Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Alessandro Pasini'
_publ_contact_author_email       ALESSANDRO.PASINI@UNIMI.IT

_publ_section_title              
;
cis Influence in trans-Pt(PPh3)2 Complexes
;
loop_
_publ_author_name
'Alessandro Pasini'
'Carlo Manassero'
'Mario Manassero'
'Luca Rigamonti'
'Michele Rusconi'

data_compound_t-4
_database_code_depnum_ccdc_archive 'CCDC 695960'

_audit_creation_date             08-02-23
_audit_creation_method           'from The Personal SDP version 2.1.1'

_chemical_formula_sum            'C36 H30 Cl N O3 P2 Pt'
_chemical_formula_weight         817.14

_computing_data_collection       'SMART (Bruker)'
_computing_cell_refinement       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP
;
_computing_structure_refinement  
; Full-matrix least-squares (The Personal SDP, 1991)
;

_cell_length_a                   11.901(1)
_cell_length_b                   23.988(2)
_cell_length_c                   12.213(1)
_cell_angle_alpha                90
_cell_angle_beta                 111.77(1)
_cell_angle_gamma                90
_cell_volume                     3237.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223
_cell_measurement_reflns_used    147
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    4.594
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
; SADABS
;
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      223
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'SMART CCD area detector'
_diffrn_measurement_device       'SMART (Bruker)'
_diffrn_measurement_method       omega
_diffrn_standards_number         315
_diffrn_standards_decay_%        0.00

_diffrn_reflns_number_total      61238
_diffrn_reflns_number_independent 8584
_R_int                           0.0292

_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         30.00
_total_number_of_frames          3660
_time_per_frame_seconds          10
_frame_width_degrees             0.30
_detector_sample_distance_cm     6.00
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_max 0.34
_diffrn_measured_fraction_theta_full 0.99

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
PT 0 4 -2.3520 8.3880 'International Tables Vol IV Table 2.2A'
CL 0 4 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
P 0 8 0.0900 0.0950 'International Tables Vol IV Table 2.2A'
O 0 12 0.0080 0.0060 'International Tables Vol IV Table 2.2A'
N 0 4 0.0040 0.0030 'International Tables Vol IV Table 2.2A'
C 0 144 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 120 0.0000 0.0000 'International Tables Vol IV Table 2.2A'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
PT 0.510243(6) 0.145704(3) -.319945(6) 1.00 0.03086(3) Uani PT
CL 0.55975(5) 0.05301(2) -0.28690(5) 1.00 0.0479(2) Uani CL
P1 0.70410(4) 0.16430(2) -0.31067(4) 1.00 0.0322(2) Uani P
P2 0.31874(4) 0.12428(2) -0.32542(4) 1.00 0.0318(2) Uani P
O1 0.4637(1) 0.22698(6) -0.3641(1) 1.00 0.0419(5) Uani O
O2 0.5016(2) 0.2427(1) -0.1798(1) 1.00 0.081(1) Uani O
O3 0.4348(2) 0.30800(8) -0.3086(2) 1.00 0.086(1) Uani O
N 0.4685(2) 0.25922(8) -0.2821(2) 1.00 0.0520(8) Uani N
C111 0.7482(2) 0.23717(8) -0.2843(2) 1.00 0.0348(7) Uani C
C112 0.8229(2) 0.25640(9) -0.1733(2) 1.00 0.0407(8) Uani C
C113 0.8534(2) 0.3122(1) -0.1559(2) 1.00 0.0520(9) Uani C
C114 0.8113(2) 0.34925(9) -0.2475(2) 1.00 0.056(1) Uani C
C115 0.7368(2) 0.3309(1) -0.3575(2) 1.00 0.055(1) Uani C
C116 0.7038(2) 0.2752(1) -0.3758(2) 1.00 0.0465(9) Uani C
C121 0.7222(2) 0.14696(8) -0.4482(2) 1.00 0.0355(7) Uani C
C122 0.8087(2) 0.1734(1) -0.4820(2) 1.00 0.0443(8) Uani C
C123 0.8179(2) 0.1605(1) -0.5885(2) 1.00 0.0541(9) Uani C
C124 0.7432(2) 0.1208(1) -0.6613(2) 1.00 0.0569(9) Uani C
C125 0.6597(2) 0.0937(1) -0.6278(2) 1.00 0.055(1) Uani C
C126 0.6484(2) 0.1070(1) -0.5215(2) 1.00 0.0441(8) Uani C
C131 0.8210(2) 0.12705(9) -0.1938(2) 1.00 0.0360(7) Uani C
C132 0.8092(2) 0.1216(1) -0.0851(2) 1.00 0.054(1) Uani C
C133 0.9013(2) 0.0959(1) 0.0081(2) 1.00 0.063(1) Uani C
C134 1.0013(2) 0.0747(1) -0.0086(2) 1.00 0.058(1) Uani C
C135 1.0130(2) 0.0807(1) -0.1156(2) 1.00 0.057(1) Uani C
C136 0.9229(2) 0.1064(1) -0.2083(2) 1.00 0.0453(9) Uani C
C211 0.2228(2) 0.18284(8) -0.3208(2) 1.00 0.0361(7) Uani C
C212 0.1904(2) 0.2210(1) -0.4110(2) 1.00 0.0519(9) Uani C
C213 0.1151(2) 0.2657(1) -0.4113(2) 1.00 0.061(1) Uani C
C214 0.0711(2) 0.2708(1) -0.3232(2) 1.00 0.060(1) Uani C
C215 0.1014(2) 0.2330(1) -0.2344(2) 1.00 0.059(1) Uani C
C216 0.1781(2) 0.1890(1) -0.2318(2) 1.00 0.0476(8) Uani C
C221 0.2260(2) 0.08514(9) -0.4551(2) 1.00 0.0434(8) Uani C
C222 0.2765(2) 0.0535(1) -0.5182(2) 1.00 0.0489(9) Uani C
C223 0.2041(2) 0.0239(1) -0.6172(2) 1.00 0.062(1) Uani C
