# 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. 
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data_cucl(dpasme)
_database_code_depnum_ccdc_archive 'CCDC 2258225'
loop_
_audit_author_name
_audit_author_address
'Paul Griffin'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2023-04-22 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        CuCl(dpaSMe)
_chemical_formula_moiety         'C19 H19 Cl Cu N3 S, C0.5 H Cl'
_chemical_formula_sum            'C19.50 H20 Cl2 Cu N3 S'
_chemical_formula_weight         462.88
_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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.8518(5)
_cell_length_b                   13.7158(4)
_cell_length_c                   17.8744(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.7470(10)
_cell_angle_gamma                90
_cell_volume                     4013.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29133
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.517
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.8401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0450
1.00 0.00 0.00 0.0490
-1.00 0.00 2.00 0.0560
1.00 0.00 -2.00 0.0580
-1.00 -2.00 2.00 0.1650
1.00 2.00 -2.00 0.1670
1.00 0.00 1.00 0.0650
-1.00 0.00 -1.00 0.0570

_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.892
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                5670
_reflns_number_total             6126
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+4.2086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H20A(0.5) H20B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
Cu01 Cu 0.45124(2) 0.32972(2) 0.69090(2) 0.01349(4) Uani 1 1 d . . . . .
Cl1 Cl 0.35727(2) 0.21343(2) 0.63277(2) 0.01617(5) Uani 1 1 d . . . . .
S1 S 0.58191(2) 0.25927(2) 0.71441(2) 0.01352(5) Uani 1 1 d . . . . .
N1 N 0.43854(6) 0.34821(7) 0.80342(5) 0.01346(16) Uani 1 1 d . . . . .
N2 N 0.56189(5) 0.45584(7) 0.75949(5) 0.01211(16) Uani 1 1 d . . . . .
N3 N 0.43788(6) 0.44904(7) 0.62084(5) 0.01324(16) Uani 1 1 d . . . . .
C1 C 0.37376(7) 0.30626(8) 0.82311(6) 0.01557(19) Uani 1 1 d . . . . .
H1 H 0.3311 0.2810 0.7832 0.019 Uiso 1 1 calc R U . . .
C2 C 0.36630(7) 0.29820(9) 0.89830(7) 0.0183(2) Uani 1 1 d . . . . .
H2 H 0.3200 0.2674 0.9096 0.022 Uiso 1 1 calc R U . . .
C3 C 0.42816(7) 0.33619(9) 0.95692(7) 0.0195(2) Uani 1 1 d . . . . .
H3 H 0.4257 0.3306 1.0093 0.023 Uiso 1 1 calc R U . . .
C4 C 0.49353(7) 0.38243(9) 0.93726(6) 0.0166(2) Uani 1 1 d . . . . .
H4 H 0.5355 0.4110 0.9761 0.020 Uiso 1 1 calc R U . . .
C5 C 0.49741(6) 0.38690(8) 0.86013(6) 0.01312(18) Uani 1 1 d . . . . .
C6 C 0.57211(7) 0.43305(8) 0.84082(6) 0.01467(19) Uani 1 1 d . . . . .
H6A H 0.5855 0.4938 0.8710 0.018 Uiso 1 1 calc R U . . .
H6B H 0.6190 0.3881 0.8569 0.018 Uiso 1 1 calc R U . . .
C7 C 0.51060(7) 0.54058(8) 0.73279(6) 0.01373(18) Uani 1 1 d . . . . .
H7A H 0.5440 0.6006 0.7440 0.016 Uiso 1 1 calc R U . . .
H7B H 0.4667 0.5444 0.7610 0.016 Uiso 1 1 calc R U . . .
C8 C 0.47284(6) 0.53469(8) 0.64721(6) 0.01278(18) Uani 1 1 d . . . . .
C9 C 0.47014(7) 0.61531(8) 0.59971(7) 0.0186(2) Uani 1 1 d . . . . .
H9 H 0.4956 0.6747 0.6197 0.022 Uiso 1 1 calc R U . . .
C10 C 0.42961(8) 0.60789(10) 0.52251(7) 0.0246(2) Uani 1 1 d . . . . .
H10 H 0.4273 0.6620 0.4889 0.029 Uiso 1 1 calc R U . . .
C11 C 0.39265(8) 0.52048(10) 0.49524(7) 0.0233(2) Uani 1 1 d . . . . .
H11 H 0.3642 0.5137 0.4429 0.028 Uiso 1 1 calc R U . . .
C12 C 0.39818(7) 0.44305(9) 0.54614(6) 0.0176(2) Uani 1 1 d . . . . .
H12 H 0.3728 0.3831 0.5274 0.021 Uiso 1 1 calc R U . . .
C13 C 0.63360(6) 0.44637(8) 0.73061(6) 0.01249(18) Uani 1 1 d . . . . .
C14 C 0.68476(7) 0.52445(8) 0.72497(6) 0.0159(2) Uani 1 1 d . . . . .
H14 H 0.6734 0.5873 0.7422 0.019 Uiso 1 1 calc R U . . .
C15 C 0.75267(7) 0.51068(9) 0.69411(7) 0.0181(2) Uani 1 1 d . . . . .
H15 H 0.7870 0.5642 0.6896 0.022 Uiso 1 1 calc R U . . .
C16 C 0.76989(7) 0.41831(9) 0.66995(7) 0.0182(2) Uani 1 1 d . . . . .
H16 H 0.8161 0.4091 0.6489 0.022 Uiso 1 1 calc R U . . .
C17 C 0.72014(7) 0.33937(8) 0.67631(6) 0.0162(2) Uani 1 1 d . . . . .
H17 H 0.7331 0.2762 0.6609 0.019 Uiso 1 1 calc R U . . .
C18 C 0.65102(6) 0.35329(8) 0.70555(6) 0.01318(18) Uani 1 1 d . . . . .
C19 C 0.60039(8) 0.16943(8) 0.64713(7) 0.0193(2) Uani 1 1 d . . . . .
H19A H 0.5532 0.1257 0.6329 0.029 Uiso 1 1 calc R U . . .
H19B H 0.6492 0.1315 0.6709 0.029 Uiso 1 1 calc R U . . .
H19C H 0.6089 0.2021 0.6009 0.029 Uiso 1 1 calc R U . . .
Cl2 Cl 0.70761(2) 0.03427(3) 0.56185(2) 0.02728(7) Uani 1 1 d . . . . .
C20 C 0.7500 -0.03936(12) 0.5000 0.0187(3) Uani 1 2 d S T P . .
H20A H 0.7070 -0.0817 0.4689 0.022 Uiso 0.5 1 calc R U P . .
H20B H 0.7930 -0.0817 0.5311 0.022 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 Cl1 2.3128(3) . ?
Cu01 S1 2.3493(3) . ?
Cu01 N1 2.0880(9) . ?
Cu01 N3 2.0404(9) . ?
S1 C18 1.7697(11) . ?
S1 C19 1.7999(12) . ?
N1 C1 1.3525(14) . ?
N1 C5 1.3473(14) . ?
N2 C6 1.4566(13) . ?
N2 C7 1.4592(14) . ?
N2 C13 1.4283(13) . ?
N3 C8 1.3481(14) . ?
N3 C12 1.3464(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.3837(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3917(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3868(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3970(14) . ?
C5 C6 1.5202(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5130(15) . ?
C8 C9 1.3883(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3904(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3851(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3870(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.3935(15) . ?
C13 C18 1.4068(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.3963(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.3911(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.3905(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3984(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cl2 C20 1.7686(10) . ?
