# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_ccn_auto
_database_code_depnum_ccdc_archive 'CCDC 2277011'
loop_
_audit_author_name
_audit_author_address
'AAYOOSH SINGH'
;BANARAS HINDU UNIVERSITY
India
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;
_audit_creation_date             2023-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
?
_chemical_name_common            ?
_chemical_name_systematic        CTH-Cu2+
_chemical_formula_moiety         'C18 H19 Cu N2 O6 S2, C2 H6 O S, F6 P'
_chemical_formula_sum            'C20 H25 Cu F6 N2 O7 P S3'
_chemical_formula_weight         710.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu S N O C H'
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'
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                   9.5284(3)
_cell_length_b                   12.5299(4)
_cell_length_c                   13.4689(5)
_cell_angle_alpha                114.553(3)
_cell_angle_beta                 99.864(3)
_cell_angle_gamma                90.546(2)
_cell_volume                     1435.17(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13560
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.0780
_cell_measurement_theta_min      2.4840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_preparation       'Slow evaporation from DMSO/MeOH'
_exptl_crystal_recrystallization_method 'Slow evaporation from DMSO/MeOH'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   1.0
_exptl_transmission_factor_min   .789
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.158
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.158
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         57.157
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.158
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -15.00   0.50    5.31    --  -11.14 -34.00-158.00  122
  2  ω     19.00  55.00   0.50    5.31    --  -11.14  34.00  -0.00   72
  3  ω    -19.00  14.00   0.50    5.31    --  -11.14  34.00  -0.00   66
  4  ω    -50.00 -14.00   0.50    5.31    --   11.77 -34.00-158.00   72
  5  ω    -24.00  14.00   0.50    5.31    --  -11.14 -99.00-120.00   76
  6  ω     27.00  53.00   0.50    5.31    --  -11.14  38.00  60.00   52
  7  ω    -22.00   6.00   0.50    5.31    --  -11.14 -99.00-180.00   56
  8  ω    -73.00 -30.00   0.50    5.31    --  -11.14 -38.00  30.00   86
  9  ω    -25.00  19.00   0.50    5.31    --  -11.14 -99.00   0.00   88
 10  ω    -25.00  21.00   0.50    5.31    --  -11.14 -99.00  30.00   92
 11  ω    -17.00   9.00   0.50    5.31    --  -11.14 -99.00 -90.00   52
 12  ω    -22.00   4.00   0.50    5.31    --  -11.14 -99.00  60.00   52
 13  ω    -77.00   4.00   0.50    5.31    --  -11.14 -38.00  60.00  162
 14  ω    -13.00  23.00   0.50    5.31    --  -11.14 -99.00  90.00   72
 15  ω    -15.00  10.00   0.50    5.31    --  -11.14 -99.00-150.00   50
 16  ω    -26.00  17.00   0.50    5.31    --  -11.14  38.00  60.00   86
 17  ω    -10.00  51.00   0.50    5.31    --   11.77  77.00-180.00  122
 18  ω    -52.00  16.00   0.50    5.31    --   11.77 -38.00 150.00  136
 19  ω      9.00  54.00   0.50    5.31    --   11.77-125.00 -60.00   90
 20  ω     10.00  77.00   0.50    5.31    --   11.77  38.00  60.00  134
 21  ω     12.00  60.00   0.50    5.31    --   11.77-125.00 120.00   96
 22  ω    -60.00   1.00   0.50    5.31    --   11.77 -19.00  90.00  122
 23  ω     -1.00  24.00   0.50    5.31    --   11.77  19.00  60.00   50
