# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_hide_cu4m1_dsom_010920_pnma
_database_code_depnum_ccdc_archive 'CCDC 2061869'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2021-02-10 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C4 H12 Cl2 Cu O2 S2'
_chemical_formula_sum            'C4 H12 Cl2 Cu O2 S2'
_chemical_formula_weight         290.70
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear blue'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   7.9376(3)
_cell_length_b                   11.4925(4)
_cell_length_c                   11.3612(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1036.40(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4738
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.031
_cell_measurement_theta_min      3.131
_shelx_estimated_absorpt_T_max   0.664
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.2650
_exptl_absorpt_correction_T_min  0.2120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0554 before and 0.0367 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6336
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.053
_diffrn_reflns_theta_min         2.521
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1469
_reflns_number_total             1587
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.093
_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)+(0.0212P)²+0.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0495
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17644(3) 0.750000 0.86139(2) 0.00826(7) Uani 1 2 d S T P . .
S1 S 0.31977(4) 0.51738(3) 0.92471(3) 0.00926(8) Uani 1 1 d . . . . .
Cl1 Cl 0.19875(6) 0.750000 1.06250(4) 0.01266(9) Uani 1 2 d S T P . .
Cl2 Cl -0.00156(5) 0.750000 0.70206(4) 0.01143(9) Uani 1 2 d S T P . .
O1 O 0.18213(11) 0.58015(8) 0.85277(8) 0.01132(18) Uani 1 1 d . . . . .
C2 C 0.41209(17) 0.42056(11) 0.82103(12) 0.0160(3) Uani 1 1 d . . . . .
H2A H 0.323183 0.376600 0.780982 0.024 Uiso 1 1 calc R U . . .
H2B H 0.487441 0.366516 0.862022 0.024 Uiso 1 1 calc R U . . .
H2C H 0.476538 0.465226 0.762961 0.024 Uiso 1 1 calc R U . . .
C1 C 0.20590(17) 0.41642(13) 1.01304(13) 0.0175(3) Uani 1 1 d . . . . .
H1A H 0.138316 0.458818 1.071106 0.026 Uiso 1 1 calc R U . . .
H1B H 0.285220 0.364990 1.053813 0.026 Uiso 1 1 calc R U . . .
H1C H 0.131488 0.369892 0.962814 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2917(5) . ?
Cu1 Cl2 2.6557(5) 6_657 ?
Cu1 Cl2 2.2963(4) . ?
Cu1 O1 1.9550(10) . ?
Cu1 O1 1.9551(10) 8_575 ?
S1 O1 1.5433(9) . ?
S1 C2 1.7783(13) . ?
S1 C1 1.7805(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
Cl1 Cu1 Cl2 101.317(16) . 6_657 ?
Cl1 Cu1 Cl2 146.461(18) . . ?
Cl2 Cu1 Cl2 112.222(10) . 6_657 ?
O1 Cu1 Cl1 92.76(3) 8_575 . ?
O1 Cu1 Cl1 92.76(3) . . ?
O1 Cu1 Cl2 87.94(3) 8_575 6_657 ?
O1 Cu1 Cl2 87.94(3) . 6_657 ?
O1 Cu1 Cl2 88.55(3) 8_575 . ?
O1 Cu1 Cl2 88.55(3) . . ?
O1 Cu1 O1 173.67(5) . 8_575 ?
O1 S1 C2 103.50(6) . . ?
O1 S1 C1 104.11(6) . . ?
C2 S1 C1 100.07(7) . . ?
Cu1 Cl2 Cu1 143.72(2) . 6_557 ?
S1 O1 Cu1 117.16(5) . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
C2 S1 O1 Cu1 -130.42(6) . . . . ?
C1 S1 O1 Cu1 125.36(7) . . . . ?

####################################################################### 
# 
# 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_hide_cu2m1dsom_010920_2_p-1
_database_code_depnum_ccdc_archive 'CCDC 2061868'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2021-02-10 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_hide_cu2m1dsom_010920_2_p-1 
;
PROBLEM: Atom N4B             has ADP max/min Ratio .....        6.4 prolat
RESPONSE: It seems that the strong perpendicular elongation to the  aromatic plane is real characteristic of the structure and the A and B  Alerts must be interpreted in that way. The interpretation of continuous  disorder is based on the experience during the refinement that two or more  different separated positions of the melamine ligand could not be realised  in a stable way.
;
_vrf_PLAT601_hide_cu2m1dsom_010920_2_p-1 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        228 Ang**3
RESPONSE: It seems that the strong perpendicular elongation to the  aromatic plane is real characteristic of the structure and the A and B  Alerts must be interpreted in that way. The interpretation of continuous  disorder is based on the experience during the refinement that two or more  different separated positions of the melamine ligand could not be realised  in a stable way.
;
_vrf_PLAT213_hide_cu2m1dsom_010920_2_p-1_2 
;
PROBLEM: Atom N6A             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: It seems that the strong perpendicular elongation to the  aromatic plane is real characteristic of the structure and the A and B  Alerts must be interpreted in that way. The interpretation of continuous  disorder is based on the experience during the refinement that two or more  different separated positions of the melamine ligand could not be realised  in a stable way.
;
_vrf_PLAT213_hide_cu2m1dsom_010920_2_p-1_3 
;
PROBLEM: Atom N1B             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: It seems that the strong perpendicular elongation to the  aromatic plane is real characteristic of the structure and the A and B  Alerts must be interpreted in that way. The interpretation of continuous  disorder is based on the experience during the refinement that two or more  different separated positions of the melamine ligand could not be realised  in a stable way.
;
_vrf_PLAT213_hide_cu2m1dsom_010920_2_p-1_4 
;
PROBLEM: Atom N2B             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: It seems that the strong perpendicular elongation to the  aromatic plane is real characteristic of the structure and the A and B  Alerts must be interpreted in that way. The interpretation of continuous  disorder is based on the experience during the refinement that two or more  different separated positions of the melamine ligand could not be realised  in a stable way.
;

_audit_creation_date             2021-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        
;
Di-u-methoxy-bis[chlorido(dimethylsulfoxide-\kO)
(1,3,5-triazine-2,4,6-triamine-\kN1)copper(II)(Cu-Cu)]
;
_chemical_name_common            ?