C20 Cl2 1.7686(10) 2_656 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu01 S1 108.022(11) . . ?
N1 Cu01 Cl1 107.49(3) . . ?
N1 Cu01 S1 100.60(3) . . ?
N3 Cu01 Cl1 108.27(3) . . ?
N3 Cu01 S1 113.68(3) . . ?
N3 Cu01 N1 118.17(4) . . ?
C18 S1 Cu01 107.04(4) . . ?
C18 S1 C19 102.54(5) . . ?
C19 S1 Cu01 117.75(4) . . ?
C1 N1 Cu01 118.21(7) . . ?
C5 N1 Cu01 123.15(7) . . ?
C5 N1 C1 117.87(9) . . ?
C6 N2 C7 114.69(9) . . ?
C13 N2 C6 115.56(8) . . ?
C13 N2 C7 116.14(9) . . ?
C8 N3 Cu01 120.61(7) . . ?
C12 N3 Cu01 121.07(8) . . ?
C12 N3 C8 118.21(10) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.50(10) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.47(11) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.58(10) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.76(10) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.76(10) . . ?
N1 C5 C6 119.64(9) . . ?
C4 C5 C6 118.54(9) . . ?
N2 C6 C5 114.08(9) . . ?
N2 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
N2 C7 C8 111.24(8) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N3 C8 C7 116.35(9) . . ?
N3 C8 C9 122.16(10) . . ?
C9 C8 C7 121.38(10) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.05(11) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.10(11) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.52(11) . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 122.95(11) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C14 C13 N2 123.19(10) . . ?
C14 C13 C18 119.66(10) . . ?
C18 C13 N2 117.14(9) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.26(10) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.79(11) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.63(11) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.74(11) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 S1 116.18(8) . . ?
C17 C18 S1 123.93(9) . . ?
C17 C18 C13 119.89(10) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl2 C20 Cl2 110.35(9) . 2_656 ?
Cl2 C20 H20A 109.6 . . ?
Cl2 C20 H20A 109.6 2_656 . ?
Cl2 C20 H20B 109.6 . . ?
Cl2 C20 H20B 109.6 2_656 . ?
H20A C20 H20B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 S1 C18 C13 34.96(9) . . . . ?
Cu01 S1 C18 C17 -145.56(9) . . . . ?
Cu01 N1 C1 C2 167.98(9) . . . . ?
Cu01 N1 C5 C4 -168.26(8) . . . . ?
Cu01 N1 C5 C6 9.08(14) . . . . ?
Cu01 N3 C8 C7 -8.76(13) . . . . ?
Cu01 N3 C8 C9 175.14(8) . . . . ?
Cu01 N3 C12 C11 -175.34(10) . . . . ?
N1 C1 C2 C3 0.79(18) . . . . ?
N1 C5 C6 N2 16.86(14) . . . . ?
N2 C7 C8 N3 47.44(13) . . . . ?
N2 C7 C8 C9 -136.42(11) . . . . ?
N2 C13 C14 C15 -178.13(10) . . . . ?
N2 C13 C18 S1 -0.81(12) . . . . ?
N2 C13 C18 C17 179.68(9) . . . . ?
N3 C8 C9 C10 0.47(18) . . . . ?
C1 N1 C5 C4 1.49(16) . . . . ?
C1 N1 C5 C6 178.83(10) . . . . ?
C1 C2 C3 C4 1.49(17) . . . . ?
C2 C3 C4 C5 -2.22(17) . . . . ?
C3 C4 C5 N1 0.74(17) . . . . ?
C3 C4 C5 C6 -176.63(11) . . . . ?
C4 C5 C6 N2 -165.72(10) . . . . ?
C5 N1 C1 C2 -2.28(17) . . . . ?
C6 N2 C7 C8 -155.07(9) . . . . ?
C6 N2 C13 C14 -95.51(12) . . . . ?
C6 N2 C13 C18 85.86(11) . . . . ?
C7 N2 C6 C5 74.43(12) . . . . ?
C7 N2 C13 C14 43.12(14) . . . . ?
C7 N2 C13 C18 -135.51(10) . . . . ?
C7 C8 C9 C10 -175.44(11) . . . . ?
C8 N3 C12 C11 0.84(17) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 N3 0.0(2) . . . . ?
C12 N3 C8 C7 175.05(10) . . . . ?
C12 N3 C8 C9 -1.06(16) . . . . ?
C13 N2 C6 C5 -146.34(9) . . . . ?
C13 N2 C7 C8 65.94(12) . . . . ?
C13 C14 C15 C16 -0.93(17) . . . . ?
C14 C13 C18 S1 -179.49(8) . . . . ?
C14 C13 C18 C17 1.00(15) . . . . ?
C14 C15 C16 C17 -0.08(17) . . . . ?
C15 C16 C17 C18 1.54(17) . . . . ?
C16 C17 C18 S1 178.54(9) . . . . ?
C16 C17 C18 C13 -1.99(16) . . . . ?
C18 C13 C14 C15 0.46(16) . . . . ?
C19 S1 C18 C13 159.51(8) . . . . ?
C19 S1 C18 C17 -21.01(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_[cucl(dpasme)]pf6_bluecrystals
_database_code_depnum_ccdc_archive 'CCDC 2258226'
loop_
_audit_author_name
_audit_author_address
'Paul Griffin'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2023-04-22 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[CuCl(dpaSMe)]PF6'
_chemical_formula_moiety         
'C19 H19 Cl Cu N3 S, 0.25(C Cl2), 1.5(C H2 Cl2), F6 P'
_chemical_formula_sum            'C20.75 H22 Cl4.50 Cu F6 N3 P S'
_chemical_formula_weight         713.51
_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'
P P 0.1023 0.0942 '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                   11.4469(5)
_cell_length_b                   14.3440(7)
_cell_length_c                   19.0859(9)
_cell_angle_alpha                69.367(2)
_cell_angle_beta                 88.157(2)
_cell_angle_gamma                73.3880(10)
_cell_volume                     2802.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40044
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1106 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.8611.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.1730
0.00 0.00 -1.00 0.1660
-1.00 -1.00 -1.00 0.1540
1.00 1.00 1.00 0.1620
0.00 1.00 1.00 0.1170
0.00 -1.00 -1.00 0.0790
-1.00 1.00 1.00 0.0980
1.00 -1.00 -1.00 0.0720
1.00 -1.00 1.00 0.1180
-1.00 1.00 -1.00 0.1590
0.00 1.00 0.00 0.1540
0.00 -1.00 0.00 0.1100
-1.00 -1.00 1.00 0.1160
1.00 1.00 -1.00 0.1380

_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.196
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81376
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                11377
_reflns_number_total             12905
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.131
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.049
_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)+(0.1089P)²+5.0434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1679
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F13)=Sof(F16)=Sof(F17)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F12)=Sof(F14)=Sof(F15)=Sof(F18)=FVAR(1)
 Fixed Sof: C20(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C26(H26A,H26B), C27(H27A,H27B), C01X(H01A,H01B),
 C022(H02C,H02D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C39(H39B,H39A,H39C)
;
_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
Cu1 Cu 0.98504(3) 0.64520(3) -0.03517(2) 0.02112(11) Uani 1 1 d . . . . .
Cl1 Cl 1.14159(7) 0.51410(6) -0.04894(5) 0.02659(17) Uani 1 1 d . . . . .
S1 S 1.07044(7) 0.79949(6) -0.10564(5) 0.02367(17) Uani 1 1 d . . . . .