C224 0.0830(3) 0.0265(1) -0.6538(3) 1.00 0.105(2) Uani C
C225 0.0317(3) 0.0564(2) -0.5895(4) 1.00 0.170(2) Uani C
C226 0.1022(2) 0.0861(1) -0.4915(3) 1.00 0.121(1) Uani C
C231 0.3310(2) 0.08233(9) -0.1985(2) 1.00 0.0371(7) Uani C
C232 0.2770(2) 0.0307(1) -0.2082(2) 1.00 0.0455(9) Uani C
C233 0.2908(3) 0.0007(1) -0.1069(3) 1.00 0.079(1) Uani C
C234 0.3550(2) 0.0211(1) 0.0005(2) 1.00 0.084(1) Uani C
C235 0.4117(3) 0.0724(1) 0.0123(2) 1.00 0.077(1) Uani C
C236 0.3998(2) 0.1028(1) -0.0877(2) 1.00 0.057(1) Uani C
H1 0.8537 0.2305 -0.1080 1.00 0.0448 Uiso H
H2 0.9050 0.3252 -0.0782 1.00 0.0573 Uiso H
H3 0.8338 0.3883 -0.2349 1.00 0.0613 Uiso H
H4 0.7074 0.3571 -0.4225 1.00 0.0607 Uiso H
H5 0.6495 0.2628 -0.4529 1.00 0.0511 Uiso H
H6 0.8624 0.2009 -0.4306 1.00 0.0487 Uiso H
H7 0.8773 0.1794 -0.6122 1.00 0.0595 Uiso H
H8 0.7497 0.1120 -0.7363 1.00 0.0625 Uiso H
H9 0.6084 0.0652 -0.6783 1.00 0.0606 Uiso H
H10 0.5884 0.0881 -0.4987 1.00 0.0485 Uiso H
H11 0.7377 0.1356 -0.0740 1.00 0.0593 Uiso H
H12 0.8948 0.0930 0.0847 1.00 0.0693 Uiso H
H13 1.0634 0.0554 0.0553 1.00 0.0641 Uiso H
H14 1.0850 0.0669 -0.1262 1.00 0.0631 Uiso H
H15 0.9313 0.1099 -0.2840 1.00 0.0499 Uiso H
H16 0.2199 0.2170 -0.4747 1.00 0.0571 Uiso H
H17 0.0940 0.2930 -0.4742 1.00 0.0674 Uiso H
H18 0.0179 0.3016 -0.3242 1.00 0.0660 Uiso H
H19 0.0694 0.2367 -0.1724 1.00 0.0653 Uiso H
H20 0.2004 0.1625 -0.1674 1.00 0.0524 Uiso H
H21 0.3639 0.0517 -0.4935 1.00 0.0538 Uiso H
H22 0.2414 0.0013 -0.6601 1.00 0.0683 Uiso H
H23 0.0326 0.0073 -0.7250 1.00 0.1159 Uiso H
H24 -0.0556 0.0567 -0.6131 1.00 0.1873 Uiso H
H25 0.0641 0.1079 -0.4480 1.00 0.1336 Uiso H
H26 0.2297 0.0155 -0.2852 1.00 0.0610 Uiso H
H27 0.2535 -0.0357 -0.1139 1.00 0.0871 Uiso H
H28 0.3616 -0.0001 0.0703 1.00 0.0929 Uiso H
H29 0.4594 0.0868 0.0898 1.00 0.0848 Uiso H
H30 0.4397 0.1386 -0.0802 1.00 0.0625 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
PT 0.02617(3) 0.03692(4) 0.03143(3) 0.00417(3) 0.01291(2) 0.00496(3) PT
CL 0.0407(2) 0.0432(3) 0.0644(3) 0.0100(2) 0.0250(2) 0.0143(2) CL
P1 0.0271(2) 0.0385(2) 0.0327(2) 0.0026(2) 0.0131(1) 0.0035(2) P
P2 0.0255(2) 0.0370(2) 0.0338(2) 0.0024(2) 0.0119(1) 0.0000(2) P
O1 0.0399(6) 0.0471(8) 0.0416(6) 0.0084(6) 0.0182(5) 0.0111(6) O
O2 0.111(1) 0.081(1) 0.0478(9) 0.013(1) 0.0272(9) -0.0121(9) O
O3 0.117(1) 0.046(1) 0.109(1) 0.016(1) 0.0589(9) 0.002(1) O
N 0.0485(9) 0.048(1) 0.060(1) -0.0002(8) 0.0205(7) 0.0059(9) N
C111 0.0307(7) 0.039(1) 0.0389(8) 0.0039(7) 0.0170(6) 0.0012(8) C
C112 0.0456(9) 0.044(1) 0.0367(8) 0.0001(9) 0.0200(6) -0.0002(8) C
C113 0.065(1) 0.049(1) 0.047(1) -0.005(1) 0.0264(8) -0.009(1) C
C114 0.070(1) 0.040(1) 0.064(1) 0.001(1) 0.0326(9) -0.006(1) C
C115 0.062(1) 0.043(1) 0.063(1) 0.013(1) 0.0257(9) 0.016(1) C
C116 0.045(1) 0.046(1) 0.045(1) 0.0071(9) 0.0119(8) 0.005(1) C
C121 0.0314(8) 0.043(1) 0.0344(8) 0.0062(7) 0.0146(6) 0.0033(8) C
C122 0.0426(9) 0.047(1) 0.0496(9) 0.0034(9) 0.0249(7) 0.0046(9) C
C123 0.060(1) 0.058(1) 0.057(1) 0.014(1) 0.0366(7) 0.013(1) C
C124 0.067(1) 0.069(1) 0.041(1) 0.024(1) 0.0271(8) 0.006(1) C
C125 0.053(1) 0.066(1) 0.043(1) 0.010(1) 0.0136(9) -0.009(1) C
C126 0.0390(9) 0.052(1) 0.0406(9) 0.0016(9) 0.0147(7) -0.0013(9) C
C131 0.0319(8) 0.0348(9) 0.0382(9) -0.0017(8) 0.0096(7) 0.0029(8) C
C132 0.049(1) 0.069(1) 0.043(1) 0.001(1) 0.0162(8) 0.014(1) C
C133 0.063(1) 0.071(2) 0.047(1) -0.011(1) 0.010(1) 0.023(1) C
C134 0.044(1) 0.045(1) 0.064(1) -0.007(1) -0.006(1) 0.011(1) C
C135 0.040(1) 0.051(1) 0.067(1) 0.010(1) 0.003(1) 0.000(1) C
C136 0.0357(9) 0.047(1) 0.049(1) 0.0050(9) 0.0100(8) -0.001(1) C
C211 0.0259(7) 0.038(1) 0.0433(9) 0.0006(7) 0.0112(6) -0.0035(8) C
C212 0.046(1) 0.057(1) 0.052(1) 0.014(1) 0.0180(8) 0.010(1) C
C213 0.052(1) 0.051(1) 0.071(1) 0.016(1) 0.012(1) 0.009(1) C
C214 0.036(1) 0.054(1) 0.080(1) 0.008(1) 0.0111(9) -0.026(1) C
C215 0.045(1) 0.073(2) 0.062(1) 0.010(1) 0.0218(8) -0.019(1) C
C216 0.0390(9) 0.058(1) 0.049(1) 0.0045(9) 0.0199(7) -0.006(1) C
C221 0.0351(9) 0.045(1) 0.043(1) 0.0073(9) 0.0062(8) -0.0073(9) C
C222 0.050(1) 0.051(1) 0.049(1) 0.000(1) 0.0214(8) -0.006(1) C
C223 0.079(2) 0.052(1) 0.053(1) 0.004(1) 0.022(1) -0.013(1) C
C224 0.080(2) 0.084(2) 0.098(2) 0.033(1) -0.031(2) -0.054(1) C
C225 0.051(2) 0.173(2) 0.209(3) 0.042(2) -0.041(2) -0.144(2) C
C226 0.038(1) 0.135(2) 0.156(2) 0.020(1) -0.006(1) -0.104(1) C
C231 0.0299(7) 0.041(1) 0.0446(9) 0.0058(8) 0.0191(6) 0.0060(8) C
C232 0.054(1) 0.046(1) 0.080(1) 0.001(1) 0.0403(8) 0.006(1) C
C233 0.094(1) 0.059(1) 0.111(1) 0.014(1) 0.069(1) 0.032(1) C
C234 0.103(1) 0.088(2) 0.091(1) 0.051(1) 0.0706(9) 0.059(1) C
C235 0.079(1) 0.109(2) 0.046(1) 0.038(1) 0.027(1) 0.024(1) C
C236 0.059(1) 0.067(2) 0.045(1) 0.005(1) 0.0196(9) 0.008(1) C

