# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2017309'
loop_
_audit_author_name
_audit_author_address
'Carla Bazzicalupi'
;University of Firenze
Italy
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H18 Cu I4 N4'
_chemical_formula_weight         777.43

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.586(2)
_cell_length_b                   9.296(2)
_cell_length_c                   12.161(3)
_cell_angle_alpha                93.253(11)
_cell_angle_beta                 94.373(10)
_cell_angle_gamma                92.131(10)
_cell_volume                     965.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6780
_cell_measurement_theta_min      2.196
_cell_measurement_theta_max      26.421

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.674
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.523
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26430
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3967
_reflns_number_gt                3430
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_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)+(0.0157P)²+1.1867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3967
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
I2 I 0.20736(3) 0.61623(3) 0.82064(3) 0.01840(8) Uani 1 1 d . . . . .
I1 I 0.10426(4) 0.33512(3) 0.89401(3) 0.02180(9) Uani 1 1 d . . . . .
I3 I 0.32748(4) 0.88315(3) 0.73844(3) 0.02375(9) Uani 1 1 d . . . . .
I4 I 0.67761(4) 0.75361(4) 0.44958(3) 0.02510(10) Uani 1 1 d . . . . .
Cu Cu 0.40713(7) 0.71926(6) 0.33072(5) 0.01722(13) Uani 1 1 d . . . . .
N1 N 0.3018(4) 0.8601(4) 0.2420(3) 0.0165(8) Uani 1 1 d . . . . .
N4 N 0.4702(4) 0.6519(4) 0.1797(3) 0.0172(9) Uani 1 1 d . . . . .
H4 H 0.5773 0.6130 0.1859 0.021 Uiso 1 1 calc R U . . .
N3 N 0.3186(5) 0.5109(4) 0.3404(4) 0.0239(10) Uani 1 1 d . . . . .
H3 H 0.3763 0.4626 0.4016 0.029 Uiso 1 1 calc R U . . .
N2 N 0.2509(5) 0.7818(5) 0.4406(4) 0.0258(10) Uani 1 1 d . . . . .
H2 H 0.3104 0.8240 0.5096 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3380(6) 0.8719(5) 0.1383(4) 0.0178(10) Uani 1 1 d . . . . .
C5 C 0.1881(6) 0.9343(5) 0.2846(4) 0.0206(11) Uani 1 1 d . . . . .
C2 C 0.2617(6) 0.9677(6) 0.0717(5) 0.0272(12) Uani 1 1 d . . . . .
H2A H 0.2852 0.9756 -0.0028 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4651(6) 0.7744(5) 0.1065(4) 0.0217(11) Uani 1 1 d . . . . .
H11A H 0.4442 0.7377 0.0285 0.026 Uiso 1 1 calc R U . . .
H11B H 0.5671 0.8287 0.1139 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1499(7) 1.0516(6) 0.1175(5) 0.0327(14) Uani 1 1 d . . . . .
H3A H 0.0997 1.1217 0.0750 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1559(6) 0.5390(6) 0.3679(5) 0.0268(12) Uani 1 1 d . . . . .
H8A H 0.1018 0.4485 0.3861 0.032 Uiso 1 1 calc R U . . .
H8B H 0.0963 0.5785 0.3044 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3342(6) 0.4318(5) 0.2334(5) 0.0259(12) Uani 1 1 d . . . . .
H9A H 0.2407 0.3671 0.2144 0.031 Uiso 1 1 calc R U . . .
H9B H 0.4268 0.3716 0.2395 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1113(6) 1.0345(6) 0.2230(5) 0.0287(13) Uani 1 1 d . . . . .
H4A H 0.0329 1.0904 0.2535 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3514(6) 0.5342(5) 0.1432(4) 0.0214(11) Uani 1 1 d . . . . .
H10A H 0.3838 0.4809 0.0765 0.026 Uiso 1 1 calc R U . . .
H10B H 0.2494 0.5764 0.1238 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1466(6) 0.8926(6) 0.3962(5) 0.0271(12) Uani 1 1 d . . . . .
H6A H 0.1547 0.9792 0.4478 0.033 Uiso 1 1 calc R U . . .
H6B H 0.0369 0.8544 0.3908 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1676(6) 0.6471(6) 0.4668(5) 0.0299(13) Uani 1 1 d . . . . .
H7A H 0.0614 0.6689 0.4876 0.036 Uiso 1 1 calc R U . . .
H7B H 0.2244 0.6051 0.5305 0.036 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
I2 I3 2.9101(8) . ?
I2 I1 2.9363(8) . ?
I4 Cu 2.6392(9) . ?
Cu N1 1.948(4) . ?
Cu N4 2.025(4) . ?
Cu N2 2.042(4) . ?
Cu N3 2.068(4) . ?
N1 C1 1.331(6) . ?
N1 C5 1.336(6) . ?
N4 C10 1.493(6) . ?
N4 C11 1.485(6) . ?
N3 C9 1.475(7) . ?
N3 C8 1.490(7) . ?
N2 C7 1.481(7) . ?
N2 C6 1.488(7) . ?
C1 C2 1.386(7) . ?
C1 C11 1.504(7) . ?
C5 C4 1.384(7) . ?
C5 C6 1.497(8) . ?
C2 C3 1.389(8) . ?
C3 C4 1.365(9) . ?
C8 C7 1.517(8) . ?
C9 C10 1.504(7) . ?

