# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ok
_database_code_depnum_ccdc_archive 'CCDC 2097665'
loop_
_audit_author_name
_audit_author_address
'Junyu Shen'
;University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 B Cu F4 N2 O0 S2'
_chemical_formula_weight         426.76

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0136(2)
_cell_length_b                   15.1324(4)
_cell_length_c                   10.8645(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6970(10)
_cell_angle_gamma                90.00
_cell_volume                     1644.47(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5396
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      31.67

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11768
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2883
_reflns_number_gt                2489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.7353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2883
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57713(2) 0.200356(18) 0.17643(3) 0.01903(10) Uani 1 1 d . . .
S2 S 0.63661(5) 0.20390(4) 0.39050(5) 0.01635(14) Uani 1 1 d . . .
S3 S 0.80613(5) 0.20904(4) 0.13968(5) 0.01907(14) Uani 1 1 d . . .
N3 N 0.41894(17) 0.26557(12) 0.10500(17) 0.0171(4) Uani 1 1 d . . .
N1 N 0.58979(17) 0.06714(12) 0.14102(17) 0.0188(4) Uani 1 1 d . . .
C14 C 0.4209(2) 0.33627(15) 0.0299(2) 0.0168(5) Uani 1 1 d . . .
C13 C 0.8822(2) 0.18883(16) 0.2924(2) 0.0221(5) Uani 1 1 d . . .
H13A H 0.9622 0.1535 0.2841 0.027 Uiso 1 1 calc R . .
H13B H 0.9095 0.2450 0.3285 0.027 Uiso 1 1 calc R . .
C12 C 0.4938(2) 0.00924(16) 0.1694(2) 0.0236(5) Uani 1 1 d . . .
H12A H 0.4118 0.0311 0.1923 0.028 Uiso 1 1 calc R . .
C11 C 0.7916(2) 0.14188(16) 0.3802(2) 0.0202(5) Uani 1 1 d . . .
H11A H 0.8362 0.1373 0.4611 0.024 Uiso 1 1 calc R . .
H11B H 0.7721 0.0826 0.3504 0.024 Uiso 1 1 calc R . .
C10 C 0.7076(2) 0.03539(15) 0.1072(2) 0.0208(5) Uani 1 1 d . . .
C8 C 0.8119(2) 0.10050(16) 0.0695(2) 0.0250(6) Uani 1 1 d . . .
H8A H 0.8032 0.1077 -0.0192 0.030 Uiso 1 1 calc R . .
H8B H 0.8993 0.0752 0.0890 0.030 Uiso 1 1 calc R . .
C7 C 0.3043(2) 0.37855(16) -0.0129(2) 0.0253(5) Uani 1 1 d . . .
H7A H 0.3087 0.4268 -0.0656 0.030 Uiso 1 1 calc R . .
F1 F 0.86442(17) 0.54490(12) 0.30679(18) 0.0560(5) Uani 1 1 d . . .
C6 C 0.2981(2) 0.23553(16) 0.1360(2) 0.0231(5) Uani 1 1 d . . .
H6A H 0.2949 0.1857 0.1858 0.028 Uiso 1 1 calc R . .
C5 C 0.7324(2) -0.05496(16) 0.1018(2) 0.0283(6) Uani 1 1 d . . .
H5A H 0.8148 -0.0757 0.0781 0.034 Uiso 1 1 calc R . .
C4 C 0.5117(3) -0.08067(16) 0.1659(2) 0.0285(6) Uani 1 1 d . . .
H4A H 0.4435 -0.1190 0.1861 0.034 Uiso 1 1 calc R . .
F4 F 0.9609(2) 0.48958(13) 0.14127(18) 0.0787(7) Uani 1 1 d . . .
C3 C 0.1791(2) 0.27491(18) 0.0977(2) 0.0313(6) Uani 1 1 d . . .
H3A H 0.0981 0.2521 0.1216 0.038 Uiso 1 1 calc R . .
F2 F 0.96240(17) 0.41047(14) 0.31355(17) 0.0606(5) Uani 1 1 d . . .
C2 C 0.6339(3) -0.11297(16) 0.1317(2) 0.0321(6) Uani 1 1 d . . .
H2A H 0.6491 -0.1736 0.1290 0.039 Uiso 1 1 calc R . .
B1 B 0.8902(2) 0.46840(19) 0.2414(3) 0.0239(6) Uani 1 1 d . . .
F3 F 0.77125(17) 0.43110(15) 0.2070(2) 0.0843(8) Uani 1 1 d . . .
C1 C 0.1822(2) 0.34839(19) 0.0235(2) 0.0332(6) Uani 1 1 d . . .
H1A H 0.1035 0.3772 -0.0017 0.040 Uiso 1 1 calc R . .
C9 C 0.5548(2) 0.37081(15) -0.0048(2) 0.0188(5) Uani 1 1 d . . .
H9A H 0.619(2) 0.3762(15) 0.070(2) 0.019(6) Uiso 1 1 d . . .
H9B H 0.544(2) 0.4237(17) -0.047(2) 0.021(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.9924(18) . ?
Cu1 N1 2.0573(19) . ?
Cu1 S3 2.3497(6) . ?
Cu1 S2 2.3741(6) . ?
S2 C11 1.821(2) . ?
S2 C9 1.825(2) 4_566 ?
S3 C8 1.813(2) . ?
S3 C13 1.819(2) . ?
N3 C14 1.346(3) . ?
N3 C6 1.350(3) . ?
N1 C10 1.341(3) . ?
N1 C12 1.347(3) . ?
C14 C7 1.392(3) . ?
C14 C9 1.504(3) . ?
C13 C11 1.523(3) . ?
C12 C4 1.373(3) . ?
C10 C5 1.391(3) . ?
C10 C8 1.506(3) . ?
C7 C1 1.381(3) . ?
F1 B1 1.389(3) . ?
C6 C3 1.379(3) . ?
C5 C2 1.371(4) . ?
C4 C2 1.385(4) . ?
F4 B1 1.364(3) . ?
C3 C1 1.374(4) . ?
F2 B1 1.361(3) . ?
B1 F3 1.355(3) . ?
C9 S2 1.825(2) 4_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N1 117.86(7) . . ?
N3 Cu1 S3 132.11(5) . . ?
N1 Cu1 S3 87.35(5) . . ?
N3 Cu1 S2 121.91(6) . . ?
N1 Cu1 S2 100.98(5) . . ?
S3 Cu1 S2 87.90(2) . . ?
C11 S2 C9 97.34(10) . 4_566 ?
C11 S2 Cu1 95.93(8) . . ?
C9 S2 Cu1 119.83(8) 4_566 . ?
C8 S3 C13 102.18(11) . . ?
C8 S3 Cu1 94.09(7) . . ?
C13 S3 Cu1 101.89(7) . . ?
C14 N3 C6 117.22(19) . . ?
C14 N3 Cu1 126.56(14) . . ?
C6 N3 Cu1 116.21(15) . . ?
C10 N1 C12 118.4(2) . . ?
C10 N1 Cu1 117.71(15) . . ?
C12 N1 Cu1 122.92(16) . . ?
N3 C14 C7 122.1(2) . . ?
N3 C14 C9 117.81(19) . . ?
C7 C14 C9 120.0(2) . . ?
C11 C13 S3 114.40(15) . . ?
N1 C12 C4 122.8(2) . . ?
C13 C11 S2 109.43(16) . . ?
N1 C10 C5 121.7(2) . . ?
N1 C10 C8 118.0(2) . . ?
C5 C10 C8 120.3(2) . . ?
C10 C8 S3 116.25(16) . . ?
C1 C7 C14 119.5(2) . . ?
N3 C6 C3 123.4(2) . . ?
C2 C5 C10 119.2(2) . . ?
C12 C4 C2 118.4(2) . . ?
C1 C3 C6 118.9(2) . . ?
C5 C2 C4 119.5(2) . . ?
F3 B1 F4 111.1(3) . . ?
F3 B1 F2 109.1(2) . . ?
F4 B1 F2 109.2(2) . . ?
F3 B1 F1 107.9(2) . . ?
F4 B1 F1 109.1(2) . . ?
F2 B1 F1 110.4(2) . . ?
C3 C1 C7 118.7(2) . . ?
C14 C9 S2 111.86(15) . 4_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_ok_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2020090'
loop_
_audit_author_name
_audit_author_address
'Junyu Shen'
;University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H19 B2 Cu F8 N3 O0 S2'
_chemical_formula_weight         554.62

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7700(3)
_cell_length_b                   17.4754(3)
_cell_length_c                   10.4435(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.450(2)
_cell_angle_gamma                90.00
_cell_volume                     2223.32(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1670
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.67

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12422
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5064
_reflns_number_gt                2790
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0951P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5064
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1988
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25602(5) 0.06666(3) 0.17683(6) 0.0428(2) Uani 1 1 d . . .
