# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_DMA2PtI6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1864903'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-11-19 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            'C6 H24 I9 N3 Pt'
_chemical_formula_weight         1475.47

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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   16.768(9)
_cell_length_b                   7.666(4)
_cell_length_c                   10.656(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.466(13)
_cell_angle_gamma                90
_cell_volume                     1342.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    793
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      29.8

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.650
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    15.570
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5218
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   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 APEXII'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3470
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         30.743
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             2107
_reflns_number_gt                1459
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0551P)²+62.8721P] 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         2107
_refine_ls_number_parameters     57
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Pt01 Pt 1.0000 0.5000 0.5000 0.0143(2) Uani 1 4 d S T P . .
I002 I 0.5000 0.5000 0.0000 0.0189(4) Uani 1 4 d S T P . .
I003 I 0.94836(6) 0.25754(13) 0.64198(8) 0.0222(2) Uani 1 1 d . . . . .
I004 I 0.85680(8) 0.5000 0.34042(12) 0.0202(3) Uani 1 2 d S T P . .
I005 I 0.67016(9) 0.5000 0.12564(13) 0.0310(4) Uani 1 2 d S T P . .
N006 N 0.8500(11) 1.0000 0.3627(15) 0.022(4) Uani 1 2 d DS T P . .
H00A H 0.8802 1.0959 0.3912 0.027 Uiso 0.5 1 calc R U P . .
H00B H 0.8802 0.9041 0.3912 0.027 Uiso 0.5 1 calc R U P . .
C4 C 0.8323(15) 1.0000 0.2216(18) 0.033(6) Uani 1 2 d DS T P . .
C008 C 0.7752(16) 1.0000 0.417(3) 0.040(7) Uani 1 2 d S T P . .
C1 C 0.421(2) 0.0000 -0.011(4) 0.072(12) Uani 1 2 d DS T P . .
N4 N 0.5045(12) 0.0000 0.063(5) 0.061(15) Uiso 0.5 2 d DS . P . .


_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
Pt01 I003 2.6485(13) . ?
Pt01 I003 2.6485(13) 6_565 ?
Pt01 I003 2.6485(13) 2_756 ?
Pt01 I003 2.6485(13) 5_766 ?
Pt01 I004 2.6521(18) 5_766 ?
Pt01 I004 2.6521(17) . ?
I002 I005 2.901(2) 5_665 ?
I002 I005 2.901(2) . ?
N006 C4 1.47(2) . ?
N006 C008 1.48(3) . ?
N006 H00A 0.9100 . ?
N006 H00B 0.9100 . ?
C1 N4 1.47(3) . ?
C1 N4 1.47(3) 5_655 ?
N4 N4 1.33(10) 5_655 ?
N4 C1 1.47(3) 5_655 ?

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
I003 Pt01 I003 89.14(6) . 6_565 ?
I003 Pt01 I003 90.86(6) . 2_756 ?
I003 Pt01 I003 180.0 6_565 2_756 ?
I003 Pt01 I003 180.00(3) . 5_766 ?
I003 Pt01 I003 90.86(6) 6_565 5_766 ?
I003 Pt01 I003 89.14(6) 2_756 5_766 ?
I003 Pt01 I004 89.47(4) . 5_766 ?
I003 Pt01 I004 89.47(4) 6_565 5_766 ?
I003 Pt01 I004 90.53(4) 2_756 5_766 ?
I003 Pt01 I004 90.53(4) 5_766 5_766 ?
I003 Pt01 I004 90.53(4) . . ?
I003 Pt01 I004 90.53(4) 6_565 . ?
I003 Pt01 I004 89.47(4) 2_756 . ?
I003 Pt01 I004 89.47(4) 5_766 . ?
I004 Pt01 I004 180.0 5_766 . ?
I005 I002 I005 180.0 5_665 . ?
C4 N006 C008 112.8(19) . . ?
C4 N006 H00A 109.0 . . ?
C008 N006 H00A 109.0 . . ?
C4 N006 H00B 109.0 . . ?
C008 N006 H00B 109.0 . . ?
H00A N006 H00B 107.8 . . ?
N4 C1 N4 54(4) . 5_655 ?
N4 N4 C1 63(2) 5_655 . ?
N4 N4 C1 63(2) 5_655 5_655 ?
C1 N4 C1 126(4) . 5_655 ?

