# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_st125
_database_code_depnum_ccdc_archive 'CCDC 2014256'
loop_
_audit_author_name
_audit_author_address
'Jacques Pecaut'
;CEA IRIG  DIESE
France
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C33 H34 Cu2 N6 O S, 3(C H2 Cl2), H2 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C38 H42 Cl6 Cu2 F6 N6 O8 S3'
_chemical_formula_weight         1260.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H10 S O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9903(4)
_cell_length_b                   14.2793(5)
_cell_length_c                   15.5742(6)
_cell_angle_alpha                74.072(3)
_cell_angle_beta                 66.275(3)
_cell_angle_gamma                86.862(3)
_cell_volume                     2538.12(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4522
_cell_measurement_theta_min      2.9692
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.96191
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34311
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.973
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   26.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051   88.0000 -109.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   54.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  -77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051   77.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   59.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  179.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00   -1.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -88.0000  -70.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega  -24.00    8.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -88.0000  -45.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega  -93.00   39.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239    0.0000 -150.0000 132

#__ type_ start__ end____ width___ exp.time_
  8 omega   -5.00   96.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051   77.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00  102.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  179.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
 10 omega    0.00   25.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051   37.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega  -39.00   62.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  -88.0000  -70.0000 101
;
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0026042580
_diffrn_orient_matrix_UB_12      -0.0217288767
_diffrn_orient_matrix_UB_13      0.0458325253
_diffrn_orient_matrix_UB_21      -0.0392535392
_diffrn_orient_matrix_UB_22      -0.0380178147
_diffrn_orient_matrix_UB_23      0.0094017461
_diffrn_orient_matrix_UB_31      0.0449944780
_diffrn_orient_matrix_UB_32      -0.0275916278
_diffrn_orient_matrix_UB_33      -0.0222017095
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6676
_reflns_number_total             10358
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         10358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.911
_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)+(0.0633P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(Cl5B)=Sof(Cl6B)=1-FVAR(1)
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(Cl5)=Sof(Cl6)=FVAR(1)
 Sof(H42C)=Sof(H42D)=Sof(Cl4B)=Sof(Cl3B)=1-FVAR(2)
 Sof(H42A)=Sof(H42B)=Sof(Cl3)=Sof(Cl4)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C42(H42C,H42D), C43A(H43A,H43B), C43B(H43C,H43D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.70327(3) 0.64207(3) 0.73128(3) 0.02382(11) Uani 1 1 d . . . . .
Cu2 Cu 0.68866(3) 0.62995(3) 0.55209(3) 0.02208(11) Uani 1 1 d . . . . .
S1 S 0.80129(7) 0.54235(7) 0.63127(6) 0.0281(2) Uani 1 1 d . . . . .
O1 O 0.5893(2) 0.63980(19) 0.68055(17) 0.0276(6) Uani 1 1 d . . . . .
H1 H 0.535(3) 0.606(3) 0.713(3) 0.033 Uiso 1 1 d R . . . .
N1 N 0.8366(2) 0.6693(2) 0.7647(2) 0.0286(7) Uani 1 1 d . . . . .
N2 N 0.8066(2) 0.6416(2) 0.41169(19) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.6544(2) 0.5297(2) 0.8671(2) 0.0301(7) Uani 1 1 d . . . . .
N4 N 0.6618(2) 0.7732(2) 0.7585(2) 0.0258(6) Uani 1 1 d . . . . .
N5 N 0.6226(2) 0.5064(2) 0.5291(2) 0.0270(6) Uani 1 1 d . . . . .
N6 N 0.6520(2) 0.7611(2) 0.48500(19) 0.0235(6) Uani 1 1 d . . . . .
C1 C 0.9277(3) 0.6171(3) 0.5588(3) 0.0271(8) Uani 1 1 d . . . . .
C2 C 0.9847(3) 0.6542(3) 0.6027(3) 0.0275(8) Uani 1 1 d . . . . .
C3 C 1.0824(3) 0.7139(3) 0.5436(3) 0.0340(9) Uani 1 1 d . . . . .
H3 H 1.106(3) 0.737(3) 0.576(3) 0.030(11) Uiso 1 1 d . . . . .
C4 C 1.1255(3) 0.7373(3) 0.4428(3) 0.0364(9) Uani 1 1 d . . . . .
C5 C 1.0699(3) 0.6977(3) 0.4010(3) 0.0349(9) Uani 1 1 d . . . . .
H5 H 1.098(3) 0.715(3) 0.336(3) 0.035(11) Uiso 1 1 d . . . . .
C6 C 0.9715(3) 0.6373(3) 0.4578(3) 0.0290(8) Uani 1 1 d . . . . .
C7 C 1.2283(4) 0.8056(4) 0.3777(4) 0.0536(13) Uani 1 1 d . . . . .
H7A H 1.254(4) 0.834(4) 0.414(3) 0.062(15) Uiso 1 1 d . . . . .
H7B H 1.211(4) 0.868(4) 0.330(3) 0.066(14) Uiso 1 1 d . . . . .