S2 S 0.14389(10) -0.02944(7) 0.03438(13) 0.0425(3) Uani 1 1 d . . .
S1 S 0.26787(13) -0.00240(9) 0.37832(15) 0.0580(4) Uani 1 1 d . . .
N2 N 0.3815(3) 0.0068(2) 0.1532(4) 0.0409(10) Uani 1 1 d . . .
N1 N 0.1271(3) 0.1177(2) 0.2090(4) 0.0453(10) Uani 1 1 d . . .
N3 N 0.3219(4) 0.1655(2) 0.1378(5) 0.0539(12) Uani 1 1 d . . .
C16 C 0.3663(4) -0.0559(3) 0.0729(5) 0.0409(11) Uani 1 1 d . . .
F1 F 0.2034(3) 0.1541(2) 0.6689(4) 0.0865(12) Uani 1 1 d . . .
C15 C 0.2536(4) -0.0742(3) -0.0124(5) 0.0437(12) Uani 1 1 d . . .
H15A H 0.2437 -0.1292 -0.0113 0.052 Uiso 1 1 calc R . .
H15B H 0.2473 -0.0597 -0.1040 0.052 Uiso 1 1 calc R . .
C14 C 0.4841(4) 0.0256(3) 0.2293(5) 0.0505(13) Uani 1 1 d . . .
H14A H 0.4935 0.0680 0.2855 0.061 Uiso 1 1 calc R . .
F2 F 0.0333(3) 0.1179(2) 0.6568(4) 0.0873(12) Uani 1 1 d . . .
C13 C 0.0857(5) 0.0954(3) 0.3083(6) 0.0563(15) Uani 1 1 d . . .
C12 C 0.5591(5) -0.0804(3) 0.1436(6) 0.0638(16) Uani 1 1 d . . .
H12A H 0.6188 -0.1100 0.1406 0.077 Uiso 1 1 calc R . .
C11 C 0.5747(5) -0.0158(3) 0.2261(6) 0.0575(15) Uani 1 1 d . . .
H11A H 0.6447 -0.0012 0.2776 0.069 Uiso 1 1 calc R . .
C10 C 0.1277(5) -0.0892(3) 0.1674(6) 0.0575(15) Uani 1 1 d . . .
H10A H 0.0631 -0.0720 0.1897 0.069 Uiso 1 1 calc R . .
H10B H 0.1131 -0.1409 0.1329 0.069 Uiso 1 1 calc R . .
B1 B 0.1396(6) 0.1196(4) 0.7343(8) 0.0625(19) Uani 1 1 d . . .
C9 C 0.3532(5) 0.2174(3) 0.0975(6) 0.0556(14) Uani 1 1 d . . .
C8 C -0.0192(5) 0.2078(3) 0.1343(7) 0.0638(17) Uani 1 1 d . . .
H8A H -0.0540 0.2459 0.0743 0.077 Uiso 1 1 calc R . .
C7 C 0.0741(4) 0.1736(3) 0.1232(6) 0.0519(13) Uani 1 1 d . . .
H7A H 0.1022 0.1891 0.0548 0.062 Uiso 1 1 calc R . .
C6 C 0.4545(5) -0.0999(3) 0.0665(6) 0.0571(15) Uani 1 1 d . . .
H6A H 0.4433 -0.1424 0.0105 0.069 Uiso 1 1 calc R . .
C4 C 0.1448(6) 0.0352(4) 0.4055(6) 0.0688(18) Uani 1 1 d . . .
H4A H 0.0946 -0.0070 0.4019 0.083 Uiso 1 1 calc R . .
H4B H 0.1638 0.0565 0.4953 0.083 Uiso 1 1 calc R . .
B2 B 0.6683(6) 0.2009(4) 0.3506(8) 0.0600(18) Uani 1 1 d . . .
C3 C -0.0088(5) 0.1285(4) 0.3217(7) 0.0729(19) Uani 1 1 d . . .
H3A H -0.0372 0.1123 0.3894 0.088 Uiso 1 1 calc R . .
C2 C -0.0608(5) 0.1854(4) 0.2349(8) 0.074(2) Uani 1 1 d . . .
H2A H -0.1236 0.2084 0.2444 0.089 Uiso 1 1 calc R . .
C1 C 0.2226(5) -0.0926(3) 0.2967(6) 0.0595(15) Uani 1 1 d . . .
H1A H 0.2845 -0.1167 0.2772 0.071 Uiso 1 1 calc R . .
H1B H 0.2012 -0.1254 0.3596 0.071 Uiso 1 1 calc R . .
F8 F 0.5894(5) 0.1865(4) 0.4021(7) 0.153(2) Uani 1 1 d . . .
F7 F 0.7415(5) 0.2486(4) 0.4087(9) 0.194(4) Uani 1 1 d . . .
F6 F 0.7226(7) 0.1360(4) 0.3497(10) 0.218(4) Uani 1 1 d . . .
F3 F 0.1729(5) 0.0475(3) 0.7605(8) 0.170(3) Uani 1 1 d . . .
F5 F 0.6344(7) 0.2140(8) 0.2300(8) 0.308(7) Uani 1 1 d . . .
F4 F 0.1441(5) 0.1552(5) 0.8473(5) 0.174(3) Uani 1 1 d . . .
C5 C 0.3931(7) 0.2846(3) 0.0457(8) 0.097(3) Uani 1 1 d . . .
H5A H 0.3927 0.2753 -0.0451 0.145 Uiso 1 1 calc R . .
H5B H 0.4666 0.2956 0.1001 0.145 Uiso 1 1 calc R . .
H5C H 0.3465 0.3274 0.0478 0.145 Uiso 1 1 calc R . .


_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 N1 1.987(4) . ?
Cu1 N2 1.991(4) . ?
Cu1 N3 2.016(5) . ?
Cu1 S1 2.3909(16) . ?
Cu1 S2 2.4096(13) . ?
S2 C15 1.796(5) . ?
S2 C10 1.799(5) . ?
S1 C4 1.803(7) . ?
S1 C1 1.802(6) . ?
N2 C14 1.353(6) . ?
N2 C16 1.357(6) . ?
N1 C13 1.354(7) . ?
N1 C7 1.362(7) . ?
N3 C9 1.122(7) . ?
C16 C6 1.381(7) . ?
C16 C15 1.483(7) . ?
F1 B1 1.351(8) . ?
C14 C11 1.374(7) . ?
F2 B1 1.357(8) . ?
C13 C3 1.384(8) . ?
C13 C4 1.499(9) . ?
C12 C6 1.380(8) . ?
C12 C11 1.398(8) . ?
C10 C1 1.521(8) . ?
B1 F4 1.319(9) . ?
B1 F3 1.331(8) . ?
C9 C5 1.449(8) . ?
C8 C7 1.369(7) . ?
C8 C2 1.368(9) . ?
B2 F5 1.225(10) . ?
B2 F7 1.263(8) . ?
B2 F8 1.300(9) . ?
B2 F6 1.331(9) . ?
C3 C2 1.374(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 174.52(16) . . ?
N1 Cu1 N3 93.82(17) . . ?
N2 Cu1 N3 91.44(17) . . ?
N1 Cu1 S1 85.09(14) . . ?
N2 Cu1 S1 90.18(12) . . ?
N3 Cu1 S1 133.66(15) . . ?
N1 Cu1 S2 92.75(12) . . ?
N2 Cu1 S2 84.75(11) . . ?
N3 Cu1 S2 132.78(14) . . ?
S1 Cu1 S2 93.48(5) . . ?
C15 S2 C10 103.7(3) . . ?
C15 S2 Cu1 95.97(16) . . ?
C10 S2 Cu1 96.45(18) . . ?
C4 S1 C1 102.8(3) . . ?
C4 S1 Cu1 97.3(2) . . ?
C1 S1 Cu1 95.66(19) . . ?
C14 N2 C16 119.5(4) . . ?
C14 N2 Cu1 118.2(3) . . ?
C16 N2 Cu1 122.0(3) . . ?
C13 N1 C7 118.7(5) . . ?
C13 N1 Cu1 122.2(4) . . ?
C7 N1 Cu1 119.0(4) . . ?
C9 N3 Cu1 170.1(5) . . ?
N2 C16 C6 120.8(5) . . ?
N2 C16 C15 118.6(4) . . ?
C6 C16 C15 120.6(5) . . ?
C16 C15 S2 116.0(4) . . ?
N2 C14 C11 122.1(5) . . ?
N1 C13 C3 120.6(6) . . ?
N1 C13 C4 119.2(5) . . ?
