# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_mbb217
_database_code_depnum_ccdc_archive 'CCDC 2017318'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H6 Cu2 I2 N2 S'
_chemical_formula_sum            'C5 H6 Cu2 I2 N2 S'
_chemical_formula_weight         507.06
_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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.6410(4)
_cell_length_b                   8.5752(4)
_cell_length_c                   9.4222(5)
_cell_angle_alpha                67.325(2)
_cell_angle_beta                 67.177(2)
_cell_angle_gamma                81.785(2)
_cell_volume                     525.04(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6068
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.432
_shelx_estimated_absorpt_T_min   0.126
_exptl_absorpt_coefficient_mu    10.076
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1470 before and 0.0437 after correction. The Ratio of minimum to maximum transmission is 0.4793. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6767
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.210
_diffrn_reflns_theta_min         2.574
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2260
_reflns_number_total             2317
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.725
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.245
_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)+(0.0192P)²+0.6624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_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
I1 I 0.48063(3) 0.99175(3) 0.26641(3) 0.01095(8) Uani 1 1 d . . . . .
I2 I 0.94419(3) 0.75718(3) 0.46883(3) 0.00976(7) Uani 1 1 d . . . . .
Cu1 Cu 0.58688(6) 0.84714(6) 0.52292(6) 0.01355(11) Uani 1 1 d . . . . .
Cu2 Cu 0.15741(6) 0.92531(5) 0.52961(5) 0.01188(11) Uani 1 1 d . . . . .
S1 S 0.39974(12) 0.59789(11) 0.67154(11) 0.01028(17) Uani 1 1 d . . . . .
N1 N 0.1148(4) 0.7887(4) 0.7732(4) 0.0100(6) Uani 1 1 d . . . . .
N2 N 0.2075(4) 0.5753(4) 0.9830(4) 0.0117(6) Uani 1 1 d . . . . .
C1 C 0.2220(4) 0.6586(4) 0.8279(4) 0.0093(6) Uani 1 1 d . . . . .
C2 C -0.0240(5) 0.8371(4) 0.8889(5) 0.0121(7) Uani 1 1 d . . . . .
H2 H -0.106123 0.926078 0.856231 0.015 Uiso 1 1 calc R . . . .
C3 C -0.0497(5) 0.7592(5) 1.0554(5) 0.0134(7) Uani 1 1 d . . . . .
H3 H -0.145208 0.794907 1.137228 0.016 Uiso 1 1 calc R . . . .
C4 C 0.0704(5) 0.6275(4) 1.0961(4) 0.0134(7) Uani 1 1 d . . . . .
H4 H 0.055197 0.571347 1.209017 0.016 Uiso 1 1 calc R . . . .
C5 C 0.5276(5) 0.4445(5) 0.7871(5) 0.0171(8) Uani 1 1 d . . . . .
H5A H 0.641793 0.410818 0.711001 0.026 Uiso 1 1 calc GR . . . .
H5B H 0.446578 0.345053 0.863543 0.026 Uiso 1 1 calc GR . . . .
H5C H 0.564294 0.493757 0.849732 0.026 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
I1 Cu1 2.6385(5) . ?
I1 Cu1 2.6891(5) 2_676 ?
I1 Cu2 2.6712(5) . ?
I2 Cu1 2.6326(5) . ?
I2 Cu2 2.7265(5) 2_676 ?
I2 Cu2 2.6632(5) 1_655 ?
Cu1 Cu1 2.7202(9) 2_676 ?
Cu1 Cu2 2.7322(6) 2_676 ?
Cu1 S1 2.3635(9) . ?
Cu2 Cu2 2.7107(8) 2_576 ?
Cu2 N1 2.050(3) . ?
S1 C1 1.767(3) . ?
S1 C5 1.796(4) . ?
N1 C1 1.343(4) . ?
N1 C2 1.346(5) . ?
N2 C1 1.324(5) . ?
N2 C4 1.342(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.381(5) . ?

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
Cu1 I1 Cu1 61.397(17) . 2_676 ?
Cu1 I1 Cu2 75.071(15) . . ?
Cu2 I1 Cu1 61.288(14) . 2_676 ?
Cu1 I2 Cu2 117.689(16) . 1_655 ?
Cu1 I2 Cu2 61.275(14) . 2_676 ?
Cu2 I2 Cu2 60.378(16) 1_655 2_676 ?
I1 Cu1 I1 118.603(17) . 2_676 ?
I1 Cu1 Cu1 58.385(17) 2_676 2_676 ?
I1 Cu1 Cu1 60.218(17) . 2_676 ?
I1 Cu1 Cu2 59.034(14) 2_676 2_676 ?
I1 Cu1 Cu2 102.668(18) . 2_676 ?
I2 Cu1 I1 102.626(16) . 2_676 ?
