# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2013594'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Cu2 I2 N2 S2'
_chemical_formula_sum            'C16 H14 Cu2 I2 N2 S2'
_chemical_formula_weight         679.29
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.353(3)
_cell_length_b                   10.6593(16)
_cell_length_c                   13.978(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.058(16)
_cell_angle_gamma                90
_cell_volume                     1952.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35699
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.176
_exptl_absorpt_coefficient_mu    5.555
_exptl_absorpt_correction_T_max  0.7972
_exptl_absorpt_correction_T_min  0.2510
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.278
_diffrn_reflns_theta_min         2.346
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4599
_reflns_number_total             5272
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_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         2.954
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0881P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1102
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.12698(2) 0.99084(2) 0.61842(2) 0.01609(9) Uani 1 1 d . . . . .
I2 I 0.15630(2) 0.82912(2) 0.34273(2) 0.02588(9) Uani 1 1 d . . . . .
Cu1 Cu 0.13278(4) 0.79052(4) 0.51552(3) 0.01930(12) Uani 1 1 d . . . . .
Cu2 Cu 0.08335(4) 0.02447(4) 0.42459(4) 0.02125(12) Uani 1 1 d . . . . .
S1 S 0.10328(7) 0.60986(8) 0.58649(7) 0.01732(18) Uani 1 1 d . . . . .
S2 S 0.09882(6) 0.21179(8) 0.34880(6) 0.01568(17) Uani 1 1 d . . . . .
N1 N 0.1913(2) 0.3877(3) 0.6037(2) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.2082(2) 0.4196(3) 0.3782(2) 0.0123(5) Uani 1 1 d . . . . .
C1 C 0.1931(3) 0.5047(3) 0.5714(2) 0.0140(6) Uani 1 1 d . . . . .
C2 C 0.2788(3) 0.5428(3) 0.5245(2) 0.0138(6) Uani 1 1 d . . . . .
C3 C 0.3523(3) 0.6252(3) 0.5737(3) 0.0200(7) Uani 1 1 d . . . . .
H3 H 0.348000 0.653621 0.637153 0.024 Uiso 1 1 calc R . . . .
C4 C 0.4315(3) 0.6656(4) 0.5301(3) 0.0232(8) Uani 1 1 d . . . . .
H4 H 0.482768 0.719322 0.564597 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4359(3) 0.6274(4) 0.4363(3) 0.0224(7) Uani 1 1 d . . . . .
H5 H 0.488500 0.658313 0.405617 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3640(3) 0.5446(4) 0.3867(3) 0.0183(7) Uani 1 1 d . . . . .
H6 H 0.367839 0.517740 0.322740 0.022 Uiso 1 1 calc R . . . .
C7 C 0.2866(3) 0.5014(3) 0.4317(3) 0.0133(6) Uani 1 1 d . . . . .
C8 C 0.1421(3) 0.4727(3) 0.2912(3) 0.0176(7) Uani 1 1 d . . . . .
H8A H 0.074504 0.490221 0.305700 0.026 Uiso 1 1 calc GR . . . .
H8B H 0.135549 0.412421 0.237433 0.026 Uiso 1 1 calc GR . . . .
H8C H 0.172204 0.550662 0.272675 0.026 Uiso 1 1 calc GR . . . .
C9 C 0.1935(2) 0.3034(3) 0.4072(2) 0.0117(6) Uani 1 1 d . . . . .
C10 C 0.2659(2) 0.2530(3) 0.4931(2) 0.0114(6) Uani 1 1 d . . . . .
C11 C 0.3302(3) 0.1543(3) 0.4802(3) 0.0163(6) Uani 1 1 d . . . . .
H11 H 0.330761 0.123136 0.416652 0.020 Uiso 1 1 calc R . . . .
C12 C 0.3934(3) 0.1014(3) 0.5604(3) 0.0186(7) Uani 1 1 d . . . . .
H12 H 0.437265 0.034086 0.551197 0.022 Uiso 1 1 calc R . . . .
C13 C 0.3936(3) 0.1455(3) 0.6539(3) 0.0181(7) Uani 1 1 d . . . . .
H13 H 0.438160 0.109582 0.708085 0.022 Uiso 1 1 calc R . . . .
C14 C 0.3286(2) 0.2419(3) 0.6679(2) 0.0161(6) Uani 1 1 d . . . . .
H14 H 0.327284 0.271164 0.731846 0.019 Uiso 1 1 calc R . . . .
C15 C 0.2652(2) 0.2959(3) 0.5877(2) 0.0124(6) Uani 1 1 d . . . . .
C16 C 0.1135(3) 0.3485(4) 0.6581(3) 0.0199(7) Uani 1 1 d . . . . .
H16A H 0.121911 0.395757 0.719255 0.030 Uiso 1 1 calc GR . . . .
H16B H 0.120906 0.258601 0.672516 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.045638 0.364764 0.619049 0.030 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 2.5840(6) . ?
I1 Cu2 2.7620(8) 3_566 ?
I1 Cu2 2.6838(8) 1_565 ?
I2 Cu1 2.5283(7) . ?
I2 Cu2 2.6498(6) 1_565 ?
Cu1 Cu2 2.8192(7) 1_565 ?
Cu1 S1 2.2357(10) . ?
Cu2 S2 2.2881(10) . ?
S1 C1 1.685(4) . ?
S2 C9 1.680(3) . ?
N1 C1 1.328(4) . ?
N1 C15 1.437(4) . ?
N1 C16 1.462(4) . ?
N2 C7 1.454(4) . ?
N2 C8 1.471(4) . ?
N2 C9 1.330(4) . ?
C1 C2 1.480(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.393(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.490(4) . ?
C10 C11 1.391(5) . ?
C10 C15 1.401(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
Cu1 I1 Cu2 64.678(17) . 1_565 ?
Cu1 I1 Cu2 88.154(18) . 3_566 ?
Cu2 I1 Cu2 76.90(2) 1_565 3_566 ?
Cu1 I2 Cu2 65.925(18) . 1_565 ?
I1 Cu1 Cu2 59.37(2) . 1_565 ?
I2 Cu1 I1 114.82(2) . . ?
I2 Cu1 Cu2 59.110(16) . 1_565 ?
S1 Cu1 I1 115.98(3) . . ?
S1 Cu1 I2 128.97(3) . . ?
S1 Cu1 Cu2 156.36(3) . 1_565 ?
I1 Cu2 I1 103.10(2) 1_545 3_566 ?
I1 Cu2 Cu1 55.946(15) 1_545 1_545 ?
I1 Cu2 Cu1 100.73(2) 3_566 1_545 ?
I2 Cu2 I1 107.59(2) 1_545 3_566 ?
I2 Cu2 I1 107.72(2) 1_545 1_545 ?
I2 Cu2 Cu1 54.965(18) 1_545 1_545 ?
S2 Cu2 I1 97.42(3) . 3_566 ?
S2 Cu2 I1 124.23(3) . 1_545 ?
S2 Cu2 I2 114.36(3) . 1_545 ?
S2 Cu2 Cu1 161.17(3) . 1_545 ?
C1 S1 Cu1 109.10(12) . . ?
C9 S2 Cu2 114.11(12) . . ?
C1 N1 C15 122.0(3) . . ?
C1 N1 C16 120.4(3) . . ?
C15 N1 C16 117.6(3) . . ?
C7 N2 C8 117.0(3) . . ?
C9 N2 C7 122.3(3) . . ?
C9 N2 C8 120.7(3) . . ?
N1 C1 S1 121.5(3) . . ?
N1 C1 C2 118.3(3) . . ?
C2 C1 S1 120.2(2) . . ?
C3 C2 C1 119.0(3) . . ?
C7 C2 C1 121.8(3) . . ?
C7 C2 C3 119.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 N2 119.6(3) . . ?
C6 C7 N2 119.5(3) . . ?
C6 C7 C2 120.8(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 S2 122.3(2) . . ?
N2 C9 C10 118.1(3) . . ?
C10 C9 S2 119.6(2) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 C15 119.0(3) . . ?
C15 C10 C9 121.5(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 N1 119.9(3) . . ?
C14 C15 N1 119.1(3) . . ?
C14 C15 C10 120.8(3) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Cu1 S1 C1 N1 -177.6(2) . . . . ?
Cu1 S1 C1 C2 4.7(3) . . . . ?
Cu2 S2 C9 N2 -174.2(2) . . . . ?
Cu2 S2 C9 C10 7.4(3) . . . . ?
S1 C1 C2 C3 68.8(4) . . . . ?
S1 C1 C2 C7 -109.5(3) . . . . ?
S2 C9 C10 C11 65.2(4) . . . . ?
S2 C9 C10 C15 -109.7(3) . . . . ?
N1 C1 C2 C3 -109.0(4) . . . . ?
N1 C1 C2 C7 72.8(4) . . . . ?
N2 C9 C10 C11 -113.3(4) . . . . ?
N2 C9 C10 C15 71.8(4) . . . . ?
C1 N1 C15 C10 -67.5(4) . . . . ?
C1 N1 C15 C14 118.7(4) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C1 C2 C7 N2 0.8(5) . . . . ?
C1 C2 C7 C6 175.9(3) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C3 C2 C7 N2 -177.5(3) . . . . ?
C3 C2 C7 C6 -2.3(5) . . . . ?
C3 C4 C5 C6 -2.8(6) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 N2 176.9(3) . . . . ?
C5 C6 C7 C2 1.7(5) . . . . ?
C7 N2 C9 S2 176.6(3) . . . . ?
C7 N2 C9 C10 -5.0(5) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C8 N2 C7 C2 111.5(4) . . . . ?
C8 N2 C7 C6 -63.7(4) . . . . ?
C8 N2 C9 S2 -1.2(5) . . . . ?
C8 N2 C9 C10 177.3(3) . . . . ?
C9 N2 C7 C2 -66.4(4) . . . . ?
C9 N2 C7 C6 118.4(4) . . . . ?
C9 C10 C11 C12 -176.1(3) . . . . ?
C9 C10 C15 N1 2.0(5) . . . . ?
C9 C10 C15 C14 175.7(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C10 C15 N1 -172.9(3) . . . . ?
C11 C10 C15 C14 0.8(5) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 N1 174.2(3) . . . . ?
C13 C14 C15 C10 0.5(5) . . . . ?
C15 N1 C1 S1 177.4(2) . . . . ?
C15 N1 C1 C2 -4.8(5) . . . . ?
C15 C10 C11 C12 -1.1(5) . . . . ?
C16 N1 C1 S1 -3.2(5) . . . . ?
C16 N1 C1 C2 174.6(3) . . . . ?
C16 N1 C15 C10 113.1(4) . . . . ?
C16 N1 C15 C14 -60.7(4) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2013597'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Br3 Cu3 N4 S4, C2 H3 N'
_chemical_formula_sum            'C34 H31 Br3 Cu3 N5 S4'
_chemical_formula_weight         1068.23
_chemical_absolute_configuration ?
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7415(4)
_cell_length_b                   17.1309(8)
_cell_length_c                   13.1531(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.007(3)
_cell_angle_gamma                90
_cell_volume                     1962.16(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22871
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      1.95
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    4.911
_exptl_absorpt_correction_T_max  0.5350
_exptl_absorpt_correction_T_min  0.1866
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19182
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5814
_reflns_number_total             7709
_reflns_special_details          'Friedel pairs have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_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         4.185
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.260
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7709
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.1047
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1897P)²+10.6517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.2926
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.0953(3) 0.29999(14) 0.31854(19) 0.0490(5) Uani 1 1 d . . . . .
Br2 Br 0.4311(3) 0.42516(12) 0.19249(19) 0.0531(7) Uani 1 1 d . . . . .
Br3 Br 0.3912(3) 0.17470(12) 0.16822(19) 0.0516(6) Uani 1 1 d . . . . .
Cu1 Cu 0.2182(3) 0.44158(16) 0.3014(2) 0.0535(8) Uani 1 1 d . . . . .
Cu2 Cu -0.1594(3) 0.65741(15) -0.2625(2) 0.0509(8) Uani 1 1 d . . . . .
Cu3 Cu 0.3218(4) 0.3013(2) 0.2221(3) 0.0583(8) Uani 1 1 d . . . . .
S1 S 0.2403(7) 0.4822(3) 0.4648(5) 0.0526(15) Uani 1 1 d . . . . .
S2 S 0.7912(7) 0.6261(3) 0.5684(5) 0.0519(14) Uani 1 1 d . . . . .
S3 S 0.0618(7) 0.6102(4) -0.1838(5) 0.0540(15) Uani 1 1 d . . . . .
S4 S -0.0030(7) 0.4774(3) 0.2054(5) 0.0500(14) Uani 1 1 d . . . . .
N1 N 0.450(2) 0.4798(11) 0.6223(15) 0.054(5) Uani 1 1 d . . . . .
N2 N 0.692(2) 0.5036(11) 0.4590(16) 0.050(5) Uani 1 1 d . . . . .
N3 N 0.211(2) 0.6076(12) -0.0011(15) 0.050(5) Uani 1 1 d . . . . .
N4 N -0.102(2) 0.5966(10) 0.0895(15) 0.045(4) Uani 1 1 d . . . . .
C1 C 0.406(3) 0.4532(13) 0.5288(17) 0.047(5) Uani 1 1 d . . . . .
C2 C 0.510(2) 0.3992(12) 0.4814(16) 0.041(5) Uani 1 1 d . . . . .
C3 C 0.466(2) 0.3210(12) 0.4646(18) 0.045(5) Uani 1 1 d . . . . .
H3 H 0.372224 0.302545 0.486742 0.054 Uiso 1 1 calc R . . . .
C4 C 0.559(3) 0.2716(14) 0.4165(18) 0.051(6) Uani 1 1 d . . . . .
H4 H 0.530606 0.218243 0.409382 0.061 Uiso 1 1 calc R . . . .
C5 C 0.692(3) 0.2961(14) 0.378(2) 0.054(6) Uani 1 1 d . . . . .
H5 H 0.751131 0.260662 0.341818 0.065 Uiso 1 1 calc R . . . .
C6 C 0.742(3) 0.3747(13) 0.3928(19) 0.053(6) Uani 1 1 d . . . . .
H6 H 0.835094 0.393253 0.369072 0.064 Uiso 1 1 calc R . . . .
C7 C 0.646(2) 0.4227(13) 0.4444(16) 0.044(5) Uani 1 1 d . . . . .
C8 C 0.694(3) 0.5527(13) 0.3644(18) 0.052(6) Uani 1 1 d . . . . .
H8A H 0.615890 0.593827 0.365670 0.078 Uiso 1 1 calc GR . . . .
H8B H 0.670529 0.519792 0.304053 0.078 Uiso 1 1 calc GR . . . .
H8C H 0.795161 0.576420 0.361833 0.078 Uiso 1 1 calc GR . . . .
C9 C 0.736(2) 0.5336(13) 0.5525(18) 0.046(5) Uani 1 1 d . . . . .
C10 C 0.733(3) 0.4815(12) 0.6413(19) 0.053(6) Uani 1 1 d . . . . .
C11 C 0.870(2) 0.4572(14) 0.6942(19) 0.050(5) Uani 1 1 d . . . . .
H11 H 0.964438 0.471075 0.669029 0.060 Uiso 1 1 calc R . . . .
C12 C 0.870(3) 0.4152(13) 0.779(2) 0.055(6) Uani 1 1 d . . . . .
H12 H 0.965389 0.401159 0.815249 0.066 Uiso 1 1 calc R . . . .
C13 C 0.734(3) 0.3918(13) 0.816(2) 0.064(8) Uani 1 1 d . . . . .
H13 H 0.734997 0.360482 0.875368 0.076 Uiso 1 1 calc R . . . .
C14 C 0.591(3) 0.4149(16) 0.764(2) 0.061(6) Uani 1 1 d . . . . .
H14 H 0.496456 0.401763 0.789276 0.073 Uiso 1 1 calc R . . . .
C15 C 0.596(3) 0.4570(12) 0.6746(18) 0.048(5) Uani 1 1 d . . . . .
C16 C 0.356(3) 0.5322(16) 0.6746(19) 0.057(6) Uani 1 1 d . . . . .
H16A H 0.265843 0.503951 0.695215 0.086 Uiso 1 1 calc GR . . . .
H16B H 0.321760 0.575239 0.629088 0.086 Uiso 1 1 calc GR . . . .
H16C H 0.414817 0.553022 0.735335 0.086 Uiso 1 1 calc GR . . . .
C17 C 0.096(2) 0.6365(12) -0.0610(16) 0.042(5) Uani 1 1 d . . . . .
C18 C -0.001(3) 0.6965(12) -0.0173(17) 0.048(6) Uani 1 1 d . . . . .
C19 C -0.005(3) 0.7759(13) -0.0522(18) 0.048(5) Uani 1 1 d . . . . .
H19 H 0.060331 0.792918 -0.101786 0.058 Uiso 1 1 calc R . . . .
C20 C -0.106(3) 0.8267(13) -0.0125(18) 0.049(5) Uani 1 1 d . . . . .
H20 H -0.108157 0.879234 -0.035824 0.058 Uiso 1 1 calc R . . . .
C21 C -0.201(3) 0.8061(15) 0.057(2) 0.056(6) Uani 1 1 d . . . . .
H21 H -0.269935 0.843333 0.081132 0.067 Uiso 1 1 calc R . . . .
C22 C -0.198(2) 0.7302(11) 0.0952(18) 0.042(5) Uani 1 1 d . . . . .
H22 H -0.262504 0.715460 0.146545 0.050 Uiso 1 1 calc R . . . .
C23 C -0.100(3) 0.6764(12) 0.0565(17) 0.046(5) Uani 1 1 d . . . . .
C24 C -0.239(3) 0.5494(15) 0.058(2) 0.053(6) Uani 1 1 d . . . . .
H24A H -0.299119 0.574941 0.001288 0.079 Uiso 1 1 calc GR . . . .
H24B H -0.302722 0.544426 0.116050 0.079 Uiso 1 1 calc GR . . . .
H24C H -0.207804 0.497377 0.037297 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.010(3) 0.5670(12) 0.1544(17) 0.045(5) Uani 1 1 d . . . . .
C26 C 0.152(3) 0.6156(12) 0.1768(19) 0.050(6) Uani 1 1 d . . . . .
C27 C 0.191(3) 0.6384(13) 0.2790(18) 0.048(5) Uani 1 1 d . . . . .
H27 H 0.129562 0.623470 0.331756 0.057 Uiso 1 1 calc R . . . .
C28 C 0.325(3) 0.6842(15) 0.300(2) 0.063(7) Uani 1 1 d . . . . .
H28 H 0.349189 0.703432 0.367382 0.075 Uiso 1 1 calc R . . . .
C29 C 0.416(3) 0.7005(15) 0.229(3) 0.064(8) Uani 1 1 d . . . . .
H29 H 0.508607 0.728172 0.246244 0.077 Uiso 1 1 calc R . . . .
C30 C 0.377(3) 0.6770(16) 0.124(2) 0.060(6) Uani 1 1 d . . . . .
H30 H 0.441004 0.689578 0.071677 0.072 Uiso 1 1 calc R . . . .
C31 C 0.243(2) 0.6355(11) 0.1048(19) 0.045(5) Uani 1 1 d . . . . .
C32 C 0.313(3) 0.5476(13) -0.039(2) 0.054(6) Uani 1 1 d . . . . .
H32A H 0.376585 0.570923 -0.088282 0.081 Uiso 1 1 calc GR . . . .
H32B H 0.250825 0.505450 -0.071091 0.081 Uiso 1 1 calc GR . . . .
H32C H 0.379249 0.526560 0.018932 0.081 Uiso 1 1 calc GR . . . .
N5 N 0.257(3) 0.3239(17) 0.692(2) 0.084(8) Uani 1 1 d . . . . .