H7C H 1.275(5) 0.784(5) 0.335(5) 0.11(3) Uiso 1 1 d . . . . .
C8 C 0.9446(3) 0.6248(3) 0.7133(3) 0.0320(9) Uani 1 1 d . . . . .
H8A H 0.934(3) 0.558(3) 0.736(2) 0.021(9) Uiso 1 1 d . . . . .
H8B H 1.006(3) 0.644(3) 0.731(3) 0.034(10) Uiso 1 1 d . . . . .
C9 C 0.9144(3) 0.5951(3) 0.4082(3) 0.0304(8) Uani 1 1 d . . . . .
H9A H 0.967(3) 0.602(2) 0.341(3) 0.026(9) Uiso 1 1 d . . . . .
H9B H 0.894(3) 0.535(3) 0.440(3) 0.023(10) Uiso 1 1 d . . . . .
C10 C 0.7976(4) 0.6265(3) 0.8728(3) 0.0356(9) Uani 1 1 d . . . . .
H10A H 0.747(3) 0.668(3) 0.900(2) 0.021(9) Uiso 1 1 d . . . . .
H10B H 0.858(3) 0.623(3) 0.889(3) 0.039(11) Uiso 1 1 d . . . . .
C11 C 0.7249(3) 0.5337(3) 0.9106(2) 0.0306(8) Uani 1 1 d . . . . .
C12 C 0.7255(3) 0.4575(3) 0.9877(3) 0.0430(11) Uani 1 1 d . . . . .
H12 H 0.777(4) 0.462(3) 1.019(3) 0.057(13) Uiso 1 1 d . . . . .
C13 C 0.6527(4) 0.3774(4) 1.0210(3) 0.0534(13) Uani 1 1 d . . . . .
H13 H 0.651(4) 0.333(3) 1.066(3) 0.055(14) Uiso 1 1 d . . . . .
C14 C 0.5804(4) 0.3723(3) 0.9766(3) 0.0466(11) Uani 1 1 d . . . . .
H14 H 0.523(3) 0.321(3) 1.007(3) 0.043(12) Uiso 1 1 d . . . . .
C15 C 0.5841(3) 0.4509(3) 0.9004(3) 0.0378(9) Uani 1 1 d . . . . .
H15 H 0.541(3) 0.450(2) 0.867(2) 0.017(8) Uiso 1 1 d . . . . .
C16 C 0.8538(3) 0.7760(3) 0.7402(3) 0.0336(9) Uani 1 1 d . . . . .
H16A H 0.896(3) 0.805(3) 0.672(3) 0.023(9) Uiso 1 1 d . . . . .
H16B H 0.897(3) 0.794(3) 0.774(2) 0.029(9) Uiso 1 1 d . . . . .
C17 C 0.7423(3) 0.8206(3) 0.7670(3) 0.0312(8) Uani 1 1 d . . . . .
C18 C 0.7217(4) 0.9051(3) 0.7965(3) 0.0423(10) Uani 1 1 d . . . . .
H18 H 0.771(3) 0.929(3) 0.807(3) 0.027(10) Uiso 1 1 d . . . . .
C19 C 0.6173(4) 0.9423(3) 0.8157(3) 0.0454(11) Uani 1 1 d . . . . .
H19 H 0.606(3) 1.002(3) 0.835(3) 0.049(12) Uiso 1 1 d . . . . .
C20 C 0.5361(4) 0.8933(3) 0.8061(3) 0.0398(10) Uani 1 1 d . . . . .
H20 H 0.472(3) 0.907(3) 0.815(3) 0.029(11) Uiso 1 1 d . . . . .
C21 C 0.5613(3) 0.8093(3) 0.7766(3) 0.0319(9) Uani 1 1 d . . . . .
H21 H 0.517(3) 0.777(2) 0.767(2) 0.020(9) Uiso 1 1 d . . . . .
C22 C 0.7524(3) 0.5898(3) 0.3675(3) 0.0301(8) Uani 1 1 d . . . . .
H22A H 0.810(3) 0.579(2) 0.308(2) 0.021(8) Uiso 1 1 d . . . . .
H22B H 0.709(3) 0.632(3) 0.353(2) 0.017(9) Uiso 1 1 d . . . . .
C23 C 0.6876(3) 0.4983(3) 0.4393(2) 0.0266(8) Uani 1 1 d . . . . .
C24 C 0.6910(3) 0.4115(3) 0.4160(3) 0.0332(9) Uani 1 1 d . . . . .
H24 H 0.739(3) 0.412(3) 0.361(3) 0.029(10) Uiso 1 1 d . . . . .
C25 C 0.6264(3) 0.3323(3) 0.4844(3) 0.0389(10) Uani 1 1 d . . . . .
H25 H 0.629(3) 0.275(3) 0.473(3) 0.043(12) Uiso 1 1 d . . . . .
C26 C 0.5572(4) 0.3407(3) 0.5751(3) 0.0372(10) Uani 1 1 d . . . . .
H26 H 0.516(3) 0.301(3) 0.620(3) 0.041(13) Uiso 1 1 d . . . . .