I2 Cu1 I1 118.291(18) . . ?
I2 Cu1 Cu1 132.52(3) . 2_676 ?
I2 Cu1 Cu2 61.057(14) . 2_676 ?
Cu1 Cu1 Cu2 72.79(2) 2_676 2_676 ?
S1 Cu1 I1 106.74(3) . 2_676 ?
S1 Cu1 I1 102.21(3) . . ?
S1 Cu1 I2 107.55(3) . . ?
S1 Cu1 Cu1 119.34(3) . 2_676 ?
S1 Cu1 Cu2 155.07(3) . 2_676 ?
I1 Cu2 I2 100.631(15) . 2_676 ?
I1 Cu2 Cu1 59.678(14) . 2_676 ?
I1 Cu2 Cu2 115.69(2) . 2_576 ?
I2 Cu2 I1 104.617(16) 1_455 . ?
I2 Cu2 I2 119.624(16) 1_455 2_676 ?
I2 Cu2 Cu1 160.22(2) 1_455 2_676 ?
I2 Cu2 Cu1 57.667(14) 2_676 2_676 ?
I2 Cu2 Cu2 60.969(16) 1_455 2_576 ?
Cu2 Cu2 I2 58.655(16) 2_576 2_676 ?
Cu2 Cu2 Cu1 112.74(3) 2_576 2_676 ?
N1 Cu2 I1 129.28(8) . . ?
N1 Cu2 I2 102.30(8) . 2_676 ?
N1 Cu2 I2 102.16(8) . 1_455 ?
N1 Cu2 Cu1 97.43(8) . 2_676 ?
N1 Cu2 Cu2 114.92(8) . 2_576 ?
C1 S1 Cu1 99.82(11) . . ?
C1 S1 C5 101.35(17) . . ?
C5 S1 Cu1 106.84(13) . . ?
C1 N1 Cu2 125.1(2) . . ?
C1 N1 C2 116.4(3) . . ?
C2 N1 Cu2 118.4(2) . . ?
C1 N2 C4 115.8(3) . . ?
N1 C1 S1 114.7(3) . . ?
N2 C1 S1 118.5(3) . . ?
N2 C1 N1 126.8(3) . . ?
N1 C2 C3 121.3(3) . . ?
C4 C3 C2 116.8(3) . . ?
N2 C4 C3 122.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mbb235_1
_database_code_depnum_ccdc_archive 'CCDC 2017319'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Cu2 I2 N2 S'
_chemical_formula_sum            'C6 H8 Cu2 I2 N2 S'
_chemical_formula_weight         521.08
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.5758(6)
_cell_length_b                   9.4445(9)
_cell_length_c                   9.9008(8)
_cell_angle_alpha                61.958(3)
_cell_angle_beta                 82.979(3)
_cell_angle_gamma                66.443(2)
_cell_volume                     571.24(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3268
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.403
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    9.266
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0524 before and 0.0322 after correction. The Ratio of minimum to maximum transmission is 0.8667. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5668
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.228
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2295
_reflns_number_total             2468
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.604
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.072
_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)+(0.0150P)²+0.3139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0415
_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:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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
I1 I 0.48846(3) 0.25679(3) 1.00939(2) 0.01288(6) Uani 1 1 d . . . . .
I2 I 0.93229(3) 0.48574(3) 0.78258(2) 0.01337(6) Uani 1 1 d . . . . .
Cu1 Cu 0.57493(6) 0.53595(5) 0.85950(5) 0.01609(10) Uani 1 1 d . . . . .
Cu2 Cu 0.15408(6) 0.53432(5) 0.93453(5) 0.01481(10) Uani 1 1 d . . . . .
S1 S 0.36240(11) 0.69746(11) 0.63458(9) 0.01251(17) Uani 1 1 d . . . . .
N1 N 0.0946(4) 0.7944(3) 0.8022(3) 0.0121(6) Uani 1 1 d . . . . .
N2 N 0.1601(4) 1.0250(4) 0.5893(3) 0.0156(6) Uani 1 1 d . . . . .
C1 C 0.1867(4) 0.8593(4) 0.6775(4) 0.0110(7) Uani 1 1 d . . . . .
C2 C -0.0402(5) 0.9123(4) 0.8406(4) 0.0157(7) Uani 1 1 d . . . . .
H2 H -0.111426 0.873467 0.926639 0.019 Uiso 1 1 calc R . . . .
C3 C -0.0775(5) 1.0889(4) 0.7576(4) 0.0170(7) Uani 1 1 d . . . . .
H3 H -0.170809 1.171523 0.785739 0.020 Uiso 1 1 calc R . . . .
C4 C 0.0279(5) 1.1388(5) 0.6316(4) 0.0181(8) Uani 1 1 d . . . . .