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
I3 I2 I1 175.536(15) . . ?
N1 Cu N4 80.67(17) . . ?
N1 Cu N2 82.26(18) . . ?
N4 Cu N2 154.18(16) . . ?
N1 Cu N3 122.86(16) . . ?
N4 Cu N3 85.91(18) . . ?
N2 Cu N3 87.24(19) . . ?
N1 Cu I4 127.65(11) . . ?
N4 Cu I4 102.96(11) . . ?
N2 Cu I4 102.80(12) . . ?
N3 Cu I4 109.47(11) . . ?
C1 N1 C5 122.1(4) . . ?
C1 N1 Cu 118.8(3) . . ?
C5 N1 Cu 118.9(4) . . ?
C10 N4 C11 112.9(4) . . ?
C10 N4 Cu 103.2(3) . . ?
C11 N4 Cu 109.3(3) . . ?
C9 N3 C8 116.0(4) . . ?
C9 N3 Cu 108.0(3) . . ?
C8 N3 Cu 100.6(3) . . ?
C7 N2 C6 114.2(4) . . ?
C7 N2 Cu 105.3(3) . . ?
C6 N2 Cu 111.7(3) . . ?
N1 C1 C2 120.3(5) . . ?
N1 C1 C11 113.1(4) . . ?
C2 C1 C11 126.5(5) . . ?
N1 C5 C4 119.9(5) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 124.7(5) . . ?
C3 C2 C1 117.9(5) . . ?
N4 C11 C1 109.1(4) . . ?
C4 C3 C2 120.7(5) . . ?
N3 C8 C7 107.1(4) . . ?
N3 C9 C10 111.0(4) . . ?
C3 C4 C5 118.9(5) . . ?
N4 C10 C9 110.5(4) . . ?
N2 C6 C5 111.8(4) . . ?
N2 C7 C8 110.5(4) . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.210



#===END
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2017311'
loop_
_audit_author_name
_audit_author_address
'Carla Bazzicalupi'
;University of Firenze
Italy
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H24 Cu I8 N4'
_chemical_formula_weight         1327.11

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.549(3)
_cell_length_b                   9.513(2)
_cell_length_c                   18.843(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.482(6)
_cell_angle_gamma                90
_cell_volume                     2884.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6253
_cell_measurement_theta_min      2.287
_cell_measurement_theta_max      30.745