C33 C 0.145(3) 0.3089(16) 0.643(2) 0.055(6) Uani 1 1 d . . . . .
C34 C 0.004(3) 0.2896(18) 0.583(2) 0.064(7) Uani 1 1 d . . . . .
H34A H -0.016827 0.328582 0.529143 0.096 Uiso 1 1 calc GR . . . .
H34B H -0.081226 0.289385 0.627288 0.096 Uiso 1 1 calc GR . . . .
H34C H 0.012860 0.237909 0.552567 0.096 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
Br1 Cu1 2.670(4) . ?
Br1 Cu2 2.626(4) 2_545 ?
Br1 Cu3 2.443(4) . ?
Br2 Cu1 2.462(4) . ?
Br2 Cu3 2.373(4) . ?
Br3 Cu2 2.484(4) 2_545 ?
Br3 Cu3 2.377(4) . ?
Cu1 Cu3 2.802(5) . ?
Cu1 S1 2.250(7) . ?
Cu1 S4 2.299(6) . ?
Cu2 Cu3 2.916(4) 2 ?
Cu2 S2 2.292(7) 1_454 ?
Cu2 S3 2.262(6) . ?
S1 C1 1.68(2) . ?
S2 C9 1.67(2) . ?
S3 C17 1.68(2) . ?
S4 C25 1.68(2) . ?
N1 C1 1.34(3) . ?
N1 C15 1.45(3) . ?
N1 C16 1.43(3) . ?
N2 C7 1.45(3) . ?
N2 C8 1.50(3) . ?
N2 C9 1.36(3) . ?
N3 C17 1.32(3) . ?
N3 C31 1.48(3) . ?
N3 C32 1.47(3) . ?
N4 C23 1.44(3) . ?
N4 C24 1.48(3) . ?
N4 C25 1.34(3) . ?
C1 C2 1.47(3) . ?
C2 C3 1.40(3) . ?
C2 C7 1.38(3) . ?
C3 C4 1.37(3) . ?
C4 C5 1.38(4) . ?
C5 C6 1.42(3) . ?
C6 C7 1.40(4) . ?
C9 C10 1.47(3) . ?
C10 C11 1.39(3) . ?
C10 C15 1.38(4) . ?
C11 C12 1.33(4) . ?
C12 C13 1.38(4) . ?
C13 C14 1.42(4) . ?
C14 C15 1.38(4) . ?
C17 C18 1.48(3) . ?
C18 C19 1.43(3) . ?
C18 C23 1.40(4) . ?
C19 C20 1.37(3) . ?
C20 C21 1.34(4) . ?
C21 C22 1.39(3) . ?
C22 C23 1.39(3) . ?
C25 C26 1.50(3) . ?
C26 C27 1.41(3) . ?
C26 C31 1.33(3) . ?
C27 C28 1.41(4) . ?
C28 C29 1.31(4) . ?
C29 C30 1.44(4) . ?
C30 C31 1.37(3) . ?
N5 C33 1.15(3) . ?
C33 C34 1.45(4) . ?

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
Cu2 Br1 Cu1 136.38(14) 2_545 . ?
Cu3 Br1 Cu1 66.27(12) . . ?
Cu3 Br1 Cu2 70.14(12) . 2_545 ?
Cu3 Br2 Cu1 70.79(13) . . ?
Cu3 Br3 Cu2 73.69(13) . 2_545 ?
Br1 Cu1 Cu3 52.97(10) . . ?
Br2 Cu1 Br1 105.99(13) . . ?
Br2 Cu1 Cu3 53.13(11) . . ?
S1 Cu1 Br1 101.7(2) . . ?
S1 Cu1 Br2 125.8(2) . . ?
S1 Cu1 Cu3 128.1(2) . . ?
S1 Cu1 S4 116.1(3) . . ?
S4 Cu1 Br1 87.91(18) . . ?
S4 Cu1 Br2 110.7(2) . . ?
S4 Cu1 Cu3 108.0(2) . . ?
Br1 Cu2 Cu3 51.99(10) 2 2 ?
Br3 Cu2 Br1 103.45(13) 2 2 ?
Br3 Cu2 Cu3 51.47(10) 2 2 ?
S2 Cu2 Br1 88.37(18) 1_454 2 ?
S2 Cu2 Br3 114.8(2) 1_454 2 ?
S2 Cu2 Cu3 108.71(19) 1_454 2 ?
S3 Cu2 Br1 105.5(2) . 2 ?
S3 Cu2 Br3 121.1(2) . 2 ?
S3 Cu2 Cu3 129.0(2) . 2 ?
S3 Cu2 S2 116.2(3) . 1_454 ?
Br1 Cu3 Cu1 60.76(12) . . ?
Br1 Cu3 Cu2 57.87(11) . 2_545 ?
Br2 Cu3 Br1 116.72(16) . . ?
Br2 Cu3 Br3 130.53(17) . . ?
Br2 Cu3 Cu1 56.09(12) . . ?
Br2 Cu3 Cu2 174.25(17) . 2_545 ?
Br3 Cu3 Br1 112.72(15) . . ?
Br3 Cu3 Cu1 173.23(18) . . ?
Br3 Cu3 Cu2 54.84(11) . 2_545 ?
Cu1 Cu3 Cu2 118.61(15) . 2_545 ?
C1 S1 Cu1 112.6(8) . . ?
C9 S2 Cu2 111.9(9) . 1_656 ?
C17 S3 Cu2 114.8(8) . . ?
C25 S4 Cu1 112.3(8) . . ?
C1 N1 C15 121(2) . . ?
C1 N1 C16 121(2) . . ?
C16 N1 C15 117.5(18) . . ?
C7 N2 C8 116.6(18) . . ?
C9 N2 C7 122.2(19) . . ?
C9 N2 C8 121.2(18) . . ?
C17 N3 C31 120.9(18) . . ?
C17 N3 C32 120.9(19) . . ?
C32 N3 C31 118.1(17) . . ?
C23 N4 C24 118.1(17) . . ?
C25 N4 C23 121.5(17) . . ?
C25 N4 C24 120.1(19) . . ?
N1 C1 S1 121.9(19) . . ?
N1 C1 C2 117(2) . . ?
C2 C1 S1 120.6(15) . . ?
C3 C2 C1 120(2) . . ?
C7 C2 C1 123.2(19) . . ?
C7 C2 C3 117(2) . . ?
C4 C3 C2 120(2) . . ?
C3 C4 C5 123(2) . . ?
C4 C5 C6 120(2) . . ?
C7 C6 C5 116(2) . . ?
C2 C7 N2 118(2) . . ?
C2 C7 C6 125(2) . . ?
C6 C7 N2 117(2) . . ?
N2 C9 S2 122.0(17) . . ?
N2 C9 C10 118(2) . . ?
C10 C9 S2 120.1(18) . . ?
C11 C10 C9 120(2) . . ?
C15 C10 C9 121(2) . . ?
C15 C10 C11 119(2) . . ?
C12 C11 C10 122(2) . . ?
C11 C12 C13 120(2) . . ?
C12 C13 C14 120(2) . . ?
C15 C14 C13 118(3) . . ?
C10 C15 N1 121(2) . . ?
C14 C15 N1 117(2) . . ?
C14 C15 C10 121(2) . . ?
N3 C17 S3 122.5(17) . . ?
N3 C17 C18 117.6(18) . . ?
C18 C17 S3 119.9(14) . . ?
C19 C18 C17 122(2) . . ?
C23 C18 C17 121(2) . . ?
C23 C18 C19 117(2) . . ?
C20 C19 C18 119(2) . . ?
C21 C20 C19 123(2) . . ?
C20 C21 C22 120(2) . . ?
C23 C22 C21 119(2) . . ?
C18 C23 N4 118(2) . . ?
C22 C23 N4 120(2) . . ?
C22 C23 C18 122(2) . . ?
N4 C25 S4 121.7(17) . . ?
N4 C25 C26 117.5(19) . . ?
C26 C25 S4 120.8(15) . . ?
C27 C26 C25 118(2) . . ?
C31 C26 C25 122(2) . . ?
C31 C26 C27 120(2) . . ?
C26 C27 C28 118(2) . . ?
C29 C28 C27 121(3) . . ?
C28 C29 C30 121(2) . . ?
C31 C30 C29 116(3) . . ?
C26 C31 N3 120.8(18) . . ?
C26 C31 C30 124(2) . . ?
C30 C31 N3 116(2) . . ?
N5 C33 C34 179(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 170.9(17) . . . . ?
Cu1 S1 C1 C2 -7(2) . . . . ?
Cu1 S4 C25 N4 174.9(18) . . . . ?
Cu1 S4 C25 C26 -3(2) . . . . ?
Cu2 S2 C9 N2 176.2(16) 1_656 . . . ?
Cu2 S2 C9 C10 -4(2) 1_656 . . . ?
Cu2 S3 C17 N3 172.7(17) . . . . ?
Cu2 S3 C17 C18 -10(2) . . . . ?
S1 C1 C2 C3 -70(2) . . . . ?
S1 C1 C2 C7 105(2) . . . . ?
S2 C9 C10 C11 -70(3) . . . . ?
S2 C9 C10 C15 109(2) . . . . ?
S3 C17 C18 C19 -65(3) . . . . ?
S3 C17 C18 C23 112(2) . . . . ?
S4 C25 C26 C27 -63(3) . . . . ?
S4 C25 C26 C31 115(2) . . . . ?
N1 C1 C2 C3 112(2) . . . . ?
N1 C1 C2 C7 -73(3) . . . . ?
N2 C9 C10 C11 110(2) . . . . ?
N2 C9 C10 C15 -71(3) . . . . ?
N3 C17 C18 C19 113(2) . . . . ?
N3 C17 C18 C23 -70(3) . . . . ?
N4 C25 C26 C27 120(2) . . . . ?
N4 C25 C26 C31 -62(3) . . . . ?
C1 N1 C15 C10 69(3) . . . . ?
C1 N1 C15 C14 -116(3) . . . . ?
C1 C2 C3 C4 177.0(19) . . . . ?
C1 C2 C7 N2 4(3) . . . . ?
C1 C2 C7 C6 -175(2) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C3 C2 C7 N2 178.9(18) . . . . ?
C3 C2 C7 C6 0(3) . . . . ?
C3 C4 C5 C6 3(4) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C5 C6 C7 N2 -179.0(19) . . . . ?
C5 C6 C7 C2 0(3) . . . . ?
C7 N2 C9 S2 179.2(16) . . . . ?
C7 N2 C9 C10 -1(3) . . . . ?
C7 C2 C3 C4 2(3) . . . . ?
C8 N2 C7 C2 -113(2) . . . . ?
C8 N2 C7 C6 66(3) . . . . ?
C8 N2 C9 S2 1(3) . . . . ?
C8 N2 C9 C10 -179(2) . . . . ?
C9 N2 C7 C2 68(3) . . . . ?
C9 N2 C7 C6 -113(3) . . . . ?
C9 C10 C11 C12 175(2) . . . . ?
C9 C10 C15 N1 2(4) . . . . ?
C9 C10 C15 C14 -173(2) . . . . ?
C10 C11 C12 C13 2(4) . . . . ?
C11 C10 C15 N1 -180(2) . . . . ?
C11 C10 C15 C14 6(4) . . . . ?
C11 C12 C13 C14 -2(4) . . . . ?
C12 C13 C14 C15 3(4) . . . . ?
C13 C14 C15 N1 180(2) . . . . ?
C13 C14 C15 C10 -5(4) . . . . ?
C15 N1 C1 S1 -177.3(17) . . . . ?
C15 N1 C1 C2 0(3) . . . . ?
C15 C10 C11 C12 -4(4) . . . . ?
C16 N1 C1 S1 3(3) . . . . ?
C16 N1 C1 C2 -180(2) . . . . ?
C16 N1 C15 C10 -111(3) . . . . ?
C16 N1 C15 C14 64(3) . . . . ?
C17 N3 C31 C26 73(3) . . . . ?
C17 N3 C31 C30 -112(2) . . . . ?
C17 C18 C19 C20 175.8(18) . . . . ?
C17 C18 C23 N4 1(3) . . . . ?
C17 C18 C23 C22 -176.7(18) . . . . ?
C18 C19 C20 C21 0(3) . . . . ?
C19 C18 C23 N4 177.5(16) . . . . ?
C19 C18 C23 C22 0(3) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C21 C22 C23 N4 -176.0(18) . . . . ?
C21 C22 C23 C18 2(3) . . . . ?
C23 N4 C25 S4 171.8(18) . . . . ?
C23 N4 C25 C26 -11(3) . . . . ?
C23 C18 C19 C20 -1(3) . . . . ?
C24 N4 C23 C18 -109(2) . . . . ?
C24 N4 C23 C22 68(3) . . . . ?
C24 N4 C25 S4 -2(3) . . . . ?
C24 N4 C25 C26 175(2) . . . . ?
C25 N4 C23 C18 77(3) . . . . ?
C25 N4 C23 C22 -106(3) . . . . ?
C25 C26 C27 C28 180(2) . . . . ?
C25 C26 C31 N3 -2(3) . . . . ?
C25 C26 C31 C30 -177(2) . . . . ?
C26 C27 C28 C29 -5(4) . . . . ?
C27 C26 C31 N3 175.5(18) . . . . ?
C27 C26 C31 C30 1(3) . . . . ?
C27 C28 C29 C30 4(4) . . . . ?
C28 C29 C30 C31 -2(4) . . . . ?
C29 C30 C31 N3 -176(2) . . . . ?
C29 C30 C31 C26 -1(3) . . . . ?
C31 N3 C17 S3 176.5(17) . . . . ?
C31 N3 C17 C18 -1(3) . . . . ?
C31 C26 C27 C28 2(3) . . . . ?
C32 N3 C17 S3 -2(3) . . . . ?
C32 N3 C17 C18 180(2) . . . . ?
C32 N3 C31 C26 -108(2) . . . . ?
C32 N3 C31 C30 67(3) . . . . ?

_vrf_PLAT971_4                   
;
PROBLEM: Check Calcd Resid. Dens. 1.13A From Br1 4.04 eA-3
RESPONSE: High density peaks are a result of minor disorder
(shift in translation within the chain, difficult to model), 
only heaviest atoms (Br or Cu) give significant contribution 
to the observed electron density map.
;
_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_3
_database_code_depnum_ccdc_archive 'CCDC 2013596'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Br2 Cu2 N2 S2'
_chemical_formula_sum            'C16 H14 Br2 Cu2 N2 S2'
_chemical_formula_weight         585.31
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.306(3)
_cell_length_b                   10.4481(12)
_cell_length_c                   13.639(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.860(15)
_cell_angle_gamma                90
_cell_volume                     1868.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26739
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      1.98
_shelx_estimated_absorpt_T_max   0.253
_shelx_estimated_absorpt_T_min   0.150
_exptl_absorpt_coefficient_mu    6.778
_exptl_absorpt_correction_T_max  0.2067
_exptl_absorpt_correction_T_min  0.0987
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.270
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4157
_reflns_number_total             5043
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_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         1.488
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.061
_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)+(0.1022P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1473
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C15(H15)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.84996(4) 0.16475(4) 0.65221(3) 0.03039(14) Uani 1 1 d . . . . .
Br2 Br 0.88057(3) 0.01037(4) 0.39356(3) 0.02060(12) Uani 1 1 d . . . . .
Cu1 Cu 0.87147(4) 0.20853(5) 0.48670(4) 0.02396(15) Uani 1 1 d . . . . .
Cu2 Cu 0.92234(4) 0.97163(5) 0.58141(4) 0.02592(15) Uani 1 1 d . . . . .
S1 S 0.90198(8) 0.38935(9) 0.41274(8) 0.0206(2) Uani 1 1 d . . . . .
S2 S 0.90186(8) 0.78656(9) 0.65983(7) 0.0187(2) Uani 1 1 d . . . . .
N1 N 0.8140(3) 0.6157(3) 0.3972(2) 0.0168(6) Uani 1 1 d . . . . .
N2 N 0.7902(3) 0.5778(3) 0.6253(2) 0.0165(6) Uani 1 1 d . . . . .
C1 C 0.8107(3) 0.4946(3) 0.4285(3) 0.0172(7) Uani 1 1 d . . . . .
C2 C 0.7224(3) 0.4564(3) 0.4746(3) 0.0177(7) Uani 1 1 d . . . . .
C3 C 0.6494(3) 0.3734(4) 0.4229(3) 0.0237(8) Uani 1 1 d . . . . .
H3 H 0.655103 0.345934 0.357639 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5685(4) 0.3310(4) 0.4670(4) 0.0282(9) Uani 1 1 d . . . . .
H4 H 0.518446 0.275498 0.431629 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5613(4) 0.3697(5) 0.5621(4) 0.0298(9) Uani 1 1 d . . . . .
H5 H 0.506974 0.338777 0.592600 0.036 Uiso 1 1 calc R . . . .
C6 C 0.6324(3) 0.4533(4) 0.6141(3) 0.0225(8) Uani 1 1 d . . . . .
H6 H 0.626432 0.480407 0.679365 0.027 Uiso 1 1 calc R . . . .
C7 C 0.7119(3) 0.4966(3) 0.5699(3) 0.0175(7) Uani 1 1 d . . . . .
C8 C 0.8525(3) 0.5210(4) 0.7133(3) 0.0215(8) Uani 1 1 d . . . . .
H8A H 0.827627 0.434534 0.723591 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.847939 0.573808 0.771745 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.923692 0.516470 0.703549 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.8071(3) 0.6972(3) 0.5976(3) 0.0144(7) Uani 1 1 d . . . . .
C10 C 0.7371(3) 0.7524(3) 0.5106(3) 0.0152(7) Uani 1 1 d . . . . .
C11 C 0.6748(3) 0.8551(4) 0.5252(3) 0.0207(8) Uani 1 1 d . . . . .
H11 H 0.675408 0.887348 0.590394 0.025 Uiso 1 1 calc R . . . .
C12 C 0.6119(3) 0.9107(4) 0.4449(3) 0.0228(8) Uani 1 1 d . . . . .
H12 H 0.568518 0.979805 0.455156 0.027 Uiso 1 1 calc R . . . .
C13 C 0.6126(3) 0.8650(4) 0.3495(3) 0.0210(8) Uani 1 1 d . . . . .
H13 H 0.568953 0.902722 0.294704 0.025 Uiso 1 1 calc R . . . .
C14 C 0.7395(3) 0.7094(3) 0.4150(3) 0.0162(7) Uani 1 1 d . . . . .
C15 C 0.6765(3) 0.7646(4) 0.3332(3) 0.0194(7) Uani 1 1 d . . . . .
H15 H 0.677328 0.734090 0.267729 0.023 Uiso 1 1 calc R . . . .
C16 C 0.8948(4) 0.6584(4) 0.3442(3) 0.0230(8) Uani 1 1 d . . . . .
H16A H 0.961505 0.637294 0.383508 0.034 Uiso 1 1 calc GR . . . .
H16B H 0.889825 0.751234 0.334082 0.034 Uiso 1 1 calc GR . . . .
H16C H 0.887230 0.615385 0.279507 0.034 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
Br1 Cu1 2.3682(8) . ?
Br1 Cu2 2.4998(7) 1_545 ?
Br2 Cu1 2.4428(7) . ?
Br2 Cu2 2.5592(8) 1_545 ?
Br2 Cu2 2.5927(9) 3_766 ?
Cu1 Cu2 2.8202(8) 1_545 ?
Cu1 S1 2.2118(11) . ?
Cu2 S2 2.2488(11) . ?
S1 C1 1.679(4) . ?
S2 C9 1.678(4) . ?
N1 C1 1.338(5) . ?
N1 C14 1.444(5) . ?
N1 C16 1.464(5) . ?
N2 C7 1.451(5) . ?
N2 C8 1.463(5) . ?
N2 C9 1.334(4) . ?
C1 C2 1.480(5) . ?
