# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2164679'
loop_
_audit_author_name
_audit_author_address
'Lianke Wang'
;Anhui University
China
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H50 F12 N4 S4 Zn'
_chemical_formula_sum            'C66 H50 F12 N4 S4 Zn'
_chemical_formula_weight         1320.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.5949(13)
_cell_length_b                   17.6861(17)
_cell_length_c                   28.194(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6779.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6110
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.279
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0798 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.9113.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            49426
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.359
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8106
_reflns_number_total             11937
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         11937
_refine_ls_number_restraints     368
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.112
_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)+(0.0534P)²+1.7294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C34A = C35-C34
 1.54 with sigma of 0.01
 F8A-C34A = F9A-C34A = F8-C34 = F7A-C34A = F9-C34 = F7-C34
 1.38 with sigma of 0.01
 F10-C38 = F12-C38 = F12A-C38A = F11-C38 = F10A-C38A = F11A-C38A
 1.38 with sigma of 0.01
 C38-C37 = C38A-C37
 1.54 with sigma of 0.01
 C5-C4 = C5A-C4
 1.54 with sigma of 0.01
 F3-C5 = F1A-C5A = F1-C5 = F2A-C5A = F2-C5 = F3A-C5A
 1.38 with sigma of 0.01
 F4-C1 = F5A-C1A = F5-C1 = F6A-C1A = F6-C1 = F4A-C1A
 1.38 with sigma of 0.01
 C2-C1A = C2-C1
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(C5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(C34) \\sim
Ueq, Uanis(F7A) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9A) \\sim Ueq,
Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F3A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C35, C34A, F9A, F8A, F7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35, C34, F9, F7, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C37, C38A, F12A, F11A, F10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C37, C38, F12, F11, F10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F2A, F1A, C5A, F3A, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4, F3, C5, F2, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C1A, F6A, F5A, F4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C1, F6, F4, F5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(C34A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C34)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(C38A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(C38)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C5A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C5)=FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C1A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C1)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C11(H11), C12(H12), C15(H15), C18(H18), C19(H19),
 C23(H23), C24(H24), C27(H27), C30(H30), C31(H31), C36(H36), C39(H39), C41(H41),
  C44(H44), C45(H45), C48(H48), C51(H51), C52(H52), C56(H56), C57(H57),
 C60(H60), C63(H63), C64(H64)
6.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C33(H33A,H33B,
 H33C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C), C65(H65A,
 H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.48844(5) 0.49681(4) 0.50489(2) 0.03986(19) Uani 1 1 d . . . . .
S1 S 0.84114(18) 0.43311(13) 0.52191(8) 0.0782(7) Uani 1 1 d . . . . .
S2 S 0.11523(16) 0.50865(15) 0.45429(7) 0.0722(6) Uani 1 1 d . . . . .
S3 S 0.56348(18) 0.77077(13) 0.44032(8) 0.0785(7) Uani 1 1 d . . . . .
S4 S 0.44053(18) 0.25020(13) 0.62107(7) 0.0764(7) Uani 1 1 d . . . . .
F1 F 0.4482(11) 0.1637(7) 0.2725(5) 0.140(4) Uani 0.654(12) 1 d D U P A 1
F2 F 0.6075(8) 0.1652(5) 0.2740(3) 0.100(3) Uani 0.654(12) 1 d D U P A 1
F3 F 0.5314(7) 0.1520(4) 0.3387(3) 0.087(3) Uani 0.654(12) 1 d D U P A 1
F4 F 0.5507(11) 0.4085(7) 0.1825(3) 0.127(4) Uani 0.695(14) 1 d D U P B 1
F5 F 0.6161(9) 0.4901(8) 0.2235(4) 0.130(4) Uani 0.695(14) 1 d D U P B 1
F6 F 0.4596(9) 0.4891(6) 0.2191(3) 0.122(4) Uani 0.695(14) 1 d D U P B 1
F7 F 0.7310(7) 0.7385(7) 0.7032(3) 0.125(4) Uani 0.718(12) 1 d D U P C 1
F8 F 0.7115(8) 0.6655(8) 0.7643(4) 0.153(4) Uani 0.718(12) 1 d D U P C 1
F9 F 0.6494(8) 0.7813(7) 0.7641(4) 0.145(4) Uani 0.718(12) 1 d D U P C 1
F10 F 0.3112(10) 0.7085(11) 0.7924(4) 0.145(5) Uani 0.594(16) 1 d D U P D 1
F11 F 0.2694(11) 0.5999(9) 0.7621(6) 0.147(5) Uani 0.594(16) 1 d D U P D 1
F12 F 0.2359(9) 0.7082(11) 0.7277(5) 0.141(5) Uani 0.594(16) 1 d D U P D 1
N1 N 0.5987(3) 0.4956(3) 0.45890(14) 0.0396(11) Uani 1 1 d . . . . .
N2 N 0.3958(4) 0.4357(3) 0.46639(16) 0.0402(13) Uani 1 1 d . . . . .
N3 N 0.4501(4) 0.6019(3) 0.52166(16) 0.0393(12) Uani 1 1 d . . . . .
N4 N 0.5207(4) 0.4609(3) 0.57014(16) 0.0421(13) Uani 1 1 d . . . . .
C1 C 0.5375(10) 0.4442(7) 0.2235(4) 0.099(3) Uani 0.695(14) 1 d D U P B 1
C01P C 0.4871(6) 0.7020(4) 0.4133(2) 0.062(2) Uani 1 1 d . . . . .
C2 C 0.5309(6) 0.3931(4) 0.2659(2) 0.063(2) Uani 1 1 d D U . . .
C3 C 0.5291(7) 0.3173(4) 0.2613(2) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.5342 0.2950 0.2315 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5196(6) 0.2732(4) 0.3014(2) 0.0620(19) Uani 1 1 d D U . . .
C5 C 0.5246(10) 0.1883(6) 0.2984(4) 0.091(3) Uani 0.654(12) 1 d D U P A 1
C6 C 0.5175(5) 0.3067(4) 0.3461(2) 0.0530(18) Uani 1 1 d . . . . .
H6 H 0.5152 0.2766 0.3732 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5189(5) 0.3845(4) 0.3503(2) 0.0446(16) Uani 1 1 d . . . . .
C8 C 0.5266(5) 0.4284(4) 0.3102(2) 0.0505(18) Uani 1 1 d . . . . .
H8 H 0.5288 0.4809 0.3126 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5107(5) 0.4193(3) 0.39910(19) 0.0375(14) Uani 1 1 d . . . . .
C10 C 0.5920(5) 0.4606(4) 0.4146(2) 0.0419(16) Uani 1 1 d . . . . .
C11 C 0.6856(5) 0.4680(4) 0.3923(2) 0.0538(19) Uani 1 1 d . . . . .
H11 H 0.7018 0.4508 0.3622 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7467(5) 0.5041(5) 0.4224(2) 0.0571(18) Uani 1 1 d . . . . .
H12 H 0.8123 0.5161 0.4169 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6923(5) 0.5203(4) 0.4640(2) 0.0444(17) Uani 1 1 d . . . . .
C14 C 0.7272(5) 0.5590(4) 0.5078(2) 0.0439(16) Uani 1 1 d . . . . .
C15 C 0.6937(5) 0.6313(4) 0.5190(2) 0.0509(18) Uani 1 1 d . . . . .
H15 H 0.6482 0.6544 0.4990 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7260(6) 0.6697(4) 0.5589(3) 0.059(2) Uani 1 1 d . . . . .
C17 C 0.6911(6) 0.7489(5) 0.5689(3) 0.079(3) Uani 1 1 d . . . . .
H17A H 0.7263 0.7689 0.5957 0.118 Uiso 1 1 calc R U . . .
H17B H 0.6220 0.7481 0.5759 0.118 Uiso 1 1 calc R U . . .
H17C H 0.7028 0.7801 0.5417 0.118 Uiso 1 1 calc R U . . .
C18 C 0.7948(6) 0.6349(6) 0.5871(3) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.8188 0.6601 0.6136 0.086 Uiso 1 1 calc R U . . .
C19 C 0.8296(6) 0.5624(6) 0.5769(3) 0.075(3) Uani 1 1 d . . . . .
H19 H 0.8759 0.5398 0.5967 0.090 Uiso 1 1 calc R U . . .
C20 C 0.7955(5) 0.5243(4) 0.5375(2) 0.055(2) Uani 1 1 d . . . . .
C21 C 0.8564(10) 0.3891(6) 0.5782(4) 0.135(5) Uani 1 1 d . . . . .
H21A H 0.8641 0.3356 0.5740 0.202 Uiso 1 1 calc R U . . .
H21B H 0.7995 0.3988 0.5975 0.202 Uiso 1 1 calc R U . . .
H21C H 0.9137 0.4093 0.5936 0.202 Uiso 1 1 calc R U . . .
C22 C 0.4216(5) 0.4063(4) 0.4225(2) 0.0437(17) Uani 1 1 d . . . . .
C23 C 0.3382(5) 0.3682(4) 0.4035(3) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.3352 0.3435 0.3744 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2630(6) 0.3743(4) 0.4358(3) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.2002 0.3537 0.4332 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3001(5) 0.4182(4) 0.4741(2) 0.0459(17) Uani 1 1 d . . . . .
C26 C 0.2467(5) 0.4452(4) 0.5159(2) 0.0459(17) Uani 1 1 d . . . . .
C27 C 0.2824(5) 0.4268(4) 0.5609(3) 0.0529(18) Uani 1 1 d . . . . .
H27 H 0.3395 0.3981 0.5633 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2348(6) 0.4502(5) 0.6026(3) 0.064(2) Uani 1 1 d . . . . .
C29 C 0.2739(7) 0.4290(5) 0.6502(3) 0.086(3) Uani 1 1 d . . . . .
H29A H 0.2697 0.3752 0.6542 0.128 Uiso 1 1 calc R U . . .
H29B H 0.2358 0.4535 0.6744 0.128 Uiso 1 1 calc R U . . .
H29C H 0.3413 0.4446 0.6527 0.128 Uiso 1 1 calc R U . . .
C30 C 0.1496(6) 0.4930(5) 0.5971(3) 0.073(2) Uani 1 1 d . . . . .
H30 H 0.1170 0.5104 0.6239 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1121(5) 0.5103(5) 0.5529(2) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.0537 0.5374 0.5507 0.080 Uiso 1 1 calc R U . . .
C32 C 0.1597(5) 0.4880(4) 0.5120(2) 0.0548(18) Uani 1 1 d . . . . .
C33 C 0.0232(7) 0.5791(5) 0.4645(3) 0.089(3) Uani 1 1 d . . . . .
H33A H 0.0016 0.5993 0.4347 0.134 Uiso 1 1 calc R U . . .
H33B H 0.0503 0.6190 0.4835 0.134 Uiso 1 1 calc R U . . .
H33C H -0.0316 0.5567 0.4807 0.134 Uiso 1 1 calc R U . . .
C34 C 0.6657(8) 0.7193(8) 0.7376(5) 0.113(3) Uani 0.718(12) 1 d D U P C 1
C35 C 0.5708(6) 0.6898(5) 0.7167(3) 0.076(2) Uani 1 1 d D U . . .
C36 C 0.4871(7) 0.6957(5) 0.7433(3) 0.075(2) Uani 1 1 d . . . . .
H36 H 0.4879 0.7187 0.7730 0.090 Uiso 1 1 calc R U . . .
C37 C 0.4030(6) 0.6670(5) 0.7250(3) 0.077(2) Uani 1 1 d D U . . .
C38 C 0.3056(10) 0.6692(9) 0.7516(5) 0.119(4) Uani 0.594(16) 1 d D U P D 1
C39 C 0.3999(6) 0.6321(5) 0.6810(2) 0.063(2) Uani 1 1 d . . . . .
H39 H 0.3407 0.6134 0.6693 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4851(5) 0.6253(4) 0.6546(2) 0.0474(17) Uani 1 1 d . . . . .
C41 C 0.5712(6) 0.6545(4) 0.6723(2) 0.060(2) Uani 1 1 d . . . . .
H41 H 0.6292 0.6509 0.6550 0.072 Uiso 1 1 calc R U . . .
C42 C 0.4833(5) 0.5851(4) 0.6074(2) 0.0438(16) Uani 1 1 d . . . . .
C43 C 0.5194(5) 0.5102(4) 0.60892(19) 0.0442(15) Uani 1 1 d . . . . .
C44 C 0.5495(6) 0.4707(4) 0.6498(2) 0.063(2) Uani 1 1 d . . . . .
H44 H 0.5551 0.4904 0.6803 0.076 Uiso 1 1 calc R U . . .
C45 C 0.5690(6) 0.3979(4) 0.6363(2) 0.067(2) Uani 1 1 d . . . . .
H45 H 0.5913 0.3590 0.6557 0.080 Uiso 1 1 calc R U . . .
C46 C 0.5485(5) 0.3930(4) 0.5865(2) 0.0487(18) Uani 1 1 d . . . . .
C47 C 0.5557(5) 0.3259(4) 0.5559(2) 0.0488(17) Uani 1 1 d . . . . .
C48 C 0.6104(6) 0.3279(4) 0.5146(3) 0.060(2) Uani 1 1 d . . . . .
H48 H 0.6419 0.3731 0.5072 0.072 Uiso 1 1 calc R U . . .
C49 C 0.6219(6) 0.2682(4) 0.4836(3) 0.060(2) Uani 1 1 d . . . . .
C50 C 0.6922(7) 0.2694(5) 0.4426(3) 0.091(3) Uani 1 1 d . . . . .
H50A H 0.6825 0.2251 0.4235 0.136 Uiso 1 1 calc R U . . .
H50B H 0.7585 0.2701 0.4544 0.136 Uiso 1 1 calc R U . . .
H50C H 0.6806 0.3137 0.4238 0.136 Uiso 1 1 calc R U . . .
C51 C 0.5682(6) 0.2037(4) 0.4937(3) 0.067(2) Uani 1 1 d . . . . .
H51 H 0.5693 0.1635 0.4725 0.081 Uiso 1 1 calc R U . . .
C52 C 0.5131(6) 0.1978(4) 0.5346(3) 0.063(2) Uani 1 1 d . . . . .
H52 H 0.4793 0.1532 0.5407 0.076 Uiso 1 1 calc R U . . .
C53 C 0.5068(5) 0.2576(4) 0.5675(2) 0.0557(18) Uani 1 1 d . . . . .
C54 C 0.4099(9) 0.1511(6) 0.6247(4) 0.130(4) Uani 1 1 d . . . . .
H54A H 0.4692 0.1218 0.6269 0.195 Uiso 1 1 calc R U . . .
H54B H 0.3740 0.1364 0.5969 0.195 Uiso 1 1 calc R U . . .
H54C H 0.3702 0.1423 0.6523 0.195 Uiso 1 1 calc R U . . .
C55 C 0.4519(5) 0.6279(4) 0.5690(2) 0.0424(16) Uani 1 1 d . . . . .
C56 C 0.4240(5) 0.7059(4) 0.5683(2) 0.0532(19) Uani 1 1 d . . . . .
H56 H 0.4164 0.7370 0.5947 0.064 Uiso 1 1 calc R U . . .
C57 C 0.4106(5) 0.7266(4) 0.5223(2) 0.0554(19) Uani 1 1 d . . . . .
H57 H 0.3935 0.7744 0.5113 0.066 Uiso 1 1 calc R U . . .
C58 C 0.4278(5) 0.6613(3) 0.4943(2) 0.0452(16) Uani 1 1 d . . . . .
C59 C 0.4276(5) 0.6561(4) 0.4415(2) 0.0464(17) Uani 1 1 d . . . . .
C60 C 0.3648(6) 0.6044(4) 0.4194(2) 0.056(2) Uani 1 1 d . . . . .
H60 H 0.3254 0.5736 0.4382 0.067 Uiso 1 1 calc R U . . .
C61 C 0.3587(6) 0.5970(4) 0.3705(2) 0.061(2) Uani 1 1 d . . . . .
C62 C 0.2863(7) 0.5448(5) 0.3470(3) 0.090(3) Uani 1 1 d . . . . .
H62A H 0.2606 0.5101 0.3701 0.134 Uiso 1 1 calc R U . . .
H62B H 0.3187 0.5172 0.3222 0.134 Uiso 1 1 calc R U . . .
H62C H 0.2334 0.5739 0.3338 0.134 Uiso 1 1 calc R U . . .
C63 C 0.4204(8) 0.6421(5) 0.3439(3) 0.082(3) Uani 1 1 d . . . . .
H63 H 0.4191 0.6376 0.3111 0.098 Uiso 1 1 calc R U . . .
C64 C 0.4841(8) 0.6934(5) 0.3641(3) 0.089(3) Uani 1 1 d . . . . .
H64 H 0.5251 0.7224 0.3449 0.107 Uiso 1 1 calc R U . . .
C65 C 0.6591(8) 0.7840(8) 0.4003(4) 0.141(5) Uani 1 1 d . . . . .
H65A H 0.6357 0.8123 0.3735 0.211 Uiso 1 1 calc R U . . .
H65B H 0.6829 0.7357 0.3898 0.211 Uiso 1 1 calc R U . . .
H65C H 0.7114 0.8112 0.4155 0.211 Uiso 1 1 calc R U . . .
F7A F 0.678(2) 0.7916(14) 0.7102(9) 0.125(7) Uani 0.282(12) 1 d D U P C 2
F8A F 0.7499(16) 0.6751(15) 0.7223(10) 0.117(7) Uani 0.282(12) 1 d D U P C 2
F9A F 0.6823(17) 0.7296(15) 0.7781(7) 0.096(6) Uani 0.282(12) 1 d D U P C 2
C34A C 0.6709(13) 0.7220(13) 0.7306(8) 0.099(5) Uani 0.282(12) 1 d D U P C 2
F10A F 0.2896(18) 0.7467(12) 0.7670(9) 0.147(7) Uani 0.406(16) 1 d D U P D 2
F11A F 0.3225(16) 0.6288(14) 0.7951(7) 0.142(7) Uani 0.406(16) 1 d D U P D 2
F12A F 0.2290(14) 0.6439(17) 0.7358(8) 0.145(7) Uani 0.406(16) 1 d D U P D 2
C38A C 0.3112(13) 0.6736(12) 0.7561(7) 0.125(5) Uani 0.406(16) 1 d D U P D 2
F1A F 0.4433(16) 0.1593(8) 0.3248(5) 0.100(5) Uani 0.346(12) 1 d D U P A 2
F2A F 0.4565(15) 0.1762(12) 0.2508(5) 0.085(5) Uani 0.346(12) 1 d D U P A 2
F3A F 0.5844(16) 0.1462(13) 0.2883(9) 0.116(5) Uani 0.346(12) 1 d D U P A 2
C5A C 0.5037(15) 0.1901(8) 0.2931(6) 0.081(3) Uani 0.346(12) 1 d D U P A 2
F4A F 0.487(2) 0.4079(14) 0.1860(7) 0.108(7) Uani 0.305(14) 1 d D U P B 2
F5A F 0.6455(17) 0.4350(15) 0.2040(8) 0.121(7) Uani 0.305(14) 1 d D U P B 2
F6A F 0.538(3) 0.5124(11) 0.2258(8) 0.121(7) Uani 0.305(14) 1 d D U P B 2
C1A C 0.5498(17) 0.4367(11) 0.2195(6) 0.098(5) Uani 0.305(14) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.982(5) . ?
Zn1 N2 1.983(5) . ?
Zn1 N3 1.988(5) . ?
Zn1 N4 1.995(5) . ?
S1 C20 1.782(8) . ?
S1 C21 1.780(10) . ?
S2 C32 1.774(7) . ?
S2 C33 1.788(8) . ?
S3 C01P 1.771(8) . ?
S3 C65 1.736(10) . ?
S4 C53 1.763(7) . ?
S4 C54 1.805(10) . ?
F1 C5 1.343(11) . ?
F2 C5 1.382(11) . ?
F3 C5 1.307(11) . ?
F4 C1 1.328(11) . ?
F5 C1 1.342(11) . ?
F6 C1 1.330(11) . ?
F7 C34 1.358(11) . ?
F8 C34 1.365(12) . ?
F9 C34 1.346(11) . ?
F10 C38 1.345(12) . ?
F11 C38 1.353(12) . ?
F12 C38 1.354(13) . ?
N1 C10 1.396(7) . ?
N1 C13 1.354(8) . ?
N2 C22 1.388(7) . ?
N2 C25 1.355(8) . ?
N3 C55 1.413(7) . ?
N3 C58 1.338(7) . ?
N4 C43 1.399(7) . ?
N4 C46 1.340(8) . ?
C1 C2 1.501(10) . ?
C01P C59 1.395(9) . ?
C01P C64 1.398(10) . ?
C2 C3 1.347(10) . ?
C2 C8 1.399(9) . ?
C2 C1A 1.540(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(9) . ?
C4 C5 1.505(11) . ?
C4 C6 1.392(8) . ?
C4 C5A 1.503(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(9) . ?
C7 C8 1.374(8) . ?
C7 C9 1.512(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(9) . ?
C9 C22 1.398(9) . ?
C10 C11 1.425(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.347(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.416(8) . ?
C13 C14 1.488(8) . ?
C14 C15 1.392(9) . ?
C14 C20 1.394(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(9) . ?
C16 C17 1.504(11) . ?
C16 C18 1.373(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.396(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.424(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.422(9) . ?
C25 C26 1.464(9) . ?
C26 C27 1.395(9) . ?
C26 C32 1.409(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.406(10) . ?
C28 C29 1.491(11) . ?
C28 C30 1.392(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.381(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.512(11) . ?