_refine_special_details          
;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^)
\s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^
P = 0.0300
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8584
_refine_ls_number_parameters     397
_refine_ls_number_constraints    0
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_obs          0.028
_refine_ls_wR_factor_obs         0.051
_conventional_R1_(I>2\s(I))      0.020
_reflections_with_I>2\s(I)       7338
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.003
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.150
_refine_diff_density_esd         0.127

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PT CL 2.297(1) 1_555 1_555 yes
PT P1 2.311(1) 1_555 1_555 yes
PT P2 2.313(1) 1_555 1_555 yes
PT O1 2.044(1) 1_555 1_555 yes
P1 C111 1.819(2) 1_555 1_555 yes
P1 C121 1.819(2) 1_555 1_555 yes
P1 C131 1.816(2) 1_555 1_555 yes
P2 C211 1.824(2) 1_555 1_555 yes
P2 C221 1.820(2) 1_555 1_555 yes
P2 C231 1.808(2) 1_555 1_555 yes
O1 N 1.250(3) 1_555 1_555 yes
O2 N 1.228(3) 1_555 1_555 yes
O3 N 1.240(3) 1_555 1_555 yes
C111 C112 1.396(2) 1_555 1_555 yes
C111 C116 1.387(3) 1_555 1_555 yes
C112 C113 1.382(3) 1_555 1_555 yes
C112 H1 0.970 1_555 1_555 yes
C113 C114 1.371(3) 1_555 1_555 yes
C113 H2 0.970 1_555 1_555 yes
C114 C115 1.379(3) 1_555 1_555 yes
C114 H3 0.970 1_555 1_555 yes
C115 C116 1.387(3) 1_555 1_555 yes
C115 H4 0.970 1_555 1_555 yes
C116 H5 0.970 1_555 1_555 yes
C121 C122 1.395(3) 1_555 1_555 yes
C121 C126 1.382(3) 1_555 1_555 yes
C122 C123 1.380(4) 1_555 1_555 yes
C122 H6 0.970 1_555 1_555 yes
C123 C124 1.379(3) 1_555 1_555 yes
C123 H7 0.970 1_555 1_555 yes
C124 C125 1.371(4) 1_555 1_555 yes
C124 H8 0.970 1_555 1_555 yes
C125 C126 1.390(4) 1_555 1_555 yes
C125 H9 0.970 1_555 1_555 yes
C126 H10 0.970 1_555 1_555 yes
C131 C132 1.392(3) 1_555 1_555 yes
C131 C136 1.382(3) 1_555 1_555 yes
C132 C133 1.397(3) 1_555 1_555 yes
C132 H11 0.970 1_555 1_555 yes
C133 C134 1.377(4) 1_555 1_555 yes
C133 H12 0.970 1_555 1_555 yes
C134 C135 1.372(4) 1_555 1_555 yes
C134 H13 0.970 1_555 1_555 yes
C135 C136 1.382(3) 1_555 1_555 yes
C135 H14 0.970 1_555 1_555 yes
C136 H15 0.970 1_555 1_555 yes
C211 C212 1.374(3) 1_555 1_555 yes
C211 C216 1.384(3) 1_555 1_555 yes
C212 C213 1.395(4) 1_555 1_555 yes
C212 H16 0.970 1_555 1_555 yes
C213 C214 1.366(5) 1_555 1_555 yes
C213 H17 0.970 1_555 1_555 yes
C214 C215 1.357(4) 1_555 1_555 yes
C214 H18 0.970 1_555 1_555 yes
C215 C216 1.387(4) 1_555 1_555 yes
C215 H19 0.970 1_555 1_555 yes
C216 H20 0.970 1_555 1_555 yes
C221 C222 1.369(4) 1_555 1_555 yes
C221 C226 1.372(3) 1_555 1_555 yes
C222 C223 1.391(3) 1_555 1_555 yes
C222 H21 0.970 1_555 1_555 yes
C223 C224 1.343(4) 1_555 1_555 yes
C223 H22 0.970 1_555 1_555 yes
C224 C225 1.362(6) 1_555 1_555 yes
C224 H23 0.970 1_555 1_555 yes
C225 C226 1.379(5) 1_555 1_555 yes
C225 H24 0.970 1_555 1_555 yes
C226 H25 0.970 1_555 1_555 yes
C231 C232 1.381(3) 1_555 1_555 yes
C231 C236 1.386(3) 1_555 1_555 yes
C232 C233 1.387(4) 1_555 1_555 yes
C232 H26 0.970 1_555 1_555 yes
C233 C234 1.343(4) 1_555 1_555 yes
C233 H27 0.970 1_555 1_555 yes
C234 C235 1.383(4) 1_555 1_555 yes
C234 H28 0.970 1_555 1_555 yes
C235 C236 1.384(4) 1_555 1_555 yes
C235 H29 0.970 1_555 1_555 yes
C236 H30 0.970 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CL PT P1 89.5(1) 1_555 1_555 1_555 yes
CL PT P2 88.6(1) 1_555 1_555 1_555 yes
CL PT O1 175.1(1) 1_555 1_555 1_555 yes
P1 PT P2 178.0(1) 1_555 1_555 1_555 yes
P1 PT O1 89.8(1) 1_555 1_555 1_555 yes
P2 PT O1 92.1(1) 1_555 1_555 1_555 yes
PT P1 C111 114.3(1) 1_555 1_555 1_555 yes
PT P1 C121 111.6(1) 1_555 1_555 1_555 yes
PT P1 C131 113.8(1) 1_555 1_555 1_555 yes
C111 P1 C121 105.0(1) 1_555 1_555 1_555 yes
C111 P1 C131 104.3(1) 1_555 1_555 1_555 yes
C121 P1 C131 107.1(1) 1_555 1_555 1_555 yes
PT P2 C211 116.7(1) 1_555 1_555 1_555 yes
PT P2 C221 114.4(1) 1_555 1_555 1_555 yes
PT P2 C231 109.5(1) 1_555 1_555 1_555 yes
C211 P2 C221 103.9(1) 1_555 1_555 1_555 yes
C211 P2 C231 104.8(1) 1_555 1_555 1_555 yes
C221 P2 C231 106.8(1) 1_555 1_555 1_555 yes
PT O1 N 116.8(1) 1_555 1_555 1_555 yes
O1 N O2 121.1(2) 1_555 1_555 1_555 yes
O1 N O3 117.5(2) 1_555 1_555 1_555 yes
O2 N O3 121.4(2) 1_555 1_555 1_555 yes
P1 C111 C112 121.9(1) 1_555 1_555 1_555 yes
P1 C111 C116 119.4(1) 1_555 1_555 1_555 yes
C112 C111 C116 118.7(2) 1_555 1_555 1_555 yes
C111 C112 C113 120.4(2) 1_555 1_555 1_555 yes
C111 C112 H1 119.8 1_555 1_555 1_555 yes
C113 C112 H1 119.8 1_555 1_555 1_555 yes
C112 C113 C114 120.5(2) 1_555 1_555 1_555 yes
C112 C113 H2 119.8 1_555 1_555 1_555 yes
C114 C113 H2 119.8 1_555 1_555 1_555 yes
C113 C114 C115 119.8(2) 1_555 1_555 1_555 yes
C113 C114 H3 120.1 1_555 1_555 1_555 yes
C115 C114 H3 120.1 1_555 1_555 1_555 yes
C114 C115 C116 120.4(2) 1_555 1_555 1_555 yes
C114 C115 H4 119.8 1_555 1_555 1_555 yes
C116 C115 H4 119.8 1_555 1_555 1_555 yes
C111 C116 C115 120.2(2) 1_555 1_555 1_555 yes
C111 C116 H5 119.9 1_555 1_555 1_555 yes
C115 C116 H5 119.9 1_555 1_555 1_555 yes
P1 C121 C122 121.5(1) 1_555 1_555 1_555 yes
P1 C121 C126 119.5(2) 1_555 1_555 1_555 yes
C122 C121 C126 119.0(2) 1_555 1_555 1_555 yes
C121 C122 C123 120.1(2) 1_555 1_555 1_555 yes
C121 C122 H6 120.0 1_555 1_555 1_555 yes
C123 C122 H6 120.0 1_555 1_555 1_555 yes
C122 C123 C124 120.4(2) 1_555 1_555 1_555 yes
C122 C123 H7 119.8 1_555 1_555 1_555 yes
C124 C123 H7 119.8 1_555 1_555 1_555 yes
C123 C124 C125 120.0(2) 1_555 1_555 1_555 yes
C123 C124 H8 120.0 1_555 1_555 1_555 yes
C125 C124 H8 120.0 1_555 1_555 1_555 yes
C124 C125 C126 120.1(2) 1_555 1_555 1_555 yes
C124 C125 H9 120.0 1_555 1_555 1_555 yes
C126 C125 H9 120.0 1_555 1_555 1_555 yes
C121 C126 C125 120.4(2) 1_555 1_555 1_555 yes
C121 C126 H10 119.8 1_555 1_555 1_555 yes
C125 C126 H10 119.8 1_555 1_555 1_555 yes
P1 C131 C132 118.5(2) 1_555 1_555 1_555 yes
P1 C131 C136 122.0(2) 1_555 1_555 1_555 yes
C132 C131 C136 119.4(2) 1_555 1_555 1_555 yes
C131 C132 C133 119.5(2) 1_555 1_555 1_555 yes
C131 C132 H11 120.2 1_555 1_555 1_555 yes
C133 C132 H11 120.2 1_555 1_555 1_555 yes
C132 C133 C134 120.2(3) 1_555 1_555 1_555 yes
C132 C133 H12 119.9 1_555 1_555 1_555 yes
C134 C133 H12 119.9 1_555 1_555 1_555 yes
C133 C134 C135 120.1(2) 1_555 1_555 1_555 yes
C133 C134 H13 120.0 1_555 1_555 1_555 yes
C135 C134 H13 120.0 1_555 1_555 1_555 yes
C134 C135 C136 120.3(3) 1_555 1_555 1_555 yes
C134 C135 H14 119.8 1_555 1_555 1_555 yes
C136 C135 H14 119.8 1_555 1_555 1_555 yes
C131 C136 C135 120.5(2) 1_555 1_555 1_555 yes
C131 C136 H15 119.8 1_555 1_555 1_555 yes
C135 C136 H15 119.8 1_555 1_555 1_555 yes
P2 C211 C212 118.8(2) 1_555 1_555 1_555 yes
P2 C211 C216 122.3(2) 1_555 1_555 1_555 yes
C212 C211 C216 118.9(2) 1_555 1_555 1_555 yes
C211 C212 C213 120.2(3) 1_555 1_555 1_555 yes
C211 C212 H16 119.9 1_555 1_555 1_555 yes
C213 C212 H16 119.9 1_555 1_555 1_555 yes
C212 C213 C214 120.1(2) 1_555 1_555 1_555 yes
C212 C213 H17 119.9 1_555 1_555 1_555 yes
C214 C213 H17 119.9 1_555 1_555 1_555 yes
C213 C214 C215 120.2(2) 1_555 1_555 1_555 yes
C213 C214 H18 119.9 1_555 1_555 1_555 yes
C215 C214 H18 119.9 1_555 1_555 1_555 yes
C214 C215 C216 120.3(3) 1_555 1_555 1_555 yes
C214 C215 H19 119.9 1_555 1_555 1_555 yes
C216 C215 H19 119.9 1_555 1_555 1_555 yes
C211 C216 C215 120.4(2) 1_555 1_555 1_555 yes
C211 C216 H20 119.8 1_555 1_555 1_555 yes
C215 C216 H20 119.8 1_555 1_555 1_555 yes
P2 C221 C222 121.6(2) 1_555 1_555 1_555 yes
P2 C221 C226 120.3(2) 1_555 1_555 1_555 yes
C222 C221 C226 118.0(2) 1_555 1_555 1_555 yes
C221 C222 C223 120.8(2) 1_555 1_555 1_555 yes
C221 C222 H21 119.6 1_555 1_555 1_555 yes
C223 C222 H21 119.6 1_555 1_555 1_555 yes
C222 C223 C224 120.5(3) 1_555 1_555 1_555 yes
C222 C223 H22 119.7 1_555 1_555 1_555 yes
C224 C223 H22 119.7 1_555 1_555 1_555 yes
C223 C224 C225 119.2(3) 1_555 1_555 1_555 yes
C223 C224 H23 120.4 1_555 1_555 1_555 yes
C225 C224 H23 120.4 1_555 1_555 1_555 yes
C224 C225 C226 120.9(3) 1_555 1_555 1_555 yes
C224 C225 H24 119.5 1_555 1_555 1_555 yes
C226 C225 H24 119.5 1_555 1_555 1_555 yes
C221 C226 C225 120.5(3) 1_555 1_555 1_555 yes
C221 C226 H25 119.8 1_555 1_555 1_555 yes
C225 C226 H25 119.8 1_555 1_555 1_555 yes
P2 C231 C232 122.6(2) 1_555 1_555 1_555 yes
P2 C231 C236 118.1(2) 1_555 1_555 1_555 yes
C232 C231 C236 119.3(2) 1_555 1_555 1_555 yes
C231 C232 C233 119.4(2) 1_555 1_555 1_555 yes
C231 C232 H26 120.3 1_555 1_555 1_555 yes
C233 C232 H26 120.3 1_555 1_555 1_555 yes
C232 C233 C234 121.3(3) 1_555 1_555 1_555 yes
C232 C233 H27 119.4 1_555 1_555 1_555 yes
C234 C233 H27 119.4 1_555 1_555 1_555 yes
C233 C234 C235 120.3(3) 1_555 1_555 1_555 yes
C233 C234 H28 119.9 1_555 1_555 1_555 yes
C235 C234 H28 119.9 1_555 1_555 1_555 yes
C234 C235 C236 119.4(2) 1_555 1_555 1_555 yes
C234 C235 H29 120.3 1_555 1_555 1_555 yes
C236 C235 H29 120.3 1_555 1_555 1_555 yes
C231 C236 C235 120.3(2) 1_555 1_555 1_555 yes
C231 C236 H30 119.9 1_555 1_555 1_555 yes
C235 C236 H30 119.9 1_555 1_555 1_555 yes

