# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1895662'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru nanak Dev University  Amritsar
India
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H13 Cl Cu N4 S'
_chemical_formula_sum            'C14 H13 Cl Cu N4 S'
_chemical_formula_weight         368.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H13 N4 S Cl Cu'
_chemical_oxdiff_usercomment     "Lobana's JPL-251"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0086(9)
_cell_length_b                   8.3881(9)
_cell_length_c                   13.5011(9)
_cell_angle_alpha                93.465(7)
_cell_angle_beta                 94.684(8)
_cell_angle_gamma                110.405(11)
_cell_volume                     738.06(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4020
_cell_measurement_theta_min      5.6330
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    5.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4659
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.326
_diffrn_reflns_theta_min         3.299
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  62.00   1.00    1.00    --   35.48 -19.00  60.00   86
  2  ω     -4.00  71.00   1.00    1.00    --   35.48 -99.00   0.00   75
  3  ω     27.00  61.00   1.00    1.00    --   35.48 -99.00 -90.00   34
  4  ω     39.00 125.00   1.00    1.75    --  108.00 -30.00 -90.00   86
  5  ω    125.00 151.00   1.00    1.75    --  108.00  30.00 -30.00   26
  6  ω    138.00 175.00   1.00    1.75    --  108.00  61.00 -90.00   37
  7  ω    129.00 155.00   1.00    1.75    --  108.00  61.00-150.00   26
  8  ω    101.00 174.00   1.00    1.75    --  108.00  45.00-120.00   73
  9  ω     96.00 122.00   1.00    1.75    --  108.00  61.00-150.00   26
 10  ω     93.00 120.00   1.00    1.75    --  108.00  61.00 -90.00   27
 11  ω     87.00 121.00   1.00    1.75    --  108.00  30.00 -30.00   34
 12  ω     94.00 126.00   1.00    1.75    --  108.00 -61.00  90.00   32
 13  ω     83.00 110.00   1.00    1.75    --  108.00-111.00 120.00   27
 14  ω     73.00 108.00   1.00    1.75    --  108.00 -94.00  30.00   35
 15  ω     67.00 115.00   1.00    1.75    --  108.00-111.00 -60.00   48
 16  ω     65.00 132.00   1.00    1.75    --  108.00 -77.00 -90.00   67
 17  ω     58.00 126.00   1.00    1.75    --  108.00 -61.00-180.00   68
 18  ω     92.00 145.00   1.00    1.75    --  108.00  45.00-180.00   53
 19  ω     44.00 103.00   1.00    1.75    --  108.00 -94.00-180.00   59
 20  ω    -20.00  38.00   1.00    1.00    --   35.48 -57.00-120.00   58
 21  ω    -60.00  34.00   1.00    1.00    --  -33.50  77.00-180.00   94
 22  ω    -96.00  -7.00   1.00    1.00    --  -33.50 -77.00  60.00   89
 23  ω     38.00  76.00   1.00    1.75    --  108.00-111.00 120.00   38
 24  ω     38.00  67.00   1.00    1.75    --  108.00-111.00  90.00   29
 25  ω     46.00  88.00   1.00    1.75    --  108.00 -61.00  90.00   42
 26  ω     74.00 119.00   1.00    1.75    --  108.00 178.00  90.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, Oxford diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0790680000
_diffrn_orient_matrix_UB_12      0.1554656000
_diffrn_orient_matrix_UB_13      -0.0604697000
_diffrn_orient_matrix_UB_21      0.2194524000
_diffrn_orient_matrix_UB_22      -0.0002558000
_diffrn_orient_matrix_UB_23      0.0199777000
_diffrn_orient_matrix_UB_31      -0.0352226000
_diffrn_orient_matrix_UB_32      -0.1206501000
_diffrn_orient_matrix_UB_33      -0.0957356000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2141
_reflns_number_total             2792
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015b)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.012
_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)+(0.0565P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64361(9) 0.41637(6) 0.72889(4) 0.0414(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5497(2) 0.25949(13) 0.85403(8) 0.0724(4) Uani 1 1 d . . . . .
S1 S 0.59599(18) 0.20130(11) 0.60981(7) 0.0502(3) Uani 1 1 d . . . . .
N1 N 0.6674(5) 0.2531(4) 0.4232(2) 0.0436(7) Uani 1 1 d . . . . .
H1 H 0.6183 0.1434 0.4207 0.052 Uiso 1 1 calc R . . . .
N2 N 0.7417(5) 0.5016(4) 0.5263(2) 0.0401(7) Uani 1 1 d . . . . .
N3 N 0.7347(4) 0.5623(3) 0.6214(2) 0.0358(6) Uani 1 1 d . . . . .
N4 N 0.7126(5) 0.6476(4) 0.8054(2) 0.0405(7) Uani 1 1 d . . . . .
C1 C 0.6762(5) 0.3342(4) 0.5145(3) 0.0377(7) Uani 1 1 d . . . . .
C2 C 0.7998(5) 0.7257(4) 0.6439(3) 0.0381(7) Uani 1 1 d . . . . .
C3 C 0.7847(5) 0.7775(4) 0.7486(3) 0.0375(7) Uani 1 1 d . . . . .
C4 C 0.8391(6) 0.9462(5) 0.7869(3) 0.0466(9) Uani 1 1 d . . . . .
H4 H 0.8872 1.0344 0.7464 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8210(7) 0.9811(5) 0.8862(3) 0.0532(10) Uani 1 1 d . . . . .
H5 H 0.8576 1.0933 0.9139 0.064 Uiso 1 1 calc R . . . .
C6 C 0.7483(7) 0.8483(6) 0.9431(3) 0.0548(10) Uani 1 1 d . . . . .
H6 H 0.7362 0.8697 1.0103 0.066 Uiso 1 1 calc R . . . .
C7 C 0.6926(6) 0.6822(5) 0.9011(3) 0.0495(9) Uani 1 1 d . . . . .
H7 H 0.6401 0.5926 0.9401 0.059 Uiso 1 1 calc R . . . .
C8 C 0.7249(5) 0.3177(5) 0.3316(3) 0.0387(8) Uani 1 1 d . . . . .
C9 C 0.8027(6) 0.4909(5) 0.3170(3) 0.0500(10) Uani 1 1 d . . . . .
H9 H 0.8193 0.5735 0.3694 0.060 Uiso 1 1 calc R . . . .
C10 C 0.8545(7) 0.5379(6) 0.2241(3) 0.0576(11) Uani 1 1 d . . . . .
H10 H 0.9065 0.6534 0.2145 0.069 Uiso 1 1 calc R . . . .
C11 C 0.8314(7) 0.4190(6) 0.1450(3) 0.0563(11) Uani 1 1 d . . . . .
H11 H 0.8676 0.4533 0.0828 0.068 Uiso 1 1 calc R . . . .
C12 C 0.7532(7) 0.2467(6) 0.1597(3) 0.0535(10) Uani 1 1 d . . . . .
H12 H 0.7363 0.1643 0.1072 0.064 Uiso 1 1 calc R . . . .
C13 C 0.7008(6) 0.1982(5) 0.2522(3) 0.0459(9) Uani 1 1 d . . . . .
H13 H 0.6481 0.0826 0.2614 0.055 Uiso 1 1 calc R . . . .
C14 C 0.8839(7) 0.8530(5) 0.5724(3) 0.0491(9) Uani 1 1 d . . . . .
H14A H 0.8972 0.7953 0.5112 0.074 Uiso 1 1 calc GR . . . .
H14B H 1.0159 0.9317 0.6004 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.7930 0.9142 0.5594 0.074 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 Cl1 2.2058(10) . ?
Cu1 S1 2.2567(11) . ?
Cu1 N3 1.958(3) . ?
Cu1 N4 2.021(3) . ?
S1 C1 1.752(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.358(5) . ?
N1 C8 1.413(4) . ?
N2 N3 1.363(4) . ?
N2 C1 1.311(4) . ?
N3 C2 1.292(4) . ?
N4 C3 1.346(5) . ?
N4 C7 1.335(5) . ?
C2 C3 1.476(5) . ?
C2 C14 1.482(5) . ?
C3 C4 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(5) . ?
C8 C13 1.380(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 S1 97.78(4) . . ?
N3 Cu1 Cl1 177.80(9) . . ?
N3 Cu1 S1 84.03(8) . . ?
N3 Cu1 N4 80.65(12) . . ?
N4 Cu1 Cl1 97.53(9) . . ?
N4 Cu1 S1 164.67(9) . . ?
C1 S1 Cu1 95.23(12) . . ?
C1 N1 H1 114.4 . . ?
C1 N1 C8 131.1(3) . . ?
C8 N1 H1 114.4 . . ?
C1 N2 N3 112.3(3) . . ?
N2 N3 Cu1 123.8(2) . . ?
C2 N3 Cu1 117.4(2) . . ?
C2 N3 N2 118.7(3) . . ?
C3 N4 Cu1 112.7(2) . . ?
C7 N4 Cu1 128.2(3) . . ?
C7 N4 C3 119.2(3) . . ?
N1 C1 S1 115.7(3) . . ?
N2 C1 S1 124.6(3) . . ?
N2 C1 N1 119.8(3) . . ?
N3 C2 C3 114.2(3) . . ?
N3 C2 C14 123.9(3) . . ?
C3 C2 C14 121.9(3) . . ?
N4 C3 C2 115.0(3) . . ?
N4 C3 C4 121.6(3) . . ?
C4 C3 C2 123.4(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
N4 C7 C6 121.3(4) . . ?
N4 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 N1 124.6(3) . . ?
C13 C8 N1 116.3(3) . . ?
C13 C8 C9 119.0(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 N2 0.93 2.29 2.894(5) 121.7 .