C27 C 0.5589(3) 0.4283(3) 0.5955(3) 0.0311(8) Uani 1 1 d . . . . .
H27 H 0.518(3) 0.431(2) 0.653(3) 0.020(9) Uiso 1 1 d . . . . .
C28 C 0.8274(3) 0.7458(3) 0.3567(3) 0.0288(8) Uani 1 1 d . . . . .
H28A H 0.884(3) 0.772(3) 0.369(3) 0.032(10) Uiso 1 1 d . . . . .
H28B H 0.859(3) 0.752(3) 0.289(3) 0.028(9) Uiso 1 1 d . . . . .
C29 C 0.7217(3) 0.7985(3) 0.3904(2) 0.0268(8) Uani 1 1 d . . . . .
C30 C 0.6967(3) 0.8800(3) 0.3323(3) 0.0363(9) Uani 1 1 d . . . . .
H30 H 0.752(3) 0.901(3) 0.270(3) 0.034(10) Uiso 1 1 d . . . . .
C31 C 0.6004(4) 0.9265(3) 0.3725(3) 0.0404(10) Uani 1 1 d . . . . .
H31 H 0.576(3) 0.984(3) 0.335(3) 0.036(10) Uiso 1 1 d . . . . .
C32 C 0.5306(3) 0.8887(3) 0.4696(3) 0.0349(9) Uani 1 1 d . . . . .
H32 H 0.467(3) 0.909(3) 0.493(3) 0.037(11) Uiso 1 1 d . . . . .
C33 C 0.5585(3) 0.8068(3) 0.5233(3) 0.0270(8) Uani 1 1 d . . . . .
H33 H 0.520(2) 0.781(2) 0.584(2) 0.011(8) Uiso 1 1 d . . . . .
C41 C 0.9880(4) 0.6392(4) 0.0605(3) 0.0485(11) Uani 1 1 d . . . . .
H41A H 1.054(3) 0.640(3) -0.001(3) 0.035(10) Uiso 1 1 d . . . . .
H41B H 0.926(4) 0.680(3) 0.063(3) 0.057(13) Uiso 1 1 d . . . . .
Cl1 Cl 1.05143(10) 0.67316(11) 0.12959(9) 0.0689(4) Uani 1 1 d . . . . .
Cl2 Cl 0.91988(8) 0.52015(8) 0.12035(7) 0.0461(3) Uani 1 1 d . . . . .
C42 C 0.8654(5) 1.0183(5) 0.4502(4) 0.0819(17) Uani 1 1 d . . . . .
H42A H 0.888903 1.066712 0.474692 0.098 Uiso 0.537(13) 1 calc R . P A 1
H42B H 0.839656 1.055098 0.399319 0.098 Uiso 0.537(13) 1 calc R . P A 1
H42C H 0.859792 1.047107 0.386793 0.098 Uiso 0.463(13) 1 calc R . P A 2
H42D H 0.899016 1.068616 0.465626 0.098 Uiso 0.463(13) 1 calc R . P A 2
Cl3 Cl 0.9783(8) 0.9619(9) 0.3969(12) 0.170(4) Uani 0.537(13) 1 d . . P A 1
Cl4 Cl 0.7584(13) 0.9529(10) 0.5392(7) 0.230(5) Uani 0.537(13) 1 d . . P A 1
Cl4B Cl 0.7288(3) 0.9740(4) 0.5448(4) 0.0563(16) Uani 0.463(13) 1 d . . P A 2
Cl3B Cl 0.9470(5) 0.9169(4) 0.4456(4) 0.0717(17) Uani 0.463(13) 1 d . . P A 2
C43A C 0.9102(13) 0.0357(11) 0.9300(12) 0.091(5) Uani 0.447(3) 1 d . . P B 1
H43A H 0.920480 -0.032765 0.927060 0.109 Uiso 0.447(3) 1 calc R . P B 1
H43B H 0.849579 0.034348 0.994294 0.109 Uiso 0.447(3) 1 calc R . P B 1
Cl5 Cl 1.0313(2) 0.0809(2) 0.9253(2) 0.0725(11) Uani 0.447(3) 1 d . . P B 1
Cl6 Cl 0.8651(10) 0.0955(5) 0.8423(8) 0.225(6) Uani 0.447(3) 1 d . . P B 1
C43B C 0.8309(7) 0.0624(7) 0.9283(6) 0.049(2) Uani 0.553(3) 1 d . . P B 2
H43C H 0.862804 0.089698 0.964962 0.059 Uiso 0.553(3) 1 calc R . P B 2
H43D H 0.810850 -0.007906 0.962074 0.059 Uiso 0.553(3) 1 calc R . P B 2
Cl5B Cl 0.9314(2) 0.0751(3) 0.8119(2) 0.0604(9) Uani 0.553(3) 1 d . . P B 2
Cl6B Cl 0.7085(2) 0.1215(2) 0.9287(2) 0.0824(10) Uani 0.553(3) 1 d . . P B 2
O2 O 0.3891(2) 0.5222(2) 0.7782(2) 0.0452(7) Uani 1 1 d . . . . .