_publ_section_references         
;
Sheldrick, G.M. (1985). SHELXS86. Program for the solution of
crystal structures. Univ. of Gottingen, Federal Republic of Germany.
;
_chemical_name_common            (trans-Pt(PPh3)2Cl(NO3))

data_compound_t-5.CHCl3
_database_code_depnum_ccdc_archive 'CCDC 695961'

_audit_creation_date             08-05-01
_audit_creation_method           'from The Personal SDP version 2.1.1'

_chemical_formula_sum            'C39 H34 Cl4 O2 P2 Pt'
_chemical_formula_weight         933.55

_computing_data_collection       'SMART (Bruker)'
_computing_cell_refinement       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP
;
_computing_structure_refinement  
; Full-matrix least-squares (The Personal SDP, 1991)
;

_cell_length_a                   12.4838(7)
_cell_length_b                   11.0835(6)
_cell_length_c                   27.8572(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.859(1)
_cell_angle_gamma                90
_cell_volume                     3772.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    168
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
; SADABS
;
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'SMART CCD area detector'
_diffrn_measurement_device       'SMART (Bruker)'
_diffrn_measurement_method       omega
_diffrn_standards_number         381
_diffrn_standards_decay_%        0.00

_diffrn_reflns_number_total      47543
_diffrn_reflns_number_independent 9733
_R_int                           0.0206

_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38

_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         30.00
_total_number_of_frames          1500
_time_per_frame_seconds          10
_frame_width_degrees             0.50
_detector_sample_distance_cm     6.00
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_max 0.39
_diffrn_measured_fraction_theta_full 0.99