_chemical_formula_moiety         '0.5(C12 H30 Cl2 Cu2 N12 O4 S2)'
_chemical_formula_sum            'C6 H15 Cl Cu N6 O2 S'
_chemical_formula_weight         334.29
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear green'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4677(14)
_cell_length_b                   11.580(2)
_cell_length_c                   14.375(3)
_cell_angle_alpha                106.116(8)
_cell_angle_beta                 99.250(8)
_cell_angle_gamma                102.092(8)
_cell_volume                     1591.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.2650
_exptl_absorpt_correction_T_min  0.2319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8751.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27969
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         2.013
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4656
_reflns_number_total             5796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5796
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.244
_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)+(0.0647P)²+3.8128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 S1B-C5B ∼ S1B-C5Y ∼ S1B-C4B ∼ S1B-C4Y ∼ S1Z-C5Z ∼ S1A-C5A
∼ S1Z-C4A ∼ S1A-C4A
 with sigma of 0.01
 S1B-O1B ∼ S1A-O1A ∼ S1Z-O1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(C5Y) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S1Z)=Sof(H4AF)=Sof(H4AG)=Sof(H4AH)=Sof(C5Z)=Sof(H5ZA)=Sof(H5ZB)=Sof(H5ZC)=
 Sof(C4Y)=Sof(H4YA)=Sof(H4YB)=Sof(H4YC)=Sof(C5Y)=Sof(H5YA)=Sof(H5YB)=Sof(H5YC)=
 1-FVAR(1)
 Sof(S1A)=Sof(H4AC)=Sof(H4AD)=Sof(H4AE)=Sof(C5A)=Sof(H5AC)=Sof(H5AD)=Sof(H5AE)=
 Sof(C4B)=Sof(H4BC)=Sof(H4BD)=Sof(H4BE)=Sof(C5B)=Sof(H5BC)=Sof(H5BD)=Sof(H5BE)=
 FVAR(1)
5.a Fitted hexagon refined as free rotating group:
 N3A(C2A,N2A,C1A,N1A,C3A), N1B(C3B,N3B,C2B,N2B,C1B)
5.b X=CH2 refined with riding coordinates:
 N4A(H4AA,H4AB), N5A(H5AA,H5AB), N6A(H6AA,H6AB), N4B(H4BA,H4BB), N5B(H5BA,
 H5BB), N6B(H6BA,H6BB)
5.c Idealised Me refined as rotating group:
 C4A(H4AC,H4AD,H4AE), C4A(H4AF,H4AG,H4AH), C5A(H5AC,H5AD,H5AE), C5Z(H5ZA,H5ZB,
 H5ZC), C6A(H6AC,H6AD,H6AE), C4B(H4BC,H4BD,H4BE), C4Y(H4YA,H4YB,H4YC), C5B(H5BC,
 H5BD,H5BE), C5Y(H5YA,H5YB,H5YC), C6B(H6BC,H6BD,H6BE)

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 0.500 140.5 37.6 ?
 2 -0.028 0.500 1.000 238.9 69.5 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2


_shelx_fab_file

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-9 1 10 0.1450 0.0397
-9 1 11 0.8839 0.0189
-9 1 12 -0.9133 0.0009
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-9 2 3 -0.2447 0.0707
-9 2 4 1.8789 0.1253
-9 2 5 0.9627 -0.0834
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-9 2 7 -0.0428 0.0012
-9 2 8 -1.2711 0.0961
-9 2 9 0.2216 0.0897
-9 2 10 0.1743 -0.0271
-9 2 11 1.2476 -0.0246
-9 2 12 0.9077 0.0817
-9 2 13 2.4096 0.0794
-9 3 1 -1.6064 0.5441
-9 3 2 2.9335 0.1907
-9 3 3 -1.8322 -0.1050
-9 3 4 1.7825 -0.0523
-9 3 5 -0.1432 0.0427
-9 3 6 1.5309 0.0687
-9 3 7 0.7370 -0.0034
-9 3 8 0.6906 -0.0880
-9 3 9 -0.2707 0.0206
-9 3 10 -0.5998 0.0068
-9 3 11 -2.3408 0.0071
-9 3 12 -2.4113 -0.0207
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-9 4 3 -3.6104 0.0754
-9 4 4 -1.0410 0.0331
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-9 4 7 -1.8237 0.0692
-9 4 8 -0.5407 0.0064
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-9 4 11 1.5514 0.0046
-9 4 12 3.0141 0.0632
-9 5 1 2.6688 -0.1239
-9 5 2 2.7403 -0.1746
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8 -7 4 1.7476 -0.0531
8 -7 5 -2.0028 -0.0543
8 -7 6 2.8398 0.0002
8 -7 7 -0.6744 -0.0169
8 -7 8 1.5109 0.0165
8 -7 9 -1.0393 0.0291
8 -7 10 -0.3580 0.0066
8 -7 11 -0.9728 0.0603
8 -6 0 -4.3220 -0.0366
8 -6 1 -2.5635 -0.0733
8 -6 2 -2.4847 0.0409
8 -6 3 -0.7956 0.0498
8 -6 4 -0.6697 0.0031
8 -6 5 -1.8875 -0.0001
8 -6 6 -0.3296 -0.0086
8 -6 7 -3.0311 -0.0365
8 -6 8 -0.9496 -0.0394
8 -6 9 -1.4231 0.0290
8 -6 10 0.5701 -0.0320
8 -6 11 -2.6024 -0.0768
8 -5 0 1.4298 0.5173