H2A H 0.336(4) 0.566(3) 0.790(3) 0.054 Uiso 1 1 d R . . . .
H2B H 0.354(4) 0.474(4) 0.819(3) 0.054 Uiso 1 1 d R . . . .
S2 S 0.29933(9) 0.24699(8) 0.90439(8) 0.0424(3) Uani 1 1 d . . . . .
F1S2 F 0.4466(3) 0.1423(3) 0.9547(3) 0.1130(14) Uani 1 1 d . . . . .
F2S2 F 0.4989(3) 0.2017(4) 0.8037(3) 0.168(3) Uani 1 1 d . . . . .
F3S2 F 0.3801(5) 0.0855(3) 0.8747(4) 0.152(2) Uani 1 1 d . . . . .
O1S2 O 0.3486(3) 0.3317(3) 0.9107(3) 0.0762(10) Uani 1 1 d . . . . .
O2S2 O 0.2154(3) 0.1952(3) 0.9958(2) 0.0674(10) Uani 1 1 d . . . . .
O3S2 O 0.2738(4) 0.2621(3) 0.8221(3) 0.0889(13) Uani 1 1 d . . . . .
C2S C 0.4132(5) 0.1680(5) 0.8849(4) 0.0777(18) Uani 1 1 d . . . . .
S3 S 0.23547(8) 0.77086(7) 0.75196(7) 0.0351(2) Uani 1 1 d . . . . .
F1S3 F 0.1654(5) 0.8322(4) 0.9037(3) 0.165(2) Uani 1 1 d . . . . .
F2S3 F 0.1429(3) 0.9306(2) 0.7808(2) 0.0901(11) Uani 1 1 d . . . . .
F3S3 F 0.0399(3) 0.8035(3) 0.8664(3) 0.146(2) Uani 1 1 d . . . . .
O1S3 O 0.3422(3) 0.8183(3) 0.7216(4) 0.1110(17) Uani 1 1 d . . . . .
O2S3 O 0.2248(3) 0.6752(2) 0.8137(2) 0.0699(10) Uani 1 1 d . . . . .
O3S3 O 0.2000(5) 0.7846(3) 0.6769(3) 0.131(2) Uani 1 1 d . . . . .
C3S C 0.1456(4) 0.8408(4) 0.8283(4) 0.0602(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.9238(5) . ?
Cu1 S1 2.3447(9) . ?
Cu1 O1 1.944(2) . ?
Cu1 N1 2.082(3) . ?
Cu1 N3 2.150(3) . ?
Cu1 N4 2.029(3) . ?
Cu2 S1 2.3729(10) . ?
Cu2 O1 1.935(2) . ?
Cu2 N2 2.071(3) . ?
Cu2 N5 2.176(3) . ?
Cu2 N6 2.013(3) . ?
S1 C1 1.775(4) . ?
O1 H1 0.78(4) . ?
N1 C8 1.514(4) . ?
N1 C10 1.499(5) . ?
N1 C16 1.471(5) . ?
N2 C9 1.504(4) . ?
N2 C22 1.497(4) . ?
N2 C28 1.476(5) . ?
N3 C11 1.351(4) . ?
N3 C15 1.335(5) . ?
N4 C17 1.345(4) . ?
N4 C21 1.327(5) . ?
N5 C23 1.346(4) . ?
N5 C27 1.333(5) . ?
N6 C29 1.350(4) . ?
N6 C33 1.342(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.390(5) . ?
C2 C3 1.392(5) . ?
C2 C8 1.522(5) . ?
C3 H3 0.83(4) . ?
C3 C4 1.385(5) . ?
C4 C5 1.375(5) . ?
C4 C7 1.508(6) . ?
C5 H5 0.89(4) . ?
C5 C6 1.396(5) . ?
C6 C9 1.509(5) . ?
C7 H7A 0.94(5) . ?
C7 H7B 1.07(5) . ?
C7 H7C 0.82(6) . ?
C8 H8A 0.92(4) . ?
C8 H8B 1.01(4) . ?
C9 H9A 0.97(3) . ?
C9 H9B 0.86(4) . ?
C10 H10A 0.92(3) . ?
C10 H10B 0.90(4) . ?
C10 C11 1.503(6) . ?
C11 C12 1.384(5) . ?
C12 H12 0.99(4) . ?
C12 C13 1.367(7) . ?
C13 H13 0.80(5) . ?
C13 C14 1.387(7) . ?
C14 H14 0.95(4) . ?
C14 C15 1.378(6) . ?
C15 H15 0.91(3) . ?
C16 H16A 0.95(3) . ?
C16 H16B 0.99(3) . ?
C16 C17 1.496(5) . ?
C17 C18 1.381(5) . ?
C18 H18 0.84(3) . ?
C18 C19 1.376(6) . ?
C19 H19 0.97(4) . ?
C19 C20 1.374(6) . ?
C20 H20 0.80(4) . ?
C20 C21 1.377(5) . ?
C21 H21 0.84(3) . ?
C22 H22A 0.97(3) . ?
C22 H22B 0.85(3) . ?
C22 C23 1.493(5) . ?