_refine_diff_density_max         3.384
_refine_diff_density_min         -5.871
_refine_diff_density_rms         0.542

####################################################################### 
# 
# 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_100K-ga2pti6iodine_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1864907'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-11-19 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            'C2 H12 I8 N6 Pt'
_chemical_formula_weight         1330.47

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'
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'
Pt Pt -1.7033 8.3905 '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                   12.768(9)
_cell_length_b                   13.016(9)
_cell_length_c                   14.519(10)
_cell_angle_alpha                110.556(17)
_cell_angle_beta                 102.736(19)
_cell_angle_gamma                93.865(19)
_cell_volume                     2176(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    108(2)
_cell_measurement_reflns_used    1956
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.80

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.061
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    17.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4349
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      108(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14341
_diffrn_reflns_av_unetI/netI     0.1704
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             9762
_reflns_number_gt                5690
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.1058P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9762
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2316
_refine_ls_wR_factor_gt          0.1936
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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
Pt01 Pt 0.5000 0.5000 1.0000 0.0103(3) Uani 1 2 d S . P . .
Pt02 Pt 1.0000 1.0000 0.0000 0.0100(3) Uani 1 2 d S . P . .
Pt03 Pt 0.27309(8) 0.75877(9) 0.51575(8) 0.0111(2) Uani 1 1 d . . . . .
I004 I 0.20251(14) 0.65022(15) 0.31406(13) 0.0145(4) Uani 1 1 d . . . . .
I005 I 0.61262(14) 0.43965(15) 0.85935(13) 0.0149(4) Uani 1 1 d . . . . .
I006 I 0.51547(15) 0.10823(16) 0.00817(14) 0.0173(4) Uani 1 1 d . . . . .
I007 I 1.07253(14) 1.08113(16) 0.20400(13) 0.0152(4) Uani 1 1 d . . . . .
I008 I 0.29332(14) 0.29443(15) 0.66659(14) 0.0154(4) Uani 1 1 d . . . . .
I009 I 0.47734(14) 0.75461(16) 0.50149(14) 0.0175(4) Uani 1 1 d . . . . .
I00A I 0.27625(15) 0.95094(16) 0.48668(15) 0.0184(4) Uani 1 1 d . . . . .
I00B I 0.27313(14) 0.56612(16) 0.54445(15) 0.0178(4) Uani 1 1 d . . . . .
I00C I 0.06620(14) 0.75779(16) 0.52680(14) 0.0154(4) Uani 1 1 d . . . . .
I00D I 0.60839(15) 0.38718(16) 1.10168(14) 0.0177(4) Uani 1 1 d . . . . .
I00E I 0.98325(16) 0.79166(16) -0.00551(14) 0.0189(4) Uani 1 1 d . . . . .
I00F I 0.35066(14) 0.32027(15) 0.89475(13) 0.0160(4) Uani 1 1 d . . . . .
I00G I 0.34284(14) 0.86932(16) 0.71710(14) 0.0192(4) Uani 1 1 d . . . . .
I00H I 0.79516(14) 1.00637(17) 0.01393(14) 0.0191(4) Uani 1 1 d . . . . .
I00I I 0.22410(14) 0.23839(16) 0.45599(14) 0.0161(4) Uani 1 1 d . . . . .
I00J I 0.88809(16) 0.48866(17) 0.97161(15) 0.0212(4) Uani 1 1 d . . . . .
N10 N 0.158(2) 0.086(2) 0.768(2) 0.027(6) Uiso 1 1 d . . . . .
N11 N 0.0667(18) 0.0752(19) 0.6051(18) 0.015(5) Uiso 1 1 d . . . . .
N6 N 0.252(2) 0.356(2) 0.240(2) 0.023(6) Uiso 1 1 d . . . . .
N12 N 0.010(2) 0.186(2) 0.748(2) 0.030(6) Uiso 1 1 d . . . . .
N1 N 0.4576(19) 0.876(2) 0.2834(19) 0.019(5) Uiso 1 1 d . . . . .
N5 N 0.4307(19) 0.428(2) 0.3401(19) 0.019(5) Uiso 1 1 d . . . . .
C4 C 0.077(2) 0.115(2) 0.705(2) 0.014(6) Uiso 1 1 d . . . . .
C1 C 0.370(2) 0.910(2) 0.238(2) 0.017(6) Uiso 1 1 d . . . . .
C3 C 0.934(2) 0.406(2) 0.273(2) 0.011(5) Uiso 1 1 d . . . . .
N9 N 1.026(2) 0.418(2) 0.343(2) 0.037(7) Uiso 1 1 d . . . . .
N4 N 0.386(2) 0.249(2) 0.216(2) 0.029(6) Uiso 1 1 d . . . . .
N3 N 0.294(2) 0.832(2) 0.161(2) 0.030(6) Uiso 1 1 d . . . . .
N8 N 0.909(3) 0.495(3) 0.249(3) 0.052(9) Uiso 1 1 d . . . . .
N2 N 0.357(2) 1.013(2) 0.263(2) 0.025(6) Uiso 1 1 d . . . . .
C2 C 0.358(2) 0.348(2) 0.270(2) 0.013(5) Uiso 1 1 d . . . . .
N7 N 0.869(3) 0.308(3) 0.226(3) 0.042(8) Uiso 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
Pt01 I00F 2.655(2) 2_667 ?
Pt01 I00F 2.655(2) . ?
Pt01 I00D 2.673(2) 2_667 ?
Pt01 I00D 2.673(2) . ?
Pt01 I005 2.679(2) . ?
Pt01 I005 2.679(2) 2_667 ?
Pt02 I00H 2.672(2) 2_775 ?
Pt02 I00H 2.672(2) . ?
Pt02 I00E 2.677(3) 2_775 ?
Pt02 I00E 2.677(3) . ?
Pt02 I007 2.685(3) 2_775 ?
Pt02 I007 2.685(3) . ?
Pt03 I009 2.664(3) . ?
Pt03 I00G 2.671(3) . ?
Pt03 I004 2.673(3) . ?
Pt03 I00A 2.678(3) . ?
Pt03 I00C 2.681(3) . ?
Pt03 I00B 2.683(3) . ?
I006 I006 2.737(4) 2_655 ?
I008 I00I 2.796(3) . ?
I008 I00F 3.120(3) . ?
I00J I00J 2.759(4) 2_767 ?
N10 C4 1.38(4) . ?
N11 C4 1.33(3) . ?
N6 C2 1.36(4) . ?
N12 C4 1.39(4) . ?
N1 C1 1.36(4) . ?
N5 C2 1.30(3) . ?
C1 N2 1.28(4) . ?
C1 N3 1.35(4) . ?
C3 N7 1.33(4) . ?
C3 N9 1.34(4) . ?
C3 N8 1.36(4) . ?
N4 C2 1.37(4) . ?