8 -5 1 4.1191 0.3014
8 -5 2 0.3522 0.0061
8 -5 3 2.5464 -0.1508
8 -5 4 -0.6904 -0.0858
8 -5 5 2.2663 0.0999
8 -5 6 2.1933 0.0696
8 -5 7 2.0770 -0.0067
8 -5 8 2.2913 -0.0668
8 -5 9 0.9401 0.0604
8 -5 10 1.5676 -0.0017
8 -5 11 -0.2514 -0.0531
8 -4 0 -3.7092 -0.9121
8 -4 1 0.8792 -0.4971
8 -4 2 -2.8236 0.0642
8 -4 3 1.9101 0.2201
8 -4 4 -2.7796 0.0183
8 -4 5 0.5812 -0.0770
8 -4 6 -3.2576 -0.0620
8 -4 7 -2.0256 0.0526
8 -4 8 -1.8094 0.0873
8 -4 9 -0.6606 0.0189
8 -4 10 -0.7029 -0.0922
8 -4 11 -1.2741 -0.0074
8 -3 0 -1.1339 1.0605
8 -3 1 1.4047 0.4919
8 -3 2 -2.0329 -0.0561
8 -3 3 1.1523 -0.2582
8 -3 4 -1.5651 -0.0685
8 -3 5 2.6123 0.1274
8 -3 6 -0.0970 0.0703
8 -3 7 2.8166 -0.1112
8 -3 8 1.4175 -0.0333
8 -3 9 1.6659 0.0162
8 -3 10 -0.1394 0.0256
8 -3 11 0.4668 0.0251
8 -2 0 2.5356 -0.9621
8 -2 1 0.9340 -0.4330
8 -2 2 0.8795 0.1301
8 -2 3 1.0308 0.1907
8 -2 4 0.5231 0.0244
8 -2 5 0.9563 -0.1209
8 -2 6 -1.7908 -0.0291
8 -2 7 -0.3209 0.0413
8 -2 8 -1.8277 0.0570
8 -2 9 -1.0256 -0.0125
8 -2 10 -0.5221 -0.0611
8 -1 0 0.4351 0.6617
8 -1 1 -3.6709 0.2457
8 -1 2 -0.6257 -0.0401
8 -1 3 -2.8085 -0.1476
8 -1 4 -0.7692 0.0267
8 -1 5 -1.4941 0.0720
8 -1 6 -0.9508 0.0170
8 -1 7 0.3563 -0.0328
8 -1 8 0.9255 -0.0445
8 -1 9 -0.3692 0.0886
8 -1 10 -0.2925 -0.0712
8 0 0 4.7464 -0.2020
8 0 1 0.2983 -0.0868
8 0 2 4.1167 0.0804
8 0 3 1.4191 -0.0509
8 0 4 2.9769 -0.0405
8 0 5 1.2970 -0.0002
8 0 6 1.4976 0.0392
8 0 7 -0.0680 0.0221
8 0 8 1.4966 -0.0269
8 0 9 0.2263 0.0397
8 1 0 -0.5174 -0.2460
8 1 1 -3.0955 -0.2403
8 1 2 -1.2941 0.0364
8 1 3 -3.0996 0.0668
8 1 4 -1.9632 0.0853
8 1 5 -1.2777 -0.0138
8 1 6 -0.8536 -0.0872
8 1 7 -1.5100 -0.0252
8 1 8 0.9051 0.1111
8 1 9 -1.4582 0.0154
8 2 0 -0.6232 0.6822
8 2 1 0.6656 0.3635
8 2 2 1.6233 0.0221
8 2 3 1.2880 -0.2207
8 2 4 1.1111 -0.0683
8 2 5 2.0730 0.0988
8 2 6 0.0873 0.0204
8 2 7 -0.1400 -0.0356
8 2 8 0.6683 -0.0483
8 3 0 -0.3181 -0.8555
8 3 1 1.8328 -0.4782
8 3 2 -0.0390 0.0514
8 3 3 -0.7949 0.1961
8 3 4 -1.2322 0.0806
8 3 5 -0.0334 -0.0987
8 3 6 -2.0029 -0.1156
8 3 7 0.7156 0.1133
8 4 0 -2.0712 0.8961
8 4 1 -0.3696 0.3671
8 4 2 -2.0271 -0.0466
8 4 3 -0.7680 -0.1818
8 4 4 0.7143 0.0017
8 4 5 1.0883 0.0709
8 4 6 -1.1252 0.1069
8 5 0 0.6209 -0.6482
8 5 1 2.9186 -0.3010
8 5 2 1.6435 0.1152
8 5 3 1.3768 0.1287
8 5 4 1.5385 -0.0307
8 6 0 -0.1937 0.2699
8 6 1 -1.7578 0.0435
8 6 2 -3.1848 -0.0430
8 6 3 -2.4572 -0.0639
8 7 0 0.4194 -0.0054
8 7 1 1.6015 0.1393
9 -11 0 -0.1237 0.1937
9 -11 1 -2.2023 0.0294
9 -11 2 -1.1176 -0.0094
9 -11 3 -1.8496 -0.1732
9 -11 4 -0.9481 -0.0914
9 -11 5 0.4892 -0.0213
9 -10 0 1.8998 -0.4812
9 -10 1 0.8072 -0.3275
9 -10 2 2.7159 0.0738
9 -10 3 0.7960 0.1261
9 -10 4 1.9666 0.1088
9 -10 5 -0.0304 -0.0580
9 -10 6 0.5015 -0.1051
9 -10 7 -0.3726 0.0048
9 -9 0 -0.3661 0.7067
9 -9 1 -1.1819 0.4278
9 -9 2 -1.3488 -0.0116
9 -9 3 -1.8579 -0.1539
9 -9 4 0.2694 -0.1006
9 -9 5 -2.2700 0.1430
9 -9 6 0.7624 0.0929
9 -9 7 -1.4306 -0.0098
9 -9 8 1.0637 -0.0879
9 -8 0 -1.3992 -0.8094
9 -8 1 1.2897 -0.3758
9 -8 2 0.3357 -0.0209
9 -8 3 1.4757 0.2422
9 -8 4 1.2357 -0.0182
9 -8 5 -0.2138 -0.0350
9 -8 6 1.9304 -0.0363
9 -8 7 0.0378 0.0794
9 -8 8 1.2341 0.1177
9 -8 9 -0.1937 -0.0411
9 -7 0 -0.5828 0.6488
9 -7 1 1.2875 0.3683
9 -7 2 -1.6672 -0.0415
9 -7 3 0.3316 -0.1332
9 -7 4 -2.2036 -0.0783
9 -7 5 -0.4242 0.0650
9 -7 6 -0.2802 0.0484
9 -7 7 -0.1471 -0.0847
9 -7 8 -0.1747 -0.0716
9 -7 9 -0.5210 -0.0019
9 -6 0 -2.9678 -0.4306
9 -6 1 0.6542 -0.1683
9 -6 2 -0.7408 0.0551
9 -6 3 2.6690 0.0359
9 -6 4 -1.0930 -0.0239
9 -6 5 1.5101 -0.0888
9 -6 6 -1.3681 -0.0077
9 -6 7 -0.9331 0.0261
9 -6 8 -1.1798 0.0120
9 -6 9 -0.3924 -0.0353
9 -5 0 0.5341 0.0619
9 -5 1 1.1681 -0.0326
9 -5 2 -1.3956 -0.0033
9 -5 3 0.3831 0.0342
9 -5 4 -2.0882 0.0254
9 -5 5 2.2803 0.0434
9 -5 6 1.3039 0.0325
9 -5 7 1.9496 0.0151
9 -5 8 0.9698 -0.0425
9 -5 9 0.9854 -0.0624
9 -4 0 -0.2256 0.3430
9 -4 1 -0.1215 0.2370
9 -4 2 0.7976 0.0081
9 -4 3 1.0893 -0.0897
9 -4 4 -0.9033 -0.1154
9 -4 5 -0.9730 0.0729
9 -4 6 -2.7555 0.0731
9 -4 7 -1.9674 0.0136
