# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_d_je_011_final
_database_code_depnum_ccdc_archive 'CCDC 2236792'
loop_
_audit_author_name
_audit_author_address
'Bruno Donnadieu'
;Mississippi State University
United States of America
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_d_je_011_final   
;
PROBLEM: Check Calcd Resid. Dens.  1.11Ang From Cu1             5.47 eA-3
RESPONSE: .A residual electronic density of 5.22 \%A3  was located in a vicinity of the metal center: Copper. The probability  it can be attributed to any solvents of crystallization was rejected  due to the proximity of the Cu atom. No signs of twinning were detected  using following twinning tools: Cell_Now, Rotax and TwinRotmat. All attempts  to modelize this residual peak in any model or solvents using Squeeze program  failed. Beside this problem the structure looks fine and shows a good quality  for publication like it can be seen in a checkcif.
;
_vrf_PLAT094_mo_d_je_011_final   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.46 Report
RESPONSE: .A residual electronic density of 5.22 \%A3  was located in a vicinity of the metal center: Copper. The probability  it can be attributed to any solvents of crystallization was rejected  due to the proximity of the Cu atom. No signs of twinning were detected  using following twinning tools: Cell_Now, Rotax and TwinRotmat. All attempts  to modelize this residual peak in any model or solvents using Squeeze program  failed. Beside this problem the structure looks fine and shows a good quality  for publication like it can be seen in a checkcif.
;
_vrf_PLAT097_mo_d_je_011_final   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.22 eA-3
RESPONSE: .A residual electronic density of 5.22 \%A3  was located in a vicinity of the metal center: Copper. The probability  it can be attributed to any solvents of crystallization was rejected  due to the proximity of the Cu atom. No signs of twinning were detected  using following twinning tools: Cell_Now, Rotax and TwinRotmat. All attempts  to modelize this residual peak in any model or solvents using Squeeze program  failed. Beside this problem the structure looks fine and shows a good quality  for publication like it can be seen in a checkcif.
;
# Added during the CSD deposition process: Wednesday 13 September 2023 04:23 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H18 Cu F6 N4 O8 S2'
_chemical_formula_sum            'C21 H18 Cu F6 N4 O8 S2'
_chemical_formula_weight         696.05

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.8701(7)
_cell_length_b                   11.5840(11)
_cell_length_c                   14.7103(13)
_cell_angle_alpha                100.260(3)
_cell_angle_beta                 90.700(3)
_cell_angle_gamma                97.224(3)
_cell_volume                     1308.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    842
_cell_measurement_theta_min      2.480
_cell_measurement_theta_max      25.347

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.588
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.245
_exptl_absorpt_coefficient_mu    1.092
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38725
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.480
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4782
_reflns_number_gt                4673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.A residual electronic density of 5.22 Å3
 was located in a vicinity of the metal center: Copper. The probability
 it can be attributed to any solvents of crystallization was rejected
 due to the proximity of the Cu atom. No signs of twinning were detected
 using following twinning tools: Cell_Now, Rotax and TwinRotmat. All attempts
 to modelize this residual peak in any model or solvents using Squeeze program
 failed. Beside this problem the structure looks fine and shows a good quality
 for publication like it can be seen in a checkcif.

;

_computing_data_collection       'APEX4 v2022, 10.0'
_computing_cell_refinement       'APEX4 v2022, 10.0'
_computing_data_reduction        'APEX4 v2022, 10.0'
_computing_structure_solution    SHELXTL-2018/3
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury 2022-3.0, POV-Ray v 3.7'
_computing_publication_material  'APEX4 v2022, 10.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+9.3047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DUAL
_atom_sites_solution_secondary   DIFMAP
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4782
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.68775(6) 0.43633(4) 0.73136(3) 0.01472(19) Uani 1 1 d . . . . .
N1 N 0.8396(4) 0.5690(3) 0.8064(2) 0.0151(7) Uani 1 1 d . . . . .
N2 N 0.8670(4) 0.3411(3) 0.7730(2) 0.0116(7) Uani 1 1 d . . . . .