C2 C3 1.400(5) . ?
C2 C7 1.395(5) . ?
C3 C4 1.393(6) . ?
C4 C5 1.378(7) . ?
C5 C6 1.390(6) . ?
C6 C7 1.380(5) . ?
C9 C10 1.493(5) . ?
C10 C11 1.390(5) . ?
C10 C14 1.385(5) . ?
C11 C12 1.387(6) . ?
C12 C13 1.387(6) . ?
C13 C15 1.392(6) . ?
C14 C15 1.400(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 Br1 Cu2 70.75(2) . 1_545 ?
Cu1 Br2 Cu2 68.59(2) . 1_545 ?
Cu1 Br2 Cu2 90.52(2) . 3_766 ?
Cu2 Br2 Cu2 80.70(3) 1_545 3_766 ?
Br1 Cu1 Br2 110.91(2) . . ?
Br1 Cu1 Cu2 56.81(2) . 1_545 ?
Br2 Cu1 Cu2 57.66(2) . 1_545 ?
S1 Cu1 Br1 131.40(4) . . ?
S1 Cu1 Br2 117.22(4) . . ?
S1 Cu1 Cu2 155.53(4) . 1_545 ?
Br1 Cu2 Br2 109.78(3) 1_565 3_766 ?
Br1 Cu2 Br2 103.13(3) 1_565 1_565 ?
Br1 Cu2 Cu1 52.44(2) 1_565 1_565 ?
Br2 Cu2 Br2 99.30(3) 1_565 3_766 ?
Br2 Cu2 Cu1 53.751(18) 1_565 1_565 ?
Br2 Cu2 Cu1 98.90(2) 3_766 1_565 ?
S2 Cu2 Br1 115.10(4) . 1_565 ?
S2 Cu2 Br2 126.08(3) . 1_565 ?
S2 Cu2 Br2 101.65(3) . 3_766 ?
S2 Cu2 Cu1 158.97(4) . 1_565 ?
C1 S1 Cu1 107.94(14) . . ?
C9 S2 Cu2 112.32(13) . . ?
C1 N1 C14 121.8(3) . . ?
C1 N1 C16 120.9(3) . . ?
C14 N1 C16 117.4(3) . . ?
C7 N2 C8 116.5(3) . . ?
C9 N2 C7 122.7(3) . . ?
C9 N2 C8 120.8(3) . . ?
N1 C1 S1 121.0(3) . . ?
N1 C1 C2 117.6(3) . . ?
C2 C1 S1 121.4(3) . . ?
C3 C2 C1 119.1(4) . . ?
C7 C2 C1 121.9(4) . . ?
C7 C2 C3 119.0(4) . . ?
C4 C3 C2 120.0(4) . . ?
C5 C4 C3 119.8(4) . . ?
C4 C5 C6 120.9(4) . . ?
C7 C6 C5 119.2(4) . . ?
C2 C7 N2 118.9(3) . . ?
C6 C7 N2 119.9(4) . . ?
C6 C7 C2 121.0(4) . . ?
N2 C9 S2 121.7(3) . . ?
N2 C9 C10 118.2(3) . . ?
C10 C9 S2 120.0(3) . . ?
C11 C10 C9 119.4(3) . . ?
C14 C10 C9 120.7(3) . . ?
C14 C10 C11 119.7(4) . . ?
C12 C11 C10 120.3(4) . . ?
C13 C12 C11 119.8(4) . . ?
C12 C13 C15 120.8(4) . . ?
C10 C14 N1 120.4(3) . . ?
C10 C14 C15 120.7(4) . . ?
C15 C14 N1 118.7(3) . . ?
C13 C15 C14 118.8(4) . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 2013598'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Cl3 Cu3 N4 S4, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H34 Cl3 Cu3 N6 S4'
_chemical_formula_weight         975.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8353(2)
_cell_length_b                   16.7129(5)
_cell_length_c                   13.6256(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.427(2)
_cell_angle_gamma                90
_cell_volume                     1984.83(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28217
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      0.589
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.9062
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10633
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.287
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                8879
_reflns_number_total             10633
_reflns_special_details          'Friedel pairs have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_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         1.031
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
 Flack x determined using 3638 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1092P)²+2.1782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.778(5)
 0.222(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.17673(11) 0.58321(6) -0.17927(7) 0.0244(2) Uani 1 1 d . . . . .
Cu2 Cu 0.27361(13) 0.72633(7) -0.26127(9) 0.0321(3) Uani 1 1 d . . . . .
Cu3 Cu 0.87602(12) 0.36836(6) 0.22719(7) 0.0257(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0580(2) 0.72543(12) -0.18053(15) 0.0234(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3708(2) 0.60298(12) -0.27534(14) 0.0241(4) Uani 1 1 d . . . . .
Cl3 Cl 0.3426(2) 0.84948(12) -0.30399(15) 0.0260(4) Uani 1 1 d . . . . .
S1 S 0.2243(2) 0.54489(12) -0.01977(14) 0.0236(4) Uani 1 1 d . . . . .
S2 S 0.8123(2) 0.39886(11) 0.06217(14) 0.0241(4) Uani 1 1 d . . . . .
S3 S 1.0873(2) 0.41569(12) 0.32358(15) 0.0247(4) Uani 1 1 d . . . . .
S4 S 0.9629(2) 0.54654(12) 0.71167(14) 0.0222(4) Uani 1 1 d . . . . .
N1 N 0.4625(7) 0.5428(4) 0.1247(5) 0.0199(12) Uani 1 1 d . . . . .
N2 N 0.6757(7) 0.5217(4) -0.0383(5) 0.0194(12) Uani 1 1 d . . . . .
N3 N 1.2032(7) 0.4253(4) 0.5142(5) 0.0206(12) Uani 1 1 d . . . . .
N4 N 0.8910(7) 0.4324(4) 0.5782(5) 0.0196(12) Uani 1 1 d . . . . .
C1 C 0.4026(9) 0.5713(4) 0.0348(5) 0.0199(14) Uani 1 1 d . . . . .
C2 C 0.4958(9) 0.6292(5) -0.0140(5) 0.0203(14) Uani 1 1 d . . . . .
C3 C 0.4488(9) 0.7087(4) -0.0266(6) 0.0218(14) Uani 1 1 d . . . . .
H3 H 0.356650 0.725698 -0.005495 0.026 Uiso 1 1 calc R . . . .
C4 C 0.5364(9) 0.7627(5) -0.0696(6) 0.0216(14) Uani 1 1 d . . . . .
H4 H 0.504888 0.816980 -0.077247 0.026 Uiso 1 1 calc R . . . .
C5 C 0.6701(9) 0.7382(5) -0.1017(6) 0.0240(15) Uani 1 1 d . . . . .
H5 H 0.730550 0.775528 -0.130899 0.029 Uiso 1 1 calc R . . . .
C6 C 0.7149(9) 0.6588(5) -0.0908(6) 0.0223(14) Uani 1 1 d . . . . .
H6 H 0.805367 0.641366 -0.113663 0.027 Uiso 1 1 calc R . . . .
C7 C 0.6285(9) 0.6050(5) -0.0468(5) 0.0199(14) Uani 1 1 d . . . . .
C8 C 0.6623(10) 0.4758(5) -0.1304(6) 0.0273(17) Uani 1 1 d . . . . .
H8A H 0.595090 0.504224 -0.183443 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.618606 0.423045 -0.120502 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.764031 0.469200 -0.149056 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.7387(8) 0.4920(5) 0.0491(6) 0.0200(14) Uani 1 1 d . . . . .
C10 C 0.7464(8) 0.5441(4) 0.1384(5) 0.0187(13) Uani 1 1 d . . . . .
C11 C 0.8895(9) 0.5675(5) 0.1891(6) 0.0253(16) Uani 1 1 d . . . . .
H11 H 0.979802 0.551852 0.164695 0.030 Uiso 1 1 calc R . . . .
C12 C 0.9015(10) 0.6134(5) 0.2745(6) 0.0256(16) Uani 1 1 d . . . . .
H12 H 0.999468 0.629585 0.308149 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7707(11) 0.6356(5) 0.3106(6) 0.0297(18) Uani 1 1 d . . . . .
H13 H 0.779298 0.667331 0.369058 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6254(9) 0.6121(5) 0.2623(6) 0.0248(16) Uani 1 1 d . . . . .
H14 H 0.535769 0.624925 0.289138 0.030 Uiso 1 1 calc R . . . .
C15 C 0.6158(8) 0.5691(4) 0.1733(5) 0.0197(14) Uani 1 1 d . . . . .
C16 C 0.3766(10) 0.4910(5) 0.1819(6) 0.0253(16) Uani 1 1 d . . . . .
H16A H 0.307233 0.523524 0.214657 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.448102 0.462145 0.232197 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.316628 0.452503 0.137106 0.038 Uiso 1 1 calc GR . . . .
C17 C 1.0980(8) 0.3912(4) 0.4447(6) 0.0199(14) Uani 1 1 d . . . . .
C18 C 0.9969(9) 0.3302(4) 0.4782(5) 0.0196(14) Uani 1 1 d . . . . .
C19 C 0.9944(9) 0.2511(4) 0.4438(6) 0.0214(14) Uani 1 1 d . . . . .
H19 H 1.059203 0.235816 0.397821 0.026 Uiso 1 1 calc R . . . .
C20 C 0.8988(9) 0.1952(5) 0.4761(6) 0.0232(15) Uani 1 1 d . . . . .
H20 H 0.897896 0.141791 0.452135 0.028 Uiso 1 1 calc R . . . .
C21 C 0.8042(9) 0.2165(5) 0.5431(6) 0.0240(15) Uani 1 1 d . . . . .
H21 H 0.739346 0.177529 0.565490 0.029 Uiso 1 1 calc R . . . .
C22 C 0.8037(9) 0.2944(5) 0.5777(6) 0.0227(15) Uani 1 1 d . . . . .
H22 H 0.737988 0.309096 0.623320 0.027 Uiso 1 1 calc R . . . .
C23 C 0.8990(8) 0.3504(4) 0.5455(6) 0.0202(14) Uani 1 1 d . . . . .
C24 C 0.7513(10) 0.4775(6) 0.5379(7) 0.0294(18) Uani 1 1 d . . . . .
H24A H 0.704780 0.454312 0.473944 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.778059 0.533513 0.528202 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.678204 0.474609 0.584637 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.9927(9) 0.4607(4) 0.6540(6) 0.0205(14) Uani 1 1 d . . . . .
C26 C 1.1349(9) 0.4130(4) 0.6835(6) 0.0204(14) Uani 1 1 d . . . . .
C27 C 1.1759(11) 0.3866(5) 0.7801(6) 0.0292(17) Uani 1 1 d . . . . .
H27 H 1.112151 0.399616 0.827595 0.035 Uiso 1 1 calc R . . . .
C28 C 1.3064(11) 0.3418(5) 0.8099(7) 0.0327(19) Uani 1 1 d . . . . .
H28 H 1.330528 0.323261 0.876527 0.039 Uiso 1 1 calc R . . . .
C29 C 1.4019(10) 0.3243(6) 0.7421(7) 0.033(2) Uani 1 1 d . . . . .
H29 H 1.492366 0.293768 0.762239 0.040 Uiso 1 1 calc R . . . .
C30 C 1.3662(9) 0.3510(5) 0.6444(7) 0.0271(17) Uani 1 1 d . . . . .
H30 H 1.431853 0.339138 0.597597 0.033 Uiso 1 1 calc R . . . .
C31 C 1.2325(9) 0.3956(5) 0.6160(6) 0.0243(16) Uani 1 1 d . . . . .
C32 C 1.3088(9) 0.4869(5) 0.4886(6) 0.0254(16) Uani 1 1 d . . . . .
H32A H 1.383610 0.462264 0.452108 0.038 Uiso 1 1 calc GR . . . .
H32B H 1.362714 0.511691 0.549590 0.038 Uiso 1 1 calc GR . . . .
H32C H 1.250510 0.527827 0.446836 0.038 Uiso 1 1 calc GR . . . .
N5 N 0.7359(10) 0.2025(7) 0.7910(7) 0.048(2) Uani 1 1 d . . . . .
C33 C 0.8427(11) 0.2177(6) 0.8471(7) 0.0341(19) Uani 1 1 d . . . . .
C34 C 0.9731(12) 0.2385(6) 0.9209(7) 0.038(2) Uani 1 1 d . . . . .
H34A H 1.067833 0.227154 0.894797 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.971188 0.206899 0.981257 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.968870 0.295566 0.936688 0.056 Uiso 1 1 calc GR . . . .
N6 N 0.4458(13) 0.1523(10) 0.5172(8) 0.070(4) Uani 1 1 d . . . . .
C35 C 0.4021(11) 0.1854(7) 0.4439(8) 0.038(2) Uani 1 1 d . . . . .
C36 C 0.3511(12) 0.2226(7) 0.3485(9) 0.042(2) Uani 1 1 d . . . . .
H36A H 0.431504 0.217785 0.307179 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.329311 0.279265 0.358250 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.257719 0.195885 0.315463 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
Cu1 Cu2 2.8312(15) . ?
Cu1 Cl1 2.597(2) . ?
Cu1 Cl2 2.345(2) . ?
Cu1 S1 2.238(2) . ?
Cu1 S4 2.288(2) 1_454 ?
Cu2 Cu3 2.7927(15) 2_655 ?
Cu2 Cl1 2.351(2) . ?
Cu2 Cl2 2.254(2) . ?
Cu2 Cl3 2.250(2) . ?
Cu3 Cl1 2.564(2) 2_645 ?
Cu3 Cl3 2.364(2) 2_645 ?
Cu3 S2 2.284(2) . ?
Cu3 S3 2.243(2) . ?
S1 C1 1.687(8) . ?
S2 C9 1.685(8) . ?
S3 C17 1.688(8) . ?
S4 C25 1.677(8) . ?
N1 C1 1.339(9) . ?
N1 C15 1.474(9) . ?
N1 C16 1.458(10) . ?
N2 C7 1.452(10) . ?
N2 C8 1.460(10) . ?
N2 C9 1.325(10) . ?
N3 C17 1.341(10) . ?
N3 C31 1.456(10) . ?
N3 C32 1.470(10) . ?
N4 C23 1.446(9) . ?
N4 C24 1.474(9) . ?
N4 C25 1.339(10) . ?
C1 C2 1.496(11) . ?
C2 C3 1.394(10) . ?
C2 C7 1.383(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.488(10) . ?
C10 C11 1.394(10) . ?
C10 C15 1.383(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.476(10) . ?
C18 C19 1.403(10) . ?
C18 C23 1.400(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.487(10) . ?
C26 C27 1.380(11) . ?
C26 C31 1.390(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N5 C33 1.141(14) . ?
C33 C34 1.442(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N6 C35 1.152(16) . ?
C35 C36 1.444(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 Cu2 51.11(5) . . ?
Cl2 Cu1 Cu2 50.56(6) . . ?
Cl2 Cu1 Cl1 101.48(7) . . ?
S1 Cu1 Cu2 127.16(7) . . ?
S1 Cu1 Cl1 106.24(8) . . ?
S1 Cu1 Cl2 122.96(8) . . ?
S1 Cu1 S4 123.91(8) . 1_454 ?
S4 Cu1 Cu2 103.94(7) 1_454 . ?
S4 Cu1 Cl1 87.20(7) 1_454 . ?
S4 Cu1 Cl2 106.07(8) 1_454 . ?
Cu3 Cu2 Cu1 118.07(5) 2_655 . ?
Cl1 Cu2 Cu1 59.29(6) . . ?
Cl1 Cu2 Cu3 59.05(6) . 2_655 ?
Cl2 Cu2 Cu1 53.47(6) . . ?
Cl2 Cu2 Cu3 171.54(8) . 2_655 ?
Cl2 Cu2 Cl1 112.54(8) . . ?
Cl3 Cu2 Cu1 170.79(8) . . ?
Cl3 Cu2 Cu3 54.63(6) . 2_655 ?
Cl3 Cu2 Cl1 113.67(8) . . ?
Cl3 Cu2 Cl2 133.76(9) . . ?
Cl1 Cu3 Cu2 51.86(5) 2_645 2_645 ?
Cl3 Cu3 Cu2 50.91(6) 2_645 2_645 ?
Cl3 Cu3 Cl1 102.77(7) 2_645 2_645 ?
S2 Cu3 Cu2 107.83(7) . 2_645 ?
S2 Cu3 Cl1 89.61(7) . 2_645 ?
S2 Cu3 Cl3 112.21(8) . 2_645 ?
S3 Cu3 Cu2 125.00(7) . 2_645 ?
S3 Cu3 Cl1 105.81(8) . 2_645 ?
S3 Cu3 Cl3 116.73(8) . 2_645 ?
S3 Cu3 S2 123.02(9) . . ?
Cu2 Cl1 Cu1 69.60(6) . . ?
Cu2 Cl1 Cu3 69.10(6) . 2_655 ?
Cu3 Cl1 Cu1 138.27(8) 2_655 . ?
Cu2 Cl2 Cu1 75.97(7) . . ?
Cu2 Cl3 Cu3 74.46(7) . 2_655 ?
C1 S1 Cu1 111.5(3) . . ?
C9 S2 Cu3 109.8(3) . . ?
C17 S3 Cu3 113.3(3) . . ?
C25 S4 Cu1 110.9(3) . 1_656 ?
C1 N1 C15 120.1(6) . . ?
C1 N1 C16 122.4(6) . . ?
C16 N1 C15 117.3(6) . . ?
C7 N2 C8 116.9(6) . . ?
C9 N2 C7 120.3(6) . . ?
C9 N2 C8 122.6(7) . . ?
C17 N3 C31 121.5(6) . . ?
C17 N3 C32 121.6(7) . . ?
C31 N3 C32 116.4(6) . . ?
C23 N4 C24 116.7(6) . . ?
C25 N4 C23 120.8(6) . . ?
C25 N4 C24 121.4(7) . . ?
N1 C1 S1 120.7(6) . . ?
N1 C1 C2 118.2(7) . . ?
C2 C1 S1 121.0(5) . . ?
C3 C2 C1 119.8(7) . . ?
C7 C2 C1 120.8(7) . . ?
C7 C2 C3 119.4(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 N2 120.1(7) . . ?
C6 C7 N2 119.2(7) . . ?
C6 C7 C2 120.6(7) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 S2 122.6(6) . . ?
N2 C9 C10 118.1(7) . . ?
C10 C9 S2 119.2(5) . . ?
C11 C10 C9 119.1(7) . . ?
C15 C10 C9 122.0(6) . . ?
C15 C10 C11 119.0(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(8) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(8) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(8) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(7) . . ?
C15 C14 H14 120.9 . . ?
C10 C15 N1 120.8(6) . . ?
C10 C15 C14 121.2(7) . . ?
C14 C15 N1 117.6(7) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 S3 120.6(6) . . ?
N3 C17 C18 117.4(7) . . ?
C18 C17 S3 122.0(5) . . ?
C19 C18 C17 121.7(7) . . ?
C23 C18 C17 120.4(7) . . ?
C23 C18 C19 117.9(7) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(8) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(8) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 N4 119.8(7) . . ?
C22 C23 N4 118.8(7) . . ?
C22 C23 C18 121.3(7) . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 S4 121.8(6) . . ?
N4 C25 C26 116.7(7) . . ?
C26 C25 S4 121.5(6) . . ?
C27 C26 C25 120.5(8) . . ?
C27 C26 C31 118.0(7) . . ?
C31 C26 C25 121.5(7) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(9) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(8) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(8) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(9) . . ?
C31 C30 H30 120.5 . . ?
C26 C31 N3 121.7(7) . . ?
C26 C31 C30 121.2(8) . . ?
C30 C31 N3 117.1(8) . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 177.4(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 176.2(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Cu1 S1 C1 N1 -169.0(5) . . . . ?