9 -4 8 -0.3219 -0.0168
9 -4 9 0.7001 0.0203
9 -3 0 2.2961 -0.6569
9 -3 1 -1.6727 -0.3602
9 -3 2 0.1573 0.0465
9 -3 3 -1.3712 0.1784
9 -3 4 1.2129 0.0231
9 -3 5 1.9758 -0.0992
9 -3 6 2.4231 -0.0665
9 -3 7 1.4502 0.0499
9 -3 8 0.9166 0.0439
9 -3 9 -0.6638 -0.0201
9 -2 0 1.9733 0.8156
9 -2 1 -1.3821 0.4097
9 -2 2 2.1777 -0.0229
9 -2 3 -0.5856 -0.2731
9 -2 4 0.7272 -0.0521
9 -2 5 -2.1527 0.1041
9 -2 6 -2.0205 0.1066
9 -2 7 -1.8113 -0.0608
9 -2 8 0.0698 -0.1909
9 -2 9 -1.3485 -0.0129
9 -1 0 0.5152 -0.7877
9 -1 1 -1.9497 -0.3718
9 -1 2 -0.3767 0.1264
9 -1 3 -1.8026 0.1360
9 -1 4 0.1346 0.0201
9 -1 5 0.0302 -0.1017
9 -1 6 1.0492 -0.0162
9 -1 7 0.7008 0.0844
9 -1 8 1.1958 0.0699
9 0 0 1.1772 0.5683
9 0 1 1.3841 0.2365
9 0 2 1.4849 -0.0374
9 0 3 1.1867 -0.1524
9 0 4 0.6528 0.0106
9 0 5 0.6832 0.1607
9 0 6 -0.4271 0.0337
9 0 7 -0.2977 -0.1042
9 0 8 0.7169 -0.0300
9 1 0 -2.5068 -0.3111
9 1 1 -0.8929 -0.0690
9 1 2 -0.8462 0.0951
9 1 3 -0.3484 -0.0166
9 1 4 -0.6311 -0.0545
9 1 5 1.0440 0.0036
9 1 6 -0.7071 -0.0660
9 1 7 -0.0851 -0.0064
9 2 0 -0.0138 -0.0422
9 2 1 1.1111 -0.1015
9 2 2 0.3455 0.0008
9 2 3 -0.6082 -0.0254
9 2 4 -0.5507 0.0501
9 2 5 0.4048 0.0164
9 2 6 -1.3958 -0.0825
9 3 0 -0.4729 0.3719
9 3 1 0.1086 0.1956
9 3 2 -0.2262 0.0271
9 3 3 -0.7994 -0.1196
9 3 4 0.5999 0.0012
9 3 5 0.1273 0.0555
9 4 0 0.1497 -0.6535
9 4 1 0.2896 -0.3080
9 4 2 0.1515 0.0967
9 4 3 0.0471 0.1637
9 4 4 1.7501 -0.0094
9 5 0 1.7435 0.5815
9 5 1 0.7817 0.2426
9 5 2 -0.2235 -0.0399
9 6 0 -0.8779 -0.5948
10 -10 0 1.2236 -0.1016
10 -10 1 2.0066 -0.0420
10 -10 2 1.7035 0.0188
10 -10 3 0.2951 -0.0041
10 -10 4 0.4719 0.0470
10 -9 0 -2.8119 -0.2970
10 -9 1 -0.9777 -0.1335
10 -9 2 -2.1644 -0.0330
10 -9 3 0.2335 0.1497
10 -9 4 -0.2364 0.0115
10 -9 5 -0.1956 -0.0263
10 -9 6 -1.7478 -0.0623
10 -8 0 0.5235 0.6388
10 -8 1 2.9936 0.3992
10 -8 2 0.4043 -0.0659
10 -8 3 1.4384 -0.1724
10 -8 4 -1.5321 -0.1095
10 -8 5 1.5166 0.0762
10 -8 6 0.6484 0.0787
10 -8 7 2.4181 0.0015
10 -7 0 -2.4704 -0.8807
10 -7 1 -1.4902 -0.4466
10 -7 2 -1.1452 0.0702
10 -7 3 0.5858 0.1874
10 -7 4 -1.3563 0.0866
10 -7 5 0.8433 -0.1412
10 -7 6 -1.6431 -0.0600
10 -7 7 -0.7861 0.0789
10 -6 0 1.0016 0.9204
10 -6 1 0.5796 0.4377
10 -6 2 1.2574 -0.0424
10 -6 3 -0.4563 -0.2166
10 -6 4 -0.8647 -0.0568
10 -6 5 0.5727 0.0611
10 -6 6 0.5681 0.1362
10 -6 7 0.5099 0.0242
10 -6 8 0.9087 -0.1117
10 -5 0 0.2258 -0.6674
10 -5 1 -1.1017 -0.2878
10 -5 2 1.7933 -0.0001
10 -5 3 -0.2917 0.1577
10 -5 4 1.2372 -0.0318
10 -5 5 0.1638 -0.0327
10 -5 6 0.3874 0.0117
10 -5 7 -1.4860 0.0416
10 -5 8 -0.4875 -0.0604
10 -4 0 0.9136 0.3504
10 -4 1 -1.6004 0.1811
10 -4 2 0.7312 -0.0166
10 -4 3 -2.5680 0.0272
10 -4 4 -0.3880 -0.0567
10 -4 5 -0.9808 0.0214
10 -4 6 0.7828 -0.0096
10 -4 7 -0.7159 0.0532
10 -4 8 1.4727 -0.1087
10 -3 0 0.8570 0.1335
10 -3 1 -1.0409 0.1293
10 -3 2 1.6433 -0.0349
10 -3 3 0.1839 -0.1151
10 -3 4 1.7554 -0.0891
10 -3 5 0.2953 0.0686
10 -3 6 0.6381 0.0837
10 -3 7 -0.5903 0.0358
10 -2 0 0.1427 -0.5266
10 -2 1 0.1844 -0.2610
10 -2 2 0.4624 -0.0280
10 -2 3 -0.6392 0.1406
10 -2 4 -0.5406 0.0249
10 -2 5 -0.8977 -0.0432
10 -2 6 -0.7688 -0.0061
10 -2 7 -1.6096 0.0530
10 -1 0 -1.0915 0.8102
10 -1 1 -0.4145 0.5285
10 -1 2 -0.9238 -0.0776
10 -1 3 -0.1645 -0.1688
10 -1 4 -0.1639 -0.1009
10 -1 5 0.7227 0.1699
10 -1 6 0.9702 0.1220
10 0 0 -0.2935 -0.9240
10 0 1 0.5928 -0.3616
10 0 2 0.8299 0.0111
10 0 3 1.0528 0.1966
10 0 4 0.4207 0.0255
10 0 5 0.5269 -0.0249
10 0 6 -1.2426 -0.1166
10 1 0 0.0430 0.7754
10 1 1 -0.3313 0.3590
10 1 2 0.0441 -0.1036
10 1 3 -1.4099 -0.2290
10 1 4 -1.0882 -0.0224
10 1 5 -0.1778 0.0991
10 2 0 -0.0390 -0.4524
10 2 1 -0.6894 -0.1365
10 2 2 0.8257 0.0173
10 2 3 0.0674 0.0476
10 2 4 1.3959 0.0456
10 3 0 0.8682 0.0323
10 3 1 -0.0460 0.0367
10 3 2 0.1744 -0.0273
10 3 3 -0.9182 0.0956
10 4 0 0.1976 0.2021
10 4 1 -0.8209 0.1889
11 -9 0 -0.3325 0.0394
11 -9 1 -0.0234 -0.0567
11 -9 2 -1.0632 -0.0248
11 -8 0 -0.2197 -0.3237
11 -8 1 0.0325 -0.1981
11 -8 2 0.6012 0.1169
11 -8 3 0.0567 0.1539