C23 C24 1.378(5) . ?
C24 H24 0.83(4) . ?
C24 C25 1.357(6) . ?
C25 H25 0.87(4) . ?
C25 C26 1.370(6) . ?
C26 H26 0.78(4) . ?
C26 C27 1.377(5) . ?
C27 H27 0.85(3) . ?
C28 H28A 0.94(4) . ?
C28 H28B 0.94(4) . ?
C28 C29 1.500(5) . ?
C29 C30 1.378(5) . ?
C30 H30 0.92(4) . ?
C30 C31 1.380(6) . ?
C31 H31 0.98(4) . ?
C31 C32 1.379(6) . ?
C32 H32 0.83(4) . ?
C32 C33 1.363(5) . ?
C33 H33 0.85(3) . ?
C41 H41A 1.00(4) . ?
C41 H41B 0.96(4) . ?
C41 Cl1 1.764(5) . ?
C41 Cl2 1.782(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 Cl3 1.658(9) . ?
C42 Cl4 1.614(11) . ?
C42 Cl4B 1.796(7) . ?
C42 Cl3B 1.747(8) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A Cl5 1.699(14) . ?
C43A Cl6 1.699(15) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B Cl5B 1.721(9) . ?
C43B Cl6B 1.757(11) . ?
O2 H2A 0.90(4) . ?
O2 H2B 0.80(5) . ?
S2 O1S2 1.443(3) . ?
S2 O2S2 1.423(3) . ?
S2 O3S2 1.408(3) . ?
S2 C2S 1.788(5) . ?
F1S2 C2S 1.284(6) . ?
F2S2 C2S 1.289(6) . ?
F3S2 C2S 1.345(8) . ?
S3 O1S3 1.415(4) . ?
S3 O2S3 1.415(3) . ?
S3 O3S3 1.383(3) . ?
S3 C3S 1.784(5) . ?
F1S3 C3S 1.273(6) . ?
F2S3 C3S 1.300(6) . ?
F3S3 C3S 1.331(6) . ?

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
S1 Cu1 Cu2 52.14(2) . . ?
O1 Cu1 Cu2 40.98(7) . . ?
O1 Cu1 S1 85.59(7) . . ?
O1 Cu1 N1 169.07(12) . . ?
O1 Cu1 N3 107.82(11) . . ?
O1 Cu1 N4 93.48(11) . . ?
N1 Cu1 Cu2 133.32(8) . . ?
N1 Cu1 S1 95.35(8) . . ?
N1 Cu1 N3 82.94(11) . . ?
N3 Cu1 Cu2 127.26(8) . . ?
N3 Cu1 S1 96.17(8) . . ?
N4 Cu1 Cu2 112.81(8) . . ?
N4 Cu1 S1 153.31(9) . . ?
N4 Cu1 N1 80.78(11) . . ?
N4 Cu1 N3 109.41(11) . . ?
S1 Cu2 Cu1 51.27(2) . . ?
O1 Cu2 Cu1 41.20(7) . . ?
O1 Cu2 S1 85.01(8) . . ?
O1 Cu2 N2 170.54(11) . . ?
O1 Cu2 N5 106.90(11) . . ?
O1 Cu2 N6 92.96(11) . . ?
N2 Cu2 Cu1 133.79(8) . . ?
N2 Cu2 S1 95.55(8) . . ?
N2 Cu2 N5 82.41(11) . . ?
N5 Cu2 Cu1 127.25(8) . . ?
N5 Cu2 S1 97.60(8) . . ?
N6 Cu2 Cu1 108.81(7) . . ?
N6 Cu2 S1 146.95(8) . . ?
N6 Cu2 N2 81.41(11) . . ?
N6 Cu2 N5 114.41(11) . . ?
Cu1 S1 Cu2 76.60(3) . . ?
C1 S1 Cu1 99.00(12) . . ?
C1 S1 Cu2 97.48(12) . . ?
Cu1 O1 H1 119(3) . . ?
Cu2 O1 Cu1 97.82(11) . . ?
Cu2 O1 H1 122(3) . . ?
C8 N1 Cu1 114.3(2) . . ?
C10 N1 Cu1 105.8(2) . . ?
C10 N1 C8 109.2(3) . . ?
C16 N1 Cu1 106.9(2) . . ?
C16 N1 C8 110.9(3) . . ?
C16 N1 C10 109.6(3) . . ?
C9 N2 Cu2 113.5(2) . . ?
C22 N2 Cu2 105.8(2) . . ?
C22 N2 C9 108.8(3) . . ?
C28 N2 Cu2 108.4(2) . . ?
C28 N2 C9 111.5(3) . . ?
C28 N2 C22 108.7(3) . . ?
C11 N3 Cu1 110.6(2) . . ?
C15 N3 Cu1 129.1(3) . . ?
C15 N3 C11 118.8(3) . . ?
C17 N4 Cu1 114.8(2) . . ?
C21 N4 Cu1 125.4(2) . . ?
C21 N4 C17 119.4(3) . . ?
C23 N5 Cu2 109.0(2) . . ?
