# 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 2023

####################################################################### 
# 
# 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_shivtwin_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2262590'
loop_
_audit_author_name
_audit_author_address
'Shivendu Mishra'
;Indian Institute of technology Indore
India
;
_audit_update_record             
;
2023-05-12 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
r.abhinav@iiti.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H6 Cu I N4'
_chemical_formula_sum            'C7 H6 Cu I N4'
_chemical_formula_weight         336.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C7 H6 N4 Cu1 I1'
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'

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

_cell_length_a                   4.1874(2)
_cell_length_b                   20.8052(11)
_cell_length_c                   11.0045(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.281(5)
_cell_angle_gamma                90
_cell_volume                     956.03(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8090
_cell_measurement_theta_min      3.9100
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    5.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.205
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  32.00   1.00   32.00    --   18.09-113.00 -10.00   37
  2  ω    -64.00 -20.00   1.00   32.00    --  -19.42 113.00  80.00   44
  3  ω    -51.00  38.00   1.00   32.00    --   18.09 -57.00  60.00   89
  4  ω     45.00  87.00   1.00   32.00    --   18.09 178.00 -90.00   42
  5  ω    -48.00  14.00   1.00   32.00    --   18.09 -57.00 -60.00   62
  6  ω      0.00  60.00   1.00   32.00    --   18.09 -99.00 -90.00   60
  7  ω     42.00  94.00   1.00   32.00    --   18.09-178.00 120.00   52
  8  ω     23.00  87.00   1.00   32.00    --   18.09  57.00-150.00   64
  9  ω    -39.00   7.00   1.00   32.00    --  -19.42 -77.00 -30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0410806000
_diffrn_orient_matrix_UB_12      -0.0255314000
_diffrn_orient_matrix_UB_13      -0.0386295000
_diffrn_orient_matrix_UB_21      -0.0192418000
_diffrn_orient_matrix_UB_22      0.0207930000
_diffrn_orient_matrix_UB_23      -0.0511033000
_diffrn_orient_matrix_UB_31      0.1636633000
_diffrn_orient_matrix_UB_32      0.0088372000
_diffrn_orient_matrix_UB_33      0.0086519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2983
_reflns_number_total             3701
_reflns_special_details          
;
 _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 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.099
_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)+(0.0839P)²+3.9786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1627
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C2(H2), C6(H6), C7(H7)
2.b Fitted hexagon refined as free rotating group:
 C1(N1,C5,C4,C3,C2)
;
_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 0.24528(13) 0.58612(3) -0.07795(6) 0.0409(2) Uani 1 1 d . . . . .
Cu1 Cu 0.2546(3) 0.49256(6) 0.08520(11) 0.0462(3) Uani 1 1 d . . . . .
N2 N 0.4256(19) 0.6007(3) 0.4009(7) 0.0393(17) Uani 1 1 d . . . . .
N3 N 0.243(2) 0.5549(4) 0.4485(8) 0.051(2) Uani 1 1 d . . . . .
N4 N 0.2905(18) 0.5386(4) 0.2492(7) 0.0410(17) Uani 1 1 d . . . . .
C1 C 0.5548(16) 0.6479(3) 0.4739(5) 0.047(2) Uani 1 1 d G . . . .
N1 N 0.7250(18) 0.6947(3) 0.4157(5) 0.065(3) Uani 1 1 d G . . . .
C5 C 0.8645(19) 0.7455(3) 0.4822(7) 0.083(4) Uani 1 1 d G . . . .
H5 H 0.9784 0.7768 0.4433 0.099 Uiso 1 1 calc R U . . .
C4 C 0.834(2) 0.7496(3) 0.6069(7) 0.069(4) Uani 1 1 d G . . . .
H4 H 0.9273 0.7836 0.6514 0.083 Uiso 1 1 calc R U . . .
C3 C 0.664(2) 0.7028(4) 0.6651(5) 0.076(4) Uani 1 1 d G . . . .
H3 H 0.6433 0.7056 0.7485 0.092 Uiso 1 1 calc R U . . .
C2 C 0.5242(19) 0.6520(4) 0.5986(6) 0.065(3) Uani 1 1 d G . . . .