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.056
_exptl_crystal_F_000             2356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.328
_shelx_estimated_absorpt_T_min   0.166
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89278
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         30.745
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8977
_reflns_number_gt                7558
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_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)+(0.0628P)²+16.2605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8977
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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
I4 I 0.70254(2) 0.31732(4) 0.45123(2) 0.02023(9) Uani 1 1 d . . . . .
I1 I 0.46065(3) -0.18540(4) 0.35199(3) 0.02838(10) Uani 1 1 d . . . . .
I8 I 0.02373(2) 0.33354(4) 0.19382(2) 0.02082(9) Uani 1 1 d . . . . .
I2 I 0.49173(2) 0.10766(4) 0.35578(2) 0.01983(9) Uani 1 1 d . . . . .
I7 I -0.02761(2) 0.62899(4) 0.10943(2) 0.02059(9) Uani 1 1 d . . . . .
I6 I -0.07586(3) 0.89267(4) 0.05597(2) 0.02328(9) Uani 1 1 d . . . . .
I3 I 0.52387(3) 0.42296(4) 0.36758(2) 0.02486(9) Uani 1 1 d . . . . .
I5 I 0.85829(3) 0.23497(4) 0.52945(2) 0.02616(10) Uani 1 1 d . . . . .
Cu Cu 0.18629(4) 0.29542(7) 0.24624(4) 0.01463(13) Uani 1 1 d . . . . .
N4 N 0.1974(3) 0.0812(5) 0.2293(3) 0.0180(9) Uani 1 1 d . . . . .
N1 N 0.2474(3) 0.2404(5) 0.3440(2) 0.0153(8) Uani 1 1 d . . . . .
N3 N 0.2449(3) 0.3248(5) 0.1605(3) 0.0197(9) Uani 1 1 d . . . . .
N2 N 0.2306(3) 0.4937(5) 0.2830(3) 0.0214(10) Uani 1 1 d . . . . .
C13 C 0.1305(4) 0.0084(6) 0.1749(3) 0.0213(11) Uani 1 1 d . . . . .
H13A H 0.1223 0.0559 0.1276 0.032 Uiso 1 1 calc R U . . .
H13B H 0.1465 -0.0896 0.1699 0.032 Uiso 1 1 calc R U . . .
H13C H 0.0786 0.0111 0.1916 0.032 Uiso 1 1 calc R U . . .
C1 C 0.2561(4) 0.1034(6) 0.3606(3) 0.0179(10) Uani 1 1 d . . . . .
C3 C 0.3459(4) 0.1592(7) 0.4751(3) 0.0226(12) Uani 1 1 d . . . . .
H3 H 0.3794 0.1314 0.5211 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2887(4) 0.3386(6) 0.3892(3) 0.0185(10) Uani 1 1 d . . . . .
C2 C 0.3038(4) 0.0587(7) 0.4275(3) 0.0215(11) Uani 1 1 d . . . . .
H2 H 0.3074 -0.0381 0.4401 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2772(4) 0.0830(6) 0.2047(3) 0.0203(11) Uani 1 1 d . . . . .
H12A H 0.2893 -0.0127 0.1893 0.024 Uiso 1 1 calc R U . . .
H12B H 0.3232 0.1113 0.2460 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2098(4) 0.0092(6) 0.3007(3) 0.0192(10) Uani 1 1 d . . . . .
H14A H 0.2416 -0.0786 0.2999 0.023 Uiso 1 1 calc R U . . .
H14B H 0.1552 -0.0158 0.3101 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3396(4) 0.3006(7) 0.4561(3) 0.0235(12) Uani 1 1 d . . . . .
H4 H 0.3694 0.3699 0.4882 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2726(4) 0.1837(6) 0.1420(3) 0.0213(11) Uani 1 1 d . . . . .
H11A H 0.3279 0.1914 0.1308 0.026 Uiso 1 1 calc R U . . .
H11B H 0.2331 0.1471 0.0981 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2754(4) 0.4857(7) 0.3619(3) 0.0262(13) Uani 1 1 d . . . . .
H6A H 0.3299 0.5329 0.3685 0.031 Uiso 1 1 calc R U . . .
H6B H 0.2428 0.5370 0.3916 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2888(6) 0.5344(8) 0.2367(4) 0.0408(19) Uani 1 1 d . . . . .
H8A H 0.3379 0.5819 0.2675 0.049 Uiso 1 1 calc R U . . .
H8B H 0.2608 0.6020 0.1990 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1647(5) 0.6047(7) 0.2781(4) 0.0312(15) Uani 1 1 d . . . . .
H7A H 0.1267 0.5775 0.3085 0.047 Uiso 1 1 calc R U . . .
H7B H 0.1910 0.6947 0.2952 0.047 Uiso 1 1 calc R U . . .
H7C H 0.1336 0.6142 0.2273 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1978(5) 0.3977(8) 0.0953(4) 0.0338(16) Uani 1 1 d . . . . .
H10A H 0.1508 0.3393 0.0709 0.051 Uiso 1 1 calc R U . . .
H10B H 0.1772 0.4875 0.1096 0.051 Uiso 1 1 calc R U . . .
H10C H 0.2341 0.4152 0.0618 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3173(5) 0.4086(8) 0.1999(5) 0.0361(17) Uani 1 1 d . . . . .
H9A H 0.3498 0.4409 0.1650 0.043 Uiso 1 1 calc R U . . .
H9B H 0.3538 0.3489 0.2370 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
I4 I5 2.7673(7) . ?
I1 I2 2.8329(7) . ?
I8 Cu 2.6654(9) . ?
I2 I3 3.0454(7) . ?
I7 I6 2.7514(6) . ?
Cu N1 1.954(5) . ?
Cu N4 2.078(5) . ?
Cu N2 2.083(5) . ?
Cu N3 2.089(5) . ?
N4 C14 1.481(7) . ?
N4 C13 1.493(7) . ?
N4 C12 1.498(8) . ?
N1 C5 1.339(7) . ?
N1 C1 1.340(7) . ?
N3 C10 1.466(8) . ?
N3 C9 1.485(9) . ?
N3 C11 1.485(8) . ?
N2 C8 1.494(9) . ?
N2 C6 1.501(8) . ?
N2 C7 1.505(8) . ?
C1 C2 1.389(8) . ?
C1 C14 1.503(8) . ?
C3 C2 1.384(9) . ?
C3 C4 1.390(9) . ?
C5 C4 1.391(8) . ?
C5 C6 1.489(9) . ?
C12 C11 1.509(8) . ?
C8 C9 1.513(11) . ?

