# Supplementary Information (SI) for RSC Mechanochemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CP1
_database_code_depnum_ccdc_archive 'CCDC 2341925'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 Cu I N4'
_chemical_formula_weight         452.75

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6786(19)
_cell_length_b                   8.8976(7)
_cell_length_c                   17.7969(14)
_cell_angle_alpha                90
_cell_angle_beta                 122.440(3)
_cell_angle_gamma                90
_cell_volume                     3298.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    22783
_cell_measurement_theta_min      3.076
_cell_measurement_theta_max      28.424

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22783
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4127
_reflns_number_gt                3558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+1.7036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4127
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.50114(2) 0.92216(2) 0.61990(2) 0.01949(5) Uani 1 1 d . . . . .
Cu1 Cu 0.45424(2) 0.87683(3) 0.44846(2) 0.02015(6) Uani 1 1 d . . . . .
N11 N 0.48584(8) 0.67936(19) 0.42951(12) 0.0161(3) Uani 1 1 d . . . . .
N12 N 0.49015(8) 0.4678(2) 0.36549(12) 0.0190(4) Uani 1 1 d . . . . .
H12 H 0.477055 0.387805 0.331070 0.023 Uiso 1 1 calc R U . . .
C11 C 0.45222(9) 0.5678(2) 0.37494(14) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.54974(9) 0.6487(2) 0.45921(14) 0.0154(4) Uani 1 1 d . . . . .
C13 C 0.55306(10) 0.5158(2) 0.42013(14) 0.0175(4) Uani 1 1 d . . . . .
C14 C 0.61096(10) 0.4561(2) 0.43756(16) 0.0231(4) Uani 1 1 d . . . . .
H14 H 0.612577 0.366398 0.409909 0.028 Uiso 1 1 calc R U . . .
C15 C 0.66590(10) 0.5348(3) 0.49729(17) 0.0262(5) Uani 1 1 d . . . . .
H15 H 0.706445 0.497603 0.511566 0.031 Uiso 1 1 calc R U . . .
C16 C 0.66332(10) 0.6678(3) 0.53728(16) 0.0262(5) Uani 1 1 d . . . . .
H16 H 0.702153 0.718716 0.577869 0.031 Uiso 1 1 calc R U . . .
C17 C 0.60568(10) 0.7272(2) 0.51923(15) 0.0216(4) Uani 1 1 d . . . . .
H17 H 0.604206 0.817556 0.546514 0.026 Uiso 1 1 calc R U . . .
N21 N 0.14246(8) 0.41902(19) 0.11724(12) 0.0173(3) Uani 1 1 d . . . . .
C21 C 0.17515(10) 0.4906(3) 0.19602(14) 0.0204(4) Uani 1 1 d . . . . .
H21 H 0.151647 0.531098 0.219566 0.025 Uiso 1 1 calc R U . . .
C22 C 0.24109(10) 0.5085(3) 0.24459(14) 0.0215(4) Uani 1 1 d . . . . .
H22 H 0.261788 0.560084 0.299945 0.026 Uiso 1 1 calc R U . . .
C23 C 0.27701(9) 0.4506(2) 0.21213(14) 0.0177(4) Uani 1 1 d . . . . .
C24 C 0.24335(10) 0.3781(3) 0.12991(15) 0.0224(4) Uani 1 1 d . . . . .
H24 H 0.265697 0.337039 0.104780 0.027 Uiso 1 1 calc R U . . .
C25 C 0.17692(10) 0.3663(3) 0.08487(15) 0.0221(4) Uani 1 1 d . . . . .
H25 H 0.154789 0.318392 0.028334 0.026 Uiso 1 1 calc R U . . .
C26 C 0.34730(10) 0.4635(2) 0.25930(15) 0.0211(4) Uani 1 1 d . . . . .
H26 H 0.368802 0.403141 0.239161 0.025 Uiso 1 1 calc R U . . .
C27 C 0.38296(10) 0.5546(2) 0.32869(15) 0.0187(4) Uani 1 1 d . . . . .
H27 H 0.361479 0.614636 0.348998 0.022 Uiso 1 1 calc R U . . .
N100 N 0.66973(12) 1.0893(3) 0.39130(18) 0.0470(7) Uani 1 1 d . . . . .
C100 C 0.64331(12) 0.9790(4) 0.36344(17) 0.0340(6) Uani 1 1 d . . . . .
C101 C 0.60931(15) 0.8373(3) 0.32702(19) 0.0425(7) Uani 1 1 d . . . . .