_olex2_exptl_crystal_mounting_method 'polymer loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.971
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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 1895665'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru nanak Dev University  Amritsar
India
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 Br Cu N4 S'
_chemical_formula_sum            'C10 H13 Br Cu N4 S'
_chemical_formula_weight         364.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H11 N4 S Br Cu'
_chemical_oxdiff_usercomment     "Lobana's JPL-249"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   13.7061(5)
_cell_length_b                   14.2341(4)
_cell_length_c                   14.1240(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.471(4)
_cell_angle_gamma                90
_cell_volume                     2613.55(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3507
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1200
_cell_measurement_theta_min      4.5150
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    7.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10315
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.377
_diffrn_reflns_theta_min         4.533
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  34.00   1.00    1.96    --  -33.50  77.00 -30.00   80
  2  ω    -45.00  32.00   1.00    1.96    --  -33.50  37.00-120.00   77
  3  ω    -46.00  -8.00   1.00    1.96    --  -33.50  77.00  30.00   38
  4  ω    -97.00 -70.00   1.00    1.96    --  -33.50 178.00 -30.00   27
  5  ω     39.00  76.00   1.00    7.84    --  108.00 -30.00  90.00   37
  6  ω     90.00 129.00   1.00    7.84    --  108.00 -30.00  90.00   39
  7  ω     88.00 140.00   1.00    7.84    --  108.00  77.00 120.00   52
  8  ω    151.00 176.00   1.00    7.84    --  108.00  77.00 120.00   25
  9  ω     91.00 177.00   1.00    7.84    --  108.00  30.00 -90.00   86
 10  ω    142.00 168.00   1.00    7.84    --  108.00  30.00-150.00   26
 11  ω     91.00 120.00   1.00    7.84    --  108.00  30.00-150.00   29
 12  ω     71.00 115.00   1.00    7.84    --  108.00 -30.00-180.00   44
 13  ω     84.00 128.00   1.00    7.84    --  108.00 -77.00 -90.00   44
 14  ω     48.00  74.00   1.00    1.96    --   35.23 -99.00 -90.00   26
 15  ω     41.00 121.00   1.00    7.84    --  108.00 -61.00-150.00   80
 16  ω     41.00 116.00   1.00    7.84    --  108.00-111.00  60.00   75
 17  ω   -102.00 -14.00   1.00    1.96    --  -33.50 -37.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Rigaku-OxfordDiffracti0on
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1174542000
_diffrn_orient_matrix_UB_12      0.0126815000
_diffrn_orient_matrix_UB_13      0.0429049000
_diffrn_orient_matrix_UB_21      0.0077167000
_diffrn_orient_matrix_UB_22      -0.0022624000
_diffrn_orient_matrix_UB_23      -0.1064424000
_diffrn_orient_matrix_UB_31      -0.0137374000
_diffrn_orient_matrix_UB_32      0.1074897000
_diffrn_orient_matrix_UB_33      -0.0073401000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4113
_reflns_number_total             4977
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015b)'
_refine_diff_density_max         2.452
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.056
_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)+(0.0830P)²+0.9612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C8B(H8BA,H8BB)
2.b Aromatic/amide H refined with riding coordinates:
 N4A(H4A), C4A(H4AA), C5A(H5A), C6A(H6A), C7A(H7A), N4B(H4B), C4B(H4BA),
 C5B(H5B), C6B(H6B), C7B(H7B)
2.c Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C9B(H9BA,H9BB,H9BC), C10B(H10D,
 H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.20144(3) 0.32844(3) 0.20398(4) 0.04597(16) Uani 1 1 d . . . . .
Cu1A Cu 0.36933(4) 0.37098(4) 0.30802(4) 0.03176(16) Uani 1 1 d . . . . .
S1A S 0.34299(8) 0.52513(7) 0.30373(9) 0.0414(3) Uani 1 1 d . . . . .
N1A N 0.4273(3) 0.2413(2) 0.3443(3) 0.0351(7) Uani 1 1 d . . . . .
N2A N 0.5143(3) 0.4039(2) 0.3773(2) 0.0319(7) Uani 1 1 d . . . . .
N3A N 0.5486(3) 0.4945(2) 0.3900(3) 0.0351(7) Uani 1 1 d . . . . .
N4A N 0.4964(3) 0.6464(2) 0.3692(3) 0.0423(8) Uani 1 1 d . . . . .
H4A H 0.4481 0.6869 0.3463 0.051 Uiso 1 1 calc R . . . .
C1A C 0.4724(3) 0.5555(3) 0.3585(3) 0.0335(8) Uani 1 1 d . . . . .
C2A C 0.5780(3) 0.3360(3) 0.4088(3) 0.0327(8) Uani 1 1 d . . . . .
C3A C 0.5303(3) 0.2418(3) 0.3899(3) 0.0344(8) Uani 1 1 d . . . . .
C4A C 0.5852(4) 0.1587(3) 0.4152(4) 0.0458(10) Uani 1 1 d . . . . .
H4AA H 0.6561 0.1598 0.4461 0.055 Uiso 1 1 calc R . . . .
C5A C 0.5328(4) 0.0740(3) 0.3935(4) 0.0538(12) Uani 1 1 d . . . . .
H5A H 0.5685 0.0175 0.4090 0.065 Uiso 1 1 calc R . . . .
C6A C 0.4286(4) 0.0739(3) 0.3493(4) 0.0529(12) Uani 1 1 d . . . . .
H6A H 0.3921 0.0177 0.3358 0.063 Uiso 1 1 calc R . . . .
C7A C 0.3784(4) 0.1594(3) 0.3249(4) 0.0459(10) Uani 1 1 d . . . . .
H7A H 0.3076 0.1594 0.2937 0.055 Uiso 1 1 calc R . . . .
C8A C 0.6000(4) 0.6803(3) 0.4179(3) 0.0425(10) Uani 1 1 d . . . . .
H8AA H 0.6466 0.6523 0.3866 0.051 Uiso 1 1 calc R . . . .
H8AB H 0.6222 0.6617 0.4875 0.051 Uiso 1 1 calc R . . . .
C9A C 0.6040(5) 0.7860(4) 0.4105(5) 0.0611(14) Uani 1 1 d . . . . .
H9AA H 0.5809 0.8044 0.3415 0.092 Uiso 1 1 calc GR . . . .
H9AB H 0.6733 0.8072 0.4412 0.092 Uiso 1 1 calc GR . . . .
H9AC H 0.5601 0.8137 0.4440 0.092 Uiso 1 1 calc GR . . . .
C10A C 0.6891(3) 0.3494(3) 0.4620(4) 0.0443(10) Uani 1 1 d . . . . .
H10A H 0.7052 0.4152 0.4650 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.7286 0.3169 0.4271 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.7054 0.3249 0.5286 0.066 Uiso 1 1 calc GR . . . .
Br1B Br 0.80540(4) 0.49564(3) 0.27277(5) 0.05447(18) Uani 1 1 d . . . . .
Cu1B Cu 0.63249(4) 0.53711(4) 0.18526(4) 0.03121(16) Uani 1 1 d . . . . .
S1B S 0.66062(8) 0.69067(7) 0.17802(9) 0.0407(2) Uani 1 1 d . . . . .
N1B N 0.5725(3) 0.4076(2) 0.1587(2) 0.0325(7) Uani 1 1 d . . . . .
N2B N 0.4878(3) 0.5703(2) 0.1149(2) 0.0299(6) Uani 1 1 d . . . . .
N3B N 0.4546(3) 0.6603(2) 0.0954(3) 0.0366(7) Uani 1 1 d . . . . .
N4B N 0.5076(3) 0.8123(3) 0.1111(3) 0.0443(9) Uani 1 1 d . . . . .
H4B H 0.5571 0.8523 0.1264 0.053 Uiso 1 1 calc R . . . .
C1B C 0.5310(3) 0.7208(3) 0.1240(3) 0.0358(8) Uani 1 1 d . . . . .
C2B C 0.4230(3) 0.5020(3) 0.0892(3) 0.0315(8) Uani 1 1 d . . . . .
C3B C 0.4688(3) 0.4081(3) 0.1139(3) 0.0301(7) Uani 1 1 d . . . . .
C4B C 0.4136(3) 0.3249(3) 0.0932(3) 0.0382(9) Uani 1 1 d . . . . .
H4BA H 0.3427 0.3259 0.0628 0.046 Uiso 1 1 calc R . . . .
C5B C 0.4649(4) 0.2403(3) 0.1181(3) 0.0430(10) Uani 1 1 d . . . . .
H5B H 0.4288 0.1840 0.1044 0.052 Uiso 1 1 calc R . . . .
C6B C 0.5696(4) 0.2401(3) 0.1633(4) 0.0439(10) Uani 1 1 d . . . . .
H6B H 0.6054 0.1839 0.1809 0.053 Uiso 1 1 calc R . . . .
C7B C 0.6206(4) 0.3253(3) 0.1822(3) 0.0405(9) Uani 1 1 d . . . . .
H7B H 0.6915 0.3251 0.2126 0.049 Uiso 1 1 calc R . . . .
C8B C 0.4024(4) 0.8474(3) 0.0724(4) 0.0505(11) Uani 1 1 d . . . . .
H8BA H 0.3611 0.8187 0.1091 0.061 Uiso 1 1 calc R . . . .
H8BB H 0.3733 0.8296 0.0029 0.061 Uiso 1 1 calc R . . . .
C9B C 0.3983(6) 0.9509(4) 0.0812(6) 0.0770(19) Uani 1 1 d . . . . .
H9BA H 0.4443 0.9793 0.0505 0.115 Uiso 1 1 calc GR . . . .
H9BB H 0.4186 0.9682 0.1504 0.115 Uiso 1 1 calc GR . . . .
H9BC H 0.3295 0.9724 0.0484 0.115 Uiso 1 1 calc GR . . . .
C10B C 0.3107(3) 0.5156(3) 0.0388(3) 0.0419(9) Uani 1 1 d . . . . .
H10D H 0.2948 0.5815 0.0359 0.063 Uiso 1 1 calc GR . . . .
H10E H 0.2728 0.4835 0.0757 0.063 Uiso 1 1 calc GR . . . .
H10F H 0.2921 0.4907 -0.0277 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
Br1A Cu1A 2.3829(7) . ?
Cu1A S1A 2.2214(11) . ?
Cu1A N1A 2.010(3) . ?