Cu1 S1 C1 C2 13.1(7) . . . . ?
Cu1 S4 C25 N4 -171.8(6) 1_656 . . . ?
Cu1 S4 C25 C26 7.2(7) 1_656 . . . ?
Cu3 S2 C9 N2 -171.9(6) . . . . ?
Cu3 S2 C9 C10 9.1(7) . . . . ?
Cu3 S3 C17 N3 -169.1(5) . . . . ?
Cu3 S3 C17 C18 12.8(7) . . . . ?
S1 C1 C2 C3 66.4(9) . . . . ?
S1 C1 C2 C7 -113.8(7) . . . . ?
S2 C9 C10 C11 64.2(9) . . . . ?
S2 C9 C10 C15 -115.1(7) . . . . ?
S3 C17 C18 C19 59.0(9) . . . . ?
S3 C17 C18 C23 -120.5(7) . . . . ?
S4 C25 C26 C27 56.8(10) . . . . ?
S4 C25 C26 C31 -121.4(7) . . . . ?
N1 C1 C2 C3 -111.5(8) . . . . ?
N1 C1 C2 C7 68.2(10) . . . . ?
N2 C9 C10 C11 -114.9(8) . . . . ?
N2 C9 C10 C15 65.9(10) . . . . ?
N3 C17 C18 C19 -119.0(8) . . . . ?
N3 C17 C18 C23 61.4(9) . . . . ?
N4 C25 C26 C27 -124.1(8) . . . . ?
N4 C25 C26 C31 57.7(10) . . . . ?
C1 N1 C15 C10 -71.5(9) . . . . ?
C1 N1 C15 C14 116.0(8) . . . . ?
C1 C2 C3 C4 178.5(6) . . . . ?
C1 C2 C7 N2 2.8(11) . . . . ?
C1 C2 C7 C6 -179.2(7) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C3 C2 C7 N2 -177.4(6) . . . . ?
C3 C2 C7 C6 0.6(11) . . . . ?
C3 C4 C5 C6 0.4(11) . . . . ?
C4 C5 C6 C7 -1.1(12) . . . . ?
C5 C6 C7 N2 178.6(7) . . . . ?
C5 C6 C7 C2 0.6(11) . . . . ?
C7 N2 C9 S2 -173.6(6) . . . . ?
C7 N2 C9 C10 5.4(10) . . . . ?
C7 C2 C3 C4 -1.3(11) . . . . ?
C8 N2 C7 C2 109.0(8) . . . . ?
C8 N2 C7 C6 -69.0(9) . . . . ?
C8 N2 C9 S2 1.1(11) . . . . ?
C8 N2 C9 C10 -179.9(7) . . . . ?
C9 N2 C7 C2 -76.1(9) . . . . ?
C9 N2 C7 C6 106.0(9) . . . . ?
C9 C10 C11 C12 -177.6(7) . . . . ?
C9 C10 C15 N1 2.0(11) . . . . ?
C9 C10 C15 C14 174.3(7) . . . . ?
C10 C11 C12 C13 0.6(12) . . . . ?
C11 C10 C15 N1 -177.3(7) . . . . ?
C11 C10 C15 C14 -5.0(11) . . . . ?
C11 C12 C13 C14 0.3(13) . . . . ?
C12 C13 C14 C15 -3.4(13) . . . . ?
C13 C14 C15 N1 178.3(7) . . . . ?
C13 C14 C15 C10 5.8(12) . . . . ?
C15 N1 C1 S1 -177.4(5) . . . . ?
C15 N1 C1 C2 0.6(10) . . . . ?
C15 C10 C11 C12 1.7(11) . . . . ?
C16 N1 C1 S1 -2.8(10) . . . . ?
C16 N1 C1 C2 175.2(7) . . . . ?
C16 N1 C15 C10 113.6(8) . . . . ?
C16 N1 C15 C14 -58.9(10) . . . . ?
C17 N3 C31 C26 -77.9(10) . . . . ?
C17 N3 C31 C30 104.3(9) . . . . ?
C17 C18 C19 C20 -179.9(7) . . . . ?
C17 C18 C23 N4 3.3(10) . . . . ?
C17 C18 C23 C22 -180.0(7) . . . . ?
C18 C19 C20 C21 -0.1(11) . . . . ?
C19 C18 C23 N4 -176.3(6) . . . . ?
C19 C18 C23 C22 0.5(10) . . . . ?
C19 C20 C21 C22 0.6(11) . . . . ?
C20 C21 C22 C23 -0.5(12) . . . . ?
C21 C22 C23 N4 176.8(7) . . . . ?
C21 C22 C23 C18 0.0(11) . . . . ?
C23 N4 C25 S4 -164.8(6) . . . . ?
C23 N4 C25 C26 16.2(11) . . . . ?
C23 C18 C19 C20 -0.4(10) . . . . ?
C24 N4 C23 C18 106.9(8) . . . . ?
C24 N4 C23 C22 -69.9(10) . . . . ?
C24 N4 C25 S4 3.5(11) . . . . ?
C24 N4 C25 C26 -175.6(7) . . . . ?
C25 N4 C23 C18 -84.3(9) . . . . ?
C25 N4 C23 C22 98.9(9) . . . . ?
C25 C26 C27 C28 179.6(8) . . . . ?
C25 C26 C31 N3 2.1(11) . . . . ?
C25 C26 C31 C30 179.8(7) . . . . ?
C26 C27 C28 C29 1.6(13) . . . . ?
C27 C26 C31 N3 -176.2(7) . . . . ?
C27 C26 C31 C30 1.5(11) . . . . ?
C27 C28 C29 C30 -0.4(13) . . . . ?
C28 C29 C30 C31 -0.2(13) . . . . ?
C29 C30 C31 N3 177.4(7) . . . . ?
C29 C30 C31 C26 -0.4(12) . . . . ?
C31 N3 C17 S3 -169.2(6) . . . . ?
C31 N3 C17 C18 8.9(11) . . . . ?
C31 C26 C27 C28 -2.1(12) . . . . ?
C32 N3 C17 S3 2.2(10) . . . . ?
C32 N3 C17 C18 -179.7(7) . . . . ?
C32 N3 C31 C26 110.2(8) . . . . ?
C32 N3 C31 C30 -67.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.778(5)
2 0.222(5)

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2013600'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 Cu2 I2 N2 S2'
_chemical_formula_sum            'C28 H22 Cu2 I2 N2 S2'
_chemical_formula_weight         831.47
_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.2485(11)
_cell_length_b                   16.5225(8)
_cell_length_c                   21.3838(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.655(4)
_cell_angle_gamma                90
_cell_volume                     6180.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    78720
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.10
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.300
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_T_max  0.4063
_exptl_absorpt_correction_T_min  0.1749
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.292
_diffrn_reflns_theta_min         2.096
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7370
_reflns_number_total             8343
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_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         2.115
_refine_diff_density_min         -3.304
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.090
_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)+(0.0937P)²+44.3932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1590
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.23863(2) 0.48315(2) 0.09837(2) 0.02929(10) Uani 1 1 d . . . . .
I2 I 0.37161(2) 0.29370(2) 0.04851(2) 0.02734(10) Uani 1 1 d . . . . .
Cu1 Cu 0.31914(3) 0.35616(4) 0.13142(3) 0.02824(15) Uani 1 1 d . . . . .
Cu2 Cu 0.250000 0.30681(6) 0.500000 0.02978(19) Uani 1 2 d S T P . .
Cu3 Cu 0.250000 0.39612(6) 0.000000 0.0309(2) Uani 1 2 d S T P . .
S1 S 0.34478(8) 0.28067(8) 0.22490(6) 0.0306(3) Uani 1 1 d . . . . .
S2 S 0.20874(7) 0.37554(8) 0.39837(6) 0.0284(2) Uani 1 1 d . . . . .
N1 N 0.3860(2) 0.3079(2) 0.3573(2) 0.0242(7) Uani 1 1 d . . . . .
N2 N 0.2653(2) 0.4467(2) 0.3190(2) 0.0245(7) Uani 1 1 d . . . . .
C1 C 0.3693(3) 0.3394(3) 0.2954(2) 0.0266(9) Uani 1 1 d . . . . .
C2 C 0.3764(3) 0.4281(3) 0.2916(2) 0.0253(9) Uani 1 1 d . . . . .
C3 C 0.4322(3) 0.4611(3) 0.2728(3) 0.0294(9) Uani 1 1 d . . . . .
H3 H 0.466417 0.426408 0.263873 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4373(3) 0.5442(4) 0.2673(3) 0.0342(11) Uani 1 1 d . . . . .
H4 H 0.475851 0.566503 0.255564 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3866(3) 0.5948(3) 0.2787(3) 0.0344(11) Uani 1 1 d . . . . .
H5 H 0.390095 0.651683 0.274236 0.041 Uiso 1 1 calc R . . . .
C6 C 0.3302(3) 0.5632(3) 0.2967(2) 0.0281(9) Uani 1 1 d . . . . .
H6 H 0.295000 0.598037 0.303874 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3264(3) 0.4795(3) 0.3041(2) 0.0271(9) Uani 1 1 d . . . . .
C8 C 0.1878(3) 0.4518(3) 0.2632(2) 0.0277(9) Uani 1 1 d . . . . .
H8A H 0.156251 0.407741 0.269216 0.033 Uiso 1 1 calc R . . . .
H8B H 0.190980 0.442940 0.218688 0.033 Uiso 1 1 calc R . . . .
C9 C 0.1480(3) 0.5325(3) 0.2604(3) 0.0290(10) Uani 1 1 d . . . . .
C10 C 0.1034(3) 0.5649(5) 0.1965(3) 0.0462(15) Uani 1 1 d . . . . .
H10 H 0.098791 0.537651 0.155901 0.055 Uiso 1 1 calc R . . . .
C11 C 0.0650(4) 0.6378(5) 0.1919(4) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.034398 0.660175 0.148057 0.069 Uiso 1 1 calc R . . . .
C12 C 0.0714(4) 0.6775(4) 0.2504(4) 0.0468(15) Uani 1 1 d . . . . .
H12 H 0.044265 0.726533 0.247009 0.056 Uiso 1 1 calc R . . . .
C13 C 0.1172(4) 0.6461(4) 0.3144(4) 0.0433(14) Uani 1 1 d . . . . .
H13 H 0.122472 0.674128 0.354903 0.052 Uiso 1 1 calc R . . . .
C14 C 0.1555(3) 0.5732(4) 0.3192(3) 0.0356(11) Uani 1 1 d . . . . .
H14 H 0.186950 0.551563 0.363174 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2787(3) 0.4116(3) 0.3792(2) 0.0252(9) Uani 1 1 d . . . . .
C16 C 0.3596(3) 0.4057(3) 0.4308(2) 0.0256(9) Uani 1 1 d . . . . .
C17 C 0.3829(3) 0.4469(3) 0.4935(3) 0.0310(10) Uani 1 1 d . . . . .
H17 H 0.347733 0.480339 0.502206 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4577(3) 0.4387(4) 0.5431(3) 0.0363(11) Uani 1 1 d . . . . .
H18 H 0.473560 0.466721 0.585593 0.044 Uiso 1 1 calc R . . . .
C19 C 0.5082(3) 0.3904(4) 0.5307(3) 0.0365(11) Uani 1 1 d . . . . .
H19 H 0.559094 0.385345 0.564757 0.044 Uiso 1 1 calc R . . . .
C20 C 0.4863(3) 0.3484(3) 0.4689(3) 0.0312(10) Uani 1 1 d . . . . .
H20 H 0.521727 0.314696 0.460727 0.037 Uiso 1 1 calc R . . . .
C21 C 0.4114(3) 0.3567(3) 0.4191(2) 0.0249(9) Uani 1 1 d . . . . .
C22 C 0.3791(3) 0.2195(3) 0.3683(2) 0.0242(8) Uani 1 1 d . . . . .
H22A H 0.340620 0.195644 0.325347 0.029 Uiso 1 1 calc R . . . .
H22B H 0.360566 0.212413 0.404673 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4542(3) 0.1740(3) 0.3888(2) 0.0252(9) Uani 1 1 d . . . . .
C24 C 0.5058(3) 0.1935(4) 0.3615(3) 0.0370(12) Uani 1 1 d . . . . .
H24 H 0.494805 0.236206 0.329020 0.044 Uiso 1 1 calc R . . . .
C25 C 0.5742(3) 0.1500(4) 0.3817(3) 0.0351(11) Uani 1 1 d . . . . .
H25 H 0.609363 0.162697 0.362551 0.042 Uiso 1 1 calc R . . . .
C26 C 0.5904(4) 0.0889(4) 0.4295(4) 0.0472(15) Uani 1 1 d . . . . .
H26 H 0.636531 0.058973 0.442905 0.057 Uiso 1 1 calc R . . . .
C27 C 0.5402(4) 0.0710(5) 0.4579(5) 0.066(3) Uani 1 1 d . . . . .
H27 H 0.551930 0.029386 0.491360 0.079 Uiso 1 1 calc R . . . .
C28 C 0.4716(3) 0.1141(4) 0.4376(4) 0.0469(16) Uani 1 1 d . . . . .
H28 H 0.437033 0.101768 0.457477 0.056 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 2.5278(7) . ?
I1 Cu3 2.6315(6) . ?
I2 Cu1 2.5926(7) . ?
I2 Cu2 2.6997(7) 7 ?
I2 Cu3 2.7190(7) . ?
Cu1 Cu3 2.6427(6) . ?
Cu1 S1 2.2298(13) . ?
Cu2 S2 2.2811(13) 2_556 ?
Cu2 S2 2.2810(13) . ?
S1 C1 1.686(5) . ?
S2 C15 1.671(5) . ?
N1 C1 1.330(6) . ?
N1 C21 1.449(6) . ?
N1 C22 1.494(6) . ?
N2 C7 1.445(6) . ?
N2 C8 1.473(6) . ?
N2 C15 1.337(6) . ?
C1 C2 1.477(7) . ?
C2 C3 1.405(7) . ?
C2 C7 1.390(7) . ?
C3 C4 1.385(8) . ?
C4 C5 1.383(8) . ?
C5 C6 1.395(7) . ?
C6 C7 1.397(7) . ?
C8 C9 1.526(7) . ?
C9 C10 1.383(8) . ?
C9 C14 1.381(7) . ?
C10 C11 1.394(10) . ?
C11 C12 1.372(11) . ?
C12 C13 1.382(10) . ?
C13 C14 1.393(8) . ?
C15 C16 1.489(6) . ?
C16 C17 1.399(7) . ?
C16 C21 1.387(7) . ?
C17 C18 1.394(8) . ?
C18 C19 1.368(9) . ?
C19 C20 1.393(7) . ?
C20 C21 1.397(7) . ?
C22 C23 1.522(7) . ?
C23 C24 1.384(7) . ?
C23 C28 1.374(7) . ?
C24 C25 1.400(7) . ?
C25 C26 1.377(8) . ?
C26 C27 1.370(9) . ?
C27 C28 1.399(8) . ?

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 Cu3 61.58(2) . . ?
Cu1 I2 Cu2 89.134(19) . 7 ?
Cu1 I2 Cu3 59.617(15) . . ?
Cu2 I2 Cu3 76.45(3) 7 . ?
I1 Cu1 I2 120.50(2) . . ?
I1 Cu1 Cu3 61.14(2) . . ?
I2 Cu1 Cu3 62.570(19) . . ?
S1 Cu1 I1 126.55(4) . . ?
S1 Cu1 I2 112.75(4) . . ?
S1 Cu1 Cu3 156.64(5) . . ?
I2 Cu2 I2 104.07(4) 7 8 ?
S2 Cu2 I2 125.01(3) . 8 ?
S2 Cu2 I2 92.22(3) 2_556 8 ?
S2 Cu2 I2 125.01(3) 2_556 7 ?
S2 Cu2 I2 92.22(3) . 7 ?
S2 Cu2 S2 120.29(8) . 2_556 ?
I1 Cu3 I1 113.76(4) . 2 ?
I1 Cu3 I2 112.368(10) . . ?
I1 Cu3 I2 112.367(10) 2 2 ?
I1 Cu3 I2 107.431(11) 2 . ?
I1 Cu3 I2 107.430(10) . 2 ?
I1 Cu3 Cu1 57.276(16) . . ?
I1 Cu3 Cu1 144.45(3) 2 . ?
I1 Cu3 Cu1 144.45(3) . 2 ?
I1 Cu3 Cu1 57.272(16) 2 2 ?
I2 Cu3 I2 103.03(4) . 2 ?
Cu1 Cu3 I2 57.814(19) . . ?
Cu1 Cu3 I2 102.81(3) 2 . ?
Cu1 Cu3 I2 102.81(3) . 2 ?
Cu1 Cu3 I2 57.817(19) 2 2 ?
Cu1 Cu3 Cu1 151.06(5) . 2 ?
C1 S1 Cu1 110.76(18) . . ?
C15 S2 Cu2 114.49(17) . . ?
C1 N1 C21 122.6(4) . . ?
C1 N1 C22 122.6(4) . . ?
C21 N1 C22 114.8(4) . . ?
C7 N2 C8 116.2(4) . . ?
C15 N2 C7 121.9(4) . . ?
C15 N2 C8 121.8(4) . . ?
N1 C1 S1 121.7(4) . . ?
N1 C1 C2 117.0(4) . . ?
C2 C1 S1 121.3(3) . . ?
C3 C2 C1 120.0(4) . . ?
C7 C2 C1 120.5(4) . . ?
C7 C2 C3 119.5(5) . . ?
C4 C3 C2 119.9(5) . . ?
C5 C4 C3 120.2(5) . . ?
C4 C5 C6 120.7(5) . . ?
C5 C6 C7 119.1(5) . . ?
C2 C7 N2 120.3(4) . . ?
C2 C7 C6 120.6(5) . . ?
C6 C7 N2 118.9(4) . . ?
N2 C8 C9 113.8(4) . . ?
C10 C9 C8 118.2(5) . . ?
C14 C9 C8 122.0(5) . . ?
C14 C9 C10 119.8(5) . . ?
C9 C10 C11 119.8(6) . . ?
C12 C11 C10 120.3(6) . . ?
C11 C12 C13 120.0(6) . . ?
C12 C13 C14 119.9(6) . . ?
C9 C14 C13 120.2(6) . . ?
N2 C15 S2 122.7(4) . . ?
N2 C15 C16 117.6(4) . . ?
C16 C15 S2 119.7(3) . . ?
C17 C16 C15 119.7(4) . . ?
C21 C16 C15 120.9(4) . . ?
C21 C16 C17 119.3(4) . . ?
C18 C17 C16 119.9(5) . . ?
C19 C18 C17 120.1(5) . . ?
C18 C19 C20 121.2(5) . . ?
C19 C20 C21 118.7(5) . . ?
C16 C21 N1 119.7(4) . . ?
C16 C21 C20 120.8(4) . . ?
C20 C21 N1 119.2(4) . . ?
N1 C22 C23 113.1(4) . . ?
C24 C23 C22 121.7(4) . . ?
C28 C23 C22 118.5(4) . . ?
C28 C23 C24 119.8(5) . . ?
C23 C24 C25 119.9(5) . . ?
C26 C25 C24 119.9(5) . . ?
C27 C26 C25 120.2(5) . . ?
C26 C27 C28 120.1(6) . . ?
C23 C28 C27 120.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 179.0(3) . . . . ?
Cu1 S1 C1 C2 -3.7(4) . . . . ?
Cu2 S2 C15 N2 173.6(3) . . . . ?
Cu2 S2 C15 C16 -7.0(4) . . . . ?
S1 C1 C2 C3 -63.6(6) . . . . ?
S1 C1 C2 C7 114.1(4) . . . . ?
S2 C15 C16 C17 -63.4(6) . . . . ?
S2 C15 C16 C21 113.4(5) . . . . ?