N3 N 0.5460(4) 0.2950(3) 0.6686(2) 0.0146(7) Uani 1 1 d . . . . .
N4 N 0.4471(4) 0.1085(3) 0.6196(2) 0.0143(7) Uani 1 1 d . . . . .
H4 H 0.441384 0.030929 0.608872 0.017 Uiso 1 1 calc R U . . .
O1 O 0.6889(4) 0.5213(3) 0.6189(2) 0.0198(7) Uani 1 1 d . . . . .
O2 O 0.4712(4) 0.4919(2) 0.80328(19) 0.0154(6) Uani 1 1 d . . . . .
C1 C 0.8248(5) 0.6831(4) 0.8188(3) 0.0178(9) Uani 1 1 d . . . . .
H1 H 0.739601 0.709051 0.783836 0.021 Uiso 1 1 calc R U . . .
C2 C 0.9312(6) 0.7666(4) 0.8818(3) 0.0196(9) Uani 1 1 d . . . . .
H2 H 0.917926 0.848100 0.889646 0.023 Uiso 1 1 calc R U . . .
C3 C 1.0557(6) 0.7293(4) 0.9326(3) 0.0199(9) Uani 1 1 d . . . . .
H3 H 1.128532 0.784804 0.976038 0.024 Uiso 1 1 calc R U . . .
C4 C 1.0729(5) 0.6096(4) 0.9192(3) 0.0179(9) Uani 1 1 d . . . . .
H4A H 1.157882 0.581878 0.953098 0.021 Uiso 1 1 calc R U . . .
C5 C 0.9640(5) 0.5317(4) 0.8556(3) 0.0146(8) Uani 1 1 d . . . . .
C6 C 0.9719(5) 0.4051(4) 0.8351(3) 0.0155(8) Uani 1 1 d . . . . .
H6 H 1.052631 0.370514 0.866666 0.019 Uiso 1 1 calc R U . . .
C7 C 0.8704(5) 0.2170(3) 0.7489(3) 0.0117(8) Uani 1 1 d . . . . .
C8 C 1.0102(5) 0.1650(4) 0.7754(3) 0.0181(9) Uani 1 1 d . . . . .
H8 H 1.103588 0.213864 0.809942 0.022 Uiso 1 1 calc R U . . .
C9 C 1.0156(6) 0.0454(4) 0.7529(3) 0.0209(9) Uani 1 1 d . . . . .
H9 H 1.111117 0.012246 0.772522 0.025 Uiso 1 1 calc R U . . .
C10 C 0.8811(6) -0.0274(4) 0.7012(3) 0.0206(9) Uani 1 1 d . . . . .
H10 H 0.883630 -0.110346 0.685780 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7440(5) 0.0224(4) 0.6727(3) 0.0159(8) Uani 1 1 d . . . . .
H11 H 0.653606 -0.027390 0.636333 0.019 Uiso 1 1 calc R U . . .
C12 C 0.7339(5) 0.1437(4) 0.6956(3) 0.0117(8) Uani 1 1 d . . . . .
C13 C 0.5805(5) 0.1864(3) 0.6628(3) 0.0109(8) Uani 1 1 d . . . . .
C14 C 0.3224(5) 0.1728(4) 0.5955(3) 0.0139(8) Uani 1 1 d . . . . .
C15 C 0.1631(5) 0.1354(4) 0.5497(3) 0.0158(8) Uani 1 1 d . . . . .
H15 H 0.123954 0.053885 0.528754 0.019 Uiso 1 1 calc R U . . .
C16 C 0.0654(5) 0.2220(4) 0.5363(3) 0.0176(9) Uani 1 1 d . . . . .
H16 H -0.043909 0.200255 0.505663 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1258(6) 0.3428(4) 0.5676(3) 0.0189(9) Uani 1 1 d . . . . .
H17 H 0.056332 0.400826 0.557129 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2839(6) 0.3788(4) 0.6132(3) 0.0179(9) Uani 1 1 d . . . . .