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
I1 I2 I3 177.14(2) . . ?
N1 Cu N4 80.63(19) . . ?
N1 Cu N2 82.21(19) . . ?
N4 Cu N2 154.5(2) . . ?
N1 Cu N3 122.2(2) . . ?
N4 Cu N3 86.48(19) . . ?
N2 Cu N3 86.9(2) . . ?
N1 Cu I8 129.88(14) . . ?
N4 Cu I8 101.23(14) . . ?
N2 Cu I8 104.26(15) . . ?
N3 Cu I8 107.82(15) . . ?
C14 N4 C13 109.4(4) . . ?
C14 N4 C12 110.0(5) . . ?
C13 N4 C12 111.1(5) . . ?
C14 N4 Cu 108.2(3) . . ?
C13 N4 Cu 118.8(4) . . ?
C12 N4 Cu 98.8(3) . . ?
C5 N1 C1 121.2(5) . . ?
C5 N1 Cu 119.2(4) . . ?
C1 N1 Cu 119.0(4) . . ?
C10 N3 C9 112.0(6) . . ?
C10 N3 C11 111.3(5) . . ?
C9 N3 C11 110.2(5) . . ?
C10 N3 Cu 117.3(4) . . ?
C9 N3 Cu 98.7(4) . . ?
C11 N3 Cu 106.5(3) . . ?
C8 N2 C6 110.8(6) . . ?
C8 N2 C7 109.8(6) . . ?
C6 N2 C7 106.3(5) . . ?
C8 N2 Cu 105.4(4) . . ?
C6 N2 Cu 109.7(4) . . ?
C7 N2 Cu 114.9(4) . . ?
N1 C1 C2 121.2(5) . . ?
N1 C1 C14 113.3(5) . . ?
C2 C1 C14 125.5(5) . . ?
C2 C3 C4 120.3(6) . . ?
N1 C5 C4 120.4(6) . . ?
N1 C5 C6 115.0(5) . . ?
C4 C5 C6 124.5(5) . . ?
C3 C2 C1 118.1(6) . . ?
N4 C12 C11 111.2(5) . . ?
N4 C14 C1 110.2(4) . . ?
C3 C4 C5 118.6(6) . . ?
N3 C11 C12 110.7(5) . . ?
C5 C6 N2 112.9(5) . . ?
N2 C8 C9 112.1(6) . . ?
N3 C9 C8 110.6(6) . . ?

_refine_diff_density_max         1.543
_refine_diff_density_min         -2.578
_refine_diff_density_rms         0.394


# start Validation Reply Form
_vrf_PLAT434_shelx               
;
PROBLEM: Short Inter HL..HL Contact I7 ..I8 3.24 Ang.
RESPONSE: these are long intramolecular distances featuring the I7- polyiodides. 
All these distances are discussed in the manuscript
;
# end Validation Reply Form
#===END
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2017310'
loop_
_audit_author_name
_audit_author_address
'Carla Bazzicalupi'
;University of Firenze
Italy
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H20 Cu I8 N4'
_chemical_formula_weight         1299.06

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'

_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                   33.318(6)
_cell_length_b                   9.3647(18)
_cell_length_c                   18.328(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.300(9)
_cell_angle_gamma                90
_cell_volume                     5429.5(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2340
_cell_measurement_theta_min      2.268
_cell_measurement_theta_max      24.106

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.178
_exptl_crystal_F_000             4584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    9.909
_shelx_estimated_absorpt_T_min   0.242
_shelx_estimated_absorpt_T_max   0.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61942
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4972
_reflns_number_gt                4792
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_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)+(0.0293P)²+296.8002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4972
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002