C3 C13 C4 120.2(6) . . ?
C6 C12 C11 119.6(5) . . ?
C14 C11 C12 118.3(5) . . ?
C1 C10 S2 117.6(4) . . ?
F4 B1 F3 109.7(7) . . ?
F4 B1 F1 111.8(7) . . ?
F3 B1 F1 108.8(6) . . ?
F4 B1 F2 108.1(6) . . ?
F3 B1 F2 107.6(7) . . ?
F1 B1 F2 110.8(6) . . ?
N3 C9 C5 179.6(6) . . ?
C7 C8 C2 119.2(6) . . ?
N1 C7 C8 122.1(6) . . ?
C12 C6 C16 119.6(5) . . ?
C13 C4 S1 115.8(4) . . ?
F5 B2 F7 110.7(9) . . ?
F5 B2 F8 112.5(8) . . ?
F7 B2 F8 118.9(7) . . ?
F5 B2 F6 100.1(10) . . ?
F7 B2 F6 104.7(7) . . ?
F8 B2 F6 107.9(7) . . ?
C2 C3 C13 119.9(6) . . ?
C8 C2 C3 119.5(6) . . ?
C10 C1 S1 116.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2097669'
loop_
_audit_author_name
_audit_author_address
'Junyu Shen'
;University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 Cu N2 S2, F6 P, C2 H3 N'
_chemical_formula_sum            'C16 H19 Cu F6 N3 P S2'
_chemical_formula_weight         525.97
_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'
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                   9.1674(4)
_cell_length_b                   9.8123(4)
_cell_length_c                   11.4150(5)
_cell_angle_alpha                92.2690(10)
_cell_angle_beta                 93.6030(10)
_cell_angle_gamma                90.8780(10)
_cell_volume                     1023.82(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7074
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1236 before and 0.0408 after correction. The Ratio of minimum to maximum transmission is 0.8319. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9553
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.944
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4293
_reflns_number_total             4595
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.067
_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     263
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.046
_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)+(0.0315P)²+0.9707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0829
_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.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00K(H00C,H00D), C00N(H00F,H00G), C00R(H00J,H00K)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00I(H00I), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
2.c Idealised Me refined as rotating group:
 C00T(H00N,H00R,H00S)
;
_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 0.36298(3) 0.07324(2) 0.34412(2) 0.01855(8) Uani 1 1 d . . . . .
S002 S 0.44179(5) 0.06862(5) 0.62803(4) 0.01862(11) Uani 1 1 d . . . . .
S003 S 0.64119(5) -0.04075(5) 0.86239(4) 0.02125(11) Uani 1 1 d . . . . .
P004 P -0.17854(6) 0.26695(6) 0.18973(5) 0.02508(12) Uani 1 1 d . . . . .
F005 F -0.1711(2) 0.42511(15) 0.22536(14) 0.0501(4) Uani 1 1 d . . . . .
F006 F -0.1794(2) 0.10801(15) 0.15352(15) 0.0537(5) Uani 1 1 d . . . . .
F007 F -0.0308(2) 0.28408(18) 0.12326(16) 0.0570(5) Uani 1 1 d . . . . .
F008 F -0.0839(2) 0.2367(2) 0.30720(15) 0.0595(5) Uani 1 1 d . . . . .
N009 N 0.82830(17) 0.04493(16) 0.66643(14) 0.0180(3) Uani 1 1 d . . . . .
N00A N 0.33593(18) 0.26020(16) 0.41250(14) 0.0183(3) Uani 1 1 d . . . . .
F00B F -0.3193(2) 0.2459(2) 0.2609(2) 0.0705(6) Uani 1 1 d . . . . .
F00C F -0.2689(3) 0.2958(2) 0.07259(19) 0.0785(7) Uani 1 1 d . . . . .
C00D C 0.3977(2) 0.31074(19) 0.51638(16) 0.0183(4) Uani 1 1 d . . . . .
C00E C 0.3565(2) 0.43367(19) 0.56693(17) 0.0217(4) Uani 1 1 d . . . . .
H00E H 0.400931 0.466101 0.640407 0.026 Uiso 1 1 calc R . . . .
C00F C 0.8850(2) 0.08413(19) 0.77473(17) 0.0196(4) Uani 1 1 d . . . . .
C00G C 0.5158(2) 0.22629(19) 0.57281(17) 0.0193(4) Uani 1 1 d . . . . .
H00A H 0.566811 0.280153 0.638662 0.023 Uiso 1 1 calc R . . . .
H00B H 0.588185 0.203452 0.514637 0.023 Uiso 1 1 calc R . . . .
C00H C 0.2341(2) 0.3357(2) 0.35667(17) 0.0225(4) Uani 1 1 d . . . . .
H00H H 0.191620 0.302196 0.282862 0.027 Uiso 1 1 calc R . . . .
C00I C 0.8831(2) 0.1037(2) 0.57364(17) 0.0214(4) Uani 1 1 d . . . . .
H00I H 0.845177 0.075580 0.496985 0.026 Uiso 1 1 calc R . . . .
N00J N -0.4331(3) 0.4505(2) -0.1700(2) 0.0491(6) Uani 1 1 d . . . . .
C00K C 0.5562(2) 0.1259(2) 0.85930(17) 0.0222(4) Uani 1 1 d . . . . .
H00C H 0.533729 0.155655 0.939962 0.027 Uiso 1 1 calc R . . . .
H00D H 0.625334 0.193350 0.830346 0.027 Uiso 1 1 calc R . . . .
C00L C 0.1884(2) 0.4596(2) 0.40152(19) 0.0258(4) Uani 1 1 d . . . . .
H00L H 0.116260 0.510001 0.359305 0.031 Uiso 1 1 calc R . . . .
C00M C 0.2495(2) 0.5089(2) 0.50879(19) 0.0249(4) Uani 1 1 d . . . . .
H00M H 0.218761 0.593018 0.542321 0.030 Uiso 1 1 calc R . . . .
C00N C 0.8317(2) 0.0113(2) 0.87788(18) 0.0245(4) Uani 1 1 d . . . . .
H00F H 0.847455 0.072078 0.949041 0.029 Uiso 1 1 calc R . . . .
H00G H 0.891631 -0.070577 0.890161 0.029 Uiso 1 1 calc R . . . .
C00O C 0.9918(2) 0.1859(2) 0.7925(2) 0.0266(4) Uani 1 1 d . . . . .
H00O H 1.027134 0.213883 0.869828 0.032 Uiso 1 1 calc R . . . .
C00P C 0.9922(2) 0.2031(2) 0.5849(2) 0.0265(4) Uani 1 1 d . . . . .
H00P H 1.029284 0.241179 0.517303 0.032 Uiso 1 1 calc R . . . .
C00Q C 1.0463(2) 0.2462(2) 0.6962(2) 0.0291(5) Uani 1 1 d . . . . .
H00Q H 1.119481 0.315976 0.706445 0.035 Uiso 1 1 calc R . . . .
C00R C 0.4160(2) 0.1209(2) 0.78007(17) 0.0234(4) Uani 1 1 d . . . . .
H00J H 0.372112 0.212463 0.781796 0.028 Uiso 1 1 calc R . . . .
H00K H 0.345855 0.056739 0.812162 0.028 Uiso 1 1 calc R . . . .
C00S C -0.3650(3) 0.5166(2) -0.1030(2) 0.0333(5) Uani 1 1 d . . . . .
C00T C -0.2785(3) 0.6018(3) -0.0171(2) 0.0420(6) Uani 1 1 d . . . . .
H00N H -0.175313 0.598688 -0.034793 0.063 Uiso 1 1 calc GR . . . .
H00R H -0.289697 0.568271 0.061610 0.063 Uiso 1 1 calc GR . . . .
H00S H -0.311980 0.696062 -0.020124 0.063 Uiso 1 1 calc GR . . . .


_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 S002 2.2982(5) 2_656 ?
Cu01 S003 2.3640(5) 2_656 ?
Cu01 N009 2.0818(16) 2_656 ?
Cu01 N00A 1.9901(16) . ?
S002 C00G 1.8302(19) . ?
S002 C00R 1.821(2) . ?
S003 C00K 1.822(2) . ?
S003 C00N 1.808(2) . ?
P004 F005 1.5881(15) . ?
P004 F006 1.5972(16) . ?
P004 F007 1.6036(17) . ?
P004 F008 1.5913(16) . ?
P004 F00B 1.5828(18) . ?
P004 F00C 1.5662(17) . ?
N009 C00F 1.350(3) . ?
N009 C00I 1.347(2) . ?
N00A C00D 1.354(2) . ?
N00A C00H 1.345(2) . ?
C00D C00E 1.384(3) . ?