H10A H 0.576044 0.826410 0.340828 0.064 Uiso 1 1 calc R U . . .
H10B H 0.639733 0.753626 0.353467 0.064 Uiso 1 1 calc R U . . .
H10C H 0.589338 0.836725 0.262301 0.064 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 2.6500(4) . ?
I1 Cu1 2.7071(3) 5_676 ?
Cu1 N11 2.0226(17) . ?
Cu1 N21 2.0518(17) 4 ?
Cu1 Cu1 2.9706(6) 5_676 ?
N11 C11 1.324(3) . ?
N11 C12 1.395(2) . ?
N12 C11 1.366(2) . ?
N12 C13 1.385(2) . ?
N12 H12 0.8800 . ?
C11 C27 1.450(3) . ?
C12 C13 1.397(3) . ?
C12 C17 1.397(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N21 C25 1.342(3) . ?
N21 C21 1.345(3) . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 C26 1.471(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.338(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N100 C100 1.134(4) . ?
C100 C101 1.460(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 67.345(11) . 5_676 ?
N11 Cu1 N21 119.90(7) . 4 ?
N11 Cu1 I1 110.78(5) . . ?
N21 Cu1 I1 106.52(5) 4 . ?
N11 Cu1 I1 102.29(5) . 5_676 ?
N21 Cu1 I1 104.61(5) 4 5_676 ?
I1 Cu1 I1 112.656(11) . 5_676 ?
N11 Cu1 Cu1 120.70(5) . 5_676 ?
N21 Cu1 Cu1 118.91(5) 4 5_676 ?
I1 Cu1 Cu1 57.244(10) . 5_676 ?
I1 Cu1 Cu1 55.412(11) 5_676 5_676 ?
C11 N11 C12 105.53(16) . . ?
C11 N11 Cu1 128.87(14) . . ?
C12 N11 Cu1 124.41(13) . . ?
C11 N12 C13 107.29(17) . . ?
C11 N12 H12 126.4 . . ?
C13 N12 H12 126.4 . . ?
N11 C11 N12 112.17(17) . . ?
N11 C11 C27 124.15(18) . . ?
N12 C11 C27 123.66(18) . . ?
N11 C12 C13 109.46(17) . . ?
N11 C12 C17 130.12(19) . . ?
C13 C12 C17 120.40(18) . . ?
N12 C13 C14 131.9(2) . . ?
N12 C13 C12 105.50(16) . . ?
C14 C13 C12 122.57(19) . . ?
C15 C14 C13 116.3(2) . . ?
C15 C14 H14 121.8 . . ?
C13 C14 H14 121.8 . . ?
C14 C15 C16 121.7(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C12 117.2(2) . . ?
C16 C17 H17 121.4 . . ?
C12 C17 H17 121.4 . . ?
C25 N21 C21 116.71(18) . . ?
C25 N21 Cu1 120.17(14) . 4_545 ?
C21 N21 Cu1 122.99(14) . 4_545 ?
N21 C21 C22 123.56(19) . . ?
N21 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 116.97(19) . . ?
C22 C23 C26 123.58(19) . . ?
C24 C23 C26 119.45(19) . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N21 C25 C24 123.3(2) . . ?
N21 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C27 C26 C23 124.4(2) . . ?
C27 C26 H26 117.8 . . ?
C23 C26 H26 117.8 . . ?
C26 C27 C11 124.36(19) . . ?
C26 C27 H27 117.8 . . ?
C11 C27 H27 117.8 . . ?
N100 C100 C101 179.6(3) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_CP2
_database_code_depnum_ccdc_archive 'CCDC 2341926'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 Br Cu N4'
_chemical_formula_weight         405.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.814(3)
_cell_length_b                   8.7919(9)
_cell_length_c                   18.115(2)
_cell_angle_alpha                90
_cell_angle_beta                 123.312(4)
_cell_angle_gamma                90
_cell_volume                     3302.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3705
_cell_measurement_theta_min      3.098
_cell_measurement_theta_max      27.292

_exptl_crystal_description       blocks
_exptl_crystal_colour            reddish_brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.743
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25188
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.098
_diffrn_reflns_theta_max         27.292
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3705
_reflns_number_gt                3097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+0.4962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3705
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.49626(2) 0.08078(2) -0.10885(2) 0.04202(9) Uani 1 1 d . . . . .
Cu1 Cu 0.54662(2) 0.13184(3) 0.05350(2) 0.04520(10) Uani 1 1 d . . . . .