Cu1A N2A 1.974(3) . ?
S1A C1A 1.750(4) . ?
N1A C3A 1.354(5) . ?
N1A C7A 1.330(6) . ?
N2A N3A 1.364(5) . ?
N2A C2A 1.285(5) . ?
N3A C1A 1.322(5) . ?
N4A H4A 0.8600 . ?
N4A C1A 1.331(5) . ?
N4A C8A 1.451(6) . ?
C2A C3A 1.478(5) . ?
C2A C10A 1.481(6) . ?
C3A C4A 1.387(6) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.388(7) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.366(8) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.387(7) . ?
C7A H7A 0.9300 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.511(7) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
Br1B Cu1B 2.3742(7) . ?
Cu1B S1B 2.2276(11) . ?
Cu1B N1B 2.004(3) . ?
Cu1B N2B 1.973(3) . ?
S1B C1B 1.750(4) . ?
N1B C3B 1.360(5) . ?
N1B C7B 1.334(5) . ?
N2B N3B 1.358(5) . ?
N2B C2B 1.289(5) . ?
N3B C1B 1.316(6) . ?
N4B H4B 0.8600 . ?
N4B C1B 1.340(6) . ?
N4B C8B 1.458(6) . ?
C2B C3B 1.471(5) . ?
C2B C10B 1.491(6) . ?
C3B C4B 1.386(6) . ?
C4B H4BA 0.9300 . ?
C4B C5B 1.381(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.373(7) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.382(6) . ?
C7B H7B 0.9300 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9B 1.482(7) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1A Cu1A Br1A 96.74(4) . . ?
N1A Cu1A Br1A 98.64(10) . . ?
N1A Cu1A S1A 164.03(10) . . ?
N2A Cu1A Br1A 171.92(10) . . ?
N2A Cu1A S1A 84.74(10) . . ?
N2A Cu1A N1A 80.64(14) . . ?
C1A S1A Cu1A 95.66(14) . . ?
C3A N1A Cu1A 112.7(3) . . ?
C7A N1A Cu1A 128.3(3) . . ?
C7A N1A C3A 118.9(4) . . ?
N3A N2A Cu1A 122.7(3) . . ?
C2A N2A Cu1A 117.4(3) . . ?
C2A N2A N3A 119.9(3) . . ?
C1A N3A N2A 112.0(3) . . ?
C1A N4A H4A 118.4 . . ?
C1A N4A C8A 123.1(4) . . ?
C8A N4A H4A 118.4 . . ?
N3A C1A S1A 124.6(3) . . ?
N3A C1A N4A 117.4(4) . . ?
N4A C1A S1A 118.0(3) . . ?
N2A C2A C3A 114.0(4) . . ?
N2A C2A C10A 123.7(4) . . ?
C3A C2A C10A 122.3(4) . . ?
N1A C3A C2A 115.2(4) . . ?
N1A C3A C4A 121.2(4) . . ?
C4A C3A C2A 123.6(4) . . ?
C3A C4A H4AA 120.5 . . ?
C3A C4A C5A 118.9(4) . . ?
C5A C4A H4AA 120.5 . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A C4A 119.7(4) . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A H6A 120.7 . . ?
C5A C6A C7A 118.5(4) . . ?
C7A C6A H6A 120.7 . . ?
N1A C7A C6A 122.7(4) . . ?
N1A C7A H7A 118.6 . . ?
C6A C7A H7A 118.6 . . ?
N4A C8A H8AA 109.6 . . ?
N4A C8A H8AB 109.6 . . ?
N4A C8A C9A 110.5(4) . . ?
H8AA C8A H8AB 108.1 . . ?
C9A C8A H8AA 109.6 . . ?
C9A C8A H8AB 109.6 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C2A C10A H10A 109.5 . . ?
C2A C10A H10B 109.5 . . ?
C2A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
S1B Cu1B Br1B 96.26(4) . . ?
N1B Cu1B Br1B 98.70(10) . . ?
N1B Cu1B S1B 163.81(10) . . ?
N2B Cu1B Br1B 178.74(10) . . ?
N2B Cu1B S1B 84.42(10) . . ?
N2B Cu1B N1B 80.74(13) . . ?
C1B S1B Cu1B 95.36(14) . . ?
C3B N1B Cu1B 112.9(3) . . ?
C7B N1B Cu1B 128.4(3) . . ?
C7B N1B C3B 118.7(4) . . ?
N3B N2B Cu1B 123.2(3) . . ?
C2B N2B Cu1B 117.0(3) . . ?
C2B N2B N3B 119.8(3) . . ?
C1B N3B N2B 111.8(3) . . ?
C1B N4B H4B 118.3 . . ?
C1B N4B C8B 123.4(4) . . ?
C8B N4B H4B 118.3 . . ?
N3B C1B S1B 125.0(3) . . ?
N3B C1B N4B 117.4(4) . . ?
N4B C1B S1B 117.6(3) . . ?
N2B C2B C3B 114.5(3) . . ?
N2B C2B C10B 123.5(4) . . ?
C3B C2B C10B 122.0(4) . . ?
N1B C3B C2B 114.8(3) . . ?
N1B C3B C4B 120.9(4) . . ?
C4B C3B C2B 124.3(4) . . ?
C3B C4B H4BA 120.3 . . ?
C5B C4B C3B 119.4(4) . . ?
C5B C4B H4BA 120.3 . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B C4B 119.5(4) . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B H6B 120.7 . . ?
C5B C6B C7B 118.6(4) . . ?
C7B C6B H6B 120.7 . . ?
N1B C7B C6B 122.9(4) . . ?
N1B C7B H7B 118.6 . . ?
C6B C7B H7B 118.6 . . ?
N4B C8B H8BA 109.3 . . ?
N4B C8B H8BB 109.3 . . ?
N4B C8B C9B 111.7(5) . . ?
H8BA C8B H8BB 108.0 . . ?
C9B C8B H8BA 109.3 . . ?
C9B C8B H8BB 109.3 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C2B C10B H10D 109.5 . . ?
C2B C10B H10E 109.5 . . ?
C2B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7A H7A Br1A 0.93 2.89 3.459(5) 120.9 .
C7B H7B Br1B 0.93 2.86 3.446(5) 121.8 .

_olex2_exptl_crystal_mounting_method 'Polymer Loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.420
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# 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 1895666'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru nanak Dev University  Amritsar
India
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2017-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H9 Cu I N4 S'
_chemical_formula_sum            'C8 H9 Cu I N4 S'
_chemical_formula_weight         383.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H9 N4 S Cu I'
_chemical_oxdiff_usercomment     "Lobana's JPL-244"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   18.7866(8)
_cell_length_b                   7.9389(3)
_cell_length_c                   17.1374(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.104(5)
_cell_angle_gamma                90
_cell_volume                     2295.24(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2626
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4210
_cell_measurement_theta_min      5.1520
_shelx_estimated_absorpt_T_max   0.151
_shelx_estimated_absorpt_T_min   0.058
_exptl_absorpt_coefficient_mu    25.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8635
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.323
_diffrn_reflns_theta_min         5.163
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  73.00   1.00    1.91    --   35.36  57.00 -60.00   54
  2  ω    102.00 170.00   1.00    7.63    --  108.00  61.00-120.00   68
  3  ω     88.00 176.00   1.00    7.63    --  108.00  30.00-150.00   88
  4  ω     75.00 129.00   1.00    7.63    --  108.00 -30.00  30.00   54
  5  ω     56.00  82.00   1.00    7.63    --  108.00-111.00  90.00   26
  6  ω     39.00  97.00   1.00    7.63    --  108.00 -94.00 120.00   58
  7  ω     47.00 123.00   1.00    7.63    --  108.00 -45.00 150.00   76
  8  ω    114.00 170.00   1.00    7.63    --  108.00 111.00 120.00   56
  9  ω     62.00  88.00   1.00    1.91    --   35.36 178.00  30.00   26
 10  ω     62.00 108.00   1.00    1.91    --   35.36 178.00-180.00   46
 11  ω    -64.00 -15.00   1.00    1.91    --  -33.50 -37.00  30.00   49
 12  ω    -77.00 -17.00   1.00    1.91    --  -33.50 -57.00 -30.00   60
 13  ω     45.00  73.00   1.00    1.91    --   35.36 -99.00-180.00   28
 14  ω     42.00 104.00   1.00    7.63    --  108.00 -94.00-180.00   62
 15  ω     66.00  92.00   1.00    7.63    --  108.00 -94.00-120.00   26
 16  ω   -104.00 -39.00   1.00    1.91    --  -33.50 -19.00 -90.00   65
 17  ω   -102.00 -77.00   1.00    1.91    --  -33.50 178.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, Oxford diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096776000
_diffrn_orient_matrix_UB_12      0.1905551000
_diffrn_orient_matrix_UB_13      0.0092387000
_diffrn_orient_matrix_UB_21      0.0888597000
_diffrn_orient_matrix_UB_22      0.0134743000
_diffrn_orient_matrix_UB_23      0.0626054000
_diffrn_orient_matrix_UB_31      0.0187076000
_diffrn_orient_matrix_UB_32      0.0337698000
_diffrn_orient_matrix_UB_33      -0.0775900000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3361
_reflns_number_total             4373
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015b)'
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.037
_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)+(0.1034P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N4A(H4AA,H4AB)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B)
2.c X=CH2 refined with riding coordinates:
 N4B(H4BA,H4BB)
2.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1A I 0.66512(4) 0.72329(11) 0.41554(4) 0.0401(2) Uani 1 1 d . . . . .
Cu1A Cu 0.54134(8) 0.69596(19) 0.44264(8) 0.0280(3) Uani 1 1 d . . . . .
S1A S 0.47596(13) 0.5470(4) 0.32293(14) 0.0339(5) Uani 1 1 d . . . . .
N1A N 0.4411(4) 0.6864(11) 0.4541(5) 0.0272(16) Uani 1 1 d . . . . .
N2A N 0.3747(5) 0.6074(13) 0.3952(5) 0.0330(18) Uani 1 1 d . . . . .