H4 H 0.005422 1.258786 0.572739 0.022 Uiso 1 1 calc R . . . .
C5 C 0.4751(5) 0.8214(5) 0.4750(4) 0.0167(7) Uani 1 1 d . . . . .
H5A H 0.374747 0.930486 0.400491 0.020 Uiso 1 1 calc R . . . .
H5B H 0.562064 0.852207 0.513175 0.020 Uiso 1 1 calc R . . . .
C6 C 0.5901(5) 0.7092(5) 0.3972(4) 0.0244(9) Uani 1 1 d . . . . .
H6A H 0.648518 0.775358 0.309131 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.503554 0.676987 0.361946 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.692060 0.603524 0.470666 0.037 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
I1 Cu1 2.6546(6) . ?
I1 Cu1 2.6894(5) 2_667 ?
I1 Cu2 2.6761(5) . ?
I2 Cu1 2.6351(5) . ?
I2 Cu2 2.7315(5) 2_667 ?
I2 Cu2 2.6796(5) 1_655 ?
Cu1 Cu1 2.7492(9) 2_667 ?
Cu1 Cu2 2.7342(6) 2_667 ?
Cu1 S1 2.3659(9) . ?
Cu2 Cu2 2.6890(9) 2_567 ?
Cu2 N1 2.046(3) . ?
S1 C1 1.771(3) . ?
S1 C5 1.823(4) . ?
N1 C1 1.344(4) . ?
N1 C2 1.350(4) . ?
N2 C1 1.326(4) . ?
N2 C4 1.339(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.385(5) . ?
C5 C6 1.530(5) . ?

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
Cu1 I1 Cu1 61.917(17) . 2_667 ?
Cu1 I1 Cu2 73.472(15) . . ?
Cu2 I1 Cu1 61.273(14) . 2_667 ?
Cu1 I2 Cu2 116.998(15) . 1_655 ?
Cu1 I2 Cu2 61.228(13) . 2_667 ?
Cu2 I2 Cu2 59.587(17) 1_655 2_667 ?
I1 Cu1 I1 118.083(17) . 2_667 ?
I1 Cu1 Cu1 59.664(17) . 2_667 ?
I1 Cu1 Cu1 58.419(16) 2_667 2_667 ?
I1 Cu1 Cu2 59.124(13) 2_667 2_667 ?
I1 Cu1 Cu2 100.637(17) . 2_667 ?
I2 Cu1 I1 102.417(16) . 2_667 ?
I2 Cu1 I1 117.378(16) . . ?
I2 Cu1 Cu1 130.87(2) . 2_667 ?
I2 Cu1 Cu2 61.125(14) . 2_667 ?
Cu2 Cu1 Cu1 71.108(19) 2_667 2_667 ?
S1 Cu1 I1 101.61(3) . . ?
S1 Cu1 I1 107.63(3) . 2_667 ?
S1 Cu1 I2 109.37(3) . . ?
S1 Cu1 Cu1 119.38(3) . 2_667 ?
S1 Cu1 Cu2 157.66(3) . 2_667 ?
I1 Cu2 I2 100.249(15) . 2_667 ?
I1 Cu2 I2 104.514(17) . 1_455 ?
I1 Cu2 Cu1 59.603(14) . 2_667 ?
I1 Cu2 Cu2 115.50(2) . 2_567 ?
I2 Cu2 I2 120.414(17) 1_455 2_667 ?
I2 Cu2 Cu1 160.60(2) 1_455 2_667 ?
I2 Cu2 Cu1 57.646(14) 2_667 2_667 ?
I2 Cu2 Cu2 61.167(17) 1_455 2_567 ?
Cu2 Cu2 I2 59.248(16) 2_567 2_667 ?
Cu2 Cu2 Cu1 113.35(2) 2_567 2_667 ?
N1 Cu2 I1 130.66(8) . . ?
N1 Cu2 I2 101.24(7) . 1_455 ?
N1 Cu2 I2 101.84(8) . 2_667 ?
N1 Cu2 Cu1 97.90(7) . 2_667 ?
N1 Cu2 Cu2 113.75(8) . 2_567 ?
C1 S1 Cu1 99.83(10) . . ?
C1 S1 C5 102.88(16) . . ?
C5 S1 Cu1 109.18(12) . . ?
C1 N1 Cu2 124.0(2) . . ?
C1 N1 C2 115.8(3) . . ?
C2 N1 Cu2 120.2(2) . . ?
C1 N2 C4 115.6(3) . . ?
N1 C1 S1 113.3(2) . . ?
N2 C1 S1 119.3(2) . . ?
N2 C1 N1 127.3(3) . . ?
N1 C2 C3 121.6(3) . . ?
C4 C3 C2 116.8(3) . . ?
N2 C4 C3 122.8(3) . . ?
