# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_str1660
_database_code_depnum_ccdc_archive 'CCDC 1446681'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;
_audit_creation_date             2016-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        BisPt
_chemical_formula_moiety         'C64 H56 N6 Pt2, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H60 Cl4 N6 Pt2'
_chemical_formula_weight         1469.18
_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'
Cl Cl 0.1484 0.1585 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   18.3864(6)
_cell_length_b                   10.9440(3)
_cell_length_c                   15.1682(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.100(4)
_cell_angle_gamma                90.00
_cell_volume                     2847.51(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.732
_cell_measurement_theta_min      0.684
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies 
Version 1.171.37.31 (release 14-01.2014
CrysAlis171 .NET)
(complied Jan 14 2014, 18.38.05)
Numericla absortion correction based on gaussian integration over
a multifaceted crystal model
Empirical absortion correction using spherical harmonics,
implemented in SCALE4ABSPACK scaling
algorithm
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.2267
_exptl_crystal_size_mid          0.2096
_exptl_crystal_size_min          0.1698
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28273
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.86
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5157
_reflns_number_total             5587
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0180P)²+20.2421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C38(H38), C17(H17), C4(H4), C7(H7), C23(H23), C25(H25),
 C5(H5), C16(H16), C6(H6), C15(H15), C14(H14)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.157955(11) 0.133070(19) 0.183135(14) 0.02548(8) Uani 1 d . . .
C1 C 0.2575(3) 0.0897(5) 0.2837(4) 0.0254(11) Uani 1 d . . .
N1 N 0.0577(3) 0.1812(5) 0.0795(3) 0.0297(10) Uani 1 d . . .
C21 C 0.3699(3) -0.0108(5) 0.3660(4) 0.0235(11) Uani 1 d . . .
C20 C 0.3696(3) 0.0973(5) 0.4103(3) 0.0232(11) Uani 1 d . . .
N3 N 0.2997(2) -0.0149(4) 0.2878(3) 0.0236(9) Uani 1 d . . .
C10 C -0.0768(4) 0.1509(6) -0.0005(4) 0.0405(15) Uani 1 d . . .
H10 H -0.1220 0.1059 -0.0105 0.049 Uiso 1 calc . . R
C9 C -0.0069(3) 0.1162(6) 0.0696(4) 0.0320(13) Uani 1 d . . .
N2 N 0.2999(2) 0.1567(4) 0.3594(3) 0.0254(9) Uani 1 d . . .
C12 C 0.0590(3) 0.2792(6) 0.0260(4) 0.0345(13) Uani 1 d . . .
C11 C -0.0781(4) 0.2519(6) -0.0544(4) 0.0453(17) Uani 1 d . . .
H11 H -0.1250 0.2766 -0.0999 0.054 Uiso 1 calc . . R
C38 C -0.0115(4) 0.3173(7) -0.0425(5) 0.0466(17) Uani 1 d . . .
H38 H -0.0132 0.3859 -0.0794 0.056 Uiso 1 calc . . R
C22 C 0.4345(3) -0.0973(5) 0.3965(3) 0.0222(10) Uani 1 d . . .
C27 C 0.4998(3) -0.0573(5) 0.4765(3) 0.0190(10) Uani 1 d . . .
C3 C 0.0835(3) 0.0101(6) 0.2088(4) 0.0310(12) Uani 1 d . . .
C2 C 0.1991(3) 0.2726(6) 0.1235(4) 0.0324(13) Uani 1 d . . .
C8 C 0.0059(3) 0.0180(6) 0.1399(4) 0.0341(13) Uani 1 d . . .
C17 C 0.2732(4) 0.3218(6) 0.1435(5) 0.0406(15) Uani 1 d . . .
H17 H 0.3152 0.2871 0.1914 0.049 Uiso 1 calc . . R
C13 C 0.1379(4) 0.3311(6) 0.0491(4) 0.0383(14) Uani 1 d . . .
C4 C 0.0941(4) -0.0784(6) 0.2772(4) 0.0411(15) Uani 1 d . . .
H4 H 0.1433 -0.0866 0.3238 0.049 Uiso 1 calc . . R
C7 C -0.0522(3) -0.0631(6) 0.1395(5) 0.0435(16) Uani 1 d . . .
H7 H -0.1008 -0.0595 0.0912 0.052 Uiso 1 calc . . R
C26 C 0.5650(3) -0.1372(4) 0.5088(3) 0.0202(10) Uani 1 d . . .
C24 C 0.5014(3) -0.2812(5) 0.3810(4) 0.0288(12) Uani 1 d . . .
C23 C 0.4365(3) -0.2048(5) 0.3517(4) 0.0278(12) Uani 1 d . . .
H23 H 0.3932 -0.2277 0.2999 0.033 Uiso 1 calc . . R
C25 C 0.5649(3) -0.2457(5) 0.4587(4) 0.0286(12) Uani 1 d . . .