11 -8 4 -0.3221 0.0193
11 -7 0 -0.2235 0.7101
11 -7 1 -0.9572 0.3604
11 -7 2 1.1563 -0.0642
11 -7 3 -1.0190 -0.1765
11 -7 4 0.0549 -0.0627
11 -7 5 -0.9112 0.0599
11 -6 0 -0.2028 -0.8958
11 -6 1 0.0835 -0.4561
11 -6 2 1.9438 -0.0259
11 -6 3 -1.6590 0.2054
11 -6 4 1.5007 0.0149
11 -6 5 0.6003 -0.1285
11 -5 0 -0.3632 0.9209
11 -5 1 0.0278 0.4782
11 -5 2 1.6245 -0.0450
11 -5 3 -1.5640 -0.1682
11 -5 4 0.3761 -0.0798
11 -5 5 -1.0060 0.0438
11 -4 0 -2.1796 -0.5664
11 -4 1 -1.3881 -0.2499
11 -4 2 -0.3256 0.0611
11 -4 3 -1.1298 0.1006
11 -4 4 0.0391 -0.0214
11 -4 5 0.0925 -0.0180
11 -3 0 0.6022 0.3232
11 -3 1 1.9701 0.1126
11 -3 2 1.1786 -0.1234
11 -3 3 0.5503 -0.0349
11 -3 4 -0.1367 0.0140
11 -3 5 0.9472 0.0800
11 -2 0 -1.4898 0.1293
11 -2 1 0.1648 0.1744
11 -2 2 -0.3587 -0.0978
11 -2 3 0.4873 -0.0508
11 -2 4 -0.4242 -0.1101
11 -2 5 0.1555 0.0634
11 -1 0 -0.8428 -0.4011
11 -1 1 -0.6037 -0.2434
11 -1 2 -1.2630 -0.0684
11 -1 3 -0.7232 0.1697
11 -1 4 -0.8913 0.0493
11 0 0 0.7539 0.8722
11 0 1 1.1924 0.4230
11 0 2 2.0132 -0.0406
11 0 3 1.5683 -0.1986
11 1 0 -0.2248 -0.7407
11 1 1 -1.7290 -0.4023
11 1 2 -1.6256 -0.0217
11 2 0 0.3661 0.6402
11 2 1 1.1271 0.2388
12 -6 0 -0.8938 0.4615
12 -6 1 1.6522 0.2406
12 -5 0 -1.9911 -0.6628
12 -5 1 0.7141 -0.3833
12 -5 2 0.4332 0.1150
12 -4 0 -1.7411 0.8311
12 -4 1 0.4611 0.4069
12 -4 2 -1.5495 -0.0404
12 -3 0 -0.6493 -0.6985
12 -3 1 1.8440 -0.3282
12 -3 2 1.3559 -0.0056
12 -2 0 -0.2632 0.5256
12 -2 1 0.7557 0.1151
12 -1 0 -1.5266 0.0106
12 -1 1 -0.6361 -0.0793
0 0 0 0.0 0.0
_shelx_fab_checksum                85283
;
_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
Cu1A Cu 0.59959(5) 0.42291(4) 0.49686(4) 0.01712(15) Uani 1 1 d . U . . .
Cl1A Cl 0.78432(10) 0.58540(10) 0.46021(8) 0.0213(2) Uani 1 1 d . U . . .
S1A S 0.59703(18) 0.14961(15) 0.42672(13) 0.0307(5) Uani 0.703(4) 1 d D U P A 1
S1Z S 0.5746(4) 0.1469(3) 0.3239(3) 0.0255(12) Uani 0.297(4) 1 d D U P A 2
O1A O 0.6131(3) 0.2752(3) 0.3956(3) 0.0498(11) Uani 1 1 d D U . . .
O2A O 0.5450(3) 0.5504(3) 0.5881(2) 0.0197(6) Uani 1 1 d . U . . .
N3A N 0.6687(2) 0.2704(3) 0.7254(2) 0.0378(11) Uani 1 1 d G U . . .
C2A C 0.7962(2) 0.2524(3) 0.7281(2) 0.0291(11) Uani 1 1 d G U . . .
N2A N 0.87447(18) 0.2969(3) 0.6695(2) 0.0194(8) Uani 1 1 d G U . . .
C1A C 0.8252(2) 0.3594(3) 0.60821(19) 0.0225(10) Uani 1 1 d G U . . .
N1A N 0.6976(2) 0.3774(3) 0.6055(2) 0.0294(10) Uani 1 1 d G U . . .
C3A C 0.6194(2) 0.3329(3) 0.6641(2) 0.0416(14) Uani 1 1 d G U . . .
N4A N 0.8960(3) 0.3964(3) 0.5547(3) 0.0219(8) Uani 1 1 d . U . . .
H4AA H 0.975789 0.382653 0.556222 0.026 Uiso 1 1 calc R U . . .
H4AB H 0.866228 0.436075 0.515493 0.026 Uiso 1 1 calc R U . . .
C4A C 0.7159(6) 0.0890(5) 0.3799(5) 0.0565(17) Uani 1 1 d D U . . .
H4AC H 0.712576 0.094493 0.312740 0.085 Uiso 0.703(4) 1 calc R U P A 1
H4AD H 0.699244 0.001450 0.376903 0.085 Uiso 0.703(4) 1 calc R U P A 1
H4AE H 0.804820 0.136121 0.422879 0.085 Uiso 0.703(4) 1 calc R U P A 1
H4AF H 0.706254 0.002625 0.340020 0.085 Uiso 0.297(4) 1 calc R U P A 2
H4AG H 0.711795 0.092962 0.448276 0.085 Uiso 0.297(4) 1 calc R U P A 2
H4AH H 0.802602 0.141729 0.380197 0.085 Uiso 0.297(4) 1 calc R U P A 2
N5A N 0.8400(4) 0.1968(4) 0.7815(3) 0.0317(10) Uani 1 1 d . U . . .
H5AA H 0.790577 0.167886 0.818377 0.038 Uiso 1 1 calc R U . . .
H5AB H 0.920774 0.185602 0.782932 0.038 Uiso 1 1 calc R U . . .
C5A C 0.4565(8) 0.0422(8) 0.3348(8) 0.055(3) Uani 0.703(4) 1 d D U P A 1
H5AC H 0.447363 -0.041171 0.340918 0.083 Uiso 0.703(4) 1 calc R U P A 1
H5AD H 0.469582 0.040387 0.268507 0.083 Uiso 0.703(4) 1 calc R U P A 1
H5AE H 0.374928 0.068205 0.344380 0.083 Uiso 0.703(4) 1 calc R U P A 1
C5Z C 0.4284(15) 0.097(2) 0.3666(17) 0.049(6) Uani 0.297(4) 1 d D U P A 2
H5ZA H 0.387823 0.007407 0.332397 0.074 Uiso 0.297(4) 1 calc R U P A 2
H5ZB H 0.363589 0.143246 0.352357 0.074 Uiso 0.297(4) 1 calc R U P A 2
H5ZC H 0.453493 0.112351 0.438550 0.074 Uiso 0.297(4) 1 calc R U P A 2
N6A N 0.5057(4) 0.3506(6) 0.6643(4) 0.0639(18) Uani 1 1 d . U . . .