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
I00F Pt01 I00F 180.0 2_667 . ?
I00F Pt01 I00D 89.34(8) 2_667 2_667 ?
I00F Pt01 I00D 90.66(8) . 2_667 ?
I00F Pt01 I00D 90.66(8) 2_667 . ?
I00F Pt01 I00D 89.34(8) . . ?
I00D Pt01 I00D 180.0 2_667 . ?
I00F Pt01 I005 88.95(7) 2_667 . ?
I00F Pt01 I005 91.05(7) . . ?
I00D Pt01 I005 88.83(7) 2_667 . ?
I00D Pt01 I005 91.17(7) . . ?
I00F Pt01 I005 91.05(7) 2_667 2_667 ?
I00F Pt01 I005 88.95(7) . 2_667 ?
I00D Pt01 I005 91.17(7) 2_667 2_667 ?
I00D Pt01 I005 88.83(7) . 2_667 ?
I005 Pt01 I005 180.0 . 2_667 ?
I00H Pt02 I00H 180.0 2_775 . ?
I00H Pt02 I00E 90.00(6) 2_775 2_775 ?
I00H Pt02 I00E 90.00(6) . 2_775 ?
I00H Pt02 I00E 90.00(6) 2_775 . ?
I00H Pt02 I00E 90.00(6) . . ?
I00E Pt02 I00E 180.0 2_775 . ?
I00H Pt02 I007 90.39(6) 2_775 2_775 ?
I00H Pt02 I007 89.61(6) . 2_775 ?
I00E Pt02 I007 90.86(6) 2_775 2_775 ?
I00E Pt02 I007 89.14(6) . 2_775 ?
I00H Pt02 I007 89.61(6) 2_775 . ?
I00H Pt02 I007 90.39(6) . . ?
I00E Pt02 I007 89.14(6) 2_775 . ?
I00E Pt02 I007 90.86(6) . . ?
I007 Pt02 I007 180.0 2_775 . ?
I009 Pt03 I00G 90.72(7) . . ?
I009 Pt03 I004 89.50(7) . . ?
I00G Pt03 I004 179.36(8) . . ?
I009 Pt03 I00A 89.71(7) . . ?
I00G Pt03 I00A 90.40(8) . . ?
I004 Pt03 I00A 89.00(8) . . ?
I009 Pt03 I00C 178.59(8) . . ?
I00G Pt03 I00C 90.34(7) . . ?
I004 Pt03 I00C 89.45(7) . . ?
I00A Pt03 I00C 91.21(7) . . ?
I009 Pt03 I00B 89.38(7) . . ?
I00G Pt03 I00B 89.66(8) . . ?
I004 Pt03 I00B 90.95(8) . . ?
I00A Pt03 I00B 179.09(7) . . ?
I00C Pt03 I00B 89.71(6) . . ?
I00I I008 I00F 170.96(9) . . ?
Pt01 I00F I008 107.90(7) . . ?
N11 C4 N10 119(2) . . ?
N11 C4 N12 121(3) . . ?
N10 C4 N12 120(3) . . ?
N2 C1 N3 120(3) . . ?
N2 C1 N1 123(3) . . ?
N3 C1 N1 117(3) . . ?
N7 C3 N9 121(3) . . ?
N7 C3 N8 121(3) . . ?
N9 C3 N8 118(3) . . ?
N5 C2 N6 124(3) . . ?
N5 C2 N4 121(3) . . ?
N6 C2 N4 114(2) . . ?