C00D C00G 1.502(3) . ?
C00E H00E 0.9500 . ?
C00E C00M 1.388(3) . ?
C00F C00N 1.505(3) . ?
C00F C00O 1.387(3) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00H H00H 0.9500 . ?
C00H C00L 1.382(3) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.383(3) . ?
N00J C00S 1.133(3) . ?
C00K H00C 0.9900 . ?
C00K H00D 0.9900 . ?
C00K C00R 1.523(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.380(3) . ?
C00M H00M 0.9500 . ?
C00N H00F 0.9900 . ?
C00N H00G 0.9900 . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.386(3) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.382(3) . ?
C00Q H00Q 0.9500 . ?
C00R H00J 0.9900 . ?
C00R H00K 0.9900 . ?
C00S C00T 1.451(4) . ?
C00T H00N 0.9800 . ?
C00T H00R 0.9800 . ?
C00T H00S 0.9800 . ?

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
S002 Cu01 S003 92.386(19) 2_656 2_656 ?
N009 Cu01 S002 108.42(5) 2_656 2_656 ?
N009 Cu01 S003 86.02(5) 2_656 2_656 ?
N00A Cu01 S002 128.83(5) . 2_656 ?
N00A Cu01 S003 118.84(5) . 2_656 ?
N00A Cu01 N009 112.91(6) . 2_656 ?
C00G S002 Cu01 106.08(6) . 2_656 ?
C00R S002 Cu01 99.71(7) . 2_656 ?
C00R S002 C00G 101.01(9) . . ?
C00K S003 Cu01 94.99(6) . 2_656 ?
C00N S003 Cu01 94.41(7) . 2_656 ?
C00N S003 C00K 99.91(10) . . ?
F005 P004 F006 177.80(11) . . ?
F005 P004 F007 89.44(10) . . ?
F005 P004 F008 89.57(10) . . ?
F006 P004 F007 88.57(10) . . ?
F008 P004 F006 89.48(10) . . ?
F008 P004 F007 89.51(11) . . ?
F00B P004 F005 91.45(10) . . ?
F00B P004 F006 90.49(10) . . ?
F00B P004 F007 176.80(12) . . ?
F00B P004 F008 87.43(12) . . ?
F00C P004 F005 90.86(10) . . ?
F00C P004 F006 90.05(11) . . ?
F00C P004 F007 89.37(13) . . ?
F00C P004 F008 178.80(13) . . ?
F00C P004 F00B 93.68(14) . . ?
C00F N009 Cu01 117.30(13) . 2_656 ?
C00I N009 Cu01 123.74(13) . 2_656 ?
C00I N009 C00F 117.88(17) . . ?
C00D N00A Cu01 125.64(13) . . ?
C00H N00A Cu01 116.18(13) . . ?
C00H N00A C00D 117.68(17) . . ?
N00A C00D C00E 122.28(17) . . ?
N00A C00D C00G 115.87(17) . . ?
C00E C00D C00G 121.85(17) . . ?
C00D C00E H00E 120.4 . . ?
C00D C00E C00M 119.11(19) . . ?
C00M C00E H00E 120.4 . . ?
N009 C00F C00N 117.94(17) . . ?
N009 C00F C00O 122.10(19) . . ?
C00O C00F C00N 119.94(18) . . ?
S002 C00G H00A 109.3 . . ?
S002 C00G H00B 109.3 . . ?
C00D C00G S002 111.69(13) . . ?
C00D C00G H00A 109.3 . . ?
C00D C00G H00B 109.3 . . ?
H00A C00G H00B 107.9 . . ?
N00A C00H H00H 118.4 . . ?
N00A C00H C00L 123.16(19) . . ?
C00L C00H H00H 118.4 . . ?
N009 C00I H00I 118.5 . . ?
N009 C00I C00P 122.96(19) . . ?
C00P C00I H00I 118.5 . . ?
S003 C00K H00C 109.4 . . ?
S003 C00K H00D 109.4 . . ?
H00C C00K H00D 108.0 . . ?
C00R C00K S003 111.04(14) . . ?
C00R C00K H00C 109.4 . . ?
C00R C00K H00D 109.4 . . ?
C00H C00L H00L 120.6 . . ?
C00M C00L C00H 118.77(19) . . ?
C00M C00L H00L 120.6 . . ?
C00E C00M H00M 120.5 . . ?
C00L C00M C00E 118.98(19) . . ?
C00L C00M H00M 120.5 . . ?
S003 C00N H00F 108.6 . . ?
S003 C00N H00G 108.6 . . ?
C00F C00N S003 114.55(14) . . ?
C00F C00N H00F 108.6 . . ?
C00F C00N H00G 108.6 . . ?
H00F C00N H00G 107.6 . . ?
C00F C00O H00O 120.3 . . ?
C00Q C00O C00F 119.3(2) . . ?
C00Q C00O H00O 120.3 . . ?
C00I C00P H00P 120.6 . . ?
C00Q C00P C00I 118.9(2) . . ?
C00Q C00P H00P 120.6 . . ?
C00O C00Q H00Q 120.6 . . ?
C00P C00Q C00O 118.8(2) . . ?
C00P C00Q H00Q 120.6 . . ?
S002 C00R H00J 108.7 . . ?
S002 C00R H00K 108.7 . . ?
C00K C00R S002 114.10(14) . . ?
C00K C00R H00J 108.7 . . ?
C00K C00R H00K 108.7 . . ?
H00J C00R H00K 107.6 . . ?
N00J C00S C00T 179.6(3) . . ?
C00S C00T H00N 109.5 . . ?
C00S C00T H00R 109.5 . . ?
C00S C00T H00S 109.5 . . ?
H00N C00T H00R 109.5 . . ?
H00N C00T H00S 109.5 . . ?
H00R C00T H00S 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2097667'
loop_
_audit_author_name
_audit_author_address
'Junyu Shen'
;University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H19 Cu N3 S2), 4(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C38 H47 Cu2 F24 N8 P4 S4'
_chemical_formula_weight         1465.06
_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'
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'
O O 0.0106 0.0060 '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'

_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                   13.4399(8)
_cell_length_b                   13.5650(8)
_cell_length_c                   15.9193(9)
_cell_angle_alpha                89.652(2)
_cell_angle_beta                 87.434(2)
_cell_angle_gamma                74.450(2)
_cell_volume                     2793.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      32.18
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1362 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.7527.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1349
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31599
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.796
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12325
_reflns_number_total             16352
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         16352
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.042
_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)+(0.0816P)²+4.6560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1761
_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. Restrained distances
 N1-C3
 1.1 with sigma of 0.02
 C3-C2
 1.5 with sigma of 0.02
 C3-N1
 1.3 with sigma of 0.02
 C2-C3
 1.4 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C017(H01I,H01J), C019(H01K,H01L), C01C(H01O,H01P), C01D(H01B,H01C), C01G(H01D,
 H01E), C01H(H01T,H01U), C01J(H01G,H01H), C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01E(H01R), C01F(H01F), C01I(H01V), C01L(H01W), C01M(H01M),
 C01N(H01N), C01O(H01X), C01P(H01), C01Q(H01Q), C01R(H1), C01S(H01S), C01T(H2),
 C01U(H3), C01Y(H01Y), C01Z(H01Z)
3.c Idealised Me refined as rotating group:
 C021(H02A,H02B,H02C), C023(H02D,H02E,H02F), C025(H02J,H02K,H02L), C026(H02G,
 H02H,H02I), C2(H2A,H2B,H2C)
;
_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 0.67539(3) 0.08100(3) 1.13290(2) 0.01834(9) Uani 1 1 d . . . . .
Cu02 Cu 0.19282(3) 0.57590(3) 0.62453(2) 0.01777(9) Uani 1 1 d . . . . .
S003 S 0.10384(5) 0.61999(5) 0.50119(4) 0.01883(14) Uani 1 1 d . . . . .
S004 S 0.14128(6) 0.75179(6) 0.68099(5) 0.02283(15) Uani 1 1 d . . . . .
S005 S 0.59056(6) 0.11595(6) 1.00435(5) 0.02128(15) Uani 1 1 d . . . . .
S006 S 0.62745(6) 0.25688(6) 1.17928(5) 0.02326(15) Uani 1 1 d . . . . .
P007 P 0.37608(7) 0.57812(6) 0.17585(5) 0.02532(17) Uani 1 1 d . . . . .
P008 P 1.11132(7) -0.07669(6) 1.31708(5) 0.02705(18) Uani 1 1 d . . . . .
P009 P 0.23348(7) 0.30996(7) 0.46684(6) 0.02931(19) Uani 1 1 d . . . . .
P00A P 0.23594(7) 0.21324(8) 1.01236(6) 0.0310(2) Uani 1 1 d . . . . .