N3A N 0.5760(5) 0.8251(12) 0.5540(5) 0.0311(17) Uani 1 1 d . . . . .
N4A N 0.3247(5) 0.4726(16) 0.2647(6) 0.051(3) Uani 1 1 d . . . . .
H4AA H 0.3411 0.3998 0.2388 0.061 Uiso 1 1 d GR . . . .
H4AB H 0.2950 0.4219 0.2842 0.061 Uiso 1 1 d GR . . . .
C1A C 0.4400(6) 0.7642(13) 0.5193(6) 0.031(2) Uani 1 1 d . . . . .
C2A C 0.5166(6) 0.8447(13) 0.5775(5) 0.0292(19) Uani 1 1 d . . . . .
C3A C 0.5276(7) 0.9360(14) 0.6505(6) 0.038(2) Uani 1 1 d . . . . .
H3A H 0.4862 0.9496 0.6658 0.046 Uiso 1 1 calc R . . . .
C4A C 0.6012(7) 1.0069(16) 0.7008(6) 0.043(3) Uani 1 1 d . . . . .
H4A H 0.6095 1.0684 0.7502 0.052 Uiso 1 1 calc R . . . .
C5A C 0.6626(7) 0.9859(17) 0.6769(7) 0.045(3) Uani 1 1 d . . . . .
H5A H 0.7120 1.0346 0.7090 0.054 Uiso 1 1 calc R . . . .
C6A C 0.6473(6) 0.8898(15) 0.6037(6) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.6884 0.8696 0.5886 0.043 Uiso 1 1 calc R . . . .
C7A C 0.3868(6) 0.5428(14) 0.3305(6) 0.033(2) Uani 1 1 d . . . . .
C8A C 0.3689(7) 0.7732(16) 0.5381(8) 0.043(3) Uani 1 1 d . . . . .
H8AA H 0.3213 0.7652 0.4847 0.065 Uiso 1 1 calc GR . . . .
H8AB H 0.3694 0.8783 0.5660 0.065 Uiso 1 1 calc GR . . . .
H8AC H 0.3708 0.6818 0.5757 0.065 Uiso 1 1 calc GR . . . .
I1B I -0.14733(4) 0.46568(11) 0.13758(5) 0.0458(2) Uani 1 1 d . . . . .
Cu1B Cu -0.01197(8) 0.5681(2) 0.15706(8) 0.0334(4) Uani 1 1 d . . . . .
S1B S 0.05289(14) 0.4502(4) 0.28788(16) 0.0398(6) Uani 1 1 d . . . . .
N1B N 0.0948(4) 0.6207(11) 0.1677(5) 0.0297(17) Uani 1 1 d . . . . .
N2B N 0.1617(5) 0.5797(13) 0.2394(5) 0.0335(18) Uani 1 1 d . . . . .
N3B N -0.0417(5) 0.6819(12) 0.0407(5) 0.0318(17) Uani 1 1 d . . . . .
N4B N 0.2092(6) 0.4718(15) 0.3758(6) 0.048(2) Uani 1 1 d . . . . .
H4BA H 0.2561 0.4992 0.3835 0.058 Uiso 1 1 calc R . . . .
H4BB H 0.2024 0.4233 0.4170 0.058 Uiso 1 1 calc R . . . .
C1B C 0.0993(6) 0.6959(15) 0.1031(6) 0.035(2) Uani 1 1 d . . . . .
C2B C 0.0221(6) 0.7265(14) 0.0288(6) 0.032(2) Uani 1 1 d . . . . .
C3B C 0.0136(7) 0.8032(17) -0.0471(7) 0.044(3) Uani 1 1 d . . . . .
H3B H 0.0579 0.8384 -0.0535 0.053 Uiso 1 1 calc R . . . .
C4B C -0.0621(8) 0.8274(18) -0.1140(7) 0.049(3) Uani 1 1 d . . . . .
H4B H -0.0691 0.8771 -0.1660 0.058 Uiso 1 1 calc R . . . .
C5B C -0.1265(8) 0.7765(17) -0.1017(7) 0.051(3) Uani 1 1 d . . . . .
H5B H -0.1775 0.7927 -0.1454 0.061 Uiso 1 1 calc R . . . .
C6B C -0.1154(6) 0.7005(19) -0.0234(7) 0.046(3) Uani 1 1 d . . . . .
H6B H -0.1588 0.6630 -0.0158 0.056 Uiso 1 1 calc R . . . .
C7B C 0.1467(6) 0.5045(15) 0.3000(6) 0.036(2) Uani 1 1 d . . . . .
C8B C 0.1746(7) 0.7454(18) 0.1023(8) 0.050(3) Uani 1 1 d . . . . .
H8BA H 0.2177 0.7203 0.1577 0.074 Uiso 1 1 calc GR . . . .
H8BB H 0.1738 0.8640 0.0911 0.074 Uiso 1 1 calc GR . . . .
H8BC H 0.1812 0.6841 0.0577 0.074 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
I1A Cu1A 2.5730(14) . ?
Cu1A S1A 2.213(3) . ?
Cu1A N1A 1.978(8) . ?
Cu1A N3A 2.006(8) . ?
S1A C7A 1.736(10) . ?
N1A N2A 1.365(11) . ?
N1A C1A 1.285(13) . ?
N2A C7A 1.328(13) . ?
N3A C2A 1.352(12) . ?
N3A C6A 1.333(14) . ?
N4A H4AA 0.8645 . ?
N4A H4AB 0.8647 . ?
N4A C7A 1.337(13) . ?
C1A C2A 1.487(14) . ?
C1A C8A 1.507(13) . ?
C2A C3A 1.381(14) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.386(17) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.393(18) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.387(16) . ?
C6A H6A 0.9300 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
I1B Cu1B 2.5481(15) . ?
Cu1B S1B 2.232(3) . ?
Cu1B N1B 1.977(8) . ?
Cu1B N3B 2.031(8) . ?
S1B C7B 1.736(11) . ?
N1B N2B 1.356(10) . ?
N1B C1B 1.293(14) . ?
N2B C7B 1.331(14) . ?
N3B C2B 1.349(13) . ?
N3B C6B 1.344(13) . ?
N4B H4BA 0.8600 . ?
N4B H4BB 0.8600 . ?
N4B C7B 1.338(13) . ?
C1B C2B 1.469(13) . ?
C1B C8B 1.473(15) . ?
C2B C3B 1.380(15) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.393(17) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.38(2) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.400(17) . ?
C6B H6B 0.9300 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1A Cu1A I1A 93.14(7) . . ?
N1A Cu1A I1A 175.0(2) . . ?
N1A Cu1A S1A 84.7(2) . . ?
N1A Cu1A N3A 81.4(3) . . ?
N3A Cu1A I1A 100.8(2) . . ?
N3A Cu1A S1A 166.0(3) . . ?
C7A S1A Cu1A 95.8(3) . . ?
N2A N1A Cu1A 123.0(6) . . ?
C1A N1A Cu1A 116.6(7) . . ?
C1A N1A N2A 120.3(8) . . ?
C7A N2A N1A 111.0(8) . . ?
C2A N3A Cu1A 112.2(6) . . ?
C6A N3A Cu1A 128.3(7) . . ?
C6A N3A C2A 119.6(8) . . ?
H4AA N4A H4AB 109.0 . . ?
C7A N4A H4AA 109.5 . . ?
C7A N4A H4AB 110.0 . . ?
N1A C1A C2A 114.1(9) . . ?
N1A C1A C8A 124.3(10) . . ?
C2A C1A C8A 121.6(9) . . ?
N3A C2A C1A 115.7(8) . . ?
N3A C2A C3A 121.1(9) . . ?
C3A C2A C1A 123.2(9) . . ?
C2A C3A H3A 120.4 . . ?
C2A C3A C4A 119.1(10) . . ?
C4A C3A H3A 120.4 . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C5A 119.8(10) . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A H5A 121.2 . . ?
C6A C5A C4A 117.6(10) . . ?
C6A C5A H5A 121.2 . . ?
N3A C6A C5A 122.7(10) . . ?
N3A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
N2A C7A S1A 125.5(8) . . ?
N2A C7A N4A 117.2(9) . . ?
N4A C7A S1A 117.3(8) . . ?
C1A C8A H8AA 109.5 . . ?
C1A C8A H8AB 109.5 . . ?
C1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
S1B Cu1B I1B 94.02(8) . . ?
N1B Cu1B I1B 173.2(3) . . ?
N1B Cu1B S1B 85.0(2) . . ?
N1B Cu1B N3B 80.0(3) . . ?
N3B Cu1B I1B 100.7(2) . . ?
N3B Cu1B S1B 164.9(2) . . ?
C7B S1B Cu1B 95.3(4) . . ?
N2B N1B Cu1B 122.1(6) . . ?
C1B N1B Cu1B 117.7(6) . . ?
C1B N1B N2B 120.2(8) . . ?
C7B N2B N1B 112.7(8) . . ?
C2B N3B Cu1B 112.8(6) . . ?
C6B N3B Cu1B 126.3(7) . . ?
C6B N3B C2B 120.7(9) . . ?
H4BA N4B H4BB 120.0 . . ?
C7B N4B H4BA 120.0 . . ?
C7B N4B H4BB 120.0 . . ?
N1B C1B C2B 114.0(9) . . ?
N1B C1B C8B 123.7(9) . . ?
C2B C1B C8B 122.3(10) . . ?
N3B C2B C1B 115.4(9) . . ?
N3B C2B C3B 121.1(9) . . ?
C3B C2B C1B 123.4(10) . . ?
C2B C3B H3B 120.3 . . ?
C2B C3B C4B 119.3(11) . . ?
C4B C3B H3B 120.3 . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B C3B 118.7(11) . . ?
C5B C4B H4B 120.6 . . ?
C4B C5B H5B 119.9 . . ?
C4B C5B C6B 120.2(11) . . ?
C6B C5B H5B 119.9 . . ?
N3B C6B C5B 119.8(11) . . ?
N3B C6B H6B 120.1 . . ?
C5B C6B H6B 120.1 . . ?