H2 H 0.4104 0.6207 0.6375 0.079 Uiso 1 1 calc R U . . .
C6 C 0.164(2) 0.5192(5) 0.3534(9) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.0326 0.4833 0.3566 0.058 Uiso 1 1 calc R U . . .
C7 C 0.449(2) 0.5901(5) 0.2814(9) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.5607 0.6157 0.2299 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6466(15) . ?
I1 Cu1 2.6538(13) 3_565 ?
I1 Cu1 2.6639(14) 3_665 ?
Cu1 I1 2.6538(13) 3_565 ?
Cu1 I1 2.6639(14) 3_665 ?
Cu1 Cu1 2.900(2) 3_665 ?
Cu1 Cu1 2.750(3) 3_565 ?
Cu1 N4 2.038(7) . ?
N2 N3 1.352(11) . ?
N2 C1 1.355(8) . ?
N2 C7 1.345(12) . ?
N3 C6 1.306(13) . ?
N4 C6 1.359(11) . ?
N4 C7 1.296(12) . ?
C1 N1 1.3900 . ?
C1 C2 1.3900 . ?
N1 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 62.51(5) . 3_565 ?
Cu1 I1 Cu1 66.20(5) . 3_665 ?
Cu1 I1 Cu1 103.89(5) 3_565 3_665 ?
I1 Cu1 I1 117.49(5) . 3_565 ?
I1 Cu1 I1 113.80(5) . 3_665 ?
I1 Cu1 I1 103.89(5) 3_565 3_665 ?
I1 Cu1 Cu1 58.88(5) . 3_565 ?
I1 Cu1 Cu1 56.61(4) 3_665 3_665 ?
I1 Cu1 Cu1 129.93(7) 3_565 3_665 ?
I1 Cu1 Cu1 128.32(7) 3_665 3_565 ?
I1 Cu1 Cu1 57.19(4) . 3_665 ?
I1 Cu1 Cu1 58.62(5) 3_565 3_565 ?
Cu1 Cu1 Cu1 95.62(7) 3_565 3_665 ?
N4 Cu1 I1 104.6(2) . . ?
N4 Cu1 I1 108.0(2) . 3_665 ?
N4 Cu1 I1 108.8(2) . 3_565 ?
N4 Cu1 Cu1 120.9(2) . 3_665 ?
N4 Cu1 Cu1 123.6(2) . 3_565 ?
N3 N2 C1 119.6(7) . . ?
C7 N2 N3 110.3(8) . . ?
C7 N2 C1 130.1(8) . . ?
C6 N3 N2 101.9(8) . . ?
C6 N4 Cu1 126.9(6) . . ?
C7 N4 Cu1 129.3(6) . . ?
C7 N4 C6 103.8(8) . . ?
N2 C1 N1 115.5(5) . . ?
N2 C1 C2 124.5(5) . . ?
N1 C1 C2 120.0 . . ?
C1 N1 C5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
N3 C6 N4 114.7(9) . . ?
N3 C6 H6 122.7 . . ?
N4 C6 H6 122.7 . . ?
N2 C7 H7 125.3 . . ?
N4 C7 N2 109.3(8) . . ?
N4 C7 H7 125.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N4 C6 N3 175.0(7) . . . . ?
Cu1 N4 C7 N2 -175.2(6) . . . . ?
N2 N3 C6 N4 1.3(12) . . . . ?
N2 C1 N1 C5 179.4(7) . . . . ?
N2 C1 C2 C3 -179.4(8) . . . . ?
N3 N2 C1 N1 -176.8(7) . . . . ?
N3 N2 C1 C2 2.6(11) . . . . ?
N3 N2 C7 N4 -0.7(12) . . . . ?
C1 N2 N3 C6 180.0(9) . . . . ?
C1 N2 C7 N4 178.9(9) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
C6 N4 C7 N2 1.4(12) . . . . ?
C7 N2 N3 C6 -0.4(12) . . . . ?
C7 N2 C1 N1 3.6(13) . . . . ?
C7 N2 C1 C2 -177.0(9) . . . . ?