F00B F 0.34854(17) 0.47544(16) 0.14928(14) 0.0344(5) Uani 1 1 d . . . . .
F00C F 0.26422(17) 0.39157(17) 0.52584(16) 0.0415(5) Uani 1 1 d . . . . .
F00D F 0.12481(16) 0.39159(16) 0.45137(14) 0.0361(5) Uani 1 1 d . . . . .
F00E F 1.12455(18) 0.03251(16) 1.34357(15) 0.0399(5) Uani 1 1 d . . . . .
F00F F 0.18069(19) 0.26785(18) 0.54586(14) 0.0412(5) Uani 1 1 d . . . . .
F00G F 0.20250(17) 0.22987(17) 0.40683(14) 0.0389(5) Uani 1 1 d . . . . .
F00H F 0.21442(19) 0.10568(17) 0.99381(17) 0.0451(6) Uani 1 1 d . . . . .
F00I F 0.34207(18) 0.22962(18) 0.47987(18) 0.0493(6) Uani 1 1 d . . . . .
F00J F 0.28357(18) 0.35592(18) 0.38709(16) 0.0444(6) Uani 1 1 d . . . . .
F00K F 0.4042(2) 0.68148(17) 0.20111(17) 0.0450(6) Uani 1 1 d . . . . .
F00L F 0.3309(2) 0.1881(2) 0.94730(17) 0.0523(7) Uani 1 1 d . . . . .
F00M F 1.0980(2) -0.18673(18) 1.29250(18) 0.0511(6) Uani 1 1 d . . . . .
F00N F 0.2896(2) 0.64353(19) 0.11602(18) 0.0556(7) Uani 1 1 d . . . . .
F00O F 0.4565(2) 0.5634(2) 0.09624(17) 0.0538(7) Uani 1 1 d . . . . .
N00P N 0.5429(2) 0.0731(2) 1.18947(16) 0.0234(5) Uani 1 1 d . . . . .
N00Q N 0.0616(2) 0.56255(19) 0.68067(16) 0.0206(5) Uani 1 1 d . . . . .
F00R F 1.1937(2) -0.13114(19) 1.38347(17) 0.0596(8) Uani 1 1 d . . . . .
F00S F 1.2002(2) -0.0898(2) 1.24725(18) 0.0623(8) Uani 1 1 d . . . . .
F00T F 0.4666(2) 0.5132(2) 0.23009(19) 0.0624(8) Uani 1 1 d . . . . .
N00U N 0.79894(19) 0.10043(18) 1.06888(15) 0.0193(5) Uani 1 1 d . . . . .
N00V N 0.7581(2) -0.0398(2) 1.19623(17) 0.0278(6) Uani 1 1 d . . . . .
N00W N 0.31553(19) 0.59820(19) 0.56007(16) 0.0200(5) Uani 1 1 d . . . . .
F00X F 0.2950(3) 0.5944(2) 0.25156(18) 0.0674(9) Uani 1 1 d . . . . .
F00Y F 0.1635(2) 0.2598(2) 0.9358(2) 0.0701(9) Uani 1 1 d . . . . .
N00Z N 0.2748(2) 0.4792(2) 0.70666(19) 0.0324(6) Uani 1 1 d . . . . .
F010 F 0.2569(2) 0.3212(2) 1.0282(2) 0.0807(11) Uani 1 1 d . . . . .
F011 F 1.0218(3) -0.0654(2) 1.3883(2) 0.0733(10) Uani 1 1 d . . . . .
F012 F 1.0270(3) -0.0235(2) 1.2536(2) 0.0781(11) Uani 1 1 d . . . . .
C013 C -0.0044(2) 0.6407(2) 0.72204(19) 0.0229(6) Uani 1 1 d . . . . .
F014 F 0.1360(3) 0.2442(4) 1.0728(2) 0.1148(18) Uani 1 1 d . . . . .
C015 C 0.4776(2) 0.1548(3) 1.22750(19) 0.0249(6) Uani 1 1 d . . . . .
C016 C 0.3097(2) 0.6264(2) 0.47898(19) 0.0212(6) Uani 1 1 d . . . . .
C017 C 0.2140(2) 0.6243(2) 0.43368(18) 0.0214(6) Uani 1 1 d . . . . .
H01I H 0.231026 0.563816 0.395931 0.026 Uiso 1 1 calc R U . . .
H01J H 0.194525 0.685964 0.398028 0.026 Uiso 1 1 calc R U . . .
C018 C 0.7962(2) 0.1239(2) 0.98675(18) 0.0200(5) Uani 1 1 d . . . . .
C019 C 0.0206(3) 0.7418(2) 0.7308(2) 0.0268(6) Uani 1 1 d . . . . .
H01K H 0.021701 0.756748 0.791546 0.032 Uiso 1 1 calc R U . . .
H01L H -0.036237 0.795666 0.707397 0.032 Uiso 1 1 calc R U . . .
C01A C 0.8860(2) 0.0956(2) 1.1096(2) 0.0227(6) Uani 1 1 d . . . . .
H01A H 0.888283 0.078073 1.167460 0.027 Uiso 1 1 calc R U . . .
C01C C 0.0428(2) 0.7528(2) 0.52705(19) 0.0224(6) Uani 1 1 d . . . . .
H01O H 0.027092 0.790670 0.473771 0.027 Uiso 1 1 calc R U . . .
H01P H -0.023993 0.756573 0.557457 0.027 Uiso 1 1 calc R U . . .
C01D C 0.5280(2) 0.2498(2) 1.0267(2) 0.0251(6) Uani 1 1 d . . . . .
H01B H 0.511544 0.285183 0.972458 0.030 Uiso 1 1 calc R U . . .
H01C H 0.461554 0.253959 1.057832 0.030 Uiso 1 1 calc R U . . .
C01E C 0.0382(3) 0.4721(2) 0.6746(2) 0.0252(6) Uani 1 1 d . . . . .
H01R H 0.084787 0.417734 0.643984 0.030 Uiso 1 1 calc R U . . .
C01F C 0.8791(3) 0.1471(2) 0.9441(2) 0.0258(6) Uani 1 1 d . . . . .
H01F H 0.874616 0.166428 0.886664 0.031 Uiso 1 1 calc R U . . .
C01G C 0.5060(3) 0.2545(3) 1.2325(2) 0.0295(7) Uani 1 1 d . . . . .
H01D H 0.508979 0.271690 1.292491 0.035 Uiso 1 1 calc R U . . .
H01E H 0.450052 0.308784 1.208349 0.035 Uiso 1 1 calc R U . . .
C01H C 0.1028(2) 0.8085(2) 0.57965(19) 0.0223(6) Uani 1 1 d . . . . .
H01T H 0.059979 0.879487 0.589371 0.027 Uiso 1 1 calc R U . . .
H01U H 0.165864 0.812186 0.546583 0.027 Uiso 1 1 calc R U . . .
C01I C 0.4039(2) 0.5936(2) 0.5997(2) 0.0249(6) Uani 1 1 d . . . . .
H01V H 0.408362 0.573532 0.656936 0.030 Uiso 1 1 calc R U . . .
C01J C 0.5878(3) 0.3086(2) 1.0767(2) 0.0248(6) Uani 1 1 d . . . . .
H01G H 0.544391 0.379687 1.084667 0.030 Uiso 1 1 calc R U . . .
H01H H 0.650397 0.311537 1.042734 0.030 Uiso 1 1 calc R U . . .
C01K C 0.8047(3) -0.1138(3) 1.2236(2) 0.0303(7) Uani 1 1 d . . . . .
C01L C 0.3901(3) 0.6532(3) 0.4356(2) 0.0293(7) Uani 1 1 d . . . . .
H01W H 0.383269 0.675327 0.378909 0.035 Uiso 1 1 calc R U . . .
C01M C 0.9721(2) 0.1154(2) 1.0697(2) 0.0265(6) Uani 1 1 d . . . . .
H01M H 1.032863 0.110829 1.099563 0.032 Uiso 1 1 calc R U . . .
C01N C 0.9683(3) 0.1420(3) 0.9857(2) 0.0278(7) Uani 1 1 d . . . . .
H01N H 1.026153 0.156565 0.957045 0.033 Uiso 1 1 calc R U . . .
C01O C -0.0962(3) 0.6296(3) 0.7591(2) 0.0310(7) Uani 1 1 d . . . . .
H01X H -0.142875 0.685723 0.787692 0.037 Uiso 1 1 calc R U . . .
C01P C -0.0506(3) 0.4562(3) 0.7111(2) 0.0306(7) Uani 1 1 d . . . . .
H01 H -0.064659 0.391495 0.706953 0.037 Uiso 1 1 calc R U . . .