N3 N 0.50784(8) 0.5424(2) 0.13183(12) 0.0395(4) Uani 1 1 d . . . . .
H3 H 0.520217 0.623970 0.163220 0.047 Uiso 1 1 calc R U . . .
N1 N 0.85756(8) 0.5849(2) 0.38269(12) 0.0373(4) Uani 1 1 d . . . . .
N2 N 0.51308(7) 0.32541(19) 0.07216(11) 0.0342(4) Uani 1 1 d . . . . .
C9 C 0.44919(9) 0.3531(2) 0.04347(13) 0.0336(4) Uani 1 1 d . . . . .
C8 C 0.54629(10) 0.4420(2) 0.12407(14) 0.0346(4) Uani 1 1 d . . . . .
C14 C 0.44553(10) 0.4893(2) 0.08014(14) 0.0366(5) Uani 1 1 d . . . . .
C3 C 0.72268(10) 0.5585(2) 0.28694(15) 0.0383(5) Uani 1 1 d . . . . .
C7 C 0.61557(10) 0.4577(2) 0.16952(15) 0.0391(5) Uani 1 1 d . . . . .
H7 H 0.635942 0.400848 0.148356 0.047 Uiso 1 1 calc R U . . .
C1 C 0.82407(11) 0.5168(3) 0.30338(15) 0.0453(5) Uani 1 1 d . . . . .
H1 H 0.846676 0.477744 0.280295 0.054 Uiso 1 1 calc R U . . .
C2 C 0.75819(11) 0.5019(3) 0.25458(15) 0.0470(6) Uani 1 1 d . . . . .
H2 H 0.737283 0.453920 0.199856 0.056 Uiso 1 1 calc R U . . .
C6 C 0.65244(10) 0.5465(3) 0.23895(15) 0.0441(5) Uani 1 1 d . . . . .
H6 H 0.631849 0.606114 0.258722 0.053 Uiso 1 1 calc R U . . .
C10 C 0.39383(10) 0.2686(3) -0.01327(15) 0.0438(5) Uani 1 1 d . . . . .
H10 H 0.395809 0.178431 -0.038516 0.053 Uiso 1 1 calc R U . . .
C11 C 0.33610(11) 0.3241(3) -0.03042(17) 0.0553(6) Uani 1 1 d . . . . .
H11 H 0.298377 0.269947 -0.067779 0.066 Uiso 1 1 calc R U . . .
C13 C 0.38752(12) 0.5457(3) 0.06356(17) 0.0502(6) Uani 1 1 d . . . . .
H13 H 0.385492 0.635641 0.088923 0.060 Uiso 1 1 calc R U . . .
C5 C 0.82348(11) 0.6354(3) 0.41457(15) 0.0466(6) Uani 1 1 d . . . . .
H5 H 0.845666 0.679181 0.470497 0.056 Uiso 1 1 calc R U . . .
C4 C 0.75761(11) 0.6264(3) 0.36944(16) 0.0472(6) Uani 1 1 d . . . . .
H4 H 0.736298 0.665936 0.394300 0.057 Uiso 1 1 calc R U . . .
C12 C 0.33297(11) 0.4606(3) 0.00728(18) 0.0550(6) Uani 1 1 d . . . . .
H12 H 0.293134 0.494848 -0.005937 0.066 Uiso 1 1 calc R U . . .
C2A C 0.86581(15) 0.4857(4) 0.6440(2) 0.0671(8) Uani 1 1 d . . . . .
N1A N 0.83621(16) 0.5913(4) 0.6134(2) 0.0963(10) Uani 1 1 d . . . . .
C1A C 0.90512(18) 0.3501(4) 0.6839(2) 0.0842(10) Uani 1 1 d . . . . .
H1A1 H 0.932955 0.336928 0.663002 0.126 Uiso 1 1 calc R U . . .
H1A2 H 0.877613 0.262862 0.668099 0.126 Uiso 1 1 calc R U . . .
H1A3 H 0.930713 0.361155 0.747013 0.126 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
Br1 Cu1 2.5251(5) . ?
Br1 Cu1 2.6084(4) 5_655 ?
Cu1 N2 2.0031(17) . ?
Cu1 N1 2.0348(17) 4_645 ?
N3 C8 1.363(3) . ?
N3 C14 1.377(3) . ?
N3 H3 0.8600 . ?
N1 C5 1.335(3) . ?
N1 C1 1.342(3) . ?
N2 C8 1.328(3) . ?
