# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2724_GuillotICMMO
_database_code_depnum_ccdc_archive 'CCDC 2086016'
loop_
_audit_author_name
_audit_author_address
'Guillot Regis'
;ICMMO, Universite Paris Saclay
France
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C6 H10 I N2, Br '
_chemical_formula_sum            'C6 H10 Br I N2'
_chemical_formula_weight         316.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2910 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   11.7188(9)
_cell_length_b                   11.8757(9)
_cell_length_c                   13.5901(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1891.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      30.58


_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    7.548
_shelx_estimated_absorpt_T_min   0.243
_shelx_estimated_absorpt_T_max   0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3307
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_process_details   'Bruker APEX2'
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40914
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.865
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2897
_reflns_number_gt                2442
_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-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)+(0.0283P)²+5.1578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         2897
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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
C1 C 0.4998(3) 0.1302(2) 0.5955(2) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.3362(3) 0.0449(3) 0.5625(2) 0.0200(6) Uani 1 1 d . . . . .
H2 H 0.269480 0.000189 0.569735 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3666(3) 0.1052(3) 0.4821(3) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.325259 0.110618 0.422108 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4182(3) 0.0173(3) 0.7331(2) 0.0200(6) Uani 1 1 d . . . . .
H4A H 0.491446 -0.018571 0.748160 0.030 Uiso 1 1 calc R U . . .
H4B H 0.356698 -0.038070 0.739473 0.030 Uiso 1 1 calc R U . . .
H4C H 0.404986 0.079584 0.779004 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5301(3) 0.2348(3) 0.4376(2) 0.0226(6) Uani 1 1 d . . . . .
H5A H 0.506636 0.220147 0.368821 0.027 Uiso 1 1 calc R U . . .
H5B H 0.613144 0.220898 0.442687 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5052(3) 0.3571(3) 0.4633(3) 0.0269(7) Uani 1 1 d . . . . .
H6A H 0.423194 0.371517 0.456849 0.040 Uiso 1 1 calc R U . . .
H6B H 0.547307 0.406633 0.418493 0.040 Uiso 1 1 calc R U . . .
H6C H 0.529085 0.372010 0.531207 0.040 Uiso 1 1 calc R U . . .
N1 N 0.4205(2) 0.0609(2) 0.63204(19) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.4690(2) 0.1573(2) 0.50369(19) 0.0178(5) Uani 1 1 d . . . . .
I1 I 0.64033(2) 0.19344(2) 0.67184(2) 0.01633(7) Uani 1 1 d . . . . .
Br1 Br 0.82940(3) 0.32123(2) 0.79043(2) 0.01781(8) 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
C1 N1 1.337(4) . ?
C1 N2 1.338(4) . ?
C1 I1 2.086(3) . ?
C2 C3 1.354(5) . ?
C2 N1 1.380(4) . ?
C3 N2 1.382(4) . ?
C4 N1 1.467(4) . ?
C5 N2 1.471(4) . ?
C5 C6 1.522(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 107.9(3) . . ?
N1 C1 I1 125.9(2) . . ?
N2 C1 I1 126.1(2) . . ?
C3 C2 N1 107.0(3) . . ?
C2 C3 N2 107.1(3) . . ?
N2 C5 C6 111.3(3) . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 C4 125.2(3) . . ?
C2 N1 C4 125.4(3) . . ?
C1 N2 C3 108.9(3) . . ?
C1 N2 C5 126.0(3) . . ?
C3 N2 C5 124.9(3) . . ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.165




####################################################################### 
# 
# 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_2722_GuillotICMMO
_database_code_depnum_ccdc_archive 'CCDC 2086017'
loop_
_audit_author_name
_audit_author_address
'Guillot Regis'
;ICMMO, Universite Paris Saclay
France
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 H10 I N2), I, (I3)'
_chemical_formula_sum            'C12 H20 I6 N4'
_chemical_formula_weight         981.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.7331(3)
_cell_length_b                   13.3955(3)
_cell_length_c                   23.5749(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4968.48(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9760
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      33.21