C7 N4 C6 N3 -1.7(13) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.377
_oxdiff_exptl_absorpt_empirical_full_min 0.241
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7111 3418 5697 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2889 3376 5697 nmt 1.0001 0.0005 0.0000 0.0132 -1.0006 -0.0027 -0.3938
0.0005 -0.9996

_twin_special_details            
;
Component 2 rotated by 179.9398° 
around [0.98 0.01 -0.19] (reciprocal) or [1.00 0.00 0.00] (direct)
;
####################################################################### 
# 
# 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_red25
_database_code_depnum_ccdc_archive 'CCDC 2262603'
loop_
_audit_author_name
_audit_author_address
'Shivendu Mishra'
;Indian Institute of technology Indore
India
;
_audit_update_record             
;
2023-05-12 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2021-12-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H6 Cu I N4'
_chemical_formula_sum            'C7 H6 Cu I N4'
_chemical_formula_weight         336.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.31310(10)
_cell_length_b                   16.4341(6)
_cell_length_c                   12.8515(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.980(3)
_cell_angle_gamma                90
_cell_volume                     902.12(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5446
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.5960
_cell_measurement_theta_min      4.0280
_shelx_estimated_absorpt_T_max   0.390
_shelx_estimated_absorpt_T_min   0.160
_exptl_absorpt_coefficient_mu    5.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_preparation       
'Copper iodide in aqueous KI and ligand in ethanol'
_exptl_crystal_recrystallization_method Layering
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9303
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         3.201
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  38.00   1.00   15.00    --   18.09-123.00 -51.00   25
  2  ω     14.00  51.00   1.00   15.00    --   18.09-149.00 144.00   37
  3  ω    -92.00 -63.00   1.00   15.00    --  -19.42 149.00-167.00   29
  4  ω    -74.00 -48.00   1.00   15.00    --  -19.42 123.00  28.00   26
  5  ω     -7.00  84.00   1.00   15.00    --   18.09  37.00 -30.00   91
  6  ω     49.00  76.00   1.00   15.00    --   18.09  57.00-120.00   27
  7  ω    -17.00  59.00   1.00   15.00    --   18.09 -99.00  60.00   76
  8  ω      5.00  60.00   1.00   15.00    --   18.09 -99.00-180.00   55
  9  ω    -19.00  23.00   1.00   15.00    --   18.09 -99.00   0.00   42
 10  ω     34.00  59.00   1.00   15.00    --   18.09 -99.00   0.00   25
 11  ω    -54.00  33.00   1.00   15.00    --   18.09 -37.00 150.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137214000
_diffrn_orient_matrix_UB_12      0.0419681000
_diffrn_orient_matrix_UB_13      0.0127357000
_diffrn_orient_matrix_UB_21      -0.0176879000
_diffrn_orient_matrix_UB_22      -0.0090475000
_diffrn_orient_matrix_UB_23      0.0528248000
_diffrn_orient_matrix_UB_31      0.1644986000
_diffrn_orient_matrix_UB_32      -0.0044813000
_diffrn_orient_matrix_UB_33      0.0124230000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1981
_reflns_number_total             2236
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.125
_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     118
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0292
_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)+(0.0311P)²+0.2890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7)
;
_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 0.02536(4) 0.79503(2) 0.60898(2) 0.03235(10) Uani 1 1 d . . . . .
Cu1 Cu 0.47152(10) 0.77189(3) 0.48982(4) 0.03544(13) Uani 1 1 d . . . . .
N1 N 0.5329(6) 0.3607(2) 0.1215(2) 0.0324(7) Uani 1 1 d . . . . .
N2 N 0.3946(6) 0.54509(18) 0.3362(2) 0.0290(6) Uani 1 1 d . . . . .
N3 N 0.2097(7) 0.5303(2) 0.4124(2) 0.0408(7) Uani 1 1 d . . . . .
N4 N 0.4092(6) 0.65753(18) 0.4282(2) 0.0311(6) Uani 1 1 d . . . . .
C1 C 0.6375(9) 0.4364(2) 0.1107(3) 0.0381(8) Uani 1 1 d . . . . .