C6 C5 S1 108.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mbb241
_database_code_depnum_ccdc_archive 'CCDC 2017320'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Cu I N2 S'
_chemical_formula_sum            'C6 H8 Cu I N2 S'
_chemical_formula_weight         330.64
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.1293(4)
_cell_length_b                   15.0107(13)
_cell_length_c                   14.8554(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.948(3)
_cell_angle_gamma                90
_cell_volume                     911.95(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8088
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    5.946
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0818 before and 0.0465 after correction. The Ratio of minimum to maximum transmission is 0.6577. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.104
_diffrn_reflns_theta_min         1.357
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2128
_reflns_number_total             2167
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.8723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0464
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6220(8)
 0.3780(8)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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
I1 I 0.37217(6) 0.44821(2) 0.11718(2) 0.01487(6) Uani 1 1 d . . . . .
Cu1 Cu 0.17946(12) 0.57805(3) -0.00968(3) 0.01888(10) Uani 1 1 d . . . . .
S1 S 0.3401(2) 0.78440(5) -0.05470(6) 0.0203(2) Uani 1 1 d . . . . .
C2 C -0.0264(10) 0.6754(2) 0.1447(2) 0.0211(8) Uani 1 1 d . . . . .
H2 H -0.083868 0.618125 0.160442 0.025 Uiso 1 1 calc R . . . .
N1 N 0.1097(8) 0.68659(17) 0.06846(18) 0.0155(5) Uani 1 1 d . . . . .
C3 C -0.0847(10) 0.7455(2) 0.2008(2) 0.0224(7) Uani 1 1 d . . . . .
H3 H -0.181348 0.736822 0.253083 0.027 Uiso 1 1 calc R . . . .
N2 N 0.1392(9) 0.84351(18) 0.09837(19) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.1807(9) 0.7716(2) 0.0482(2) 0.0154(7) Uani 1 1 d . . . . .
C4 C 0.0091(11) 0.8294(2) 0.1748(2) 0.0240(8) Uani 1 1 d . . . . .
H4 H -0.019691 0.877828 0.211941 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5329(12) 0.9295(2) -0.1437(3) 0.0292(9) Uani 1 1 d . . . . .
H6A H 0.358540 0.918635 -0.192265 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.720252 0.894701 -0.153149 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.589166 0.991617 -0.142570 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.4229(11) 0.9036(2) -0.0535(2) 0.0212(7) Uani 1 1 d . . . . .
H5A H 0.227097 0.936386 -0.044920 0.025 Uiso 1 1 calc R . . . .
H5B H 0.592676 0.917976 -0.003764 0.025 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
I1 Cu1 2.6246(5) 3_565 ?
I1 Cu1 2.6366(5) 3_665 ?
I1 Cu1 2.7511(5) . ?
Cu1 Cu1 2.8085(9) 3_565 ?
Cu1 N1 2.044(3) . ?
S1 C1 1.756(3) . ?
S1 C5 1.821(3) . ?
C2 N1 1.343(5) . ?
C2 C3 1.384(5) . ?
N1 C1 1.353(4) . ?
C3 C4 1.389(5) . ?
N2 C1 1.336(4) . ?
N2 C4 1.338(5) . ?
C6 C5 1.524(5) . ?

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
Cu1 I1 Cu1 103.417(16) 3_565 3_665 ?
Cu1 I1 Cu1 62.941(16) 3_565 . ?
Cu1 I1 Cu1 81.479(16) 3_665 . ?
I1 Cu1 I1 103.416(16) 3_565 3_665 ?
I1 Cu1 I1 117.058(16) 3_565 . ?
I1 Cu1 I1 98.520(16) 3_665 . ?
I1 Cu1 Cu1 60.732(18) 3_565 3_565 ?
I1 Cu1 Cu1 56.326(15) . 3_565 ?
I1 Cu1 Cu1 111.22(2) 3_665 3_565 ?
N1 Cu1 I1 128.98(9) . 3_665 ?
N1 Cu1 I1 106.67(9) . 3_565 ?
N1 Cu1 I1 103.05(7) . . ?
N1 Cu1 Cu1 119.28(9) . 3_565 ?
C1 S1 C5 101.03(16) . . ?
N1 C2 C3 122.7(3) . . ?
C2 N1 Cu1 119.2(2) . . ?
C2 N1 C1 115.8(3) . . ?
C1 N1 Cu1 125.0(2) . . ?
C2 C3 C4 116.3(3) . . ?
C1 N2 C4 116.3(3) . . ?
N1 C1 S1 114.6(2) . . ?
N2 C1 S1 119.3(2) . . ?
N2 C1 N1 126.1(3) . . ?
N2 C4 C3 122.7(3) . . ?
C6 C5 S1 108.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6220(8)
2 0.3780(8)

_exptl_crystal_preparation       Luminescent