C35 C36 1.367(11) . ?
C35 C41 1.397(9) . ?
C35 C34A 1.526(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.353(11) . ?
C37 C38 1.524(12) . ?
C37 C39 1.385(10) . ?
C37 C38A 1.530(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(9) . ?
C40 C41 1.374(9) . ?
C40 C42 1.509(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.413(9) . ?
C42 C55 1.388(8) . ?
C43 C44 1.408(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.434(9) . ?
C46 C47 1.469(9) . ?
C47 C48 1.382(9) . ?
C47 C53 1.417(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(10) . ?
C49 C50 1.499(11) . ?
C49 C51 1.384(10) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.379(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.409(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.431(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.360(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.420(9) . ?
C58 C59 1.489(9) . ?
C59 C60 1.399(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.387(9) . ?
C61 C62 1.503(11) . ?
C61 C63 1.378(11) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C64 1.378(12) . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
F7A C34A 1.363(14) . ?
F8A C34A 1.377(14) . ?
F9A C34A 1.355(14) . ?
F10A C38A 1.362(13) . ?
F11A C38A 1.364(13) . ?
F12A C38A 1.361(14) . ?
F1A C5A 1.332(13) . ?
F2A C5A 1.374(13) . ?
F3A C5A 1.352(13) . ?
F4A C1A 1.375(14) . ?
F5A C1A 1.373(14) . ?
F6A C1A 1.361(14) . ?

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
N1 Zn1 N2 96.67(19) . . ?
N1 Zn1 N3 111.4(2) . . ?
N1 Zn1 N4 115.7(2) . . ?
N2 Zn1 N3 118.3(2) . . ?
N2 Zn1 N4 118.1(2) . . ?
N3 Zn1 N4 97.83(19) . . ?
C21 S1 C20 102.4(5) . . ?
C32 S2 C33 103.6(4) . . ?
C65 S3 C01P 104.6(5) . . ?
C53 S4 C54 103.8(4) . . ?
C10 N1 Zn1 122.8(4) . . ?
C13 N1 Zn1 129.6(4) . . ?
C13 N1 C10 107.4(5) . . ?
C22 N2 Zn1 122.1(4) . . ?
C25 N2 Zn1 130.3(4) . . ?
C25 N2 C22 107.5(5) . . ?
C55 N3 Zn1 121.6(4) . . ?
C58 N3 Zn1 131.0(4) . . ?
C58 N3 C55 107.1(5) . . ?
C43 N4 Zn1 121.3(4) . . ?
C46 N4 Zn1 131.6(4) . . ?
C46 N4 C43 107.1(5) . . ?
F4 C1 F5 100.4(11) . . ?
F4 C1 F6 108.2(11) . . ?
F4 C1 C2 114.5(10) . . ?
F5 C1 C2 114.2(10) . . ?
F6 C1 F5 105.8(11) . . ?
F6 C1 C2 112.7(9) . . ?
C59 C01P S3 119.7(5) . . ?
C59 C01P C64 119.1(7) . . ?
C64 C01P S3 121.2(7) . . ?
C3 C2 C1 121.5(8) . . ?
C3 C2 C8 122.0(6) . . ?
C3 C2 C1A 114.8(10) . . ?
C8 C2 C1 116.5(7) . . ?
C8 C2 C1A 122.9(10) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(6) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 C6 120.2(6) . . ?
C3 C4 C5A 116.0(9) . . ?
C6 C4 C5 118.4(7) . . ?
C6 C4 C5A 123.7(9) . . ?
F1 C5 F2 105.2(12) . . ?
F1 C5 C4 108.6(10) . . ?
F2 C5 C4 111.1(9) . . ?
F3 C5 F1 111.6(11) . . ?
F3 C5 F2 103.3(10) . . ?
F3 C5 C4 116.4(9) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 C4 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C9 118.8(5) . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 C9 121.6(6) . . ?
C2 C8 H8 120.5 . . ?
C7 C8 C2 119.0(6) . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C7 116.1(5) . . ?
C10 C9 C22 128.6(5) . . ?
C22 C9 C7 115.2(5) . . ?
N1 C10 C11 107.2(6) . . ?
C9 C10 N1 124.3(6) . . ?
C9 C10 C11 128.1(6) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 C10 108.4(6) . . ?
C12 C11 H11 125.8 . . ?
C11 C12 H12 126.4 . . ?
C11 C12 C13 107.2(6) . . ?
C13 C12 H12 126.4 . . ?
N1 C13 C12 109.7(5) . . ?
N1 C13 C14 122.5(5) . . ?
C12 C13 C14 127.8(6) . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 C20 119.1(6) . . ?
C20 C14 C13 120.5(6) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(7) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 120.6(8) . . ?
C18 C16 C15 117.7(7) . . ?
C18 C16 C17 121.6(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18 119.2 . . ?
C16 C18 C19 121.6(7) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(8) . . ?
C20 C19 H19 120.0 . . ?
C14 C20 S1 118.8(5) . . ?
C19 C20 S1 121.6(6) . . ?
C19 C20 C14 119.5(7) . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C9 125.3(6) . . ?
N2 C22 C23 108.1(6) . . ?
C9 C22 C23 126.2(5) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 C22 107.8(6) . . ?
C24 C23 H23 126.1 . . ?
C23 C24 H24 126.8 . . ?
C23 C24 C25 106.4(6) . . ?
C25 C24 H24 126.8 . . ?
N2 C25 C24 110.1(6) . . ?
N2 C25 C26 122.1(6) . . ?
C24 C25 C26 127.8(6) . . ?
C27 C26 C25 118.9(6) . . ?
C27 C26 C32 119.2(6) . . ?
C32 C26 C25 121.9(6) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.1(7) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 121.0(8) . . ?
C30 C28 C27 116.7(7) . . ?
C30 C28 C29 122.3(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30 119.0 . . ?
C31 C30 C28 122.0(7) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(7) . . ?
C32 C31 H31 119.4 . . ?
C26 C32 S2 118.0(5) . . ?
C31 C32 S2 123.2(6) . . ?
C31 C32 C26 118.8(7) . . ?
S2 C33 H33A 109.5 . . ?
S2 C33 H33B 109.5 . . ?
S2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F7 C34 F8 105.7(12) . . ?
F7 C34 C35 111.4(9) . . ?
F8 C34 C35 111.3(10) . . ?
F9 C34 F7 107.6(11) . . ?
F9 C34 F8 109.7(12) . . ?
F9 C34 C35 110.9(10) . . ?
C36 C35 C34 118.0(8) . . ?
C36 C35 C41 122.0(7) . . ?
C36 C35 C34A 124.9(11) . . ?
C41 C35 C34 119.9(8) . . ?
C41 C35 C34A 113.1(11) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 C35 117.6(6) . . ?
C37 C36 H36 121.2 . . ?
C36 C37 C38 122.4(9) . . ?
C36 C37 C39 122.4(7) . . ?
C36 C37 C38A 116.2(11) . . ?
C39 C37 C38 115.2(9) . . ?
C39 C37 C38A 121.4(11) . . ?
F10 C38 F11 107.7(14) . . ?
F10 C38 F12 101.7(14) . . ?
F10 C38 C37 112.7(12) . . ?
F11 C38 F12 108.4(15) . . ?
F11 C38 C37 113.6(11) . . ?
F12 C38 C37 112.0(12) . . ?
C37 C39 H39 120.2 . . ?
C40 C39 C37 119.6(7) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C42 120.1(6) . . ?
C41 C40 C39 119.1(6) . . ?
C41 C40 C42 120.8(6) . . ?
C35 C41 H41 120.4 . . ?
C40 C41 C35 119.3(7) . . ?
C40 C41 H41 120.4 . . ?
C43 C42 C40 114.2(5) . . ?
C55 C42 C40 115.8(6) . . ?
C55 C42 C43 129.9(5) . . ?
N4 C43 C42 124.4(5) . . ?
N4 C43 C44 109.0(6) . . ?
C44 C43 C42 126.2(6) . . ?
C43 C44 H44 126.4 . . ?
C45 C44 C43 107.2(6) . . ?
C45 C44 H44 126.4 . . ?
C44 C45 H45 126.5 . . ?
C44 C45 C46 106.9(6) . . ?
C46 C45 H45 126.5 . . ?
N4 C46 C45 109.7(6) . . ?
N4 C46 C47 122.7(6) . . ?
C45 C46 C47 127.6(6) . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 C53 117.9(6) . . ?
C53 C47 C46 121.5(6) . . ?
C47 C48 H48 117.5 . . ?
C49 C48 C47 125.1(7) . . ?
C49 C48 H48 117.5 . . ?
C48 C49 C50 123.3(8) . . ?
C48 C49 C51 116.1(7) . . ?
C51 C49 C50 120.5(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51 119.3 . . ?
C52 C51 C49 121.4(7) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.8(7) . . ?
C53 C52 H52 119.1 . . ?
C47 C53 S4 120.0(5) . . ?
C52 C53 S4 122.6(6) . . ?
C52 C53 C47 117.4(7) . . ?
S4 C54 H54A 109.5 . . ?
S4 C54 H54B 109.5 . . ?
S4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 C56 107.2(5) . . ?
C42 C55 N3 124.4(6) . . ?
C42 C55 C56 128.2(6) . . ?
C55 C56 H56 126.0 . . ?
C57 C56 C55 108.0(6) . . ?
C57 C56 H56 126.0 . . ?
C56 C57 H57 126.6 . . ?
C56 C57 C58 106.9(6) . . ?
C58 C57 H57 126.6 . . ?
N3 C58 C57 110.7(6) . . ?
N3 C58 C59 121.9(5) . . ?
C57 C58 C59 127.2(6) . . ?
C01P C59 C58 122.2(6) . . ?
C01P C59 C60 118.7(6) . . ?
C60 C59 C58 119.1(6) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 C59 122.8(7) . . ?
C61 C60 H60 118.6 . . ?
C60 C61 C62 122.3(8) . . ?
C63 C61 C60 116.7(8) . . ?
C63 C61 C62 121.0(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63 118.7 . . ?
C64 C63 C61 122.7(7) . . ?
C64 C63 H63 118.7 . . ?
C01P C64 H64 120.0 . . ?
C63 C64 C01P 120.0(8) . . ?
C63 C64 H64 120.0 . . ?
S3 C65 H65A 109.5 . . ?
S3 C65 H65B 109.5 . . ?
S3 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
F7A C34A C35 107.2(16) . . ?
F7A C34A F8A 115(2) . . ?
F8A C34A C35 115.3(18) . . ?
F9A C34A C35 113.1(16) . . ?
F9A C34A F7A 109(2) . . ?
F9A C34A F8A 97.9(19) . . ?
F10A C38A C37 112.2(15) . . ?
F10A C38A F11A 113(2) . . ?
F11A C38A C37 109.0(14) . . ?
F12A C38A C37 113.6(15) . . ?
F12A C38A F10A 107(2) . . ?
F12A C38A F11A 101.9(19) . . ?
F1A C5A C4 112.5(13) . . ?
F1A C5A F2A 102.8(15) . . ?
F1A C5A F3A 109.4(17) . . ?
F2A C5A C4 112.2(14) . . ?
F3A C5A C4 117.5(17) . . ?
F3A C5A F2A 101.0(19) . . ?
F4A C1A C2 107.1(15) . . ?
F5A C1A C2 114.7(16) . . ?
F5A C1A F4A 111(2) . . ?
F6A C1A C2 111.1(16) . . ?
F6A C1A F4A 112(2) . . ?
F6A C1A F5A 100(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
Zn1 N1 C10 C9 -4.1(8) . . . . ?
Zn1 N1 C10 C11 -177.4(4) . . . . ?
Zn1 N1 C13 C12 176.9(5) . . . . ?
Zn1 N1 C13 C14 -3.7(9) . . . . ?
Zn1 N2 C22 C9 -4.1(9) . . . . ?
Zn1 N2 C22 C23 -177.8(5) . . . . ?
Zn1 N2 C25 C24 178.5(5) . . . . ?
Zn1 N2 C25 C26 0.5(10) . . . . ?
Zn1 N3 C55 C42 2.6(9) . . . . ?
Zn1 N3 C55 C56 177.9(4) . . . . ?
Zn1 N3 C58 C57 -176.5(5) . . . . ?
Zn1 N3 C58 C59 0.6(9) . . . . ?
Zn1 N4 C43 C42 9.1(8) . . . . ?
Zn1 N4 C43 C44 -177.2(5) . . . . ?
Zn1 N4 C46 C45 176.2(5) . . . . ?
Zn1 N4 C46 C47 -3.6(10) . . . . ?
S3 C01P C59 C58 -1.7(10) . . . . ?
S3 C01P C59 C60 177.4(6) . . . . ?
S3 C01P C64 C63 -176.8(7) . . . . ?
F4 C1 C2 C3 -6.1(17) . . . . ?
F4 C1 C2 C8 174.0(12) . . . . ?
F5 C1 C2 C3 -121.2(13) . . . . ?
F5 C1 C2 C8 59.0(15) . . . . ?
F6 C1 C2 C3 118.1(13) . . . . ?
F6 C1 C2 C8 -61.8(14) . . . . ?
F7 C34 C35 C36 -155.1(12) . . . . ?
F7 C34 C35 C41 27.8(16) . . . . ?
F8 C34 C35 C36 87.1(13) . . . . ?
F8 C34 C35 C41 -90.0(13) . . . . ?
F9 C34 C35 C36 -35.3(16) . . . . ?
F9 C34 C35 C41 147.6(11) . . . . ?
N1 C10 C11 C12 1.5(8) . . . . ?
N1 C13 C14 C15 -69.2(9) . . . . ?
N1 C13 C14 C20 112.2(7) . . . . ?
N2 C22 C23 C24 -0.3(8) . . . . ?
N2 C25 C26 C27 -58.2(9) . . . . ?
N2 C25 C26 C32 122.8(7) . . . . ?
N3 C55 C56 C57 -2.7(8) . . . . ?
N3 C58 C59 C01P -121.2(7) . . . . ?
N3 C58 C59 C60 59.7(9) . . . . ?
N4 C43 C44 C45 0.0(9) . . . . ?
N4 C46 C47 C48 53.0(10) . . . . ?
N4 C46 C47 C53 -126.7(7) . . . . ?
C1 C2 C3 C4 -177.8(9) . . . . ?
C1 C2 C8 C7 178.9(8) . . . . ?
C01P C59 C60 C61 -0.3(11) . . . . ?
C2 C3 C4 C5 -175.5(10) . . . . ?
C2 C3 C4 C6 -3.6(13) . . . . ?
C2 C3 C4 C5A 171.6(11) . . . . ?
C3 C2 C8 C7 -0.9(13) . . . . ?
C3 C2 C1A F4A 49(2) . . . . ?
C3 C2 C1A F5A -75(2) . . . . ?
C3 C2 C1A F6A 172(2) . . . . ?
C3 C4 C5 F1 -64.2(14) . . . . ?
C3 C4 C5 F2 51.1(14) . . . . ?
C3 C4 C5 F3 168.9(10) . . . . ?
C3 C4 C6 C7 4.0(12) . . . . ?
C3 C4 C5A F1A -144.1(15) . . . . ?
C3 C4 C5A F2A -29(2) . . . . ?
C3 C4 C5A F3A 88(2) . . . . ?
C4 C6 C7 C8 -2.8(11) . . . . ?
C4 C6 C7 C9 176.6(7) . . . . ?
C5 C4 C6 C7 176.1(9) . . . . ?
C6 C4 C5 F1 123.8(12) . . . . ?
C6 C4 C5 F2 -121.0(10) . . . . ?
C6 C4 C5 F3 -3.2(16) . . . . ?
C6 C4 C5A F1A 31(2) . . . . ?
C6 C4 C5A F2A 146.3(14) . . . . ?
C6 C4 C5A F3A -97.4(19) . . . . ?
C6 C7 C8 C2 1.2(11) . . . . ?
C6 C7 C9 C10 116.2(7) . . . . ?
C6 C7 C9 C22 -64.6(8) . . . . ?
C7 C9 C10 N1 -178.8(6) . . . . ?
C7 C9 C10 C11 -6.9(10) . . . . ?
C7 C9 C22 N2 -176.6(6) . . . . ?
C7 C9 C22 C23 -4.0(10) . . . . ?
C8 C2 C3 C4 2.1(14) . . . . ?
C8 C2 C1A F4A -137.7(17) . . . . ?
C8 C2 C1A F5A 98(2) . . . . ?
C8 C2 C1A F6A -15(3) . . . . ?
C8 C7 C9 C10 -64.5(9) . . . . ?
C8 C7 C9 C22 114.7(7) . . . . ?
C9 C7 C8 C2 -178.1(7) . . . . ?
C9 C10 C11 C12 -171.5(7) . . . . ?
C9 C22 C23 C24 -173.9(7) . . . . ?
C10 N1 C13 C12 2.0(8) . . . . ?
C10 N1 C13 C14 -178.5(6) . . . . ?
C10 C9 C22 N2 2.5(11) . . . . ?
C10 C9 C22 C23 175.1(7) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 N1 -1.1(9) . . . . ?
C11 C12 C13 C14 179.5(7) . . . . ?
C12 C13 C14 C15 110.2(8) . . . . ?
C12 C13 C14 C20 -68.5(10) . . . . ?
C13 N1 C10 C9 171.1(6) . . . . ?
C13 N1 C10 C11 -2.1(7) . . . . ?
C13 C14 C15 C16 -178.8(6) . . . . ?
C13 C14 C20 S1 0.7(9) . . . . ?
C13 C14 C20 C19 177.5(7) . . . . ?
C14 C15 C16 C17 177.7(7) . . . . ?
C14 C15 C16 C18 1.5(11) . . . . ?
C15 C14 C20 S1 -178.0(5) . . . . ?
C15 C14 C20 C19 -1.1(10) . . . . ?
C15 C16 C18 C19 -1.7(12) . . . . ?
C16 C18 C19 C20 0.5(13) . . . . ?
C17 C16 C18 C19 -177.8(8) . . . . ?
C18 C19 C20 S1 177.7(6) . . . . ?
C18 C19 C20 C14 0.9(12) . . . . ?
C20 C14 C15 C16 -0.1(10) . . . . ?
C21 S1 C20 C14 -145.3(7) . . . . ?
C21 S1 C20 C19 37.9(8) . . . . ?
C22 N2 C25 C24 2.3(8) . . . . ?
C22 N2 C25 C26 -175.7(6) . . . . ?
C22 C9 C10 N1 2.1(11) . . . . ?
C22 C9 C10 C11 174.0(7) . . . . ?
C22 C23 C24 C25 1.6(9) . . . . ?
C23 C24 C25 N2 -2.4(9) . . . . ?
C23 C24 C25 C26 175.4(7) . . . . ?
C24 C25 C26 C27 124.2(8) . . . . ?
C24 C25 C26 C32 -54.8(11) . . . . ?
C25 N2 C22 C9 172.5(6) . . . . ?
C25 N2 C22 C23 -1.2(7) . . . . ?
C25 C26 C27 C28 -179.6(7) . . . . ?
C25 C26 C32 S2 0.2(9) . . . . ?
C25 C26 C32 C31 178.7(7) . . . . ?
C26 C27 C28 C29 179.3(7) . . . . ?
C26 C27 C28 C30 0.0(11) . . . . ?
C27 C26 C32 S2 -178.8(5) . . . . ?
C27 C26 C32 C31 -0.3(10) . . . . ?
C27 C28 C30 C31 1.5(12) . . . . ?
C28 C30 C31 C32 -2.3(14) . . . . ?
C29 C28 C30 C31 -177.8(8) . . . . ?
C30 C31 C32 S2 -179.9(7) . . . . ?
C30 C31 C32 C26 1.7(12) . . . . ?
C32 C26 C27 C28 -0.5(11) . . . . ?
C33 S2 C32 C26 -167.8(6) . . . . ?
C33 S2 C32 C31 13.8(8) . . . . ?
C34 C35 C36 C37 -178.0(10) . . . . ?
C34 C35 C41 C40 177.4(9) . . . . ?
C35 C36 C37 C38 179.0(11) . . . . ?
C35 C36 C37 C39 0.4(14) . . . . ?
C35 C36 C37 C38A 179.1(11) . . . . ?
C36 C35 C41 C40 0.4(14) . . . . ?
C36 C35 C34A F7A -94(2) . . . . ?
C36 C35 C34A F8A 137(2) . . . . ?
C36 C35 C34A F9A 26(3) . . . . ?
C36 C37 C38 F10 6(2) . . . . ?
C36 C37 C38 F11 -116.9(15) . . . . ?
C36 C37 C38 F12 119.8(14) . . . . ?
C36 C37 C39 C40 0.6(14) . . . . ?
C36 C37 C38A F10A 59(2) . . . . ?
C36 C37 C38A F11A -67(2) . . . . ?
C36 C37 C38A F12A 179.9(18) . . . . ?
C37 C39 C40 C41 -1.1(12) . . . . ?
C37 C39 C40 C42 178.0(7) . . . . ?
C38 C37 C39 C40 -178.1(9) . . . . ?
C39 C37 C38 F10 -175.4(14) . . . . ?
C39 C37 C38 F11 61.8(17) . . . . ?
C39 C37 C38 F12 -61.4(17) . . . . ?
C39 C37 C38A F10A -122(2) . . . . ?
C39 C37 C38A F11A 111.5(19) . . . . ?
C39 C37 C38A F12A -1(2) . . . . ?
C39 C40 C41 C35 0.6(11) . . . . ?
C39 C40 C42 C43 -101.1(8) . . . . ?