H6AA H 0.474117 0.391767 0.626980 0.077 Uiso 1 1 calc R U . . .
H6AB H 0.457145 0.321938 0.701722 0.077 Uiso 1 1 calc R U . . .
C6A C 0.6346(5) 0.6419(6) 0.6738(4) 0.0411(14) Uani 1 1 d . U . . .
H6AC H 0.704114 0.694043 0.653577 0.062 Uiso 1 1 calc R U . . .
H6AD H 0.676851 0.600706 0.716411 0.062 Uiso 1 1 calc R U . . .
H6AE H 0.584940 0.694084 0.710744 0.062 Uiso 1 1 calc R U . . .
Cu1B Cu 0.36267(5) -0.00933(5) 0.94295(4) 0.01930(15) Uani 1 1 d . U . . .
Cl1B Cl 0.23480(10) -0.03254(12) 1.07864(9) 0.0311(3) Uani 1 1 d . U . . .
S1B S 0.13946(15) -0.25314(14) 0.84518(12) 0.0492(4) Uani 1 1 d D U . . .
O1B O 0.2283(3) -0.1391(4) 0.8332(3) 0.0471(10) Uani 1 1 d D U . . .
N1B N 0.3004(2) 0.1180(3) 0.8914(2) 0.0285(9) Uani 1 1 d G U . . .
C3B C 0.38537(17) 0.1757(3) 0.8429(2) 0.0315(11) Uani 1 1 d G U . . .
N3B N 0.3353(2) 0.2317(3) 0.7764(2) 0.0327(10) Uani 1 1 d G U . . .
C2B C 0.2003(2) 0.2299(3) 0.7584(2) 0.0324(12) Uani 1 1 d G U . . .
N2B N 0.11534(18) 0.1722(3) 0.8069(2) 0.0378(11) Uani 1 1 d G U . . .
C1B C 0.1654(2) 0.1163(3) 0.8734(2) 0.0412(14) Uani 1 1 d G U . . .
O2B O 0.4794(3) -0.1124(3) 0.9667(2) 0.0193(6) Uani 1 1 d . U . . .
N4B N 0.0915(4) 0.0744(6) 0.9221(4) 0.0669(19) Uani 1 1 d . U . . .
H4BA H 0.008213 0.080248 0.914485 0.080 Uiso 1 1 calc R U . . .
H4BB H 0.122168 0.038836 0.964401 0.080 Uiso 1 1 calc R U . . .
C4B C 0.1109(15) -0.3616(11) 0.7254(7) 0.104(5) Uani 0.703(4) 1 d D U P A 1
H4BC H 0.074991 -0.326729 0.675313 0.155 Uiso 0.703(4) 1 calc R U P A 1
H4BD H 0.046066 -0.438917 0.720264 0.155 Uiso 0.703(4) 1 calc R U P A 1
H4BE H 0.195636 -0.379315 0.714114 0.155 Uiso 0.703(4) 1 calc R U P A 1
C4Y C 0.1673(19) -0.3978(12) 0.7792(17) 0.052(6) Uani 0.297(4) 1 d D U P A 2
H4YA H 0.084530 -0.464923 0.762447 0.078 Uiso 0.297(4) 1 calc R U P A 2
H4YB H 0.239061 -0.415758 0.821124 0.078 Uiso 0.297(4) 1 calc R U P A 2
H4YC H 0.193604 -0.391798 0.717920 0.078 Uiso 0.297(4) 1 calc R U P A 2
N5B N 0.1532(4) 0.2753(5) 0.6978(3) 0.0422(12) Uani 1 1 d . U . . .
H5BA H 0.066895 0.270929 0.685524 0.051 Uiso 1 1 calc R U . . .
H5BB H 0.205662 0.312102 0.666435 0.051 Uiso 1 1 calc R U . . .
C5B C -0.0233(7) -0.2287(10) 0.8424(9) 0.077(4) Uani 0.703(4) 1 d D U P A 1
H5BC H -0.020259 -0.161983 0.902764 0.116 Uiso 0.703(4) 1 calc R U P A 1
H5BD H -0.086947 -0.305828 0.839051 0.116 Uiso 0.703(4) 1 calc R U P A 1
H5BE H -0.052271 -0.204907 0.783724 0.116 Uiso 0.703(4) 1 calc R U P A 1
C5Y C -0.008(2) -0.278(2) 0.752(2) 0.088(9) Uani 0.297(4) 1 d D U P A 2
H5YA H -0.045292 -0.206338 0.769521 0.133 Uiso 0.297(4) 1 calc R U P A 2
H5YB H -0.074626 -0.353598 0.748937 0.133 Uiso 0.297(4) 1 calc R U P A 2
H5YC H 0.014986 -0.288658 0.687606 0.133 Uiso 0.297(4) 1 calc R U P A 2
N6B N 0.5077(4) 0.1798(4) 0.8587(4) 0.0406(12) Uani 1 1 d . U . . .
H6BA H 0.560256 0.217507 0.827906 0.049 Uiso 1 1 calc R U . . .
H6BB H 0.541080 0.144831 0.900543 0.049 Uiso 1 1 calc R U . . .
C6B C 0.4882(6) -0.2222(5) 0.8974(5) 0.0453(14) Uani 1 1 d . U . . .
H6BC H 0.449729 -0.294585 0.916413 0.068 Uiso 1 1 calc R U . . .
H6BD H 0.582613 -0.217345 0.896713 0.068 Uiso 1 1 calc R U . . .
H6BE H 0.438265 -0.231002 0.830863 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A Cu1A 3.0122(10) 2_666 ?
Cu1A Cl1A 2.6288(11) . ?
Cu1A O1A 1.962(3) . ?
Cu1A O2A 1.936(3) . ?
Cu1A O2A 1.921(3) 2_666 ?
Cu1A N1A 1.9839(18) . ?
S1A O1A 1.621(4) . ?
S1A C4A 1.693(6) . ?
S1A C5A 1.775(6) . ?
S1Z O1A 1.483(5) . ?
S1Z C4A 1.902(6) . ?
S1Z C5Z 1.784(8) . ?
O2A C6A 1.417(6) . ?
N3A C2A 1.3900 . ?
N3A C3A 1.3900 . ?
C2A N2A 1.3900 . ?
C2A N5A 1.224(4) . ?
N2A C1A 1.3900 . ?
C1A N1A 1.3900 . ?
C1A N4A 1.248(4) . ?
N1A C3A 1.3900 . ?
C3A N6A 1.249(4) . ?
N4A H4AA 0.8800 . ?
N4A H4AB 0.8800 . ?
C4A H4AC 0.9800 . ?
C4A H4AD 0.9800 . ?
C4A H4AE 0.9800 . ?