 24  ω     25.00  59.00   0.50    5.31    --   11.77-125.00   0.00   68
 25  ω     44.00  79.00   0.50    5.31    --   11.77  19.00  60.00   70
 26  ω     37.00  63.00   0.50    5.31    --   11.77  77.00-150.00   52
 27  ω     15.00  40.00   0.50    5.31    --   11.77 -99.00-150.00   50
 28  ω      0.00  25.00   0.50    5.31    --   11.77  77.00-150.00   50
 29  ω    -24.00   1.00   0.50    5.31    --   11.77 -38.00  90.00   50
 30  ω     -6.00  57.00   0.50    5.31    --   11.77  57.00   0.00  126
 31  ω    -60.00   5.00   0.50    5.31    --   11.77 -19.00-120.00  130
 32  ω     23.00  50.00   0.50    5.31    --   11.77  34.00  -0.00   54
 33  ω     -9.00  16.00   0.50    5.31    --   11.77 -34.00-158.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0139765000
_diffrn_orient_matrix_UB_12      -0.0571785000
_diffrn_orient_matrix_UB_13      -0.0045156000
_diffrn_orient_matrix_UB_21      0.0726779000
_diffrn_orient_matrix_UB_22      0.0203018000
_diffrn_orient_matrix_UB_23      0.0249621000
_diffrn_orient_matrix_UB_31      -0.0166787000
_diffrn_orient_matrix_UB_32      0.0149483000
_diffrn_orient_matrix_UB_33      0.0532717000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3996
_reflns_number_total             9270
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         9270
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.055
_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)+(0.1544P)²+0.6175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00D, C00V
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
2.a Rotating group:
 O00F(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00O(H00O), C00P(H00P), C00Q(H00Q), C00T(H00T), C00V(H00V),
 C00X(H00X)
2.c Idealised Me refined as rotating group:
 C00S(H00E,H00F,H00G), C00W(H00K,H00L,H00M), C00Y(H00H,H00I,H00J), C012(H01D,
 H01E,H01F), C013(H01A,H01B,H01C)
2.d Idealised tetrahedral OH refined as rotating group:
 O00C(H00C)
;
_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
Cu01 Cu 0.55128(6) 0.29082(6) 0.81431(6) 0.0491(3) Uani 1 1 d . . . . .
S002 S 0.74541(15) 0.16051(13) 0.92181(12) 0.0553(4) Uani 1 1 d . . . . .
S003 S 0.95481(16) 0.81317(14) 0.30715(13) 0.0599(4) Uani 1 1 d . . . . .
S004 S 0.1382(2) 0.40545(17) 1.05489(16) 0.0781(5) Uani 1 1 d . . . . .
P005 P 0.1865(2) 0.86125(17) 0.74047(16) 0.0788(6) Uani 1 1 d . . . . .
O006 O 0.7022(3) 0.4371(3) 0.6322(3) 0.0483(8) Uani 1 1 d . . . . .
O007 O 0.6418(4) 0.3387(3) 0.7193(3) 0.0555(9) Uani 1 1 d . . . . .
O008 O 0.4661(4) 0.2678(3) 0.9230(3) 0.0564(10) Uani 1 1 d . . . . .
O009 O 0.7080(4) 0.1936(3) 0.8239(3) 0.0560(9) Uani 1 1 d . . . . .
N00A N 0.4194(4) 0.4120(4) 0.8360(3) 0.0436(9) Uani 1 1 d . . . . .
O00B O 0.8549(4) 0.8085(4) 0.3813(3) 0.0615(10) Uani 1 1 d . . . . .
O00C O 0.8837(5) 0.6338(4) 0.4466(4) 0.0691(11) Uani 1 1 d . . . . .
H00C H 0.860326 0.679897 0.419033 0.104 Uiso 1 1 calc R U . . .
C00D C 0.2886(5) 0.2319(4) 1.0643(4) 0.0361(9) Uani 1 1 d . . . . .
H00D H 0.354147 0.175536 1.053157 0.043 Uiso 1 1 calc R U . . .
N00E N 0.3265(4) 0.4107(4) 0.9039(4) 0.0470(10) Uani 1 1 d . . . . .
O00F O 0.4205(4) 0.1416(4) 0.6601(4) 0.0790(13) Uani 1 1 d . . . . .
H00A H 0.331642 0.118914 0.669966 0.119 Uiso 1 1 d R U . . .
H00B H 0.461851 0.070138 0.639861 0.119 Uiso 1 1 d R U . . .
C00G C 0.4064(5) 0.4927(4) 0.7981(4) 0.0416(11) Uani 1 1 d . . . . .
C00H C 0.5036(5) 0.5012(4) 0.7271(4) 0.0415(10) Uani 1 1 d . . . . .