N1 C1 C2 C3 113.9(5) . . . . ?
N1 C1 C2 C7 -68.4(6) . . . . ?
N1 C22 C23 C24 -36.9(6) . . . . ?
N1 C22 C23 C28 140.9(5) . . . . ?
N2 C8 C9 C10 141.7(5) . . . . ?
N2 C8 C9 C14 -38.2(7) . . . . ?
N2 C15 C16 C17 116.1(5) . . . . ?
N2 C15 C16 C21 -67.1(6) . . . . ?
C1 N1 C21 C16 73.3(6) . . . . ?
C1 N1 C21 C20 -112.2(5) . . . . ?
C1 N1 C22 C23 95.6(5) . . . . ?
C1 C2 C3 C4 178.1(4) . . . . ?
C1 C2 C7 N2 -1.8(7) . . . . ?
C1 C2 C7 C6 -176.4(4) . . . . ?
C2 C3 C4 C5 -1.4(8) . . . . ?
C3 C2 C7 N2 175.9(4) . . . . ?
C3 C2 C7 C6 1.3(7) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C5 C6 C7 N2 -176.6(4) . . . . ?
C5 C6 C7 C2 -1.9(7) . . . . ?
C7 N2 C8 C9 -84.8(5) . . . . ?
C7 N2 C15 S2 178.3(4) . . . . ?
C7 N2 C15 C16 -1.2(7) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
C8 N2 C7 C2 -105.4(5) . . . . ?
C8 N2 C7 C6 69.3(6) . . . . ?
C8 N2 C15 S2 -3.7(7) . . . . ?
C8 N2 C15 C16 176.9(4) . . . . ?
C8 C9 C10 C11 178.9(6) . . . . ?
C8 C9 C14 C13 -178.9(5) . . . . ?
C9 C10 C11 C12 -0.1(11) . . . . ?
C10 C9 C14 C13 1.2(9) . . . . ?
C10 C11 C12 C13 1.4(11) . . . . ?
C11 C12 C13 C14 -1.4(10) . . . . ?
C12 C13 C14 C9 0.1(9) . . . . ?
C14 C9 C10 C11 -1.2(9) . . . . ?
C15 N2 C7 C2 72.8(6) . . . . ?
C15 N2 C7 C6 -112.5(5) . . . . ?
C15 N2 C8 C9 97.0(5) . . . . ?
C15 C16 C17 C18 177.2(5) . . . . ?
C15 C16 C21 N1 -2.7(7) . . . . ?
C15 C16 C21 C20 -177.0(5) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
C17 C16 C21 N1 174.1(4) . . . . ?
C17 C16 C21 C20 -0.2(7) . . . . ?
C17 C18 C19 C20 -0.2(9) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 N1 -174.5(5) . . . . ?
C19 C20 C21 C16 -0.1(8) . . . . ?
C21 N1 C1 S1 176.4(3) . . . . ?
C21 N1 C1 C2 -1.0(7) . . . . ?
C21 N1 C22 C23 -85.1(5) . . . . ?
C21 C16 C17 C18 0.4(8) . . . . ?
C22 N1 C1 S1 -4.4(6) . . . . ?
C22 N1 C1 C2 178.1(4) . . . . ?
C22 N1 C21 C16 -105.9(5) . . . . ?
C22 N1 C21 C20 68.5(6) . . . . ?
C22 C23 C24 C25 -179.9(5) . . . . ?
C22 C23 C28 C27 -179.9(7) . . . . ?
C23 C24 C25 C26 -0.9(10) . . . . ?
C24 C23 C28 C27 -2.0(11) . . . . ?
C24 C25 C26 C27 -0.7(12) . . . . ?
C25 C26 C27 C28 1.0(14) . . . . ?
C26 C27 C28 C23 0.4(14) . . . . ?
C28 C23 C24 C25 2.3(9) . . . . ?

_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 0.046 0.177 0.817 7.3 0.4 ?
2 -0.250 0.250 -0.022 495.4 78.0 'C2 H3 N'
3 0.046 0.323 0.317 7.3 0.0 ?
4 -0.046 0.677 0.683 7.3 0.4 ?
5 0.250 0.750 -0.693 495.4 78.0 'C2 H3 N'
6 -0.046 0.823 0.183 7.3 0.4 ?
7 0.454 0.177 0.183 7.3 0.4 ?
8 0.454 0.323 0.683 7.3 0.4 ?
9 0.546 0.677 0.317 7.3 0.4 ?
10 0.546 0.823 0.817 7.3 0.0 ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2013595'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H23 Cu5 I5 N5 S2'
_chemical_formula_sum            'C22 H23 Cu5 I5 N5 S2'
_chemical_formula_weight         1373.77
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.3178(4)
_cell_length_b                   15.5879(11)
_cell_length_c                   21.9885(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3536.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8622
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    7.463
_exptl_absorpt_correction_T_max  0.5010
_exptl_absorpt_correction_T_min  0.2584
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20418
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.243
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                8678
_reflns_number_total             9471
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_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         0.594
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 3585 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         9471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.065
_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)+(0.0323P)²+0.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0566
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.59768(4) 0.21758(3) 0.26415(2) 0.02147(9) Uani 1 1 d . . . . .
I2 I 0.71918(4) 0.49008(2) 0.25937(2) 0.01630(8) Uani 1 1 d . . . . .
I3 I 0.56265(4) 0.37499(2) 0.42733(2) 0.01720(8) Uani 1 1 d . . . . .
I4 I 0.86535(4) 0.57849(3) 0.43598(2) 0.02386(9) Uani 1 1 d . . . . .
I5 I 0.94585(4) 0.31576(2) 0.36841(2) 0.01848(8) Uani 1 1 d . . . . .
Cu1 Cu 0.54781(7) 0.37680(5) 0.29914(3) 0.02033(15) Uani 1 1 d . . . . .
Cu2 Cu 0.66236(8) 0.51822(5) 0.37611(4) 0.02271(16) Uani 1 1 d . . . . .
Cu3 Cu 0.70471(8) 0.25615(5) 0.37001(4) 0.02565(17) Uani 1 1 d . . . . .
Cu4 Cu 0.82108(8) 0.41564(5) 0.44393(3) 0.02331(17) Uani 1 1 d . . . . .
Cu5 Cu -0.20413(7) 0.33294(5) 0.26739(3) 0.02026(15) Uani 1 1 d . . . . .
S1 S 0.34593(14) 0.43635(11) 0.30651(6) 0.0186(3) Uani 1 1 d . . . . .
S2 S -0.07396(14) 0.26026(9) 0.20079(7) 0.0171(3) Uani 1 1 d . . . . .
N1 N 0.1496(4) 0.4811(3) 0.2368(2) 0.0137(9) Uani 1 1 d . . . . .
N2 N 0.1736(5) 0.2949(3) 0.1842(2) 0.0137(9) Uani 1 1 d . . . . .
N3 N 0.5164(6) 0.5995(4) 0.3895(3) 0.0252(12) Uani 1 1 d . . . . .
N4 N 0.8406(5) 0.3708(4) 0.5278(2) 0.0247(12) Uani 1 1 d . . . . .
N5 N 0.7002(6) 0.1590(4) 0.4287(3) 0.0291(13) Uani 1 1 d . . . . .
C1 C 0.2664(5) 0.4459(4) 0.2406(3) 0.0146(10) Uani 1 1 d . . . . .
C2 C 0.3247(5) 0.4147(4) 0.1824(2) 0.0146(11) Uani 1 1 d . . . . .
C3 C 0.4276(6) 0.4589(4) 0.1551(3) 0.0183(12) Uani 1 1 d . . . . .
H3 H 0.460348 0.510001 0.172960 0.022 Uiso 1 1 calc R . . . .
C4 C 0.4811(6) 0.4274(5) 0.1019(3) 0.0243(14) Uani 1 1 d . . . . .
H4 H 0.549956 0.457778 0.082978 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4365(7) 0.3530(4) 0.0761(3) 0.0264(14) Uani 1 1 d . . . . .
H5 H 0.476191 0.331549 0.040234 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3332(6) 0.3085(4) 0.1023(3) 0.0205(12) Uani 1 1 d . . . . .
H6 H 0.300958 0.257562 0.084093 0.025 Uiso 1 1 calc R . . . .
C7 C 0.2783(6) 0.3404(4) 0.1556(2) 0.0148(10) Uani 1 1 d . . . . .
C8 C 0.2058(6) 0.2118(4) 0.2115(3) 0.0188(12) Uani 1 1 d . . . . .
H8A H 0.147716 0.200725 0.245840 0.028 Uiso 1 1 calc GR . . . .
H8B H 0.295715 0.212767 0.225807 0.028 Uiso 1 1 calc GR . . . .
H8C H 0.195483 0.166487 0.180990 0.028 Uiso 1 1 calc GR . . . .
C9 C 0.0516(6) 0.3225(4) 0.1803(2) 0.0131(10) Uani 1 1 d . . . . .
C10 C 0.0287(5) 0.4096(4) 0.1547(2) 0.0133(10) Uani 1 1 d . . . . .
C11 C -0.0468(6) 0.4158(4) 0.1014(3) 0.0194(11) Uani 1 1 d . . . . .
H11 H -0.081801 0.365422 0.083474 0.023 Uiso 1 1 calc R . . . .
C12 C -0.0700(6) 0.4947(4) 0.0752(3) 0.0229(12) Uani 1 1 d . . . . .
H12 H -0.120764 0.498629 0.039303 0.027 Uiso 1 1 calc R . . . .
C13 C -0.0193(6) 0.5681(4) 0.1012(3) 0.0211(12) Uani 1 1 d . . . . .
H13 H -0.033879 0.622154 0.082425 0.025 Uiso 1 1 calc R . . . .
C14 C 0.0522(6) 0.5638(4) 0.1543(3) 0.0183(11) Uani 1 1 d . . . . .
H14 H 0.083786 0.614743 0.172730 0.022 Uiso 1 1 calc R . . . .
C15 C 0.0779(5) 0.4841(4) 0.1805(2) 0.0130(10) Uani 1 1 d . . . . .
C16 C 0.0901(6) 0.5224(4) 0.2902(3) 0.0194(12) Uani 1 1 d . . . . .
H16A H 0.073045 0.479154 0.321514 0.029 Uiso 1 1 calc GR . . . .
H16B H 0.008462 0.549723 0.278202 0.029 Uiso 1 1 calc GR . . . .
H16C H 0.149314 0.565976 0.306415 0.029 Uiso 1 1 calc GR . . . .
C17 C 0.4278(7) 0.6393(4) 0.3998(3) 0.0267(14) Uani 1 1 d . . . . .
C18 C 0.3110(8) 0.6897(6) 0.4136(4) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.308117 0.740264 0.387122 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.313215 0.708007 0.456175 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.233890 0.654372 0.406518 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.8251(6) 0.3390(4) 0.5739(3) 0.0230(13) Uani 1 1 d . . . . .
C20 C 0.8007(6) 0.3014(5) 0.6333(3) 0.0294(15) Uani 1 1 d . . . . .
H20A H 0.718558 0.269838 0.632347 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.795759 0.346993 0.663861 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.871319 0.261985 0.643656 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.7015(7) 0.1098(5) 0.4659(3) 0.0294(15) Uani 1 1 d . . . . .
C22 C 0.7066(8) 0.0459(6) 0.5148(4) 0.042(2) Uani 1 1 d . . . . .
H22A H 0.761235 -0.002330 0.502164 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.618862 0.025148 0.523481 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.743124 0.072191 0.551498 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
I1 Cu1 2.6489(9) . ?
I1 Cu3 2.6454(10) . ?
I1 Cu5 2.7240(8) 1_655 ?
I2 Cu1 2.6474(9) . ?
I2 Cu2 2.6695(9) . ?
I2 Cu5 2.5801(9) 1_655 ?
I3 Cu1 2.8231(8) . ?
I3 Cu2 2.7039(9) . ?
I3 Cu3 2.6775(9) . ?
I3 Cu4 2.7648(9) . ?
I4 Cu2 2.6462(9) . ?
I4 Cu4 2.5853(10) . ?
I5 Cu3 2.6561(9) . ?
I5 Cu4 2.6151(9) . ?
I5 Cu5 2.7205(9) 1_655 ?
Cu1 Cu2 3.0201(11) . ?
Cu1 Cu3 2.9302(11) . ?
Cu1 Cu5 2.7396(11) 1_655 ?
Cu1 S1 2.2862(17) . ?
Cu2 Cu4 2.7317(11) . ?
Cu2 N3 1.990(6) . ?
Cu3 Cu5 2.7219(11) 1_655 ?
Cu3 N5 1.991(6) . ?
Cu4 N4 1.982(5) . ?
Cu5 S2 2.2873(16) . ?
S1 C1 1.672(6) . ?
S2 C9 1.680(6) . ?
N1 C1 1.327(7) . ?
N1 C15 1.443(7) . ?
N1 C16 1.473(7) . ?
N2 C7 1.437(7) . ?
N2 C8 1.464(7) . ?
N2 C9 1.333(7) . ?
N3 C17 1.129(9) . ?
N4 C19 1.139(8) . ?
N5 C21 1.122(9) . ?
C1 C2 1.496(8) . ?
C2 C3 1.400(8) . ?
C2 C7 1.384(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.489(8) . ?
C10 C11 1.410(8) . ?
C10 C15 1.388(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.469(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.453(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.466(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
Cu1 I1 Cu5 61.29(2) . 1_655 ?
Cu3 I1 Cu1 67.21(3) . . ?
Cu3 I1 Cu5 60.90(3) . 1_655 ?
Cu1 I2 Cu2 69.22(3) . . ?
Cu5 I2 Cu1 63.19(3) 1_655 . ?
Cu5 I2 Cu2 99.07(3) 1_655 . ?
Cu2 I3 Cu1 66.20(2) . . ?
Cu2 I3 Cu4 59.92(2) . . ?
Cu3 I3 Cu1 64.31(2) . . ?
Cu3 I3 Cu2 99.61(3) . . ?
Cu3 I3 Cu4 72.11(3) . . ?
Cu4 I3 Cu1 100.48(2) . . ?
Cu4 I4 Cu2 62.94(3) . . ?
Cu3 I5 Cu5 60.82(3) . 1_655 ?
Cu4 I5 Cu3 74.86(3) . . ?
Cu4 I5 Cu5 100.36(3) . 1_655 ?
I1 Cu1 I3 105.67(3) . . ?
I1 Cu1 Cu2 140.41(3) . . ?
I1 Cu1 Cu3 56.34(2) . . ?
I1 Cu1 Cu5 60.70(2) . 1_655 ?
I2 Cu1 I1 113.53(3) . . ?
I2 Cu1 I3 107.47(3) . . ?
I2 Cu1 Cu2 55.73(2) . . ?
I2 Cu1 Cu3 103.58(3) . . ?
I2 Cu1 Cu5 57.20(2) . 1_655 ?
I3 Cu1 Cu2 55.00(2) . . ?
I3 Cu1 Cu3 55.43(2) . . ?
Cu3 Cu1 Cu2 87.38(3) . . ?
Cu5 Cu1 I3 101.61(3) 1_655 . ?
Cu5 Cu1 Cu2 87.67(3) 1_655 . ?
Cu5 Cu1 Cu3 57.26(3) 1_655 . ?
S1 Cu1 I1 125.31(5) . . ?
S1 Cu1 I2 111.17(5) . . ?
S1 Cu1 I3 89.01(4) . . ?
S1 Cu1 Cu2 91.17(5) . . ?
S1 Cu1 Cu3 136.57(5) . . ?
S1 Cu1 Cu5 166.07(6) . 1_655 ?
I2 Cu2 I3 110.39(3) . . ?
I2 Cu2 Cu1 55.04(2) . . ?
I2 Cu2 Cu4 107.28(3) . . ?
I3 Cu2 Cu1 58.79(2) . . ?
I3 Cu2 Cu4 61.14(3) . . ?
I4 Cu2 I2 111.28(3) . . ?
I4 Cu2 I3 112.77(3) . . ?
I4 Cu2 Cu1 147.96(3) . . ?
I4 Cu2 Cu4 57.44(3) . . ?
Cu4 Cu2 Cu1 96.51(3) . . ?
N3 Cu2 I2 114.37(16) . . ?
N3 Cu2 I3 100.17(17) . . ?
N3 Cu2 I4 107.43(16) . . ?
N3 Cu2 Cu1 104.56(17) . . ?
N3 Cu2 Cu4 138.24(16) . . ?
I1 Cu3 I3 110.06(3) . . ?
I1 Cu3 I5 117.32(3) . . ?
I1 Cu3 Cu1 56.45(2) . . ?
I1 Cu3 Cu5 60.98(3) . 1_655 ?
I3 Cu3 Cu1 60.25(2) . . ?
I3 Cu3 Cu5 105.97(3) . 1_655 ?
I5 Cu3 I3 106.08(3) . . ?
I5 Cu3 Cu1 106.62(3) . . ?
I5 Cu3 Cu5 60.76(3) . 1_655 ?
Cu5 Cu3 Cu1 57.84(3) 1_655 . ?
N5 Cu3 I1 112.82(19) . . ?
N5 Cu3 I3 102.03(17) . . ?
N5 Cu3 I5 107.25(18) . . ?
N5 Cu3 Cu1 145.12(17) . . ?
N5 Cu3 Cu5 151.67(17) . 1_655 ?
I4 Cu4 I3 112.74(3) . . ?
I4 Cu4 I5 117.04(3) . . ?
I4 Cu4 Cu2 59.62(3) . . ?
I5 Cu4 I3 104.74(3) . . ?
I5 Cu4 Cu2 107.28(3) . . ?
Cu2 Cu4 I3 58.93(3) . . ?
N4 Cu4 I3 98.04(17) . . ?
N4 Cu4 I4 113.04(18) . . ?
N4 Cu4 I5 109.30(17) . . ?
N4 Cu4 Cu2 140.83(16) . . ?
I1 Cu5 Cu1 58.00(2) 1_455 1_455 ?
I2 Cu5 I1 113.25(3) 1_455 1_455 ?
I2 Cu5 I5 108.89(3) 1_455 1_455 ?
I2 Cu5 Cu1 59.60(2) 1_455 1_455 ?
I2 Cu5 Cu3 111.61(3) 1_455 1_455 ?
I5 Cu5 I1 112.54(3) 1_455 1_455 ?
I5 Cu5 Cu1 110.36(3) 1_455 1_455 ?
I5 Cu5 Cu3 58.42(3) 1_455 1_455 ?
Cu3 Cu5 I1 58.13(3) 1_455 1_455 ?
Cu3 Cu5 Cu1 64.89(3) 1_455 1_455 ?
S2 Cu5 I1 95.57(5) . 1_455 ?
S2 Cu5 I2 127.34(5) . 1_455 ?
S2 Cu5 I5 98.05(5) . 1_455 ?
S2 Cu5 Cu1 146.65(5) . 1_455 ?
S2 Cu5 Cu3 121.05(5) . 1_455 ?
C1 S1 Cu1 114.9(2) . . ?
C9 S2 Cu5 109.8(2) . . ?
C1 N1 C15 122.2(5) . . ?
C1 N1 C16 120.6(5) . . ?
C15 N1 C16 117.1(5) . . ?
C7 N2 C8 116.5(5) . . ?
C9 N2 C7 121.4(5) . . ?
C9 N2 C8 121.8(5) . . ?
C17 N3 Cu2 173.3(6) . . ?
C19 N4 Cu4 165.1(6) . . ?
C21 N5 Cu3 173.3(6) . . ?
N1 C1 S1 122.5(4) . . ?
N1 C1 C2 116.5(5) . . ?
C2 C1 S1 121.0(4) . . ?
C3 C2 C1 120.8(5) . . ?
C7 C2 C1 119.8(5) . . ?
C7 C2 C3 119.5(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.7(6) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 N2 119.2(5) . . ?