C39 C40 C42 C55 82.3(8) . . . . ?
C40 C42 C43 N4 176.9(6) . . . . ?
C40 C42 C43 C44 4.3(10) . . . . ?
C40 C42 C55 N3 176.4(6) . . . . ?
C40 C42 C55 C56 2.1(11) . . . . ?
C41 C35 C36 C37 -0.9(14) . . . . ?
C41 C35 C34A F7A 84(2) . . . . ?
C41 C35 C34A F8A -45(2) . . . . ?
C41 C35 C34A F9A -156.2(19) . . . . ?
C41 C40 C42 C43 77.9(8) . . . . ?
C41 C40 C42 C55 -98.6(8) . . . . ?
C42 C40 C41 C35 -178.5(7) . . . . ?
C42 C43 C44 C45 173.6(7) . . . . ?
C42 C55 C56 C57 172.4(7) . . . . ?
C43 N4 C46 C45 -1.9(8) . . . . ?
C43 N4 C46 C47 178.3(6) . . . . ?
C43 C42 C55 N3 0.5(11) . . . . ?
C43 C42 C55 C56 -173.8(7) . . . . ?
C43 C44 C45 C46 -1.1(9) . . . . ?
C44 C45 C46 N4 1.9(9) . . . . ?
C44 C45 C46 C47 -178.3(7) . . . . ?
C45 C46 C47 C48 -126.8(8) . . . . ?
C45 C46 C47 C53 53.6(11) . . . . ?
C46 N4 C43 C42 -172.5(6) . . . . ?
C46 N4 C43 C44 1.2(8) . . . . ?
C46 C47 C48 C49 180.0(7) . . . . ?
C46 C47 C53 S4 -3.2(9) . . . . ?
C46 C47 C53 C52 176.2(6) . . . . ?
C47 C48 C49 C50 -171.7(7) . . . . ?
C47 C48 C49 C51 4.7(11) . . . . ?
C48 C47 C53 S4 177.1(5) . . . . ?
C48 C47 C53 C52 -3.5(10) . . . . ?
C48 C49 C51 C52 -5.2(11) . . . . ?
C49 C51 C52 C53 1.6(11) . . . . ?
C50 C49 C51 C52 171.3(7) . . . . ?
C51 C52 C53 S4 -177.7(6) . . . . ?
C51 C52 C53 C47 2.9(11) . . . . ?
C53 C47 C48 C49 -0.4(11) . . . . ?
C54 S4 C53 C47 -170.9(7) . . . . ?
C54 S4 C53 C52 9.8(8) . . . . ?
C55 N3 C58 C57 -2.3(7) . . . . ?
C55 N3 C58 C59 174.8(6) . . . . ?
C55 C42 C43 N4 -7.2(11) . . . . ?
C55 C42 C43 C44 -179.7(7) . . . . ?
C55 C56 C57 C58 1.3(9) . . . . ?
C56 C57 C58 N3 0.6(8) . . . . ?
C56 C57 C58 C59 -176.3(7) . . . . ?
C57 C58 C59 C01P 55.3(10) . . . . ?
C57 C58 C59 C60 -123.7(8) . . . . ?
C58 N3 C55 C42 -172.3(6) . . . . ?
C58 N3 C55 C56 3.0(7) . . . . ?
C58 C59 C60 C61 178.8(7) . . . . ?
C59 C01P C64 C63 2.3(13) . . . . ?
C59 C60 C61 C62 -175.9(7) . . . . ?
C59 C60 C61 C63 1.9(12) . . . . ?
C60 C61 C63 C64 -1.4(13) . . . . ?
C61 C63 C64 C01P -0.7(15) . . . . ?
C62 C61 C63 C64 176.5(9) . . . . ?
C64 C01P C59 C58 179.1(7) . . . . ?
C64 C01P C59 C60 -1.8(11) . . . . ?
C65 S3 C01P C59 154.3(7) . . . . ?
C65 S3 C01P C64 -26.6(9) . . . . ?
C34A C35 C36 C37 177.1(13) . . . . ?
C34A C35 C41 C40 -177.8(11) . . . . ?
C38A C37 C39 C40 -178.0(11) . . . . ?
C5A C4 C6 C7 -170.9(12) . . . . ?
C1A C2 C3 C4 175.5(12) . . . . ?
C1A C2 C8 C7 -173.8(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 164 electrons were 
found in a volume of 856Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C4H8O] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.090 0.076 0.199 203.7 40.5 '1 C4H8O'
2 -0.090 0.576 0.301 203.7 40.6 '1 C4H8O'
3 0.410 0.924 0.699 203.7 40.4 '1 C4H8O'
4 0.220 0.232 0.381 9.8 0.0 ?
5 0.280 0.768 0.881 9.8 0.0 ?
6 0.590 0.424 0.801 203.7 40.5 '1 C4H8O'
7 0.720 0.268 0.619 9.8 0.0 ?
8 0.780 0.732 0.119 9.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2164680'
loop_
_audit_author_name
_audit_author_address
'Lianke Wang'
;Anhui University
China
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H50 Cl2 F12 N4 Ni2 S4'
_chemical_formula_sum            'C66 H50 Cl2 F12 N4 Ni2 S4'
_chemical_formula_weight         1443.66
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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                   10.3025(17)
_cell_length_b                   12.284(2)
_cell_length_c                   14.517(2)
_cell_angle_alpha                69.290(2)
_cell_angle_beta                 70.236(2)
_cell_angle_gamma                85.129(3)
_cell_volume                     1616.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1588
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.323
_cell_measurement_theta_min      2.494
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0573 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8735.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11770
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.589
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3304
_reflns_number_total             5658
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.052
_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)+(0.0565P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C16 = C20A-C16
 1.54 with sigma of 0.01
 F2A-C20A = C20A-F1A
 1.38 with sigma of 0.02
 F1A-C20A = C20A-F3A
 1.38 with sigma of 0.02
 F1-C20 = C20-F3
 1.38 with sigma of 0.02
 F3-C20 = C20-F2
 1.38 with sigma of 0.02
 F3A-C20A = C20A-F2A
 1.38 with sigma of 0.02
 F2-C20 = C20-F1
 1.38 with sigma of 0.02
 F1-F3
 2.384 with sigma of 0.04
 F2-F1
 2.384 with sigma of 0.04
 F3A-F2A
 2.384 with sigma of 0.04
 F3-F2
 2.384 with sigma of 0.04
 F2A-F1A
 2.384 with sigma of 0.04
 F1A-F3A
 2.384 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C15 \\sim C14 \\sim C19 \\sim C18 \\sim C17 \\sim C16: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
F1 \\sim F2 \\sim F3 \\sim C20 \\sim F1A \\sim F2A \\sim F3A \\sim C20A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 F4A, F6A, F5A, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4, C21, F6, F5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F2, F3, F1, C20, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C16, F2A, C20A, F3A, F1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C20A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C20)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C15(H15), C17(H17), C19(H19),
 C23(H23), C24(H24), C27(H27), C30(H30), C31(H31)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C012(H01A,H01B,H01C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni1 Ni 0.65115(5) 0.42831(5) 0.43572(5) 0.0380(2) Uani 1 1 d . . . . .
Cl1 Cl 0.57518(11) 0.50599(11) 0.57903(10) 0.0461(3) Uani 1 1 d . . . . .
S1 S 0.76812(12) 0.61937(12) 0.31514(11) 0.0514(4) Uani 1 1 d . . . . .
S2 S 0.67765(13) 0.35665(12) 0.29479(10) 0.0533(4) Uani 1 1 d . . . . .
F1 F 1.1038(9) -0.0116(8) 0.8027(8) 0.159(3) Uani 0.635(6) 1 d D U P A 1
F2 F 0.9431(9) -0.1397(7) 0.8418(7) 0.141(3) Uani 0.635(6) 1 d D U P A 1
F3 F 0.9828(10) -0.0871(7) 0.9572(6) 0.130(3) Uani 0.635(6) 1 d D U P A 1
F4 F 0.6657(14) 0.2067(16) 1.0600(11) 0.120(4) Uani 0.447(14) 1 d . U P B 1
F5 F 0.5029(18) 0.2586(17) 0.9881(11) 0.131(4) Uani 0.447(14) 1 d . U P B 1
F6 F 0.5116(17) 0.0841(15) 1.0706(11) 0.133(4) Uani 0.447(14) 1 d . U P B 1
N1 N 0.8427(4) 0.3904(3) 0.4501(3) 0.0421(10) Uani 1 1 d . . . . .
N2 N 0.5947(4) 0.2637(3) 0.5282(3) 0.0404(10) Uani 1 1 d . . . . .
C1 C 0.6722(5) 0.6947(5) 0.2304(4) 0.079(2) Uani 1 1 d . . . . .
H1A H 0.6616 0.6469 0.1932 0.119 Uiso 1 1 calc R U . . .
H1B H 0.7207 0.7664 0.1815 0.119 Uiso 1 1 calc R U . . .
H1C H 0.5828 0.7112 0.2710 0.119 Uiso 1 1 calc R U . . .
C2 C 0.9169(5) 0.5771(4) 0.2298(4) 0.0530(14) Uani 1 1 d . . . . .
C3 C 0.9517(6) 0.6244(5) 0.1220(5) 0.0775(19) Uani 1 1 d . . . . .
H3 H 0.8947 0.6781 0.0929 0.093 Uiso 1 1 calc R U . . .
C4 C 1.0703(6) 0.5931(6) 0.0566(5) 0.089(2) Uani 1 1 d . . . . .
H4 H 1.0909 0.6252 -0.0154 0.107 Uiso 1 1 calc R U . . .
C5 C 1.1582(6) 0.5143(6) 0.0981(5) 0.080(2) Uani 1 1 d . . . . .
C6 C 1.2851(7) 0.4737(7) 0.0292(5) 0.125(3) Uani 1 1 d . . . . .
H6A H 1.2757 0.3913 0.0455 0.187 Uiso 1 1 calc R U . . .
H6B H 1.3659 0.4905 0.0414 0.187 Uiso 1 1 calc R U . . .
H6C H 1.2938 0.5135 -0.0428 0.187 Uiso 1 1 calc R U . . .
C7 C 1.1230(5) 0.4696(5) 0.2064(5) 0.0662(17) Uani 1 1 d . . . . .
H7 H 1.1827 0.4188 0.2351 0.079 Uiso 1 1 calc R U . . .
C8 C 1.0028(5) 0.4970(4) 0.2741(4) 0.0498(14) Uani 1 1 d . . . . .
C9 C 0.9694(5) 0.4339(4) 0.3863(4) 0.0462(13) Uani 1 1 d . . . . .
C10 C 1.0670(5) 0.4006(5) 0.4417(5) 0.0552(15) Uani 1 1 d . . . . .
H10 H 1.1612 0.4195 0.4145 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9950(5) 0.3365(5) 0.5407(5) 0.0531(14) Uani 1 1 d . . . . .
H11 H 1.0302 0.3046 0.5954 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8550(5) 0.3261(4) 0.5471(4) 0.0449(13) Uani 1 1 d . . . . .
C012 C 0.7992(6) 0.2428(6) 0.3079(5) 0.091(2) Uani 1 1 d . . . . .
H01A H 0.8912 0.2766 0.2793 0.137 Uiso 1 1 calc R U . . .
H01B H 0.7913 0.1939 0.2709 0.137 Uiso 1 1 calc R U . . .
H01C H 0.7800 0.1970 0.3803 0.137 Uiso 1 1 calc R U . . .
C13 C 0.7512(5) 0.2479(4) 0.6264(4) 0.0454(13) Uani 1 1 d . . . . .
C14 C 0.7707(5) 0.1885(5) 0.7299(4) 0.0509(13) Uani 1 1 d . U . . .
C15 C 0.8696(6) 0.1078(5) 0.7448(4) 0.0675(16) Uani 1 1 d . U . . .
H15 H 0.9314 0.0912 0.6881 0.081 Uiso 1 1 calc R U . . .
C16 C 0.8774(7) 0.0515(6) 0.8433(5) 0.0822(16) Uani 1 1 d D U . . .
C17 C 0.7900(7) 0.0753(6) 0.9285(5) 0.0790(17) Uani 1 1 d . U . . .
H17 H 0.7981 0.0383 0.9942 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6903(6) 0.1550(5) 0.9144(5) 0.0682(15) Uani 1 1 d . U . . .
C19 C 0.6827(5) 0.2135(5) 0.8161(4) 0.0596(14) Uani 1 1 d . U . . .
H19 H 0.6180 0.2704 0.8072 0.072 Uiso 1 1 calc R U . . .
C20 C 0.9709(12) -0.0496(9) 0.8610(10) 0.124(2) Uani 0.635(6) 1 d D U P A 1
C21 C 0.5927(9) 0.1779(9) 1.0074(6) 0.109(2) Uani 1 1 d . U . . .
C22 C 0.6334(5) 0.2118(4) 0.6162(4) 0.0425(12) Uani 1 1 d . . . . .
C23 C 0.5570(5) 0.1045(5) 0.6763(4) 0.0559(14) Uani 1 1 d . . . . .
H23 H 0.5617 0.0529 0.7397 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4749(5) 0.0912(5) 0.6236(4) 0.0590(15) Uani 1 1 d . . . . .
H24 H 0.4133 0.0291 0.6444 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5024(5) 0.1909(4) 0.5306(4) 0.0449(12) Uani 1 1 d . . . . .
C26 C 0.4504(5) 0.2092(4) 0.4435(4) 0.0421(12) Uani 1 1 d . . . . .
C27 C 0.3253(5) 0.1519(4) 0.4659(4) 0.0528(14) Uani 1 1 d . . . . .
H27 H 0.2763 0.1094 0.5349 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2724(5) 0.1563(5) 0.3896(5) 0.0606(15) Uani 1 1 d . . . . .
C29 C 0.1366(6) 0.0936(6) 0.4175(5) 0.097(2) Uani 1 1 d . . . . .
H29A H 0.1414 0.0127 0.4561 0.145 Uiso 1 1 calc R U . . .
H29B H 0.1187 0.1011 0.3548 0.145 Uiso 1 1 calc R U . . .
H29C H 0.0635 0.1273 0.4593 0.145 Uiso 1 1 calc R U . . .
C30 C 0.3448(6) 0.2183(5) 0.2883(5) 0.0625(16) Uani 1 1 d . . . . .
H30 H 0.3111 0.2210 0.2356 0.075 Uiso 1 1 calc R U . . .
C31 C 0.4668(6) 0.2767(5) 0.2632(4) 0.0581(15) Uani 1 1 d . . . . .
H31 H 0.5142 0.3191 0.1938 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5202(5) 0.2737(4) 0.3394(4) 0.0454(12) Uani 1 1 d . . . . .
F4A F 0.5731(14) 0.2948(10) 0.9872(9) 0.115(3) Uani 0.553(14) 1 d . U P B 2
F5A F 0.4658(12) 0.1339(15) 1.0321(12) 0.144(4) Uani 0.553(14) 1 d . U P B 2
F6A F 0.6185(15) 0.1376(14) 1.0943(8) 0.136(4) Uani 0.553(14) 1 d . U P B 2
F1A F 1.1110(13) 0.0414(11) 0.8610(11) 0.131(3) Uani 0.365(6) 1 d D U P A 2
F2A F 1.0764(14) -0.0399(13) 0.7574(10) 0.125(3) Uani 0.365(6) 1 d D U P A 2
F3A F 0.9706(18) -0.1202(14) 0.9189(13) 0.153(4) Uani 0.365(6) 1 d D U P A 2
C20A C 1.0120(13) -0.0103(14) 0.8457(14) 0.124(3) Uani 0.365(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.4552(13) . ?
Ni1 Cl1 2.4556(12) 2_666 ?
Ni1 S1 2.4846(15) . ?
Ni1 S2 2.4270(14) . ?
Ni1 N1 2.052(4) . ?
Ni1 N2 1.995(4) . ?
Cl1 Ni1 2.4557(12) 2_666 ?
S1 C1 1.792(5) . ?
S1 C2 1.786(5) . ?
S2 C012 1.799(6) . ?
S2 C32 1.787(5) . ?
F1 C20 1.362(11) . ?
F2 C20 1.308(11) . ?
F3 C20 1.353(10) . ?
F4 C21 1.379(15) . ?
F5 C21 1.319(16) . ?
F6 C21 1.329(16) . ?
N1 C9 1.340(6) . ?
N1 C12 1.393(6) . ?
N2 C22 1.387(5) . ?
N2 C25 1.343(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.389(7) . ?
C2 C8 1.398(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(8) . ?
C5 C6 1.522(8) . ?
C5 C7 1.393(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.398(7) . ?
C8 C9 1.465(7) . ?
C9 C10 1.439(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.347(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.427(6) . ?
C12 C13 1.397(6) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C13 C14 1.494(6) . ?
C13 C22 1.397(6) . ?
C14 C15 1.376(6) . ?
C14 C19 1.392(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(7) . ?
C16 C17 1.372(8) . ?
C16 C20 1.509(8) . ?
C16 C20A 1.528(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(7) . ?
C18 C19 1.379(7) . ?
C18 C21 1.488(9) . ?
C19 H19 0.9300 . ?
C21 F4A 1.372(13) . ?
C21 F5A 1.340(14) . ?
C21 F6A 1.292(13) . ?
C22 C23 1.420(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.426(7) . ?
C25 C26 1.474(6) . ?
C26 C27 1.404(6) . ?
C26 C32 1.394(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(7) . ?
C28 C29 1.514(7) . ?
C28 C30 1.364(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.374(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(7) . ?
F1A C20A 1.363(12) . ?
F2A C20A 1.390(13) . ?
F3A C20A 1.381(13) . ?

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
Cl1 Ni1 Cl1 81.95(4) . 2_666 ?
Cl1 Ni1 S1 92.89(5) 2_666 . ?
Cl1 Ni1 S1 89.59(5) . . ?
S2 Ni1 Cl1 168.27(5) . . ?
S2 Ni1 Cl1 86.53(5) . 2_666 ?
S2 Ni1 S1 93.23(5) . . ?
N1 Ni1 Cl1 173.69(11) . 2_666 ?
N1 Ni1 Cl1 93.45(11) . . ?
N1 Ni1 S1 82.73(11) . . ?
N1 Ni1 S2 98.20(11) . . ?
N2 Ni1 Cl1 94.61(11) . . ?
N2 Ni1 Cl1 98.01(11) . 2_666 ?
N2 Ni1 S1 168.77(11) . . ?
N2 Ni1 S2 84.74(11) . . ?
N2 Ni1 N1 86.62(15) . . ?
Ni1 Cl1 Ni1 98.05(4) . 2_666 ?
C1 S1 Ni1 110.0(2) . . ?
C2 S1 Ni1 102.09(17) . . ?
C2 S1 C1 102.8(3) . . ?
C012 S2 Ni1 105.5(2) . . ?
C32 S2 Ni1 102.58(17) . . ?
C32 S2 C012 101.1(3) . . ?
C9 N1 Ni1 131.9(3) . . ?
C9 N1 C12 106.7(4) . . ?
C12 N1 Ni1 120.1(3) . . ?
C22 N2 Ni1 121.6(3) . . ?
C25 N2 Ni1 130.2(3) . . ?
C25 N2 C22 107.5(4) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 122.1(4) . . ?
C3 C2 C8 119.6(5) . . ?
C8 C2 S1 118.2(4) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 121.8(6) . . ?
C4 C5 C7 117.4(5) . . ?
C7 C5 C6 120.7(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.3 . . ?
C5 C7 C8 123.5(5) . . ?
C8 C7 H7 118.3 . . ?
C2 C8 C9 124.0(4) . . ?
C7 C8 C2 117.7(5) . . ?
C7 C8 C9 118.2(5) . . ?
N1 C9 C8 123.5(4) . . ?
N1 C9 C10 110.5(5) . . ?
C10 C9 C8 125.7(5) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 C9 106.3(4) . . ?
C11 C10 H10 126.8 . . ?
C10 C11 H11 126.0 . . ?
C10 C11 C12 108.0(5) . . ?
C12 C11 H11 126.0 . . ?
N1 C12 C11 108.4(4) . . ?
N1 C12 C13 122.6(4) . . ?
C13 C12 C11 127.8(5) . . ?
S2 C012 H01A 109.5 . . ?
S2 C012 H01B 109.5 . . ?
S2 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C22 125.8(4) . . ?
C22 C13 C14 115.5(5) . . ?
C15 C14 C13 123.1(4) . . ?
C15 C14 C19 118.2(5) . . ?
C19 C14 C13 118.7(4) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C20 119.4(6) . . ?
C15 C16 C20A 114.7(8) . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 C20 118.5(7) . . ?
C17 C16 C20A 121.5(8) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.5(5) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 C21 118.4(6) . . ?
C19 C18 C21 121.0(6) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
F1 C20 C16 109.1(9) . . ?
F2 C20 F1 108.9(10) . . ?
F2 C20 F3 108.6(9) . . ?
F2 C20 C16 116.3(9) . . ?
F3 C20 F1 99.3(10) . . ?
F3 C20 C16 113.3(8) . . ?
F4 C21 C18 109.7(9) . . ?
F5 C21 F4 109.3(12) . . ?
F5 C21 F6 102.5(11) . . ?
F5 C21 C18 115.5(9) . . ?
F6 C21 F4 109.5(10) . . ?
F6 C21 C18 110.2(10) . . ?
F4A C21 C18 111.5(8) . . ?
F5A C21 C18 111.2(9) . . ?
F5A C21 F4A 103.3(10) . . ?
F6A C21 C18 118.8(9) . . ?
F6A C21 F4A 106.9(10) . . ?