C00I C 0.6936(5) 0.5281(4) 0.5980(4) 0.0443(11) Uani 1 1 d . . . . .
C00J C 0.5853(5) 0.6026(4) 0.6253(4) 0.0439(11) Uani 1 1 d . . . . .
F3 F 0.3362(5) 0.8408(4) 0.7973(5) 0.1206(17) Uani 1 1 d . . . . .
C00L C 0.2717(5) 0.3205(4) 1.0177(4) 0.0444(11) Uani 1 1 d . . . . .
C00M C 0.3602(5) 0.3323(4) 0.9439(4) 0.0456(11) Uani 1 1 d . . . . .
C00N C 0.6145(5) 0.4221(4) 0.6956(4) 0.0454(11) Uani 1 1 d . . . . .
C00O C 0.4923(5) 0.5876(4) 0.6884(4) 0.0442(11) Uani 1 1 d . . . . .
H00O H 0.419817 0.637556 0.705156 0.053 Uiso 1 1 calc R U . . .
C00P C 0.5825(6) 0.6944(5) 0.5899(5) 0.0562(13) Uani 1 1 d . . . . .
H00P H 0.512225 0.746762 0.605697 0.067 Uiso 1 1 calc R U . . .
C00Q C 0.7918(6) 0.5365(5) 0.5395(4) 0.0519(12) Uani 1 1 d . . . . .
H00Q H 0.860237 0.482626 0.521764 0.062 Uiso 1 1 calc R U . . .
C00R C 0.7872(6) 0.6279(5) 0.5069(5) 0.0526(12) Uani 1 1 d . . . . .
C00S C 0.2967(6) 0.5773(5) 0.8241(5) 0.0601(15) Uani 1 1 d . . . . .
H00E H 0.223809 0.557903 0.758934 0.090 Uiso 1 1 calc R U . . .
H00F H 0.340195 0.655501 0.847558 0.090 Uiso 1 1 calc R U . . .
H00G H 0.254721 0.573570 0.882572 0.090 Uiso 1 1 calc R U . . .
C00T C 0.6830(6) 0.7067(5) 0.5323(5) 0.0575(14) Uani 1 1 d . . . . .
H00T H 0.681261 0.767990 0.510366 0.069 Uiso 1 1 calc R U . . .
F6 F 0.0424(8) 0.8836(6) 0.6866(5) 0.184(3) Uani 1 1 d . . . . .
C00V C 0.1768(6) 0.2542(6) 1.1324(5) 0.0636(15) Uani 1 1 d . . . . .
H00V H 0.163994 0.210826 1.172307 0.076 Uiso 1 1 calc R U . . .
C00W C 1.0163(6) 0.6737(5) 0.2511(6) 0.0672(16) Uani 1 1 d . . . . .
H00K H 1.057601 0.653054 0.310238 0.101 Uiso 1 1 calc R U . . .
H00L H 1.087379 0.674342 0.208678 0.101 Uiso 1 1 calc R U . . .
H00M H 0.937849 0.616997 0.203629 0.101 Uiso 1 1 calc R U . . .
C00X C 0.0970(7) 0.3388(6) 1.1330(5) 0.0690(16) Uani 1 1 d . . . . .
H00X H 0.023805 0.360204 1.173289 0.083 Uiso 1 1 calc R U . . .
C00Y C 0.8984(6) 0.0859(6) 0.8976(6) 0.0689(17) Uani 1 1 d . . . . .
H00H H 0.877238 0.018470 0.827042 0.103 Uiso 1 1 calc R U . . .
H00I H 0.929308 0.060747 0.955451 0.103 Uiso 1 1 calc R U . . .
H00J H 0.972992 0.137566 0.896892 0.103 Uiso 1 1 calc R U . . .
F2 F 0.1270(7) 0.8782(9) 0.8435(6) 0.188(3) Uani 1 1 d . . . . .
F1 F 0.2250(9) 0.9922(5) 0.7924(9) 0.221(4) Uani 1 1 d . . . . .
F4 F 0.1405(9) 0.7267(5) 0.6964(7) 0.208(4) Uani 1 1 d . . . . .
C012 C 1.1129(8) 0.8906(8) 0.3957(7) 0.113(3) Uani 1 1 d . . . . .