N1 N 1.0424(3) 0.6303(2) 0.06660(16) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.8365(2) 0.75972(19) -0.01979(14) 0.0189(5) Uani 1 1 d . . . . .
N3 N 0.8832(2) 0.6780(2) -0.12881(15) 0.0214(5) Uani 1 1 d . . . . .
C1 C 1.1573(3) 0.5821(3) 0.0995(2) 0.0318(7) Uani 1 1 d . . . . .
H1 H 1.2162 0.5432 0.0763 0.038 Uiso 1 1 calc R U . . .
C2 C 1.1910(4) 0.5883(3) 0.1666(2) 0.0382(9) Uani 1 1 d . . . . .
H2 H 1.2718 0.5531 0.1894 0.046 Uiso 1 1 calc R U . . .
C3 C 1.1063(4) 0.6457(3) 0.2001(2) 0.0359(8) Uani 1 1 d . . . . .
H3 H 1.1284 0.6516 0.2456 0.043 Uiso 1 1 calc R U . . .
C4 C 0.9880(4) 0.6952(3) 0.16617(19) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.9282 0.7355 0.1880 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9594(3) 0.6845(2) 0.10019(18) 0.0241(6) Uani 1 1 d . . . . .
C6 C 0.8305(3) 0.7268(2) 0.06345(17) 0.0219(6) Uani 1 1 d . . . . .
H6A H 0.7880 0.6725 0.0813 0.026 Uiso 1 1 calc R U . . .
H6B H 0.7842 0.7871 0.0769 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7290(3) 0.7508(2) -0.05757(18) 0.0217(6) Uani 1 1 d . . . . .
H7A H 0.7015 0.6921 -0.0238 0.026 Uiso 1 1 calc R U . . .
H7B H 0.6603 0.8156 -0.0687 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7654(3) 0.7329(2) -0.12923(17) 0.0211(6) Uani 1 1 d . . . . .
C9 C 0.6833(3) 0.7664(3) -0.19130(19) 0.0259(6) Uani 1 1 d . . . . .
H9 H 0.6005 0.8043 -0.1907 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7248(3) 0.7435(3) -0.2542(2) 0.0324(7) Uani 1 1 d . . . . .
H10 H 0.6703 0.7652 -0.2972 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8465(3) 0.6887(3) -0.2540(2) 0.0312(7) Uani 1 1 d . . . . .
H11 H 0.8765 0.6735 -0.2969 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9231(3) 0.6568(3) -0.1902(2) 0.0274(7) Uani 1 1 d . . . . .
H12 H 1.0062 0.6188 -0.1896 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8456(3) 0.8676(2) -0.05030(16) 0.0198(6) Uani 1 1 d . . . . .
C14 C 0.7484(3) 0.9471(2) -0.04227(17) 0.0231(6) Uani 1 1 d . . . . .
H14 H 0.6770 0.9314 -0.0210 0.028 Uiso 1 1 calc R U . . .
C15 C 0.7544(3) 1.0485(3) -0.06493(19) 0.0282(7) Uani 1 1 d . . . . .
H15 H 0.6873 1.1020 -0.0595 0.034 Uiso 1 1 calc R U . . .
C16 C 0.8589(3) 1.0715(3) -0.0956(2) 0.0297(7) Uani 1 1 d . . . . .
H16 H 0.8644 1.1405 -0.1094 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9548(3) 0.9950(3) -0.10605(18) 0.0259(6) Uani 1 1 d . . . . .
H17 H 1.0249 1.0120 -0.1285 0.031 Uiso 1 1 calc R U . . .
C18 C 0.9495(3) 0.8921(2) -0.08367(17) 0.0210(6) Uani 1 1 d . . . . .
C19 C 1.2000(3) 0.7948(3) -0.0508(2) 0.0329(8) Uani 1 1 d . . . . .
H19A H 1.1884 0.7657 0.0028 0.049 Uiso 1 1 calc R U . . .
H19B H 1.2065 0.8654 -0.0633 0.049 Uiso 1 1 calc R U . . .
H19C H 1.2750 0.7508 -0.0623 0.049 Uiso 1 1 calc R U . . .
Cu2 Cu 0.86601(3) 0.04622(3) 0.54826(2) 0.01868(10) Uani 1 1 d . . . . .
Cl2 Cl 0.98643(7) -0.12004(6) 0.58186(4) 0.02455(16) Uani 1 1 d . . . . .
S2 S 0.71495(7) 0.01221(6) 0.65007(4) 0.02164(16) Uani 1 1 d . . . . .
N4 N 0.7504(2) 0.0382(2) 0.47591(15) 0.0206(5) Uani 1 1 d . . . . .
N5 N 0.7585(2) 0.2016(2) 0.51216(14) 0.0187(5) Uani 1 1 d . . . . .
N6 N 0.9656(2) 0.0942(2) 0.60387(15) 0.0219(5) Uani 1 1 d . . . . .
C21 C 0.7310(3) -0.0486(3) 0.47366(19) 0.0256(6) Uani 1 1 d . . . . .
H21 H 0.7772 -0.1142 0.5084 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6463(3) -0.0464(3) 0.4227(2) 0.0293(7) Uani 1 1 d . . . . .
H22 H 0.6343 -0.1090 0.4222 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5789(3) 0.0501(3) 0.3721(2) 0.0305(7) Uani 1 1 d . . . . .
H23 H 0.5209 0.0542 0.3358 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5972(3) 0.1404(3) 0.37483(19) 0.0267(7) Uani 1 1 d . . . . .
H24 H 0.5511 0.2067 0.3411 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6840(3) 0.1322(2) 0.42776(17) 0.0210(6) Uani 1 1 d . . . . .
C26 C 0.7153(3) 0.2247(2) 0.43275(17) 0.0211(6) Uani 1 1 d . . . . .
H26A H 0.7802 0.2401 0.3990 0.025 Uiso 1 1 calc R U . . .
H26B H 0.6423 0.2866 0.4167 0.025 Uiso 1 1 calc R U . . .
C27 C 0.8455(3) 0.2612(2) 0.51583(18) 0.0212(6) Uani 1 1 d . . . . .
H27A H 0.7994 0.3283 0.5205 0.025 Uiso 1 1 calc R U . . .
H27B H 0.8882 0.2763 0.4690 0.025 Uiso 1 1 calc R U . . .
C28 C 0.9380(3) 0.1982(3) 0.58246(17) 0.0220(6) Uani 1 1 d . . . . .
C29 C 0.9974(3) 0.2452(3) 0.6163(2) 0.0285(7) Uani 1 1 d . . . . .
H29 H 0.9770 0.3189 0.6002 0.034 Uiso 1 1 calc R U . . .
C30 C 1.0878(3) 0.1819(3) 0.6742(2) 0.0327(8) Uani 1 1 d . . . . .
H30 H 1.1304 0.2121 0.6980 0.039 Uiso 1 1 calc R U . . .
C31 C 1.1147(3) 0.0742(3) 0.6968(2) 0.0317(7) Uani 1 1 d . . . . .
H31 H 1.1753 0.0298 0.7365 0.038 Uiso 1 1 calc R U . . .
C32 C 1.0517(3) 0.0327(3) 0.66059(18) 0.0258(6) Uani 1 1 d . . . . .
H32 H 1.0697 -0.0408 0.6761 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6249(3) 0.1453(2) 0.61721(17) 0.0213(6) Uani 1 1 d . . . . .
C34 C 0.6538(3) 0.2225(2) 0.55670(17) 0.0198(6) Uani 1 1 d . . . . .