_refine_diff_density_max         9.636
_refine_diff_density_min         -3.913
_refine_diff_density_rms         0.892

####################################################################### 
# 
# 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_mono_rt_a
_database_code_depnum_ccdc_archive 'CCDC 1864906'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-11-19 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            'C6 H24 I9 N3 Pt'
_chemical_formula_weight         1475.47

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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   17.0199(19)
_cell_length_b                   7.8309(9)
_cell_length_c                   10.8370(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.705(8)
_cell_angle_gamma                90
_cell_volume                     1414.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    264(2)
_cell_measurement_reflns_used    664
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      24.6

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.465
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    14.779
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      264(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4293
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         31.892
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             2297
_reflns_number_gt                1207
_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-2014/7 (Sheldrick, 2014)'
_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)] 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         2297
_refine_ls_number_parameters     57
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.533
_refine_ls_restrained_S_all      1.533
_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
Pt01 Pt 0.5000 1.0000 0.5000 0.0288(3) Uani 1 4 d S T P . .
I002 I 0.0000 0.0000 0.0000 0.0429(5) Uani 1 4 d S T P . .
I003 I 0.55071(5) 0.76009(11) 0.35932(8) 0.0476(3) Uani 1 1 d . . . . .
I004 I 0.35726(7) 1.0000 0.34091(13) 0.0451(4) Uani 1 2 d S T P . .
I005 I 0.16831(9) 0.0000 0.12711(15) 0.0750(5) Uani 1 2 d S T P . .
N006 N 0.6556(10) 0.5000 0.6370(16) 0.066(6) Uani 1 2 d S T P . .
H00A H 0.6265 0.4085 0.6083 0.079 Uiso 0.5 1 calc R U P . .
H00B H 0.6265 0.5915 0.6083 0.079 Uiso 0.5 1 calc R U P . .
C1 C 0.6683(14) 0.5000 0.7849(19) 0.082(8) Uani 1 2 d S T P . .
C2 C 0.7293(13) 0.5000 0.580(2) 0.087(9) Uani 1 2 d S T P . .
C3 C 0.9189(17) 0.5000 0.996(3) 0.094(9) Uani 1 2 d DS T P . .
N1 N 0.9939(9) 0.5000 0.943(4) 0.111(16) Uiso 0.5 2 d DS . P . .


_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
Pt01 I003 2.6707(9) . ?
Pt01 I003 2.6707(9) 5_676 ?
Pt01 I003 2.6707(9) 6_575 ?
Pt01 I003 2.6707(9) 2_656 ?
Pt01 I004 2.6787(12) 5_676 ?
Pt01 I004 2.6787(12) . ?
I002 I005 2.9158(14) 5 ?
I002 I005 2.9159(14) . ?
N006 C2 1.50(2) . ?
N006 C1 1.57(2) . ?
N006 H00A 0.8900 . ?
N006 H00B 0.8900 . ?
C3 N1 1.50(3) 5_767 ?
C3 N1 1.50(3) . ?
N1 N1 1.21(9) 5_767 ?
N1 C3 1.50(3) 5_767 ?

