . ?
F2 C19 1.354(10) . ?
N2 C10 1.321(11) . ?
N2 C6 1.335(10) . ?
C2 C3 1.428(12) . ?
C2 H2 0.9500 . ?
F3 C20 1.340(10) . ?
N3 C15 1.340(10) . ?
N3 C11 1.345(10) . ?
C3 C4 1.362(12) . ?
C3 H3 0.9500 . ?
F4 C20 1.328(10) . ?
C4 C5 1.371(12) . ?
C4 H4 0.9500 . ?
F5 C21 1.336(10) . ?
C5 C6 1.478(12) . ?
F6 C21 1.346(11) . ?
C6 C7 1.385(11) . ?
F7 C22 1.327(11) . ?
C7 C8 1.394(12) . ?
C7 H7 0.9500 . ?
F8 C22 1.327(12) . ?
C8 C9 1.384(11) . ?
F9 C23 1.305(11) . ?
C9 C10 1.399(11) . ?
C9 H9 0.9500 . ?
F10 C23 1.340(12) . ?
C10 C11 1.489(11) . ?
F11 C24 1.312(11) . ?
C11 C12 1.386(12) . ?
F12 C24 1.331(12) . ?
C12 C13 1.377(11) . ?
C12 H12 0.9500 . ?
F13 C25 1.41(3) . ?
F14 C25 1.41(3) . ?
F13B C25 1.35(2) . ?
F13B F14B 1.75(6) . ?
F14B C25 1.300(19) . ?
C13 C14 1.380(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(12) . ?
C14 H14 0.9500 . ?
F15 C26 1.281(16) . ?
C15 H15 0.9500 . ?
F16 C26 1.283(14) . ?
C16 C17 1.522(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
F17 C26 1.373(14) . ?
C17 C18 1.528(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.465(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.575(11) . ?
C20 C21 1.560(12) . ?
C21 C22 1.581(12) . ?
C22 C23 1.563(13) . ?
C23 C24 1.552(13) . ?
C24 C25 1.559(14) . ?
C25 C26 1.547(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
N2 Cu1 N1 79.2(3) . . ?
N2 Cu1 N3 79.8(3) . . ?
N1 Cu1 N3 157.8(3) . . ?
N2 Cu1 Cl1 166.5(2) . . ?
N1 Cu1 Cl1 99.9(2) . . ?
N3 Cu1 Cl1 98.8(2) . . ?
N2 Cu1 Cl2 89.6(2) . . ?
N1 Cu1 Cl2 95.1(2) . . ?
N3 Cu1 Cl2 91.82(19) . . ?
Cl1 Cu1 Cl2 103.88(8) . . ?
O2 S1 C50 107.8(6) . . ?
O2 S1 C52 105.5(5) . . ?
C50 S1 C52 97.0(6) . . ?
C8 O1 C16 117.4(7) . . ?
C1 N1 C5 118.5(8) . . ?
C1 N1 Cu1 126.6(6) . . ?
C5 N1 Cu1 114.8(6) . . ?
N1 C1 C2 123.2(9) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C10 N2 C6 121.9(7) . . ?
C10 N2 Cu1 118.4(6) . . ?
C6 N2 Cu1 119.3(6) . . ?
C1 C2 C3 118.4(9) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C15 N3 C11 120.3(7) . . ?
C15 N3 Cu1 125.8(6) . . ?
C11 N3 Cu1 113.9(5) . . ?
C4 C3 C2 117.1(9) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 121.8(8) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 120.7(9) . . ?
N1 C5 C6 113.8(8) . . ?
C4 C5 C6 125.4(8) . . ?
N2 C6 C7 120.8(8) . . ?
N2 C6 C5 112.2(7) . . ?
C7 C6 C5 126.9(8) . . ?
C6 C7 C8 117.8(8) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
O1 C8 C9 123.6(8) . . ?
O1 C8 C7 115.6(8) . . ?
C9 C8 C7 120.8(8) . . ?