H01D H 1.099241 0.972838 0.430772 0.170 Uiso 1 1 calc R U . . .
H01E H 1.187570 0.879838 0.353644 0.170 Uiso 1 1 calc R U . . .
H01F H 1.139136 0.861740 0.451531 0.170 Uiso 1 1 calc R U . . .
C013 C 0.6229(8) 0.0434(7) 0.8973(7) 0.089(2) Uani 1 1 d . . . . .
H01A H 0.527735 0.067854 0.892699 0.133 Uiso 1 1 calc R U . . .
H01B H 0.643712 0.019735 0.957163 0.133 Uiso 1 1 calc R U . . .
H01C H 0.629912 -0.021795 0.828618 0.133 Uiso 1 1 calc R U . . .
F5 F 0.2403(13) 0.8327(13) 0.6377(8) 0.303(6) 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
Cu01 O007 1.936(3) . ?
Cu01 O008 1.908(4) . ?
Cu01 O009 1.957(3) . ?
Cu01 N00A 1.940(4) . ?
Cu01 O00F 2.281(4) . ?
S002 O009 1.528(4) . ?
S002 C00Y 1.744(6) . ?
S002 C013 1.749(7) . ?
S003 O00B 1.510(4) . ?
S003 C00W 1.744(6) . ?
S003 C012 1.740(7) . ?
S004 C00L 1.674(5) . ?
S004 C00X 1.681(7) . ?
P005 F3 1.576(5) . ?
P005 F6 1.525(6) . ?
P005 F2 1.523(6) . ?
P005 F1 1.505(7) . ?
P005 F4 1.566(7) . ?
P005 F5 1.464(7) . ?
O006 C00I 1.394(6) . ?
O006 C00N 1.356(6) . ?
O007 C00N 1.230(6) . ?
O008 C00M 1.294(6) . ?
N00A N00E 1.383(5) . ?
N00A C00G 1.306(6) . ?
O00C H00C 0.8200 . ?
O00C C00R 1.348(6) . ?
C00D H00D 0.9300 . ?
C00D C00L 1.482(7) . ?
C00D C00V 1.476(6) . ?
N00E C00M 1.321(6) . ?
O00F H00A 0.9385 . ?
O00F H00B 0.9342 . ?
C00G C00H 1.472(6) . ?
C00G C00S 1.476(6) . ?
C00H C00N 1.451(6) . ?
C00H C00O 1.382(7) . ?
C00I C00J 1.391(7) . ?
C00I C00Q 1.352(7) . ?
C00J C00O 1.389(7) . ?
C00J C00P 1.415(7) . ?
C00L C00M 1.459(7) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00T 1.376(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.386(8) . ?
C00R C00T 1.389(8) . ?
C00S H00E 0.9600 . ?
C00S H00F 0.9600 . ?
C00S H00G 0.9600 . ?
C00T H00T 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.308(9) . ?
C00W H00K 0.9600 . ?
C00W H00L 0.9600 . ?
C00W H00M 0.9600 . ?
C00X H00X 0.9300 . ?
C00Y H00H 0.9600 . ?
C00Y H00I 0.9600 . ?
C00Y H00J 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 Cu01 O009 89.66(14) . . ?
O007 Cu01 N00A 92.07(15) . . ?
O007 Cu01 O00F 89.45(18) . . ?
O008 Cu01 O007 171.49(16) . . ?
O008 Cu01 O009 94.24(14) . . ?
O008 Cu01 N00A 82.49(15) . . ?
O008 Cu01 O00F 97.87(18) . . ?
O009 Cu01 O00F 92.97(17) . . ?
N00A Cu01 O009 167.42(17) . . ?
N00A Cu01 O00F 99.50(17) . . ?
O009 S002 C00Y 103.7(3) . . ?
O009 S002 C013 107.2(3) . . ?
C00Y S002 C013 99.9(3) . . ?
O00B S003 C00W 106.4(3) . . ?
O00B S003 C012 106.1(3) . . ?
C012 S003 C00W 98.5(4) . . ?
C00L S004 C00X 92.1(3) . . ?
F6 P005 F3 178.9(4) . . ?
F6 P005 F4 92.3(4) . . ?