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
I003 Pt01 I003 180.0 . 5_676 ?
I003 Pt01 I003 89.41(4) . 6_575 ?
I003 Pt01 I003 90.59(4) 5_676 6_575 ?
I003 Pt01 I003 90.59(4) . 2_656 ?
I003 Pt01 I003 89.41(4) 5_676 2_656 ?
I003 Pt01 I003 180.00(3) 6_575 2_656 ?
I003 Pt01 I004 90.66(3) . 5_676 ?
I003 Pt01 I004 89.34(3) 5_676 5_676 ?
I003 Pt01 I004 90.66(3) 6_575 5_676 ?
I003 Pt01 I004 89.34(3) 2_656 5_676 ?
I003 Pt01 I004 89.34(3) . . ?
I003 Pt01 I004 90.66(3) 5_676 . ?
I003 Pt01 I004 89.34(3) 6_575 . ?
I003 Pt01 I004 90.66(3) 2_656 . ?
I004 Pt01 I004 180.00(3) 5_676 . ?
I005 I002 I005 180.0 5 . ?
C2 N006 C1 117.5(18) . . ?
C2 N006 H00A 107.9 . . ?
C1 N006 H00A 107.9 . . ?
C2 N006 H00B 107.9 . . ?
C1 N006 H00B 107.9 . . ?
H00A N006 H00B 107.2 . . ?
N1 C3 N1 48(3) 5_767 . ?
N1 N1 C3 66.3(18) 5_767 5_767 ?
N1 N1 C3 66.1(18) 5_767 . ?
C3 N1 C3 132(3) 5_767 . ?

_refine_diff_density_max         3.407
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.355

####################################################################### 
# 
# 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_20170112_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1864905'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-11-19 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            'C2 H20 I10 N4 Pt'
_chemical_formula_weight         1564.31

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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 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'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   12.379(7)
_cell_length_b                   12.379(7)
_cell_length_c                   7.833(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1200.3(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    267
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      31.05

_exptl_crystal_description       block
_exptl_crystal_colour            grey-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.328
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    18.698
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3456
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_max         30.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             995
_reflns_number_gt                732
_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-2014/7 (Sheldrick, 2014)'
_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)] 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         995
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0408
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_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
Pt01 Pt 0.5000 0.5000 0.5000 0.02467(16) Uani 1 8 d S T P . .
I002 I 0.65233(4) 0.65233(4) 0.5000 0.0376(2) Uani 1 4 d S T P . .
I003 I 0.60971(3) 0.39029(3) 0.26056(8) 0.03876(17) Uani 1 2 d S T P . .
I004 I 0.54580(5) 0.89845(5) 0.5000 0.0445(2) Uani 1 2 d S T P . .
N3 N 0.2569(7) 0.8691(7) 0.5000 0.097(4) Uani 1 2 d S T P . .
H3A H 0.3089 0.8230 0.5000 0.117 Uiso 1 2 calc R U P . .
H3B H 0.2708 0.9371 0.5000 0.117 Uiso 1 2 calc R U P . .
C2 C 0.1624(9) 0.8376(9) 0.5000 0.056(4) Uani 1 4 d S T P . .
H2 H 0.1093 0.8907 0.5000 0.067 Uiso 1 4 calc R U P . .