C8 C9 C10 117.4(8) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
N2 C10 C9 121.1(8) . . ?
N2 C10 C11 113.3(7) . . ?
C9 C10 C11 125.5(8) . . ?
N3 C11 C12 121.0(8) . . ?
N3 C11 C10 114.1(7) . . ?
C12 C11 C10 124.9(8) . . ?
C13 C12 C11 118.8(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C25 F13B F14B 47.4(17) . . ?
C25 F14B F13B 49.9(19) . . ?
C12 C13 C14 120.0(9) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.8(8) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 121.1(8) . . ?
N3 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O1 C16 C17 108.1(7) . . ?
O1 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
O1 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 C18 114.4(7) . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 109.6(7) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
F2 C19 F1 104.8(7) . . ?
F2 C19 C18 113.3(8) . . ?
F1 C19 C18 112.1(7) . . ?
F2 C19 C20 106.2(7) . . ?
F1 C19 C20 105.2(7) . . ?
C18 C19 C20 114.4(7) . . ?
F4 C20 F3 108.5(7) . . ?
F4 C20 C21 108.2(7) . . ?
F3 C20 C21 107.9(7) . . ?
F4 C20 C19 109.1(7) . . ?
F3 C20 C19 107.0(7) . . ?
C21 C20 C19 115.9(7) . . ?
F5 C21 F6 108.7(8) . . ?
F5 C21 C20 108.9(7) . . ?
F6 C21 C20 109.2(8) . . ?
F5 C21 C22 107.7(7) . . ?
F6 C21 C22 108.4(7) . . ?
C20 C21 C22 113.9(8) . . ?
F7 C22 F8 110.7(9) . . ?
F7 C22 C23 109.7(8) . . ?
F8 C22 C23 108.1(8) . . ?
F7 C22 C21 108.3(7) . . ?
F8 C22 C21 107.7(8) . . ?
C23 C22 C21 112.3(8) . . ?
F9 C23 F10 109.0(9) . . ?
F9 C23 C24 109.7(8) . . ?
F10 C23 C24 108.2(9) . . ?
F9 C23 C22 110.6(8) . . ?
F10 C23 C22 107.0(8) . . ?
C24 C23 C22 112.3(8) . . ?
F11 C24 F12 109.0(10) . . ?
F11 C24 C23 110.6(8) . . ?
F12 C24 C23 107.8(8) . . ?
F11 C24 C25 108.7(9) . . ?
F12 C24 C25 107.7(8) . . ?
C23 C24 C25 113.0(10) . . ?
F14B C25 F13B 83(3) . . ?
F13 C25 F14 136(3) . . ?
F14B C25 C26 112.2(13) . . ?
F13B C25 C26 115.8(15) . . ?
F13 C25 C26 101.4(15) . . ?
F14 C25 C26 100.6(14) . . ?
F14B C25 C24 115.8(14) . . ?
F13B C25 C24 114.4(14) . . ?
F13 C25 C24 104.4(13) . . ?
F14 C25 C24 100.9(14) . . ?
C26 C25 C24 112.8(11) . . ?
F15 C26 F16 111.0(14) . . ?
F15 C26 F17 109.7(12) . . ?
F16 C26 F17 105.3(10) . . ?
F15 C26 C25 112.3(11) . . ?
F16 C26 C25 112.5(12) . . ?
F17 C26 C25 105.6(12) . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S1 C52 H52A 109.5 . . ?
S1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
S1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C5 N1 C1 C2 2.2(13) . . . . ?
Cu1 N1 C1 C2 178.7(6) . . . . ?
N1 C1 C2 C3 -1.5(13) . . . . ?
C1 C2 C3 C4 2.1(13) . . . . ?
C2 C3 C4 C5 -3.5(13) . . . . ?
C1 N1 C5 C4 -3.4(12) . . . . ?
Cu1 N1 C5 C4 179.6(6) . . . . ?
C1 N1 C5 C6 179.5(7) . . . . ?
Cu1 N1 C5 C6 2.5(9) . . . . ?