C35 C 0.5774(3) 0.3255(3) 0.53551(18) 0.0240(6) Uani 1 1 d . . . . .
H35 H 0.5962 0.3788 0.4946 0.029 Uiso 1 1 calc R U . . .
C36 C 0.4749(3) 0.3503(3) 0.57375(19) 0.0273(7) Uani 1 1 d . . . . .
H36 H 0.4249 0.4205 0.5596 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4454(3) 0.2732(3) 0.63243(19) 0.0278(7) Uani 1 1 d . . . . .
H37 H 0.3741 0.2900 0.6578 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5201(3) 0.1710(3) 0.65421(18) 0.0248(6) Uani 1 1 d . . . . .
H38 H 0.4998 0.1181 0.6947 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7833(3) 0.0005(3) 0.73856(19) 0.0303(7) Uani 1 1 d . . . . .
H39B H 0.7201 0.0048 0.7741 0.045 Uiso 1 1 calc R U . . .
H39A H 0.8201 0.0570 0.7301 0.045 Uiso 1 1 calc R U . . .
H39C H 0.8466 -0.0668 0.7591 0.045 Uiso 1 1 calc R U . . .
Cl Cl 0.52066(13) 0.59236(13) -0.05694(10) 0.0749(4) Uani 1 1 d . . . A -1
C20 C 0.4362(11) 0.5368(11) 0.0035(8) 0.074(3) Uani 0.5 1 d . . P . .
Cl0B Cl 0.67197(11) 0.70390(8) 0.56937(6) 0.0463(3) Uani 1 1 d . . . . .
Cl08 Cl 0.70197(9) 0.48236(7) 0.60742(6) 0.0390(2) Uani 1 1 d . . . . .
C01X C 0.7634(4) 0.5861(3) 0.5608(3) 0.0388(9) Uani 1 1 d . . . . .
H01A H 0.7676 0.5951 0.5070 0.047 Uiso 1 1 calc R U . . .
H01B H 0.8475 0.5692 0.5825 0.047 Uiso 1 1 calc R U . . .
Cl0C Cl 0.53090(9) 0.43494(8) 0.25952(7) 0.0477(3) Uani 1 1 d . . . . .
Cl0E Cl 0.73979(14) 0.29010(10) 0.22486(7) 0.0644(4) Uani 1 1 d . . . . .
C022 C 0.6687(4) 0.4185(4) 0.2144(3) 0.0534(12) Uani 1 1 d . . . . .
H02C H 0.6510 0.4609 0.1602 0.064 Uiso 1 1 calc R U . . .
H02D H 0.7252 0.4447 0.2352 0.064 Uiso 1 1 calc R U . . .
Cl0D Cl 0.49068(11) 0.30712(8) 0.89258(6) 0.0456(2) Uani 1 1 d . . . . .
Cl09 Cl 0.63643(9) 0.28438(8) 0.76758(6) 0.0396(2) Uani 1 1 d . . . . .
C020 C 0.4931(4) 0.2892(4) 0.8052(3) 0.0425(9) Uani 1 1 d . . . . .
H02A H 0.497(5) 0.223(5) 0.816(3) 0.051 Uiso 1 1 d . U . . .
H02B H 0.431(5) 0.348(4) 0.771(3) 0.051 Uiso 1 1 d . U . . .
P1 P 0.38788(7) 0.01142(6) 0.85413(4) 0.02167(17) Uani 1 1 d . . . . .
F1 F 0.34341(18) 0.11113(17) 0.77757(12) 0.0339(5) Uani 1 1 d . . . . .
F2 F 0.4101(2) 0.08565(18) 0.89540(13) 0.0362(5) Uani 1 1 d . . . . .
F3 F 0.52617(17) -0.00691(18) 0.82995(12) 0.0330(5) Uani 1 1 d . . . . .
F4 F 0.43230(19) -0.08725(17) 0.93034(12) 0.0325(5) Uani 1 1 d . . . . .
F5 F 0.3665(2) -0.06228(19) 0.81229(14) 0.0393(5) Uani 1 1 d . . . . .
F6 F 0.24970(17) 0.03113(17) 0.87725(12) 0.0311(4) Uani 1 1 d . . . . .
P2 P 0.87102(8) 0.50778(8) 0.34851(6) 0.0346(2) Uani 1 1 d . . . . .
F7 F 0.8981(4) 0.3991(4) 0.3376(3) 0.0543(15) Uani 0.591(7) 1 d . . P B 1
F8 F 0.9365(4) 0.4427(4) 0.4356(2) 0.0422(12) Uani 0.591(7) 1 d . . P B 1
F9 F 0.8412(7) 0.6130(4) 0.3647(6) 0.057(3) Uani 0.409(7) 1 d . . P B 2
F10 F 0.8064(8) 0.5631(6) 0.2686(5) 0.050(2) Uani 0.409(7) 1 d . . P B 2
F11 F 0.9978(6) 0.5110(7) 0.3198(5) 0.043(2) Uani 0.409(7) 1 d . . P B 2
F12 F 0.7445(4) 0.4865(4) 0.3857(3) 0.0407(11) Uani 0.591(7) 1 d . . P B 1
F13 F 0.9116(7) 0.4811(7) 0.2704(5) 0.063(3) Uani 0.409(7) 1 d . . P B 2
F14 F 0.9850(5) 0.5588(5) 0.3323(3) 0.0417(12) Uani 0.591(7) 1 d . . P B 1
F15 F 0.8338(7) 0.5588(13) 0.4066(6) 0.133(5) Uani 0.591(7) 1 d . . P B 1
F16 F 0.9656(6) 0.4038(6) 0.3953(6) 0.066(3) Uani 0.409(7) 1 d . . P B 2
F17 F 0.7639(8) 0.4602(9) 0.3519(6) 0.067(3) Uani 0.409(7) 1 d . . P B 2
F18 F 0.7872(6) 0.6105(7) 0.2853(4) 0.073(2) Uani 0.591(7) 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2820(8) . ?
Cu1 S1 2.5917(9) . ?
Cu1 N1 1.990(3) . ?
Cu1 N2 2.095(3) . ?
Cu1 N3 2.000(3) . ?
S1 C18 1.778(3) . ?
S1 C19 1.814(4) . ?
N1 C1 1.353(4) . ?
N1 C5 1.345(5) . ?
N2 C6 1.495(4) . ?
N2 C7 1.504(4) . ?
N2 C13 1.482(4) . ?
N3 C8 1.351(4) . ?
N3 C12 1.346(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 C6 1.514(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(4) . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 C18 1.406(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cu2 Cl2 2.2579(8) . ?
Cu2 S2 2.5693(8) . ?
Cu2 N4 1.997(3) . ?
Cu2 N5 2.088(3) . ?
Cu2 N6 1.985(3) . ?
S2 C33 1.781(3) . ?
S2 C39 1.817(3) . ?
N4 C21 1.341(4) . ?
N4 C25 1.352(4) . ?
N5 C26 1.501(4) . ?
N5 C27 1.504(4) . ?
N5 C34 1.469(4) . ?
N6 C28 1.343(4) . ?
N6 C32 1.349(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(4) . ?
C25 C26 1.503(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.511(4) . ?
C28 C29 1.389(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(4) . ?
C33 C38 1.396(4) . ?
C34 C35 1.405(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(5) . ?
C38 H38 0.9500 . ?
C39 H39B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39C 0.9800 . ?
Cl C20 1.619(13) . ?
C20 C20 1.57(3) 2_665 ?