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
I2 I 0.7530(9) 0.577(3) 0.7990(9) 0.035(3) Uani 0.34(6) 1 d . . P . .
I2' I 0.7583(2) 0.6153(17) 0.8006(4) 0.0307(12) Uani 0.66(6) 1 d . . P . .
I5 I 0.7500 0.2500 0.5000 0.01617(16) Uani 1 2 d S . P . .
I7 I 0.91036(2) 0.48639(6) 0.55018(3) 0.01600(13) Uani 1 1 d . . . . .
I4 I 0.71108(2) 0.53215(6) 0.46202(3) 0.01834(13) Uani 1 1 d . . . . .
I3 I 0.73610(2) 0.59051(6) 0.64390(3) 0.01873(13) Uani 1 1 d . . . . .
I6 I 0.82877(2) 0.58331(6) 0.51656(3) 0.01945(13) Uani 1 1 d . . . . .
I8 I 1.0000 0.35656(9) 0.7500 0.02350(18) Uani 1 2 d S T P . .
I9 I 1.00329(2) 0.35287(7) 0.59244(3) 0.02536(15) Uani 1 1 d . . . . .
Cu Cu 0.56431(3) 0.47519(11) 0.66767(5) 0.0149(2) Uani 1 1 d . . . . .
N1 N 0.6023(2) 0.6352(7) 0.7078(4) 0.0137(14) Uani 1 1 d . . . . .
N4 N 0.5726(2) 0.4463(8) 0.7827(4) 0.0185(15) Uani 1 1 d . . . . .
H4 H 0.5443 0.4298 0.7894 0.022 Uiso 1 1 calc R U . . .
N2 N 0.5797(2) 0.5206(8) 0.5694(4) 0.0169(14) Uani 1 1 d . . . . .
H2 H 0.5529 0.5295 0.5254 0.020 Uiso 1 1 calc R U . . .
N3 N 0.6075(2) 0.2939(8) 0.6807(4) 0.0217(16) Uani 1 1 d . . . . .
C5 C 0.6193(2) 0.7039(9) 0.6605(5) 0.0153(16) Uani 1 1 d . . . . .
C1 C 0.6138(3) 0.6643(9) 0.7833(5) 0.0166(17) Uani 1 1 d . . . . .
C12 C 0.5916(3) 0.5752(10) 0.8267(5) 0.0173(17) Uani 1 1 d . . . . .
H12A H 0.6119 0.5463 0.8766 0.021 Uiso 1 1 calc R U . . .
H12B H 0.5691 0.6327 0.8373 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6613(3) 0.8409(10) 0.7663(6) 0.0236(19) Uani 1 1 d . . . . .
H3A H 0.6818 0.9128 0.7868 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6328(3) 0.3367(11) 0.6317(6) 0.028(2) Uani 1 1 d . . . . .
H8A H 0.6486 0.2533 0.6216 0.034 Uiso 1 1 calc R U . . .
H8B H 0.6536 0.4107 0.6580 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6299(3) 0.2974(10) 0.7632(5) 0.026(2) Uani 1 1 d . . . . .
H10A H 0.6502 0.3780 0.7750 0.031 Uiso 1 1 calc R U . . .
H10B H 0.6461 0.2078 0.7788 0.031 Uiso 1 1 calc R U . . .
C2 C 0.6434(3) 0.7688(9) 0.8146(5) 0.0206(18) Uani 1 1 d . . . . .
H2A H 0.6514 0.7908 0.8679 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6034(3) 0.3959(10) 0.5553(5) 0.026(2) Uani 1 1 d . . . . .
H7A H 0.6204 0.4244 0.5220 0.031 Uiso 1 1 calc R U . . .
H7B H 0.5834 0.3206 0.5284 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5987(3) 0.3147(10) 0.8074(5) 0.027(2) Uani 1 1 d . . . . .
H11A H 0.5799 0.2302 0.7986 0.032 Uiso 1 1 calc R U . . .
H11B H 0.6142 0.3204 0.8631 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6494(3) 0.8091(9) 0.6887(5) 0.0211(18) Uani 1 1 d . . . . .
H4A H 0.6616 0.8583 0.6556 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6028(3) 0.6577(9) 0.5781(5) 0.0177(17) Uani 1 1 d . . . . .
H6A H 0.5836 0.7323 0.5479 0.021 Uiso 1 1 calc R U . . .
H6B H 0.6267 0.6476 0.5573 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5876(4) 0.1527(10) 0.6575(6) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.5727 0.1526 0.6021 0.055 Uiso 1 1 calc R U . . .
H9B H 0.6095 0.0786 0.6697 0.055 Uiso 1 1 calc R U . . .
H9C H 0.5674 0.1333 0.6854 0.055 Uiso 1 1 calc R U . . .
I1 I 0.49307(2) 0.36557(10) 0.60923(4) 0.03993(19) Uani 1 1 d . . . . .