C4A H4AF 0.9800 . ?
C4A H4AG 0.9800 . ?
C4A H4AH 0.9800 . ?
N5A H5AA 0.8800 . ?
N5A H5AB 0.8800 . ?
C5A H5AC 0.9800 . ?
C5A H5AD 0.9800 . ?
C5A H5AE 0.9800 . ?
C5Z H5ZA 0.9800 . ?
C5Z H5ZB 0.9800 . ?
C5Z H5ZC 0.9800 . ?
N6A H6AA 0.8800 . ?
N6A H6AB 0.8800 . ?
C6A H6AC 0.9800 . ?
C6A H6AD 0.9800 . ?
C6A H6AE 0.9800 . ?
Cu1B Cu1B 3.0049(10) 2_657 ?
Cu1B Cl1B 2.5784(12) . ?
Cu1B O1B 1.952(4) . ?
Cu1B N1B 2.001(2) . ?
Cu1B O2B 1.933(3) . ?
Cu1B O2B 1.930(3) 2_657 ?
S1B O1B 1.517(4) . ?
S1B C4B 1.762(7) . ?
S1B C4Y 1.789(8) . ?
S1B C5B 1.781(7) . ?
S1B C5Y 1.784(8) . ?
N1B C3B 1.3900 . ?
N1B C1B 1.3900 . ?
C3B N3B 1.3900 . ?
C3B N6B 1.253(4) . ?
N3B C2B 1.3900 . ?
C2B N2B 1.3900 . ?
C2B N5B 1.227(4) . ?
N2B C1B 1.3900 . ?
C1B N4B 1.236(4) . ?
O2B C6B 1.412(6) . ?
N4B H4BA 0.8800 . ?
N4B H4BB 0.8800 . ?
C4B H4BC 0.9800 . ?
C4B H4BD 0.9800 . ?
C4B H4BE 0.9800 . ?
C4Y H4YA 0.9800 . ?
C4Y H4YB 0.9800 . ?
C4Y H4YC 0.9800 . ?
N5B H5BA 0.8800 . ?
N5B H5BB 0.8800 . ?
C5B H5BC 0.9800 . ?
C5B H5BD 0.9800 . ?
C5B H5BE 0.9800 . ?
C5Y H5YA 0.9800 . ?
C5Y H5YB 0.9800 . ?
C5Y H5YC 0.9800 . ?
N6B H6BA 0.8800 . ?
N6B H6BB 0.8800 . ?
C6B H6BC 0.9800 . ?
C6B H6BD 0.9800 . ?
C6B H6BE 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
Cl1A Cu1A Cu1A 94.43(3) . 2_666 ?
O1A Cu1A Cu1A 132.66(11) . 2_666 ?
O1A Cu1A Cl1A 96.31(13) . . ?
O1A Cu1A N1A 91.64(16) . . ?
O2A Cu1A Cu1A 38.47(8) . 2_666 ?
O2A Cu1A Cu1A 38.82(9) 2_666 2_666 ?
O2A Cu1A Cl1A 93.57(9) . . ?
O2A Cu1A Cl1A 93.35(9) 2_666 . ?
O2A Cu1A O1A 167.52(13) . . ?
O2A Cu1A O1A 94.51(15) 2_666 . ?
O2A Cu1A O2A 77.28(13) 2_666 . ?
O2A Cu1A N1A 93.23(12) . . ?
O2A Cu1A N1A 160.30(11) 2_666 . ?
N1A Cu1A Cu1A 129.54(9) . 2_666 ?
N1A Cu1A Cl1A 104.56(8) . . ?
O1A S1A C4A 102.0(3) . . ?
O1A S1A C5A 103.3(4) . . ?
C4A S1A C5A 96.6(4) . . ?
O1A S1Z C4A 98.4(3) . . ?
O1A S1Z C5Z 94.2(8) . . ?
C5Z S1Z C4A 109.3(8) . . ?
S1A O1A Cu1A 115.5(3) . . ?
S1Z O1A Cu1A 159.5(3) . . ?
Cu1A O2A Cu1A 102.72(13) 2_666 . ?
C6A O2A Cu1A 125.6(3) . 2_666 ?
C6A O2A Cu1A 123.3(3) . . ?
C2A N3A C3A 120.0 . . ?
N3A C2A N2A 120.0 . . ?
N5A C2A N3A 120.4(2) . . ?
N5A C2A N2A 119.6(2) . . ?
C1A N2A C2A 120.0 . . ?
N2A C1A N1A 120.0 . . ?
N4A C1A N2A 118.9(2) . . ?
N4A C1A N1A 121.1(2) . . ?
C1A N1A Cu1A 122.64(13) . . ?
C1A N1A C3A 120.0 . . ?
C3A N1A Cu1A 115.33(12) . . ?
N1A C3A N3A 120.0 . . ?
N6A C3A N3A 119.1(2) . . ?
N6A C3A N1A 120.9(2) . . ?
C1A N4A H4AA 120.0 . . ?
C1A N4A H4AB 120.0 . . ?
H4AA N4A H4AB 120.0 . . ?
S1A C4A H4AC 109.5 . . ?
S1A C4A H4AD 109.5 . . ?
S1A C4A H4AE 109.5 . . ?
S1Z C4A H4AF 109.5 . . ?
S1Z C4A H4AG 109.5 . . ?
S1Z C4A H4AH 109.5 . . ?
H4AC C4A H4AD 109.5 . . ?
H4AC C4A H4AE 109.5 . . ?
H4AD C4A H4AE 109.5 . . ?
H4AF C4A H4AG 109.5 . . ?
H4AF C4A H4AH 109.5 . . ?
H4AG C4A H4AH 109.5 . . ?
C2A N5A H5AA 120.0 . . ?
C2A N5A H5AB 120.0 . . ?
H5AA N5A H5AB 120.0 . . ?
S1A C5A H5AC 109.5 . . ?
S1A C5A H5AD 109.5 . . ?
S1A C5A H5AE 109.5 . . ?
H5AC C5A H5AD 109.5 . . ?
H5AC C5A H5AE 109.5 . . ?
H5AD C5A H5AE 109.5 . . ?
S1Z C5Z H5ZA 109.5 . . ?
S1Z C5Z H5ZB 109.5 . . ?
S1Z C5Z H5ZC 109.5 . . ?
H5ZA C5Z H5ZB 109.5 . . ?
H5ZA C5Z H5ZC 109.5 . . ?
H5ZB C5Z H5ZC 109.5 . . ?
C3A N6A H6AA 120.0 . . ?
C3A N6A H6AB 120.0 . . ?
H6AA N6A H6AB 120.0 . . ?
O2A C6A H6AC 109.5 . . ?
O2A C6A H6AD 109.5 . . ?
O2A C6A H6AE 109.5 . . ?
H6AC C6A H6AD 109.5 . . ?
H6AC C6A H6AE 109.5 . . ?
H6AD C6A H6AE 109.5 . . ?