Cl0B C01X 1.775(4) . ?
Cl08 C01X 1.768(4) . ?
C01X H01A 0.9900 . ?
C01X H01B 0.9900 . ?
Cl0C C022 1.769(5) . ?
Cl0E C022 1.729(5) . ?
C022 H02C 0.9900 . ?
C022 H02D 0.9900 . ?
Cl0D C020 1.772(5) . ?
Cl09 C020 1.763(5) . ?
C020 H02A 0.88(6) . ?
C020 H02B 0.97(6) . ?
P1 F1 1.612(2) . ?
P1 F2 1.605(2) . ?
P1 F3 1.609(2) . ?
P1 F4 1.601(2) . ?
P1 F5 1.603(2) . ?
P1 F6 1.601(2) . ?
P2 F7 1.587(5) . ?
P2 F8 1.668(4) . ?
P2 F9 1.587(7) . ?
P2 F10 1.544(8) . ?
P2 F11 1.542(6) . ?
P2 F12 1.652(4) . ?
P2 F13 1.685(7) . ?
P2 F14 1.642(5) . ?
P2 F15 1.520(8) . ?
P2 F16 1.548(6) . ?
P2 F17 1.554(7) . ?
P2 F18 1.600(7) . ?
F8 F15 1.653(16) . ?
F10 F13 1.414(12) . ?
F11 F13 1.623(12) . ?

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 98.24(3) . . ?
N1 Cu1 Cl1 97.03(9) . . ?
N1 Cu1 S1 94.89(8) . . ?
N1 Cu1 N2 82.87(11) . . ?
N1 Cu1 N3 164.28(12) . . ?
N2 Cu1 Cl1 176.98(7) . . ?
N2 Cu1 S1 84.77(7) . . ?
N3 Cu1 Cl1 97.42(8) . . ?
N3 Cu1 S1 89.14(8) . . ?
N3 Cu1 N2 82.38(10) . . ?
C18 S1 Cu1 93.61(11) . . ?
C18 S1 C19 101.80(16) . . ?
C19 S1 Cu1 110.29(13) . . ?
C1 N1 Cu1 126.4(3) . . ?
C5 N1 Cu1 114.2(2) . . ?
C5 N1 C1 118.9(3) . . ?
C6 N2 Cu1 104.58(18) . . ?
C6 N2 C7 112.1(2) . . ?
C7 N2 Cu1 103.83(18) . . ?
C13 N2 Cu1 115.68(19) . . ?
C13 N2 C6 109.4(2) . . ?
C13 N2 C7 111.0(2) . . ?
C8 N3 Cu1 113.9(2) . . ?
C12 N3 Cu1 126.4(2) . . ?
C12 N3 C8 119.6(3) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(4) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 C6 115.2(3) . . ?
C4 C5 C6 122.3(3) . . ?
N2 C6 C5 108.8(2) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 N2 109.4(2) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
N3 C8 C7 115.7(3) . . ?
N3 C8 C9 121.5(3) . . ?
C9 C8 C7 122.8(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 121.8(3) . . ?
N3 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 N2 118.0(3) . . ?
C14 C13 C18 119.0(3) . . ?
C18 C13 N2 122.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 S1 122.3(2) . . ?
C17 C18 S1 118.1(2) . . ?
C17 C18 C13 119.5(3) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl2 Cu2 S2 96.73(3) . . ?
N4 Cu2 Cl2 96.77(8) . . ?
N4 Cu2 S2 89.38(8) . . ?
N4 Cu2 N5 82.45(10) . . ?
N5 Cu2 Cl2 177.20(7) . . ?
N5 Cu2 S2 85.96(7) . . ?
N6 Cu2 Cl2 97.17(8) . . ?
N6 Cu2 S2 94.98(8) . . ?
N6 Cu2 N4 164.79(11) . . ?
N6 Cu2 N5 83.34(10) . . ?
C33 S2 Cu2 92.74(10) . . ?
C33 S2 C39 100.86(16) . . ?
C39 S2 Cu2 109.18(12) . . ?
C21 N4 Cu2 126.6(2) . . ?
C21 N4 C25 119.6(3) . . ?
C25 N4 Cu2 113.7(2) . . ?
C26 N5 Cu2 104.05(18) . . ?
C26 N5 C27 111.9(2) . . ?
C27 N5 Cu2 104.51(17) . . ?
C34 N5 Cu2 114.58(18) . . ?
C34 N5 C26 110.4(2) . . ?
C34 N5 C27 111.2(2) . . ?
C28 N6 Cu2 114.1(2) . . ?
C28 N6 C32 119.7(3) . . ?
C32 N6 Cu2 126.2(2) . . ?
N4 C21 H21 118.8 . . ?
N4 C21 C22 122.5(3) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2(3) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
N4 C25 C24 121.0(3) . . ?
N4 C25 C26 115.8(3) . . ?
C24 C25 C26 123.2(3) . . ?
N5 C26 C25 109.5(2) . . ?
N5 C26 H26A 109.8 . . ?
N5 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
N5 C27 H27A 109.7 . . ?
N5 C27 H27B 109.7 . . ?
N5 C27 C28 110.0(2) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N6 C28 C27 116.2(3) . . ?
N6 C28 C29 121.8(3) . . ?
C29 C28 C27 121.8(3) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.7(3) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
N6 C32 C31 121.6(3) . . ?
N6 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 S2 123.1(2) . . ?
C38 C33 S2 117.0(2) . . ?
C38 C33 C34 119.8(3) . . ?
C33 C34 N5 123.5(3) . . ?
C33 C34 C35 118.8(3) . . ?
C35 C34 N5 117.6(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
S2 C39 H39B 109.5 . . ?
S2 C39 H39A 109.5 . . ?
S2 C39 H39C 109.5 . . ?
H39B C39 H39A 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
C20 C20 Cl 64.4(9) 2_665 . ?
Cl0B C01X H01A 109.5 . . ?
Cl0B C01X H01B 109.5 . . ?
Cl08 C01X Cl0B 110.8(2) . . ?
Cl08 C01X H01A 109.5 . . ?
Cl08 C01X H01B 109.5 . . ?
H01A C01X H01B 108.1 . . ?
Cl0C C022 H02C 109.0 . . ?
Cl0C C022 H02D 109.0 . . ?
Cl0E C022 Cl0C 112.9(3) . . ?
Cl0E C022 H02C 109.0 . . ?
Cl0E C022 H02D 109.0 . . ?
H02C C022 H02D 107.8 . . ?
Cl0D C020 H02A 105(4) . . ?
Cl0D C020 H02B 107(3) . . ?
Cl09 C020 Cl0D 111.7(2) . . ?
Cl09 C020 H02A 98(4) . . ?
Cl09 C020 H02B 109(3) . . ?
H02A C020 H02B 125(5) . . ?
F2 P1 F1 89.67(13) . . ?
F2 P1 F3 89.75(12) . . ?
F3 P1 F1 89.69(11) . . ?
F4 P1 F1 179.72(14) . . ?
F4 P1 F2 90.06(13) . . ?
F4 P1 F3 90.25(11) . . ?
F4 P1 F5 90.27(13) . . ?
F4 P1 F6 90.52(11) . . ?
F5 P1 F1 90.00(13) . . ?
F5 P1 F2 179.44(14) . . ?
F5 P1 F3 89.80(13) . . ?
F6 P1 F1 89.54(11) . . ?
F6 P1 F2 90.15(12) . . ?
F6 P1 F3 179.22(13) . . ?
F6 P1 F5 90.30(13) . . ?