F6A C21 F5A 103.8(10) . . ?
N2 C22 C13 122.9(4) . . ?
N2 C22 C23 108.5(4) . . ?
C13 C22 C23 126.9(5) . . ?
C22 C23 H23 126.3 . . ?
C24 C23 C22 107.4(5) . . ?
C24 C23 H23 126.3 . . ?
C23 C24 H24 126.7 . . ?
C23 C24 C25 106.6(5) . . ?
C25 C24 H24 126.7 . . ?
N2 C25 C24 110.0(4) . . ?
N2 C25 C26 123.3(4) . . ?
C24 C25 C26 126.4(5) . . ?
C27 C26 C25 117.7(5) . . ?
C32 C26 C25 124.9(4) . . ?
C32 C26 C27 117.3(5) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.5(5) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 120.6(6) . . ?
C30 C28 C27 118.6(5) . . ?
C30 C28 C29 120.8(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30 119.6 . . ?
C28 C30 C31 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(5) . . ?
C32 C31 H31 119.5 . . ?
C26 C32 S2 124.5(4) . . ?
C31 C32 S2 115.8(4) . . ?
C31 C32 C26 119.7(5) . . ?
F1A C20A C16 119.1(11) . . ?
F1A C20A F2A 106.7(12) . . ?
F1A C20A F3A 112.8(14) . . ?
F2A C20A C16 112.5(11) . . ?
F3A C20A C16 104.6(11) . . ?
F3A C20A F2A 99.6(13) . . ?

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
Ni1 S1 C2 C3 128.4(5) . . . . ?
Ni1 S1 C2 C8 -54.1(4) . . . . ?
Ni1 S2 C32 C26 -34.8(4) . . . . ?
Ni1 S2 C32 C31 144.6(4) . . . . ?
Ni1 N1 C9 C8 -20.0(7) . . . . ?
Ni1 N1 C9 C10 165.3(3) . . . . ?
Ni1 N1 C12 C11 -166.0(3) . . . . ?
Ni1 N1 C12 C13 25.8(6) . . . . ?
Ni1 N2 C22 C13 -25.5(6) . . . . ?
Ni1 N2 C22 C23 168.8(3) . . . . ?
Ni1 N2 C25 C24 -167.5(3) . . . . ?
Ni1 N2 C25 C26 18.1(7) . . . . ?
S1 C2 C3 C4 178.0(5) . . . . ?
S1 C2 C8 C7 -176.4(4) . . . . ?
S1 C2 C8 C9 8.3(7) . . . . ?
N1 C9 C10 C11 -0.4(6) . . . . ?
N1 C12 C13 C14 -176.3(4) . . . . ?
N1 C12 C13 C22 9.3(8) . . . . ?
N2 C22 C23 C24 1.2(6) . . . . ?
N2 C25 C26 C27 -159.7(4) . . . . ?
N2 C25 C26 C32 24.3(7) . . . . ?
C1 S1 C2 C3 14.4(6) . . . . ?
C1 S1 C2 C8 -168.1(4) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C2 C8 C9 N1 39.8(8) . . . . ?
C2 C8 C9 C10 -146.2(5) . . . . ?
C3 C2 C8 C7 1.1(8) . . . . ?
C3 C2 C8 C9 -174.1(5) . . . . ?
C3 C4 C5 C6 177.0(7) . . . . ?
C3 C4 C5 C7 -0.5(10) . . . . ?
C4 C5 C7 C8 2.2(10) . . . . ?
C5 C7 C8 C2 -2.5(9) . . . . ?
C5 C7 C8 C9 173.0(5) . . . . ?
C6 C5 C7 C8 -175.3(6) . . . . ?
C7 C8 C9 N1 -135.4(5) . . . . ?
C7 C8 C9 C10 38.6(7) . . . . ?
C8 C2 C3 C4 0.5(9) . . . . ?
C8 C9 C10 C11 -175.0(5) . . . . ?
C9 N1 C12 C11 2.5(5) . . . . ?
C9 N1 C12 C13 -165.7(4) . . . . ?
C9 C10 C11 C12 1.9(6) . . . . ?
C10 C11 C12 N1 -2.8(6) . . . . ?
C10 C11 C12 C13 164.7(5) . . . . ?
C11 C12 C13 C14 17.9(8) . . . . ?
C11 C12 C13 C22 -156.5(5) . . . . ?
C12 N1 C9 C8 173.5(4) . . . . ?
C12 N1 C9 C10 -1.3(5) . . . . ?
C12 C13 C14 C15 -67.5(7) . . . . ?
C12 C13 C14 C19 114.0(6) . . . . ?
C12 C13 C22 N2 -10.3(7) . . . . ?
C12 C13 C22 C23 152.8(5) . . . . ?
C012 S2 C32 C26 73.9(5) . . . . ?
C012 S2 C32 C31 -106.6(4) . . . . ?
C13 C14 C15 C16 -176.5(6) . . . . ?
C13 C14 C19 C18 175.5(5) . . . . ?
C13 C22 C23 C24 -163.9(5) . . . . ?
C14 C13 C22 N2 175.2(4) . . . . ?
C14 C13 C22 C23 -21.7(7) . . . . ?
C14 C15 C16 C17 -1.4(11) . . . . ?
C14 C15 C16 C20 170.4(8) . . . . ?
C14 C15 C16 C20A -164.6(9) . . . . ?
C15 C14 C19 C18 -3.0(9) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C15 C16 C20 F1 62.2(12) . . . . ?
C15 C16 C20 F2 -61.3(14) . . . . ?
C15 C16 C20 F3 171.9(9) . . . . ?
C15 C16 C20A F1A 101.2(14) . . . . ?
C15 C16 C20A F2A -24.6(16) . . . . ?
C15 C16 C20A F3A -131.7(12) . . . . ?
C16 C17 C18 C19 -2.9(10) . . . . ?
C16 C17 C18 C21 178.1(8) . . . . ?
C17 C16 C20 F1 -125.8(10) . . . . ?
C17 C16 C20 F2 110.7(11) . . . . ?
C17 C16 C20 F3 -16.1(14) . . . . ?
C17 C16 C20A F1A -62.2(18) . . . . ?
C17 C16 C20A F2A 172.0(11) . . . . ?
C17 C16 C20A F3A 65.0(15) . . . . ?
C17 C18 C19 C14 3.6(9) . . . . ?
C17 C18 C21 F4 53.5(13) . . . . ?
C17 C18 C21 F5 177.5(14) . . . . ?
C17 C18 C21 F6 -67.1(14) . . . . ?
C17 C18 C21 F4A 136.3(10) . . . . ?
C17 C18 C21 F5A -109.0(12) . . . . ?
C17 C18 C21 F6A 11.4(16) . . . . ?
C19 C14 C15 C16 1.9(9) . . . . ?
C19 C18 C21 F4 -125.5(11) . . . . ?
C19 C18 C21 F5 -1.5(17) . . . . ?
C19 C18 C21 F6 114.0(12) . . . . ?
C19 C18 C21 F4A -42.7(13) . . . . ?
C19 C18 C21 F5A 72.1(14) . . . . ?
C19 C18 C21 F6A -167.6(12) . . . . ?
C20 C16 C17 C18 -170.0(8) . . . . ?
C21 C18 C19 C14 -177.4(7) . . . . ?
C22 N2 C25 C24 2.3(5) . . . . ?
C22 N2 C25 C26 -172.1(4) . . . . ?
C22 C13 C14 C15 107.4(6) . . . . ?
C22 C13 C14 C19 -71.0(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 N2 -1.6(6) . . . . ?
C23 C24 C25 C26 172.6(5) . . . . ?
C24 C25 C26 C27 26.9(7) . . . . ?
C24 C25 C26 C32 -149.1(5) . . . . ?
C25 N2 C22 C13 163.6(4) . . . . ?
C25 N2 C22 C23 -2.2(5) . . . . ?
C25 C26 C27 C28 -175.4(5) . . . . ?
C25 C26 C32 S2 -6.1(7) . . . . ?
C25 C26 C32 C31 174.6(5) . . . . ?
C26 C27 C28 C29 -179.7(5) . . . . ?
C26 C27 C28 C30 0.3(8) . . . . ?
C27 C26 C32 S2 177.9(4) . . . . ?
C27 C26 C32 C31 -1.5(7) . . . . ?
C27 C28 C30 C31 -1.1(8) . . . . ?
C28 C30 C31 C32 0.6(8) . . . . ?
C29 C28 C30 C31 178.9(5) . . . . ?
C30 C31 C32 S2 -178.7(4) . . . . ?
C30 C31 C32 C26 0.8(8) . . . . ?
C32 C26 C27 C28 1.0(7) . . . . ?
C20A C16 C17 C18 164.0(9) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2164681'
loop_
_audit_author_name
_audit_author_address
'Lianke Wang'
;Anhui University
China
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H26 F6 N2 S2'
_chemical_formula_sum            'C33 H26 F6 N2 S2'
_chemical_formula_weight         628.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.5425(14)
_cell_length_b                   22.706(3)
_cell_length_c                   28.330(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.511(2)
_cell_angle_gamma                90
_cell_volume                     6126.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8803
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.110
_cell_measurement_theta_min      2.340
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.8719.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49056
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.440
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7756
_reflns_number_total             13068
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         13068
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.122
_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)+(0.0794P)²+3.9154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F8-C50 \\sim F7A-C50 \\sim F7-C50 \\sim F9A-C50 \\sim F9-C50 \\sim F8A-C50
 with sigma of 0.02
 F12A-C53 \\sim F10-C53 \\sim F10A-C53 \\sim F11-C53 \\sim F11A-C53 \\sim
F12-C53
 with sigma of 0.02
 F1A-C21 \\sim F2-C21 \\sim F2A-C21 \\sim F3-C21 \\sim F3A-C21 \\sim F1-C21
 with sigma of 0.02
 F5-C17 \\sim F5A-C17 \\sim F6-C17 \\sim F6A-C17 \\sim F4-C17 \\sim F4A-C17
 with sigma of 0.02
 S4-C66 \\sim S4A-C66A
 with sigma of 0.02
 S4-C65 \\sim S4A-C65
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F8A, C50, F7A, F9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8, C50, F9, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F12A, F10A, F11A, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, F12, F10, F11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, F2A, F1A, F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, F2, F3, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4A, C17, F6A, F5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4, F5, F6, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C26, C27, C28, C29, C30, C31, C32, S2, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S4A, C65, C66A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, S4, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F8A)=Sof(F9A)=Sof(F7A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F12A)=Sof(F11A)=Sof(F10A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F2A)=Sof(F3A)=Sof(F1A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(F4A)=Sof(F6A)=Sof(F5A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
 Sof(S4A)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(5)
 Sof(S4)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C8(H8), C10(H10), C11(H11), C15(H15), C18(H18), C19(H19),
 C23(H23), C24(H24), C27(H27), C30(H30), C31(H31), C37(H37), C39(H39), C40(H40),
  C43(H43), C44(H44), C48(H48), C51(H51), C54(H54), C56(H56), C57(H57),
 C60(H60), C63(H63), C64(H64)
5.b Fitted hexagon refined as free rotating group:
 C26(C27,C28,C30,C31,C32)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C62(H62A,H62B,H62C), C66(H66A,H66B,
 H66C), C66A(H66D,H66E,H66F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
S1 S 0.97123(9) 0.89688(4) 0.23415(3) 0.0618(3) Uani 1 1 d . . . . .
S2 S 0.77422(13) 0.95558(4) 0.11520(4) 0.0819(3) Uani 1 1 d . U . . .
F1 F 0.6593(12) 0.5583(3) -0.0316(3) 0.136(3) Uani 0.578(11) 1 d D U P A 1
F2 F 0.6103(9) 0.6477(5) -0.0346(4) 0.134(4) Uani 0.578(11) 1 d D U P A 1
F3 F 0.7980(6) 0.6133(4) -0.06153(17) 0.109(3) Uani 0.578(11) 1 d D U P A 1
F4 F 0.9430(13) 0.4894(5) 0.1208(4) 0.101(3) Uani 0.640(14) 1 d D U P B 1
F5 F 1.1051(9) 0.5111(3) 0.0766(3) 0.117(3) Uani 0.640(14) 1 d D U P B 1
F6 F 1.1062(9) 0.5498(2) 0.1437(3) 0.108(3) Uani 0.640(14) 1 d D U P B 1
N1 N 0.8139(3) 0.80186(11) 0.17599(8) 0.0396(6) Uani 1 1 d . . . . .
N2 N 0.9325(3) 0.85009(9) 0.09635(8) 0.0418(5) Uani 1 1 d . . . . .
C1 C 0.4604(4) 0.8479(2) 0.34838(14) 0.0874(13) Uani 1 1 d . . . . .
C2 C 0.5863(4) 0.86017(16) 0.31988(11) 0.0609(9) Uani 1 1 d . . . . .
C3 C 0.6751(4) 0.90728(16) 0.33004(12) 0.0627(9) Uani 1 1 d . . . . .
C4 C 0.7881(4) 0.91812(15) 0.30353(11) 0.0585(9) Uani 1 1 d . . . . .
C5 C 0.8202(3) 0.88139(13) 0.26574(10) 0.0472(7) Uani 1 1 d . . . . .
C6 C 1.1042(4) 0.9040(2) 0.28086(15) 0.0802(12) Uani 1 1 d . . . . .
C7 C 0.7307(3) 0.83378(13) 0.25464(10) 0.0440(7) Uani 1 1 d . . . . .
C8 C 0.6155(3) 0.82472(15) 0.28219(11) 0.0545(8) Uani 1 1 d . . . . .
C9 C 0.7504(3) 0.79116(12) 0.21646(10) 0.0417(6) Uani 1 1 d . . . . .
C10 C 0.7051(4) 0.73236(14) 0.21567(11) 0.0548(8) Uani 1 1 d . . . . .
C11 C 0.7446(3) 0.70736(13) 0.17432(11) 0.0488(7) Uani 1 1 d . . . . .
C12 C 0.8133(3) 0.75093(11) 0.14923(9) 0.0371(6) Uani 1 1 d . . . . .
C13 C 0.8744(3) 0.74590(11) 0.10539(9) 0.0371(6) Uani 1 1 d . . . . .
C14 C 0.8722(3) 0.68594(11) 0.08376(10) 0.0394(6) Uani 1 1 d . . . . .
C15 C 0.9431(3) 0.63924(12) 0.10607(10) 0.0440(7) Uani 1 1 d . . . . .
C16 C 0.9377(3) 0.58351(12) 0.08577(12) 0.0498(7) Uani 1 1 d . . . . .
C17 C 1.0164(5) 0.53430(15) 0.10910(16) 0.0738(10) Uani 1 1 d D U . . .
C18 C 0.7970(3) 0.67587(13) 0.04109(10) 0.0468(7) Uani 1 1 d . . . . .
C19 C 0.8615(3) 0.57373(13) 0.04364(12) 0.0561(8) Uani 1 1 d . . . . .
C20 C 0.7915(3) 0.61997(14) 0.02128(11) 0.0530(8) Uani 1 1 d . . . . .
C21 C 0.7104(5) 0.6105(2) -0.02464(15) 0.0846(12) Uani 1 1 d D U . . .
C22 C 0.9350(3) 0.79192(12) 0.08109(10) 0.0408(6) Uani 1 1 d . . . . .
C23 C 1.0102(3) 0.78880(13) 0.03894(11) 0.0515(8) Uani 1 1 d . . . . .
C24 C 1.0508(4) 0.84468(14) 0.02930(11) 0.0566(8) Uani 1 1 d . . . . .
C25 C 0.9999(3) 0.88200(13) 0.06531(10) 0.0452(7) Uani 1 1 d . U . . .
C26 C 1.0172(2) 0.94693(7) 0.06767(8) 0.0534(8) Uani 1 1 d G U . . .
C27 C 1.1337(2) 0.97001(10) 0.04706(8) 0.0758(11) Uani 1 1 d G U . . .
C28 C 1.1573(3) 1.03042(11) 0.04765(8) 0.0840(12) Uani 1 1 d G U . . .
C30 C 1.0643(3) 1.06775(7) 0.06885(9) 0.0886(13) Uani 1 1 d G U . . .
C31 C 0.9478(3) 1.04467(9) 0.08946(9) 0.0810(12) Uani 1 1 d G U . . .
C32 C 0.9242(2) 0.98426(10) 0.08887(8) 0.0644(9) Uani 1 1 d G U . . .
C29 C 1.2917(6) 1.0532(2) 0.02389(17) 0.123(2) Uani 1 1 d . U . . .
C33 C 0.6729(7) 1.0210(2) 0.1250(3) 0.154(3) Uani 1 1 d . U . . .
S3 S 0.47141(9) 0.65839(4) 0.31103(3) 0.0596(2) Uani 1 1 d . . . . .
S4 S 0.816(3) 0.5942(4) 0.2541(6) 0.099(3) Uani 0.41(4) 1 d D U P C 1
F7 F 0.5550(9) 0.8336(3) 0.05574(17) 0.121(3) Uani 0.690(7) 1 d D U P D 1
F8 F 0.5870(5) 0.79731(17) -0.0108(2) 0.1049(19) Uani 0.690(7) 1 d D U P D 1
F9 F 0.3988(6) 0.8400(3) -0.0024(3) 0.108(2) Uani 0.690(7) 1 d D U P D 1
F10 F 0.1236(9) 0.5915(5) -0.0132(3) 0.098(4) Uani 0.421(9) 1 d D U P E 1
F11 F 0.1975(15) 0.6473(6) -0.0663(3) 0.119(4) Uani 0.421(9) 1 d D U P E 1
F12 F 0.3110(8) 0.5773(4) -0.0401(4) 0.115(3) Uani 0.421(9) 1 d D U P E 1
N3 N 0.3188(3) 0.67595(11) 0.22393(8) 0.0447(6) Uani 1 1 d . . . . .
N4 N 0.4886(3) 0.58546(11) 0.20204(9) 0.0460(6) Uani 1 1 d . . . . .
C34 C 0.5757(5) 0.6504(2) 0.36585(14) 0.0988(15) Uani 1 1 d . . . . .
H34A H 0.6675 0.6364 0.3595 0.148 Uiso 1 1 calc R U . . .
H34B H 0.5314 0.6227 0.3858 0.148 Uiso 1 1 calc R U . . .
H34C H 0.5836 0.6879 0.3815 0.148 Uiso 1 1 calc R U . . .
C35 C 0.3108(3) 0.68876(13) 0.32825(10) 0.0471(7) Uani 1 1 d . . . . .
C36 C 0.2144(3) 0.71379(12) 0.29418(10) 0.0456(7) Uani 1 1 d . . . . .
C37 C 0.0895(4) 0.73804(15) 0.30935(12) 0.0575(8) Uani 1 1 d . . . . .
H37 H 0.0265 0.7548 0.2869 0.069 Uiso 1 1 calc R U . . .
C38 C 0.0558(4) 0.73823(16) 0.35605(13) 0.0649(9) Uani 1 1 d . . . . .
C39 C 0.1523(4) 0.71318(17) 0.38864(13) 0.0679(10) Uani 1 1 d . . . . .
H39 H 0.1327 0.7125 0.4204 0.082 Uiso 1 1 calc R U . . .
C40 C 0.2765(4) 0.68920(15) 0.37534(11) 0.0591(9) Uani 1 1 d . . . . .
H40 H 0.3388 0.6729 0.3983 0.071 Uiso 1 1 calc R U . . .
C41 C -0.0818(5) 0.7647(2) 0.37046(17) 0.1032(16) Uani 1 1 d . . . . .
H41A H -0.0814 0.8064 0.3650 0.155 Uiso 1 1 calc R U . . .
H41B H -0.0922 0.7573 0.4034 0.155 Uiso 1 1 calc R U . . .
H41C H -0.1587 0.7471 0.3521 0.155 Uiso 1 1 calc R U . . .
C42 C 0.2368(3) 0.71462(13) 0.24338(10) 0.0450(7) Uani 1 1 d . . . . .
C43 C 0.1744(3) 0.75491(14) 0.20859(11) 0.0551(8) Uani 1 1 d . . . . .
H43 H 0.1126 0.7855 0.2140 0.066 Uiso 1 1 calc R U . . .
C44 C 0.2236(3) 0.73937(14) 0.16680(11) 0.0529(8) Uani 1 1 d . . . . .
H44 H 0.2028 0.7575 0.1378 0.063 Uiso 1 1 calc R U . . .
C45 C 0.3145(3) 0.68927(13) 0.17559(9) 0.0421(6) Uani 1 1 d . . . . .
C46 C 0.3841(3) 0.65625(12) 0.14392(9) 0.0413(6) Uani 1 1 d . . . . .
C47 C 0.3765(3) 0.67548(13) 0.09330(10) 0.0428(7) Uani 1 1 d . . . . .
C48 C 0.4340(3) 0.72938(13) 0.08117(10) 0.0480(7) Uani 1 1 d . . . . .
H48 H 0.4791 0.7528 0.1044 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4241(3) 0.74825(13) 0.03434(10) 0.0482(7) Uani 1 1 d . . . . .
C50 C 0.4880(4) 0.80602(16) 0.02142(13) 0.0658(9) Uani 1 1 d D U . . .
C51 C 0.3566(3) 0.71410(14) -0.00055(11) 0.0521(8) Uani 1 1 d . . . . .
H51 H 0.3494 0.7270 -0.0318 0.063 Uiso 1 1 calc R U . . .
C52 C 0.3002(3) 0.66066(14) 0.01167(10) 0.0483(7) Uani 1 1 d . . . . .