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
PT 0 4 -2.3520 8.3880 'International Tables Vol IV Table 2.2A'
CL 0 16 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
P 0 8 0.0900 0.0950 'International Tables Vol IV Table 2.2A'
O 0 8 0.0080 0.0060 'International Tables Vol IV Table 2.2A'
C 0 156 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 136 0.0000 0.0000 'International Tables Vol IV Table 2.2A'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
PT 0.279464(6) 0.343322(7) 0.050889(3) 1.00 0.01491(2) Uani PT
CL1 0.44970(4) 0.32943(5) 0.03061(2) 1.00 0.0224(2) Uani CL
CL2 -0.27511(7) 0.35137(6) 0.33951(3) 1.00 0.0482(3) Uani CL
CL3 -0.23235(7) 0.52411(6) 0.26956(3) 1.00 0.0537(3) Uani CL
CL4 -0.05419(7) 0.39387(9) 0.32911(3) 1.00 0.0710(4) Uani CL
P1 0.36448(4) 0.40231(5) 0.12864(2) 1.00 0.0161(2) Uani P
P2 0.19347(4) 0.28159(5) -0.02669(2) 1.00 0.0165(2) Uani P
O1 0.1317(1) 0.3534(1) 0.07036(5) 1.00 0.0198(5) Uani O
O2 0.1541(1) 0.1622(1) 0.09577(7) 1.00 0.0328(6) Uani O
C1 0.1004(2) 0.2557(2) 0.08906(7) 1.00 0.0232(8) Uani C
C2 -0.0104(2) 0.2670(3) 0.10230(9) 1.00 0.0399(9) Uani C
C3 -0.1822(2) 0.4605(2) 0.32775(9) 1.00 0.0344(9) Uani C
C111 0.2731(2) 0.4241(2) 0.17123(7) 1.00 0.0184(7) Uani C
C112 0.2137(2) 0.5308(2) 0.16932(8) 1.00 0.0243(8) Uani C
C113 0.1462(2) 0.5507(2) 0.20221(9) 1.00 0.0299(9) Uani C
C114 0.1348(2) 0.4649(2) 0.23643(8) 1.00 0.0313(9) Uani C
C115 0.1912(2) 0.3564(2) 0.23804(9) 1.00 0.0317(9) Uani C
C116 0.2607(2) 0.3363(2) 0.20552(8) 1.00 0.0251(8) Uani C
C121 0.4396(2) 0.5439(2) 0.13360(7) 1.00 0.0185(7) Uani C
C122 0.4764(2) 0.5960(2) 0.17994(8) 1.00 0.0251(8) Uani C
C123 0.5365(2) 0.7016(2) 0.18452(9) 1.00 0.0301(9) Uani C
C124 0.5602(2) 0.7565(2) 0.14322(9) 1.00 0.0313(9) Uani C
C125 0.5222(2) 0.7073(2) 0.09733(9) 1.00 0.0300(8) Uani C
C126 0.4620(2) 0.6011(2) 0.09238(8) 1.00 0.0236(8) Uani C
C131 0.4588(2) 0.2856(2) 0.15701(7) 1.00 0.0186(7) Uani C
C132 0.5566(2) 0.3095(2) 0.18971(8) 1.00 0.0248(8) Uani C
C133 0.6236(2) 0.2156(2) 0.21093(8) 1.00 0.0294(9) Uani C
C134 0.5929(2) 0.0975(2) 0.20006(8) 1.00 0.0300(9) Uani C
C135 0.4961(2) 0.0729(2) 0.16772(9) 1.00 0.0320(9) Uani C
C136 0.4291(2) 0.1669(2) 0.14592(9) 1.00 0.0267(8) Uani C
C211 0.2024(2) 0.3904(2) -0.07470(7) 1.00 0.0186(7) Uani C
C212 0.2817(2) 0.4802(2) -0.06663(8) 1.00 0.0224(7) Uani C
C213 0.2902(2) 0.5621(2) -0.10351(8) 1.00 0.0267(8) Uani C
C214 0.2189(2) 0.5548(2) -0.14834(8) 1.00 0.0299(8) Uani C
C215 0.1394(2) 0.4664(2) -0.15691(8) 1.00 0.0319(9) Uani C
C216 0.1300(2) 0.3854(2) -0.12025(8) 1.00 0.0267(8) Uani C
C221 0.2473(2) 0.1393(2) -0.04444(8) 1.00 0.0222(8) Uani C
C222 0.2213(2) 0.0985(2) -0.09267(9) 1.00 0.0338(9) Uani C
C223 0.2623(2) -0.0114(2) -0.1054(1) 1.00 0.0456(9) Uani C
C224 0.3307(2) -0.0788(2) -0.0705(1) 1.00 0.0466(9) Uani C
C225 0.3566(2) -0.0388(2) -0.0223(1) 1.00 0.0415(9) Uani C
C226 0.3145(2) 0.0699(2) -0.00918(9) 1.00 0.0300(9) Uani C
C231 0.0470(2) 0.2590(2) -0.03359(7) 1.00 0.0180(7) Uani C
C232 0.0007(2) 0.1444(2) -0.03385(8) 1.00 0.0243(8) Uani C
C233 -0.1107(2) 0.1321(2) -0.03603(9) 1.00 0.0309(9) Uani C
C234 -0.1767(2) 0.2330(2) -0.03717(9) 1.00 0.0317(9) Uani C
C235 -0.1313(2) 0.3475(2) -0.03735(9) 1.00 0.0271(8) Uani C
C236 -0.0202(2) 0.3601(2) -0.03571(8) 1.00 0.0225(8) Uani C
H1 0.2197 0.5914 0.1449 1.00 0.0268 Uiso H
H2 0.1064 0.6261 0.2011 1.00 0.0329 Uiso H
H3 0.0875 0.4800 0.2594 1.00 0.0344 Uiso H
H4 0.1823 0.2950 0.2617 1.00 0.0349 Uiso H
H5 0.3007 0.2609 0.2068 1.00 0.0276 Uiso H
H6 0.4597 0.5577 0.2089 1.00 0.0276 Uiso H
H7 0.5620 0.7373 0.2166 1.00 0.0331 Uiso H
H8 0.6036 0.8298 0.1466 1.00 0.0344 Uiso H
H9 0.5376 0.7471 0.0685 1.00 0.0330 Uiso H
H10 0.4356 0.5667 0.0601 1.00 0.0259 Uiso H
H11 0.5781 0.3924 0.1978 1.00 0.0272 Uiso H
H12 0.6921 0.2331 0.2334 1.00 0.0323 Uiso H
H13 0.6394 0.0320 0.2152 1.00 0.0330 Uiso H
H14 0.4745 -0.0101 0.1601 1.00 0.0353 Uiso H
H15 0.3614 0.1491 0.1229 1.00 0.0294 Uiso H
H16 0.3315 0.4859 -0.0350 1.00 0.0246 Uiso H
H17 0.3462 0.6242 -0.0977 1.00 0.0293 Uiso H
H18 0.2246 0.6121 -0.1740 1.00 0.0329 Uiso H
H19 0.0902 0.4611 -0.1887 1.00 0.0352 Uiso H
H20 0.0729 0.3247 -0.1262 1.00 0.0294 Uiso H
H21 0.1744 0.1467 -0.1175 1.00 0.0372 Uiso H
H22 0.2425 -0.0403 -0.1389 1.00 0.0502 Uiso H
H23 0.3607 -0.1541 -0.0795 1.00 0.0513 Uiso H
H24 0.4044 -0.0867 0.0023 1.00 0.0457 Uiso H
H25 0.3322 0.0970 0.0246 1.00 0.0331 Uiso H
H26 0.0465 0.0733 -0.0325 1.00 0.0268 Uiso H
H27 -0.1426 0.0522 -0.0368 1.00 0.0339 Uiso H
H28 -0.2543 0.2237 -0.0378 1.00 0.0348 Uiso H
H29 -0.1774 0.4184 -0.0386 1.00 0.0298 Uiso H
H30 0.0111 0.4401 -0.0361 1.00 0.0248 Uiso H
H31 -0.1739 0.5229 0.3526 1.00 0.0379 Uiso H
H32 -0.0434 0.3457 0.0941 1.00 0.0444 Uiso H
H33 -0.0580 0.2047 0.0845 1.00 0.0444 Uiso H
H34 -0.0018 0.2523 0.1373 1.00 0.0444 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
PT 0.01369(3) 0.01593(3) '0.01438(3) ' -0.00003(3) 0.00115(3) 0.00031(3) PT
CL1 0.0160(2) 0.0290(2) 0.0220(2) -0.0004(2) 0.0034(2) -0.0028(2) CL
CL2 0.0528(4) 0.0382(3) 0.0536(4) -0.0031(3) 0.0109(3) 0.0054(3) CL
CL3 0.0876(5) 0.0355(3) 0.0362(3) 0.0061(4) 0.0083(3) 0.0046(3) CL
CL4 0.0450(4) 0.0877(6) 0.0836(6) 0.0192(4) 0.0202(4) 0.0132(5) CL
P1 0.0165(2) 0.0164(2) 0.0148(2) -0.0007(2) 0.0019(2) 0.0006(2) P
P2 0.0149(2) 0.0173(2) 0.0167(2) -0.0008(2) 0.0017(2) -0.0008(2) P
O1 0.0172(6) 0.0205(7) 0.0218(7) 0.0010(6) 0.0046(5) 0.0004(6) O
O2 0.0297(8) 0.0262(8) 0.0434(9) 0.0016(7) 0.0090(7) 0.0118(7) O
C1 0.022(1) 0.030(1) 0.0173(9) -0.0041(9) 0.0019(8) -0.0017(9) C
C2 0.029(1) 0.052(1) 0.044(1) -0.004(1) 0.0190(9) 0.005(1) C
C3 0.039(1) 0.033(1) 0.031(1) 0.002(1) 0.006(1) -0.004(1) C
C111 0.0167(9) 0.0212(9) 0.0164(9) -0.0023(8) 0.0014(7) -0.0003(8) C
C112 0.021(1) 0.025(1) 0.026(1) 0.0001(9) 0.0032(8) 0.0003(9) C
C113 0.019(1) 0.033(1) 0.037(1) 0.0003(9) 0.0052(9) -0.005(1) C
C114 0.024(1) 0.044(1) 0.028(1) -0.002(1) 0.0092(8) -0.005(1) C
C115 0.033(1) 0.038(1) 0.027(1) -0.004(1) 0.0114(9) 0.003(1) C
C116 0.027(1) 0.026(1) 0.024(1) -0.0009(9) 0.0060(8) 0.0021(9) C
C121 0.0161(9) 0.0187(9) 0.0206(9) -0.0004(8) 0.0034(7) -0.0002(8) C
C122 0.024(1) 0.028(1) 0.023(1) -0.0030(9) 0.0042(8) -0.0034(9) C
C123 0.029(1) 0.028(1) 0.033(1) -0.007(1) 0.005(1) -0.010(1) C
C124 0.028(1) 0.020(1) 0.049(1) -0.0035(9) 0.0152(9) -0.008(1) C
C125 0.034(1) 0.021(1) 0.040(1) -0.0023(9) 0.0191(9) 0.001(1) C
C126 0.027(1) 0.0201(9) 0.025(1) 0.0008(9) 0.0085(8) -0.0003(9) C
C131 0.0180(9) 0.0216(9) 0.0169(9) 0.0026(8) 0.0053(7) 0.0034(8) C
C132 0.024(1) 0.028(1) 0.020(1) 0.0007(9) 0.0003(9) 0.0022(9) C
C133 0.023(1) 0.038(1) 0.025(1) 0.005(1) -0.0005(9) 0.006(1) C
C134 0.029(1) 0.036(1) 0.026(1) 0.012(1) 0.0070(9) 0.010(1) C
C135 0.033(1) 0.022(1) 0.041(1) 0.0061(9) 0.008(1) 0.003(1) C
C136 0.022(1) 0.024(1) 0.032(1) 0.0032(9) 0.0021(9) 0.0003(9) C
C211 0.0177(9) 0.0218(9) 0.0165(9) 0.0010(8) 0.0037(7) -0.0002(8) C
C212 0.020(1) 0.0223(9) 0.023(1) -0.0014(8) 0.0011(8) -0.0008(9) C
C213 0.023(1) 0.025(1) 0.031(1) -0.0021(9) 0.0039(9) 0.0042(9) C
C214 0.025(1) 0.037(1) 0.029(1) 0.001(1) 0.0083(9) 0.012(1) C
C215 0.022(1) 0.051(1) 0.022(1) -0.005(1) 0.0000(9) 0.009(1) C
C216 0.020(1) 0.037(1) 0.022(1) -0.0076(9) 0.0007(8) 0.0027(9) C
C221 0.0164(9) 0.020(1) 0.031(1) -0.0024(8) 0.0070(8) -0.0029(8) C
C222 0.034(1) 0.035(1) 0.034(1) 0.002(1) 0.010(1) -0.010(1) C
C223 0.044(1) 0.043(1) 0.054(1) -0.001(1) 0.021(1) -0.022(1) C
C224 0.039(1) 0.025(1) 0.082(2) 0.000(1) 0.028(1) -0.011(1) C
C225 0.029(1) 0.023(1) 0.073(2) 0.002(1) 0.011(1) 0.006(1) C
C226 0.025(1) 0.021(1) 0.043(1) -0.0012(9) 0.004(1) 0.001(1) C
C231 0.0162(9) 0.0229(9) 0.0143(8) -0.0012(8) 0.0017(7) 0.0005(8) C
C232 0.022(1) 0.021(1) 0.029(1) 0.0002(8) 0.0015(9) 0.0050(9) C
C233 0.023(1) 0.027(1) 0.042(1) -0.0049(9) 0.005(1) 0.008(1) C
C234 0.018(1) 0.039(1) 0.036(1) -0.001(1) 0.0031(9) 0.009(1) C
C235 0.021(1) 0.031(1) 0.029(1) 0.0059(9) 0.0042(9) 0.0039(9) C
C236 0.022(1) 0.023(1) 0.023(1) 0.0002(8) 0.0044(8) -0.0007(8) C