N2B C7B S1B 124.7(7) . . ?
N2B C7B N4B 116.7(10) . . ?
N4B C7B S1B 118.6(9) . . ?
C1B C8B H8BA 109.5 . . ?
C1B C8B H8BB 109.5 . . ?
C1B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4A H4AB N4B 0.86 2.73 3.460(14) 143.0 .
C3A H3A S1A 0.93 2.78 3.494(9) 134.1 4_576
N4B H4BA N2A 0.86 2.31 3.168(13) 172.2 .
N4B H4BA N4A 0.86 2.86 3.460(14) 128.8 .

_olex2_exptl_crystal_mounting_method 'POLYMER LOOP'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 10.199
_oxdiff_exptl_absorpt_empirical_full_min 0.351
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1895664'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru nanak Dev University  Amritsar
India
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H11 Br Cu N4 S'
_chemical_formula_sum            'C9 H11 Br Cu N4 S'
_chemical_formula_weight         350.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H11 N4 S Cu Br'
_chemical_oxdiff_usercomment     "Lobana's JPL-241"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.0789(3)
_cell_length_b                   16.0989(6)
_cell_length_c                   9.3280(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.092(3)
_cell_angle_gamma                90
_cell_volume                     1210.12(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7340
_cell_measurement_theta_min      5.4850
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.117
_exptl_absorpt_coefficient_mu    7.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.541
_diffrn_reflns_theta_min         5.492
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  61.00   1.00    1.00    --   35.17 -77.00 -60.00   27
  2  ω     62.00  93.00   1.00    1.00    --   35.17-178.00 -30.00   31
  3  ω     40.00 123.00   1.00    1.03    --  108.00 -77.00-180.00   83
  4  ω     85.00 149.00   1.00    1.03    --  108.00  77.00-120.00   64
  5  ω    116.00 174.00   1.00    1.03    --  108.00 111.00-180.00   58
  6  ω     82.00 176.00   1.00    1.03    --  108.00  77.00-150.00   94
  7  ω    105.00 163.00   1.00    1.03    --  108.00 111.00 120.00   58
  8  ω    136.00 176.00   1.00    1.03    --  108.00 111.00 150.00   40
  9  ω    100.00 131.00   1.00    1.03    --  108.00 111.00 150.00   31
 10  ω     53.00  87.00   1.00    1.03    --  108.00 -77.00 120.00   34
 11  ω     88.00 116.00   1.00    1.03    --  108.00-111.00 150.00   28
 12  ω     38.00  64.00   1.00    1.03    --  108.00-111.00 150.00   26
 13  ω    -31.00  -5.00   1.00    1.00    --   35.17 -77.00 -60.00   26
 14  ω    -97.00 -28.00   1.00    1.00    --  -33.50 -57.00 120.00   69
 15  ω    -74.00 -35.00   1.00    1.00    --  -33.50-178.00 150.00   39
 16  ω      8.00  33.00   1.00    1.00    --  -33.50  77.00-150.00   25
 17  ω    -55.00 -20.00   1.00    1.00    --  -33.50  77.00-150.00   35
 18  ω    -71.00 -32.00   1.00    1.00    --  -33.50 178.00 -60.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, Oxford diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0071992000
_diffrn_orient_matrix_UB_12      -0.0921720000
_diffrn_orient_matrix_UB_13      0.0433195000
_diffrn_orient_matrix_UB_21      -0.1734535000
_diffrn_orient_matrix_UB_22      -0.0075079000
_diffrn_orient_matrix_UB_23      -0.0789828000
_diffrn_orient_matrix_UB_31      0.0801103000
_diffrn_orient_matrix_UB_32      -0.0245428000
_diffrn_orient_matrix_UB_33      -0.1388801000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1994
_reflns_number_total             2312
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015b)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.012
_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)+(0.1064P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C4(H4A), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.78362(8) 0.63092(4) 0.83830(6) 0.0497(3) Uani 1 1 d . . . . .
Cu1 Cu 0.72477(8) 0.56953(4) 0.60997(7) 0.0332(3) Uani 1 1 d . . . . .
S1 S 0.57292(15) 0.67534(7) 0.51544(13) 0.0404(3) Uani 1 1 d . . . . .
N1 N 0.6826(4) 0.5185(2) 0.4195(4) 0.0316(8) Uani 1 1 d . . . . .
N2 N 0.5849(5) 0.5540(2) 0.3110(4) 0.0381(9) Uani 1 1 d . . . . .
N3 N 0.8622(4) 0.4646(2) 0.6399(4) 0.0332(8) Uani 1 1 d . . . . .
N4 N 0.4360(6) 0.6696(3) 0.2490(5) 0.0439(10) Uani 1 1 d . . . . .
H4 H 0.3963 0.7170 0.2713 0.053 Uiso 1 1 calc R . . . .
C1 C 0.7537(5) 0.4480(3) 0.3973(5) 0.0342(9) Uani 1 1 d . . . . .
C2 C 0.8539(5) 0.4153(3) 0.5220(5) 0.0322(9) Uani 1 1 d . . . . .
C3 C 0.9324(7) 0.3394(3) 0.5239(6) 0.0443(11) Uani 1 1 d . . . . .
H3 H 0.9254 0.3057 0.4428 0.053 Uiso 1 1 calc R . . . .
C4 C 1.0222(7) 0.3139(3) 0.6487(7) 0.0511(13) Uani 1 1 d . . . . .
H4A H 1.0760 0.2628 0.6517 0.061 Uiso 1 1 calc R . . . .
C5 C 1.0310(7) 0.3640(3) 0.7664(6) 0.0475(12) Uani 1 1 d . . . . .
H5 H 1.0912 0.3477 0.8504 0.057 Uiso 1 1 calc R . . . .
C6 C 0.9494(6) 0.4391(3) 0.7591(5) 0.0421(11) Uani 1 1 d . . . . .
H6 H 0.9551 0.4732 0.8397 0.050 Uiso 1 1 calc R . . . .
C7 C 0.5313(6) 0.6276(3) 0.3486(5) 0.0357(10) Uani 1 1 d . . . . .
C8 C 0.7378(6) 0.4047(3) 0.2544(5) 0.0451(12) Uani 1 1 d . . . . .
H8A H 0.6995 0.3489 0.2671 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.8440 0.4034 0.2143 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.6598 0.4340 0.1905 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.3982(7) 0.6374(4) 0.1053(6) 0.0515(13) Uani 1 1 d . . . . .
H9A H 0.4973 0.6369 0.0543 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.3164 0.6721 0.0554 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.3559 0.5819 0.1111 0.077 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 2.3652(8) . ?
Cu1 S1 2.2426(13) . ?
Cu1 N1 1.965(3) . ?
Cu1 N3 2.030(4) . ?
S1 C7 1.747(5) . ?
N1 N2 1.364(5) . ?
N1 C1 1.295(6) . ?
N2 C7 1.318(6) . ?
N3 C2 1.355(6) . ?
N3 C6 1.338(6) . ?
N4 H4 0.8600 . ?
N4 C7 1.345(6) . ?
N4 C9 1.449(7) . ?
C1 C2 1.467(6) . ?
C1 C8 1.502(6) . ?
C2 C3 1.375(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(8) . ?
C4 H4A 0.9300 . ?
C4 C5 1.359(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(7) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 Br1 96.08(4) . . ?
N1 Cu1 Br1 178.40(11) . . ?
N1 Cu1 S1 84.70(11) . . ?
N1 Cu1 N3 80.45(15) . . ?
N3 Cu1 Br1 98.68(11) . . ?
N3 Cu1 S1 164.73(12) . . ?
C7 S1 Cu1 94.67(16) . . ?
N2 N1 Cu1 123.3(3) . . ?
C1 N1 Cu1 117.5(3) . . ?
C1 N1 N2 119.2(4) . . ?
C7 N2 N1 111.3(4) . . ?
C2 N3 Cu1 112.4(3) . . ?
C6 N3 Cu1 128.4(3) . . ?
C6 N3 C2 119.2(4) . . ?
C7 N4 H4 118.9 . . ?
C7 N4 C9 122.1(4) . . ?
C9 N4 H4 118.9 . . ?
N1 C1 C2 114.4(4) . . ?
N1 C1 C8 122.6(4) . . ?
C2 C1 C8 123.0(4) . . ?
N3 C2 C1 115.2(4) . . ?
N3 C2 C3 120.9(4) . . ?
C3 C2 C1 123.9(4) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(5) . . ?
C6 C5 H5 120.5 . . ?
N3 C6 C5 122.2(5) . . ?
N3 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N2 C7 S1 125.9(4) . . ?
N2 C7 N4 116.8(4) . . ?
N4 C7 S1 117.3(4) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 Br1 0.93 2.89 3.467(5) 121.3 .

_olex2_exptl_crystal_mounting_method 'POLYMER LOOP'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.314
_oxdiff_exptl_absorpt_empirical_full_min 0.457
####################################################################### 
# 
# 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 1895667'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru nanak Dev University  Amritsar
India
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H11 Cu I N4 S'
_chemical_formula_sum            'C9 H11 Cu I N4 S'
_chemical_formula_weight         397.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H16 N4 Cl2 Au'
_chemical_oxdiff_usercomment     "Lobana's JPL-254-b"
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                   8.1357(4)
_cell_length_b                   16.4099(6)
_cell_length_c                   9.5115(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.239(3)
_cell_angle_gamma                90
_cell_volume                     1262.32(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6200
_cell_measurement_theta_min      3.3720
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    4.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8476
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.639
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  95.00   1.00    3.83    --   25.99   0.00  30.00  124
  2  ω     31.00  62.00   1.00    3.83    --   25.99 -99.00  90.00   31
  3  ω     60.00  99.00   1.00    3.83    --   25.99-178.00  60.00   39
  4  ω     -1.00  63.00   1.00    3.83    --   25.99  77.00 150.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, Oxford diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0841586000
_diffrn_orient_matrix_UB_12      -0.0013419000
_diffrn_orient_matrix_UB_13      -0.0131947000
_diffrn_orient_matrix_UB_21      -0.0038733000
_diffrn_orient_matrix_UB_22      -0.0431339000
_diffrn_orient_matrix_UB_23      -0.0035410000
_diffrn_orient_matrix_UB_31      -0.0245617000
_diffrn_orient_matrix_UB_32      0.0023175000
_diffrn_orient_matrix_UB_33      -0.0737306000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2859
_reflns_number_total             4168
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015b)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.038
_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)+(0.0436P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.20656(4) 0.61865(2) 0.13936(3) 0.05183(13) Uani 1 1 d . . . . .