C2 C7 C6 121.0(5) . . ?
C6 C7 N2 119.8(5) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 S2 121.6(4) . . ?
N2 C9 C10 118.0(5) . . ?
C10 C9 S2 120.4(4) . . ?
C11 C10 C9 117.7(5) . . ?
C15 C10 C9 123.3(5) . . ?
C15 C10 C11 119.0(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 N1 120.8(5) . . ?
C10 C15 C14 120.4(5) . . ?
C14 C15 N1 118.8(5) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 179.0(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 177.3(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 178.6(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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_9
_database_code_depnum_ccdc_archive 'CCDC 2013601'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 Br2 Cu2 N2 S2'
_chemical_formula_sum            'C28 H22 Br2 Cu2 N2 S2'
_chemical_formula_weight         737.49
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.6426(12)
_cell_length_b                   11.6334(14)
_cell_length_c                   12.1551(15)
_cell_angle_alpha                108.021(9)
_cell_angle_beta                 107.195(9)
_cell_angle_gamma                98.463(9)
_cell_volume                     1319.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.94
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    4.821
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_correction_T_min  0.2934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ₂-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12200
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.166
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5508
_reflns_number_total             6508
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area LANA 1.71.6.0 (STOE, 2017)'
_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         0.845
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.026
_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)+(0.0535P)²+0.0582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.02722(2) 0.80834(2) 0.22317(2) 0.01905(7) Uani 1 1 d . . . . .
Br2 Br -0.01606(2) 0.84772(2) 0.53443(2) 0.01487(6) Uani 1 1 d . . . . .
Cu1 Cu 0.90430(3) 0.91384(3) 0.35321(3) 0.02033(8) Uani 1 1 d . . . . .
Cu2 Cu 0.15002(3) 0.83259(3) 0.43058(3) 0.01833(8) Uani 1 1 d . . . . .
S1 S 0.68786(6) 0.90537(6) 0.25357(6) 0.01514(12) Uani 1 1 d . . . . .
S2 S 0.36633(6) 0.85125(6) 0.53116(6) 0.01900(13) Uani 1 1 d . . . . .
N1 N 0.4416(2) 0.77253(18) 0.21006(18) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.55958(19) 0.75762(18) 0.47110(18) 0.0119(4) Uani 1 1 d . . . . .
C1 C 0.5761(2) 0.7847(2) 0.2481(2) 0.0121(4) Uani 1 1 d . . . . .
C2 C 0.6247(2) 0.6856(2) 0.2886(2) 0.0124(4) Uani 1 1 d . . . . .
C3 C 0.6883(3) 0.6088(2) 0.2221(2) 0.0174(5) Uani 1 1 d . . . . .
H3 H 0.696994 0.617804 0.149466 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7386(3) 0.5196(2) 0.2623(3) 0.0204(5) Uani 1 1 d . . . . .
H4 H 0.780291 0.466712 0.216238 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7285(3) 0.5072(2) 0.3688(2) 0.0189(5) Uani 1 1 d . . . . .
H5 H 0.763413 0.445992 0.395700 0.023 Uiso 1 1 calc R . . . .
C6 C 0.6673(2) 0.5841(2) 0.4373(2) 0.0155(4) Uani 1 1 d . . . . .
H6 H 0.662476 0.577187 0.511896 0.019 Uiso 1 1 calc R . . . .
C7 C 0.6136(2) 0.6711(2) 0.3948(2) 0.0128(4) Uani 1 1 d . . . . .
C8 C 0.6611(2) 0.8533(2) 0.5886(2) 0.0142(4) Uani 1 1 d . . . . .
H8A H 0.631398 0.931659 0.605208 0.017 Uiso 1 1 calc R . . . .
H8B H 0.749312 0.871109 0.577320 0.017 Uiso 1 1 calc R . . . .
C9 C 0.6835(2) 0.8175(2) 0.7015(2) 0.0149(5) Uani 1 1 d . . . . .
C10 C 0.7941(3) 0.8915(2) 0.8083(3) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.855226 0.959181 0.807397 0.028 Uiso 1 1 calc R . . . .
C11 C 0.8165(3) 0.8677(3) 0.9169(2) 0.0271(6) Uani 1 1 d . . . . .
H11 H 0.892146 0.919428 0.989954 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7279(3) 0.7682(3) 0.9184(3) 0.0255(6) Uani 1 1 d . . . . .
H12 H 0.742071 0.752357 0.992655 0.031 Uiso 1 1 calc R . . . .
C13 C 0.6198(3) 0.6928(3) 0.8119(3) 0.0223(5) Uani 1 1 d . . . . .
H13 H 0.560767 0.623386 0.812320 0.027 Uiso 1 1 calc R . . . .
C14 C 0.5960(3) 0.7173(2) 0.7035(2) 0.0180(5) Uani 1 1 d . . . . .
H14 H 0.519966 0.665528 0.630844 0.022 Uiso 1 1 calc R . . . .
C15 C 0.4271(2) 0.7549(2) 0.4369(2) 0.0132(4) Uani 1 1 d . . . . .
C16 C 0.3340(2) 0.6608(2) 0.3136(2) 0.0137(4) Uani 1 1 d . . . . .
C17 C 0.2286(2) 0.5672(2) 0.3058(3) 0.0184(5) Uani 1 1 d . . . . .
H17 H 0.218134 0.562743 0.379411 0.022 Uiso 1 1 calc R . . . .
C18 C 0.1399(3) 0.4813(3) 0.1913(3) 0.0235(5) Uani 1 1 d . . . . .
H18 H 0.068247 0.418472 0.186622 0.028 Uiso 1 1 calc R . . . .
C19 C 0.1550(3) 0.4863(2) 0.0830(3) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.095184 0.425838 0.004670 0.027 Uiso 1 1 calc R . . . .
C20 C 0.2573(3) 0.5797(2) 0.0894(2) 0.0174(5) Uani 1 1 d . . . . .
H20 H 0.266716 0.584400 0.015416 0.021 Uiso 1 1 calc R . . . .
C21 C 0.3464(2) 0.6667(2) 0.2047(2) 0.0132(4) Uani 1 1 d . . . . .
C22 C 0.3781(2) 0.8685(2) 0.1752(2) 0.0139(4) Uani 1 1 d . . . . .
H22A H 0.446543 0.950762 0.217642 0.017 Uiso 1 1 calc R . . . .
H22B H 0.301845 0.875182 0.205609 0.017 Uiso 1 1 calc R . . . .
C23 C 0.3250(2) 0.8402(2) 0.0374(2) 0.0138(4) Uani 1 1 d . . . . .
C24 C 0.1844(2) 0.8126(2) -0.0274(2) 0.0179(5) Uani 1 1 d . . . . .
H24 H 0.122607 0.805878 0.014343 0.021 Uiso 1 1 calc R . . . .
C25 C 0.1350(3) 0.7952(2) -0.1528(2) 0.0203(5) Uani 1 1 d . . . . .
H25 H 0.039828 0.778065 -0.195995 0.024 Uiso 1 1 calc R . . . .
C26 C 0.2250(3) 0.8028(2) -0.2146(2) 0.0203(5) Uani 1 1 d . . . . .
H26 H 0.191467 0.789774 -0.300376 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3642(3) 0.8297(3) -0.1505(2) 0.0226(5) Uani 1 1 d . . . . .
H27 H 0.425756 0.835445 -0.192655 0.027 Uiso 1 1 calc R . . . .
C28 C 0.4140(3) 0.8481(2) -0.0262(2) 0.0188(5) Uani 1 1 d . . . . .
H28 H 0.509378 0.866190 0.016505 0.023 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
Br1 Cu1 2.4922(5) 1_455 ?
Br1 Cu2 2.3763(5) . ?
Br2 Cu1 2.5097(5) 1_455 ?
Br2 Cu1 2.5881(6) 2_676 ?
Br2 Cu2 2.4540(5) . ?
Cu1 Cu2 2.9053(5) 1_655 ?
Cu1 S1 2.2343(7) . ?
Cu2 S2 2.2059(7) . ?
S1 C1 1.672(2) . ?
S2 C15 1.686(2) . ?
N1 C1 1.338(3) . ?
N1 C21 1.446(3) . ?
N1 C22 1.492(3) . ?
N2 C7 1.453(3) . ?
N2 C8 1.482(3) . ?
N2 C15 1.340(3) . ?
C1 C2 1.488(3) . ?
C2 C3 1.402(3) . ?
C2 C7 1.388(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.378(4) . ?
C5 C6 1.396(3) . ?
C6 C7 1.392(3) . ?
C8 C9 1.517(3) . ?
C9 C10 1.385(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.374(4) . ?
C13 C14 1.392(4) . ?
C15 C16 1.488(3) . ?
C16 C17 1.403(3) . ?
C16 C21 1.390(3) . ?
C17 C18 1.383(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.387(4) . ?
C20 C21 1.393(3) . ?
C22 C23 1.509(3) . ?
C23 C24 1.403(3) . ?
C23 C28 1.398(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.390(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.379(4) . ?

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
Cu2 Br1 Cu1 73.231(16) . 1_455 ?
Cu1 Br2 Cu1 81.050(17) 1_455 2_676 ?
Cu2 Br2 Cu1 89.212(16) . 2_676 ?
Cu2 Br2 Cu1 71.639(14) . 1_455 ?
Br1 Cu1 Br2 112.069(17) 1_655 2_676 ?
Br1 Cu1 Br2 100.346(16) 1_655 1_655 ?
Br1 Cu1 Cu2 51.550(13) 1_655 1_655 ?
Br2 Cu1 Br2 98.951(18) 1_655 2_676 ?
Br2 Cu1 Cu2 53.289(12) 1_655 1_655 ?
Br2 Cu1 Cu2 97.053(18) 2_676 1_655 ?
S1 Cu1 Br1 116.58(2) . 1_655 ?
S1 Cu1 Br2 124.93(2) . 1_655 ?
S1 Cu1 Br2 102.72(2) . 2_676 ?
S1 Cu1 Cu2 160.03(2) . 1_655 ?
Br1 Cu2 Br2 105.350(16) . . ?
Br1 Cu2 Cu1 55.219(13) . 1_455 ?
Br2 Cu2 Cu1 55.072(13) . 1_455 ?
S2 Cu2 Br1 132.64(2) . . ?
S2 Cu2 Br2 121.92(2) . . ?
S2 Cu2 Cu1 157.26(2) . 1_455 ?
C1 S1 Cu1 113.11(8) . . ?
C15 S2 Cu2 109.64(8) . . ?
C1 N1 C21 122.12(19) . . ?
C1 N1 C22 123.3(2) . . ?
C21 N1 C22 114.54(18) . . ?
C7 N2 C8 115.91(18) . . ?
C15 N2 C7 122.8(2) . . ?
C15 N2 C8 121.26(19) . . ?
N1 C1 S1 122.93(18) . . ?
N1 C1 C2 116.9(2) . . ?
C2 C1 S1 120.14(16) . . ?
C3 C2 C1 119.8(2) . . ?
C7 C2 C1 121.1(2) . . ?
C7 C2 C3 119.0(2) . . ?
C4 C3 C2 120.1(2) . . ?
C5 C4 C3 120.4(2) . . ?
C4 C5 C6 120.4(2) . . ?
C7 C6 C5 119.0(2) . . ?
C2 C7 N2 119.6(2) . . ?
C2 C7 C6 121.1(2) . . ?
C6 C7 N2 118.9(2) . . ?
N2 C8 C9 115.1(2) . . ?
C10 C9 C8 117.8(2) . . ?
C10 C9 C14 119.1(2) . . ?
C14 C9 C8 123.1(2) . . ?
C9 C10 C11 120.7(3) . . ?
C12 C11 C10 119.8(3) . . ?
C13 C12 C11 119.7(3) . . ?
C12 C13 C14 120.6(3) . . ?
C13 C14 C9 120.1(2) . . ?
N2 C15 S2 121.60(18) . . ?
N2 C15 C16 117.5(2) . . ?
C16 C15 S2 120.90(17) . . ?
C17 C16 C15 120.1(2) . . ?
C21 C16 C15 121.0(2) . . ?
C21 C16 C17 118.9(2) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C19 120.3(3) . . ?
C20 C19 C18 120.0(2) . . ?
C19 C20 C21 119.7(2) . . ?
C16 C21 N1 119.7(2) . . ?
C16 C21 C20 120.8(2) . . ?
C20 C21 N1 119.2(2) . . ?
N1 C22 C23 113.95(19) . . ?
C24 C23 C22 119.8(2) . . ?
C28 C23 C22 121.1(2) . . ?
C28 C23 C24 118.9(2) . . ?
C25 C24 C23 120.2(2) . . ?
C26 C25 C24 120.0(2) . . ?
C27 C26 C25 119.7(2) . . ?
C28 C27 C26 120.6(2) . . ?
C27 C28 C23 120.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 169.52(16) . . . . ?
Cu1 S1 C1 C2 -9.4(2) . . . . ?
Cu2 S2 C15 N2 172.97(17) . . . . ?
Cu2 S2 C15 C16 -8.9(2) . . . . ?
S1 C1 C2 C3 -65.1(3) . . . . ?
S1 C1 C2 C7 112.0(2) . . . . ?
S2 C15 C16 C17 -60.5(3) . . . . ?
S2 C15 C16 C21 117.0(2) . . . . ?
N1 C1 C2 C3 115.9(2) . . . . ?
N1 C1 C2 C7 -67.0(3) . . . . ?
N1 C22 C23 C24 113.6(2) . . . . ?
N1 C22 C23 C28 -70.2(3) . . . . ?
N2 C8 C9 C10 168.1(2) . . . . ?
N2 C8 C9 C14 -14.2(3) . . . . ?
N2 C15 C16 C17 117.8(2) . . . . ?
N2 C15 C16 C21 -64.7(3) . . . . ?
C1 N1 C21 C16 76.0(3) . . . . ?
C1 N1 C21 C20 -111.4(3) . . . . ?
C1 N1 C22 C23 97.2(3) . . . . ?
C1 C2 C3 C4 177.5(2) . . . . ?
C1 C2 C7 N2 -2.9(3) . . . . ?
C1 C2 C7 C6 -175.6(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C2 C7 N2 174.2(2) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C5 C6 C7 N2 -175.2(2) . . . . ?
C5 C6 C7 C2 -2.5(4) . . . . ?
C7 N2 C8 C9 -93.1(2) . . . . ?
C7 N2 C15 S2 176.47(17) . . . . ?
C7 N2 C15 C16 -1.7(3) . . . . ?
C7 C2 C3 C4 0.2(4) . . . . ?
C8 N2 C7 C2 -104.3(2) . . . . ?
C8 N2 C7 C6 68.5(3) . . . . ?
C8 N2 C15 S2 -5.7(3) . . . . ?
C8 N2 C15 C16 176.1(2) . . . . ?
C8 C9 C10 C11 176.7(2) . . . . ?
C8 C9 C14 C13 -177.4(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C12 C13 C14 C9 1.2(4) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C15 N2 C7 C2 73.6(3) . . . . ?
C15 N2 C7 C6 -113.6(3) . . . . ?
C15 N2 C8 C9 88.9(3) . . . . ?
C15 C16 C17 C18 178.5(2) . . . . ?
C15 C16 C21 N1 -6.3(3) . . . . ?
C15 C16 C21 C20 -178.8(2) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C16 C21 N1 171.3(2) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C19 C20 C21 N1 -172.4(2) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C21 N1 C1 S1 179.31(17) . . . . ?
C21 N1 C1 C2 -1.7(3) . . . . ?
C21 N1 C22 C23 -85.4(2) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
C22 N1 C1 S1 -3.4(3) . . . . ?
C22 N1 C1 C2 175.5(2) . . . . ?
C22 N1 C21 C16 -101.5(2) . . . . ?
C22 N1 C21 C20 71.1(3) . . . . ?
C22 C23 C24 C25 175.4(2) . . . . ?
C22 C23 C28 C27 -175.9(2) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C28 C23 C24 C25 -0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_9                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?  
RESPONSE: One run was crushed because of lost of control reflections 
due to lost of calibration of the diffractometer. 
The data from the first run alone keep good quality, anyway.
No radical change is expected through remeasurement.    
;
# end Validation Reply Form
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2013599'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Cl4 Cu3 N4 S4, C2 H3 N'
_chemical_formula_sum            'C34 H31 Cl4 Cu3 N5 S4'
_chemical_formula_weight         970.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7179(9)
_cell_length_b                   16.8411(17)
_cell_length_c                   12.8872(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.018(8)
_cell_angle_gamma                90
_cell_volume                     1887.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    885
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.5046
_exptl_absorpt_correction_T_min  0.1046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26594
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.232
_diffrn_reflns_theta_min         1.993
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                9422
_reflns_number_total             10114
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_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         1.323
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.003(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         10114
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+1.3569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1017
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.21467(7) 0.44867(4) 0.30693(4) 0.01915(13) Uani 1 1 d . . . . .
Cu2 Cu -0.14244(7) 0.65765(3) -0.26056(4) 0.02029(13) Uani 1 1 d . . . . .
Cu3 Cu 0.39761(7) 0.30104(4) 0.18048(5) 0.01905(13) Uani 1 1 d . . . . .
Cl1 Cl 0.36926(14) 0.16587(7) 0.17133(9) 0.0223(2) Uani 1 1 d . . . . .
Cl2 Cl 0.59563(16) 0.29878(10) 0.08038(11) 0.0340(3) Uani 1 1 d . . . . .
Cl3 Cl 0.18425(14) 0.30307(7) 0.28088(9) 0.0195(2) Uani 1 1 d . . . . .
Cl4 Cl 0.42031(13) 0.43569(7) 0.20108(9) 0.0215(2) Uani 1 1 d . . . . .
S1 S 0.24272(13) 0.48113(8) 0.47447(9) 0.0192(2) Uani 1 1 d . . . . .
S2 S 0.80510(16) 0.63139(7) 0.56640(9) 0.0222(2) Uani 1 1 d . . . . .
S3 S -0.00410(13) 0.47530(7) 0.20539(9) 0.0190(2) Uani 1 1 d . . . . .
S4 S 0.08337(14) 0.62113(7) -0.18194(9) 0.0204(2) Uani 1 1 d . . . . .
N1 N 0.4634(4) 0.4796(2) 0.6253(3) 0.0162(7) Uani 1 1 d . . . . .
N2 N 0.6965(4) 0.5098(2) 0.4548(3) 0.0153(7) Uani 1 1 d . . . . .
N3 N -0.1094(4) 0.5958(2) 0.0928(3) 0.0164(7) Uani 1 1 d . . . . .
N4 N 0.2133(4) 0.6157(2) 0.0090(3) 0.0162(7) Uani 1 1 d . . . . .
C1 C 0.4158(5) 0.4541(3) 0.5306(3) 0.0146(7) Uani 1 1 d . . . . .
C2 C 0.5192(5) 0.3993(3) 0.4774(3) 0.0144(8) Uani 1 1 d . . . . .
C3 C 0.4778(5) 0.3198(3) 0.4598(3) 0.0171(8) Uani 1 1 d . . . . .
H3 H 0.386389 0.299324 0.485702 0.021 Uiso 1 1 calc R . . . .
C4 C 0.5714(6) 0.2711(3) 0.4041(4) 0.0204(9) Uani 1 1 d . . . . .
H4 H 0.543499 0.217087 0.392873 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7043(6) 0.2998(3) 0.3646(4) 0.0212(9) Uani 1 1 d . . . . .
H5 H 0.766198 0.265992 0.325870 0.025 Uiso 1 1 calc R . . . .
C6 C 0.7464(6) 0.3788(3) 0.3824(4) 0.0198(9) Uani 1 1 d . . . . .
H6 H 0.837513 0.399221 0.355996 0.024 Uiso 1 1 calc R . . . .
C7 C 0.6547(5) 0.4273(3) 0.4388(3) 0.0151(8) Uani 1 1 d . . . . .