C01Q C 0.5162(3) -0.0156(3) 1.1865(2) 0.0292(7) Uani 1 1 d . . . . .
H01Q H 0.561891 -0.072747 1.158404 0.035 Uiso 1 1 calc R U . . .
C01R C 0.4874(3) 0.6172(3) 0.5593(2) 0.0296(7) Uani 1 1 d . . . . .
H1 H 0.548747 0.612675 0.588250 0.035 Uiso 1 1 calc R U . . .
C01S C 0.3840(3) 0.1491(3) 1.2649(2) 0.0370(8) Uani 1 1 d . . . . .
H01S H 0.338779 0.207424 1.291815 0.044 Uiso 1 1 calc R U . . .
C01T C -0.1194(3) 0.5367(3) 0.7543(2) 0.0336(8) Uani 1 1 d . . . . .
H2 H -0.181579 0.527886 0.780070 0.040 Uiso 1 1 calc R U . . .
C01U C 0.4807(3) 0.6475(3) 0.4761(2) 0.0331(7) Uani 1 1 d . . . . .
H3 H 0.537419 0.664057 0.447109 0.040 Uiso 1 1 calc R U . . .
F01V F 0.3094(4) 0.1663(4) 1.0834(2) 0.132(2) Uani 1 1 d . . . . .
N01W N 0.3446(3) -0.1254(3) 0.6282(3) 0.0573(11) Uani 1 1 d . . . . .
C01X C 0.3054(3) 0.4352(4) 0.7644(3) 0.0442(10) Uani 1 1 d . . . . .
C01Y C 0.4251(3) -0.0261(3) 1.2230(2) 0.0391(9) Uani 1 1 d . . . . .
H01Y H 0.408542 -0.089864 1.221124 0.047 Uiso 1 1 calc R U . . .
C01Z C 0.3574(3) 0.0581(4) 1.2625(3) 0.0426(10) Uani 1 1 d . . . . .
H01Z H 0.293579 0.052906 1.287688 0.051 Uiso 1 1 calc R U . . .
N020 N 0.1643(4) 0.6193(4) 0.8857(3) 0.0734(14) Uani 1 1 d . . . . .
C021 C 0.8652(4) -0.2104(3) 1.2576(3) 0.0509(11) Uani 1 1 d . . . . .
H02A H 0.879981 -0.263194 1.213623 0.076 Uiso 1 1 calc R U . . .
H02B H 0.825805 -0.231174 1.304623 0.076 Uiso 1 1 calc R U . . .
H02C H 0.930256 -0.201708 1.277526 0.076 Uiso 1 1 calc R U . . .
C022 C 0.3023(4) -0.0633(4) 0.5891(3) 0.0556(13) Uani 1 1 d . . . . .
C023 C 0.3420(4) 0.3799(5) 0.8399(3) 0.077(2) Uani 1 1 d . . . . .
H02D H 0.403844 0.324280 0.825833 0.116 Uiso 1 1 calc R U . . .
H02E H 0.287873 0.351312 0.864953 0.116 Uiso 1 1 calc R U . . .
H02F H 0.358880 0.426657 0.880214 0.116 Uiso 1 1 calc R U . . .
C024 C 0.1366(4) 0.5977(4) 0.9502(3) 0.0561(12) Uani 1 1 d . . . . .
C025 C 0.0980(4) 0.5726(4) 1.0348(3) 0.0615(13) Uani 1 1 d . . . . .
H02J H 0.108649 0.498449 1.039082 0.092 Uiso 1 1 calc R U . . .
H02K H 0.024150 0.607041 1.042455 0.092 Uiso 1 1 calc R U . . .
H02L H 0.135982 0.595847 1.078299 0.092 Uiso 1 1 calc R U . . .
C026 C 0.2352(6) 0.0221(4) 0.5415(4) 0.087(2) Uani 1 1 d . . . . .
H02G H 0.231444 -0.000154 0.483517 0.130 Uiso 1 1 calc R U . . .
H02H H 0.264256 0.081032 0.541254 0.130 Uiso 1 1 calc R U . . .
H02I H 0.165575 0.041459 0.568366 0.130 Uiso 1 1 calc R U . . .
C1 C 0.7029(2) 0.1204(2) 0.93951(19) 0.0230(6) Uani 1 1 d . . . . .
H1A H 0.721713 0.059493 0.902238 0.028 Uiso 1 1 calc R U . . .
H1B H 0.684216 0.181595 0.903231 0.028 Uiso 1 1 calc R U . . .
N1 N 0.6212(8) -0.2027(7) 1.3157(6) 0.154(3) Uiso 1 1 d D . . . .
C2 C 0.4693(9) -0.0940(10) 1.4284(8) 0.184(5) Uiso 1 1 d D . . . .
H2A H 0.401394 -0.090785 1.406796 0.277 Uiso 1 1 calc R U . . .
H2B H 0.475795 -0.024425 1.436330 0.277 Uiso 1 1 calc R U . . .
H2C H 0.476419 -0.129742 1.482433 0.277 Uiso 1 1 calc R U . . .
C3 C 0.5536(8) -0.1515(8) 1.3660(7) 0.141(4) Uiso 1 1 d 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 S005 2.3707(8) . ?
Cu01 S006 2.4098(8) . ?
Cu01 N00P 1.987(3) . ?
Cu01 N00U 1.986(3) . ?
Cu01 N00V 2.010(3) . ?
Cu02 S003 2.3357(8) . ?
Cu02 S004 2.4626(8) . ?
Cu02 N00Q 1.992(3) . ?
Cu02 N00W 1.994(3) . ?
Cu02 N00Z 1.994(3) . ?
S003 C017 1.804(3) . ?
S003 C01C 1.810(3) . ?
S004 C019 1.811(3) . ?
S004 C01H 1.819(3) . ?
S005 C01D 1.814(3) . ?
S005 C1 1.805(3) . ?
S006 C01G 1.813(4) . ?
S006 C01J 1.818(3) . ?
P007 F00B 1.598(2) . ?
P007 F00K 1.605(2) . ?
P007 F00N 1.607(3) . ?
P007 F00O 1.606(3) . ?
P007 F00T 1.585(3) . ?
P007 F00X 1.564(3) . ?
P008 F00E 1.600(2) . ?
P008 F00M 1.603(3) . ?
P008 F00R 1.595(3) . ?
P008 F00S 1.570(3) . ?
P008 F011 1.593(3) . ?
P008 F012 1.575(3) . ?
P009 F00C 1.603(2) . ?
P009 F00D 1.607(2) . ?
P009 F00F 1.594(2) . ?
P009 F00G 1.599(2) . ?
P009 F00I 1.591(2) . ?
P009 F00J 1.610(2) . ?
P00A F00H 1.593(2) . ?
P00A F00L 1.571(3) . ?
P00A F00Y 1.612(3) . ?
P00A F010 1.587(3) . ?
P00A F014 1.578(3) . ?
P00A F01V 1.554(3) . ?
N00P C015 1.344(4) . ?
N00P C01Q 1.347(4) . ?
N00Q C013 1.341(4) . ?
N00Q C01E 1.350(4) . ?
N00U C018 1.344(4) . ?
N00U C01A 1.349(4) . ?
N00V C01K 1.128(4) . ?
N00W C016 1.344(4) . ?
N00W C01I 1.356(4) . ?
N00Z C01X 1.125(5) . ?
C013 C019 1.506(4) . ?
C013 C01O 1.389(5) . ?
C015 C01G 1.503(5) . ?
C015 C01S 1.388(5) . ?
C016 C017 1.508(4) . ?
C016 C01L 1.385(4) . ?
C017 H01I 0.9900 . ?
C017 H01J 0.9900 . ?
C018 C01F 1.385(4) . ?
C018 C1 1.503(4) . ?
C019 H01K 0.9900 . ?
C019 H01L 0.9900 . ?
C01A H01A 0.9500 . ?
C01A C01M 1.383(5) . ?
C01C H01O 0.9900 . ?
C01C H01P 0.9900 . ?
C01C C01H 1.522(4) . ?
C01D H01B 0.9900 . ?
C01D H01C 0.9900 . ?
C01D C01J 1.525(4) . ?
C01E H01R 0.9500 . ?
C01E C01P 1.372(5) . ?
C01F H01F 0.9500 . ?
C01F C01N 1.380(5) . ?
C01G H01D 0.9900 . ?
C01G H01E 0.9900 . ?
C01H H01T 0.9900 . ?
C01H H01U 0.9900 . ?
C01I H01V 0.9500 . ?
C01I C01R 1.378(5) . ?
C01J H01G 0.9900 . ?
C01J H01H 0.9900 . ?
C01K C021 1.460(5) . ?