_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.625
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    7.505
_shelx_estimated_absorpt_T_min   0.293
_shelx_estimated_absorpt_T_max   0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4599
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_process_details   'Bruker APEX2'
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109497
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.728
_diffrn_reflns_theta_max         33.257
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9552
_reflns_number_gt                7995
_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-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)+(0.0207P)²+18.9414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         9552
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT971_2722_GuillotICMMO   
;
PROBLEM: Check Calcd Resid. Dens.  1.22A   From C3              5.42 eA-3  
RESPONSE: The crystals all showed strong diffuse scattering in theform of 
diffuse Bragg peaks and scattering between them. As the model does not account 
for this type of disorder this is believe to be the source ofthe high electron 
density.
;
# end Validation Reply Form


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
I3 I 0.36021(2) 0.03820(2) 0.89517(2) 0.01572(4) Uani 1 1 d . . . . .
I5B I 0.7337(10) 0.7571(11) 0.8542(3) 0.118(5) Uani 0.095(2) 1 d . . P A 2
I4B I 0.8778(10) 0.8950(12) 0.8659(2) 0.129(5) Uani 0.095(2) 1 d . . P A 2
I6B I 1.0201(9) 1.0300(12) 0.8841(3) 0.148(5) Uani 0.095(2) 1 d . . P A 2
C1 C 0.6003(2) -0.1135(2) 0.75233(13) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.7153(2) -0.1267(3) 0.69988(15) 0.0249(7) Uani 1 1 d . . . . .
H2 H 0.768382 -0.111858 0.682562 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6679(2) -0.2095(2) 0.69139(14) 0.0233(6) Uani 1 1 d . . . . .
H3 H 0.681342 -0.263889 0.667154 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5308(2) -0.2759(2) 0.73048(15) 0.0236(6) Uani 1 1 d . . . . .
H4A H 0.474780 -0.244065 0.729180 0.035 Uiso 1 1 calc R U . . .
H4B H 0.537877 -0.310208 0.766895 0.035 Uiso 1 1 calc R U . . .
H4C H 0.535564 -0.324370 0.699508 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7019(2) 0.0303(2) 0.75798(16) 0.0257(7) Uani 1 1 d . . . . .
H5A H 0.764790 0.032194 0.756954 0.031 Uiso 1 1 calc R U . . .
H5B H 0.683756 0.040329 0.797787 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6672(2) 0.1135(2) 0.72198(17) 0.0273(7) Uani 1 1 d . . . . .
H6A H 0.605226 0.107682 0.719680 0.041 Uiso 1 1 calc R U . . .
H6B H 0.691551 0.109210 0.683786 0.041 Uiso 1 1 calc R U . . .
H6C H 0.682281 0.177876 0.738991 0.041 Uiso 1 1 calc R U . . .
C10 C 0.19071(19) 0.3380(2) 1.00517(12) 0.0154(5) Uani 1 1 d . . . . .
C11 C 0.1727(2) 0.4779(2) 1.05260(14) 0.0206(6) Uani 1 1 d . . . . .
H11 H 0.183558 0.540753 1.069747 0.025 Uiso 1 1 calc R U . . .
C12 C 0.0983(2) 0.4269(2) 1.05367(13) 0.0205(6) Uani 1 1 d . . . . .
H12 H 0.047082 0.447601 1.071518 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3170(2) 0.4486(3) 1.00938(16) 0.0237(6) Uani 1 1 d . . . . .
H13A H 0.325670 0.448001 0.968215 0.036 Uiso 1 1 calc R U . . .
H13B H 0.355539 0.400514 1.027230 0.036 Uiso 1 1 calc R U . . .
H13C H 0.328658 0.515607 1.024148 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0439(2) 0.2660(2) 1.01226(14) 0.0223(6) Uani 1 1 d . . . . .
H14A H 0.003324 0.264352 1.044362 0.027 Uiso 1 1 calc R U . . .
H14B H 0.069693 0.198895 1.008703 0.027 Uiso 1 1 calc R U . . .
C15 C -0.0031(3) 0.2909(3) 0.95861(19) 0.0368(9) Uani 1 1 d . . . . .
H15A H 0.037431 0.296457 0.927194 0.055 Uiso 1 1 calc R U . . .
H15B H -0.033110 0.354406 0.963356 0.055 Uiso 1 1 calc R U . . .
H15C H -0.044218 0.237909 0.950264 0.055 Uiso 1 1 calc R U . . .
N1 N 0.59671(18) -0.20006(19) 0.72433(11) 0.0181(5) Uani 1 1 d . . . . .
N2 N 0.67248(18) -0.06781(19) 0.73829(12) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.22932(17) 0.42142(19) 1.02207(11) 0.0168(5) Uani 1 1 d . . . . .
N4 N 0.11071(17) 0.33957(19) 1.02407(11) 0.0174(5) Uani 1 1 d . . . . .
I1 I 0.50795(2) -0.05908(2) 0.80686(2) 0.01798(4) Uani 1 1 d . . . . .
I2 I 0.24943(2) 0.22354(2) 0.96070(2) 0.01743(4) Uani 1 1 d . . . . .
I4A I 0.70166(3) 0.72898(4) 0.85656(2) 0.02777(9) Uani 0.905(2) 1 d . . P A 1
I5A I 0.84959(3) 0.85940(3) 0.86236(2) 0.02774(9) Uani 0.905(2) 1 d . . P A 1
I6A I 0.99764(3) 0.98812(4) 0.87809(2) 0.04207(12) Uani 0.905(2) 1 d . . P A 1