F2 P005 F3 89.7(3) . . ?
F2 P005 F6 90.2(4) . . ?
F2 P005 F4 86.9(5) . . ?
F1 P005 F3 91.2(4) . . ?
F1 P005 F6 87.7(4) . . ?
F1 P005 F2 87.7(5) . . ?
F1 P005 F4 174.6(6) . . ?
F4 P005 F3 88.8(3) . . ?
F5 P005 F3 89.9(5) . . ?
F5 P005 F6 90.3(5) . . ?
F5 P005 F2 174.4(7) . . ?
F5 P005 F1 97.8(7) . . ?
F5 P005 F4 87.6(6) . . ?
C00N O006 C00I 122.9(4) . . ?
C00N O007 Cu01 126.8(3) . . ?
C00M O008 Cu01 109.8(3) . . ?
S002 O009 Cu01 121.5(2) . . ?
N00E N00A Cu01 112.7(3) . . ?
C00G N00A Cu01 130.7(3) . . ?
C00G N00A N00E 116.7(4) . . ?
C00R O00C H00C 109.5 . . ?
C00L C00D H00D 128.1 . . ?
C00V C00D H00D 128.1 . . ?
C00V C00D C00L 103.8(4) . . ?
C00M N00E N00A 110.0(4) . . ?
Cu01 O00F H00A 114.2 . . ?
Cu01 O00F H00B 113.3 . . ?
H00A O00F H00B 100.0 . . ?
N00A C00G C00H 119.8(4) . . ?
N00A C00G C00S 122.2(5) . . ?
C00H C00G C00S 117.9(4) . . ?
C00N C00H C00G 122.6(4) . . ?
C00O C00H C00G 120.2(4) . . ?
C00O C00H C00N 117.1(4) . . ?
C00J C00I O006 118.3(4) . . ?
C00Q C00I O006 116.9(4) . . ?
C00Q C00I C00J 124.8(5) . . ?
C00I C00J C00P 116.1(5) . . ?
C00O C00J C00I 119.8(4) . . ?
C00O C00J C00P 124.0(5) . . ?
C00D C00L S004 114.0(4) . . ?
C00M C00L S004 122.2(4) . . ?
C00M C00L C00D 123.8(4) . . ?
O008 C00M N00E 124.5(5) . . ?
O008 C00M C00L 118.9(4) . . ?
N00E C00M C00L 116.6(4) . . ?
O006 C00N C00H 119.2(4) . . ?
O007 C00N O006 112.9(4) . . ?
O007 C00N C00H 127.9(5) . . ?
C00H C00O C00J 122.5(4) . . ?
C00H C00O H00O 118.8 . . ?
C00J C00O H00O 118.8 . . ?
C00J C00P H00P 119.8 . . ?
C00T C00P C00J 120.4(5) . . ?
C00T C00P H00P 119.8 . . ?
C00I C00Q H00Q 121.1 . . ?
C00I C00Q C00R 117.8(5) . . ?
C00R C00Q H00Q 121.1 . . ?
O00C C00R C00Q 117.2(5) . . ?
O00C C00R C00T 122.1(5) . . ?
C00Q C00R C00T 120.6(5) . . ?
C00G C00S H00E 109.5 . . ?
C00G C00S H00F 109.5 . . ?
C00G C00S H00G 109.5 . . ?
H00E C00S H00F 109.5 . . ?
H00E C00S H00G 109.5 . . ?
H00F C00S H00G 109.5 . . ?
C00P C00T C00R 120.3(5) . . ?
C00P C00T H00T 119.9 . . ?
C00R C00T H00T 119.9 . . ?
C00D C00V H00V 122.1 . . ?
C00X C00V C00D 115.9(5) . . ?
C00X C00V H00V 122.1 . . ?
S003 C00W H00K 109.5 . . ?
S003 C00W H00L 109.5 . . ?
S003 C00W H00M 109.5 . . ?
H00K C00W H00L 109.5 . . ?
H00K C00W H00M 109.5 . . ?
H00L C00W H00M 109.5 . . ?
S004 C00X H00X 122.9 . . ?
C00V C00X S004 114.2(5) . . ?