_refine_special_details          
;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^)
\s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^
P = 0.0300
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         9733
_refine_ls_number_parameters     433
_refine_ls_number_constraints    0
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_obs          0.026
_refine_ls_wR_factor_obs         0.047
_conventional_R1_(I>2\s(I))      0.018
_reflections_with_I>2\s(I)       8486
_refine_ls_shift/esd_max         0.024
_refine_ls_shift/esd_mean        0.005
_refine_ls_goodness_of_fit_all   0.968
_refine_ls_goodness_of_fit_obs   0.968
_refine_diff_density_max         0.636
_refine_diff_density_min         -.665
_refine_diff_density_esd         0.076

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PT CL1 2.314(1) 1_555 1_555 yes
PT P1 2.302(1) 1_555 1_555 yes
PT P2 2.310(1) 1_555 1_555 yes
PT O1 2.030(2) 1_555 1_555 yes
CL2 C3 1.752(3) 1_555 1_555 yes
CL3 C3 1.761(2) 1_555 1_555 yes
CL4 C3 1.753(3) 1_555 1_555 yes
P1 C111 1.823(2) 1_555 1_555 yes
P1 C121 1.819(2) 1_555 1_555 yes
P1 C131 1.817(2) 1_555 1_555 yes
P2 C211 1.821(2) 1_555 1_555 yes
P2 C221 1.822(2) 1_555 1_555 yes
P2 C231 1.817(2) 1_555 1_555 yes
O1 C1 1.296(3) 1_555 1_555 yes
O2 C1 1.228(3) 1_555 1_555 yes
C1 C2 1.508(4) 1_555 1_555 yes
C2 H32 0.971 1_555 1_555 yes
C2 H33 0.978 1_555 1_555 yes
C2 H34 0.972 1_555 1_555 yes
C3 H31 0.970 1_555 1_555 yes
C111 C112 1.390(3) 1_555 1_555 yes
C111 C116 1.395(3) 1_555 1_555 yes
C112 C113 1.384(3) 1_555 1_555 yes
C112 H1 0.970 1_555 1_555 yes
C113 C114 1.374(3) 1_555 1_555 yes
C113 H2 0.970 1_555 1_555 yes
C114 C115 1.390(3) 1_555 1_555 yes
C114 H3 0.970 1_555 1_555 yes
C115 C116 1.395(4) 1_555 1_555 yes
C115 H4 0.970 1_555 1_555 yes
C116 H5 0.970 1_555 1_555 yes
C121 C122 1.402(3) 1_555 1_555 yes
C121 C126 1.390(3) 1_555 1_555 yes
C122 C123 1.382(3) 1_555 1_555 yes
C122 H6 0.970 1_555 1_555 yes
C123 C124 1.386(4) 1_555 1_555 yes
C123 H7 0.970 1_555 1_555 yes
C124 C125 1.381(3) 1_555 1_555 yes
C124 H8 0.970 1_555 1_555 yes
C125 C126 1.388(3) 1_555 1_555 yes
C125 H9 0.970 1_555 1_555 yes
C126 H10 0.970 1_555 1_555 yes
C131 C132 1.390(3) 1_555 1_555 yes
C131 C136 1.385(3) 1_555 1_555 yes
C132 C133 1.389(3) 1_555 1_555 yes
C132 H11 0.970 1_555 1_555 yes
C133 C134 1.380(3) 1_555 1_555 yes
C133 H12 0.970 1_555 1_555 yes
C134 C135 1.378(3) 1_555 1_555 yes
C134 H13 0.970 1_555 1_555 yes
C135 C136 1.395(3) 1_555 1_555 yes
C135 H14 0.970 1_555 1_555 yes
C136 H15 0.970 1_555 1_555 yes
C211 C212 1.390(3) 1_555 1_555 yes
C211 C216 1.399(3) 1_555 1_555 yes
C212 C213 1.391(3) 1_555 1_555 yes
C212 H16 0.970 1_555 1_555 yes
C213 C214 1.379(3) 1_555 1_555 yes
C213 H17 0.970 1_555 1_555 yes
C214 C215 1.379(3) 1_555 1_555 yes
C214 H18 0.970 1_555 1_555 yes
C215 C216 1.383(3) 1_555 1_555 yes
C215 H19 0.970 1_555 1_555 yes
C216 H20 0.970 1_555 1_555 yes
C221 C222 1.391(3) 1_555 1_555 yes
C221 C226 1.386(3) 1_555 1_555 yes
C222 C223 1.395(4) 1_555 1_555 yes
C222 H21 0.970 1_555 1_555 yes
C223 C224 1.376(4) 1_555 1_555 yes
C223 H22 0.970 1_555 1_555 yes
C224 C225 1.386(4) 1_555 1_555 yes
C224 H23 0.970 1_555 1_555 yes
C225 C226 1.394(3) 1_555 1_555 yes
C225 H24 0.970 1_555 1_555 yes
C226 H25 0.970 1_555 1_555 yes
C231 C232 1.395(3) 1_555 1_555 yes
C231 C236 1.394(3) 1_555 1_555 yes
C232 C233 1.386(3) 1_555 1_555 yes
C232 H26 0.970 1_555 1_555 yes
C233 C234 1.385(3) 1_555 1_555 yes
C233 H27 0.970 1_555 1_555 yes
C234 C235 1.390(3) 1_555 1_555 yes
C234 H28 0.970 1_555 1_555 yes
C235 C236 1.385(3) 1_555 1_555 yes
C235 H29 0.970 1_555 1_555 yes
C236 H30 0.970 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CL1 PT P1 88.8(1) 1_555 1_555 1_555 yes
CL1 PT P2 91.5(1) 1_555 1_555 1_555 yes
CL1 PT O1 178.5(1) 1_555 1_555 1_555 yes
P1 PT P2 179.2(1) 1_555 1_555 1_555 yes
P1 PT O1 90.1(1) 1_555 1_555 1_555 yes
P2 PT O1 89.6(1) 1_555 1_555 1_555 yes
PT P1 C111 114.9(1) 1_555 1_555 1_555 yes
PT P1 C121 116.6(1) 1_555 1_555 1_555 yes
PT P1 C131 109.8(1) 1_555 1_555 1_555 yes
C111 P1 C121 102.6(1) 1_555 1_555 1_555 yes
C111 P1 C131 104.3(1) 1_555 1_555 1_555 yes
C121 P1 C131 107.6(1) 1_555 1_555 1_555 yes
PT P2 C211 113.8(1) 1_555 1_555 1_555 yes
PT P2 C221 112.6(1) 1_555 1_555 1_555 yes
PT P2 C231 113.8(1) 1_555 1_555 1_555 yes
C211 P2 C221 107.0(1) 1_555 1_555 1_555 yes
C211 P2 C231 103.0(1) 1_555 1_555 1_555 yes
C221 P2 C231 105.8(1) 1_555 1_555 1_555 yes
PT O1 C1 115.3(1) 1_555 1_555 1_555 yes
O1 C1 O2 124.5(2) 1_555 1_555 1_555 yes
O1 C1 C2 113.3(2) 1_555 1_555 1_555 yes
O2 C1 C2 122.2(2) 1_555 1_555 1_555 yes
C1 C2 H32 112.6 1_555 1_555 1_555 yes
C1 C2 H33 108.1 1_555 1_555 1_555 yes
C1 C2 H34 108.3 1_555 1_555 1_555 yes
H32 C2 H33 109.3 1_555 1_555 1_555 yes
H32 C2 H34 109.8 1_555 1_555 1_555 yes
H33 C2 H34 108.6 1_555 1_555 1_555 yes
CL2 C3 CL3 108.9(1) 1_555 1_555 1_555 yes