H1 H 0.7451 0.4470 0.0543 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5963(9) 0.4994(2) 0.1776(3) 0.0393(9) Uani 1 1 d . . . . .
H2 H 0.6683 0.5514 0.1658 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4437(7) 0.4828(2) 0.2635(2) 0.0281(7) Uani 1 1 d . . . . .
C4 C 0.3414(9) 0.4056(2) 0.2783(3) 0.0415(9) Uani 1 1 d . . . . .
H4 H 0.2419 0.3928 0.3359 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3899(9) 0.3472(2) 0.2052(3) 0.0425(9) Uani 1 1 d . . . . .
H5 H 0.3179 0.2948 0.2151 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5086(8) 0.6208(2) 0.3473(3) 0.0321(7) Uani 1 1 d . . . . .
H6 H 0.6398 0.6443 0.3041 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2265(7) 0.5991(2) 0.4648(3) 0.0358(8) Uani 1 1 d . . . . .
H7 H 0.1220 0.6075 0.5225 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6478(5) . ?
I1 Cu1 2.6796(5) 1_455 ?
Cu1 I1 2.6796(5) 1_655 ?
Cu1 N1 2.042(3) 2_655 ?
Cu1 N4 2.043(3) . ?
N1 Cu1 2.042(3) 2_645 ?
N1 C1 1.336(5) . ?
N1 C5 1.331(4) . ?
N2 N3 1.368(4) . ?
N2 C3 1.420(4) . ?
N2 C6 1.337(5) . ?
N3 C7 1.313(5) . ?
N4 C6 1.324(4) . ?
N4 C7 1.366(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 C4 1.366(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 108.115(17) . 1_455 ?
I1 Cu1 I1 108.115(17) . 1_655 ?
N1 Cu1 I1 102.69(8) 2_655 1_655 ?
N1 Cu1 I1 111.44(8) 2_655 . ?
N1 Cu1 N4 113.46(12) 2_655 . ?
N4 Cu1 I1 114.27(8) . 1_655 ?
N4 Cu1 I1 106.83(8) . . ?
C1 N1 Cu1 124.3(2) . 2_645 ?
C5 N1 Cu1 119.1(3) . 2_645 ?
C5 N1 C1 116.2(3) . . ?
N3 N2 C3 119.8(3) . . ?
C6 N2 N3 109.3(3) . . ?
C6 N2 C3 130.8(3) . . ?
C7 N3 N2 102.6(3) . . ?
C6 N4 Cu1 133.2(3) . . ?
C6 N4 C7 102.4(3) . . ?
C7 N4 Cu1 124.3(2) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(3) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.9(3) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 N2 120.8(3) . . ?
C4 C3 N2 119.8(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 124.4(4) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N2 C6 H6 124.6 . . ?
N4 C6 N2 110.8(3) . . ?
N4 C6 H6 124.6 . . ?
N3 C7 N4 114.9(3) . . ?
N3 C7 H7 122.5 . . ?
N4 C7 H7 122.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 169.4(3) 2_645 . . . ?
Cu1 N1 C5 C4 -171.1(3) 2_645 . . . ?
Cu1 N4 C6 N2 -177.8(2) . . . . ?
Cu1 N4 C7 N3 178.1(2) . . . . ?
N1 C1 C2 C3 1.9(6) . . . . ?
N2 N3 C7 N4 0.0(4) . . . . ?
N2 C3 C4 C5 179.2(3) . . . . ?
N3 N2 C3 C2 171.6(3) . . . . ?
N3 N2 C3 C4 -8.7(5) . . . . ?
N3 N2 C6 N4 0.3(4) . . . . ?
C1 N1 C5 C4 1.0(6) . . . . ?
C1 C2 C3 N2 179.7(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 N2 N3 C7 178.3(3) . . . . ?
C3 N2 C6 N4 -177.9(3) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C5 N1 C1 C2 -2.3(5) . . . . ?
C6 N2 N3 C7 -0.1(4) . . . . ?
C6 N2 C3 C2 -10.3(5) . . . . ?
C6 N2 C3 C4 169.3(4) . . . . ?