C01L H01W 0.9500 . ?
C01L C01U 1.387(5) . ?
C01M H01M 0.9500 . ?
C01M C01N 1.383(5) . ?
C01N H01N 0.9500 . ?
C01O H01X 0.9500 . ?
C01O C01T 1.381(5) . ?
C01P H01 0.9500 . ?
C01P C01T 1.390(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C01Y 1.374(5) . ?
C01R H1 0.9500 . ?
C01R C01U 1.385(5) . ?
C01S H01S 0.9500 . ?
C01S C01Z 1.375(6) . ?
C01T H2 0.9500 . ?
C01U H3 0.9500 . ?
N01W C022 1.090(6) . ?
C01X C023 1.447(5) . ?
C01Y H01Y 0.9500 . ?
C01Y C01Z 1.389(6) . ?
C01Z H01Z 0.9500 . ?
N020 C024 1.140(7) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 C026 1.490(7) . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 C025 1.491(8) . ?
C025 H02J 0.9800 . ?
C025 H02K 0.9800 . ?
C025 H02L 0.9800 . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C3 1.246(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.522(10) . ?

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
S005 Cu01 S006 94.64(3) . . ?
N00P Cu01 S005 89.23(8) . . ?
N00P Cu01 S006 85.63(8) . . ?
N00P Cu01 N00V 92.74(11) . . ?
N00U Cu01 S005 85.84(7) . . ?
N00U Cu01 S006 91.27(7) . . ?
N00U Cu01 N00P 173.95(11) . . ?
N00U Cu01 N00V 93.28(11) . . ?
N00V Cu01 S005 138.98(9) . . ?
N00V Cu01 S006 126.37(9) . . ?
S003 Cu02 S004 93.97(3) . . ?
N00Q Cu02 S003 88.36(7) . . ?
N00Q Cu02 S004 85.19(8) . . ?
N00Q Cu02 N00W 174.33(10) . . ?
N00Q Cu02 N00Z 90.54(11) . . ?
N00W Cu02 S003 86.39(7) . . ?
N00W Cu02 S004 93.03(7) . . ?
N00W Cu02 N00Z 95.13(11) . . ?
N00Z Cu02 S003 154.91(10) . . ?
N00Z Cu02 S004 110.92(10) . . ?
C017 S003 Cu02 97.03(10) . . ?
C017 S003 C01C 104.07(15) . . ?
C01C S003 Cu02 97.76(10) . . ?
C019 S004 Cu02 95.44(10) . . ?
C019 S004 C01H 103.31(15) . . ?
C01H S004 Cu02 93.57(10) . . ?
C01D S005 Cu01 96.24(10) . . ?
C1 S005 Cu01 96.76(10) . . ?
C1 S005 C01D 103.30(15) . . ?
C01G S006 Cu01 96.51(11) . . ?
C01G S006 C01J 102.86(16) . . ?
C01J S006 Cu01 94.68(10) . . ?
F00B P007 F00K 179.15(14) . . ?
F00B P007 F00N 90.28(13) . . ?
F00B P007 F00O 89.06(13) . . ?
F00K P007 F00N 89.32(13) . . ?
F00K P007 F00O 90.17(14) . . ?
F00O P007 F00N 87.61(16) . . ?
F00T P007 F00B 89.98(13) . . ?
F00T P007 F00K 90.38(14) . . ?
F00T P007 F00N 176.38(18) . . ?
F00T P007 F00O 88.77(17) . . ?
F00X P007 F00B 90.90(14) . . ?
F00X P007 F00K 89.86(15) . . ?
F00X P007 F00N 90.55(19) . . ?
F00X P007 F00O 178.16(19) . . ?
F00X P007 F00T 93.1(2) . . ?
F00E P008 F00M 178.85(15) . . ?
F00R P008 F00E 90.23(14) . . ?
F00R P008 F00M 88.95(14) . . ?
F00S P008 F00E 91.15(14) . . ?
F00S P008 F00M 89.67(16) . . ?
F00S P008 F00R 90.11(18) . . ?
F00S P008 F011 179.05(17) . . ?
F00S P008 F012 91.7(2) . . ?
F011 P008 F00E 89.59(14) . . ?
F011 P008 F00M 89.59(16) . . ?
F011 P008 F00R 89.27(19) . . ?
F012 P008 F00E 90.23(16) . . ?
F012 P008 F00M 90.57(16) . . ?
F012 P008 F00R 178.1(2) . . ?
F012 P008 F011 88.9(2) . . ?
F00C P009 F00D 89.58(12) . . ?
F00C P009 F00J 89.01(13) . . ?
F00D P009 F00J 89.08(13) . . ?
F00F P009 F00C 90.43(13) . . ?
F00F P009 F00D 89.06(13) . . ?
F00F P009 F00G 90.30(12) . . ?
F00F P009 F00J 178.07(14) . . ?
F00G P009 F00C 179.10(15) . . ?
F00G P009 F00D 89.90(12) . . ?
F00G P009 F00J 90.24(13) . . ?
F00I P009 F00C 90.81(13) . . ?
F00I P009 F00D 178.59(15) . . ?
F00I P009 F00F 92.29(15) . . ?
F00I P009 F00G 89.70(13) . . ?
F00I P009 F00J 89.57(14) . . ?
F00H P00A F00Y 88.01(15) . . ?
F00L P00A F00H 90.72(14) . . ?
F00L P00A F00Y 88.10(17) . . ?
F00L P00A F010 88.53(15) . . ?
F00L P00A F014 175.8(2) . . ?
F010 P00A F00H 178.44(19) . . ?
F010 P00A F00Y 90.60(19) . . ?
F014 P00A F00H 90.43(16) . . ?
F014 P00A F00Y 87.9(2) . . ?
F014 P00A F010 90.22(17) . . ?
F01V P00A F00H 91.5(2) . . ?
F01V P00A F00L 89.6(2) . . ?
F01V P00A F00Y 177.6(3) . . ?
F01V P00A F010 89.9(2) . . ?
F01V P00A F014 94.5(3) . . ?
C015 N00P Cu01 121.9(2) . . ?
C015 N00P C01Q 119.2(3) . . ?
C01Q N00P Cu01 118.9(2) . . ?
C013 N00Q Cu02 122.1(2) . . ?
C013 N00Q C01E 119.6(3) . . ?
C01E N00Q Cu02 118.3(2) . . ?
C018 N00U Cu01 121.5(2) . . ?
C018 N00U C01A 118.9(3) . . ?
C01A N00U Cu01 119.4(2) . . ?
C01K N00V Cu01 172.1(3) . . ?
C016 N00W Cu02 120.9(2) . . ?
C016 N00W C01I 118.8(3) . . ?
C01I N00W Cu02 120.1(2) . . ?
C01X N00Z Cu02 165.7(4) . . ?
N00Q C013 C019 120.6(3) . . ?
N00Q C013 C01O 120.8(3) . . ?
C01O C013 C019 118.6(3) . . ?
N00P C015 C01G 120.3(3) . . ?
N00P C015 C01S 121.3(3) . . ?
C01S C015 C01G 118.4(3) . . ?
N00W C016 C017 118.5(3) . . ?
N00W C016 C01L 121.9(3) . . ?
C01L C016 C017 119.6(3) . . ?
S003 C017 H01I 108.5 . . ?
S003 C017 H01J 108.5 . . ?
C016 C017 S003 114.9(2) . . ?
C016 C017 H01I 108.5 . . ?
C016 C017 H01J 108.5 . . ?
H01I C017 H01J 107.5 . . ?
N00U C018 C01F 121.5(3) . . ?
N00U C018 C1 119.1(3) . . ?
C01F C018 C1 119.4(3) . . ?
S004 C019 H01K 108.2 . . ?
S004 C019 H01L 108.2 . . ?
C013 C019 S004 116.6(2) . . ?
C013 C019 H01K 108.2 . . ?
C013 C019 H01L 108.2 . . ?
H01K C019 H01L 107.3 . . ?
N00U C01A H01A 118.9 . . ?
N00U C01A C01M 122.1(3) . . ?
C01M C01A H01A 118.9 . . ?
S003 C01C H01O 108.0 . . ?
S003 C01C H01P 108.0 . . ?
H01O C01C H01P 107.2 . . ?
C01H C01C S003 117.3(2) . . ?
C01H C01C H01O 108.0 . . ?
C01H C01C H01P 108.0 . . ?
S005 C01D H01B 108.0 . . ?
S005 C01D H01C 108.0 . . ?
H01B C01D H01C 107.3 . . ?
C01J C01D S005 117.1(2) . . ?
C01J C01D H01B 108.0 . . ?
C01J C01D H01C 108.0 . . ?
N00Q C01E H01R 118.9 . . ?