F7 P2 F8 88.0(3) . . ?
F7 P2 F12 86.8(3) . . ?
F7 P2 F14 114.6(3) . . ?
F7 P2 F18 119.2(4) . . ?
F9 P2 F13 131.5(5) . . ?
F10 P2 F9 93.1(5) . . ?
F10 P2 F13 51.7(5) . . ?
F10 P2 F16 139.2(7) . . ?
F10 P2 F17 76.1(5) . . ?
F11 P2 F9 95.6(5) . . ?
F11 P2 F10 92.8(5) . . ?
F11 P2 F13 60.2(5) . . ?
F11 P2 F16 72.1(4) . . ?
F11 P2 F17 146.1(7) . . ?
F12 P2 F8 85.3(3) . . ?
F14 P2 F8 86.2(2) . . ?
F14 P2 F12 156.6(3) . . ?
F15 P2 F7 141.9(7) . . ?
F15 P2 F8 62.3(6) . . ?
F15 P2 F12 68.6(5) . . ?
F15 P2 F14 88.2(5) . . ?
F15 P2 F18 89.6(6) . . ?
F16 P2 F9 125.2(6) . . ?
F16 P2 F13 88.9(5) . . ?
F16 P2 F17 95.3(5) . . ?
F17 P2 F9 116.7(6) . . ?
F17 P2 F13 88.9(5) . . ?
F18 P2 F8 151.6(5) . . ?
F18 P2 F12 88.1(3) . . ?
F18 P2 F14 89.2(4) . . ?
F15 F8 P2 54.5(3) . . ?
F13 F10 P2 69.3(5) . . ?
P2 F11 F13 64.3(4) . . ?
F10 F13 P2 59.0(5) . . ?
F10 F13 F11 94.5(6) . . ?
F11 F13 P2 55.5(3) . . ?
P2 F15 F8 63.3(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 C18 C13 -9.1(3) . . . . ?
Cu1 S1 C18 C17 176.0(2) . . . . ?
Cu1 N1 C1 C2 171.3(3) . . . . ?
Cu1 N1 C5 C4 -171.0(3) . . . . ?
Cu1 N1 C5 C6 13.0(3) . . . . ?
Cu1 N2 C6 C5 39.2(3) . . . . ?
Cu1 N2 C7 C8 -40.2(3) . . . . ?
Cu1 N2 C13 C14 179.3(2) . . . . ?
Cu1 N2 C13 C18 -3.6(4) . . . . ?
Cu1 N3 C8 C7 -5.4(3) . . . . ?
Cu1 N3 C8 C9 177.0(2) . . . . ?
Cu1 N3 C12 C11 -175.8(3) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
N1 C5 C6 N2 -36.5(4) . . . . ?
N2 C7 C8 N3 32.2(4) . . . . ?
N2 C7 C8 C9 -150.3(3) . . . . ?
N2 C13 C14 C15 175.6(3) . . . . ?
N2 C13 C18 S1 9.9(4) . . . . ?
N2 C13 C18 C17 -175.2(3) . . . . ?
N3 C8 C9 C10 -0.7(5) . . . . ?
C1 N1 C5 C4 1.7(5) . . . . ?
C1 N1 C5 C6 -174.2(3) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 N1 -1.6(5) . . . . ?
C3 C4 C5 C6 174.1(3) . . . . ?
C4 C5 C6 N2 147.5(3) . . . . ?
C5 N1 C1 C2 -0.5(5) . . . . ?
C6 N2 C7 C8 -152.5(2) . . . . ?
C6 N2 C13 C14 -62.9(3) . . . . ?
C6 N2 C13 C18 114.2(3) . . . . ?
C7 N2 C6 C5 151.1(3) . . . . ?
C7 N2 C13 C14 61.3(3) . . . . ?
C7 N2 C13 C18 -121.6(3) . . . . ?
C7 C8 C9 C10 -178.1(3) . . . . ?
C8 N3 C12 C11 -0.6(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C10 C11 C12 N3 -0.5(6) . . . . ?
C12 N3 C8 C7 178.8(3) . . . . ?
C12 N3 C8 C9 1.2(5) . . . . ?
C13 N2 C6 C5 -85.3(3) . . . . ?
C13 N2 C7 C8 84.8(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 C18 S1 -173.0(2) . . . . ?
C14 C13 C18 C17 1.9(4) . . . . ?
C14 C15 C16 C17 2.3(5) . . . . ?
C15 C16 C17 C18 -2.0(5) . . . . ?
C16 C17 C18 S1 175.0(3) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C18 C13 C14 C15 -1.6(5) . . . . ?
C19 S1 C18 C13 -120.6(3) . . . . ?
C19 S1 C18 C17 64.4(3) . . . . ?
Cu2 S2 C33 C34 -1.5(3) . . . . ?
Cu2 S2 C33 C38 177.7(2) . . . . ?
Cu2 N4 C21 C22 178.1(3) . . . . ?
Cu2 N4 C25 C24 -178.5(2) . . . . ?
Cu2 N4 C25 C26 4.7(3) . . . . ?
Cu2 N5 C26 C25 39.8(3) . . . . ?
Cu2 N5 C27 C28 -35.9(3) . . . . ?
Cu2 N5 C34 C33 -1.7(4) . . . . ?
Cu2 N5 C34 C35 -180.0(2) . . . . ?
Cu2 N6 C28 C27 -5.4(3) . . . . ?
Cu2 N6 C28 C29 179.0(2) . . . . ?
Cu2 N6 C32 C31 -178.7(3) . . . . ?
S2 C33 C34 N5 2.4(4) . . . . ?
S2 C33 C34 C35 -179.4(2) . . . . ?
S2 C33 C38 C37 179.5(2) . . . . ?
N4 C21 C22 C23 -0.1(6) . . . . ?
N4 C25 C26 N5 -31.4(4) . . . . ?
N5 C27 C28 N6 29.3(4) . . . . ?
N5 C27 C28 C29 -155.2(3) . . . . ?
N5 C34 C35 C36 178.2(3) . . . . ?
N6 C28 C29 C30 -0.3(5) . . . . ?
C21 N4 C25 C24 -1.2(5) . . . . ?
C21 N4 C25 C26 -178.0(3) . . . . ?
C21 C22 C23 C24 -0.9(6) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 N4 0.2(5) . . . . ?
C23 C24 C25 C26 176.8(3) . . . . ?
C24 C25 C26 N5 151.9(3) . . . . ?
C25 N4 C21 C22 1.1(5) . . . . ?
C26 N5 C27 C28 -147.8(2) . . . . ?
C26 N5 C34 C33 115.3(3) . . . . ?
C26 N5 C34 C35 -62.9(3) . . . . ?
C27 N5 C26 C25 152.0(2) . . . . ?
C27 N5 C34 C33 -119.9(3) . . . . ?
C27 N5 C34 C35 61.8(3) . . . . ?
C27 C28 C29 C30 -175.7(3) . . . . ?
C28 N6 C32 C31 -1.2(5) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C31 C32 N6 0.3(5) . . . . ?
C32 N6 C28 C27 176.8(3) . . . . ?
C32 N6 C28 C29 1.2(5) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 N5 C26 C25 -83.6(3) . . . . ?
C34 N5 C27 C28 88.2(3) . . . . ?
C34 C33 C38 C37 -1.3(5) . . . . ?
C34 C35 C36 C37 -1.3(5) . . . . ?
C35 C36 C37 C38 1.5(5) . . . . ?
C36 C37 C38 C33 -0.2(5) . . . . ?
