# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_[Pt(COD)neoPh]
_database_code_depnum_ccdc_archive 'CCDC 1859573'
loop_
_audit_author_name
_audit_author_address
'Axel Klein'
;University of Cologne, Department of Chemistry
Germany
;
_audit_update_record             
;
2018-08-01 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H24 Pt'
_chemical_formula_sum            'C18 H24 Pt'
_chemical_formula_weight         435.46

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'
Pt Pt -1.7033 8.3905 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2621(9)
_cell_length_b                   14.7331(12)
_cell_length_c                   19.7363(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2984.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    32658
_cell_measurement_theta_min      2.064
_cell_measurement_theta_max      27.416

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    9.389
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0982
_exptl_absorpt_correction_T_max  0.4964
_exptl_absorpt_process_details   
;
The absorption correction (X-RED; Stoe & Cie, 2005) 
was performed after optimizing the crystal shape 
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32658
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3338
_reflns_number_gt                2501
_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       'X-AREA (STOE & Cie 2001)'
_computing_cell_refinement       'X-AREA (STOE & Cie 2001)'
_computing_data_reduction        'X-RED (STOE & Cie 2001)'
_computing_structure_solution    'SIR 2014'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0682P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00109(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3338
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Pt1 Pt 0.29051(2) 0.36423(2) 0.11394(2) 0.02603(13) Uani 1 1 d . . . . .
C12 C 0.1092(6) 0.4434(5) 0.1097(3) 0.0331(14) Uani 1 1 d . . . . .
H16 H 0.114788 0.501470 0.133774 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6696(7) 0.2192(5) 0.2107(3) 0.0368(15) Uani 1 1 d . . . . .
H5 H 0.743320 0.193795 0.230534 0.044 Uiso 1 1 calc R U . . .
C1 C 0.5561(6) 0.3504(4) 0.1675(3) 0.0277(12) Uani 1 1 d . . . . .
C15 C 0.1451(7) 0.2472(4) 0.1039(3) 0.0382(15) Uani 1 1 d . . . . .
H11 H 0.163190 0.194198 0.132348 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2179(7) 0.2535(5) 0.0465(3) 0.0378(15) Uani 1 1 d . . . . .
H12 H 0.280078 0.203496 0.041188 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5459(6) 0.4489(4) 0.1465(3) 0.0286(12) Uani 1 1 d . . . . .
C4 C 0.5649(7) 0.1650(5) 0.1947(3) 0.0343(14) Uani 1 1 d . . . . .
H4 H 0.568858 0.102863 0.202901 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4000(7) 0.4729(5) 0.1483(3) 0.0363(15) Uani 1 1 d . . . . .
H10A H 0.383921 0.525435 0.119873 0.044 Uiso 1 1 calc R U . . .
H10B H 0.374442 0.487920 0.194223 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4528(7) 0.2025(4) 0.1661(3) 0.0323(13) Uani 1 1 d . . . . .
H3 H 0.382011 0.165393 0.156254 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1823(8) 0.2989(5) -0.0198(3) 0.0430(17) Uani 1 1 d . . . . .
H13A H 0.261409 0.308098 -0.045766 0.052 Uiso 1 1 calc R U . . .
H13B H 0.127126 0.257873 -0.045396 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6657(7) 0.3119(5) 0.1974(3) 0.0348(14) Uani 1 1 d . . . . .
H6 H 0.736676 0.348249 0.208521 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6250(8) 0.5136(5) 0.1913(3) 0.0430(16) Uani 1 1 d . . . . .
H9A H 0.614318 0.574706 0.175345 0.065 Uiso 1 1 calc R U . . .
H9B H 0.594757 0.509452 0.237256 0.065 Uiso 1 1 calc R U . . .
H9C H 0.715482 0.497245 0.189445 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1607(6) 0.4464(5) 0.0455(3) 0.0334(14) Uani 1 1 d . . . . .
H15 H 0.196410 0.505587 0.032458 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0013(8) 0.3835(6) 0.1345(4) 0.0495(19) Uani 1 1 d . . . . .
H17A H -0.083294 0.409696 0.119721 0.059 Uiso 1 1 calc R U . . .
H17B H -0.001103 0.383458 0.183627 0.059 Uiso 1 1 calc R U . . .
C14 C 0.0059(7) 0.2856(6) 0.1095(4) 0.0480(19) Uani 1 1 d . . . . .