CL2 C3 CL4 109.9(1) 1_555 1_555 1_555 yes
CL2 C3 H31 109.6 1_555 1_555 1_555 yes
CL3 C3 CL4 109.8(2) 1_555 1_555 1_555 yes
CL3 C3 H31 109.8 1_555 1_555 1_555 yes
CL4 C3 H31 108.8 1_555 1_555 1_555 yes
P1 C111 C112 119.2(2) 1_555 1_555 1_555 yes
P1 C111 C116 121.7(2) 1_555 1_555 1_555 yes
C112 C111 C116 119.1(2) 1_555 1_555 1_555 yes
C111 C112 C113 120.2(2) 1_555 1_555 1_555 yes
C111 C112 H1 119.9 1_555 1_555 1_555 yes
C113 C112 H1 119.9 1_555 1_555 1_555 yes
C112 C113 C114 120.9(2) 1_555 1_555 1_555 yes
C112 C113 H2 119.6 1_555 1_555 1_555 yes
C114 C113 H2 119.6 1_555 1_555 1_555 yes
C113 C114 C115 119.8(2) 1_555 1_555 1_555 yes
C113 C114 H3 120.1 1_555 1_555 1_555 yes
C115 C114 H3 120.1 1_555 1_555 1_555 yes
C114 C115 C116 119.8(2) 1_555 1_555 1_555 yes
C114 C115 H4 120.1 1_555 1_555 1_555 yes
C116 C115 H4 120.1 1_555 1_555 1_555 yes
C111 C116 C115 120.3(2) 1_555 1_555 1_555 yes
C111 C116 H5 119.9 1_555 1_555 1_555 yes
C115 C116 H5 119.9 1_555 1_555 1_555 yes
P1 C121 C122 119.4(2) 1_555 1_555 1_555 yes
P1 C121 C126 121.3(1) 1_555 1_555 1_555 yes
C122 C121 C126 119.3(2) 1_555 1_555 1_555 yes
C121 C122 C123 120.2(2) 1_555 1_555 1_555 yes
C121 C122 H6 119.9 1_555 1_555 1_555 yes
C123 C122 H6 119.9 1_555 1_555 1_555 yes
C122 C123 C124 120.0(2) 1_555 1_555 1_555 yes
C122 C123 H7 120.0 1_555 1_555 1_555 yes
C124 C123 H7 120.0 1_555 1_555 1_555 yes
C123 C124 C125 120.2(2) 1_555 1_555 1_555 yes
C123 C124 H8 119.9 1_555 1_555 1_555 yes
C125 C124 H8 119.9 1_555 1_555 1_555 yes
C124 C125 C126 120.2(2) 1_555 1_555 1_555 yes
C124 C125 H9 119.9 1_555 1_555 1_555 yes
C126 C125 H9 119.9 1_555 1_555 1_555 yes
C121 C126 C125 120.1(2) 1_555 1_555 1_555 yes
C121 C126 H10 119.9 1_555 1_555 1_555 yes
C125 C126 H10 119.9 1_555 1_555 1_555 yes
P1 C131 C132 123.6(2) 1_555 1_555 1_555 yes
P1 C131 C136 117.3(1) 1_555 1_555 1_555 yes
C132 C131 C136 119.1(2) 1_555 1_555 1_555 yes
C131 C132 C133 120.5(2) 1_555 1_555 1_555 yes
C131 C132 H11 119.8 1_555 1_555 1_555 yes
C133 C132 H11 119.8 1_555 1_555 1_555 yes
C132 C133 C134 120.1(2) 1_555 1_555 1_555 yes
C132 C133 H12 120.0 1_555 1_555 1_555 yes
C134 C133 H12 120.0 1_555 1_555 1_555 yes
C133 C134 C135 119.9(2) 1_555 1_555 1_555 yes
C133 C134 H13 120.1 1_555 1_555 1_555 yes
C135 C134 H13 120.1 1_555 1_555 1_555 yes
C134 C135 C136 120.2(2) 1_555 1_555 1_555 yes
C134 C135 H14 119.9 1_555 1_555 1_555 yes
C136 C135 H14 119.9 1_555 1_555 1_555 yes
C131 C136 C135 120.2(2) 1_555 1_555 1_555 yes
C131 C136 H15 119.9 1_555 1_555 1_555 yes
C135 C136 H15 119.9 1_555 1_555 1_555 yes
P2 C211 C212 120.3(1) 1_555 1_555 1_555 yes
P2 C211 C216 121.0(2) 1_555 1_555 1_555 yes
C212 C211 C216 118.7(2) 1_555 1_555 1_555 yes
C211 C212 C213 120.5(2) 1_555 1_555 1_555 yes
C211 C212 H16 119.7 1_555 1_555 1_555 yes
C213 C212 H16 119.7 1_555 1_555 1_555 yes
C212 C213 C214 119.8(2) 1_555 1_555 1_555 yes
C212 C213 H17 120.1 1_555 1_555 1_555 yes
C214 C213 H17 120.1 1_555 1_555 1_555 yes
C213 C214 C215 120.4(2) 1_555 1_555 1_555 yes
C213 C214 H18 119.8 1_555 1_555 1_555 yes
C215 C214 H18 119.8 1_555 1_555 1_555 yes
C214 C215 C216 120.0(2) 1_555 1_555 1_555 yes
C214 C215 H19 120.0 1_555 1_555 1_555 yes
C216 C215 H19 120.0 1_555 1_555 1_555 yes
C211 C216 C215 120.5(2) 1_555 1_555 1_555 yes
C211 C216 H20 119.8 1_555 1_555 1_555 yes
C215 C216 H20 119.8 1_555 1_555 1_555 yes
P2 C221 C222 121.1(2) 1_555 1_555 1_555 yes
P2 C221 C226 119.4(2) 1_555 1_555 1_555 yes
C222 C221 C226 119.4(2) 1_555 1_555 1_555 yes
C221 C222 C223 120.3(2) 1_555 1_555 1_555 yes
C221 C222 H21 119.9 1_555 1_555 1_555 yes
C223 C222 H21 119.9 1_555 1_555 1_555 yes
C222 C223 C224 120.1(2) 1_555 1_555 1_555 yes
C222 C223 H22 120.0 1_555 1_555 1_555 yes
C224 C223 H22 120.0 1_555 1_555 1_555 yes
C223 C224 C225 119.9(2) 1_555 1_555 1_555 yes
C223 C224 H23 120.1 1_555 1_555 1_555 yes
C225 C224 H23 120.1 1_555 1_555 1_555 yes
C224 C225 C226 120.3(2) 1_555 1_555 1_555 yes
C224 C225 H24 119.8 1_555 1_555 1_555 yes
C226 C225 H24 119.8 1_555 1_555 1_555 yes
C221 C226 C225 120.0(2) 1_555 1_555 1_555 yes
C221 C226 H25 120.0 1_555 1_555 1_555 yes
C225 C226 H25 120.0 1_555 1_555 1_555 yes
P2 C231 C232 122.2(2) 1_555 1_555 1_555 yes
P2 C231 C236 118.6(2) 1_555 1_555 1_555 yes
C232 C231 C236 119.1(2) 1_555 1_555 1_555 yes
C231 C232 C233 120.0(2) 1_555 1_555 1_555 yes
C231 C232 H26 120.0 1_555 1_555 1_555 yes
C233 C232 H26 120.0 1_555 1_555 1_555 yes
C232 C233 C234 120.5(2) 1_555 1_555 1_555 yes
C232 C233 H27 119.7 1_555 1_555 1_555 yes
C234 C233 H27 119.7 1_555 1_555 1_555 yes
C233 C234 C235 119.7(2) 1_555 1_555 1_555 yes
C233 C234 H28 120.1 1_555 1_555 1_555 yes
C235 C234 H28 120.1 1_555 1_555 1_555 yes
C234 C235 C236 119.9(2) 1_555 1_555 1_555 yes
C234 C235 H29 120.1 1_555 1_555 1_555 yes
C236 C235 H29 120.1 1_555 1_555 1_555 yes
C231 C236 C235 120.6(2) 1_555 1_555 1_555 yes
C231 C236 H30 119.7 1_555 1_555 1_555 yes
C235 C236 H30 119.7 1_555 1_555 1_555 yes