_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
I5B I4B 2.938(17) . ?
I4B I6B 2.909(18) . ?
C1 N2 1.332(4) . ?
C1 N1 1.335(4) . ?
C1 I1 2.072(3) . ?
C2 C3 1.352(5) . ?
C2 N2 1.377(4) . ?
C3 N1 1.368(4) . ?
C4 N1 1.459(4) . ?
C5 N2 1.469(4) . ?
C5 C6 1.503(5) . ?
C10 N3 1.333(4) . ?
C10 N4 1.335(4) . ?
C10 I2 2.075(3) . ?
C11 C12 1.355(5) . ?
C11 N3 1.373(4) . ?
C12 N4 1.376(4) . ?
C13 N3 1.457(4) . ?
C14 N4 1.468(4) . ?
C14 C15 1.502(5) . ?
I4A I5A 2.9134(5) . ?
I5A I6A 2.9216(6) . ?

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
I6B I4B I5B 176.9(3) . . ?
N2 C1 N1 108.2(3) . . ?
N2 C1 I1 126.2(2) . . ?
N1 C1 I1 125.6(2) . . ?
C3 C2 N2 107.3(3) . . ?
C2 C3 N1 107.0(3) . . ?
N2 C5 C6 111.7(3) . . ?
N3 C10 N4 108.5(3) . . ?
N3 C10 I2 124.6(2) . . ?
N4 C10 I2 126.8(2) . . ?
C12 C11 N3 107.0(3) . . ?
C11 C12 N4 107.2(3) . . ?
N4 C14 C15 111.3(3) . . ?
C1 N1 C3 109.0(3) . . ?
C1 N1 C4 125.8(3) . . ?
C3 N1 C4 125.0(3) . . ?
C1 N2 C2 108.5(3) . . ?
C1 N2 C5 127.0(3) . . ?
C2 N2 C5 124.5(3) . . ?
C10 N3 C11 108.8(3) . . ?
C10 N3 C13 125.4(3) . . ?
C11 N3 C13 125.8(3) . . ?
C10 N4 C12 108.4(3) . . ?
C10 N4 C14 127.0(3) . . ?
C12 N4 C14 124.4(3) . . ?
I4A I5A I6A 175.38(2) . . ?

_refine_diff_density_max         5.610
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.165