H18A H -0.035316 0.281996 0.065399 0.058 Uiso 1 1 calc R U . . .
H18B H -0.043635 0.247504 0.140290 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1128(8) 0.3890(5) -0.0134(3) 0.0421(17) Uani 1 1 d . . . . .
H14A H 0.020294 0.377950 -0.007798 0.050 Uiso 1 1 calc R U . . .
H14B H 0.124498 0.422908 -0.055103 0.050 Uiso 1 1 calc R U . . .
C2 C 0.4459(6) 0.2960(4) 0.1521(3) 0.0291(12) Uani 1 1 d . . . . .
C8 C 0.5974(7) 0.4573(5) 0.0734(3) 0.0414(16) Uani 1 1 d . . . . .
H8A H 0.591767 0.519410 0.059051 0.062 Uiso 1 1 calc R U . . .
H8B H 0.686544 0.437738 0.071842 0.062 Uiso 1 1 calc R U . . .
H8C H 0.545829 0.419978 0.043909 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2 2.030(6) . ?
Pt1 C10 2.069(6) . ?
Pt1 C12 2.198(6) . ?
Pt1 C16 2.233(6) . ?
Pt1 C11 2.251(6) . ?
Pt1 C15 2.289(6) . ?
C12 C11 1.374(8) . ?
C12 C13 1.517(10) . ?
C12 H16 0.9800 . ?
C5 C4 1.376(10) . ?
C5 C6 1.391(10) . ?
C5 H5 0.9300 . ?
C1 C6 1.391(9) . ?
C1 C2 1.419(9) . ?
C1 C7 1.512(8) . ?
C15 C16 1.360(10) . ?
C15 C14 1.540(11) . ?
C15 H11 0.9800 . ?
C16 C17 1.515(9) . ?
C16 H12 0.9800 . ?
C7 C9 1.533(9) . ?
C7 C10 1.539(9) . ?
C7 C8 1.541(8) . ?
C4 C3 1.395(9) . ?
C4 H4 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 C2 1.407(8) . ?
C3 H3 0.9300 . ?
C17 C18 1.512(10) . ?
C17 H13A 0.9700 . ?
C17 H13B 0.9700 . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C18 1.519(9) . ?
C11 H15 0.9800 . ?
C13 C14 1.527(12) . ?
C13 H17A 0.9700 . ?
C13 H17B 0.9700 . ?
C14 H18A 0.9700 . ?
C14 H18B 0.9700 . ?
C18 H14A 0.9700 . ?
C18 H14B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
C2 Pt1 C10 80.5(3) . . ?
C2 Pt1 C12 160.3(2) . . ?
C10 Pt1 C12 93.5(3) . . ?
C2 Pt1 C16 97.0(3) . . ?
C10 Pt1 C16 160.2(3) . . ?
C12 Pt1 C16 94.8(3) . . ?
C2 Pt1 C11 162.6(2) . . ?
C10 Pt1 C11 95.8(3) . . ?
C12 Pt1 C11 36.0(2) . . ?
C16 Pt1 C11 80.7(3) . . ?
C2 Pt1 C15 99.9(3) . . ?
C10 Pt1 C15 164.8(3) . . ?
C12 Pt1 C15 81.0(3) . . ?
C16 Pt1 C15 35.0(3) . . ?
C11 Pt1 C15 88.1(3) . . ?
C11 C12 C13 127.1(7) . . ?
C11 C12 Pt1 74.1(4) . . ?
C13 C12 Pt1 108.2(5) . . ?
C11 C12 H16 113.3 . . ?
C13 C12 H16 113.3 . . ?
Pt1 C12 H16 113.3 . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C6 C1 C2 120.3(6) . . ?
C6 C1 C7 124.3(6) . . ?
C2 C1 C7 115.3(5) . . ?
C16 C15 C14 123.1(6) . . ?
C16 C15 Pt1 70.3(4) . . ?
C14 C15 Pt1 108.8(5) . . ?
C16 C15 H11 115.3 . . ?
C14 C15 H11 115.3 . . ?
Pt1 C15 H11 115.3 . . ?
C15 C16 C17 128.0(7) . . ?
C15 C16 Pt1 74.8(4) . . ?
C17 C16 Pt1 105.8(5) . . ?
C15 C16 H12 113.3 . . ?
C17 C16 H12 113.3 . . ?
Pt1 C16 H12 113.3 . . ?
C1 C7 C9 113.7(5) . . ?