N2 C9 1.392(2) . ?
C9 C10 1.395(3) . ?
C9 C14 1.396(3) . ?
C8 C7 1.448(3) . ?
C14 C13 1.390(3) . ?
C3 C4 1.385(3) . ?
C3 C2 1.391(3) . ?
C3 C6 1.463(3) . ?
C7 C6 1.328(3) . ?
C7 H7 0.9300 . ?
C1 C2 1.373(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(4) . ?
C11 H11 0.9300 . ?
C13 C12 1.384(4) . ?
C13 H13 0.9300 . ?
C5 C4 1.371(3) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C2A N1A 1.123(4) . ?
C2A C1A 1.457(5) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 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
Cu1 Br1 Cu1 74.043(13) . 5_655 ?
N2 Cu1 N1 122.73(7) . 4_645 ?
N2 Cu1 Br1 111.21(5) . . ?
N1 Cu1 Br1 107.59(5) 4_645 . ?
N2 Cu1 Br1 104.42(5) . 5_655 ?
N1 Cu1 Br1 103.43(5) 4_645 5_655 ?
Br1 Cu1 Br1 105.958(13) . 5_655 ?
C8 N3 C14 107.35(17) . . ?
C8 N3 H3 126.3 . . ?
C14 N3 H3 126.3 . . ?
C5 N1 C1 116.40(18) . . ?
C5 N1 Cu1 120.44(15) . 4_655 ?
C1 N1 Cu1 122.82(15) . 4_655 ?
C8 N2 C9 105.41(16) . . ?
C8 N2 Cu1 128.43(13) . . ?
C9 N2 Cu1 125.41(13) . . ?
C10 C9 C14 120.83(19) . . ?
C10 C9 N2 129.84(19) . . ?
C14 C9 N2 109.33(17) . . ?
N2 C8 N3 112.09(17) . . ?
N2 C8 C7 123.88(19) . . ?
N3 C8 C7 124.00(19) . . ?
N3 C14 C13 132.0(2) . . ?
N3 C14 C9 105.80(17) . . ?
C13 C14 C9 122.2(2) . . ?
C4 C3 C2 116.3(2) . . ?
C4 C3 C6 120.5(2) . . ?
C2 C3 C6 123.2(2) . . ?
C6 C7 C8 125.4(2) . . ?
C6 C7 H7 117.3 . . ?
C8 C7 H7 117.3 . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C7 C6 C3 125.5(2) . . ?
C7 C6 H6 117.2 . . ?
C3 C6 H6 117.2 . . ?
C11 C10 C9 117.3(2) . . ?
C11 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C12 C13 C14 116.4(2) . . ?
C12 C13 H13 121.8 . . ?
C14 C13 H13 121.8 . . ?
N1 C5 C4 123.6(2) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N1A C2A C1A 179.1(4) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_CP3
_database_code_depnum_ccdc_archive 'CCDC 2341927'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8.50 H9 Cu I N2 O0.50'
_chemical_formula_weight         337.62

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.585(3)
_cell_length_b                   4.2265(5)
_cell_length_c                   20.016(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1995.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4255
_cell_measurement_theta_min      2.004
_cell_measurement_theta_max      27.455

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.240
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23907
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             4255
_reflns_number_gt                3502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    0.902

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4255
_refine_ls_number_parameters     223
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.47748(5) -0.2073(3) 0.71422(7) 0.0205(3) Uani 1 1 d . . . . .
I2 I 0.32236(5) -0.6497(3) 0.65525(6) 0.0210(3) Uani 1 1 d . . . . .
Cu1 Cu 0.59147(11) 0.7202(6) 0.24384(12) 0.0251(6) Uani 1 1 d . . . . .
Cu2 Cu 0.38690(10) -0.1502(6) 0.63900(11) 0.0235(6) Uani 1 1 d . . . . .
N11 N 0.6206(7) 0.761(4) 0.3394(8) 0.024(3) Uani 1 1 d . U . . .
N12 N 0.6337(6) 0.682(4) 0.4471(8) 0.018(3) Uani 1 1 d . U . . .
H12 H 0.628777 0.607282 0.487701 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6000(8) 0.619(5) 0.3940(9) 0.018(3) Uani 1 1 d . U . . .
C12 C 0.6679(8) 0.923(5) 0.3589(9) 0.018(3) Uani 1 1 d . U . . .
C13 C 0.6767(8) 0.880(4) 0.4275(10) 0.020(3) Uani 1 1 d . U . . .