C53 C 0.2255(4) 0.62376(18) -0.02549(12) 0.0695(10) Uani 1 1 d D U . . .
C54 C 0.3109(3) 0.64112(14) 0.05800(10) 0.0471(7) Uani 1 1 d . . . . .
H54 H 0.2739 0.6047 0.0655 0.057 Uiso 1 1 calc R U . . .
C55 C 0.4658(3) 0.60496(13) 0.15580(10) 0.0434(7) Uani 1 1 d . . . . .
C56 C 0.5434(3) 0.56825(15) 0.12842(11) 0.0556(8) Uani 1 1 d . . . . .
H56 H 0.5487 0.5706 0.0958 0.067 Uiso 1 1 calc R U . . .
C57 C 0.6116(4) 0.52744(17) 0.15791(12) 0.0677(10) Uani 1 1 d . . . . .
H57 H 0.6704 0.4975 0.1485 0.081 Uiso 1 1 calc R U . . .
C58 C 0.5772(3) 0.53891(14) 0.20391(11) 0.0536(8) Uani 1 1 d . . . . .
C59 C 0.6270(3) 0.51103(14) 0.24934(11) 0.0526(8) Uani 1 1 d . . . . .
C60 C 0.5529(3) 0.46552(18) 0.26864(11) 0.0627(9) Uani 1 1 d . . . . .
H60 H 0.4678 0.4540 0.2537 0.075 Uiso 1 1 calc R U . . .
C61 C 0.6018(4) 0.43623(18) 0.30986(12) 0.0653(10) Uani 1 1 d . . . . .
C62 C 0.5247(5) 0.3846(3) 0.32957(15) 0.1093(18) Uani 1 1 d . . . . .
H62A H 0.4254 0.3917 0.3261 0.164 Uiso 1 1 calc R U . . .
H62B H 0.5529 0.3798 0.3625 0.164 Uiso 1 1 calc R U . . .
H62C H 0.5468 0.3495 0.3127 0.164 Uiso 1 1 calc R U . . .
C63 C 0.7260(4) 0.45497(17) 0.33154(12) 0.0658(10) Uani 1 1 d . . . . .
H63 H 0.7609 0.4361 0.3589 0.079 Uiso 1 1 calc R U . . .
C64 C 0.7997(4) 0.50049(17) 0.31405(14) 0.0769(12) Uani 1 1 d . . . . .
H64 H 0.8818 0.5131 0.3304 0.092 Uiso 1 1 calc R U . . .
C65 C 0.7544(4) 0.52865(14) 0.27212(13) 0.0677(10) Uani 1 1 d D U . . .
C66 C 0.991(3) 0.5920(16) 0.2767(13) 0.131(9) Uani 0.41(4) 1 d D U P C 1
H66A H 1.0464 0.6180 0.2587 0.197 Uiso 0.41(4) 1 calc R U P C 1
H66B H 1.0261 0.5526 0.2746 0.197 Uiso 0.41(4) 1 calc R U P C 1
H66C H 0.9959 0.6043 0.3092 0.197 Uiso 0.41(4) 1 calc R U P C 1
F8A F 0.4532(17) 0.8270(6) -0.0187(3) 0.106(5) Uani 0.310(7) 1 d D U P D 2
F9A F 0.4246(13) 0.8506(3) 0.0480(4) 0.096(3) Uani 0.310(7) 1 d D U P D 2
F7A F 0.6117(9) 0.8135(5) 0.0358(6) 0.099(4) Uani 0.310(7) 1 d D U P D 2
F12A F 0.2141(13) 0.5707(3) -0.0138(3) 0.138(4) Uani 0.579(9) 1 d D U P E 2
F11A F 0.2696(8) 0.6309(5) -0.0665(2) 0.104(3) Uani 0.579(9) 1 d D U P E 2
F10A F 0.0883(5) 0.6447(4) -0.0308(2) 0.116(3) Uani 0.579(9) 1 d D U P E 2
F2A F 0.6864(17) 0.6597(5) -0.0487(4) 0.129(4) Uani 0.422(11) 1 d D U P A 2
F3A F 0.7579(14) 0.5695(7) -0.0489(4) 0.146(5) Uani 0.422(11) 1 d D U P A 2
F1A F 0.5801(9) 0.5897(6) -0.0142(4) 0.135(4) Uani 0.422(11) 1 d D U P A 2
F4A F 0.946(3) 0.4841(8) 0.1030(8) 0.110(5) Uani 0.360(14) 1 d D U P B 2
F6A F 1.009(2) 0.5381(5) 0.1583(3) 0.108(5) Uani 0.360(14) 1 d D U P B 2
F5A F 1.1448(10) 0.5255(6) 0.1033(6) 0.104(4) Uani 0.360(14) 1 d D U P B 2
S4A S 0.8685(18) 0.5802(7) 0.2421(5) 0.111(3) Uani 0.59(4) 1 d D U P C 2
C66A C 1.0347(18) 0.5741(8) 0.2725(7) 0.094(4) Uani 0.59(4) 1 d D U P C 2
H66D H 1.0979 0.6021 0.2600 0.141 Uiso 0.59(4) 1 calc R U P C 2
H66E H 1.0705 0.5350 0.2687 0.141 Uiso 0.59(4) 1 calc R U P C 2
H66F H 1.0260 0.5819 0.3055 0.141 Uiso 0.59(4) 1 calc R U P C 2
H4 H 0.450(3) 0.6030(14) 0.2254(12) 0.056(10) Uiso 1 1 d . . . . .
H1 H 0.846(4) 0.8311(17) 0.1670(13) 0.071(12) Uiso 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
S1 C5 1.778(3) . ?
S1 C6 1.783(4) . ?
S2 C32 1.777(2) . ?
S2 C33 1.804(5) . ?
F1 C21 1.291(7) . ?
F2 C21 1.294(7) . ?
F3 C21 1.379(6) . ?
F4 C17 1.293(7) . ?
F5 C17 1.392(6) . ?
F6 C17 1.311(6) . ?
N1 C9 1.351(4) . ?
N1 C12 1.383(3) . ?
N1 H1 0.78(4) . ?
N2 C22 1.391(3) . ?
N2 C25 1.335(4) . ?
C1 C2 1.514(5) . ?
C2 C3 1.384(5) . ?
C2 C8 1.379(4) . ?
C3 C4 1.374(5) . ?
C4 C5 1.405(4) . ?
C5 C7 1.401(4) . ?
C7 C8 1.402(4) . ?
C7 C9 1.472(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.375(4) . ?
C11 C12 1.404(4) . ?
C12 C13 1.409(4) . ?
C13 C14 1.493(4) . ?
C13 C22 1.396(4) . ?
C14 C15 1.389(4) . ?
C14 C18 1.387(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.480(5) . ?
C16 C19 1.377(5) . ?
C17 F4A 1.331(11) . ?
C17 F6A 1.403(8) . ?
C17 F5A 1.262(9) . ?
C18 C20 1.387(4) . ?
C19 C20 1.378(5) . ?
C20 C21 1.488(5) . ?
C21 F2A 1.322(9) . ?
C21 F3A 1.257(8) . ?
C21 F1A 1.378(9) . ?
C22 C23 1.432(4) . ?
C23 C24 1.359(4) . ?
C24 C25 1.434(4) . ?
C25 C26 1.484(3) . ?
C26 C27 1.3900 . ?
C26 C32 1.3900 . ?
C27 C28 1.3900 . ?
C28 C30 1.3900 . ?
C28 C29 1.572(5) . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
S3 C34 1.801(4) . ?
S3 C35 1.776(3) . ?
S4 C65 1.692(9) . ?
S4 C66 1.748(14) . ?
F7 C50 1.293(5) . ?
F8 C50 1.368(5) . ?
F9 C50 1.305(6) . ?
F10 C53 1.282(7) . ?
F11 C53 1.286(8) . ?
F12 C53 1.412(8) . ?
N3 C42 1.319(4) . ?
N3 C45 1.401(3) . ?
N4 C55 1.387(4) . ?
N4 C58 1.353(4) . ?
N4 H4 0.87(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.411(4) . ?
C35 C40 1.393(4) . ?
C36 C37 1.404(4) . ?
C36 C42 1.468(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C38 C39 1.386(5) . ?
C38 C41 1.523(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.377(5) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.446(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.347(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.443(4) . ?
C45 C46 1.371(4) . ?
C46 C47 1.496(4) . ?
C46 C55 1.431(4) . ?
C47 C48 1.393(4) . ?
C47 C54 1.387(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(4) . ?
C49 C50 1.501(4) . ?
C49 C51 1.384(4) . ?
C50 F8A 1.259(9) . ?
C50 F9A 1.418(8) . ?
C50 F7A 1.237(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(4) . ?
C52 C53 1.492(5) . ?
C52 C54 1.383(4) . ?
C53 F12A 1.256(6) . ?
C53 F11A 1.269(6) . ?
C53 F10A 1.392(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.388(5) . ?
C58 C59 1.486(4) . ?
C59 C60 1.384(5) . ?
C59 C65 1.399(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.399(5) . ?
C61 C62 1.509(5) . ?
C61 C63 1.369(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C64 1.360(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.394(5) . ?
C65 S4A 1.841(9) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
S4A C66A 1.763(9) . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C6 101.90(17) . . ?
C32 S2 C33 102.5(2) . . ?
C9 N1 C12 109.1(2) . . ?
C9 N1 H1 130(3) . . ?
C12 N1 H1 121(3) . . ?
C25 N2 C22 107.0(2) . . ?
C3 C2 C1 121.8(3) . . ?
C8 C2 C1 120.7(3) . . ?
C8 C2 C3 117.5(3) . . ?
C4 C3 C2 121.1(3) . . ?
C3 C4 C5 121.6(3) . . ?
C4 C5 S1 119.1(2) . . ?
C7 C5 S1 122.8(2) . . ?
C7 C5 C4 118.1(3) . . ?
C5 C7 C8 118.4(3) . . ?
C5 C7 C9 124.7(3) . . ?
C8 C7 C9 116.9(3) . . ?
C2 C8 C7 123.2(3) . . ?
N1 C9 C7 126.1(3) . . ?
N1 C9 C10 108.1(2) . . ?
C10 C9 C7 125.7(3) . . ?
C11 C10 C9 107.8(3) . . ?
C10 C11 C12 107.5(3) . . ?
N1 C12 C11 107.4(2) . . ?
N1 C12 C13 124.3(2) . . ?
C11 C12 C13 128.4(2) . . ?
C12 C13 C14 116.1(2) . . ?
C22 C13 C12 125.5(2) . . ?
C22 C13 C14 118.4(2) . . ?
C15 C14 C13 121.0(2) . . ?
C18 C14 C13 120.1(2) . . ?
C18 C14 C15 118.9(3) . . ?
C14 C15 C16 120.1(3) . . ?
C15 C16 C17 119.8(3) . . ?
C19 C16 C15 120.7(3) . . ?
C19 C16 C17 119.5(3) . . ?
F4 C17 F5 103.4(7) . . ?
F4 C17 F6 111.2(7) . . ?
F4 C17 C16 116.2(7) . . ?
F5 C17 C16 107.7(4) . . ?
F6 C17 F5 101.6(5) . . ?
F6 C17 C16 115.0(3) . . ?
F4A C17 C16 110.4(13) . . ?
F4A C17 F6A 97.3(10) . . ?
F6A C17 C16 110.1(4) . . ?
F5A C17 C16 122.2(6) . . ?
F5A C17 F4A 109.6(14) . . ?
F5A C17 F6A 104.2(8) . . ?
C14 C18 C20 120.5(3) . . ?
C16 C19 C20 119.4(3) . . ?
C18 C20 C21 119.4(3) . . ?
C19 C20 C18 120.4(3) . . ?
C19 C20 C21 120.2(3) . . ?
F1 C21 F2 107.4(7) . . ?
F1 C21 F3 99.7(6) . . ?
F1 C21 C20 115.9(5) . . ?
F2 C21 F3 106.2(7) . . ?
F2 C21 C20 115.7(5) . . ?
F3 C21 C20 110.5(4) . . ?
F2A C21 C20 113.1(6) . . ?
F2A C21 F1A 105.6(8) . . ?
F3A C21 C20 113.6(6) . . ?
F3A C21 F2A 113.6(10) . . ?
F3A C21 F1A 103.0(9) . . ?
F1A C21 C20 106.9(5) . . ?
N2 C22 C13 122.8(2) . . ?
N2 C22 C23 109.0(2) . . ?
C13 C22 C23 128.2(3) . . ?
C24 C23 C22 106.6(3) . . ?
C23 C24 C25 107.2(3) . . ?
N2 C25 C24 110.2(3) . . ?
N2 C25 C26 124.5(3) . . ?
C24 C25 C26 125.3(3) . . ?
C27 C26 C25 116.42(18) . . ?
C27 C26 C32 120.0 . . ?
C32 C26 C25 123.58(18) . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C29 117.1(3) . . ?
C30 C28 C27 120.0 . . ?
C30 C28 C29 122.9(3) . . ?
C31 C30 C28 120.0 . . ?
C30 C31 C32 120.0 . . ?
C26 C32 S2 120.64(14) . . ?
C31 C32 S2 119.36(14) . . ?
C31 C32 C26 120.0 . . ?
C35 S3 C34 104.03(18) . . ?
C65 S4 C66 101.9(10) . . ?
C42 N3 C45 106.4(2) . . ?
C55 N4 H4 121(2) . . ?
C58 N4 C55 110.4(3) . . ?
C58 N4 H4 128(2) . . ?
S3 C34 H34A 109.5 . . ?
S3 C34 H34B 109.5 . . ?
S3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 S3 120.4(2) . . ?
C40 C35 S3 121.6(3) . . ?
C40 C35 C36 118.1(3) . . ?
C35 C36 C42 123.2(3) . . ?
C37 C36 C35 118.6(3) . . ?
C37 C36 C42 118.2(3) . . ?
C36 C37 H37 118.4 . . ?
C38 C37 C36 123.1(3) . . ?
C38 C37 H37 118.4 . . ?
C37 C38 C39 116.9(3) . . ?
C37 C38 C41 120.9(4) . . ?
C39 C38 C41 122.2(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.9(3) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.4(3) . . ?
C39 C40 H40 119.3 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C36 121.8(3) . . ?
N3 C42 C43 111.5(3) . . ?
C43 C42 C36 126.7(3) . . ?
C42 C43 H43 126.8 . . ?
C44 C43 C42 106.4(3) . . ?
C44 C43 H43 126.8 . . ?
C43 C44 H44 126.5 . . ?
C43 C44 C45 107.0(3) . . ?
C45 C44 H44 126.5 . . ?
N3 C45 C44 108.7(2) . . ?
C46 C45 N3 122.4(2) . . ?
C46 C45 C44 128.9(3) . . ?
C45 C46 C47 118.1(2) . . ?
C45 C46 C55 124.8(3) . . ?
C55 C46 C47 117.2(2) . . ?
C48 C47 C46 119.7(3) . . ?
C54 C47 C46 121.3(3) . . ?
C54 C47 C48 118.9(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 119.8(3) . . ?
C51 C49 C48 120.7(3) . . ?
C51 C49 C50 119.6(3) . . ?
F7 C50 F8 104.0(5) . . ?
F7 C50 F9 112.3(6) . . ?
F7 C50 C49 115.5(4) . . ?
F8 C50 C49 110.1(3) . . ?
F9 C50 F8 101.3(4) . . ?
F9 C50 C49 112.4(4) . . ?
F8A C50 C49 117.5(7) . . ?
F8A C50 F9A 96.4(8) . . ?
F9A C50 C49 107.5(4) . . ?
F7A C50 C49 115.7(6) . . ?
F7A C50 F8A 116.0(10) . . ?
F7A C50 F9A 99.0(8) . . ?
C49 C51 H51 120.5 . . ?
C52 C51 C49 119.0(3) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 C54 120.8(3) . . ?
C54 C52 C53 119.6(3) . . ?
F10 C53 F11 111.2(8) . . ?
F10 C53 F12 96.6(6) . . ?
F10 C53 C52 117.9(5) . . ?
F11 C53 F12 98.0(7) . . ?
F11 C53 C52 117.7(7) . . ?
F12 C53 C52 111.5(4) . . ?
F12A C53 C52 113.5(4) . . ?
F12A C53 F11A 113.7(7) . . ?
F12A C53 F10A 105.1(6) . . ?
F11A C53 C52 113.8(5) . . ?
F11A C53 F10A 102.7(5) . . ?
F10A C53 C52 106.9(4) . . ?
C47 C54 H54 119.7 . . ?
C52 C54 C47 120.5(3) . . ?
C52 C54 H54 119.7 . . ?
N4 C55 C46 122.3(3) . . ?
C56 C55 N4 106.2(3) . . ?
C56 C55 C46 131.4(3) . . ?
C55 C56 H56 125.9 . . ?
C57 C56 C55 108.3(3) . . ?
C57 C56 H56 125.9 . . ?
C56 C57 H57 125.9 . . ?
C56 C57 C58 108.2(3) . . ?
C58 C57 H57 125.9 . . ?
N4 C58 C57 107.0(3) . . ?
N4 C58 C59 122.2(3) . . ?
C57 C58 C59 130.7(3) . . ?
C60 C59 C58 121.1(3) . . ?
C60 C59 C65 118.8(3) . . ?
C65 C59 C58 120.0(3) . . ?
C59 C60 H60 118.9 . . ?
C59 C60 C61 122.2(3) . . ?
C61 C60 H60 118.9 . . ?
C60 C61 C62 122.2(3) . . ?
C63 C61 C60 117.5(3) . . ?
C63 C61 C62 120.2(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63 119.2 . . ?
C64 C63 C61 121.7(3) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(3) . . ?
C65 C64 H64 119.4 . . ?
C59 C65 S4 115.0(5) . . ?
C59 C65 S4A 119.4(3) . . ?
C64 C65 S4 124.4(4) . . ?
C64 C65 C59 118.5(3) . . ?
C64 C65 S4A 121.6(4) . . ?
S4 C66 H66A 109.5 . . ?
S4 C66 H66B 109.5 . . ?
S4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C66A S4A C65 105.3(6) . . ?
S4A C66A H66D 109.5 . . ?
S4A C66A H66E 109.5 . . ?
S4A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 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
S1 C5 C7 C8 178.9(2) . . . . ?
S1 C5 C7 C9 0.4(4) . . . . ?
N1 C9 C10 C11 1.1(4) . . . . ?
N1 C12 C13 C14 175.5(2) . . . . ?
N1 C12 C13 C22 -4.8(4) . . . . ?
N2 C22 C23 C24 -0.3(4) . . . . ?
N2 C25 C26 C27 153.4(2) . . . . ?
N2 C25 C26 C32 -26.8(4) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
C1 C2 C8 C7 -179.8(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C2 C8 C7 0.9(5) . . . . ?
C3 C4 C5 S1 -178.1(3) . . . . ?
C3 C4 C5 C7 1.9(5) . . . . ?
C4 C5 C7 C8 -1.0(4) . . . . ?
C4 C5 C7 C9 -179.5(3) . . . . ?
C5 C7 C8 C2 -0.4(5) . . . . ?
C5 C7 C9 N1 -28.8(5) . . . . ?
C5 C7 C9 C10 151.8(3) . . . . ?
C6 S1 C5 C4 50.7(3) . . . . ?
C6 S1 C5 C7 -129.3(3) . . . . ?
C7 C9 C10 C11 -179.5(3) . . . . ?
C8 C2 C3 C4 -0.1(5) . . . . ?
C8 C7 C9 N1 152.6(3) . . . . ?
C8 C7 C9 C10 -26.7(5) . . . . ?
C9 N1 C12 C11 0.8(3) . . . . ?
C9 N1 C12 C13 -178.2(3) . . . . ?
C9 C7 C8 C2 178.2(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 N1 -0.1(3) . . . . ?
C10 C11 C12 C13 178.8(3) . . . . ?
C11 C12 C13 C14 -3.2(4) . . . . ?
C11 C12 C13 C22 176.5(3) . . . . ?
C12 N1 C9 C7 179.4(3) . . . . ?
C12 N1 C9 C10 -1.1(3) . . . . ?
C12 C13 C14 C15 -63.0(4) . . . . ?
C12 C13 C14 C18 116.0(3) . . . . ?
C12 C13 C22 N2 -4.9(4) . . . . ?
C12 C13 C22 C23 173.6(3) . . . . ?
C13 C14 C15 C16 178.8(3) . . . . ?
C13 C14 C18 C20 -178.4(3) . . . . ?
C13 C22 C23 C24 -179.0(3) . . . . ?
C14 C13 C22 N2 174.8(2) . . . . ?
C14 C13 C22 C23 -6.7(4) . . . . ?
C14 C15 C16 C17 178.4(3) . . . . ?
C14 C15 C16 C19 -0.5(5) . . . . ?
C14 C18 C20 C19 -0.4(5) . . . . ?
C14 C18 C20 C21 -179.7(3) . . . . ?
C15 C14 C18 C20 0.6(4) . . . . ?
C15 C16 C17 F4 121.0(7) . . . . ?
C15 C16 C17 F5 -123.7(6) . . . . ?
C15 C16 C17 F6 -11.4(8) . . . . ?
C15 C16 C17 F4A 145.0(11) . . . . ?
C15 C16 C17 F6A 38.7(10) . . . . ?
C15 C16 C17 F5A -83.9(11) . . . . ?
C15 C16 C19 C20 0.7(5) . . . . ?
C16 C19 C20 C18 -0.3(5) . . . . ?
C16 C19 C20 C21 179.0(3) . . . . ?
C17 C16 C19 C20 -178.2(3) . . . . ?