C1 C7 C10 106.4(5) . . ?
C9 C7 C10 111.1(5) . . ?
C1 C7 C8 108.1(5) . . ?
C9 C7 C8 107.9(5) . . ?
C10 C7 C8 109.6(5) . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C7 C10 Pt1 110.1(4) . . ?
C7 C10 H10A 109.6 . . ?
Pt1 C10 H10A 109.6 . . ?
C7 C10 H10B 109.6 . . ?
Pt1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C18 C17 C16 115.4(6) . . ?
C18 C17 H13A 108.4 . . ?
C16 C17 H13A 108.4 . . ?
C18 C17 H13B 108.4 . . ?
C16 C17 H13B 108.4 . . ?
H13A C17 H13B 107.5 . . ?
C5 C6 C1 120.2(6) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C18 124.3(7) . . ?
C12 C11 Pt1 69.9(3) . . ?
C18 C11 Pt1 110.6(4) . . ?
C12 C11 H15 114.5 . . ?
C18 C11 H15 114.5 . . ?
Pt1 C11 H15 114.5 . . ?
C12 C13 C14 114.2(6) . . ?
C12 C13 H17A 108.7 . . ?
C14 C13 H17A 108.7 . . ?
C12 C13 H17B 108.7 . . ?
C14 C13 H17B 108.7 . . ?
H17A C13 H17B 107.6 . . ?
C13 C14 C15 114.5(6) . . ?
C13 C14 H18A 108.6 . . ?
C15 C14 H18A 108.6 . . ?
C13 C14 H18B 108.6 . . ?
C15 C14 H18B 108.6 . . ?
H18A C14 H18B 107.6 . . ?
C17 C18 C11 113.6(5) . . ?
C17 C18 H14A 108.8 . . ?
C11 C18 H14A 108.8 . . ?
C17 C18 H14B 108.8 . . ?
C11 C18 H14B 108.8 . . ?
H14A C18 H14B 107.7 . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 Pt1 126.7(5) . . ?
C1 C2 Pt1 115.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C15 C16 C17 1.7(11) . . . . ?
Pt1 C15 C16 C17 -98.4(7) . . . . ?
C14 C15 C16 Pt1 100.1(6) . . . . ?
C6 C1 C7 C9 -31.4(8) . . . . ?
C2 C1 C7 C9 151.1(5) . . . . ?
C6 C1 C7 C10 -154.0(5) . . . . ?
C2 C1 C7 C10 28.5(6) . . . . ?
C6 C1 C7 C8 88.4(7) . . . . ?
C2 C1 C7 C8 -89.1(6) . . . . ?
C6 C5 C4 C3 -1.3(9) . . . . ?
C1 C7 C10 Pt1 -37.9(5) . . . . ?
C9 C7 C10 Pt1 -162.1(4) . . . . ?
C8 C7 C10 Pt1 78.7(6) . . . . ?
C5 C4 C3 C2 1.2(9) . . . . ?
C15 C16 C17 C18 41.4(11) . . . . ?
Pt1 C16 C17 C18 -41.4(8) . . . . ?
C4 C5 C6 C1 -0.3(9) . . . . ?
C2 C1 C6 C5 1.8(9) . . . . ?
C7 C1 C6 C5 -175.5(5) . . . . ?
C13 C12 C11 C18 0.7(11) . . . . ?
Pt1 C12 C11 C18 101.7(6) . . . . ?
C13 C12 C11 Pt1 -101.1(7) . . . . ?
C11 C12 C13 C14 43.0(10) . . . . ?
Pt1 C12 C13 C14 -40.5(8) . . . . ?
C12 C13 C14 C15 35.8(9) . . . . ?
C16 C15 C14 C13 -90.3(9) . . . . ?
Pt1 C15 C14 C13 -12.1(8) . . . . ?
C16 C17 C18 C11 36.5(10) . . . . ?
C12 C11 C18 C17 -90.3(9) . . . . ?
Pt1 C11 C18 C17 -11.2(8) . . . . ?
C4 C3 C2 C1 0.4(9) . . . . ?
C4 C3 C2 Pt1 -177.8(4) . . . . ?
C6 C1 C2 C3 -1.9(8) . . . . ?
C7 C1 C2 C3 175.7(5) . . . . ?
C6 C1 C2 Pt1 176.5(4) . . . . ?
C7 C1 C2 Pt1 -5.9(6) . . . . ?

_refine_diff_density_max         1.933
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.210