C8 C 0.6855(6) 0.5620(3) 0.3628(4) 0.0217(9) Uani 1 1 d . . . . .
H8A H 0.634117 0.611580 0.379879 0.033 Uiso 1 1 calc GR . . . .
H8B H 0.626169 0.535327 0.305595 0.033 Uiso 1 1 calc GR . . . .
H8C H 0.789026 0.573784 0.341905 0.033 Uiso 1 1 calc GR . . . .
C9 C 0.7461(5) 0.5374(3) 0.5481(3) 0.0154(8) Uani 1 1 d . . . . .
C10 C 0.7464(5) 0.4825(3) 0.6380(3) 0.0145(8) Uani 1 1 d . . . . .
C11 C 0.8864(5) 0.4621(3) 0.6920(4) 0.0198(9) Uani 1 1 d . . . . .
H11 H 0.980646 0.479671 0.667143 0.024 Uiso 1 1 calc R . . . .
C12 C 0.8874(6) 0.4161(3) 0.7817(4) 0.0249(10) Uani 1 1 d . . . . .
H12 H 0.982458 0.400997 0.816608 0.030 Uiso 1 1 calc R . . . .
C13 C 0.7496(7) 0.3922(3) 0.8204(4) 0.0277(11) Uani 1 1 d . . . . .
H13 H 0.750705 0.362301 0.882936 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6102(6) 0.4123(3) 0.7675(4) 0.0229(10) Uani 1 1 d . . . . .
H14 H 0.516234 0.395693 0.793714 0.028 Uiso 1 1 calc R . . . .
C15 C 0.6084(5) 0.4562(3) 0.6768(3) 0.0157(8) Uani 1 1 d . . . . .
C16 C 0.3642(6) 0.5304(3) 0.6855(4) 0.0233(10) Uani 1 1 d . . . . .
H16A H 0.322502 0.573708 0.641282 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.424679 0.552509 0.745619 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.279407 0.498618 0.709565 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.0011(5) 0.5678(3) 0.1588(3) 0.0139(8) Uani 1 1 d . . . . .
C18 C 0.1355(5) 0.6197(3) 0.1884(3) 0.0145(8) Uani 1 1 d . . . . .
C19 C 0.1655(6) 0.6422(3) 0.2922(4) 0.0191(9) Uani 1 1 d . . . . .
H19 H 0.096596 0.627427 0.342759 0.023 Uiso 1 1 calc R . . . .
C20 C 0.2965(6) 0.6862(3) 0.3212(4) 0.0247(10) Uani 1 1 d . . . . .
H20 H 0.316030 0.702008 0.391633 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3989(6) 0.7072(3) 0.2483(4) 0.0237(10) Uani 1 1 d . . . . .
H21 H 0.488673 0.736819 0.269011 0.028 Uiso 1 1 calc R . . . .
C22 C 0.3702(5) 0.6850(3) 0.1447(4) 0.0195(9) Uani 1 1 d . . . . .
H22 H 0.439996 0.699159 0.094433 0.023 Uiso 1 1 calc R . . . .
C23 C 0.2381(5) 0.6419(3) 0.1157(3) 0.0151(8) Uani 1 1 d . . . . .
C24 C 0.3272(6) 0.5599(3) -0.0291(4) 0.0222(10) Uani 1 1 d . . . . .
H24A H 0.274897 0.521485 -0.076516 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.378763 0.531628 0.030056 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.403491 0.589373 -0.065973 0.033 Uiso 1 1 calc GR . . . .
C25 C 0.1021(5) 0.6461(3) -0.0558(3) 0.0160(8) Uani 1 1 d . . . . .
C26 C -0.0062(5) 0.7033(3) -0.0114(3) 0.0148(8) Uani 1 1 d . . . . .
C27 C -0.0099(5) 0.7823(3) -0.0445(3) 0.0174(8) Uani 1 1 d . . . . .
H27 H 0.060667 0.800521 -0.092065 0.021 Uiso 1 1 calc R . . . .
C28 C -0.1179(6) 0.8341(3) -0.0072(4) 0.0205(9) Uani 1 1 d . . . . .
H28 H -0.121077 0.887881 -0.029652 0.025 Uiso 1 1 calc R . . . .
C29 C -0.2209(6) 0.8076(3) 0.0628(4) 0.0229(9) Uani 1 1 d . . . . .
H29 H -0.295034 0.843134 0.087105 0.027 Uiso 1 1 calc R . . . .
C30 C -0.2162(5) 0.7297(3) 0.0971(4) 0.0197(9) Uani 1 1 d . . . . .
H30 H -0.285263 0.711775 0.145920 0.024 Uiso 1 1 calc R . . . .
C31 C -0.1093(5) 0.6782(3) 0.0594(3) 0.0162(8) Uani 1 1 d . . . . .
C32 C -0.2420(6) 0.5468(3) 0.0555(4) 0.0235(10) Uani 1 1 d . . . . .
H32A H -0.205351 0.498557 0.022623 0.035 Uiso 1 1 calc GR . . . .
H32B H -0.307424 0.576987 0.004693 0.035 Uiso 1 1 calc GR . . . .
H32C H -0.301503 0.532172 0.114403 0.035 Uiso 1 1 calc GR . . . .
N5 N -0.2577(6) 0.8188(4) 0.3156(4) 0.0391(13) Uani 1 1 d . . . . .
C33 C -0.1535(6) 0.8101(4) 0.3727(4) 0.0268(11) Uani 1 1 d . . . . .
C34 C -0.0220(7) 0.8001(4) 0.4481(5) 0.0307(11) Uani 1 1 d . . . . .
H34A H 0.070593 0.821076 0.418898 0.046 Uiso 1 1 calc GR . . . .
H34B H -0.007665 0.743574 0.463914 0.046 Uiso 1 1 calc GR . . . .
H34C H -0.040675 0.828993 0.511989 0.046 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
Cu1 Cl3 2.4867(14) . ?
Cu1 Cl4 2.3378(13) . ?
Cu1 S1 2.2240(13) . ?
Cu1 S3 2.2806(13) . ?
Cu2 Cl1 2.3601(13) 2 ?
Cu2 Cl3 2.4871(14) 2 ?
Cu2 S2 2.2880(13) 1_454 ?
Cu2 S4 2.2362(13) . ?
Cu3 Cl1 2.2920(14) . ?
Cu3 Cl2 2.2266(14) . ?
Cu3 Cl3 2.3393(13) . ?
Cu3 Cl4 2.2901(13) . ?
S1 C1 1.689(5) . ?
S2 C9 1.676(5) . ?
S3 C17 1.671(5) . ?
S4 C25 1.676(5) . ?
N1 C1 1.333(5) . ?
N1 C15 1.441(6) . ?
N1 C16 1.475(6) . ?
N2 C7 1.448(6) . ?
N2 C8 1.473(6) . ?
N2 C9 1.333(6) . ?
N3 C17 1.326(6) . ?
N3 C31 1.453(6) . ?
N3 C32 1.474(6) . ?
N4 C23 1.446(6) . ?
N4 C24 1.476(6) . ?
N4 C25 1.337(6) . ?
C1 C2 1.490(6) . ?
C2 C3 1.400(6) . ?
C2 C7 1.395(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.482(6) . ?
C10 C11 1.405(6) . ?
C10 C15 1.407(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.490(6) . ?
C18 C19 1.397(6) . ?
C18 C23 1.391(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.491(6) . ?
C26 C27 1.396(6) . ?
C26 C31 1.390(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N5 C33 1.138(8) . ?
C33 C34 1.459(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
Cl4 Cu1 Cl3 84.72(4) . . ?
S1 Cu1 Cl3 112.14(5) . . ?
S1 Cu1 Cl4 123.56(5) . . ?
S1 Cu1 S3 122.64(5) . . ?
S3 Cu1 Cl3 92.26(5) . . ?
S3 Cu1 Cl4 109.16(5) . . ?
Cl1 Cu2 Cl3 82.64(4) 2 2 ?
S2 Cu2 Cl1 111.66(5) 1_454 2 ?
S2 Cu2 Cl3 94.00(5) 1_454 2 ?
S4 Cu2 Cl1 122.44(5) . 2 ?
S4 Cu2 Cl3 115.88(5) . 2 ?
S4 Cu2 S2 119.86(5) . 1_454 ?
Cl1 Cu3 Cl3 87.47(5) . . ?
Cl2 Cu3 Cl1 92.20(6) . . ?
Cl2 Cu3 Cl3 178.17(6) . . ?
Cl2 Cu3 Cl4 91.14(6) . . ?
Cl4 Cu3 Cl1 176.02(5) . . ?
Cl4 Cu3 Cl3 89.26(4) . . ?
Cu3 Cl1 Cu2 97.13(5) . 2_545 ?
Cu1 Cl3 Cu2 177.05(6) . 2_545 ?
Cu3 Cl3 Cu1 90.44(4) . . ?
Cu3 Cl3 Cu2 92.50(4) . 2_545 ?
Cu3 Cl4 Cu1 95.55(5) . . ?
C1 S1 Cu1 112.56(15) . . ?
C9 S2 Cu2 110.99(16) . 1_656 ?
C17 S3 Cu1 110.30(16) . . ?
C25 S4 Cu2 113.15(16) . . ?
C1 N1 C15 122.7(4) . . ?
C1 N1 C16 120.8(4) . . ?
C15 N1 C16 116.4(4) . . ?
C7 N2 C8 117.2(4) . . ?
C9 N2 C7 121.7(4) . . ?
C9 N2 C8 121.1(4) . . ?
C17 N3 C31 121.0(4) . . ?
C17 N3 C32 121.8(4) . . ?
C31 N3 C32 117.1(4) . . ?
C23 N4 C24 116.8(4) . . ?
C25 N4 C23 122.1(4) . . ?
C25 N4 C24 120.8(4) . . ?
N1 C1 S1 121.1(3) . . ?
N1 C1 C2 117.5(4) . . ?
C2 C1 S1 121.4(3) . . ?
C3 C2 C1 120.6(4) . . ?
C7 C2 C1 120.6(4) . . ?
C7 C2 C3 118.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 N2 119.0(4) . . ?
C6 C7 N2 119.4(4) . . ?
C6 C7 C2 121.5(4) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 S2 122.3(4) . . ?
N2 C9 C10 118.0(4) . . ?
C10 C9 S2 119.7(3) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 C15 118.8(4) . . ?
C15 C10 C9 121.3(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 N1 119.6(4) . . ?
C14 C15 N1 119.6(4) . . ?
C14 C15 C10 120.7(4) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 S3 121.7(3) . . ?
N3 C17 C18 118.5(4) . . ?
C18 C17 S3 119.7(3) . . ?
C19 C18 C17 119.6(4) . . ?
C23 C18 C17 121.2(4) . . ?
C23 C18 C19 119.0(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 N4 119.9(4) . . ?
C22 C23 N4 118.7(4) . . ?
C22 C23 C18 121.3(4) . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 S4 121.8(3) . . ?
N4 C25 C26 117.3(4) . . ?
C26 C25 S4 120.9(3) . . ?
C27 C26 C25 120.0(4) . . ?
C31 C26 C25 120.8(4) . . ?
C31 C26 C27 119.2(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(5) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.1(4) . . ?
C31 C30 H30 120.4 . . ?
C26 C31 N3 119.9(4) . . ?
C30 C31 N3 118.6(4) . . ?
C30 C31 C26 121.4(4) . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 178.5(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Cu1 S1 C1 N1 169.0(3) . . . . ?
Cu1 S1 C1 C2 -12.5(4) . . . . ?
Cu1 S3 C17 N3 176.2(3) . . . . ?
Cu1 S3 C17 C18 -1.4(4) . . . . ?
Cu2 S2 C9 N2 174.3(3) 1_656 . . . ?
Cu2 S2 C9 C10 -4.9(4) 1_656 . . . ?
Cu2 S4 C25 N4 166.0(3) . . . . ?
Cu2 S4 C25 C26 -13.6(4) . . . . ?
S1 C1 C2 C3 -66.9(5) . . . . ?
S1 C1 C2 C7 109.4(4) . . . . ?
S2 C9 C10 C11 -64.1(5) . . . . ?
S2 C9 C10 C15 109.9(4) . . . . ?
S3 C17 C18 C19 -64.2(5) . . . . ?
S3 C17 C18 C23 111.3(4) . . . . ?
S4 C25 C26 C27 -65.2(5) . . . . ?
S4 C25 C26 C31 111.8(4) . . . . ?
N1 C1 C2 C3 111.7(5) . . . . ?
N1 C1 C2 C7 -72.1(5) . . . . ?
N2 C9 C10 C11 116.6(5) . . . . ?
N2 C9 C10 C15 -69.4(6) . . . . ?
N3 C17 C18 C19 118.1(5) . . . . ?
N3 C17 C18 C23 -66.4(6) . . . . ?
N4 C25 C26 C27 115.2(5) . . . . ?
N4 C25 C26 C31 -67.9(6) . . . . ?
C1 N1 C15 C10 68.2(6) . . . . ?
C1 N1 C15 C14 -115.8(5) . . . . ?
C1 C2 C3 C4 175.9(4) . . . . ?
C1 C2 C7 N2 2.4(6) . . . . ?
C1 C2 C7 C6 -175.1(4) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C2 C7 N2 178.7(4) . . . . ?
C3 C2 C7 C6 1.2(6) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C6 C7 N2 -178.4(4) . . . . ?
C5 C6 C7 C2 -0.9(7) . . . . ?
C7 N2 C9 S2 176.2(3) . . . . ?
C7 N2 C9 C10 -4.6(6) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C8 N2 C7 C2 -109.3(5) . . . . ?
C8 N2 C7 C6 68.2(6) . . . . ?
C8 N2 C9 S2 -2.4(6) . . . . ?
C8 N2 C9 C10 176.9(4) . . . . ?
C9 N2 C7 C2 72.0(6) . . . . ?
C9 N2 C7 C6 -110.4(5) . . . . ?
C9 C10 C11 C12 174.5(4) . . . . ?
C9 C10 C15 N1 3.2(6) . . . . ?
C9 C10 C15 C14 -172.8(4) . . . . ?
C10 C11 C12 C13 -2.1(8) . . . . ?
C11 C10 C15 N1 177.2(4) . . . . ?
C11 C10 C15 C14 1.2(7) . . . . ?
C11 C12 C13 C14 2.0(8) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 N1 -177.2(4) . . . . ?
C13 C14 C15 C10 -1.2(7) . . . . ?
C15 N1 C1 S1 178.4(3) . . . . ?
C15 N1 C1 C2 -0.2(6) . . . . ?
C15 C10 C11 C12 0.4(7) . . . . ?
C16 N1 C1 S1 2.0(6) . . . . ?
C16 N1 C1 C2 -176.6(4) . . . . ?
C16 N1 C15 C10 -115.3(5) . . . . ?
C16 N1 C15 C14 60.7(6) . . . . ?
C17 N3 C31 C26 74.3(5) . . . . ?
C17 N3 C31 C30 -107.6(5) . . . . ?
C17 C18 C19 C20 175.7(4) . . . . ?
C17 C18 C23 N4 1.2(6) . . . . ?
C17 C18 C23 C22 -174.8(4) . . . . ?
C18 C19 C20 C21 -0.8(8) . . . . ?
C19 C18 C23 N4 176.8(4) . . . . ?
C19 C18 C23 C22 0.7(7) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 N4 -176.9(4) . . . . ?
C21 C22 C23 C18 -0.8(7) . . . . ?
C23 N4 C25 S4 174.8(3) . . . . ?
C23 N4 C25 C26 -5.6(6) . . . . ?
C23 C18 C19 C20 0.1(7) . . . . ?
C24 N4 C23 C18 -113.4(5) . . . . ?
C24 N4 C23 C22 62.8(6) . . . . ?
C24 N4 C25 S4 1.5(6) . . . . ?
C24 N4 C25 C26 -178.8(4) . . . . ?
C25 N4 C23 C18 73.1(6) . . . . ?
C25 N4 C23 C22 -110.7(5) . . . . ?
C25 C26 C27 C28 176.2(4) . . . . ?
C25 C26 C31 N3 1.6(6) . . . . ?
C25 C26 C31 C30 -176.5(4) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C27 C26 C31 N3 178.6(4) . . . . ?
C27 C26 C31 C30 0.5(7) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C28 C29 C30 C31 -1.2(7) . . . . ?
C29 C30 C31 N3 -177.6(4) . . . . ?
C29 C30 C31 C26 0.5(7) . . . . ?
C31 N3 C17 S3 175.2(3) . . . . ?
C31 N3 C17 C18 -7.2(6) . . . . ?
C31 C26 C27 C28 -0.9(6) . . . . ?
C32 N3 C17 S3 -0.9(6) . . . . ?
C32 N3 C17 C18 176.7(4) . . . . ?
C32 N3 C31 C26 -109.5(5) . . . . ?
C32 N3 C31 C30 68.6(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_bdta
_database_code_depnum_ccdc_archive 'CCDC 2013603'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N2 S2'
_chemical_formula_sum            'C28 H22 N2 S2'
_chemical_formula_weight         450.59
_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'
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                   9.3720(3)
_cell_length_b                   14.5073(9)
_cell_length_c                   16.6745(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.533(3)
_cell_angle_gamma                90
_cell_volume                     2242.01(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10534
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      1.87
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.1733
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20437
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.870
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3451
_reflns_number_total             4270
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_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         0.530
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S1 S 0.40411(5) 0.30629(5) 0.55959(4) 0.0244(2) Uani 1 1 d . . . . .
S2 S 0.82215(6) 0.47184(5) 0.42256(4) 0.0248(2) Uani 1 1 d . . . . .
N1 N 0.61625(16) 0.25697(14) 0.47813(11) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.78920(17) 0.41777(15) 0.57182(11) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.8272(2) 0.39854(18) 0.49921(13) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.8701(2) 0.30090(18) 0.48733(13) 0.0169(5) Uani 1 1 d . . . . .
C3 C 1.0143(2) 0.2772(2) 0.48581(14) 0.0211(5) Uani 1 1 d . . . . .
H3 H 1.087916 0.322497 0.496229 0.025 Uiso 1 1 calc R . . . .
C4 C 1.0488(2) 0.1874(2) 0.46904(14) 0.0231(6) Uani 1 1 d . . . . .
H4 H 1.147053 0.171156 0.469488 0.028 Uiso 1 1 calc R . . . .
C5 C 0.9436(2) 0.12080(19) 0.45162(14) 0.0230(5) Uani 1 1 d . . . . .
H5 H 0.968848 0.060040 0.437785 0.028 Uiso 1 1 calc R . . . .
C6 C 0.7996(2) 0.14364(19) 0.45457(14) 0.0197(5) Uani 1 1 d . . . . .
H6 H 0.726082 0.098389 0.443223 0.024 Uiso 1 1 calc R . . . .
C7 C 0.76512(19) 0.23246(18) 0.47408(13) 0.0161(5) Uani 1 1 d . . . . .
C8 C 0.5196(2) 0.26583(19) 0.40063(13) 0.0182(5) Uani 1 1 d . . . . .
H8A H 0.578601 0.281797 0.358061 0.022 Uiso 1 1 calc R . . . .
H8B H 0.453164 0.318042 0.405063 0.022 Uiso 1 1 calc R . . . .
C9 C 0.4303(2) 0.18187(18) 0.37305(14) 0.0176(5) Uani 1 1 d . . . . .
C10 C 0.3688(2) 0.1787(2) 0.29159(14) 0.0233(6) Uani 1 1 d . . . . .
H10 H 0.389097 0.226182 0.255662 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2783(2) 0.1068(2) 0.26288(16) 0.0297(6) Uani 1 1 d . . . . .
H11 H 0.236106 0.105090 0.207466 0.036 Uiso 1 1 calc R . . . .