C18 C14 C15 C16 -0.2(4) . . . . ?
C18 C20 C21 F1 -151.8(7) . . . . ?
C18 C20 C21 F2 -24.7(9) . . . . ?
C18 C20 C21 F3 95.9(6) . . . . ?
C18 C20 C21 F2A 19.1(10) . . . . ?
C18 C20 C21 F3A 150.6(11) . . . . ?
C18 C20 C21 F1A -96.6(8) . . . . ?
C19 C16 C17 F4 -60.1(8) . . . . ?
C19 C16 C17 F5 55.2(7) . . . . ?
C19 C16 C17 F6 167.6(6) . . . . ?
C19 C16 C17 F4A -36.1(12) . . . . ?
C19 C16 C17 F6A -142.4(10) . . . . ?
C19 C16 C17 F5A 95.0(12) . . . . ?
C19 C20 C21 F1 28.9(9) . . . . ?
C19 C20 C21 F2 155.9(8) . . . . ?
C19 C20 C21 F3 -83.5(6) . . . . ?
C19 C20 C21 F2A -160.2(9) . . . . ?
C19 C20 C21 F3A -28.8(12) . . . . ?
C19 C20 C21 F1A 84.1(8) . . . . ?
C22 N2 C25 C24 -1.2(3) . . . . ?
C22 N2 C25 C26 178.0(2) . . . . ?
C22 C13 C14 C15 117.3(3) . . . . ?
C22 C13 C14 C18 -63.7(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 N2 1.0(4) . . . . ?
C23 C24 C25 C26 -178.2(3) . . . . ?
C24 C25 C26 C27 -27.6(4) . . . . ?
C24 C25 C26 C32 152.2(3) . . . . ?
C25 N2 C22 C13 179.7(3) . . . . ?
C25 N2 C22 C23 0.9(3) . . . . ?
C25 C26 C27 C28 179.8(2) . . . . ?
C25 C26 C32 S2 -0.1(2) . . . . ?
C25 C26 C32 C31 -179.8(2) . . . . ?
C26 C27 C28 C30 0.0 . . . . ?
C26 C27 C28 C29 179.7(3) . . . . ?
C27 C26 C32 S2 179.76(17) . . . . ?
C27 C26 C32 C31 0.0 . . . . ?
C27 C28 C30 C31 0.0 . . . . ?
C28 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 S2 -179.76(17) . . . . ?
C30 C31 C32 C26 0.0 . . . . ?
C32 C26 C27 C28 0.0 . . . . ?
C29 C28 C30 C31 -179.7(3) . . . . ?
C33 S2 C32 C26 -167.9(3) . . . . ?
C33 S2 C32 C31 11.8(3) . . . . ?
S3 C35 C36 C37 -179.1(2) . . . . ?
S3 C35 C36 C42 2.2(4) . . . . ?
S3 C35 C40 C39 179.5(3) . . . . ?
N3 C42 C43 C44 -0.6(4) . . . . ?
N3 C45 C46 C47 -178.0(3) . . . . ?
N3 C45 C46 C55 1.0(5) . . . . ?
N4 C55 C56 C57 -0.1(4) . . . . ?
N4 C58 C59 C60 89.2(4) . . . . ?
N4 C58 C59 C65 -94.0(4) . . . . ?
C34 S3 C35 C36 165.4(3) . . . . ?
C34 S3 C35 C40 -14.1(3) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C35 C36 C42 N3 24.0(4) . . . . ?
C35 C36 C42 C43 -157.0(3) . . . . ?
C36 C35 C40 C39 0.1(5) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C36 C37 C38 C41 -179.5(4) . . . . ?
C36 C42 C43 C44 -179.7(3) . . . . ?
C37 C36 C42 N3 -154.6(3) . . . . ?
C37 C36 C42 C43 24.4(5) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C38 C39 C40 C35 -0.3(6) . . . . ?
C40 C35 C36 C37 0.3(4) . . . . ?
C40 C35 C36 C42 -178.3(3) . . . . ?
C41 C38 C39 C40 179.8(4) . . . . ?
C42 N3 C45 C44 0.2(3) . . . . ?
C42 N3 C45 C46 -177.4(3) . . . . ?
C42 C36 C37 C38 178.2(3) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
C43 C44 C45 N3 -0.6(4) . . . . ?
C43 C44 C45 C46 176.8(3) . . . . ?
C44 C45 C46 C47 4.9(5) . . . . ?
C44 C45 C46 C55 -176.1(3) . . . . ?
C45 N3 C42 C36 179.4(3) . . . . ?
C45 N3 C42 C43 0.2(3) . . . . ?
C45 C46 C47 C48 63.8(4) . . . . ?
C45 C46 C47 C54 -115.1(3) . . . . ?
C45 C46 C55 N4 -3.6(5) . . . . ?
C45 C46 C55 C56 -178.5(3) . . . . ?
C46 C47 C48 C49 -178.3(3) . . . . ?
C46 C47 C54 C52 177.5(3) . . . . ?
C46 C55 C56 C57 175.4(3) . . . . ?
C47 C46 C55 N4 175.3(3) . . . . ?
C47 C46 C55 C56 0.5(5) . . . . ?
C47 C48 C49 C50 -179.2(3) . . . . ?
C47 C48 C49 C51 0.4(5) . . . . ?
C48 C47 C54 C52 -1.4(4) . . . . ?
C48 C49 C50 F7 3.0(7) . . . . ?
C48 C49 C50 F8 120.3(4) . . . . ?
C48 C49 C50 F9 -127.6(5) . . . . ?
C48 C49 C50 F8A -166.0(10) . . . . ?
C48 C49 C50 F9A -58.8(7) . . . . ?
C48 C49 C50 F7A 50.8(10) . . . . ?
C48 C49 C51 C52 -0.6(5) . . . . ?
C49 C51 C52 C53 179.2(3) . . . . ?
C49 C51 C52 C54 -0.2(5) . . . . ?
C50 C49 C51 C52 179.0(3) . . . . ?
C51 C49 C50 F7 -176.6(6) . . . . ?
C51 C49 C50 F8 -59.3(5) . . . . ?
C51 C49 C50 F9 52.9(6) . . . . ?
C51 C49 C50 F8A 14.4(11) . . . . ?
C51 C49 C50 F9A 121.7(7) . . . . ?
C51 C49 C50 F7A -128.8(9) . . . . ?
C51 C52 C53 F10 -148.2(8) . . . . ?
C51 C52 C53 F11 -10.6(9) . . . . ?
C51 C52 C53 F12 101.5(7) . . . . ?
C51 C52 C53 F12A 161.0(7) . . . . ?
C51 C52 C53 F11A 28.9(7) . . . . ?
C51 C52 C53 F10A -83.7(5) . . . . ?
C51 C52 C54 C47 1.2(5) . . . . ?
C53 C52 C54 C47 -178.2(3) . . . . ?
C54 C47 C48 C49 0.6(4) . . . . ?
C54 C52 C53 F10 31.3(9) . . . . ?
C54 C52 C53 F11 168.9(8) . . . . ?
C54 C52 C53 F12 -79.1(7) . . . . ?
C54 C52 C53 F12A -19.6(8) . . . . ?
C54 C52 C53 F11A -151.6(6) . . . . ?
C54 C52 C53 F10A 95.8(5) . . . . ?
C55 N4 C58 C57 -0.7(4) . . . . ?
C55 N4 C58 C59 176.4(3) . . . . ?
C55 C46 C47 C48 -115.2(3) . . . . ?
C55 C46 C47 C54 65.9(4) . . . . ?
C55 C56 C57 C58 -0.3(4) . . . . ?
C56 C57 C58 N4 0.6(4) . . . . ?
C56 C57 C58 C59 -176.1(4) . . . . ?
C57 C58 C59 C60 -94.5(5) . . . . ?
C57 C58 C59 C65 82.3(5) . . . . ?
C58 N4 C55 C46 -175.5(3) . . . . ?
C58 N4 C55 C56 0.5(4) . . . . ?
C58 C59 C60 C61 176.1(3) . . . . ?
C58 C59 C65 S4 17.6(11) . . . . ?
C58 C59 C65 C64 -178.4(3) . . . . ?
C58 C59 C65 S4A -6.9(11) . . . . ?
C59 C60 C61 C62 -176.9(4) . . . . ?
C59 C60 C61 C63 1.3(6) . . . . ?
C59 C65 S4A C66A -162.9(7) . . . . ?
C60 C59 C65 S4 -165.5(11) . . . . ?
C60 C59 C65 C64 -1.5(5) . . . . ?
C60 C59 C65 S4A 169.9(10) . . . . ?
C60 C61 C63 C64 0.2(6) . . . . ?
C61 C63 C64 C65 -2.5(7) . . . . ?
C62 C61 C63 C64 178.5(4) . . . . ?
C63 C64 C65 S4 165.5(12) . . . . ?
C63 C64 C65 C59 3.1(6) . . . . ?
C63 C64 C65 S4A -168.1(10) . . . . ?
C64 C65 S4A C66A 8.3(14) . . . . ?
C65 C59 C60 C61 -0.7(5) . . . . ?
C66 S4 C65 C59 -164.5(12) . . . . ?
C66 S4 C65 C64 32.6(15) . . . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2164682'
loop_
_audit_author_name
_audit_author_address
'Lianke Wang'
;Anhui University
China
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H25 Cl Cu F6 N2 S2'
_chemical_formula_sum            'C33 H25 Cl Cu F6 N2 S2'
_chemical_formula_weight         726.66
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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                   16.2289(19)
_cell_length_b                   16.6073(19)
_cell_length_c                   17.416(2)
_cell_angle_alpha                69.500(2)
_cell_angle_beta                 69.628(2)
_cell_angle_gamma                62.269(2)
_cell_volume                     3793.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.666
_cell_measurement_theta_min      2.400
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1102 before and 0.0432 after correction.
The Ratio of minimum to maximum transmission is 0.8553.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27615
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.454
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8681
_reflns_number_total             13245
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.453
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.085
_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     967
_refine_ls_number_reflns         13245
_refine_ls_number_restraints     726
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1235P)²+6.5838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2-C66 = S2-C32
 1.82 with sigma of 0.02
 F6A-C16A = C16A-F5A
 1.38 with sigma of 0.02
 F5A-C16A = C16A-F4A
 1.38 with sigma of 0.02
 F6A-C16A = C16A-F4A
 1.38 with sigma of 0.02
 F2-C19 = C19-F3
 1.38 with sigma of 0.02
 F3A-C19A = C19A-F2A
 1.38 with sigma of 0.02
 F1-C19 = C19-F3
 1.38 with sigma of 0.02
 F2-C19 = C19-F1
 1.38 with sigma of 0.02
 F2A-C19A = C19A-F1A
 1.38 with sigma of 0.02
 F1A-C19A = C19A-F3A
 1.38 with sigma of 0.02
 F10-C49 = C49-F11
 1.38 with sigma of 0.02
 F10A-C49A = C49A-F11A
 1.38 with sigma of 0.02
 F12-C49 = C49-F11
 1.38 with sigma of 0.02
 F12-C49 = C49-F10
 1.38 with sigma of 0.02
 F10A-C49A = C49A-F12A
 1.38 with sigma of 0.02
 F11A-C49A = C49A-F12A
 1.38 with sigma of 0.02
 F8A-C52 = C52-F7A
 1.38 with sigma of 0.02
 F7-C52 = C52-F8
 1.38 with sigma of 0.02
 F9A-C52 = C52-F8A
 1.38 with sigma of 0.02
 F9-C52 = C52-F8
 1.38 with sigma of 0.02
 F7-C52 = C52-F9
 1.38 with sigma of 0.02
 F7A-C52 = C52-F9A
 1.38 with sigma of 0.02
 F6A-F5A
 2.254 with sigma of 0.04
 F5A-F4A
 2.254 with sigma of 0.04
 F6A-F4A
 2.254 with sigma of 0.04
 F3A-F2A
 2.254 with sigma of 0.04
 F1A-F3A
 2.254 with sigma of 0.04
 F2-F1
 2.254 with sigma of 0.04
 F1-F3
 2.254 with sigma of 0.04
 F2-F3
 2.254 with sigma of 0.04
 F2A-F1A
 2.254 with sigma of 0.04
 F12-F11
 2.254 with sigma of 0.04
 F10-F11
 2.254 with sigma of 0.04
 F10A-F12A
 2.254 with sigma of 0.04
 F12-F10
 2.254 with sigma of 0.04
 F10A-F11A
 2.254 with sigma of 0.04
 F11A-F12A
 2.254 with sigma of 0.04
 F9A-F8A
 2.254 with sigma of 0.04
 F9-F8
 2.254 with sigma of 0.04
 F7-F8
 2.254 with sigma of 0.04
 F7-F9
 2.254 with sigma of 0.04
 F7A-F9A
 2.254 with sigma of 0.04
 F8A-F7A
 2.254 with sigma of 0.04
 S2-C66 \\sim S2-C32
 with sigma of 0.02
 F4-C16 \\sim F6A-C16A \\sim F6-C16 \\sim F5A-C16A \\sim F5-C16 \\sim F4A-C16A
 with sigma of 0.02
 C16-C15 \\sim C16A-C15
 with sigma of 0.02
 C19-C18 \\sim C19A-C18
 with sigma of 0.02
 C49A-C48 \\sim C49-C48
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F4 \\sim F5 \\sim F6 \\sim C16 \\sim C16A \\sim F4A \\sim F5A \\sim F6A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C19 \\sim F1 \\sim F3 \\sim F2 \\sim C19A \\sim F3A \\sim F1A \\sim F2A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F12 \\sim F11 \\sim F10 \\sim C49 \\sim C49A \\sim F11A \\sim F10A \\sim F12A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F7 \\sim F8 \\sim F9 \\sim C52 \\sim F8A \\sim F7A \\sim F9A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C66) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C16, F6, F4, F5, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F6A, C16A, F4A, F5A, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C19, F1, C18, F2, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C18, F2A, C19A, F3A, F1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C48, C49A, F10A, F12A, F11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C48, C49, F10, F11, F12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F8A, F7A, F9A, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F8, F7, F9, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C16A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-
 FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C16)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C19A)=Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(2)
 Sof(C19)=Sof(F1)=Sof(F3)=Sof(F2)=FVAR(2)
 Sof(C49A)=Sof(F11A)=Sof(F10A)=Sof(F12A)=1-FVAR(3)
 Sof(F12)=Sof(F11)=Sof(F10)=Sof(C49)=FVAR(3)
 Sof(F8A)=Sof(F7A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
6.a Riding coordinates:
 C66(H66A,H66B,H66C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C14(H14), C17(H17), C20(H20),
 C22(H22), C23(H23), C26(H26), C29(H29), C30(H30), C35(H35), C36(H36), C39(H39),
  C42(H42), C43(H43), C47(H47), C50(H50), C53(H53), C55(H55), C56(H56),
 C59(H59), C62(H62), C63(H63)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C02H(H02A,H02B,H02C), C28(H28A,H28B,H28C), C33(H33A,H33B,
 H33C), C38(H38A,H38B,H38C), C61(H61A,H61B,H61C), C65(H65A,H65B,H65C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =   0, Ralpha = 0.102
;
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 0.44984(5) 0.41821(5) 0.32863(5) 0.0532(2) Uani 1 1 d . . . . .
Cl1 Cl 0.55281(17) 0.35199(17) 0.41625(16) 0.1034(7) Uani 1 1 d . . . . .
S1 S 0.41874(12) 0.55922(12) 0.35127(12) 0.0691(5) Uani 1 1 d . . . . .
S2 S 0.56417(15) 0.45967(14) 0.18214(13) 0.0825(6) Uani 1 1 d D . . . .
F4 F 0.1366(13) 0.0274(11) 0.5657(9) 0.168(4) Uani 0.617(11) 1 d D U P A 1
F5 F 0.2667(13) 0.0172(11) 0.5864(9) 0.178(5) Uani 0.617(11) 1 d D U P A 1
F6 F 0.1281(11) 0.1367(9) 0.6068(6) 0.162(4) Uani 0.617(11) 1 d D U P A 1
N1 N 0.3162(3) 0.4550(3) 0.3245(3) 0.0517(11) Uani 1 1 d . . . . .
N2 N 0.4917(3) 0.3017(3) 0.2973(3) 0.0492(11) Uani 1 1 d . . . . .
C1 C 0.3610(7) 0.5486(7) 0.4603(6) 0.112(3) Uani 1 1 d . . . . .
H1A H 0.3026 0.5417 0.4694 0.168 Uiso 1 1 calc R U . . .
H1B H 0.3472 0.6036 0.4772 0.168 Uiso 1 1 calc R U . . .
H1C H 0.4023 0.4949 0.4930 0.168 Uiso 1 1 calc R U . . .
C2 C 0.3211(5) 0.6463(4) 0.3054(5) 0.0727(19) Uani 1 1 d . . . . .
C02H C 0.0846(8) 0.8759(6) 0.2052(9) 0.146(5) Uani 1 1 d . . . . .
H02A H 0.0859 0.8711 0.1513 0.220 Uiso 1 1 calc R U . . .
H02B H 0.0874 0.9342 0.1996 0.220 Uiso 1 1 calc R U . . .
H02C H 0.0266 0.8729 0.2440 0.220 Uiso 1 1 calc R U . . .
C3 C 0.3192(7) 0.7361(6) 0.2774(7) 0.109(3) Uani 1 1 d . . . . .
H3 H 0.3691 0.7470 0.2804 0.131 Uiso 1 1 calc R U . . .
C4 C 0.2434(7) 0.8102(6) 0.2448(7) 0.119(4) Uani 1 1 d . . . . .
H4 H 0.2424 0.8703 0.2275 0.142 Uiso 1 1 calc R U . . .
C5 C 0.1703(7) 0.7952(5) 0.2380(6) 0.099(3) Uani 1 1 d . . . . .
C6 C 0.1724(5) 0.7062(5) 0.2651(5) 0.077(2) Uani 1 1 d . . . . .
H6 H 0.1225 0.6959 0.2611 0.093 Uiso 1 1 calc R U . . .
C7 C 0.2476(4) 0.6304(4) 0.2986(4) 0.0599(15) Uani 1 1 d . . . . .
C8 C 0.2412(4) 0.5383(4) 0.3236(4) 0.0541(14) Uani 1 1 d . . . . .
C9 C 0.1539(4) 0.5249(4) 0.3456(4) 0.0610(16) Uani 1 1 d . . . . .
H9 H 0.0924 0.5710 0.3500 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1783(4) 0.4325(4) 0.3588(4) 0.0581(15) Uani 1 1 d . . . . .
H10 H 0.1364 0.4030 0.3741 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2783(4) 0.3886(4) 0.3453(3) 0.0475(13) Uani 1 1 d . . . . .
C12 C 0.3342(4) 0.2938(4) 0.3446(3) 0.0510(13) Uani 1 1 d . . . . .
C13 C 0.2795(4) 0.2328(4) 0.3665(4) 0.0545(14) Uani 1 1 d . . . . .
C14 C 0.2616(5) 0.1812(5) 0.4479(4) 0.0731(19) Uani 1 1 d . . . . .
H14 H 0.2821 0.1849 0.4898 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2138(6) 0.1249(5) 0.4667(5) 0.085(2) Uani 1 1 d D U . . .
C16 C 0.1877(12) 0.0760(11) 0.5573(10) 0.153(5) Uani 0.617(11) 1 d D U P A 1
C17 C 0.1813(6) 0.1190(5) 0.4065(6) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.1486 0.0806 0.4203 0.102 Uiso 1 1 calc R U . . .
C18 C 0.1975(5) 0.1702(5) 0.3264(5) 0.075(2) Uani 1 1 d D U . . .
C20 C 0.2460(5) 0.2274(5) 0.3068(5) 0.0655(17) Uani 1 1 d . . . . .
H20 H 0.2560 0.2628 0.2523 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4325(4) 0.2529(4) 0.3207(4) 0.0524(14) Uani 1 1 d . . . . .
C22 C 0.4902(5) 0.1609(4) 0.3086(4) 0.0661(17) Uani 1 1 d . . . . .
H22 H 0.4694 0.1136 0.3197 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5817(5) 0.1551(4) 0.2778(5) 0.0697(18) Uani 1 1 d . . . . .
H23 H 0.6350 0.1029 0.2635 0.084 Uiso 1 1 calc R U . . .
C24 C 0.5813(4) 0.2430(4) 0.2715(4) 0.0573(15) Uani 1 1 d . . . . .
C25 C 0.6654(4) 0.2672(4) 0.2405(4) 0.0556(14) Uani 1 1 d . . . . .
C26 C 0.7526(5) 0.1961(5) 0.2527(4) 0.0645(16) Uani 1 1 d . . . . .
H26 H 0.7541 0.1364 0.2799 0.077 Uiso 1 1 calc R U . . .
C27 C 0.8383(5) 0.2087(5) 0.2265(4) 0.0673(17) Uani 1 1 d . . . . .
C28 C 0.9298(6) 0.1290(6) 0.2420(6) 0.100(3) Uani 1 1 d . . . . .
H28A H 0.9335 0.1176 0.2989 0.151 Uiso 1 1 calc R U . . .
H28B H 0.9826 0.1440 0.2041 0.151 Uiso 1 1 calc R U . . .
H28C H 0.9323 0.0741 0.2328 0.151 Uiso 1 1 calc R U . . .
C29 C 0.8340(5) 0.2989(5) 0.1870(5) 0.0750(19) Uani 1 1 d . . . . .
H29 H 0.8892 0.3106 0.1700 0.090 Uiso 1 1 calc R U . . .