C27 N5 Cu2 128.6(2) . . ?
C27 N5 C23 118.3(3) . . ?
C29 N6 Cu2 115.7(2) . . ?
C33 N6 Cu2 125.1(2) . . ?
C33 N6 C29 118.8(3) . . ?
C2 C1 S1 120.4(3) . . ?
C6 C1 S1 119.8(3) . . ?
C6 C1 C2 119.8(3) . . ?
C1 C2 C8 120.6(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C8 120.5(3) . . ?
C2 C3 H3 112(3) . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 126(3) . . ?
C3 C4 C7 122.9(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C7 119.2(4) . . ?
C4 C5 H5 116(2) . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 H5 122(2) . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 C9 121.1(3) . . ?
C5 C6 C9 119.3(3) . . ?
C4 C7 H7A 112(3) . . ?
C4 C7 H7B 113(2) . . ?
C4 C7 H7C 113(5) . . ?
H7A C7 H7B 102(4) . . ?
H7A C7 H7C 118(5) . . ?
H7B C7 H7C 97(5) . . ?
N1 C8 C2 113.7(3) . . ?
N1 C8 H8A 109(2) . . ?
N1 C8 H8B 109(2) . . ?
C2 C8 H8A 109(2) . . ?
C2 C8 H8B 109(2) . . ?
H8A C8 H8B 106(3) . . ?
N2 C9 C6 113.0(3) . . ?
N2 C9 H9A 110(2) . . ?
N2 C9 H9B 104(2) . . ?
C6 C9 H9A 108.7(19) . . ?
C6 C9 H9B 108(2) . . ?
H9A C9 H9B 112(3) . . ?
N1 C10 H10A 105(2) . . ?
N1 C10 H10B 109(2) . . ?
N1 C10 C11 112.9(3) . . ?
H10A C10 H10B 112(3) . . ?
C11 C10 H10A 101(2) . . ?
C11 C10 H10B 116(3) . . ?
N3 C11 C10 115.9(3) . . ?
N3 C11 C12 121.1(4) . . ?
C12 C11 C10 122.9(4) . . ?
C11 C12 H12 120(3) . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 121(3) . . ?
C12 C13 H13 121(3) . . ?
C12 C13 C14 120.0(4) . . ?
C14 C13 H13 119(3) . . ?
C13 C14 H14 118(2) . . ?
C15 C14 C13 117.5(5) . . ?
C15 C14 H14 124(3) . . ?
N3 C15 C14 123.2(4) . . ?
N3 C15 H15 116(2) . . ?
C14 C15 H15 121(2) . . ?
N1 C16 H16A 113(2) . . ?
N1 C16 H16B 111(2) . . ?
N1 C16 C17 109.7(3) . . ?
H16A C16 H16B 106(3) . . ?
C17 C16 H16A 107(2) . . ?
C17 C16 H16B 110.6(19) . . ?
N4 C17 C16 114.8(3) . . ?
N4 C17 C18 121.3(3) . . ?
C18 C17 C16 123.8(3) . . ?
C17 C18 H18 118(2) . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 122(2) . . ?
C18 C19 H19 117(2) . . ?
C20 C19 C18 118.8(4) . . ?
C20 C19 H19 124(2) . . ?
C19 C20 H20 128(3) . . ?
C19 C20 C21 119.5(4) . . ?
C21 C20 H20 112(3) . . ?
N4 C21 C20 121.7(4) . . ?
N4 C21 H21 114(2) . . ?
C20 C21 H21 125(2) . . ?
N2 C22 H22A 108.9(19) . . ?
N2 C22 H22B 102(2) . . ?
H22A C22 H22B 109(3) . . ?
C23 C22 N2 111.2(3) . . ?
C23 C22 H22A 113(2) . . ?
C23 C22 H22B 111(2) . . ?
N5 C23 C22 115.3(3) . . ?
N5 C23 C24 121.6(4) . . ?
C24 C23 C22 123.1(3) . . ?
C23 C24 H24 114(3) . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 126(3) . . ?
C24 C25 H25 122(3) . . ?
C24 C25 C26 119.2(4) . . ?
C26 C25 H25 119(3) . . ?
C25 C26 H26 129(3) . . ?
C25 C26 C27 118.9(4) . . ?
C27 C26 H26 112(3) . . ?
N5 C27 C26 122.4(4) . . ?
N5 C27 H27 120(2) . . ?
C26 C27 H27 117(2) . . ?
N2 C28 H28A 107(2) . . ?
N2 C28 H28B 110(2) . . ?
N2 C28 C29 110.2(3) . . ?
H28A C28 H28B 105(3) . . ?
C29 C28 H28A 110(2) . . ?
C29 C28 H28B 114(2) . . ?
N6 C29 C28 114.5(3) . . ?
N6 C29 C30 121.4(3) . . ?
C30 C29 C28 124.1(3) . . ?
C29 C30 H30 114(2) . . ?
C29 C30 C31 119.3(4) . . ?
C31 C30 H30 127(2) . . ?
C30 C31 H31 124(2) . . ?
C32 C31 C30 118.9(4) . . ?