H25 H 0.6091 -0.2950 0.4785 0.034 Uiso 1 calc . . R
C28 C 0.5001(3) -0.3995(6) 0.3261(5) 0.0391(15) Uani 1 d . . .
C19 C 0.2708(3) -0.1119(5) 0.2172(4) 0.0319(13) Uani 1 d . . .
H19A H 0.2671 -0.1869 0.2481 0.048 Uiso 1 calc . . GR
H19B H 0.3061 -0.1224 0.1841 0.048 Uiso 1 calc . . GR
H19C H 0.2202 -0.0900 0.1731 0.048 Uiso 1 calc . . GR
C18 C 0.2707(3) 0.2734(5) 0.3802(4) 0.0364(14) Uani 1 d . . .
H18A H 0.3074 0.3369 0.3828 0.055 Uiso 1 calc . . GR
H18B H 0.2639 0.2681 0.4399 0.055 Uiso 1 calc . . GR
H18C H 0.2216 0.2918 0.3315 0.055 Uiso 1 calc . . GR
C5 C 0.0361(4) -0.1545(7) 0.2798(5) 0.0512(18) Uani 1 d . . .
H5 H 0.0465 -0.2108 0.3288 0.061 Uiso 1 calc . . R
C16 C 0.2862(4) 0.4209(7) 0.0941(5) 0.0483(17) Uani 1 d . . .
H16 H 0.3366 0.4511 0.1098 0.058 Uiso 1 calc . . R
C6 C -0.0382(4) -0.1497(7) 0.2109(6) 0.0538(19) Uani 1 d . . .
H6 H -0.0773 -0.2026 0.2125 0.065 Uiso 1 calc . . R
C15 C 0.2264(4) 0.4754(7) 0.0226(5) 0.0553(19) Uani 1 d . . .
H15 H 0.2357 0.5420 -0.0099 0.066 Uiso 1 calc . . R
C14 C 0.1514(4) 0.4287(7) -0.0002(5) 0.0482(17) Uani 1 d . . .
H14 H 0.1102 0.4636 -0.0490 0.058 Uiso 1 calc . . R
C31 C 0.4813(5) -0.3694(7) 0.2222(5) 0.060(2) Uani 1 d . . .
H31A H 0.4310 -0.3312 0.1970 0.089 Uiso 1 calc . . GR
H31B H 0.4809 -0.4433 0.1879 0.089 Uiso 1 calc . . GR
H31C H 0.5201 -0.3149 0.2161 0.089 Uiso 1 calc . . GR
C30 C 0.5781(4) -0.4660(7) 0.3623(6) 0.057(2) Uani 1 d . . .
H30A H 0.6181 -0.4135 0.3568 0.086 Uiso 1 calc . . GR
H30B H 0.5749 -0.5386 0.3256 0.086 Uiso 1 calc . . GR
H30C H 0.5905 -0.4878 0.4274 0.086 Uiso 1 calc . . GR
C29 C 0.4378(4) -0.4855(7) 0.3380(6) 0.057(2) Uani 1 d . . .
H29A H 0.4491 -0.5002 0.4040 0.086 Uiso 1 calc . . GR
H29B H 0.4381 -0.5615 0.3066 0.086 Uiso 1 calc . . GR
H29C H 0.3873 -0.4481 0.3108 0.086 Uiso 1 calc . . GR
Cl1 Cl 0.20938(17) -0.4427(3) 0.2514(2) 0.0974(9) Uani 1 d . . .
Cl2 Cl 0.2692(3) -0.3334(7) 0.4351(4) 0.205(3) Uani 1 d . . .
C32 C 0.1928(9) -0.3642(13) 0.3369(12) 0.134(6) Uani 1 d . . .
H32A H 0.1687 -0.2872 0.3103 0.161 Uiso 1 calc . . R
H32B H 0.1551 -0.4095 0.3551 0.161 Uiso 1 calc . . R


_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 C1 1.972(5) . ?
Pt1 N1 2.015(4) . ?
Pt1 C3 2.054(6) . ?
Pt1 C2 2.053(6) . ?
C1 N3 1.373(7) . ?
C1 N2 1.348(7) . ?
N1 C9 1.345(7) . ?
N1 C12 1.351(8) . ?
C21 C20 1.362(7) . ?
C21 N3 1.404(6) . ?
C21 C22 1.458(7) . ?
C20 N2 1.395(6) . ?
C20 C26 1.442(6) 3_656 ?
N3 C19 1.465(7) . ?
C10 C9 1.393(8) . ?
C10 C11 1.370(10) . ?
C9 C8 1.472(9) . ?
N2 C18 1.464(7) . ?
C12 C38 1.402(8) . ?
C12 C13 1.478(9) . ?
C11 C38 1.373(10) . ?
C22 C27 1.433(6) . ?
C22 C23 1.366(8) . ?