Cl1B Cu1B Cu1B 97.63(4) . 2_657 ?
O1B Cu1B Cu1B 134.47(13) . 2_657 ?
O1B Cu1B Cl1B 95.62(11) . . ?
O1B Cu1B N1B 88.49(15) . . ?
N1B Cu1B Cu1B 128.49(9) . 2_657 ?
N1B Cu1B Cl1B 105.76(8) . . ?
O2B Cu1B Cu1B 38.89(9) . 2_657 ?
O2B Cu1B Cu1B 38.96(8) 2_657 2_657 ?
O2B Cu1B Cl1B 95.48(9) 2_657 . ?
O2B Cu1B Cl1B 96.37(9) . . ?
O2B Cu1B O1B 168.03(15) 2_657 . ?
O2B Cu1B O1B 96.46(16) . . ?
O2B Cu1B N1B 156.76(11) . . ?
O2B Cu1B N1B 92.80(12) 2_657 . ?
O2B Cu1B O2B 77.85(13) 2_657 . ?
O1B S1B C4B 100.6(5) . . ?
O1B S1B C4Y 114.3(8) . . ?
O1B S1B C5B 107.2(4) . . ?
O1B S1B C5Y 100.1(10) . . ?
C4B S1B C5B 100.2(7) . . ?
C5Y S1B C4Y 91.6(12) . . ?
S1B O1B Cu1B 123.6(2) . . ?
C3B N1B Cu1B 115.43(12) . . ?
C3B N1B C1B 120.0 . . ?
C1B N1B Cu1B 120.77(13) . . ?
N3B C3B N1B 120.0 . . ?
N6B C3B N1B 121.2(2) . . ?
N6B C3B N3B 118.8(2) . . ?
C3B N3B C2B 120.0 . . ?
N2B C2B N3B 120.0 . . ?
N5B C2B N3B 121.1(2) . . ?
N5B C2B N2B 118.9(2) . . ?
C2B N2B C1B 120.0 . . ?
N2B C1B N1B 120.0 . . ?
N4B C1B N1B 120.5(2) . . ?
N4B C1B N2B 119.3(2) . . ?
Cu1B O2B Cu1B 102.15(13) 2_657 . ?
C6B O2B Cu1B 126.4(3) . . ?
C6B O2B Cu1B 121.6(3) . 2_657 ?
C1B N4B H4BA 120.0 . . ?
C1B N4B H4BB 120.0 . . ?
H4BA N4B H4BB 120.0 . . ?
S1B C4B H4BC 109.5 . . ?
S1B C4B H4BD 109.5 . . ?
S1B C4B H4BE 109.5 . . ?
H4BC C4B H4BD 109.5 . . ?
H4BC C4B H4BE 109.5 . . ?
H4BD C4B H4BE 109.5 . . ?
S1B C4Y H4YA 109.5 . . ?
S1B C4Y H4YB 109.5 . . ?
S1B C4Y H4YC 109.5 . . ?
H4YA C4Y H4YB 109.5 . . ?
H4YA C4Y H4YC 109.5 . . ?
H4YB C4Y H4YC 109.5 . . ?
C2B N5B H5BA 120.0 . . ?
C2B N5B H5BB 120.0 . . ?
H5BA N5B H5BB 120.0 . . ?
S1B C5B H5BC 109.5 . . ?
S1B C5B H5BD 109.5 . . ?
S1B C5B H5BE 109.5 . . ?
H5BC C5B H5BD 109.5 . . ?
H5BC C5B H5BE 109.5 . . ?
H5BD C5B H5BE 109.5 . . ?
S1B C5Y H5YA 109.5 . . ?
S1B C5Y H5YB 109.5 . . ?
S1B C5Y H5YC 109.5 . . ?
H5YA C5Y H5YB 109.5 . . ?
H5YA C5Y H5YC 109.5 . . ?
H5YB C5Y H5YC 109.5 . . ?
C3B N6B H6BA 120.0 . . ?
C3B N6B H6BB 120.0 . . ?
H6BA N6B H6BB 120.0 . . ?
O2B C6B H6BC 109.5 . . ?
O2B C6B H6BD 109.5 . . ?
O2B C6B H6BE 109.5 . . ?
H6BC C6B H6BD 109.5 . . ?
H6BC C6B H6BE 109.5 . . ?
H6BD C6B H6BE 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
Cu1A N1A C3A N3A 164.2(2) . . . . ?
Cu1A N1A C3A N6A -17.4(5) . . . . ?
N3A C2A N2A C1A 0.0 . . . . ?
C2A N3A C3A N1A 0.0 . . . . ?
C2A N3A C3A N6A -178.4(5) . . . . ?
C2A N2A C1A N1A 0.0 . . . . ?
C2A N2A C1A N4A -178.5(3) . . . . ?
N2A C1A N1A Cu1A -163.1(2) . . . . ?
N2A C1A N1A C3A 0.0 . . . . ?
C1A N1A C3A N3A 0.0 . . . . ?
C1A N1A C3A N6A 178.4(5) . . . . ?
C3A N3A C2A N2A 0.0 . . . . ?
C3A N3A C2A N5A -179.5(4) . . . . ?
N4A C1A N1A Cu1A 15.5(3) . . . . ?
N4A C1A N1A C3A 178.5(4) . . . . ?
C4A S1A O1A Cu1A -139.4(3) . . . . ?
C4A S1Z O1A Cu1A -120.8(9) . . . . ?
N5A C2A N2A C1A 179.5(4) . . . . ?
C5A S1A O1A Cu1A 120.7(4) . . . . ?
C5Z S1Z O1A Cu1A -10.6(13) . . . . ?
Cu1B N1B C3B N3B 158.2(2) . . . . ?
Cu1B N1B C3B N6B -22.6(4) . . . . ?
Cu1B N1B C1B N2B -157.1(2) . . . . ?
Cu1B N1B C1B N4B 29.0(5) . . . . ?
N1B C3B N3B C2B 0.0 . . . . ?
C3B N1B C1B N2B 0.0 . . . . ?
C3B N1B C1B N4B -174.0(5) . . . . ?
C3B N3B C2B N2B 0.0 . . . . ?
C3B N3B C2B N5B -177.7(4) . . . . ?
N3B C2B N2B C1B 0.0 . . . . ?
C2B N2B C1B N1B 0.0 . . . . ?
C2B N2B C1B N4B 174.1(5) . . . . ?
C1B N1B C3B N3B 0.0 . . . . ?
C1B N1B C3B N6B 179.2(4) . . . . ?
C4B S1B O1B Cu1B -151.4(7) . . . . ?
C4Y S1B O1B Cu1B -115.4(9) . . . . ?
N5B C2B N2B C1B 177.7(4) . . . . ?
C5B S1B O1B Cu1B 104.2(5) . . . . ?
C5Y S1B O1B Cu1B 148.2(11) . . . . ?
N6B C3B N3B C2B -179.2(4) . . . . ?