Cu1 Cu 0.27135(6) 0.56045(3) 0.38892(5) 0.03563(14) Uani 1 1 d . . . . .
S1 S 0.42413(15) 0.66706(7) 0.47115(12) 0.0428(3) Uani 1 1 d . . . . .
N1 N 0.5735(5) 0.6698(2) 0.7334(4) 0.0474(9) Uani 1 1 d . . . . .
H1 H 0.611774 0.715450 0.706921 0.057 Uiso 1 1 calc R . . . .
N2 N 0.4244(4) 0.5552(2) 0.6833(3) 0.0407(8) Uani 1 1 d . . . . .
N3 N 0.3210(4) 0.5174(2) 0.5805(3) 0.0343(7) Uani 1 1 d . . . . .
N4 N 0.1330(4) 0.4575(2) 0.3711(3) 0.0345(7) Uani 1 1 d . . . . .
C1 C 0.4738(5) 0.6260(3) 0.6399(4) 0.0378(9) Uani 1 1 d . . . . .
C2 C 0.2518(5) 0.4499(3) 0.6112(4) 0.0354(9) Uani 1 1 d . . . . .
C3 C 0.1460(5) 0.4135(2) 0.4924(4) 0.0328(8) Uani 1 1 d . . . . .
C4 C 0.0682(6) 0.3396(3) 0.4984(5) 0.0443(10) Uani 1 1 d . . . . .
H4 H 0.078548 0.309954 0.582181 0.053 Uiso 1 1 calc R . . . .
C5 C -0.0245(6) 0.3094(3) 0.3813(5) 0.0505(11) Uani 1 1 d . . . . .
H5 H -0.075486 0.258845 0.384388 0.061 Uiso 1 1 calc R . . . .
C6 C -0.0413(6) 0.3547(3) 0.2593(5) 0.0479(11) Uani 1 1 d . . . . .
H6 H -0.106132 0.336230 0.179099 0.057 Uiso 1 1 calc R . . . .
C7 C 0.0407(5) 0.4285(3) 0.2589(4) 0.0393(9) Uani 1 1 d . . . . .
H7 H 0.030600 0.459163 0.176163 0.047 Uiso 1 1 calc R . . . .
C8 C 0.6187(6) 0.6425(3) 0.8772(4) 0.0514(12) Uani 1 1 d . . . . .
H8A H 0.522932 0.643407 0.927932 0.077 Uiso 1 1 calc GR . . . .
H8B H 0.701804 0.677997 0.922837 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.661266 0.587944 0.876187 0.077 Uiso 1 1 calc GR . . . .
C9 C 0.2748(6) 0.4114(3) 0.7530(4) 0.0464(11) Uani 1 1 d . . . . .
H9A H 0.380304 0.384650 0.765943 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.188708 0.372074 0.760551 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.270100 0.452405 0.824401 0.070 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 2.5598(5) . ?
Cu1 S1 2.2375(12) . ?
Cu1 N3 1.955(3) . ?
Cu1 N4 2.027(3) . ?
S1 C1 1.747(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.344(5) . ?
N1 C8 1.448(6) . ?
N2 N3 1.367(4) . ?
N2 C1 1.311(5) . ?
N3 C2 1.291(5) . ?
N4 C3 1.355(5) . ?
N4 C7 1.325(5) . ?
C2 C3 1.471(5) . ?
C2 C9 1.483(5) . ?
C3 C4 1.372(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 I1 94.76(3) . . ?
N3 Cu1 I1 179.26(10) . . ?
N3 Cu1 S1 84.59(10) . . ?
N3 Cu1 N4 80.42(13) . . ?
N4 Cu1 I1 100.20(9) . . ?
N4 Cu1 S1 164.42(9) . . ?
C1 S1 Cu1 94.83(14) . . ?
C1 N1 H1 118.9 . . ?
C1 N1 C8 122.2(4) . . ?
C8 N1 H1 118.9 . . ?
C1 N2 N3 111.3(3) . . ?
N2 N3 Cu1 123.5(2) . . ?
C2 N3 Cu1 118.0(3) . . ?
C2 N3 N2 118.5(3) . . ?
C3 N4 Cu1 112.4(2) . . ?
C7 N4 Cu1 128.8(3) . . ?
C7 N4 C3 118.7(3) . . ?
N1 C1 S1 117.7(3) . . ?
N2 C1 S1 125.6(3) . . ?
N2 C1 N1 116.6(4) . . ?
N3 C2 C3 114.0(3) . . ?
N3 C2 C9 123.9(4) . . ?
C3 C2 C9 122.1(4) . . ?
N4 C3 C2 115.0(3) . . ?
N4 C3 C4 120.8(4) . . ?
C4 C3 C2 124.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(4) . . ?
C7 C6 H6 120.9 . . ?
N4 C7 C6 122.9(4) . . ?
N4 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'polymer loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.266
_oxdiff_exptl_absorpt_empirical_full_min 0.694
####################################################################### 
# 
# 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 1895663'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru nanak Dev University  Amritsar
India
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2017-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H9 Br Cu N4 S'
_chemical_formula_sum            'C8 H9 Br Cu N4 S'
_chemical_formula_weight         336.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H9 N4 S Cu Br'
_chemical_oxdiff_usercomment     "Lobana's JPL-242"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   18.4808(4)
_cell_length_b                   7.84160(10)
_cell_length_c                   16.8857(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.093(3)
_cell_angle_gamma                90
_cell_volume                     2178.54(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.6040
_cell_measurement_theta_min      4.7980
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    8.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.352
_diffrn_reflns_theta_min         5.239
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -17.00   1.00    3.08    --  -33.50 -57.00 -90.00   25
  2  ω     43.00  73.00   1.00    3.08    --   35.36 -99.00  30.00   30
  3  ω     15.00  72.00   1.00    3.08    --   35.36 -99.00 -90.00   57
  4  ω     46.00  87.00   1.00   12.30    --  108.00 -61.00 -60.00   41
  5  ω    101.00 126.00   1.00   12.30    --  108.00 -61.00 -60.00   25
  6  ω     94.00 129.00   1.00   12.30    --  108.00 -30.00  30.00   35
  7  ω     78.00 116.00   1.00   12.30    --  108.00-111.00 150.00   38
  8  ω     56.00 124.00   1.00   12.30    --  108.00 -61.00  90.00   68
  9  ω     38.00 106.00   1.00   12.30    --  108.00-111.00  60.00   68
 10  ω     39.00  86.00   1.00   12.30    --  108.00 -94.00  90.00   47
 11  ω     39.00  71.00   1.00   12.30    --  108.00 -30.00  30.00   32
 12  ω     68.00 115.00   1.00   12.30    --  108.00-111.00 -90.00   47
 13  ω    108.00 134.00   1.00   12.30    --  108.00 -77.00-180.00   26
 14  ω     62.00  87.00   1.00   12.30    --  108.00 -77.00-180.00   25
 15  ω     47.00 125.00   1.00   12.30    --  108.00 -45.00-180.00   78
 16  ω     93.00 174.00   1.00   12.30    --  108.00  45.00 -90.00   81
 17  ω    108.00 141.00   1.00   12.30    --  108.00  61.00  60.00   33
 18  ω    111.00 137.00   1.00   12.30    --  108.00 111.00 120.00   26
 19  ω    114.00 149.00   1.00   12.30    --  108.00 178.00  90.00   35
 20  ω     84.00 132.00   1.00   12.30    --  108.00  77.00 -60.00   48
 21  ω     81.00 160.00   1.00   12.30    --  108.00  77.00-150.00   79
 22  ω     90.00 172.00   1.00   12.30    --  108.00  61.00-180.00   82
 23  ω     75.00 101.00   1.00    3.08    --   35.36  77.00-150.00   26
 24  ω     57.00 104.00   1.00    3.08    --   35.36 178.00 -90.00   47
 25  ω     13.00  41.00   1.00    3.08    --   35.36  77.00-150.00   28
 26  ω    -23.00  29.00   1.00    3.08    --  -33.50  77.00-180.00   52
 27  ω    -96.00 -25.00   1.00    3.08    --  -33.50 -37.00-120.00   71
 28  ω    -99.00 -37.00   1.00    3.08    --  -33.50 -57.00 -30.00   62
 29  ω    -39.00  -7.00   1.00    3.08    --  -33.50 -77.00  60.00   32
 30  ω    -66.00 -38.00   1.00    3.08    --  -33.50-178.00  30.00   28
 31  ω    -95.00 -69.00   1.00    3.08    --  -33.50 -77.00  60.00   26
 32  ω    -50.00  34.00   1.00    3.08    --  -33.50  57.00  60.00   84
 33  ω    -60.00 -34.00   1.00    3.08    --  -33.50  77.00-180.00   26
 34  ω     57.00 102.00   1.00   12.30    --  108.00 178.00  90.00   45
 35  ω     41.00  66.00   1.00   12.30    --  108.00-111.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, Oxford diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014302000
_diffrn_orient_matrix_UB_12      -0.1962234000
_diffrn_orient_matrix_UB_13      0.0038393000
_diffrn_orient_matrix_UB_21      0.0852836000
_diffrn_orient_matrix_UB_22      -0.0067926000
_diffrn_orient_matrix_UB_23      0.0050096000
_diffrn_orient_matrix_UB_31      0.0386202000
_diffrn_orient_matrix_UB_32      0.0076876000
_diffrn_orient_matrix_UB_33      0.1022851000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3806
_reflns_number_total             4210
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015b)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.122
_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     273
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.026
_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)+(0.0830P)²+0.6427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B)
2.b X=CH2 refined with riding coordinates:
 N4A(H4AA,H4AB), N4B(H4BA,H4BB)
2.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 1.14574(2) 0.53339(6) 0.86754(3) 0.04834(14) Uani 1 1 d . . . . .