H18 H 0.323731 0.460220 0.634221 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3817(5) 0.2914(4) 0.6268(3) 0.0143(8) Uani 1 1 d . . . . .
C20 C 0.5642(5) 0.8625(4) 0.0794(3) 0.0165(8) Uani 1 1 d . . . . .
O11 O 0.3672(4) 0.6671(3) 0.0774(2) 0.0204(7) Uani 1 1 d . . . . .
O12 O 0.6742(4) 0.6609(3) 0.0749(2) 0.0246(7) Uani 1 1 d . . . . .
O13 O 0.5197(4) 0.6946(3) -0.0621(2) 0.0232(7) Uani 1 1 d . . . . .
S1 S 0.52737(13) 0.70342(9) 0.03731(7) 0.0146(2) Uani 1 1 d . . . . .
F11 F 0.7053(3) 0.9132(2) 0.04568(19) 0.0265(6) Uani 1 1 d . . . . .
F12 F 0.5838(3) 0.8857(2) 0.17166(17) 0.0234(6) Uani 1 1 d . . . . .
F13 F 0.4321(4) 0.9141(2) 0.0566(2) 0.0292(6) Uani 1 1 d . . . . .
C21 C 0.7214(6) 0.2420(4) 0.2968(3) 0.0195(9) Uani 1 1 d . . . . .
O21 O 0.4322(4) 0.2630(3) 0.3736(2) 0.0217(7) Uani 1 1 d . . . . .
O22 O 0.6948(4) 0.3572(3) 0.4602(2) 0.0186(6) Uani 1 1 d . . . . .
O23 O 0.6242(4) 0.1429(2) 0.4338(2) 0.0159(6) Uani 1 1 d . . . . .
S2 S 0.60479(12) 0.25257(8) 0.40319(7) 0.0115(2) Uani 1 1 d . . . . .
F21 F 0.6588(5) 0.1461(3) 0.23583(19) 0.0380(8) Uani 1 1 d . . . . .
F22 F 0.8865(4) 0.2345(3) 0.3136(2) 0.0341(7) Uani 1 1 d . . . . .
F23 F 0.7134(4) 0.3360(3) 0.25787(19) 0.0317(7) Uani 1 1 d . . . . .
H11W H 0.669690 0.486341 0.575994 0.038 Uiso 1 1 d . U . . .
H12W H 0.664989 0.585304 0.615973 0.038 Uiso 1 1 d . U . . .
H22W H 0.487481 0.548827 0.834846 0.038 Uiso 1 1 d . U . . .
H21W H 0.440595 0.448050 0.821476 0.038 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.938(4) . ?
Cu1 N1 1.977(3) . ?
Cu1 N2 2.048(3) . ?
Cu1 O1 2.071(3) . ?
Cu1 O2 2.125(3) . ?
N1 C1 1.322(6) . ?
N1 C5 1.367(6) . ?
N2 C6 1.285(5) . ?
N2 C7 1.422(5) . ?
N3 C13 1.308(5) . ?
N3 C19 1.417(5) . ?
N4 C13 1.365(5) . ?
N4 C14 1.383(5) . ?
N4 H4 0.8800 . ?
O1 H11W 0.690(3) . ?
O1 H12W 0.795(3) . ?
O2 H22W 0.731(3) . ?
O2 H21W 0.638(3) . ?
C1 C2 1.398(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.454(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(6) . ?
C7 C12 1.415(6) . ?
C8 C9 1.373(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.469(5) . ?
C14 C19 1.387(6) . ?
C14 C15 1.397(6) . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C20 F13 1.330(5) . ?
C20 F11 1.334(5) . ?
C20 F12 1.339(5) . ?
C20 S1 1.821(4) . ?
O11 S1 1.445(3) . ?
O12 S1 1.452(3) . ?
O13 S1 1.447(3) . ?
C21 F23 1.324(5) . ?
C21 F21 1.333(5) . ?
C21 F22 1.336(5) . ?