C6 N4 C7 N3 0.2(4) . . . . ?
C7 N4 C6 N2 -0.3(4) . . . . ?

_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 2.117
_oxdiff_exptl_absorpt_empirical_full_min 0.287
####################################################################### 
# 
# 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_red1
_database_code_depnum_ccdc_archive 'CCDC 2262602'
loop_
_audit_author_name
_audit_author_address
'Shivendu Mishra'
;Indian Institute of technology Indore
India
;
_audit_update_record             
;
2023-05-12 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2022-09-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H6 Cu I N4'
_chemical_formula_sum            'C7 H6 Cu I N4'
_chemical_formula_weight         336.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.8402(4)
_cell_length_b                   8.1337(5)
_cell_length_c                   9.0972(4)
_cell_angle_alpha                107.503(4)
_cell_angle_beta                 101.344(4)
_cell_angle_gamma                113.872(6)
_cell_volume                     471.01(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5260
_cell_measurement_theta_min      2.4770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             316
_exptl_crystal_preparation       'Slow evaapouration'
_exptl_crystal_recrystallization_method 'Slow evapouration'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         2.522
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  44.00   1.00   18.00    --   18.25 -38.00 129.00   98
  2  ω     -7.00  91.00   1.00   18.00    --   18.25  38.00 -75.00   98
  3  ω    -45.00  53.00   1.00   18.00    --  -19.58  38.00 -75.00   98
  4  ω    -92.00   6.00   1.00   18.00    --  -19.58 -38.00 129.00   98
  5  ω    -12.00  88.00   1.00   18.00    --   18.25  77.00 -60.00  100
  6  ω    -20.00  60.00   1.00   18.00    --   18.25 -99.00-180.00   80
  7  ω    -20.00  60.00   1.00   18.00    --   18.25 -99.00  60.00   80
  8  ω    -20.00  60.00   1.00   18.00    --   18.25 -99.00 150.00   80
  9  ω     34.00  95.00   1.00   18.00    --   18.25-178.00 120.00   61
 10  ω    -20.00  60.00   1.00   18.00    --   18.25 -99.00 -60.00   80
 11  ω     -3.00  87.00   1.00   18.00    --   18.25  57.00-180.00   90
 12  ω     -3.00  55.00   1.00   18.00    --   18.25  57.00  60.00   58
 13  ω    -90.00  10.00   1.00   18.00    --  -19.58 -77.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1894
_reflns_number_total             2300
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.572
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.076
_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)+(0.0487P)²+0.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
;
_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 0.67793(4) 0.35236(5) 0.07480(4) 0.04125(14) Uani 1 1 d . . . . .
Cu1 Cu 0.36288(9) 0.40897(9) 0.07047(8) 0.04591(19) Uani 1 1 d . . . . .
N1 N 0.4144(6) 0.5757(6) 0.3067(5) 0.0376(9) Uani 1 1 d . . . . .
N2 N 0.8439(5) 0.9265(6) 0.6962(5) 0.0366(9) Uani 1 1 d . . . . .
N3 N 0.9740(7) 0.8558(7) 0.6777(7) 0.0626(14) Uani 1 1 d . . . . .
N4 N 1.1235(6) 1.1452(6) 0.9035(5) 0.0385(9) Uani 1 1 d . . . . .
C1 C 0.2698(7) 0.6035(8) 0.3484(6) 0.0424(12) Uani 1 1 d . . . . .
H1 H 0.1401 0.5287 0.2702 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3043(8) 0.7372(9) 0.5010(7) 0.0499(13) Uani 1 1 d . . . . .
H2 H 0.1999 0.7532 0.5236 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4961(7) 0.8485(8) 0.6213(7) 0.0462(12) Uani 1 1 d . . . . .
H3 H 0.5233 0.9388 0.7261 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6445(7) 0.8189(7) 0.5785(6) 0.0362(10) Uani 1 1 d . . . . .
C5 C 0.6009(7) 0.6832(7) 0.4231(6) 0.0383(11) Uani 1 1 d . . . . .
H5 H 0.7031 0.6652 0.3976 0.046 Uiso 1 1 calc R U . . .