C32 C31 H31 117(2) . . ?
C31 C32 H32 121(3) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 119(3) . . ?
N6 C33 C32 122.3(4) . . ?
N6 C33 H33 114(2) . . ?
C32 C33 H33 124(2) . . ?
H41A C41 H41B 123(3) . . ?
Cl1 C41 H41A 102(2) . . ?
Cl1 C41 H41B 107(3) . . ?
Cl1 C41 Cl2 110.6(3) . . ?
Cl2 C41 H41A 111(2) . . ?
Cl2 C41 H41B 103(3) . . ?
H42A C42 H42B 107.1 . . ?
H42C C42 H42D 108.7 . . ?
Cl3 C42 H42A 107.8 . . ?
Cl3 C42 H42B 107.8 . . ?
Cl4 C42 H42A 107.8 . . ?
Cl4 C42 H42B 107.8 . . ?
Cl4 C42 Cl3 118.2(6) . . ?
Cl4B C42 H42C 110.5 . . ?
Cl4B C42 H42D 110.5 . . ?
Cl3B C42 H42C 110.5 . . ?
Cl3B C42 H42D 110.5 . . ?
Cl3B C42 Cl4B 105.9(4) . . ?
H43A C43A H43B 107.2 . . ?
Cl5 C43A H43A 108.0 . . ?
Cl5 C43A H43B 108.0 . . ?
Cl6 C43A H43A 108.0 . . ?
Cl6 C43A H43B 108.0 . . ?
Cl6 C43A Cl5 117.2(10) . . ?
H43C C43B H43D 107.9 . . ?
Cl5B C43B H43C 109.2 . . ?
Cl5B C43B H43D 109.2 . . ?
Cl5B C43B Cl6B 112.3(6) . . ?
Cl6B C43B H43C 109.2 . . ?
Cl6B C43B H43D 109.2 . . ?
H2A O2 H2B 100(4) . . ?
O1S2 S2 C2S 102.1(3) . . ?
O2S2 S2 O1S2 112.2(2) . . ?
O2S2 S2 C2S 103.7(2) . . ?
O3S2 S2 O1S2 114.9(2) . . ?
O3S2 S2 O2S2 116.8(2) . . ?
O3S2 S2 C2S 105.0(2) . . ?
F1S2 C2S S2 114.6(4) . . ?
F1S2 C2S F2S2 109.1(6) . . ?
F1S2 C2S F3S2 106.8(5) . . ?
F2S2 C2S S2 113.5(4) . . ?
F2S2 C2S F3S2 103.1(5) . . ?
F3S2 C2S S2 108.8(5) . . ?
O1S3 S3 O2S3 112.4(2) . . ?
O1S3 S3 C3S 101.3(3) . . ?
O2S3 S3 C3S 105.6(2) . . ?
O3S3 S3 O1S3 112.9(4) . . ?
O3S3 S3 O2S3 118.0(3) . . ?
O3S3 S3 C3S 104.6(3) . . ?
F1S3 C3S S3 111.9(4) . . ?
F1S3 C3S F2S3 114.0(5) . . ?
F1S3 C3S F3S3 102.6(5) . . ?
F2S3 C3S S3 113.0(3) . . ?
F2S3 C3S F3S3 105.2(4) . . ?
F3S3 C3S S3 109.4(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.78(4) 2.02(4) 2.791(4) 171(4) .
O2 H2A O2S3 0.90(4) 2.07(5) 2.972(4) 175(4) .
O2 H2B O1S2 0.80(5) 2.13(5) 2.852(5) 151(4) .

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 C1 C2 50.7(3) . . . . ?
Cu1 S1 C1 C6 -130.6(3) . . . . ?
Cu1 N1 C8 C2 55.0(4) . . . . ?
Cu1 N1 C10 C11 36.2(4) . . . . ?
Cu1 N1 C16 C17 38.5(3) . . . . ?
Cu1 N3 C11 C10 16.0(4) . . . . ?
Cu1 N3 C11 C12 -166.4(3) . . . . ?
Cu1 N3 C15 C14 163.4(3) . . . . ?
Cu1 N4 C17 C16 8.9(4) . . . . ?
Cu1 N4 C17 C18 -172.5(3) . . . . ?
Cu1 N4 C21 C20 171.9(3) . . . . ?
Cu2 S1 C1 C2 128.3(3) . . . . ?
Cu2 S1 C1 C6 -53.1(3) . . . . ?
Cu2 N2 C9 C6 -58.3(4) . . . . ?
Cu2 N2 C22 C23 -40.5(3) . . . . ?
Cu2 N2 C28 C29 -33.4(3) . . . . ?
Cu2 N5 C23 C22 -23.5(3) . . . . ?
Cu2 N5 C23 C24 157.9(3) . . . . ?
Cu2 N5 C27 C26 -154.9(3) . . . . ?
Cu2 N6 C29 C28 -11.5(4) . . . . ?
Cu2 N6 C29 C30 170.2(3) . . . . ?
Cu2 N6 C33 C32 -170.6(3) . . . . ?