C21 S2 1.818(4) . ?
O21 S2 1.447(3) . ?
O22 S2 1.443(3) . ?
O23 S2 1.446(3) . ?

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
N3 Cu1 N1 173.08(15) . . ?
N3 Cu1 N2 92.54(14) . . ?
N1 Cu1 N2 81.74(14) . . ?
N3 Cu1 O1 94.25(14) . . ?
N1 Cu1 O1 92.39(14) . . ?
N2 Cu1 O1 128.97(13) . . ?
N3 Cu1 O2 89.72(13) . . ?
N1 Cu1 O2 90.75(13) . . ?
N2 Cu1 O2 128.08(12) . . ?
O1 Cu1 O2 102.49(12) . . ?
C1 N1 C5 119.1(4) . . ?
C1 N1 Cu1 127.9(3) . . ?
C5 N1 Cu1 112.8(3) . . ?
C6 N2 C7 120.8(3) . . ?
C6 N2 Cu1 111.5(3) . . ?
C7 N2 Cu1 127.1(3) . . ?
C13 N3 C19 108.5(3) . . ?
C13 N3 Cu1 125.9(3) . . ?
C19 N3 Cu1 125.6(3) . . ?
C13 N4 C14 108.1(3) . . ?
C13 N4 H4 126.0 . . ?
C14 N4 H4 126.0 . . ?
Cu1 O1 H11W 117.1(3) . . ?
Cu1 O1 H12W 129.3(3) . . ?
H11W O1 H12W 107.2(4) . . ?
Cu1 O2 H22W 115.1(3) . . ?
Cu1 O2 H21W 105.0(3) . . ?
H22W O2 H21W 115.6(4) . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 123.4(4) . . ?
N2 C6 C5 118.3(4) . . ?
N2 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C12 118.6(4) . . ?
C8 C7 N2 120.9(4) . . ?
C12 C7 N2 120.5(3) . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 122.1(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.4(4) . . ?
C11 C12 C13 117.4(4) . . ?
C7 C12 C13 124.3(4) . . ?
N3 C13 N4 110.1(3) . . ?
N3 C13 C12 129.3(4) . . ?
N4 C13 C12 120.5(3) . . ?
N4 C14 C19 107.0(4) . . ?
N4 C14 C15 130.6(4) . . ?
C19 C14 C15 122.4(4) . . ?
C16 C15 C14 117.0(4) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 117.4(4) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C18 C19 C14 120.8(4) . . ?
C18 C19 N3 132.9(4) . . ?
C14 C19 N3 106.4(4) . . ?
F13 C20 F11 108.3(4) . . ?
F13 C20 F12 107.7(3) . . ?
F11 C20 F12 107.2(3) . . ?
F13 C20 S1 110.9(3) . . ?
F11 C20 S1 112.0(3) . . ?
F12 C20 S1 110.5(3) . . ?
O11 S1 O13 115.01(19) . . ?
O11 S1 O12 113.8(2) . . ?
O13 S1 O12 115.8(2) . . ?
O11 S1 C20 103.35(19) . . ?
O13 S1 C20 103.10(19) . . ?
O12 S1 C20 103.52(19) . . ?
F23 C21 F21 108.1(4) . . ?
F23 C21 F22 108.0(4) . . ?
F21 C21 F22 107.6(4) . . ?
F23 C21 S2 111.3(3) . . ?
F21 C21 S2 111.3(3) . . ?
F22 C21 S2 110.4(3) . . ?
O22 S2 O23 114.87(18) . . ?
O22 S2 O21 115.25(18) . . ?
O23 S2 O21 114.74(18) . . ?
O22 S2 C21 102.8(2) . . ?
O23 S2 C21 103.34(18) . . ?
O21 S2 C21 103.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.0(6) . . . . ?
Cu1 N1 C1 C2 173.0(3) . . . . ?
N1 C1 C2 C3 0.2(6) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C1 N1 C5 C4 1.2(6) . . . . ?
Cu1 N1 C5 C4 -173.7(3) . . . . ?