C38 C33 C34 N5 -176.8(3) . . . . ?
C38 C33 C34 C35 1.4(4) . . . . ?
C39 S2 C33 C34 108.7(3) . . . . ?
C39 S2 C33 C38 -72.2(3) . . . . ?
P2 F10 F13 F11 -44.7(4) . . . . ?
P2 F11 F13 F10 47.0(5) . . . . ?
F7 P2 F8 F15 -155.2(6) . . . . ?
F7 P2 F15 F8 42.8(6) . . . . ?
F9 P2 F10 F13 143.4(5) . . . . ?
F9 P2 F11 F13 -135.4(6) . . . . ?
F9 P2 F13 F10 -52.6(7) . . . . ?
F9 P2 F13 F11 69.0(6) . . . . ?
F10 P2 F11 F13 -42.0(6) . . . . ?
F10 P2 F13 F11 121.7(6) . . . . ?
F11 P2 F10 F13 47.7(6) . . . . ?
F11 P2 F13 F10 -121.7(6) . . . . ?
F12 P2 F8 F15 -68.2(6) . . . . ?
F12 P2 F15 F8 96.1(5) . . . . ?
F14 P2 F8 F15 90.0(5) . . . . ?
F14 P2 F15 F8 -86.6(3) . . . . ?
F16 P2 F10 F13 -17.9(8) . . . . ?
F16 P2 F11 F13 99.3(6) . . . . ?
F16 P2 F13 F10 168.4(5) . . . . ?
F16 P2 F13 F11 -69.9(5) . . . . ?
F17 P2 F10 F13 -99.8(6) . . . . ?
F17 P2 F11 F13 27.1(9) . . . . ?
F17 P2 F13 F10 73.1(6) . . . . ?
F17 P2 F13 F11 -165.3(6) . . . . ?
F18 P2 F8 F15 8.8(9) . . . . ?
F18 P2 F15 F8 -175.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/pentane'
####################################################################### 
# 
# 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_[cucl(dpasme)]pf6_greencryst
_database_code_depnum_ccdc_archive 'CCDC 2258227'
loop_
_audit_author_name
_audit_author_address
'Paul Griffin'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2023-04-22 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[CuCl(dpaSMe)]PF6'
_chemical_formula_moiety         'C19 H19 Cl Cu N3 S, F6 P, H2 O'
_chemical_formula_sum            'C19 H21 Cl Cu F6 N3 O P S'
_chemical_formula_weight         583.41
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0079(3)
_cell_length_b                   18.5616(7)
_cell_length_c                   13.3009(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.2550(10)
_cell_angle_gamma                90
_cell_volume                     2222.20(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33170
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1336 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.7951.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0410
0.00 1.00 0.00 0.0200
1.00 0.00 1.00 0.1090
-1.00 -1.00 1.00 0.0890
1.00 1.00 -1.00 0.0820
-1.00 -1.00 -2.00 0.1050
-2.00 0.00 -1.00 0.0850

_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60578
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.480
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                4258
_reflns_number_total             4569
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.054
_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)+(0.0756P)²+4.4428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O(HA,HB)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
Cu1 Cu 0.36161(4) 0.30052(2) 0.61546(2) 0.01538(13) Uani 1 1 d . . . . .
Cl1 Cl 0.43397(8) 0.29281(4) 0.45784(5) 0.02368(18) Uani 1 1 d . . . . .
S1 S 0.56424(7) 0.22947(4) 0.68373(5) 0.02028(17) Uani 1 1 d . . . . .
N1 N 0.1872(2) 0.22642(12) 0.60472(17) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.2942(3) 0.30653(11) 0.76228(18) 0.0152(5) Uani 1 1 d . . . . .
N3 N 0.3320(3) 0.40818(12) 0.62094(17) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.1635(3) 0.17332(15) 0.5371(2) 0.0193(5) Uani 1 1 d . . . . .
H1 H 0.2250 0.1703 0.4809 0.023 Uiso 1 1 calc R U . . .
C2 C 0.0517(3) 0.12283(16) 0.5475(2) 0.0230(6) Uani 1 1 d . . . . .
H2 H 0.0377 0.0852 0.4996 0.028 Uiso 1 1 calc R U . . .
C3 C -0.0397(3) 0.12821(16) 0.6292(2) 0.0238(6) Uani 1 1 d . . . . .
H3 H -0.1165 0.0940 0.6382 0.029 Uiso 1 1 calc R U . . .
C4 C -0.0173(3) 0.18397(16) 0.6971(2) 0.0210(6) Uani 1 1 d . . . . .
H4 H -0.0797 0.1893 0.7525 0.025 Uiso 1 1 calc R U . . .
C5 C 0.0980(3) 0.23198(14) 0.6828(2) 0.0155(5) Uani 1 1 d . . . . .
C6 C 0.1299(3) 0.29597(14) 0.7498(2) 0.0167(5) Uani 1 1 d . . . . .
H6A H 0.0835 0.3396 0.7195 0.020 Uiso 1 1 calc R U . . .
H6B H 0.0871 0.2879 0.8163 0.020 Uiso 1 1 calc R U . . .
C7 C 0.3302(3) 0.38097(15) 0.7984(2) 0.0207(6) Uani 1 1 d . . . . .
H7A H 0.4334 0.3823 0.8268 0.025 Uiso 1 1 calc R U . . .
H7B H 0.2628 0.3944 0.8524 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3138(3) 0.43420(15) 0.7138(2) 0.0188(5) Uani 1 1 d . . . . .
C9 C 0.2924(4) 0.50691(16) 0.7314(2) 0.0243(6) Uani 1 1 d . . . . .
H9 H 0.2781 0.5241 0.7976 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2922(4) 0.55418(15) 0.6506(2) 0.0267(6) Uani 1 1 d . . . . .
H10 H 0.2788 0.6044 0.6608 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3117(3) 0.52736(16) 0.5548(2) 0.0250(6) Uani 1 1 d . . . . .
H11 H 0.3124 0.5589 0.4986 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3303(3) 0.45375(15) 0.5425(2) 0.0196(5) Uani 1 1 d . . . . .
H12 H 0.3421 0.4351 0.4767 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3637(3) 0.25339(14) 0.8314(2) 0.0156(5) Uani 1 1 d . . . . .
C14 C 0.3084(3) 0.24369(14) 0.9264(2) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.2264 0.2717 0.9465 0.021 Uiso 1 1 calc R U . . .
C15 C 0.3724(3) 0.19319(15) 0.9924(2) 0.0199(6) Uani 1 1 d . . . . .
H15 H 0.3333 0.1862 1.0570 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4938(3) 0.15316(16) 0.9633(2) 0.0227(6) Uani 1 1 d . . . . .
H16 H 0.5366 0.1180 1.0076 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5525(3) 0.16430(16) 0.8701(2) 0.0224(6) Uani 1 1 d . . . . .
H17 H 0.6374 0.1379 0.8514 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4874(3) 0.21434(15) 0.8031(2) 0.0178(5) Uani 1 1 d . . . . .
C19 C 0.5327(4) 0.14205(16) 0.6246(3) 0.0297(7) Uani 1 1 d . . . . .
H19A H 0.4279 0.1288 0.6289 0.045 Uiso 1 1 calc R U . . .
H19B H 0.5949 0.1057 0.6593 0.045 Uiso 1 1 calc R U . . .
H19C H 0.5584 0.1446 0.5538 0.045 Uiso 1 1 calc R U . . .