C3 C4 C5 N1 4.3(13) . . . . ?
C3 C4 C5 C6 -179.1(8) . . . . ?
C10 N2 C6 C7 -2.7(12) . . . . ?
Cu1 N2 C6 C7 169.8(6) . . . . ?
C10 N2 C6 C5 179.0(7) . . . . ?
Cu1 N2 C6 C5 -8.5(9) . . . . ?
N1 C5 C6 N2 3.5(10) . . . . ?
C4 C5 C6 N2 -173.4(8) . . . . ?
N1 C5 C6 C7 -174.7(8) . . . . ?
C4 C5 C6 C7 8.4(14) . . . . ?
N2 C6 C7 C8 1.9(12) . . . . ?
C5 C6 C7 C8 179.9(8) . . . . ?
C16 O1 C8 C9 -0.1(12) . . . . ?
C16 O1 C8 C7 179.9(7) . . . . ?
C6 C7 C8 O1 179.6(7) . . . . ?
C6 C7 C8 C9 -0.3(12) . . . . ?
O1 C8 C9 C10 179.6(7) . . . . ?
C7 C8 C9 C10 -0.5(12) . . . . ?
C6 N2 C10 C9 1.9(12) . . . . ?
Cu1 N2 C10 C9 -170.7(6) . . . . ?
C6 N2 C10 C11 179.7(7) . . . . ?
Cu1 N2 C10 C11 7.1(9) . . . . ?
C8 C9 C10 N2 -0.3(12) . . . . ?
C8 C9 C10 C11 -177.8(7) . . . . ?
C15 N3 C11 C12 0.7(12) . . . . ?
Cu1 N3 C11 C12 179.9(6) . . . . ?
C15 N3 C11 C10 178.4(7) . . . . ?
Cu1 N3 C11 C10 -2.4(8) . . . . ?
N2 C10 C11 N3 -2.8(10) . . . . ?
C9 C10 C11 N3 174.9(7) . . . . ?
N2 C10 C11 C12 174.8(8) . . . . ?
C9 C10 C11 C12 -7.5(13) . . . . ?
N3 C11 C12 C13 -2.4(12) . . . . ?
C10 C11 C12 C13 -179.9(7) . . . . ?
C11 C12 C13 C14 2.5(12) . . . . ?
C12 C13 C14 C15 -1.0(13) . . . . ?
C11 N3 C15 C14 0.9(12) . . . . ?
Cu1 N3 C15 C14 -178.2(6) . . . . ?
C13 C14 C15 N3 -0.7(13) . . . . ?
C8 O1 C16 C17 171.6(7) . . . . ?
O1 C16 C17 C18 64.3(10) . . . . ?
C16 C17 C18 C19 172.2(8) . . . . ?
C17 C18 C19 F2 -59.2(10) . . . . ?
C17 C18 C19 F1 59.2(10) . . . . ?
C17 C18 C19 C20 178.8(7) . . . . ?
F2 C19 C20 F4 168.0(7) . . . . ?
F1 C19 C20 F4 57.2(8) . . . . ?
C18 C19 C20 F4 -66.3(10) . . . . ?
F2 C19 C20 F3 -74.8(8) . . . . ?
F1 C19 C20 F3 174.5(7) . . . . ?
C18 C19 C20 F3 51.0(10) . . . . ?
F2 C19 C20 C21 45.6(10) . . . . ?
F1 C19 C20 C21 -65.1(10) . . . . ?
C18 C19 C20 C21 171.4(8) . . . . ?
F4 C20 C21 F5 -73.0(9) . . . . ?
F3 C20 C21 F5 169.7(7) . . . . ?
C19 C20 C21 F5 49.8(11) . . . . ?
F4 C20 C21 F6 168.5(7) . . . . ?
F3 C20 C21 F6 51.3(9) . . . . ?
C19 C20 C21 F6 -68.7(10) . . . . ?
F4 C20 C21 C22 47.2(10) . . . . ?
F3 C20 C21 C22 -70.1(10) . . . . ?