_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
I2 I3 2.722(13) . ?
I2' I3 2.741(7) . ?
I5 I4 2.9293(7) 7_656 ?
I5 I4 2.9293(7) . ?
I7 I6 2.7461(9) . ?
I8 I9 2.9242(8) 2_756 ?
I8 I9 2.9242(8) . ?
Cu N1 1.950(7) . ?
Cu N4 2.057(7) . ?
Cu N2 2.066(7) . ?
Cu N3 2.189(8) . ?
Cu I1 2.4978(13) . ?
N1 C5 1.341(11) . ?
N1 C1 1.343(11) . ?
N4 C12 1.478(11) . ?
N4 C11 1.493(12) . ?
N2 C7 1.477(12) . ?
N2 C6 1.480(11) . ?
N3 C10 1.461(12) . ?
N3 C8 1.470(12) . ?
N3 C9 1.480(12) . ?
C5 C4 1.385(12) . ?
C5 C6 1.499(12) . ?
C1 C2 1.379(12) . ?
C1 C12 1.500(12) . ?
C3 C4 1.385(13) . ?
C3 C2 1.386(13) . ?
C8 C7 1.538(13) . ?
C10 C11 1.516(14) . ?

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
I4 I5 I4 180.0 7_656 . ?
I2 I3 I2' 8.3(5) . . ?
I9 I8 I9 178.64(4) 2_756 . ?
N1 Cu N4 81.5(3) . . ?
N1 Cu N2 82.1(3) . . ?
N4 Cu N2 158.5(3) . . ?
N1 Cu N3 103.2(3) . . ?
N4 Cu N3 85.0(3) . . ?
N2 Cu N3 85.4(3) . . ?
N1 Cu I1 153.4(2) . . ?
N4 Cu I1 100.9(2) . . ?
N2 Cu I1 100.0(2) . . ?
N3 Cu I1 103.4(2) . . ?
C5 N1 C1 121.8(7) . . ?
C5 N1 Cu 118.7(6) . . ?
C1 N1 Cu 119.1(6) . . ?
C12 N4 C11 113.6(7) . . ?
C12 N4 Cu 110.4(5) . . ?
C11 N4 Cu 107.3(5) . . ?
C7 N2 C6 114.6(7) . . ?
C7 N2 Cu 106.4(5) . . ?
C6 N2 Cu 110.3(5) . . ?
C10 N3 C8 114.8(8) . . ?
C10 N3 C9 110.8(7) . . ?
C8 N3 C9 111.0(8) . . ?
C10 N3 Cu 101.6(5) . . ?
C8 N3 Cu 101.9(5) . . ?
C9 N3 Cu 116.3(7) . . ?
N1 C5 C4 120.2(8) . . ?
N1 C5 C6 114.6(7) . . ?
C4 C5 C6 125.2(8) . . ?
N1 C1 C2 120.6(8) . . ?
N1 C1 C12 113.8(7) . . ?
C2 C1 C12 125.6(8) . . ?
N4 C12 C1 111.2(7) . . ?
C4 C3 C2 120.7(8) . . ?
N3 C8 C7 109.3(8) . . ?
N3 C10 C11 109.9(8) . . ?
C1 C2 C3 118.3(8) . . ?
N2 C7 C8 110.4(7) . . ?
N4 C11 C10 111.0(7) . . ?
C5 C4 C3 118.4(8) . . ?
N2 C6 C5 112.0(7) . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -5.191
_refine_diff_density_rms         0.279


# start Validation Reply Form
_vrf_PLAT434_shelx               
;
PROBLEM: Short Inter HL..HL Contact I3 ..I4 3.22 Ang.
RESPONSE: these are long intramolecular distances featuring the I7- polyiodides. 
All these distances are discussed in the manuscript
;
_vrf_PLAT972_shelx               
;
PROBLEM: Check Calcd Resid. Dens. 0.65A From I1 -4.41 eA-3
RESPONSE: it could be due to important truncation errors due to the 
large amount of iodine atoms
;
# end Validation Reply Form
#===END