C00V C00X H00X 122.9 . . ?
S002 C00Y H00H 109.5 . . ?
S002 C00Y H00I 109.5 . . ?
S002 C00Y H00J 109.5 . . ?
H00H C00Y H00I 109.5 . . ?
H00H C00Y H00J 109.5 . . ?
H00I C00Y H00J 109.5 . . ?
S003 C012 H01D 109.5 . . ?
S003 C012 H01E 109.5 . . ?
S003 C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
S002 C013 H01A 109.5 . . ?
S002 C013 H01B 109.5 . . ?
S002 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O007 C00N O006 176.4(3) . . . . ?
Cu01 O007 C00N C00H -3.8(8) . . . . ?
Cu01 O008 C00M N00E -6.3(7) . . . . ?
Cu01 O008 C00M C00L 174.7(3) . . . . ?
Cu01 N00A N00E C00M 5.1(5) . . . . ?
Cu01 N00A C00G C00H -0.6(7) . . . . ?
Cu01 N00A C00G C00S 179.5(4) . . . . ?
S004 C00L C00M O008 176.6(4) . . . . ?
S004 C00L C00M N00E -2.5(7) . . . . ?
O006 C00I C00J C00O 2.2(7) . . . . ?
O006 C00I C00J C00P 179.2(5) . . . . ?
O006 C00I C00Q C00R -178.6(5) . . . . ?
N00A N00E C00M O008 0.8(7) . . . . ?
N00A N00E C00M C00L 179.9(4) . . . . ?
N00A C00G C00H C00N 0.6(8) . . . . ?
N00A C00G C00H C00O -178.8(5) . . . . ?
O00C C00R C00T C00P 177.1(5) . . . . ?
C00D C00L C00M O008 -4.9(7) . . . . ?
C00D C00L C00M N00E 176.0(5) . . . . ?
C00D C00V C00X S004 0.2(8) . . . . ?
N00E N00A C00G C00H 178.7(4) . . . . ?
N00E N00A C00G C00S -1.1(7) . . . . ?
C00G N00A N00E C00M -174.3(5) . . . . ?
C00G C00H C00N O006 -178.4(4) . . . . ?
C00G C00H C00N O007 1.7(9) . . . . ?
C00G C00H C00O C00J 177.1(4) . . . . ?
C00I O006 C00N O007 -178.2(4) . . . . ?
C00I O006 C00N C00H 2.0(7) . . . . ?
C00I C00J C00O C00H 0.7(8) . . . . ?
C00I C00J C00P C00T -0.2(8) . . . . ?
C00I C00Q C00R O00C -178.6(5) . . . . ?
C00I C00Q C00R C00T -1.1(8) . . . . ?
C00J C00I C00Q C00R 2.0(8) . . . . ?
C00J C00P C00T C00R 0.9(9) . . . . ?
C00L S004 C00X C00V -0.8(6) . . . . ?
C00L C00D C00V C00X 0.7(7) . . . . ?
C00N O006 C00I C00J -3.6(7) . . . . ?
C00N O006 C00I C00Q 176.9(5) . . . . ?
C00N C00H C00O C00J -2.3(7) . . . . ?
C00O C00H C00N O006 1.0(7) . . . . ?
C00O C00H C00N O007 -178.8(5) . . . . ?
C00O C00J C00P C00T 176.7(5) . . . . ?
C00P C00J C00O C00H -176.0(5) . . . . ?
C00Q C00I C00J C00O -178.4(5) . . . . ?
C00Q C00I C00J C00P -1.4(8) . . . . ?
C00Q C00R C00T C00P -0.3(9) . . . . ?
C00S C00G C00H C00N -179.5(5) . . . . ?
C00S C00G C00H C00O 1.1(7) . . . . ?
C00V C00D C00L S004 -1.3(5) . . . . ?
C00V C00D C00L C00M -179.9(5) . . . . ?
C00X S004 C00L C00D 1.3(4) . . . . ?
C00X S004 C00L C00M 179.9(5) . . . . ?
C00Y S002 O009 Cu01 -175.2(3) . . . . ?
C013 S002 O009 Cu01 79.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.741
_oxdiff_exptl_absorpt_empirical_full_min 0.707