Cu1A Cu 1.01709(3) 0.43367(7) 0.84411(3) 0.03438(15) Uani 1 1 d . . . . .
S1A S 0.94853(5) 0.55212(12) 0.70929(6) 0.0401(2) Uani 1 1 d . . . . .
N1A N 0.90827(15) 0.3782(4) 0.83244(18) 0.0320(5) Uani 1 1 d . . . . .
N2A N 0.83873(16) 0.4180(4) 0.75818(19) 0.0355(6) Uani 1 1 d . . . . .
N3A N 1.04957(16) 0.3230(4) 0.96369(18) 0.0336(5) Uani 1 1 d . . . . .
N4A N 0.7877(2) 0.5300(5) 0.6199(2) 0.0499(8) Uani 1 1 d . . . . .
H4AA H 0.7399 0.5041 0.6127 0.060 Uiso 1 1 calc R . . . .
H4AB H 0.7937 0.5792 0.5777 0.060 Uiso 1 1 calc R . . . .
C1A C 0.90482(19) 0.3050(4) 0.8995(2) 0.0335(6) Uani 1 1 d . . . . .
C2A C 0.9846(2) 0.2734(4) 0.9753(2) 0.0330(6) Uani 1 1 d . . . . .
C3A C 0.9949(2) 0.1972(5) 1.0547(2) 0.0411(7) Uani 1 1 d . . . . .
H3A H 0.9501 0.1645 1.0623 0.049 Uiso 1 1 calc R . . . .
C4A C 1.0731(2) 0.1714(5) 1.1216(2) 0.0461(8) Uani 1 1 d . . . . .
H4A H 1.0813 0.1219 1.1751 0.055 Uiso 1 1 calc R . . . .
C5A C 1.1389(2) 0.2196(5) 1.1086(3) 0.0450(8) Uani 1 1 d . . . . .
H5A H 1.1917 0.2013 1.1525 0.054 Uiso 1 1 calc R . . . .
C6A C 1.1243(2) 0.2956(5) 1.0287(2) 0.0395(7) Uani 1 1 d . . . . .
H6A H 1.1685 0.3290 1.0200 0.047 Uiso 1 1 calc R . . . .
C7A C 0.8528(2) 0.4938(5) 0.6965(2) 0.0380(7) Uani 1 1 d . . . . .
C8A C 0.8275(2) 0.2576(5) 0.9017(3) 0.0428(8) Uani 1 1 d . . . . .
H8AA H 0.8189 0.3321 0.9417 0.064 Uiso 1 1 calc GR . . . .
H8AB H 0.8309 0.1419 0.9216 0.064 Uiso 1 1 calc GR . . . .
H8AC H 0.7829 0.2684 0.8431 0.064 Uiso 1 1 calc GR . . . .
Br1B Br 0.33784(2) 0.26843(5) 0.58413(2) 0.04046(13) Uani 1 1 d . . . . .
Cu1B Cu 0.45396(3) 0.30072(6) 0.55875(3) 0.02899(14) Uani 1 1 d . . . . .
S1B S 0.52327(5) 0.45290(11) 0.68078(5) 0.0363(2) Uani 1 1 d . . . . .
N1B N 0.55389(15) 0.3147(3) 0.54391(17) 0.0287(5) Uani 1 1 d . . . . .
N2B N 0.62238(16) 0.3987(4) 0.60302(18) 0.0335(5) Uani 1 1 d . . . . .
N3B N 0.41637(16) 0.1711(4) 0.44527(17) 0.0318(5) Uani 1 1 d . . . . .
N4B N 0.67605(18) 0.5396(4) 0.7360(2) 0.0441(7) Uani 1 1 d . . . . .
H4BA H 0.7212 0.5478 0.7332 0.053 Uiso 1 1 calc R . . . .
H4BB H 0.6717 0.5815 0.7807 0.053 Uiso 1 1 calc R . . . .
C1B C 0.55365(19) 0.2361(4) 0.4767(2) 0.0312(6) Uani 1 1 d . . . . .
C2B C 0.47543(18) 0.1520(4) 0.4196(2) 0.0298(6) Uani 1 1 d . . . . .
C3B C 0.4615(2) 0.0588(5) 0.3440(2) 0.0396(7) Uani 1 1 d . . . . .
H3B H 0.5025 0.0448 0.3271 0.048 Uiso 1 1 calc R . . . .
C4B C 0.3854(2) -0.0131(5) 0.2942(2) 0.0438(8) Uani 1 1 d . . . . .
H4B H 0.3749 -0.0754 0.2432 0.053 Uiso 1 1 calc R . . . .
C5B C 0.3256(2) 0.0076(5) 0.3202(2) 0.0426(8) Uani 1 1 d . . . . .
H5B H 0.2744 -0.0400 0.2874 0.051 Uiso 1 1 calc R . . . .
C6B C 0.3431(2) 0.1014(5) 0.3967(2) 0.0371(7) Uani 1 1 d . . . . .
H6B H 0.3029 0.1161 0.4147 0.045 Uiso 1 1 calc R . . . .
C7B C 0.61240(19) 0.4613(4) 0.6707(2) 0.0313(6) Uani 1 1 d . . . . .
C8B C 0.6248(2) 0.2290(5) 0.4574(3) 0.0411(8) Uani 1 1 d . . . . .
H8BA H 0.6275 0.3325 0.4285 0.062 Uiso 1 1 calc GR . . . .
H8BB H 0.6189 0.1337 0.4193 0.062 Uiso 1 1 calc GR . . . .
H8BC H 0.6738 0.2162 0.5121 0.062 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
Br1A Cu1A 2.3587(6) . ?
Cu1A S1A 2.2413(9) . ?
Cu1A N1A 1.978(3) . ?
Cu1A N3A 2.022(3) . ?
S1A C7A 1.743(4) . ?
N1A N2A 1.361(4) . ?
N1A C1A 1.296(4) . ?
N2A C7A 1.323(5) . ?
N3A C2A 1.358(4) . ?
N3A C6A 1.333(4) . ?
N4A H4AA 0.8600 . ?
N4A H4AB 0.8600 . ?
N4A C7A 1.336(5) . ?
C1A C2A 1.468(5) . ?
C1A C8A 1.494(4) . ?
C2A C3A 1.399(5) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.385(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.383(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.384(6) . ?
C6A H6A 0.9300 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
Br1B Cu1B 2.3855(5) . ?
Cu1B S1B 2.2150(9) . ?
Cu1B N1B 1.977(3) . ?
Cu1B N3B 1.994(3) . ?
S1B C7B 1.733(3) . ?
N1B N2B 1.372(4) . ?
N1B C1B 1.289(4) . ?
N2B C7B 1.331(4) . ?
N3B C2B 1.354(4) . ?
N3B C6B 1.338(4) . ?
N4B H4BA 0.8600 . ?
N4B H4BB 0.8600 . ?
N4B C7B 1.340(4) . ?
C1B C2B 1.478(4) . ?
C1B C8B 1.493(4) . ?
C2B C3B 1.388(5) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.388(5) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.372(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.390(5) . ?
C6B H6B 0.9300 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1A Cu1A Br1A 95.35(3) . . ?
N1A Cu1A Br1A 172.36(8) . . ?
N1A Cu1A S1A 84.90(8) . . ?
N1A Cu1A N3A 80.27(11) . . ?
N3A Cu1A Br1A 99.02(8) . . ?
N3A Cu1A S1A 164.97(8) . . ?
C7A S1A Cu1A 95.11(12) . . ?
N2A N1A Cu1A 122.1(2) . . ?
C1A N1A Cu1A 117.5(2) . . ?
C1A N1A N2A 120.3(3) . . ?
C7A N2A N1A 112.7(3) . . ?
C2A N3A Cu1A 112.8(2) . . ?
C6A N3A Cu1A 128.0(2) . . ?
C6A N3A C2A 119.2(3) . . ?
H4AA N4A H4AB 120.0 . . ?
C7A N4A H4AA 120.0 . . ?
C7A N4A H4AB 120.0 . . ?
N1A C1A C2A 114.0(3) . . ?
N1A C1A C8A 124.1(3) . . ?
C2A C1A C8A 121.9(3) . . ?
N3A C2A C1A 115.4(3) . . ?
N3A C2A C3A 121.1(3) . . ?
C3A C2A C1A 123.5(3) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A C2A 118.7(3) . . ?
C4A C3A H3A 120.6 . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.7(3) . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A H5A 120.7 . . ?
C4A C5A C6A 118.6(3) . . ?
C6A C5A H5A 120.7 . . ?
N3A C6A C5A 122.7(3) . . ?
N3A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
N2A C7A S1A 124.9(3) . . ?
N2A C7A N4A 116.4(3) . . ?
N4A C7A S1A 118.6(3) . . ?
C1A C8A H8AA 109.5 . . ?
C1A C8A H8AB 109.5 . . ?
C1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
S1B Cu1B Br1B 94.39(3) . . ?
N1B Cu1B Br1B 175.98(8) . . ?
N1B Cu1B S1B 84.85(8) . . ?
N1B Cu1B N3B 80.97(11) . . ?
N3B Cu1B Br1B 99.81(8) . . ?
N3B Cu1B S1B 165.80(8) . . ?
C7B S1B Cu1B 95.84(11) . . ?
N2B N1B Cu1B 122.7(2) . . ?
C1B N1B Cu1B 117.1(2) . . ?
C1B N1B N2B 120.1(3) . . ?
C7B N2B N1B 111.0(3) . . ?
C2B N3B Cu1B 112.7(2) . . ?
C6B N3B Cu1B 127.6(2) . . ?
C6B N3B C2B 119.7(3) . . ?
H4BA N4B H4BB 120.0 . . ?
C7B N4B H4BA 120.0 . . ?