C12 C 0.2494(2) 0.0371(2) 0.31532(18) 0.0292(6) Uani 1 1 d . . . . .
H12 H 0.186372 -0.011958 0.295907 0.035 Uiso 1 1 calc R . . . .
C13 C 0.3121(2) 0.0390(2) 0.39548(17) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.292855 -0.009109 0.430997 0.031 Uiso 1 1 calc R . . . .
C14 C 0.4033(2) 0.11092(18) 0.42476(14) 0.0203(5) Uani 1 1 d . . . . .
H14 H 0.446976 0.111561 0.479937 0.024 Uiso 1 1 calc R . . . .
C15 C 0.5718(2) 0.27873(17) 0.54926(13) 0.0165(5) Uani 1 1 d . . . . .
C16 C 0.6850(2) 0.27862(19) 0.62223(14) 0.0173(5) Uani 1 1 d . . . . .
C17 C 0.6854(2) 0.21155(19) 0.68206(14) 0.0208(5) Uani 1 1 d . . . . .
H17 H 0.612699 0.165408 0.676585 0.025 Uiso 1 1 calc R . . . .
C18 C 0.7916(2) 0.2118(2) 0.74964(15) 0.0245(6) Uani 1 1 d . . . . .
H18 H 0.791853 0.165561 0.789998 0.029 Uiso 1 1 calc R . . . .
C19 C 0.8970(2) 0.2793(2) 0.75828(14) 0.0240(6) Uani 1 1 d . . . . .
H19 H 0.969944 0.278925 0.804372 0.029 Uiso 1 1 calc R . . . .
C20 C 0.8966(2) 0.3474(2) 0.69999(15) 0.0224(5) Uani 1 1 d . . . . .
H20 H 0.968486 0.394062 0.706222 0.027 Uiso 1 1 calc R . . . .
C21 C 0.7904(2) 0.34704(18) 0.63245(14) 0.0169(5) Uani 1 1 d . . . . .
C22 C 0.7277(3) 0.5096(2) 0.58549(16) 0.0278(6) Uani 1 1 d . . . . .
H22A H 0.625961 0.511128 0.558892 0.033 Uiso 1 1 calc R . . . .
H22B H 0.781144 0.556983 0.559280 0.033 Uiso 1 1 calc R . . . .
C23 C 0.7329(2) 0.53408(18) 0.67375(15) 0.0210(5) Uani 1 1 d . . . . .
C24 C 0.8472(2) 0.58458(19) 0.71462(16) 0.0245(6) Uani 1 1 d . . . . .
H24 H 0.923519 0.603205 0.686612 0.029 Uiso 1 1 calc R . . . .
C25 C 0.8517(2) 0.6081(2) 0.79507(16) 0.0278(6) Uani 1 1 d . . . . .
H25 H 0.931421 0.641811 0.822365 0.033 Uiso 1 1 calc R . . . .
C26 C 0.7392(2) 0.5824(2) 0.83605(16) 0.0295(6) Uani 1 1 d . . . . .
H26 H 0.740536 0.599052 0.891256 0.035 Uiso 1 1 calc R . . . .
C27 C 0.6251(2) 0.5322(2) 0.79551(17) 0.0278(6) Uani 1 1 d . . . . .
H27 H 0.548634 0.513848 0.823550 0.033 Uiso 1 1 calc R . . . .
C28 C 0.6206(2) 0.5086(2) 0.71543(16) 0.0241(6) Uani 1 1 d . . . . .
H28 H 0.540778 0.474821 0.688371 0.029 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
S1 C15 1.655(2) . ?
S2 C1 1.658(2) . ?
N1 C7 1.451(2) . ?
N1 C8 1.470(2) . ?
N1 C15 1.351(3) . ?
N2 C1 1.341(3) . ?
N2 C21 1.439(3) . ?
N2 C22 1.483(3) . ?
C1 C2 1.494(4) . ?
C2 C3 1.398(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.491(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.507(3) . ?
C23 C24 1.390(3) . ?
C23 C28 1.395(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(4) . ?
C28 H28 0.9500 . ?

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
C7 N1 C8 116.88(17) . . ?
C15 N1 C7 121.44(18) . . ?
C15 N1 C8 121.41(17) . . ?
C1 N2 C21 120.7(2) . . ?
C1 N2 C22 119.2(2) . . ?
C21 N2 C22 119.68(18) . . ?
N2 C1 S2 125.6(2) . . ?
N2 C1 C2 115.5(2) . . ?
C2 C1 S2 118.91(16) . . ?
C3 C2 C1 121.0(2) . . ?
C7 C2 C1 119.96(17) . . ?
C7 C2 C3 118.9(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.48(19) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 N1 118.7(2) . . ?
C6 C7 N1 120.0(2) . . ?
C6 C7 C2 121.28(18) . . ?
N1 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
N1 C8 C9 116.0(2) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C10 C9 C8 116.9(2) . . ?
C14 C9 C8 123.5(2) . . ?
C14 C9 C10 119.5(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.8(2) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N1 C15 S1 124.66(17) . . ?
N1 C15 C16 116.21(17) . . ?
C16 C15 S1 119.12(16) . . ?
C17 C16 C15 120.8(2) . . ?
C21 C16 C15 120.3(2) . . ?
C21 C16 C17 118.9(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 N2 119.38(19) . . ?
C20 C21 N2 119.8(2) . . ?
C20 C21 C16 120.8(2) . . ?
N2 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
N2 C22 C23 113.9(2) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 C28 118.6(2) . . ?
C28 C23 C22 120.4(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(2) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.1(2) . . ?
C27 C28 H28 119.9 . . ?

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
S1 C15 C16 C17 70.3(3) . . . . ?
S1 C15 C16 C21 -108.3(2) . . . . ?
S2 C1 C2 C3 75.4(3) . . . . ?
S2 C1 C2 C7 -101.8(2) . . . . ?
N1 C8 C9 C10 -162.98(19) . . . . ?
N1 C8 C9 C14 19.3(3) . . . . ?
N1 C15 C16 C17 -110.6(2) . . . . ?
N1 C15 C16 C21 70.8(3) . . . . ?
N2 C1 C2 C3 -107.5(2) . . . . ?
N2 C1 C2 C7 75.3(3) . . . . ?
N2 C22 C23 C24 93.8(3) . . . . ?
N2 C22 C23 C28 -88.1(3) . . . . ?
C1 N2 C21 C16 -72.1(3) . . . . ?
C1 N2 C21 C20 107.6(3) . . . . ?
C1 N2 C22 C23 -161.8(2) . . . . ?
C1 C2 C3 C4 -175.5(2) . . . . ?
C1 C2 C7 N1 -4.5(3) . . . . ?
C1 C2 C7 C6 173.2(2) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C3 C2 C7 N1 178.2(2) . . . . ?
C3 C2 C7 C6 -4.1(3) . . . . ?
C3 C4 C5 C6 -2.9(4) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 N1 -179.41(19) . . . . ?
C5 C6 C7 C2 2.9(3) . . . . ?
C7 N1 C8 C9 95.9(2) . . . . ?
C7 N1 C15 S1 -179.27(19) . . . . ?
C7 N1 C15 C16 1.7(3) . . . . ?
C7 C2 C3 C4 1.8(3) . . . . ?
C8 N1 C7 C2 104.0(2) . . . . ?
C8 N1 C7 C6 -73.7(3) . . . . ?
C8 N1 C15 S1 6.8(3) . . . . ?
C8 N1 C15 C16 -172.3(2) . . . . ?
C8 C9 C10 C11 -176.02(18) . . . . ?
C8 C9 C14 C13 175.76(19) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C9 C14 C13 -1.9(3) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C9 0.7(3) . . . . ?
C14 C9 C10 C11 1.8(3) . . . . ?
C15 N1 C7 C2 -70.2(3) . . . . ?
C15 N1 C7 C6 112.1(3) . . . . ?
C15 N1 C8 C9 -89.9(3) . . . . ?
C15 C16 C17 C18 179.7(2) . . . . ?
C15 C16 C21 N2 -0.1(3) . . . . ?
C15 C16 C21 C20 -179.7(2) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C16 C21 N2 -178.74(19) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 N2 179.8(2) . . . . ?
C19 C20 C21 C16 -0.5(3) . . . . ?
C21 N2 C1 S2 176.52(14) . . . . ?
C21 N2 C1 C2 -0.3(3) . . . . ?
C21 N2 C22 C23 26.1(3) . . . . ?
C21 C16 C17 C18 -1.6(3) . . . . ?
C22 N2 C1 S2 4.5(3) . . . . ?
C22 N2 C1 C2 -172.41(19) . . . . ?
C22 N2 C21 C16 100.0(3) . . . . ?
C22 N2 C21 C20 -80.4(2) . . . . ?
C22 C23 C24 C25 179.2(3) . . . . ?
C22 C23 C28 C27 -179.1(2) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C27 C28 C23 0.8(4) . . . . ?
C28 C23 C24 C25 1.0(4) . . . . ?

_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_10
_database_code_depnum_ccdc_archive 'CCDC 2013602'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Ag2 I2 N2 S2'
_chemical_formula_sum            'C16 H14 Ag2 I2 N2 S2'
_chemical_formula_weight         767.95
_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'
Ag Ag -0.8971 1.1015 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3327(8)
_cell_length_b                   11.2308(4)
_cell_length_c                   13.8158(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.542(5)
_cell_angle_gamma                90
_cell_volume                     2026.90(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33275
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.395
_exptl_absorpt_coefficient_mu    5.185
_exptl_absorpt_correction_T_max  0.8316
_exptl_absorpt_correction_T_min  0.2876
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24114
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.188
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4861
_reflns_number_total             5461
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_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         1.154
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+1.6160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0480
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.14221(2) 0.01282(2) 0.63152(2) 0.01744(4) Uani 1 1 d . . . . .
I2 I 0.15767(2) 0.16980(2) 0.33006(2) 0.02748(5) Uani 1 1 d . . . . .
Ag1 Ag 0.13918(2) 0.22029(2) 0.51858(2) 0.02119(5) Uani 1 1 d . . . . .
Ag2 Ag 0.08234(2) 0.96916(2) 0.42186(2) 0.02321(5) Uani 1 1 d . . . . .
S1 S 0.10400(4) 0.40860(5) 0.59887(4) 0.01656(11) Uani 1 1 d . . . . .
S2 S 0.09382(4) 0.76872(5) 0.33722(4) 0.01585(10) Uani 1 1 d . . . . .
N1 N 0.19058(14) 0.61990(15) 0.60269(13) 0.0128(3) Uani 1 1 d . . . . .
N2 N 0.20204(14) 0.57081(16) 0.37685(13) 0.0122(3) Uani 1 1 d . . . . .
C1 C 0.19272(17) 0.50630(18) 0.57675(15) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.27791(17) 0.46594(18) 0.52997(16) 0.0129(4) Uani 1 1 d . . . . .
C3 C 0.35346(18) 0.3915(2) 0.58235(17) 0.0179(4) Uani 1 1 d . . . . .
H3 H 0.352295 0.370932 0.648807 0.021 Uiso 1 1 calc R . . . .
C4 C 0.43026(19) 0.3475(2) 0.53787(19) 0.0226(5) Uani 1 1 d . . . . .
H4 H 0.482144 0.297825 0.574183 0.027 Uiso 1 1 calc R . . . .
C5 C 0.43140(19) 0.3758(2) 0.44063(19) 0.0215(5) Uani 1 1 d . . . . .
H5 H 0.483368 0.344198 0.410012 0.026 Uiso 1 1 calc R . . . .
C6 C 0.35697(18) 0.4503(2) 0.38746(17) 0.0177(4) Uani 1 1 d . . . . .
H6 H 0.357537 0.469337 0.320563 0.021 Uiso 1 1 calc R . . . .
C7 C 0.28162(16) 0.49677(18) 0.43330(16) 0.0125(4) Uani 1 1 d . . . . .
C8 C 0.13443(18) 0.5162(2) 0.29161(16) 0.0171(4) Uani 1 1 d . . . . .
H8A H 0.158719 0.435652 0.281465 0.026 Uiso 1 1 calc GR . . . .
H8B H 0.134793 0.564327 0.232522 0.026 Uiso 1 1 calc GR . . . .
H8C H 0.064620 0.512031 0.303871 0.026 Uiso 1 1 calc GR . . . .
C9 C 0.18885(16) 0.68417(18) 0.40030(15) 0.0117(4) Uani 1 1 d . . . . .
C10 C 0.26271(16) 0.73756(18) 0.48392(15) 0.0119(4) Uani 1 1 d . . . . .
C11 C 0.32801(17) 0.8276(2) 0.46444(17) 0.0167(4) Uani 1 1 d . . . . .
H11 H 0.327589 0.850944 0.398262 0.020 Uiso 1 1 calc R . . . .
C12 C 0.39357(18) 0.8830(2) 0.54209(18) 0.0199(5) Uani 1 1 d . . . . .
H12 H 0.438192 0.944091 0.528794 0.024 Uiso 1 1 calc R . . . .
C13 C 0.39446(18) 0.8498(2) 0.63880(18) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.439676 0.888113 0.691482 0.022 Uiso 1 1 calc R . . . .
C14 C 0.32947(17) 0.76085(19) 0.65886(16) 0.0156(4) Uani 1 1 d . . . . .
H14 H 0.329786 0.738136 0.725158 0.019 Uiso 1 1 calc R . . . .
C15 C 0.26396(16) 0.70524(18) 0.58134(16) 0.0122(4) Uani 1 1 d . . . . .
C16 C 0.11200(19) 0.6633(2) 0.65496(19) 0.0194(5) Uani 1 1 d . . . . .
H16A H 0.043950 0.643723 0.616556 0.029 Uiso 1 1 calc GR . . . .
H16B H 0.118253 0.749831 0.663179 0.029 Uiso 1 1 calc GR . . . .
H16C H 0.121387 0.625301 0.720008 0.029 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 Ag1 2.8001(2) . ?
I1 Ag2 2.9435(3) 3_566 ?
I1 Ag2 2.8884(3) 1_545 ?
I2 Ag1 2.7245(3) . ?
I2 Ag2 2.8643(3) 1_545 ?
Ag1 Ag2 3.1479(3) 1_545 ?
Ag1 S1 2.4761(6) . ?
Ag2 S2 2.5553(6) . ?
S1 C1 1.686(2) . ?
S2 C9 1.681(2) . ?
N1 C1 1.327(3) . ?
N1 C15 1.442(3) . ?
N1 C16 1.470(3) . ?
N2 C7 1.447(3) . ?
N2 C8 1.467(3) . ?
N2 C9 1.334(3) . ?
C1 C2 1.486(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.486(3) . ?
C10 C11 1.395(3) . ?
C10 C15 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
Ag1 I1 Ag2 67.178(7) . 1_545 ?
Ag1 I1 Ag2 84.415(8) . 3_566 ?
Ag2 I1 Ag2 72.381(9) 1_545 3_566 ?
Ag1 I2 Ag2 68.508(7) . 1_545 ?
I1 Ag1 Ag2 57.751(7) . 1_545 ?
I2 Ag1 I1 111.442(8) . . ?
I2 Ag1 Ag2 57.851(6) . 1_545 ?
S1 Ag1 I1 116.358(15) . . ?
S1 Ag1 I2 131.875(15) . . ?
S1 Ag1 Ag2 154.729(16) . 1_545 ?
I1 Ag2 I1 107.619(9) 1_565 3_566 ?
I1 Ag2 Ag1 55.073(6) 1_565 1_565 ?
I1 Ag2 Ag1 101.020(7) 3_566 1_565 ?
I2 Ag2 I1 105.316(8) 1_565 3_566 ?
I2 Ag2 I1 105.039(8) 1_565 1_565 ?
I2 Ag2 Ag1 53.639(6) 1_565 1_565 ?
S2 Ag2 I1 95.564(14) . 3_566 ?
S2 Ag2 I1 125.352(14) . 1_565 ?
S2 Ag2 I2 115.597(16) . 1_565 ?
S2 Ag2 Ag1 162.205(16) . 1_565 ?
C1 S1 Ag1 105.79(8) . . ?
C9 S2 Ag2 111.62(7) . . ?
C1 N1 C15 122.13(19) . . ?
C1 N1 C16 120.50(19) . . ?
C15 N1 C16 117.37(17) . . ?
C7 N2 C8 117.31(17) . . ?
C9 N2 C7 122.38(17) . . ?
C9 N2 C8 120.31(18) . . ?
N1 C1 S1 121.54(17) . . ?
N1 C1 C2 118.06(19) . . ?
C2 C1 S1 120.37(15) . . ?
C3 C2 C1 119.52(19) . . ?
C7 C2 C1 121.28(19) . . ?
C7 C2 C3 119.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(2) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 N2 119.85(19) . . ?
C2 C7 C6 120.8(2) . . ?
C6 C7 N2 119.23(19) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 S2 122.39(16) . . ?
N2 C9 C10 118.35(18) . . ?
C10 C9 S2 119.25(15) . . ?
C11 C10 C9 118.97(19) . . ?
C15 C10 C9 121.65(19) . . ?
C15 C10 C11 119.25(19) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(2) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 N1 119.62(18) . . ?
C14 C15 N1 119.30(19) . . ?
C14 C15 C10 120.9(2) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Ag1 S1 C1 N1 174.27(16) . . . . ?
Ag1 S1 C1 C2 -7.62(18) . . . . ?
Ag2 S2 C9 N2 171.99(16) . . . . ?
Ag2 S2 C9 C10 -9.43(19) . . . . ?
S1 C1 C2 C3 -68.7(3) . . . . ?
S1 C1 C2 C7 108.6(2) . . . . ?
S2 C9 C10 C11 -65.9(3) . . . . ?
S2 C9 C10 C15 110.0(2) . . . . ?
N1 C1 C2 C3 109.5(2) . . . . ?
N1 C1 C2 C7 -73.2(3) . . . . ?
N2 C9 C10 C11 112.7(2) . . . . ?
N2 C9 C10 C15 -71.3(3) . . . . ?
C1 N1 C15 C10 67.9(3) . . . . ?
C1 N1 C15 C14 -117.1(2) . . . . ?
C1 C2 C3 C4 176.3(2) . . . . ?
C1 C2 C7 N2 0.8(3) . . . . ?
C1 C2 C7 C6 -174.5(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C2 C7 N2 178.05(19) . . . . ?
C3 C2 C7 C6 2.7(3) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 N2 -177.8(2) . . . . ?
C5 C6 C7 C2 -2.4(3) . . . . ?
C7 N2 C9 S2 -177.74(16) . . . . ?
C7 N2 C9 C10 3.7(3) . . . . ?
C7 C2 C3 C4 -1.0(3) . . . . ?
C8 N2 C7 C2 -113.3(2) . . . . ?
C8 N2 C7 C6 62.1(3) . . . . ?
C8 N2 C9 S2 1.9(3) . . . . ?
C8 N2 C9 C10 -176.7(2) . . . . ?
C9 N2 C7 C2 66.3(3) . . . . ?
C9 N2 C7 C6 -118.2(2) . . . . ?
C9 C10 C11 C12 176.5(2) . . . . ?
C9 C10 C15 N1 -1.4(3) . . . . ?
C9 C10 C15 C14 -176.3(2) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C10 C15 N1 174.52(19) . . . . ?
C11 C10 C15 C14 -0.3(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 N1 -174.9(2) . . . . ?
C13 C14 C15 C10 0.0(3) . . . . ?
C15 N1 C1 S1 -177.92(15) . . . . ?
C15 N1 C1 C2 3.9(3) . . . . ?
C15 C10 C11 C12 0.4(3) . . . . ?
C16 N1 C1 S1 2.1(3) . . . . ?
C16 N1 C1 C2 -176.07(19) . . . . ?
C16 N1 C15 C10 -112.1(2) . . . . ?
C16 N1 C15 C14 62.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