_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
Pt01 I002 2.6668(18) 9_666 ?
Pt01 I002 2.6668(18) . ?
Pt01 I003 2.6844(13) 10_556 ?
Pt01 I003 2.6844(13) 2_665 ?
Pt01 I003 2.6844(13) 9_666 ?
Pt01 I003 2.6844(13) . ?
I004 I004 2.758(2) 9_676 ?
N3 C2 1.233(10) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C2 N3 1.233(10) 15_665 ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I002 Pt01 I002 180.000(16) 9_666 . ?
I002 Pt01 I003 90.0 9_666 10_556 ?
I002 Pt01 I003 90.0 . 10_556 ?
I002 Pt01 I003 90.0 9_666 2_665 ?
I002 Pt01 I003 90.0 . 2_665 ?
I003 Pt01 I003 180.0 10_556 2_665 ?
I002 Pt01 I003 90.0 9_666 9_666 ?
I002 Pt01 I003 90.0 . 9_666 ?
I003 Pt01 I003 91.36(6) 10_556 9_666 ?
I003 Pt01 I003 88.64(6) 2_665 9_666 ?
I002 Pt01 I003 90.0 9_666 . ?
I002 Pt01 I003 90.0 . . ?
I003 Pt01 I003 88.64(6) 10_556 . ?
I003 Pt01 I003 91.36(6) 2_665 . ?
I003 Pt01 I003 180.0 9_666 . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N3 C2 N3 126.9(16) 15_665 . ?
N3 C2 H2 116.6 15_665 . ?
N3 C2 H2 116.6 . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.242

####################################################################### 
# 
# 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_fa2ptI6I2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1864904'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-11-19 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            'C2 H10 I10 N4 Pt'
_chemical_formula_weight         1554.23

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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 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'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   12.3499(19)
_cell_length_b                   12.3499(19)
_cell_length_c                   7.7278(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1178.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4924
_cell_measurement_theta_min      0.97
_cell_measurement_theta_max      30.8

_exptl_crystal_description       block
_exptl_crystal_colour            grey-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.379
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    19.040
_shelx_estimated_absorpt_T_min   0.252
_shelx_estimated_absorpt_T_max   0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3959
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   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 APEXII'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6507
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.332
_diffrn_reflns_theta_max         30.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1005
_reflns_number_gt                917
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0074P)²+5.4342P] 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         1005
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0422
_refine_ls_wR_factor_gt          0.0412
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Pt01 Pt 0.5000 0.5000 0.5000 0.00803(9) Uani 1 8 d S T P . .
I002 I 0.34702(3) 0.34702(3) 0.5000 0.01328(11) Uani 1 4 d S T P . .
I003 I 0.38892(2) 0.61108(2) 0.74163(5) 0.01247(9) Uani 1 2 d S T P . .
I004 I 0.10220(3) 0.45351(3) 0.5000 0.01565(9) Uani 1 2 d S T P . .
N2 N 0.1287(5) 0.7411(5) 0.5000 0.046(2) Uani 1 2 d S T P . .
H2A H 0.1770 0.6888 0.5000 0.055 Uiso 1 2 calc R U P . .
H2B H 0.0592 0.7254 0.5000 0.055 Uiso 1 2 calc R U P . .
C2 C 0.1595(5) 0.8405(5) 0.5000 0.0164(17) Uani 1 4 d S T P . .
H2 H 0.1051 0.8949 0.5000 0.020 Uiso 1 4 calc R U P . .


_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
Pt01 I002 2.6719(7) 9_666 ?
Pt01 I002 2.6719(7) . ?
Pt01 I003 2.6926(5) 10_556 ?
Pt01 I003 2.6926(5) 2_665 ?
Pt01 I003 2.6926(5) 9_666 ?
Pt01 I003 2.6927(5) . ?
I004 I004 2.7731(9) 9_566 ?
N2 C2 1.284(7) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C2 N2 1.284(7) 15_665 ?
C2 H2 0.9500 . ?

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
I002 Pt01 I002 180.0 9_666 . ?
I002 Pt01 I003 90.0 9_666 10_556 ?
I002 Pt01 I003 90.0 . 10_556 ?
I002 Pt01 I003 90.0 9_666 2_665 ?
I002 Pt01 I003 90.0 . 2_665 ?
I003 Pt01 I003 180.0 10_556 2_665 ?
I002 Pt01 I003 90.0 9_666 9_666 ?
I002 Pt01 I003 90.0 . 9_666 ?
I003 Pt01 I003 92.19(2) 10_556 9_666 ?
I003 Pt01 I003 87.81(2) 2_665 9_666 ?
I002 Pt01 I003 90.0 9_666 . ?
I002 Pt01 I003 90.0 . . ?
I003 Pt01 I003 87.81(2) 10_556 . ?
I003 Pt01 I003 92.19(2) 2_665 . ?
I003 Pt01 I003 180.0 9_666 . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N2 C2 N2 124.5(9) . 15_665 ?
N2 C2 H2 117.7 . . ?
N2 C2 H2 117.7 15_665 . ?

_refine_diff_density_max         1.295
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.275