C1 N1 C5 C6 -178.5(4) . . . . ?
Cu1 N1 C5 C6 6.7(4) . . . . ?
C3 C4 C5 N1 -0.6(6) . . . . ?
C3 C4 C5 C6 179.1(4) . . . . ?
C7 N2 C6 C5 179.0(3) . . . . ?
Cu1 N2 C6 C5 -8.3(4) . . . . ?
N1 C5 C6 N2 1.3(5) . . . . ?
C4 C5 C6 N2 -178.3(4) . . . . ?
C6 N2 C7 C8 -14.7(6) . . . . ?
Cu1 N2 C7 C8 173.8(3) . . . . ?
C6 N2 C7 C12 166.7(4) . . . . ?
Cu1 N2 C7 C12 -4.7(5) . . . . ?
C12 C7 C8 C9 -1.5(6) . . . . ?
N2 C7 C8 C9 179.9(4) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C10 C11 C12 C7 0.7(6) . . . . ?
C10 C11 C12 C13 -179.0(4) . . . . ?
C8 C7 C12 C11 0.7(6) . . . . ?
N2 C7 C12 C11 179.2(4) . . . . ?
C8 C7 C12 C13 -179.7(4) . . . . ?
N2 C7 C12 C13 -1.1(6) . . . . ?
C19 N3 C13 N4 -0.4(4) . . . . ?
Cu1 N3 C13 N4 175.5(3) . . . . ?
C19 N3 C13 C12 180.0(4) . . . . ?
Cu1 N3 C13 C12 -4.1(6) . . . . ?
C14 N4 C13 N3 1.0(4) . . . . ?
C14 N4 C13 C12 -179.3(3) . . . . ?
C11 C12 C13 N3 -174.3(4) . . . . ?
C7 C12 C13 N3 6.1(7) . . . . ?
C11 C12 C13 N4 6.2(5) . . . . ?
C7 C12 C13 N4 -173.5(4) . . . . ?
C13 N4 C14 C19 -1.2(4) . . . . ?
C13 N4 C14 C15 179.4(4) . . . . ?
N4 C14 C15 C16 179.5(4) . . . . ?
C19 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C14 0.2(6) . . . . ?
C17 C18 C19 N3 179.2(4) . . . . ?
N4 C14 C19 C18 -179.8(4) . . . . ?
C15 C14 C19 C18 -0.3(6) . . . . ?
N4 C14 C19 N3 0.9(4) . . . . ?
C15 C14 C19 N3 -179.6(4) . . . . ?
C13 N3 C19 C18 -179.5(4) . . . . ?
Cu1 N3 C19 C18 4.5(7) . . . . ?
C13 N3 C19 C14 -0.3(4) . . . . ?
Cu1 N3 C19 C14 -176.3(3) . . . . ?
F13 C20 S1 O11 -56.2(3) . . . . ?
F11 C20 S1 O11 -177.3(3) . . . . ?
F12 C20 S1 O11 63.2(3) . . . . ?
F13 C20 S1 O13 63.9(3) . . . . ?
F11 C20 S1 O13 -57.2(3) . . . . ?
F12 C20 S1 O13 -176.7(3) . . . . ?
F13 C20 S1 O12 -175.1(3) . . . . ?
F11 C20 S1 O12 63.8(3) . . . . ?
F12 C20 S1 O12 -55.7(3) . . . . ?
F23 C21 S2 O22 -61.6(4) . . . . ?
F21 C21 S2 O22 177.8(3) . . . . ?
F22 C21 S2 O22 58.3(3) . . . . ?
F23 C21 S2 O23 178.6(3) . . . . ?
F21 C21 S2 O23 58.0(3) . . . . ?
F22 C21 S2 O23 -61.5(3) . . . . ?
F23 C21 S2 O21 58.7(4) . . . . ?
F21 C21 S2 O21 -62.0(3) . . . . ?
F22 C21 S2 O21 178.6(3) . . . . ?

_refine_diff_density_max         5.218
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.123


_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
