# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_cc
_database_code_depnum_ccdc_archive 'CCDC 1583091'
_audit_update_record             
;
2017-10-31 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_audit_creation_date             2017-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 N4 Pt, 2(N O3), 1.25(O)'
_chemical_formula_sum            'C18 H22 N6 O7.25 Pt'
_chemical_formula_weight         633.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
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                   13.864(3)
_cell_length_b                   25.762(5)
_cell_length_c                   6.5990(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.57(3)
_cell_angle_gamma                90
_cell_volume                     2206.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.498
_cell_measurement_theta_min      1.581
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.412
_exptl_absorpt_correction_T_max  0.4343
_exptl_absorpt_correction_T_min  0.3000
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.6908.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17054
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.757
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71074
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2414
_reflns_number_total             2471
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+6.2643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Others
 Fixed Sof: O3W(0.25) O2W(0.25) O1W(0.125)
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C8(H8A,H8B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.63548(2) 0.2500 0.03128(16) Uani 1 2 d S T P . .
N1 N 0.3965(3) 0.57493(15) 0.1920(7) 0.0310(8) Uani 1 1 d . . . . .
N2 N 0.6182(3) 0.68912(16) 0.3113(8) 0.0336(9) Uani 1 1 d . . . . .
H2A H 0.6550 0.6863 0.4518 0.040 Uiso 1 1 calc R . . . .
H2B H 0.6583 0.6777 0.2413 0.040 Uiso 1 1 calc R . . . .
C1 C 0.4449(4) 0.52770(18) 0.2195(8) 0.0321(9) Uani 1 1 d . . . . .
C2 C 0.3910(4) 0.48055(19) 0.1909(8) 0.0362(10) Uani 1 1 d . . . . .
C3 C 0.4480(4) 0.43296(19) 0.2231(8) 0.0379(10) Uani 1 1 d . . . . .
H3 H 0.4131 0.4015 0.2068 0.045 Uiso 1 1 calc R . . . .
C4 C 0.2821(4) 0.4830(2) 0.1308(9) 0.0398(11) Uani 1 1 d . . . . .
H4 H 0.2431 0.4528 0.1101 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2356(4) 0.5308(2) 0.1041(9) 0.0402(11) Uani 1 1 d . . . . .
H5 H 0.1645 0.5331 0.0657 0.048 Uiso 1 1 calc R . . . .
C6 C 0.2949(4) 0.5763(2) 0.1345(9) 0.0361(11) Uani 1 1 d . . . . .
H6 H 0.2619 0.6083 0.1135 0.043 Uiso 1 1 calc R . . . .
C7 C 0.6049(5) 0.74618(19) 0.2654(9) 0.0397(11) Uani 1 1 d . . . . .
H7 H 0.6708 0.7598 0.2646 0.048 Uiso 1 1 calc R . . . .
C8 C 0.5800(5) 0.7740(2) 0.4439(11) 0.0482(13) Uani 1 1 d . . . . .
H8A H 0.5776 0.8111 0.4174 0.058 Uiso 1 1 calc R . . . .
H8B H 0.6346 0.7674 0.5812 0.058 Uiso 1 1 calc R . . . .
C9 C 0.4761(5) 0.7564(2) 0.4589(10) 0.0447(12) Uani 1 1 d . . . . .
H9A H 0.4867 0.7249 0.5447 0.054 Uiso 1 1 calc R . . . .
H9B H 0.4510 0.7830 0.5317 0.054 Uiso 1 1 calc R . . . .
O1 O 0.3302(5) 0.6886(2) 0.6299(17) 0.106(3) Uani 1 1 d . . . . .
O2 O 0.2090(8) 0.6457(3) 0.4044(11) 0.088(3) Uani 1 1 d . . . . .
O3 O 0.2258(5) 0.64666(19) 0.7390(9) 0.0540(12) Uani 1 1 d . . . . .
N3 N 0.2535(4) 0.66070(17) 0.5885(8) 0.0422(10) Uani 1 1 d . . . . .
O3W O -0.0481(14) 0.5839(7) -0.134(3) 0.051(4) Uiso 0.25 1 d . . . A 3
O2W O -0.0404(13) 0.5773(7) -0.013(3) 0.047(4) Uiso 0.25 1 d . . . B 2
O1W O 0.0000 0.5931(11) 0.2500 0.054(6) Uiso 0.25 2 d S T P C 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
Pt1 N1 2.062(4) . ?
Pt1 N1 2.062(4) 2_655 ?
Pt1 N2 2.072(4) . ?
Pt1 N2 2.071(4) 2_655 ?
N1 C1 1.370(6) . ?
N1 C6 1.324(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C7 1.499(6) . ?
C1 C1 1.437(10) 2_655 ?
C1 C2 1.404(7) . ?
C2 C3 1.433(7) . ?
C2 C4 1.421(8) . ?
C3 C3 1.359(11) 2_655 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.518(8) . ?
C7 C9 1.534(8) 2_655 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.546(9) . ?
C9 C7 1.534(8) 2_655 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O1 N3 1.231(8) . ?
O2 N3 1.217(9) . ?
O3 N3 1.237(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
N1 Pt1 N1 81.7(2) . 2_655 ?
N1 Pt1 N2 172.65(16) 2_655 2_655 ?
N1 Pt1 N2 172.65(16) . . ?
N1 Pt1 N2 91.0(2) . 2_655 ?
N1 Pt1 N2 91.0(2) 2_655 . ?
N2 Pt1 N2 96.3(3) 2_655 . ?
C1 N1 Pt1 111.8(3) . . ?
C6 N1 Pt1 129.4(4) . . ?
C6 N1 C1 118.9(4) . . ?
Pt1 N2 H2A 105.9 . . ?
Pt1 N2 H2B 105.9 . . ?
H2A N2 H2B 106.2 . . ?
C7 N2 Pt1 125.6(4) . . ?
C7 N2 H2A 105.9 . . ?
C7 N2 H2B 105.9 . . ?
N1 C1 C1 117.4(3) . 2_655 ?
N1 C1 C2 122.5(5) . . ?
C2 C1 C1 120.1(3) . 2_655 ?
C1 C2 C3 118.7(5) . . ?
C1 C2 C4 117.6(5) . . ?
C4 C2 C3 123.7(5) . . ?
C2 C3 H3 119.4 . . ?
C3 C3 C2 121.2(3) 2_655 . ?
C3 C3 H3 119.4 2_655 . ?
C2 C4 H4 120.7 . . ?
C5 C4 C2 118.7(5) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 122.0(5) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N2 C7 H7 107.6 . . ?
N2 C7 C8 110.5(5) . . ?
N2 C7 C9 111.0(4) . 2_655 ?
C8 C7 H7 107.6 . . ?
C8 C7 C9 112.3(5) . 2_655 ?
C9 C7 H7 107.6 2_655 . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C7 C8 C9 112.4(5) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C9 C8 111.8(5) 2_655 . ?
C7 C9 H9A 109.3 2_655 . ?
C7 C9 H9B 109.3 2_655 . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
O1 N3 O3 118.6(7) . . ?
O2 N3 O1 120.2(8) . . ?
O2 N3 O3 121.1(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