C7B N4B H4BB 120.0 . . ?
N1B C1B C2B 113.5(3) . . ?
N1B C1B C8B 124.0(3) . . ?
C2B C1B C8B 122.5(3) . . ?
N3B C2B C1B 115.6(3) . . ?
N3B C2B C3B 120.9(3) . . ?
C3B C2B C1B 123.5(3) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B C2B 119.0(3) . . ?
C4B C3B H3B 120.5 . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B C3B 119.9(3) . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B H5B 120.7 . . ?
C4B C5B C6B 118.7(3) . . ?
C6B C5B H5B 120.7 . . ?
N3B C6B C5B 121.9(3) . . ?
N3B C6B H6B 119.1 . . ?
C5B C6B H6B 119.1 . . ?
N2B C7B S1B 125.4(2) . . ?
N2B C7B N4B 117.6(3) . . ?
N4B C7B S1B 117.0(3) . . ?
C1B C8B H8BA 109.5 . . ?
C1B C8B H8BB 109.5 . . ?
C1B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4A H4AA N2B 0.86 2.26 3.112(4) 171.5 .
N4A H4AA N4B 0.86 2.84 3.434(5) 128.2 .
C6A H6A Br1A 0.93 2.90 3.467(4) 120.9 .
N4B H4BA N2A 0.86 2.26 3.010(4) 146.2 .
N4B H4BA N4A 0.86 2.71 3.434(5) 143.0 .
C3B H3B S1B 0.93 2.67 3.432(4) 139.9 4_565
C6B H6B Br1B 0.93 2.89 3.467(4) 121.5 .

_olex2_exptl_crystal_mounting_method 'POLYMER LOOP'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.658
_oxdiff_exptl_absorpt_empirical_full_min 0.525
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1895668'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru nanak Dev University  Amritsar
India
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 Cu I N4 S'
_chemical_formula_sum            'C10 H13 Cu I N4 S'
_chemical_formula_weight         411.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H14 N5 S Cu I'
_chemical_oxdiff_usercomment     "Lobana's JPL-230-New"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.7000(3)
_cell_length_b                   8.8890(4)
_cell_length_c                   14.2638(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.277(2)
_cell_angle_gamma                90
_cell_volume                     1354.44(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2278
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3280
_cell_measurement_theta_min      4.1450
_shelx_estimated_absorpt_T_max   0.359
_shelx_estimated_absorpt_T_min   0.055
_exptl_absorpt_coefficient_mu    21.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.355
_diffrn_reflns_theta_min         5.032
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -10.00   1.00    2.10    --  -33.50  77.00   0.00   50
  2  ω    -94.00  -7.00   1.00    2.10    --  -33.50 -77.00-120.00   87
  3  ω    -82.00 -36.00   1.00    2.10    --  -33.50-178.00 -30.00   46
  4  ω     -1.00  58.00   1.00    2.10    --   35.36 -99.00  60.00   59
  5  ω     50.00 109.00   1.00    8.38    --  108.00 -94.00 -60.00   59
  6  ω     70.00 129.00   1.00    8.38    --  108.00 -30.00-150.00   59
  7  ω     40.00 103.00   1.00    8.38    --  108.00 -94.00   0.00   63
  8  ω     58.00  99.00   1.00    8.38    --  108.00 -94.00  90.00   41
  9  ω     42.00 119.00   1.00    8.38    --  108.00 -45.00 -30.00   77
 10  ω     70.00 176.00   1.00    8.38    --  108.00  15.00  60.00  106
 11  ω    131.00 157.00   1.00    8.38    --  108.00 111.00  90.00   26
 12  ω    112.00 157.00   1.00    8.38    --  108.00 111.00  30.00   45
 13  ω    102.00 127.00   1.00    8.38    --  108.00 111.00 -60.00   25
 14  ω    101.00 127.00   1.00    8.38    --  108.00 111.00  90.00   26
 15  ω    -69.00 -44.00   1.00    2.10    --  -33.50-178.00 150.00   25
 16  ω    -83.00 -37.00   1.00    2.10    --  -33.50-178.00  60.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, Oxford diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102782000
_diffrn_orient_matrix_UB_12      -0.1695625000
_diffrn_orient_matrix_UB_13      -0.0216621000
_diffrn_orient_matrix_UB_21      -0.1427416000
_diffrn_orient_matrix_UB_22      0.0162622000
_diffrn_orient_matrix_UB_23      -0.0176917000
_diffrn_orient_matrix_UB_31      0.0177216000
_diffrn_orient_matrix_UB_32      0.0323617000
_diffrn_orient_matrix_UB_33      -0.1044676000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2302
_reflns_number_total             2581
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro  (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015b)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.059
_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)+(0.0796P)²+0.0587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C4(H4A), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.53740(4) 0.26766(6) 0.22581(2) 0.04305(19) Uani 1 1 d . . . . .
Cu1 Cu 0.47133(6) 0.31104(10) 0.39397(5) 0.0219(2) Uani 1 1 d . . . . .
S1 S 0.31074(10) 0.46145(17) 0.35136(7) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.4185(3) 0.3457(5) 0.5221(3) 0.0203(8) Uani 1 1 d . . . . .
N2 N 0.3252(4) 0.4427(6) 0.5431(3) 0.0259(9) Uani 1 1 d . . . . .
N3 N 0.5889(4) 0.1674(6) 0.4656(3) 0.0250(9) Uani 1 1 d . . . . .
N4 N 0.1754(4) 0.5965(6) 0.4763(3) 0.0270(10) Uani 1 1 d . . . . .
H4 H 0.1443 0.6431 0.4276 0.032 Uiso 1 1 calc R . . . .
C1 C 0.4735(5) 0.2677(7) 0.5899(4) 0.0242(11) Uani 1 1 d . . . . .
C2 C 0.5724(4) 0.1676(7) 0.5591(4) 0.0242(10) Uani 1 1 d . . . . .
C3 C 0.6460(5) 0.0788(8) 0.6205(4) 0.0366(13) Uani 1 1 d . . . . .
H3 H 0.6349 0.0808 0.6846 0.044 Uiso 1 1 calc R . . . .
C4 C 0.7365(6) -0.0131(9) 0.5843(5) 0.0455(17) Uani 1 1 d . . . . .
H4A H 0.7880 -0.0713 0.6246 0.055 Uiso 1 1 calc R . . . .
C5 C 0.7501(5) -0.0182(8) 0.4908(5) 0.0410(15) Uani 1 1 d . . . . .
H5 H 0.8079 -0.0829 0.4658 0.049 Uiso 1 1 calc R . . . .
C6 C 0.6750(5) 0.0762(7) 0.4319(4) 0.0319(12) Uani 1 1 d . . . . .
H6 H 0.6856 0.0752 0.3677 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2700(4) 0.5005(6) 0.4658(3) 0.0202(10) Uani 1 1 d . . . . .
C8 C 0.4360(7) 0.2725(8) 0.6880(4) 0.0385(15) Uani 1 1 d . . . . .
H8A H 0.4775 0.3548 0.7203 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.4590 0.1798 0.7189 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.3470 0.2860 0.6885 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.1229(5) 0.6258(7) 0.5664(3) 0.0291(11) Uani 1 1 d . . . . .
H9A H 0.1868 0.6689 0.6094 0.035 Uiso 1 1 calc R . . . .
H9B H 0.0953 0.5320 0.5931 0.035 Uiso 1 1 calc R . . . .
C10 C 0.0131(6) 0.7337(8) 0.5544(5) 0.0373(15) Uani 1 1 d . . . . .
H10A H -0.0407 0.7029 0.5017 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.0435 0.8335 0.5439 0.056 Uiso 1 1 calc GR . . . .
H10C H -0.0331 0.7327 0.6102 0.056 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 2.5682(8) . ?
Cu1 S1 2.2339(14) . ?
Cu1 N1 1.968(4) . ?
Cu1 N3 2.027(5) . ?
S1 C7 1.748(5) . ?
N1 N2 1.366(6) . ?
N1 C1 1.303(7) . ?
N2 C7 1.324(6) . ?
N3 C2 1.355(7) . ?
N3 C6 1.337(7) . ?
N4 H4 0.8600 . ?
N4 C7 1.339(7) . ?
N4 C9 1.455(6) . ?
C1 C2 1.470(8) . ?
C1 C8 1.478(8) . ?
C2 C3 1.390(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(10) . ?
C4 H4A 0.9300 . ?
C4 C5 1.351(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(9) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 I1 94.84(4) . . ?
N1 Cu1 I1 179.18(12) . . ?
N1 Cu1 S1 84.36(13) . . ?
N1 Cu1 N3 80.40(18) . . ?
N3 Cu1 I1 100.39(13) . . ?
N3 Cu1 S1 163.65(14) . . ?
C7 S1 Cu1 95.39(17) . . ?
N2 N1 Cu1 123.7(3) . . ?
C1 N1 Cu1 117.7(4) . . ?
C1 N1 N2 118.5(4) . . ?
C7 N2 N1 111.1(4) . . ?
C2 N3 Cu1 112.6(4) . . ?
C6 N3 Cu1 128.4(4) . . ?
C6 N3 C2 119.0(5) . . ?
C7 N4 H4 118.5 . . ?
C7 N4 C9 123.1(4) . . ?
C9 N4 H4 118.5 . . ?
N1 C1 C2 113.7(5) . . ?
N1 C1 C8 123.5(5) . . ?
C2 C1 C8 122.7(5) . . ?
N3 C2 C1 115.6(5) . . ?
N3 C2 C3 121.2(5) . . ?
C3 C2 C1 123.2(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(6) . . ?
C6 C5 H5 120.7 . . ?
N3 C6 C5 122.0(6) . . ?
N3 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N2 C7 S1 125.3(4) . . ?
N2 C7 N4 117.2(4) . . ?
N4 C7 S1 117.5(4) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.6 . . ?
N4 C9 H9B 109.6 . . ?
N4 C9 C10 110.4(4) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'POLYMER LOOP'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.116
_oxdiff_exptl_absorpt_empirical_full_min 0.541