C27 C27 1.441(10) 3_656 ?
C27 C26 1.421(7) . ?
C3 C8 1.435(8) . ?
C3 C4 1.382(9) . ?
C2 C17 1.394(8) . ?
C2 C13 1.426(8) . ?
C8 C7 1.387(9) . ?
C17 C16 1.387(10) . ?
C13 C14 1.376(9) . ?
C4 C5 1.365(9) . ?
C7 C6 1.392(10) . ?
C26 C20 1.442(6) 3_656 ?
C26 C25 1.410(7) . ?
C24 C23 1.391(7) . ?
C24 C25 1.383(7) . ?
C24 C28 1.535(8) . ?
C28 C31 1.524(10) . ?
C28 C30 1.524(8) . ?
C28 C29 1.542(10) . ?
C5 C6 1.391(10) . ?
C16 C15 1.373(10) . ?
C15 C14 1.392(10) . ?
Cl1 C32 1.673(14) . ?
Cl2 C32 1.673(17) . ?

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
C1 Pt1 N1 178.5(2) . . ?
C1 Pt1 C3 101.1(2) . . ?
C1 Pt1 C2 97.7(2) . . ?
N1 Pt1 C3 80.4(2) . . ?
N1 Pt1 C2 80.8(2) . . ?
C2 Pt1 C3 161.2(2) . . ?
N3 C1 Pt1 126.0(4) . . ?
N2 C1 Pt1 128.3(4) . . ?
N2 C1 N3 105.7(4) . . ?
C9 N1 Pt1 118.2(4) . . ?
C9 N1 C12 124.0(5) . . ?
C12 N1 Pt1 117.8(4) . . ?
C20 C21 N3 106.2(4) . . ?
C20 C21 C22 123.7(4) . . ?
N3 C21 C22 130.1(5) . . ?
C21 C20 N2 107.3(4) . . ?
C21 C20 C26 122.1(5) . 3_656 ?
N2 C20 C26 130.5(5) . 3_656 ?
C1 N3 C21 110.2(4) . . ?
C1 N3 C19 121.4(4) . . ?
C21 N3 C19 128.4(4) . . ?
C11 C10 C9 119.2(6) . . ?
N1 C9 C10 118.4(6) . . ?
N1 C9 C8 113.6(5) . . ?
C10 C9 C8 127.9(6) . . ?
C1 N2 C20 110.7(4) . . ?
C1 N2 C18 120.8(4) . . ?
C20 N2 C18 128.5(4) . . ?
N1 C12 C38 118.0(6) . . ?
N1 C12 C13 113.0(5) . . ?
C38 C12 C13 129.0(6) . . ?
C10 C11 C38 121.3(6) . . ?
C11 C38 C12 119.0(6) . . ?
C27 C22 C21 114.1(4) . . ?
C23 C22 C21 124.5(4) . . ?
C23 C22 C27 121.3(5) . . ?
C22 C27 C27 122.6(5) . 3_656 ?
C26 C27 C22 116.7(4) . . ?
C26 C27 C27 120.7(5) . 3_656 ?
C8 C3 Pt1 112.3(4) . . ?
C4 C3 Pt1 132.6(4) . . ?
C4 C3 C8 115.1(5) . . ?
C17 C2 Pt1 132.7(4) . . ?
C17 C2 C13 115.4(6) . . ?
C13 C2 Pt1 111.8(4) . . ?
C3 C8 C9 115.4(5) . . ?
C7 C8 C9 122.8(5) . . ?
C7 C8 C3 121.8(6) . . ?
C16 C17 C2 122.0(6) . . ?
C2 C13 C12 116.2(5) . . ?
C14 C13 C12 121.5(6) . . ?
C14 C13 C2 122.2(6) . . ?
C5 C4 C3 123.3(6) . . ?
C8 C7 C6 120.4(6) . . ?
C27 C26 C20 116.7(4) . 3_656 ?
C25 C26 C20 123.5(4) . 3_656 ?
C25 C26 C27 119.7(4) . . ?
C23 C24 C28 119.3(5) . . ?
C25 C24 C23 117.9(5) . . ?
C25 C24 C28 122.8(5) . . ?
C22 C23 C24 122.2(5) . . ?
C24 C25 C26 122.1(5) . . ?
C24 C28 C29 108.5(5) . . ?
C31 C28 C24 109.4(6) . . ?
C31 C28 C30 108.0(6) . . ?
C31 C28 C29 110.5(6) . . ?
C30 C28 C24 112.3(5) . . ?
C30 C28 C29 108.0(6) . . ?
C4 C5 C6 121.5(7) . . ?
C15 C16 C17 121.4(7) . . ?
C5 C6 C7 117.8(6) . . ?
C16 C15 C14 118.5(7) . . ?
C13 C14 C15 120.4(6) . . ?
Cl2 C32 Cl1 117.7(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