P1 P 0.78763(8) 0.44021(4) 0.76116(6) 0.02133(18) Uani 1 1 d . . . . .
F1 F 0.6533(2) 0.41454(13) 0.68714(17) 0.0412(5) Uani 1 1 d . . . . .
F2 F 0.6748(3) 0.45288(12) 0.84940(16) 0.0422(5) Uani 1 1 d . . . . .
F3 F 0.9233(3) 0.46569(15) 0.83352(18) 0.0507(6) Uani 1 1 d . . . . .
F4 F 0.9003(2) 0.42764(11) 0.67276(15) 0.0350(5) Uani 1 1 d . . . . .
F5 F 0.7611(3) 0.52120(10) 0.72475(17) 0.0397(5) Uani 1 1 d . . . . .
F6 F 0.8136(3) 0.35948(11) 0.79814(19) 0.0451(6) Uani 1 1 d . . . . .
O O 1.1727(8) 0.4828(5) 0.9646(5) 0.130(2) Uani 1 1 d G . . . .
HA H 1.0800 0.4794 0.9443 0.196 Uiso 1 1 d G U . . .
HB H 1.1695 0.4976 1.0265 0.196 Uiso 1 1 d G 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 Cl1 2.2245(7) . ?
Cu1 S1 2.4010(7) . ?
Cu1 N1 2.088(2) . ?
Cu1 N2 2.071(2) . ?
Cu1 N3 2.018(2) . ?
S1 C18 1.779(3) . ?
S1 C19 1.821(3) . ?
N1 C1 1.345(4) . ?
N1 C5 1.342(3) . ?
N2 C6 1.495(3) . ?
N2 C7 1.494(3) . ?
N2 C13 1.471(3) . ?
N3 C8 1.342(4) . ?
N3 C12 1.343(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 C6 1.506(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.501(4) . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C18 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
P1 F1 1.602(2) . ?
P1 F2 1.600(2) . ?
P1 F3 1.597(2) . ?
P1 F4 1.600(2) . ?
P1 F5 1.595(2) . ?
P1 F6 1.592(2) . ?
O HA 0.8700 . ?
O HB 0.8702 . ?

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 94.27(3) . . ?
N1 Cu1 Cl1 98.08(7) . . ?
N1 Cu1 S1 102.86(7) . . ?
N2 Cu1 Cl1 179.40(6) . . ?
N2 Cu1 S1 85.40(6) . . ?
N2 Cu1 N1 81.50(9) . . ?
N3 Cu1 Cl1 98.15(7) . . ?
N3 Cu1 S1 129.04(7) . . ?
N3 Cu1 N1 123.68(9) . . ?
N3 Cu1 N2 82.45(9) . . ?
C18 S1 Cu1 96.16(9) . . ?
C18 S1 C19 100.68(14) . . ?
C19 S1 Cu1 102.88(11) . . ?
C1 N1 Cu1 128.86(19) . . ?
C5 N1 Cu1 111.61(18) . . ?
C5 N1 C1 119.3(2) . . ?
C6 N2 Cu1 102.33(16) . . ?
C7 N2 Cu1 106.56(17) . . ?
C7 N2 C6 111.0(2) . . ?
C13 N2 Cu1 114.78(16) . . ?
C13 N2 C6 112.2(2) . . ?
C13 N2 C7 109.7(2) . . ?
C8 N3 Cu1 114.26(18) . . ?
C8 N3 C12 119.4(2) . . ?
C12 N3 Cu1 126.38(19) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 114.4(2) . . ?
C4 C5 C6 123.5(2) . . ?
N2 C6 C5 109.5(2) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 C8 110.7(2) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N3 C8 C7 116.2(2) . . ?
N3 C8 C9 122.0(3) . . ?
C9 C8 C7 121.7(3) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9(3) . . ?
C12 C11 H11 120.5 . . ?
N3 C12 C11 121.7(3) . . ?
N3 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 N2 119.7(2) . . ?
C14 C13 C18 119.9(2) . . ?
C18 C13 N2 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 S1 120.1(2) . . ?
C13 C18 C17 119.5(3) . . ?
C17 C18 S1 120.3(2) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F2 P1 F1 90.48(13) . . ?
F2 P1 F4 179.89(15) . . ?
F3 P1 F1 179.10(13) . . ?
F3 P1 F2 90.42(14) . . ?
F3 P1 F4 89.64(13) . . ?
F4 P1 F1 89.46(12) . . ?
F5 P1 F1 89.62(13) . . ?
F5 P1 F2 89.57(12) . . ?
F5 P1 F3 90.32(14) . . ?
F5 P1 F4 90.34(11) . . ?
F6 P1 F1 90.47(13) . . ?
F6 P1 F2 90.10(12) . . ?
F6 P1 F3 89.60(14) . . ?
F6 P1 F4 90.00(12) . . ?
F6 P1 F5 179.65(13) . . ?
HA O HB 104.4 . . ?

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 C18 C13 -11.8(2) . . . . ?
Cu1 S1 C18 C17 169.6(2) . . . . ?
Cu1 N1 C1 C2 171.9(2) . . . . ?
Cu1 N1 C5 C4 -173.8(2) . . . . ?
Cu1 N1 C5 C6 8.7(3) . . . . ?
Cu1 N2 C6 C5 48.0(2) . . . . ?
Cu1 N2 C7 C8 33.4(3) . . . . ?
Cu1 N2 C13 C14 -168.55(19) . . . . ?
Cu1 N2 C13 C18 13.4(3) . . . . ?
Cu1 N3 C8 C7 4.7(3) . . . . ?
Cu1 N3 C8 C9 179.9(2) . . . . ?
Cu1 N3 C12 C11 -178.8(2) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
N1 C5 C6 N2 -39.6(3) . . . . ?
N2 C7 C8 N3 -26.4(3) . . . . ?
N2 C7 C8 C9 158.4(3) . . . . ?
N2 C13 C14 C15 179.5(2) . . . . ?
N2 C13 C18 S1 1.0(4) . . . . ?
N2 C13 C18 C17 179.7(2) . . . . ?
N3 C8 C9 C10 -1.0(5) . . . . ?
C1 N1 C5 C4 0.9(4) . . . . ?
C1 N1 C5 C6 -176.6(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 N1 0.7(4) . . . . ?
C3 C4 C5 C6 178.0(3) . . . . ?
C4 C5 C6 N2 143.0(3) . . . . ?
C5 N1 C1 C2 -1.8(4) . . . . ?
C6 N2 C7 C8 -77.3(3) . . . . ?
C6 N2 C13 C14 -52.3(3) . . . . ?
C6 N2 C13 C18 129.6(3) . . . . ?
C7 N2 C6 C5 161.4(2) . . . . ?
C7 N2 C13 C14 71.5(3) . . . . ?
C7 N2 C13 C18 -106.6(3) . . . . ?
C7 C8 C9 C10 173.9(3) . . . . ?
C8 N3 C12 C11 0.7(4) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 N3 -1.0(5) . . . . ?
C12 N3 C8 C7 -174.9(2) . . . . ?
C12 N3 C8 C9 0.3(4) . . . . ?
C13 N2 C6 C5 -75.5(3) . . . . ?
C13 N2 C7 C8 158.2(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C13 C18 S1 -177.1(2) . . . . ?
C14 C13 C18 C17 1.6(4) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C16 C17 C18 S1 179.2(2) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C18 C13 C14 C15 -2.4(4) . . . . ?
C19 S1 C18 C13 -116.2(2) . . . . ?
C19 S1 C18 C17 65.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH/water'