C14 C 0.7218(8) 1.003(5) 0.4620(10) 0.026(4) Uani 1 1 d . U . . .
H14 H 0.727870 0.959163 0.508031 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7601(8) 1.206(5) 0.4238(12) 0.030(4) Uani 1 1 d . U . . .
H15 H 0.791041 1.308687 0.445125 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7505(9) 1.247(5) 0.3563(12) 0.029(4) Uani 1 1 d . U . . .
H16 H 0.776952 1.371571 0.331966 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7051(8) 1.120(4) 0.3216(10) 0.021(3) Uani 1 1 d . U . . .
H17 H 0.699107 1.162200 0.275554 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4785(4) 0.109(3) 0.4618(5) 0.017(3) Uani 1 1 d G U . . .
C22 C 0.4633(4) 0.052(3) 0.5278(4) 0.024(4) Uani 1 1 d G U . . .
H22 H 0.486222 0.130601 0.563178 0.029 Uiso 1 1 calc R U . . .
N21 N 0.4144(5) -0.119(3) 0.5421(4) 0.020(3) Uani 1 1 d G U . . .
C23 C 0.3809(4) -0.233(3) 0.4904(6) 0.027(4) Uani 1 1 d G U . . .
H23 H 0.347482 -0.350214 0.500177 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3961(5) -0.176(3) 0.4244(5) 0.019(3) Uani 1 1 d G U . . .
H24 H 0.373140 -0.254283 0.389077 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4449(5) -0.005(3) 0.4101(4) 0.019(3) Uani 1 1 d G U . . .
H25 H 0.455339 0.034091 0.365027 0.022 Uiso 1 1 calc R U . . .
C26 C 0.5295(8) 0.298(5) 0.4537(10) 0.022(4) Uani 1 1 d . U . . .
H26 H 0.550136 0.340074 0.493426 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5515(9) 0.421(5) 0.3968(9) 0.022(4) Uani 1 1 d . U . . .
H27 H 0.533157 0.371120 0.355917 0.026 Uiso 1 1 calc R U . . .
O100 O 0.6183(8) 0.434(7) 0.5750(9) 0.081(8) Uani 1 1 d . . . . .
N100 N 0.6379(6) 0.504(5) 0.6850(10) 0.032(4) Uani 1 1 d . U . . .
C100 C 0.6049(10) 0.382(6) 0.6360(11) 0.038(5) Uani 1 1 d . U . . .
H100 H 0.572478 0.258787 0.646759 0.046 Uiso 1 1 calc R U . . .
C101 C 0.6870(12) 0.712(8) 0.6705(17) 0.072(10) Uani 1 1 d . U . . .
H10A H 0.688634 0.754983 0.622406 0.108 Uiso 1 1 calc R U . . .
H10B H 0.722058 0.606662 0.684540 0.108 Uiso 1 1 calc R U . . .
H10C H 0.682807 0.911623 0.694873 0.108 Uiso 1 1 calc R U . . .
C102 C 0.6261(10) 0.442(5) 0.7543(11) 0.030(4) Uani 1 1 d . U . . .
H10D H 0.609653 0.630854 0.774921 0.045 Uiso 1 1 calc R U . . .
H10E H 0.661311 0.385612 0.777325 0.045 Uiso 1 1 calc R U . . .
H10F H 0.599130 0.265754 0.757735 0.045 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 Cu2 2.625(3) . ?
I1 Cu1 2.690(3) 2_665 ?
I1 Cu1 2.774(3) 2_655 ?
I2 Cu2 2.623(3) . ?
I2 Cu2 2.626(3) 1_545 ?
I2 Cu1 2.713(3) 2_655 ?
Cu1 N11 2.039(17) . ?
Cu1 Cu2 2.822(3) 2_664 ?
Cu2 N21 2.049(8) . ?
N11 C11 1.34(2) . ?
N11 C12 1.37(3) . ?
N12 C11 1.35(2) . ?
N12 C13 1.37(2) . ?
N12 H12 0.8800 . ?
C11 C27 1.42(3) . ?
C12 C13 1.40(3) . ?
C12 C17 1.42(3) . ?
C13 C14 1.37(3) . ?
C14 C15 1.46(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.38(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 C22 1.3900 . ?
C21 C25 1.3900 . ?
C21 C26 1.45(2) . ?
C22 N21 1.3900 . ?
C22 H22 0.9500 . ?
N21 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.36(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O100 C100 1.28(3) . ?
N100 C100 1.35(3) . ?