C30 C 0.7515(6) 0.3688(5) 0.1731(4) 0.080(2) Uani 1 1 d . . . . .
H30 H 0.7513 0.4279 0.1453 0.096 Uiso 1 1 calc R U . . .
C31 C 0.6643(5) 0.3569(4) 0.1987(4) 0.0658(17) Uani 1 1 d . . . . .
Cu2 Cu 0.09064(5) 0.40427(5) 0.75844(4) 0.0529(2) Uani 1 1 d . . . . .
Cl2 Cl 0.06591(14) 0.28848(13) 0.73927(12) 0.0754(5) Uani 1 1 d . . . . .
S3 S 0.08751(12) 0.47218(13) 0.61724(10) 0.0658(4) Uani 1 1 d . . . . .
S4 S -0.07767(13) 0.52336(12) 0.81983(11) 0.0670(4) Uani 1 1 d . . . . .
F7 F 0.5313(9) 0.0031(8) 0.8583(10) 0.124(4) Uani 0.674(19) 1 d D U P B 1
F8 F 0.6327(8) 0.0623(10) 0.8048(8) 0.116(4) Uani 0.674(19) 1 d D U P B 1
F9 F 0.6167(9) -0.0169(7) 0.9363(7) 0.121(4) Uani 0.674(19) 1 d D U P B 1
N3 N 0.0913(3) 0.3464(3) 0.8771(3) 0.0541(12) Uani 1 1 d . . . . .
N4 N 0.1915(3) 0.4454(3) 0.7469(3) 0.0537(12) Uani 1 1 d . . . . .
C33 C -0.0503(7) 0.5515(6) 0.8972(5) 0.093(2) Uani 1 1 d . . . . .
H33A H 0.0044 0.5005 0.9161 0.139 Uiso 1 1 calc R U . . .
H33B H -0.1040 0.5621 0.9442 0.139 Uiso 1 1 calc R U . . .
H33C H -0.0367 0.6068 0.8724 0.139 Uiso 1 1 calc R U . . .
C34 C -0.1239(4) 0.4358(4) 0.8799(4) 0.0597(15) Uani 1 1 d . . . . .
C35 C -0.2143(5) 0.4534(5) 0.8753(5) 0.0719(19) Uani 1 1 d . . . . .
H35 H -0.2493 0.5112 0.8452 0.086 Uiso 1 1 calc R U . . .
C36 C -0.2540(5) 0.3873(6) 0.9144(5) 0.084(2) Uani 1 1 d . . . . .
H36 H -0.3133 0.3999 0.9072 0.101 Uiso 1 1 calc R U . . .
C37 C -0.2065(5) 0.3025(6) 0.9641(5) 0.076(2) Uani 1 1 d . . . . .
C38 C -0.2493(6) 0.2312(7) 1.0076(6) 0.107(3) Uani 1 1 d . . . . .
H38A H -0.2061 0.1773 1.0385 0.161 Uiso 1 1 calc R U . . .
H38B H -0.2606 0.2132 0.9667 0.161 Uiso 1 1 calc R U . . .
H38C H -0.3086 0.2571 1.0457 0.161 Uiso 1 1 calc R U . . .
C39 C -0.1166(5) 0.2860(5) 0.9701(4) 0.0650(16) Uani 1 1 d . . . . .
H39 H -0.0841 0.2302 1.0040 0.078 Uiso 1 1 calc R U . . .
C40 C -0.0732(4) 0.3485(4) 0.9283(4) 0.0566(15) Uani 1 1 d . . . . .
C41 C 0.0256(4) 0.3181(4) 0.9370(4) 0.0518(13) Uani 1 1 d . . . . .
C42 C 0.0654(5) 0.2566(5) 1.0064(4) 0.0642(16) Uani 1 1 d . . . . .
H42 H 0.0334 0.2293 1.0565 0.077 Uiso 1 1 calc R U . . .
C43 C 0.1577(5) 0.2443(4) 0.9877(4) 0.0605(15) Uani 1 1 d . . . . .
H43 H 0.2015 0.2057 1.0215 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1754(4) 0.3021(4) 0.9058(4) 0.0542(14) Uani 1 1 d . . . . .
C45 C 0.2568(4) 0.3192(4) 0.8626(4) 0.0530(14) Uani 1 1 d . . . . .
C46 C 0.3443(4) 0.2640(4) 0.8989(4) 0.0556(14) Uani 1 1 d . . . . .
C47 C 0.3557(5) 0.2924(5) 0.9586(5) 0.074(2) Uani 1 1 d . . . . .
H47 H 0.3090 0.3453 0.9775 0.089 Uiso 1 1 calc R U . . .
C48 C 0.4384(5) 0.2409(6) 0.9905(5) 0.082(2) Uani 1 1 d D U . . .
C50 C 0.5072(5) 0.1636(6) 0.9629(5) 0.075(2) Uani 1 1 d . . . . .
H50 H 0.5623 0.1310 0.9840 0.090 Uiso 1 1 calc R U . . .
C51 C 0.4970(5) 0.1332(5) 0.9050(4) 0.0698(18) Uani 1 1 d . . . . .
C52 C 0.5703(6) 0.0498(6) 0.8765(5) 0.103(2) Uani 1 1 d D U . . .
C53 C 0.4130(5) 0.1847(5) 0.8727(4) 0.0671(17) Uani 1 1 d . . . . .
H53 H 0.4045 0.1646 0.8336 0.080 Uiso 1 1 calc R U . . .
C54 C 0.2646(4) 0.3880(4) 0.7889(4) 0.0543(14) Uani 1 1 d . . . . .
C55 C 0.3420(5) 0.4180(5) 0.7515(4) 0.0670(17) Uani 1 1 d . . . . .
H55 H 0.4003 0.3902 0.7669 0.080 Uiso 1 1 calc R U . . .
C56 C 0.3143(5) 0.4945(5) 0.6893(4) 0.0716(19) Uani 1 1 d . . . . .
H56 H 0.3497 0.5300 0.6546 0.086 Uiso 1 1 calc R U . . .
C57 C 0.2214(5) 0.5105(4) 0.6869(4) 0.0577(15) Uani 1 1 d . . . . .
C58 C 0.1648(5) 0.5866(4) 0.6280(4) 0.0620(16) Uani 1 1 d . . . . .
C59 C 0.1762(6) 0.6709(5) 0.6017(5) 0.083(2) Uani 1 1 d . . . . .
H59 H 0.2160 0.6787 0.6237 0.100 Uiso 1 1 calc R U . . .
C60 C 0.1273(8) 0.7450(6) 0.5415(6) 0.107(3) Uani 1 1 d . . . . .
C61 C 0.1455(12) 0.8357(7) 0.5150(9) 0.177(6) Uani 1 1 d . . . . .
H61A H 0.1882 0.8388 0.4607 0.266 Uiso 1 1 calc R U . . .
H61B H 0.1735 0.8356 0.5554 0.266 Uiso 1 1 calc R U . . .
H61C H 0.0860 0.8889 0.5126 0.266 Uiso 1 1 calc R U . . .
C62 C 0.0744(7) 0.7315(7) 0.5076(6) 0.101(3) Uani 1 1 d . . . . .
H62 H 0.0449 0.7796 0.4663 0.121 Uiso 1 1 calc R U . . .
C63 C 0.0616(6) 0.6502(6) 0.5307(5) 0.085(2) Uani 1 1 d . . . . .
H63 H 0.0232 0.6434 0.5063 0.103 Uiso 1 1 calc R U . . .
C64 C 0.1072(4) 0.5768(5) 0.5917(4) 0.0635(16) Uani 1 1 d . . . . .
C65 C 0.2041(5) 0.3949(5) 0.5684(5) 0.082(2) Uani 1 1 d . . . . .
H65A H 0.2528 0.3923 0.5896 0.123 Uiso 1 1 calc R U . . .
H65B H 0.2158 0.4185 0.5086 0.123 Uiso 1 1 calc R U . . .
H65C H 0.2049 0.3334 0.5815 0.123 Uiso 1 1 calc R U . . .
C16A C 0.2059(17) 0.0597(13) 0.5535(11) 0.157(5) Uani 0.383(11) 1 d D U P A 2
F4A F 0.2464(19) -0.0315(12) 0.5479(12) 0.175(6) Uani 0.383(11) 1 d D U P A 2
F5A F 0.245(2) 0.0684(17) 0.6067(13) 0.154(6) Uani 0.383(11) 1 d D U P A 2
F6A F 0.1125(17) 0.0764(18) 0.5937(15) 0.186(7) Uani 0.383(11) 1 d D U P A 2
C19 C 0.1605(14) 0.1702(14) 0.2596(11) 0.125(4) Uani 0.47(2) 1 d D U P C 1
F1 F 0.0637(14) 0.2189(17) 0.2716(15) 0.146(5) Uani 0.47(2) 1 d D U P C 1
F3 F 0.1796(17) 0.0834(12) 0.2543(13) 0.129(4) Uani 0.47(2) 1 d D U P C 1
F2 F 0.1937(17) 0.2127(17) 0.1792(10) 0.136(4) Uani 0.47(2) 1 d D U P C 1
C19A C 0.1624(13) 0.1651(12) 0.2608(10) 0.122(4) Uani 0.53(2) 1 d D U P C 2
F3A F 0.2300(12) 0.1580(16) 0.1875(10) 0.134(4) Uani 0.53(2) 1 d D U P C 2
F1A F 0.1335(15) 0.0934(12) 0.2878(13) 0.139(4) Uani 0.53(2) 1 d D U P C 2
F2A F 0.0836(12) 0.2424(11) 0.2411(13) 0.130(4) Uani 0.53(2) 1 d D U P C 2
F12 F 0.5141(11) 0.2177(13) 1.0928(10) 0.145(5) Uani 0.601(9) 1 d D U P D 1
F11 F 0.3717(7) 0.3127(10) 1.1072(7) 0.127(4) Uani 0.601(9) 1 d D U P D 1
F10 F 0.4966(10) 0.3411(9) 1.0030(8) 0.160(4) Uani 0.601(9) 1 d D U P D 1
C49 C 0.4512(10) 0.2828(12) 1.0464(9) 0.132(4) Uani 0.601(9) 1 d D U P D 1
C49A C 0.4391(17) 0.2630(14) 1.0677(12) 0.141(5) Uani 0.399(9) 1 d D U P D 2
F11A F 0.3984(16) 0.3591(13) 1.0577(14) 0.148(5) Uani 0.399(9) 1 d D U P D 2
F10A F 0.5312(16) 0.243(2) 1.0670(18) 0.140(5) Uani 0.399(9) 1 d D U P D 2
F12A F 0.4194(13) 0.2004(13) 1.1409(10) 0.152(4) Uani 0.399(9) 1 d D U P D 2
F8A F 0.6001(19) 0.078(2) 0.7907(9) 0.117(7) Uani 0.326(19) 1 d D U P B 2
F7A F 0.543(2) -0.0206(16) 0.8922(19) 0.130(6) Uani 0.326(19) 1 d D U P B 2
F9A F 0.6551(12) 0.0186(17) 0.9002(17) 0.116(6) Uani 0.326(19) 1 d D U P B 2
C32 C 0.5229(14) 0.4302(15) 0.1315(12) 0.094(7) Uani 0.617(11) 1 d D U P A 1
H32A H 0.5246 0.3684 0.1584 0.142 Uiso 0.617(11) 1 calc R U P A 1
H32B H 0.5609 0.4312 0.0751 0.142 Uiso 0.617(11) 1 calc R U P A 1
H32C H 0.4582 0.4732 0.1302 0.142 Uiso 0.617(11) 1 calc R U P A 1
C66 C 0.532(2) 0.441(2) 0.1082(17) 0.081(9) Uani 0.383(11) 1 d D U P A 2
H66A H 0.4707 0.4402 0.1414 0.121 Uiso 0.383(11) 1 d R U P A 2
H66B H 0.5240 0.4836 0.0546 0.121 Uiso 0.383(11) 1 d R U P A 2
H66C H 0.5747 0.3796 0.1001 0.121 Uiso 0.383(11) 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.285(2) . ?
Cu1 S1 2.3027(18) . ?
Cu1 S2 2.662(2) . ?
Cu1 N1 1.982(5) . ?
Cu1 N2 1.940(5) . ?
S1 C1 1.788(9) . ?
S1 C2 1.783(7) . ?
S2 C31 1.743(7) . ?
S2 C32 1.575(11) . ?
S2 C66 1.712(12) . ?
F4 C16 1.348(13) . ?
F5 C16 1.340(13) . ?
F6 C16 1.348(13) . ?
N1 C8 1.352(7) . ?
N1 C11 1.386(7) . ?
N2 C21 1.402(7) . ?
N2 C24 1.342(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.385(10) . ?
C2 C7 1.387(9) . ?
C02H H02A 0.9600 . ?
C02H H02B 0.9600 . ?
C02H H02C 0.9600 . ?
C02H C5 1.530(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(13) . ?
C5 C6 1.372(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(9) . ?
C7 C8 1.479(8) . ?
C8 C9 1.436(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.346(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.404(8) . ?
C11 C12 1.407(8) . ?
C12 C13 1.514(8) . ?
C12 C21 1.381(8) . ?
C13 C14 1.387(9) . ?
C13 C20 1.373(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(10) . ?
C15 C16 1.512(16) . ?
C15 C17 1.375(11) . ?
C15 C16A 1.524(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(11) . ?
C18 C20 1.386(9) . ?
C18 C19 1.483(15) . ?
C18 C19A 1.482(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.418(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.423(9) . ?
C24 C25 1.470(9) . ?
C25 C26 1.385(8) . ?
C25 C31 1.405(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(9) . ?
C27 C28 1.493(10) . ?
C27 C29 1.391(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.335(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.414(10) . ?
Cu2 Cl2 2.2874(18) . ?
Cu2 S3 2.3266(17) . ?
Cu2 S4 2.6336(19) . ?
Cu2 N3 1.952(5) . ?
Cu2 N4 1.975(5) . ?
S3 C64 1.787(7) . ?
S3 C65 1.825(7) . ?
S4 C33 1.812(8) . ?
S4 C34 1.782(7) . ?
F7 C52 1.368(10) . ?
F8 C52 1.327(10) . ?
F9 C52 1.356(9) . ?
N3 C41 1.340(7) . ?
N3 C44 1.391(7) . ?
N4 C54 1.384(7) . ?
N4 C57 1.356(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.382(9) . ?
C34 C40 1.416(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(11) . ?
C37 C38 1.493(11) . ?
C37 C39 1.390(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.376(9) . ?
C40 C41 1.486(8) . ?
C41 C42 1.410(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.346(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.432(8) . ?
C44 C45 1.379(8) . ?
C45 C46 1.505(8) . ?
C45 C54 1.401(8) . ?
C46 C47 1.377(9) . ?
C46 C53 1.373(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.399(9) . ?
C48 C50 1.361(10) . ?
C48 C49 1.492(14) . ?
C48 C49A 1.517(17) . ?
C50 H50 0.9300 . ?
C50 C51 1.360(10) . ?
C51 C52 1.456(11) . ?
C51 C53 1.419(9) . ?
C52 F8A 1.379(13) . ?
C52 F7A 1.342(13) . ?
C52 F9A 1.384(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.426(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.355(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.418(9) . ?
C57 C58 1.470(9) . ?
C58 C59 1.392(9) . ?
C58 C64 1.388(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.418(12) . ?
C60 C61 1.549(14) . ?
C60 C62 1.327(14) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62 0.9300 . ?
C62 C63 1.361(12) . ?
C63 H63 0.9300 . ?
C63 C64 1.401(9) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C16A F4A 1.368(10) . ?
C16A F5A 1.368(10) . ?
C16A F6A 1.368(10) . ?
C19 F1 1.369(13) . ?
C19 F3 1.356(13) . ?
C19 F2 1.374(13) . ?
C19A F3A 1.363(12) . ?
C19A F1A 1.354(12) . ?
C19A F2A 1.368(12) . ?
F12 C49 1.341(12) . ?
F11 C49 1.361(12) . ?
F10 C49 1.347(12) . ?
C49A F11A 1.385(13) . ?
C49A F10A 1.366(14) . ?
C49A F12A 1.381(13) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C66 H66A 0.9603 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9598 . ?

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
Cl1 Cu1 S1 86.48(8) . . ?
Cl1 Cu1 S2 100.53(8) . . ?
S1 Cu1 S2 87.80(7) . . ?
N1 Cu1 Cl1 143.95(16) . . ?
N1 Cu1 S1 93.41(14) . . ?
N1 Cu1 S2 115.49(15) . . ?
N2 Cu1 Cl1 92.64(15) . . ?
N2 Cu1 S1 171.79(15) . . ?
N2 Cu1 S2 84.34(15) . . ?
N2 Cu1 N1 92.10(19) . . ?
C1 S1 Cu1 102.7(3) . . ?
C2 S1 Cu1 108.1(2) . . ?
C2 S1 C1 100.2(4) . . ?
C31 S2 Cu1 96.0(2) . . ?
C32 S2 Cu1 93.9(7) . . ?
C32 S2 C31 99.1(8) . . ?
C66 S2 Cu1 106.0(11) . . ?
C66 S2 C31 100.8(11) . . ?
C8 N1 Cu1 130.7(4) . . ?
C8 N1 C11 106.2(5) . . ?
C11 N1 Cu1 121.2(4) . . ?
C21 N2 Cu1 122.5(4) . . ?
C24 N2 Cu1 128.2(4) . . ?
C24 N2 C21 107.3(5) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 116.2(6) . . ?
C3 C2 C7 119.2(7) . . ?
C7 C2 S1 124.6(5) . . ?
H02A C02H H02B 109.5 . . ?
H02A C02H H02C 109.5 . . ?
H02B C02H H02C 109.5 . . ?
C5 C02H H02A 109.5 . . ?
C5 C02H H02B 109.5 . . ?
C5 C02H H02C 109.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(8) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C02H 121.5(8) . . ?
C4 C5 C6 118.9(8) . . ?
C6 C5 C02H 119.6(9) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(8) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 118.8(6) . . ?
C2 C7 C8 125.3(6) . . ?
C6 C7 C8 115.9(6) . . ?
N1 C8 C7 125.5(5) . . ?
N1 C8 C9 109.7(5) . . ?
C9 C8 C7 124.6(5) . . ?
C8 C9 H9 126.7 . . ?
C10 C9 C8 106.7(5) . . ?
C10 C9 H9 126.7 . . ?
C9 C10 H10 126.0 . . ?
C9 C10 C11 107.9(6) . . ?
C11 C10 H10 126.0 . . ?
N1 C11 C10 109.5(5) . . ?
N1 C11 C12 123.6(5) . . ?
C10 C11 C12 126.6(5) . . ?
C11 C12 C13 115.8(5) . . ?
C21 C12 C11 126.7(5) . . ?
C21 C12 C13 117.4(5) . . ?
C14 C13 C12 120.4(5) . . ?
C20 C13 C12 121.2(5) . . ?
C20 C13 C14 118.4(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 118.9(9) . . ?
C14 C15 C17 121.4(7) . . ?
C14 C15 C16A 119.0(11) . . ?
C17 C15 C16 119.4(9) . . ?
C17 C15 C16A 119.3(10) . . ?
F4 C16 C15 111.5(12) . . ?
F5 C16 F4 108.8(16) . . ?
F5 C16 F6 110.9(16) . . ?
F5 C16 C15 110.3(12) . . ?
F6 C16 F4 102.8(14) . . ?
F6 C16 C15 112.2(12) . . ?
C15 C17 H17 120.4 . . ?
C18 C17 C15 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C20 119.7(7) . . ?
C17 C18 C19 121.8(10) . . ?
C17 C18 C19A 120.0(9) . . ?
C20 C18 C19 118.4(10) . . ?
C20 C18 C19A 120.3(9) . . ?
C13 C20 C18 121.3(7) . . ?
C13 C20 H20 119.4 . . ?
C18 C20 H20 119.4 . . ?
N2 C21 C22 108.4(5) . . ?
C12 C21 N2 123.3(5) . . ?
C12 C21 C22 128.1(6) . . ?
C21 C22 H22 126.5 . . ?
C23 C22 C21 107.1(6) . . ?
C23 C22 H22 126.5 . . ?
C22 C23 H23 126.1 . . ?
C22 C23 C24 107.8(6) . . ?
C24 C23 H23 126.1 . . ?
N2 C24 C23 109.5(5) . . ?
N2 C24 C25 124.7(5) . . ?
C23 C24 C25 125.7(6) . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 C31 117.4(6) . . ?
C31 C25 C24 124.9(6) . . ?
C25 C26 H26 118.0 . . ?
C25 C26 C27 123.9(6) . . ?
C27 C26 H26 118.0 . . ?
C26 C27 C28 121.2(7) . . ?
C29 C27 C26 117.0(6) . . ?
C29 C27 C28 121.8(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29 119.7 . . ?
C30 C29 C27 120.7(7) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 118.5 . . ?
C29 C30 C31 122.9(7) . . ?
C31 C30 H30 118.5 . . ?
C25 C31 S2 126.9(5) . . ?
C25 C31 C30 118.0(6) . . ?
C30 C31 S2 114.8(5) . . ?
Cl2 Cu2 S3 85.89(7) . . ?
Cl2 Cu2 S4 107.11(7) . . ?
S3 Cu2 S4 96.58(6) . . ?
N3 Cu2 Cl2 93.15(15) . . ?
N3 Cu2 S3 178.83(15) . . ?
N3 Cu2 S4 83.06(15) . . ?
N3 Cu2 N4 90.7(2) . . ?
N4 Cu2 Cl2 142.87(16) . . ?