S1 C1 C2 C3 -178.9(3) . . . . ?
S1 C1 C2 C8 4.8(4) . . . . ?
S1 C1 C6 C5 178.8(3) . . . . ?
S1 C1 C6 C9 -1.1(5) . . . . ?
N1 C10 C11 N3 -36.5(5) . . . . ?
N1 C10 C11 C12 146.0(3) . . . . ?
N1 C16 C17 N4 -32.4(4) . . . . ?
N1 C16 C17 C18 148.9(4) . . . . ?
N2 C22 C23 N5 44.8(4) . . . . ?
N2 C22 C23 C24 -136.6(3) . . . . ?
N2 C28 C29 N6 30.3(4) . . . . ?
N2 C28 C29 C30 -151.4(3) . . . . ?
N3 C11 C12 C13 -0.6(6) . . . . ?
N4 C17 C18 C19 -1.3(6) . . . . ?
N5 C23 C24 C25 0.9(5) . . . . ?
N6 C29 C30 C31 2.4(6) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C8 N1 -72.1(4) . . . . ?
C1 C6 C9 N2 72.4(4) . . . . ?
C2 C1 C6 C5 -2.5(5) . . . . ?
C2 C1 C6 C9 177.6(3) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C2 C3 C4 C7 177.2(4) . . . . ?
C3 C2 C8 N1 111.7(4) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C4 C5 C6 C9 -179.5(3) . . . . ?
C5 C6 C9 N2 -107.5(4) . . . . ?
C6 C1 C2 C3 2.4(5) . . . . ?
C6 C1 C2 C8 -173.9(3) . . . . ?
C7 C4 C5 C6 -177.3(4) . . . . ?
C8 N1 C10 C11 -87.3(4) . . . . ?
C8 N1 C16 C17 163.7(3) . . . . ?
C8 C2 C3 C4 175.9(3) . . . . ?
C9 N2 C22 C23 81.8(4) . . . . ?
C9 N2 C28 C29 -159.0(3) . . . . ?
C10 N1 C8 C2 173.2(3) . . . . ?
C10 N1 C16 C17 -75.7(4) . . . . ?
C10 C11 C12 C13 176.8(4) . . . . ?
C11 N3 C15 C14 -0.7(6) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 N3 1.1(6) . . . . ?
C15 N3 C11 C10 -177.1(3) . . . . ?
C15 N3 C11 C12 0.5(5) . . . . ?
C16 N1 C8 C2 -65.9(4) . . . . ?
C16 N1 C10 C11 151.0(3) . . . . ?
C16 C17 C18 C19 177.3(4) . . . . ?
C17 N4 C21 C20 -1.4(5) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 N4 1.0(6) . . . . ?
C21 N4 C17 C16 -177.2(3) . . . . ?
C21 N4 C17 C18 1.5(5) . . . . ?
C22 N2 C9 C6 -175.8(3) . . . . ?
C22 N2 C28 C29 81.1(3) . . . . ?
C22 C23 C24 C25 -177.5(3) . . . . ?
C23 N5 C27 C26 -0.3(5) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
C24 C25 C26 C27 -2.8(6) . . . . ?
C25 C26 C27 N5 2.4(6) . . . . ?
C27 N5 C23 C22 177.2(3) . . . . ?
C27 N5 C23 C24 -1.4(5) . . . . ?
C28 N2 C9 C6 64.4(4) . . . . ?
C28 N2 C22 C23 -156.7(3) . . . . ?
C28 C29 C30 C31 -175.8(4) . . . . ?
C29 N6 C33 C32 1.0(5) . . . . ?
C29 C30 C31 C32 -1.3(6) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 N6 0.1(6) . . . . ?
C33 N6 C29 C28 176.1(3) . . . . ?
C33 N6 C29 C30 -2.2(5) . . . . ?
O1S2 S2 C2S F1S2 62.3(6) . . . . ?
O1S2 S2 C2S F2S2 -64.0(6) . . . . ?
O1S2 S2 C2S F3S2 -178.3(4) . . . . ?
O2S2 S2 C2S F1S2 -54.4(6) . . . . ?
O2S2 S2 C2S F2S2 179.2(5) . . . . ?
O2S2 S2 C2S F3S2 65.0(4) . . . . ?
O3S2 S2 C2S F1S2 -177.5(5) . . . . ?
O3S2 S2 C2S F2S2 56.1(6) . . . . ?
O3S2 S2 C2S F3S2 -58.1(5) . . . . ?
O1S3 S3 C3S F1S3 -65.1(5) . . . . ?
O1S3 S3 C3S F2S3 65.1(5) . . . . ?
O1S3 S3 C3S F3S3 -178.1(4) . . . . ?
O2S3 S3 C3S F1S3 52.2(5) . . . . ?
O2S3 S3 C3S F2S3 -177.5(4) . . . . ?
O2S3 S3 C3S F3S3 -60.8(4) . . . . ?
O3S3 S3 C3S F1S3 177.4(5) . . . . ?
O3S3 S3 C3S F2S3 -52.3(5) . . . . ?
O3S3 S3 C3S F3S3 64.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