N100 C102 1.44(3) . ?
N100 C101 1.48(3) . ?
C100 H100 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu1 64.15(8) . 2_665 ?
Cu2 I1 Cu1 73.58(8) . 2_655 ?
Cu1 I1 Cu1 101.34(9) 2_665 2_655 ?
Cu2 I2 Cu2 107.25(9) . 1_545 ?
Cu2 I2 Cu1 74.62(8) . 2_655 ?
Cu2 I2 Cu1 63.79(8) 1_545 2_655 ?
N11 Cu1 I1 110.2(5) . 2_664 ?
N11 Cu1 I2 111.7(5) . 2_654 ?
I1 Cu1 I2 113.13(9) 2_664 2_654 ?
N11 Cu1 I1 117.6(5) . 2_654 ?
I1 Cu1 I1 101.34(9) 2_664 2_654 ?
I2 Cu1 I1 102.33(9) 2_654 2_654 ?
N11 Cu1 Cu2 125.6(5) . 2_664 ?
I1 Cu1 Cu2 56.81(7) 2_664 2_664 ?
I2 Cu1 Cu2 56.60(7) 2_654 2_664 ?
I1 Cu1 Cu2 116.76(10) 2_654 2_664 ?
N21 Cu2 I1 106.9(3) . . ?
N21 Cu2 I2 110.7(3) . . ?
I1 Cu2 I2 109.10(10) . . ?
N21 Cu2 I2 104.4(4) . 1_565 ?
I1 Cu2 I2 118.35(9) . 1_565 ?
I2 Cu2 I2 107.25(9) . 1_565 ?
N21 Cu2 Cu1 127.2(3) . 2_665 ?
I1 Cu2 Cu1 59.04(7) . 2_665 ?
I2 Cu2 Cu1 122.07(10) . 2_665 ?
I2 Cu2 Cu1 59.61(8) 1_565 2_665 ?
C11 N11 C12 106.7(16) . . ?
C11 N11 Cu1 127.3(14) . . ?
C12 N11 Cu1 125.8(13) . . ?
C11 N12 C13 109.2(16) . . ?
C11 N12 H12 125.4 . . ?
C13 N12 H12 125.4 . . ?
N11 C11 N12 110.0(17) . . ?
N11 C11 C27 126.2(18) . . ?
N12 C11 C27 123.8(17) . . ?
N11 C12 C13 109.6(16) . . ?
N11 C12 C17 130.4(18) . . ?
C13 C12 C17 120.0(18) . . ?
C14 C13 N12 131.5(19) . . ?
C14 C13 C12 124.0(19) . . ?
N12 C13 C12 104.4(17) . . ?
C13 C14 C15 116.0(19) . . ?
C13 C14 H14 122.0 . . ?
C15 C14 H14 122.0 . . ?
C16 C15 C14 119.0(19) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 125(2) . . ?
C15 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C16 C17 C12 116.3(19) . . ?
C16 C17 H17 121.9 . . ?
C12 C17 H17 121.9 . . ?
C22 C21 C25 120.0 . . ?
C22 C21 C26 114.6(10) . . ?
C25 C21 C26 125.4(10) . . ?
N21 C22 C21 120.0 . . ?
N21 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 N21 C23 120.0 . . ?
C22 N21 Cu2 119.4(6) . . ?
C23 N21 Cu2 120.1(6) . . ?
C24 C23 N21 120.0 . . ?
C24 C23 H23 120.0 . . ?
N21 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C21 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21 C25 H25 120.0 . . ?
C27 C26 C21 128.6(18) . . ?
C27 C26 H26 115.7 . . ?
C21 C26 H26 115.7 . . ?
C26 C27 C11 124.8(18) . . ?
C26 C27 H27 117.6 . . ?
C11 C27 H27 117.6 . . ?
C100 N100 C102 121.1(19) . . ?
C100 N100 C101 122(2) . . ?
C102 N100 C101 116.7(19) . . ?
O100 C100 N100 119(2) . . ?
O100 C100 H100 120.5 . . ?
N100 C100 H100 120.5 . . ?
N100 C101 H10A 109.5 . . ?
N100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N100 C102 H10D 109.5 . . ?
N100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?

_refine_diff_density_max         2.443
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.279


# start Validation Reply Form
_vrf_PLAT342_CP3                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02462 Ang.  
RESPONSE:  Weakly diffracting crystals containing heavily difracting Cu and I 
atoms resulted in the low C-C bond resolution. 
;
# end Validation Reply Form