N4 Cu2 S3 90.52(14) . . ?
N4 Cu2 S4 110.02(15) . . ?
C64 S3 Cu2 107.1(2) . . ?
C64 S3 C65 100.8(3) . . ?
C65 S3 Cu2 100.0(2) . . ?
C33 S4 Cu2 101.6(3) . . ?
C34 S4 Cu2 94.3(2) . . ?
C34 S4 C33 103.8(4) . . ?
C41 N3 Cu2 128.1(4) . . ?
C41 N3 C44 107.6(5) . . ?
C44 N3 Cu2 121.6(4) . . ?
C54 N4 Cu2 120.1(4) . . ?
C57 N4 Cu2 131.2(4) . . ?
C57 N4 C54 106.1(5) . . ?
S4 C33 H33A 109.5 . . ?
S4 C33 H33B 109.5 . . ?
S4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 S4 116.9(5) . . ?
C35 C34 C40 118.2(6) . . ?
C40 C34 S4 124.9(5) . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(7) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(7) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 121.5(7) . . ?
C36 C37 C39 117.1(7) . . ?
C39 C37 C38 121.5(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39 118.4 . . ?
C40 C39 C37 123.2(7) . . ?
C40 C39 H39 118.4 . . ?
C34 C40 C41 124.4(6) . . ?
C39 C40 C34 118.9(6) . . ?
C39 C40 C41 116.6(6) . . ?
N3 C41 C40 123.5(5) . . ?
N3 C41 C42 109.5(5) . . ?
C42 C41 C40 127.0(5) . . ?
C41 C42 H42 125.8 . . ?
C43 C42 C41 108.4(6) . . ?
C43 C42 H42 125.8 . . ?
C42 C43 H43 126.6 . . ?
C42 C43 C44 106.7(5) . . ?
C44 C43 H43 126.6 . . ?
N3 C44 C43 107.8(5) . . ?
C45 C44 N3 123.6(5) . . ?
C45 C44 C43 128.5(6) . . ?
C44 C45 C46 118.4(5) . . ?
C44 C45 C54 125.6(5) . . ?
C54 C45 C46 115.9(5) . . ?
C47 C46 C45 120.4(6) . . ?
C53 C46 C45 119.9(5) . . ?
C53 C46 C47 119.7(6) . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(7) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C49 116.0(9) . . ?
C47 C48 C49A 117.3(11) . . ?
C50 C48 C47 120.6(7) . . ?
C50 C48 C49 122.9(8) . . ?
C50 C48 C49A 121.1(10) . . ?
C48 C50 H50 119.4 . . ?
C51 C50 C48 121.2(7) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C52 120.9(7) . . ?
C50 C51 C53 118.6(7) . . ?
C53 C51 C52 120.5(7) . . ?
F7 C52 C51 111.3(8) . . ?
F8 C52 F7 101.2(11) . . ?
F8 C52 F9 110.0(9) . . ?
F8 C52 C51 117.0(9) . . ?
F9 C52 F7 101.4(8) . . ?
F9 C52 C51 114.0(8) . . ?
F8A C52 C51 106.1(14) . . ?
F8A C52 F9A 99.6(14) . . ?
F7A C52 C51 116.1(15) . . ?
F7A C52 F8A 108.7(18) . . ?
F7A C52 F9A 111.4(14) . . ?
F9A C52 C51 113.4(10) . . ?
C46 C53 C51 120.5(6) . . ?
C46 C53 H53 119.7 . . ?
C51 C53 H53 119.7 . . ?
N4 C54 C45 123.8(5) . . ?
N4 C54 C55 109.3(5) . . ?
C45 C54 C55 126.4(6) . . ?
C54 C55 H55 126.5 . . ?
C56 C55 C54 107.0(6) . . ?
C56 C55 H55 126.5 . . ?
C55 C56 H56 126.4 . . ?
C55 C56 C57 107.2(6) . . ?
C57 C56 H56 126.4 . . ?
N4 C57 C56 110.5(6) . . ?
N4 C57 C58 124.4(6) . . ?
C56 C57 C58 125.1(6) . . ?
C59 C58 C57 117.9(7) . . ?
C64 C58 C57 123.8(6) . . ?
C64 C58 C59 118.1(6) . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(8) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C61 116.6(11) . . ?
C62 C60 C59 119.3(8) . . ?
C62 C60 C61 124.0(10) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62 118.6 . . ?
C60 C62 C63 122.7(8) . . ?
C63 C62 H62 118.6 . . ?
C62 C63 H63 120.5 . . ?
C62 C63 C64 119.0(8) . . ?
C64 C63 H63 120.5 . . ?
C58 C64 S3 123.4(5) . . ?
C58 C64 C63 120.6(7) . . ?
C63 C64 S3 116.0(6) . . ?
S3 C65 H65A 109.5 . . ?
S3 C65 H65B 109.5 . . ?
S3 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
F4A C16A C15 111.2(14) . . ?
F4A C16A F6A 105.4(18) . . ?
F5A C16A C15 114.2(16) . . ?
F5A C16A F4A 108.7(18) . . ?
F5A C16A F6A 105.7(19) . . ?
F6A C16A C15 111.1(16) . . ?
F1 C19 C18 111.3(17) . . ?
F1 C19 F2 103.0(16) . . ?
F3 C19 C18 113.6(15) . . ?
F3 C19 F1 107.6(17) . . ?
F3 C19 F2 104.4(15) . . ?
F2 C19 C18 116.1(14) . . ?
F3A C19A C18 111.3(12) . . ?
F3A C19A F2A 106.0(14) . . ?
F1A C19A C18 111.0(13) . . ?
F1A C19A F3A 110.8(15) . . ?
F1A C19A F2A 104.4(14) . . ?
F2A C19A C18 113.1(14) . . ?
F12 C49 C48 110.6(15) . . ?
F12 C49 F11 101.4(13) . . ?
F12 C49 F10 100.2(13) . . ?
F11 C49 C48 113.3(10) . . ?
F10 C49 C48 112.3(11) . . ?
F10 C49 F11 117.4(14) . . ?
F11A C49A C48 108.3(13) . . ?
F10A C49A C48 109(2) . . ?
F10A C49A F11A 101.8(18) . . ?
F10A C49A F12A 99.0(16) . . ?
F12A C49A C48 112.4(14) . . ?
F12A C49A F11A 125(2) . . ?
S2 C32 H32A 109.5 . . ?
S2 C32 H32B 109.5 . . ?
S2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
S2 C66 H66A 97.4 . . ?
S2 C66 H66B 123.4 . . ?
S2 C66 H66C 106.6 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
Cu1 S1 C2 C3 -151.0(6) . . . . ?
Cu1 S1 C2 C7 31.0(7) . . . . ?
Cu1 S2 C31 C25 36.0(6) . . . . ?
Cu1 S2 C31 C30 -138.1(5) . . . . ?
Cu1 N1 C8 C7 20.9(9) . . . . ?
Cu1 N1 C8 C9 -162.8(4) . . . . ?
Cu1 N1 C11 C10 164.5(4) . . . . ?
Cu1 N1 C11 C12 -20.8(7) . . . . ?
Cu1 N2 C21 C12 20.3(7) . . . . ?
Cu1 N2 C21 C22 -164.4(4) . . . . ?
Cu1 N2 C24 C23 163.7(4) . . . . ?
Cu1 N2 C24 C25 -17.1(9) . . . . ?
S1 C2 C3 C4 -176.5(8) . . . . ?
S1 C2 C7 C6 176.6(6) . . . . ?
S1 C2 C7 C8 -3.7(10) . . . . ?
N1 C8 C9 C10 -0.5(7) . . . . ?
N1 C11 C12 C13 -178.1(5) . . . . ?
N1 C11 C12 C21 -2.7(9) . . . . ?
N2 C21 C22 C23 -0.6(7) . . . . ?
N2 C24 C25 C26 150.8(6) . . . . ?
N2 C24 C25 C31 -29.9(10) . . . . ?
C1 S1 C2 C3 101.9(8) . . . . ?
C1 S1 C2 C7 -76.1(7) . . . . ?
C2 C3 C4 C5 -1.6(17) . . . . ?
C2 C7 C8 N1 -28.0(10) . . . . ?
C2 C7 C8 C9 156.1(7) . . . . ?
C02H C5 C6 C7 -177.6(9) . . . . ?
C3 C2 C7 C6 -1.3(11) . . . . ?
C3 C2 C7 C8 178.3(7) . . . . ?
C3 C4 C5 C02H 177.9(10) . . . . ?
C3 C4 C5 C6 1.0(16) . . . . ?
C4 C5 C6 C7 -0.7(14) . . . . ?
C5 C6 C7 C2 0.9(11) . . . . ?
C5 C6 C7 C8 -178.8(7) . . . . ?
C6 C7 C8 N1 151.6(6) . . . . ?
C6 C7 C8 C9 -24.2(9) . . . . ?
C7 C2 C3 C4 1.7(14) . . . . ?
C7 C8 C9 C10 175.8(6) . . . . ?
C8 N1 C11 C10 -1.1(6) . . . . ?
C8 N1 C11 C12 173.5(5) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C9 C10 C11 N1 0.8(7) . . . . ?
C9 C10 C11 C12 -173.6(6) . . . . ?
C10 C11 C12 C13 -4.4(8) . . . . ?
C10 C11 C12 C21 171.0(6) . . . . ?
C11 N1 C8 C7 -175.3(6) . . . . ?
C11 N1 C8 C9 1.0(6) . . . . ?
C11 C12 C13 C14 -96.1(7) . . . . ?
C11 C12 C13 C20 83.6(7) . . . . ?
C11 C12 C21 N2 3.4(9) . . . . ?
C11 C12 C21 C22 -170.9(6) . . . . ?
C12 C13 C14 C15 -178.7(7) . . . . ?
C12 C13 C20 C18 178.7(6) . . . . ?
C12 C21 C22 C23 174.4(6) . . . . ?
C13 C12 C21 N2 178.7(5) . . . . ?
C13 C12 C21 C22 4.4(9) . . . . ?
C13 C14 C15 C16 -174.8(10) . . . . ?
C13 C14 C15 C17 -1.0(13) . . . . ?
C13 C14 C15 C16A 172.3(11) . . . . ?
C14 C13 C20 C18 -1.6(10) . . . . ?
C14 C15 C16 F4 176.7(13) . . . . ?
C14 C15 C16 F5 -62.3(18) . . . . ?
C14 C15 C16 F6 62.0(17) . . . . ?
C14 C15 C17 C18 0.3(13) . . . . ?
C14 C15 C16A F4A -120.3(18) . . . . ?
C14 C15 C16A F5A 3(2) . . . . ?
C14 C15 C16A F6A 122.6(18) . . . . ?
C15 C17 C18 C20 -0.2(12) . . . . ?
C15 C17 C18 C19 -177.2(11) . . . . ?
C15 C17 C18 C19A -179.6(10) . . . . ?
C16 C15 C17 C18 174.0(10) . . . . ?
C17 C15 C16 F4 2.8(19) . . . . ?
C17 C15 C16 F5 123.8(14) . . . . ?
C17 C15 C16 F6 -111.9(14) . . . . ?
C17 C15 C16A F4A 53(2) . . . . ?
C17 C15 C16A F5A 176.7(16) . . . . ?
C17 C15 C16A F6A -64(2) . . . . ?
C17 C18 C20 C13 0.9(11) . . . . ?
C17 C18 C19 F1 72(2) . . . . ?
C17 C18 C19 F3 -49(2) . . . . ?
C17 C18 C19 F2 -170.4(15) . . . . ?
C17 C18 C19A F3A -136.1(14) . . . . ?
C17 C18 C19A F1A -12(2) . . . . ?
C17 C18 C19A F2A 104.8(15) . . . . ?
C20 C13 C14 C15 1.6(11) . . . . ?
C20 C18 C19 F1 -104.6(18) . . . . ?
C20 C18 C19 F3 133.7(16) . . . . ?
C20 C18 C19 F2 13(2) . . . . ?
C20 C18 C19A F3A 44.6(18) . . . . ?
C20 C18 C19A F1A 168.4(14) . . . . ?
C20 C18 C19A F2A -74.6(17) . . . . ?
C21 N2 C24 C23 0.0(7) . . . . ?
C21 N2 C24 C25 179.3(5) . . . . ?
C21 C12 C13 C14 88.1(7) . . . . ?
C21 C12 C13 C20 -92.2(7) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C23 C24 N2 -0.4(8) . . . . ?
C22 C23 C24 C25 -179.6(6) . . . . ?
C23 C24 C25 C26 -30.1(9) . . . . ?
C23 C24 C25 C31 149.2(7) . . . . ?
C24 N2 C21 C12 -174.9(5) . . . . ?
C24 N2 C21 C22 0.4(6) . . . . ?
C24 C25 C26 C27 179.9(6) . . . . ?
C24 C25 C31 S2 5.9(10) . . . . ?
C24 C25 C31 C30 179.8(6) . . . . ?
C25 C26 C27 C28 179.8(7) . . . . ?
C25 C26 C27 C29 0.8(10) . . . . ?
C26 C25 C31 S2 -174.9(5) . . . . ?
C26 C25 C31 C30 -1.0(9) . . . . ?
C26 C27 C29 C30 -1.8(10) . . . . ?
C27 C29 C30 C31 1.5(11) . . . . ?
C28 C27 C29 C30 179.2(7) . . . . ?
C29 C30 C31 S2 174.6(6) . . . . ?
C29 C30 C31 C25 0.0(11) . . . . ?
C31 C25 C26 C27 0.6(10) . . . . ?
Cu2 S3 C64 C58 33.1(6) . . . . ?
Cu2 S3 C64 C63 -147.8(5) . . . . ?
Cu2 S4 C34 C35 -133.8(5) . . . . ?
Cu2 S4 C34 C40 43.1(5) . . . . ?
Cu2 N3 C41 C40 -16.9(8) . . . . ?
Cu2 N3 C41 C42 162.9(4) . . . . ?
Cu2 N3 C44 C43 -163.0(4) . . . . ?
Cu2 N3 C44 C45 21.2(8) . . . . ?
Cu2 N4 C54 C45 -25.0(8) . . . . ?
Cu2 N4 C54 C55 162.0(4) . . . . ?
Cu2 N4 C57 C56 -160.3(5) . . . . ?
Cu2 N4 C57 C58 19.7(9) . . . . ?
S4 C34 C35 C36 175.1(6) . . . . ?
S4 C34 C40 C39 -178.3(5) . . . . ?
S4 C34 C40 C41 1.0(9) . . . . ?
N3 C41 C42 C43 -2.3(7) . . . . ?
N3 C44 C45 C46 -177.8(5) . . . . ?
N3 C44 C45 C54 6.1(10) . . . . ?
N4 C54 C55 C56 1.9(7) . . . . ?
N4 C57 C58 C59 147.6(6) . . . . ?
N4 C57 C58 C64 -38.1(9) . . . . ?
C33 S4 C34 C35 123.2(6) . . . . ?
C33 S4 C34 C40 -60.0(6) . . . . ?
C34 C35 C36 C37 3.9(11) . . . . ?
C34 C40 C41 N3 -29.8(9) . . . . ?
C34 C40 C41 C42 150.5(6) . . . . ?
C35 C34 C40 C39 -1.5(9) . . . . ?
C35 C34 C40 C41 177.9(6) . . . . ?
C35 C36 C37 C38 179.0(7) . . . . ?
C35 C36 C37 C39 -2.3(11) . . . . ?
C36 C37 C39 C40 -1.3(10) . . . . ?
C37 C39 C40 C34 3.1(10) . . . . ?
C37 C39 C40 C41 -176.3(6) . . . . ?
C38 C37 C39 C40 177.4(7) . . . . ?
C39 C40 C41 N3 149.6(6) . . . . ?
C39 C40 C41 C42 -30.1(9) . . . . ?
C40 C34 C35 C36 -2.0(10) . . . . ?
C40 C41 C42 C43 177.4(6) . . . . ?
C41 N3 C44 C43 -0.1(6) . . . . ?
C41 N3 C44 C45 -175.9(6) . . . . ?
C41 C42 C43 C44 2.2(7) . . . . ?
C42 C43 C44 N3 -1.3(7) . . . . ?
C42 C43 C44 C45 174.2(6) . . . . ?
C43 C44 C45 C46 7.3(10) . . . . ?
C43 C44 C45 C54 -168.8(6) . . . . ?
C44 N3 C41 C40 -178.3(5) . . . . ?
C44 N3 C41 C42 1.4(7) . . . . ?
C44 C45 C46 C47 -84.5(8) . . . . ?
C44 C45 C46 C53 95.3(7) . . . . ?
C44 C45 C54 N4 -3.7(10) . . . . ?
C44 C45 C54 C55 168.1(6) . . . . ?
C45 C46 C47 C48 -178.9(7) . . . . ?
C45 C46 C53 C51 178.5(6) . . . . ?
C45 C54 C55 C56 -170.8(6) . . . . ?
C46 C45 C54 N4 -179.9(5) . . . . ?
C46 C45 C54 C55 -8.2(9) . . . . ?
C46 C47 C48 C50 0.2(12) . . . . ?
C46 C47 C48 C49 172.4(9) . . . . ?
C46 C47 C48 C49A -168.1(11) . . . . ?
C47 C46 C53 C51 -1.7(10) . . . . ?
C47 C48 C50 C51 -1.3(12) . . . . ?
C47 C48 C49 F12 161.2(11) . . . . ?
C47 C48 C49 F11 48.1(16) . . . . ?
C47 C48 C49 F10 -87.8(14) . . . . ?
C47 C48 C49A F11A -42(2) . . . . ?
C47 C48 C49A F10A -152.0(15) . . . . ?
C47 C48 C49A F12A 99.4(17) . . . . ?
C48 C50 C51 C52 -179.2(8) . . . . ?
C48 C50 C51 C53 0.9(11) . . . . ?
C50 C48 C49 F12 -26.8(17) . . . . ?
C50 C48 C49 F11 -139.9(12) . . . . ?
C50 C48 C49 F10 84.2(16) . . . . ?
C50 C48 C49A F11A 149.6(15) . . . . ?
C50 C48 C49A F10A 40(2) . . . . ?
C50 C48 C49A F12A -69(2) . . . . ?
C50 C51 C52 F7 147.0(10) . . . . ?
C50 C51 C52 F8 -97.3(12) . . . . ?
C50 C51 C52 F9 33.1(12) . . . . ?
C50 C51 C52 F8A -120.6(17) . . . . ?
C50 C51 C52 F7A 118.5(16) . . . . ?
C50 C51 C52 F9A -12.4(17) . . . . ?
C50 C51 C53 C46 0.7(10) . . . . ?
C52 C51 C53 C46 -179.3(7) . . . . ?
C53 C46 C47 C48 1.3(11) . . . . ?
C53 C51 C52 F7 -33.0(12) . . . . ?
C53 C51 C52 F8 82.7(13) . . . . ?
C53 C51 C52 F9 -146.9(10) . . . . ?
C53 C51 C52 F8A 59.3(18) . . . . ?
C53 C51 C52 F7A -61.6(17) . . . . ?
C53 C51 C52 F9A 167.6(15) . . . . ?
C54 N4 C57 C56 0.8(7) . . . . ?
C54 N4 C57 C58 -179.2(6) . . . . ?
C54 C45 C46 C47 92.0(8) . . . . ?
C54 C45 C46 C53 -88.2(7) . . . . ?
C54 C55 C56 C57 -1.3(8) . . . . ?
C55 C56 C57 N4 0.3(8) . . . . ?
C55 C56 C57 C58 -179.6(6) . . . . ?
C56 C57 C58 C59 -32.5(9) . . . . ?
C56 C57 C58 C64 141.8(7) . . . . ?
C57 N4 C54 C45 171.3(6) . . . . ?
C57 N4 C54 C55 -1.6(7) . . . . ?
C57 C58 C59 C60 176.6(7) . . . . ?
C57 C58 C64 S3 4.4(9) . . . . ?
C57 C58 C64 C63 -174.6(6) . . . . ?
C58 C59 C60 C61 -179.1(9) . . . . ?
C58 C59 C60 C62 -3.3(13) . . . . ?
C59 C58 C64 S3 178.7(5) . . . . ?
C59 C58 C64 C63 -0.3(10) . . . . ?
C59 C60 C62 C63 2.9(15) . . . . ?
C60 C62 C63 C64 -1.1(14) . . . . ?
C61 C60 C62 C63 178.3(10) . . . . ?
C62 C63 C64 S3 -179.3(6) . . . . ?
C62 C63 C64 C58 -0.2(11) . . . . ?
C64 C58 C59 C60 2.0(10) . . . . ?
C65 S3 C64 C58 -71.0(6) . . . . ?
C65 S3 C64 C63 108.1(6) . . . . ?
C16A C15 C17 C18 -173.0(12) . . . . ?
C19 C18 C20 C13 178.0(11) . . . . ?
C19A C18 C20 C13 -179.7(10) . . . . ?
C49 C48 C50 C51 -173.0(9) . . . . ?
C49A C48 C50 C51 166.6(12) . . . . ?
C32 S2 C31 C25 -58.9(10) . . . . ?
C32 S2 C31 C30 127.0(9) . . . . ?
C66 S2 C31 C25 -71.7(12) . . . . ?
C66 S2 C31 C30 114.3(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 211 electrons were 
found in a volume of 708Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CHCl3] per Asymmetric Unit 
which account for 232 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.548 0.000 0.548 707.5 211.2 '4 CHCl3'
2 0.067 -0.050 0.349 8.3 0.0 ?
3 -0.067 0.050 0.651 8.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