C19 C20 C21 C22 170.0(8) . . . . ?
F5 C21 C22 F7 166.3(8) . . . . ?
F6 C21 C22 F7 -76.2(10) . . . . ?
C20 C21 C22 F7 45.5(11) . . . . ?
F5 C21 C22 F8 46.6(10) . . . . ?
F6 C21 C22 F8 164.0(8) . . . . ?
C20 C21 C22 F8 -74.2(10) . . . . ?
F5 C21 C22 C23 -72.3(10) . . . . ?
F6 C21 C22 C23 45.1(11) . . . . ?
C20 C21 C22 C23 166.8(8) . . . . ?
F7 C22 C23 F9 163.8(8) . . . . ?
F8 C22 C23 F9 -75.5(11) . . . . ?
C21 C22 C23 F9 43.3(12) . . . . ?
F7 C22 C23 F10 45.2(11) . . . . ?
F8 C22 C23 F10 166.0(8) . . . . ?
C21 C22 C23 F10 -75.3(10) . . . . ?
F7 C22 C23 C24 -73.4(11) . . . . ?
F8 C22 C23 C24 47.4(11) . . . . ?
C21 C22 C23 C24 166.1(8) . . . . ?
F9 C23 C24 F11 162.7(9) . . . . ?
F10 C23 C24 F11 -78.5(11) . . . . ?
C22 C23 C24 F11 39.3(13) . . . . ?
F9 C23 C24 F12 43.6(11) . . . . ?
F10 C23 C24 F12 162.4(8) . . . . ?
C22 C23 C24 F12 -79.7(10) . . . . ?
F9 C23 C24 C25 -75.3(12) . . . . ?
F10 C23 C24 C25 43.5(12) . . . . ?
C22 C23 C24 C25 161.4(9) . . . . ?
F13B F14B C25 C26 -114.9(15) . . . . ?
F13B F14B C25 C24 113.6(18) . . . . ?
F14B F13B C25 C26 111.1(16) . . . . ?
F14B F13B C25 C24 -115.0(15) . . . . ?
F11 C24 C25 F14B 60(2) . . . . ?
F12 C24 C25 F14B 178.3(19) . . . . ?
C23 C24 C25 F14B -63(2) . . . . ?
F11 C24 C25 F13B 154(2) . . . . ?
F12 C24 C25 F13B -88(2) . . . . ?
C23 C24 C25 F13B 31(2) . . . . ?
F11 C24 C25 F13 180.0(17) . . . . ?
F12 C24 C25 F13 -62.1(18) . . . . ?
C23 C24 C25 F13 56.8(19) . . . . ?
F11 C24 C25 F14 35.8(18) . . . . ?
F12 C24 C25 F14 153.6(16) . . . . ?
C23 C24 C25 F14 -87.4(17) . . . . ?
F11 C24 C25 C26 -70.8(13) . . . . ?
F12 C24 C25 C26 47.1(13) . . . . ?
C23 C24 C25 C26 166.1(10) . . . . ?
F14B C25 C26 F15 -78(2) . . . . ?
F13B C25 C26 F15 -171(2) . . . . ?
F13 C25 C26 F15 165.8(17) . . . . ?
F14 C25 C26 F15 -52(2) . . . . ?
C24 C25 C26 F15 54.6(15) . . . . ?
F14B C25 C26 F16 156(2) . . . . ?
F13B C25 C26 F16 63(2) . . . . ?
F13 C25 C26 F16 40(2) . . . . ?
F14 C25 C26 F16 -178.1(19) . . . . ?
C24 C25 C26 F16 -71.4(15) . . . . ?
F14B C25 C26 F17 41(2) . . . . ?
F13B C25 C26 F17 -51(2) . . . . ?
F13 C25 C26 F17 -74.7(18) . . . . ?
F14 C25 C26 F17 67.5(19) . . . . ?
C24 C25 C26 F17 174.2(10) . . . . ?

_refine_diff_density_max         1.338
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.131