C6 C 1.1378(8) 0.9942(8) 0.8075(8) 0.0567(16) Uani 1 1 d . . . . .
H6 H 1.2549 0.9870 0.8306 0.068 Uiso 1 1 calc R U . . .
C7 C 0.9382(7) 1.0971(7) 0.8310(6) 0.0402(11) Uani 1 1 d . . . . .
H7 H 0.8799 1.1724 0.8688 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6848(7) . ?
I1 Cu1 2.7381(8) 2_665 ?
Cu1 I1 2.7381(8) 2_665 ?
Cu1 Cu1 2.8478(14) 2_665 ?
Cu1 N1 2.021(4) . ?
Cu1 N4 2.023(4) 1_444 ?
N1 C1 1.343(6) . ?
N1 C5 1.350(6) . ?
N2 N3 1.372(6) . ?
N2 C4 1.424(6) . ?
N2 C7 1.329(6) . ?
N3 C6 1.321(7) . ?
N4 Cu1 2.023(4) 1_666 ?
N4 C6 1.337(7) . ?
N4 C7 1.307(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.375(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(7) . ?
C4 C5 1.378(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 63.35(3) . 2_665 ?
I1 Cu1 I1 116.66(3) . 2_665 ?
I1 Cu1 Cu1 57.42(2) 2_665 2_665 ?
I1 Cu1 Cu1 59.24(2) . 2_665 ?
N1 Cu1 I1 99.94(12) . 2_665 ?
N1 Cu1 I1 107.02(12) . . ?
N1 Cu1 Cu1 116.23(12) . 2_665 ?
N1 Cu1 N4 130.07(17) . 1_444 ?
N4 Cu1 I1 104.33(12) 1_444 . ?
N4 Cu1 I1 99.46(12) 1_444 2_665 ?
N4 Cu1 Cu1 113.04(13) 1_444 2_665 ?
C1 N1 Cu1 121.0(3) . . ?
C1 N1 C5 117.4(4) . . ?
C5 N1 Cu1 121.1(3) . . ?
N3 N2 C4 120.1(4) . . ?
C7 N2 N3 108.9(4) . . ?
C7 N2 C4 131.0(4) . . ?
C6 N3 N2 101.7(4) . . ?
C6 N4 Cu1 123.7(3) . 1_666 ?
C7 N4 Cu1 130.8(4) . 1_666 ?
C7 N4 C6 103.0(4) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.1(5) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 N2 120.1(5) . . ?
C5 C4 N2 119.3(4) . . ?
C5 C4 C3 120.6(4) . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N3 C6 N4 115.3(5) . . ?
N3 C6 H6 122.3 . . ?
N4 C6 H6 122.3 . . ?
N2 C7 H7 124.4 . . ?
N4 C7 N2 111.2(4) . . ?
N4 C7 H7 124.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 -170.4(4) . . . . ?
Cu1 N1 C5 C4 170.7(4) . . . . ?
Cu1 N4 C6 N3 -162.8(5) 1_666 . . . ?
Cu1 N4 C7 N2 161.4(4) 1_666 . . . ?
N1 C1 C2 C3 -1.2(9) . . . . ?
N2 N3 C6 N4 -0.9(8) . . . . ?
N2 C4 C5 N1 179.5(4) . . . . ?
N3 N2 C4 C3 158.4(5) . . . . ?
N3 N2 C4 C5 -20.5(7) . . . . ?
N3 N2 C7 N4 0.2(6) . . . . ?
C1 N1 C5 C4 -0.9(7) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C3 C4 N2 -179.4(5) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 N1 0.6(8) . . . . ?
C4 N2 N3 C6 179.8(5) . . . . ?
C4 N2 C7 N4 -179.1(5) . . . . ?
C5 N1 C1 C2 1.2(8) . . . . ?
C6 N4 C7 N2 -0.8(6) . . . . ?
C7 N2 N3 C6 0.4(7) . . . . ?
C7 N2 C4 C3 -22.4(8) . . . . ?
C7 N2 C4 C5 158.7(5) . . . . ?
C7 N4 C6 N3 1.1(7) . . . . ?


_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
;