N00Q C01E C01P 122.2(3) . . ?
C01P C01E H01R 118.9 . . ?
C018 C01F H01F 120.2 . . ?
C01N C01F C018 119.5(3) . . ?
C01N C01F H01F 120.2 . . ?
S006 C01G H01D 108.4 . . ?
S006 C01G H01E 108.4 . . ?
C015 C01G S006 115.6(2) . . ?
C015 C01G H01D 108.4 . . ?
C015 C01G H01E 108.4 . . ?
H01D C01G H01E 107.4 . . ?
S004 C01H H01T 108.3 . . ?
S004 C01H H01U 108.3 . . ?
C01C C01H S004 115.9(2) . . ?
C01C C01H H01T 108.3 . . ?
C01C C01H H01U 108.3 . . ?
H01T C01H H01U 107.4 . . ?
N00W C01I H01V 119.0 . . ?
N00W C01I C01R 122.0(3) . . ?
C01R C01I H01V 119.0 . . ?
S006 C01J H01G 108.3 . . ?
S006 C01J H01H 108.3 . . ?
C01D C01J S006 116.0(2) . . ?
C01D C01J H01G 108.3 . . ?
C01D C01J H01H 108.3 . . ?
H01G C01J H01H 107.4 . . ?
N00V C01K C021 179.1(4) . . ?
C016 C01L H01W 120.4 . . ?
C016 C01L C01U 119.1(3) . . ?
C01U C01L H01W 120.4 . . ?
C01A C01M H01M 120.6 . . ?
C01A C01M C01N 118.8(3) . . ?
C01N C01M H01M 120.6 . . ?
C01F C01N C01M 119.1(3) . . ?
C01F C01N H01N 120.5 . . ?
C01M C01N H01N 120.5 . . ?
C013 C01O H01X 120.1 . . ?
C01T C01O C013 119.7(3) . . ?
C01T C01O H01X 120.1 . . ?
C01E C01P H01 120.7 . . ?
C01E C01P C01T 118.7(3) . . ?
C01T C01P H01 120.7 . . ?
N00P C01Q H01Q 119.0 . . ?
N00P C01Q C01Y 122.1(3) . . ?
C01Y C01Q H01Q 119.0 . . ?
C01I C01R H1 120.4 . . ?
C01I C01R C01U 119.2(3) . . ?
C01U C01R H1 120.4 . . ?
C015 C01S H01S 120.3 . . ?
C01Z C01S C015 119.4(4) . . ?
C01Z C01S H01S 120.3 . . ?
C01O C01T C01P 119.0(3) . . ?
C01O C01T H2 120.5 . . ?
C01P C01T H2 120.5 . . ?
C01L C01U H3 120.5 . . ?
C01R C01U C01L 119.0(3) . . ?
C01R C01U H3 120.5 . . ?
N00Z C01X C023 178.3(5) . . ?
C01Q C01Y H01Y 120.5 . . ?
C01Q C01Y C01Z 118.9(4) . . ?
C01Z C01Y H01Y 120.5 . . ?
C01S C01Z C01Y 119.2(3) . . ?
C01S C01Z H01Z 120.4 . . ?
C01Y C01Z H01Z 120.4 . . ?
C01K C021 H02A 109.5 . . ?
C01K C021 H02B 109.5 . . ?
C01K C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
N01W C022 C026 174.2(7) . . ?
C01X C023 H02D 109.5 . . ?
C01X C023 H02E 109.5 . . ?
C01X C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
N020 C024 C025 178.3(6) . . ?
C024 C025 H02J 109.5 . . ?
C024 C025 H02K 109.5 . . ?
C024 C025 H02L 109.5 . . ?
H02J C025 H02K 109.5 . . ?
H02J C025 H02L 109.5 . . ?
H02K C025 H02L 109.5 . . ?
C022 C026 H02G 109.5 . . ?
C022 C026 H02H 109.5 . . ?
C022 C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
S005 C1 H1A 108.5 . . ?
S005 C1 H1B 108.5 . . ?
C018 C1 S005 115.2(2) . . ?
C018 C1 H1A 108.5 . . ?
C018 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C2 177.0(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 S005 C01D C01J 35.3(2) . . . . ?
Cu01 S005 C1 C018 -12.0(2) . . . . ?
Cu01 S006 C01G C015 -1.9(3) . . . . ?
Cu01 S006 C01J C01D 40.6(2) . . . . ?
Cu01 N00P C015 C01G -3.4(4) . . . . ?
Cu01 N00P C015 C01S 178.3(3) . . . . ?
Cu01 N00P C01Q C01Y -178.9(3) . . . . ?
Cu01 N00U C018 C01F 173.7(2) . . . . ?
Cu01 N00U C018 C1 -9.0(4) . . . . ?
Cu01 N00U C01A C01M -175.5(2) . . . . ?
Cu02 S003 C017 C016 -14.5(2) . . . . ?
Cu02 S003 C01C C01H 33.5(2) . . . . ?
Cu02 S004 C019 C013 0.1(2) . . . . ?
Cu02 S004 C01H C01C 42.2(2) . . . . ?
Cu02 N00Q C013 C019 -2.6(4) . . . . ?
Cu02 N00Q C013 C01O 178.7(2) . . . . ?
Cu02 N00Q C01E C01P -179.9(2) . . . . ?
Cu02 N00W C016 C017 -9.7(4) . . . . ?
Cu02 N00W C016 C01L 172.7(2) . . . . ?
Cu02 N00W C01I C01R -174.3(2) . . . . ?
S003 C01C C01H S004 -57.4(3) . . . . ?
S005 C01D C01J S006 -57.5(3) . . . . ?
N00P C015 C01G S006 3.5(4) . . . . ?
N00P C015 C01S C01Z -0.4(5) . . . . ?
N00P C01Q C01Y C01Z 1.3(6) . . . . ?
N00Q C013 C019 S004 1.4(4) . . . . ?
N00Q C013 C01O C01T 0.8(5) . . . . ?
N00Q C01E C01P C01T 1.3(5) . . . . ?
N00U C018 C01F C01N 2.7(5) . . . . ?
N00U C018 C1 S005 14.9(4) . . . . ?
N00U C01A C01M C01N 0.7(5) . . . . ?
N00W C016 C017 S003 17.2(4) . . . . ?
N00W C016 C01L C01U 2.3(5) . . . . ?
N00W C01I C01R C01U 0.7(5) . . . . ?
C013 N00Q C01E C01P -1.5(5) . . . . ?
C013 C01O C01T C01P -0.9(5) . . . . ?
C015 N00P C01Q C01Y -1.5(5) . . . . ?
C015 C01S C01Z C01Y 0.2(6) . . . . ?
C016 N00W C01I C01R 0.2(5) . . . . ?
C016 C01L C01U C01R -1.4(5) . . . . ?
C017 S003 C01C C01H -65.8(3) . . . . ?
C017 C016 C01L C01U -175.2(3) . . . . ?
C018 N00U C01A C01M 0.9(4) . . . . ?
C018 C01F C01N C01M -1.1(5) . . . . ?
C019 S004 C01H C01C -54.3(3) . . . . ?
C019 C013 C01O C01T -177.9(3) . . . . ?
C01A N00U C018 C01F -2.6(4) . . . . ?
C01A N00U C018 C1 174.8(3) . . . . ?
C01A C01M C01N C01F -0.5(5) . . . . ?
C01C S003 C017 C016 85.4(2) . . . . ?
C01D S005 C1 C018 86.1(2) . . . . ?
C01E N00Q C013 C019 179.1(3) . . . . ?
C01E N00Q C013 C01O 0.4(4) . . . . ?
C01E C01P C01T C01O -0.1(5) . . . . ?
C01F C018 C1 S005 -167.7(2) . . . . ?
C01G S006 C01J C01D -57.2(3) . . . . ?
C01G C015 C01S C01Z -178.7(3) . . . . ?
C01H S004 C019 C013 95.1(3) . . . . ?
C01I N00W C016 C017 175.9(3) . . . . ?
C01I N00W C016 C01L -1.7(5) . . . . ?
C01I C01R C01U C01L 0.0(5) . . . . ?
C01J S006 C01G C015 94.5(3) . . . . ?
C01L C016 C017 S003 -165.2(3) . . . . ?
C01O C013 C019 S004 -179.9(2) . . . . ?
C01Q N00P C015 C01G 179.3(3) . . . . ?
C01Q N00P C015 C01S 1.0(5) . . . . ?
C01Q C01Y C01Z C01S -0.6(6) . . . . ?
C01S C015 C01G S006 -178.1(3) . . . . ?
C1 S005 C01D C01J -63.2(3) . . . . ?
C1 C018 C01F C01N -174.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