_publ_section_references         
;
Sheldrick, G.M. (1985). SHELXS86. Program for the solution of
crystal structures. Univ. of Gottingen, Federal Republic of Germany.
;
_chemical_name_common            (trans-Pt(PPh3)2Cl(CH3COO))

data_compound_t-12.2CHCl3
_database_code_depnum_ccdc_archive 'CCDC 695962'

_audit_creation_date             08-07-18
_audit_creation_method           'from The Personal SDP version 2.1.1'
_chemical_formula_sum            'C38 H32 Cl6 N2 O4 P2 Pt'
_chemical_formula_weight         1050.45

_computing_data_collection       'SMART (Bruker)'
_computing_cell_refinement       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP
;
_computing_structure_refinement  
; Full-matrix least-squares (The Personal SDP, 1991)
;

_cell_length_a                   7.9386(7)
_cell_length_b                   11.1578(10)
_cell_length_c                   12.0247(10)
_cell_angle_alpha                91.880(1)
_cell_angle_beta                 102.303(1)
_cell_angle_gamma                104.799(1)
_cell_volume                     1001.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    5338
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    4.061
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
; SADABS
;
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'SMART CCD area detector'
_diffrn_measurement_device       'SMART (Bruker)'
_diffrn_measurement_method       omega
_diffrn_standards_number         241
_diffrn_standards_decay_%        0.00

_diffrn_reflns_number_total      17082
_diffrn_reflns_number_independent 4658
_R_int                           0.0437

_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         29.00
_total_number_of_frames          2160
_time_per_frame_seconds          30
_frame_width_degrees             0.50
_detector_sample_distance_cm     6.00
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 0.45
_diffrn_measured_fraction_theta_full 0.99

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
PT 0 1 -2.3520 8.3880 'International Tables Vol IV Table 2.2A'
CL 0 6 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
P 0 2 0.0900 0.0950 'International Tables Vol IV Table 2.2A'
O 0 4 0.0080 0.0060 'International Tables Vol IV Table 2.2A'
N 0 2 0.0040 0.0030 'International Tables Vol IV Table 2.2A'
C 0 38 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 32 0.0000 0.0000 'International Tables Vol IV Table 2.2A'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
PT 0.0000 0.0000 0.0000 0.50 0.01436(6) Uani PT
CL1 -0.1803(1) 0.21989(9) 0.53323(8) 1.00 0.0401(4) Uani CL
CL2 0.1030(2) 0.4316(2) 0.6418(1) 1.00 0.1220(7) Uani CL
CL3 -0.2479(2) 0.4028(1) 0.6782(1) 1.00 0.0738(5) Uani CL
P 0.0573(1) -0.12964(7) -0.13578(7) 1.00 0.0170(3) Uani P
O1 -0.1069(3) -0.2238(2) 0.1048(2) 1.00 0.0317(9) Uani O
O2 0.1528(3) -0.1094(2) 0.1896(2) 1.00 0.0304(9) Uani O
N 0.0160(3) -0.1281(2) 0.1117(2) 1.00 0.023(1) Uani N
C1 -0.0912(5) 0.3265(3) 0.6543(3) 1.00 0.031(1) Uani C
C111 0.1852(4) -0.0532(3) -0.2349(3) 1.00 0.020(1) Uani C
C112 0.3540(4) -0.0672(3) -0.2364(3) 1.00 0.025(1) Uani C
C113 0.4488(4) -0.0078(3) -0.3129(3) 1.00 0.031(1) Uani C
C114 0.3757(4) 0.0663(3) -0.3882(3) 1.00 0.031(1) Uani C
C115 0.2085(5) 0.0799(3) -0.3883(3) 1.00 0.030(1) Uani C
C116 0.1116(4) 0.0204(3) -0.3130(3) 1.00 0.024(1) Uani C
C121 -0.1514(4) -0.2237(3) -0.2250(3) 1.00 0.018(1) Uani C
C122 -0.2999(4) -0.2622(3) -0.1776(3) 1.00 0.025(1) Uani C
C123 -0.4613(4) -0.3320(3) -0.2448(3) 1.00 0.029(1) Uani C
C124 -0.4784(4) -0.3606(3) -0.3600(3) 1.00 0.029(1) Uani C
C125 -0.3322(5) -0.3238(3) -0.4079(3) 1.00 0.030(1) Uani C
C126 -0.1687(4) -0.2567(3) -0.3410(3) 1.00 0.024(1) Uani C
C131 0.1801(4) -0.2344(3) -0.0682(2) 1.00 0.019(1) Uani C
C132 0.1206(4) -0.3630(3) -0.0951(3) 1.00 0.025(1) Uani C
C133 0.2203(5) -0.4386(3) -0.0395(3) 1.00 0.033(1) Uani C
C134 0.3771(4) -0.3867(3) 0.0408(3) 1.00 0.036(1) Uani C
C135 0.4376(4) -0.2584(3) 0.0683(3) 1.00 0.031(1) Uani C
C136 0.3382(4) -0.1830(3) 0.0142(3) 1.00 0.025(1) Uani C
H1 0.4060 -0.1190 -0.1836 1.00 0.0275 Uiso H
H2 0.5662 -0.0183 -0.3134 1.00 0.0344 Uiso H
H3 0.4424 0.1086 -0.4409 1.00 0.0341 Uiso H
H4 0.1576 0.1317 -0.4416 1.00 0.0326 Uiso H
H5 -0.0070 0.0298 -0.3146 1.00 0.0262 Uiso H
H6 -0.2899 -0.2400 -0.0974 1.00 0.0280 Uiso H
H7 -0.5632 -0.3611 -0.2109 1.00 0.0316 Uiso H
H8 -0.5934 -0.4066 -0.4074 1.00 0.0317 Uiso H
H9 -0.3442 -0.3450 -0.4886 1.00 0.0328 Uiso H
H10 -0.0656 -0.2324 -0.3745 1.00 0.0269 Uiso H
H11 0.0107 -0.3995 -0.1520 1.00 0.0277 Uiso H
H12 0.1793 -0.5282 -0.0574 1.00 0.0366 Uiso H
H13 0.4460 -0.4401 0.0787 1.00 0.0397 Uiso H
H14 0.5483 -0.2224 0.1246 1.00 0.0339 Uiso H
H15 0.3786 -0.0937 0.0336 1.00 0.0274 Uiso H
H16 -0.0619 0.2809 0.7197 1.00 0.0347 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
PT 0.01516(7) 0.01445(7) 0.01419(7) 0.00469(6) 0.00403(6) 0.00157(6) PT
CL1 0.0347(4) 0.0418(5) 0.0407(5) 0.0074(4) 0.0074(4) -0.0130(4) CL
CL2 0.0939(8) 0.115(1) 0.1178(9) -0.0712(8) 0.0719(6) -0.0638(8) CL
CL3 0.0666(6) 0.0787(6) 0.0744(7) 0.0389(4) -0.0042(5) -0.0407(5) CL
P 0.0169(3) 0.0170(4) 0.0170(4) 0.0042(3) 0.0041(3) 0.0007(3) P
O1 0.039(1) 0.022(1) 0.031(1) 0.001(1) 0.007(1) 0.005(1) O
O2 0.027(1) 0.039(1) 0.025(1) 0.0115(9) 0.001(1) 0.007(1) O
N 0.029(1) 0.023(1) 0.020(1) 0.010(1) 0.008(1) 0.000(1) N
C1 0.034(2) 0.029(2) 0.028(2) 0.004(1) 0.005(1) 0.000(2) C
C111 0.020(1) 0.019(1) 0.019(1) 0.001(1) 0.006(1) -0.002(1) C
C112 0.019(1) 0.031(2) 0.022(2) 0.004(1) 0.003(1) -0.004(1) C
C113 0.020(1) 0.042(2) 0.028(2) 0.000(1) 0.009(1) -0.005(2) C
C114 0.032(2) 0.031(2) 0.025(2) -0.006(2) 0.013(1) -0.003(2) C
C115 0.039(2) 0.026(2) 0.025(2) 0.006(1) 0.012(1) 0.004(1) C
C116 0.026(1) 0.024(2) 0.023(2) 0.007(1) 0.009(1) 0.003(1) C
C121 0.019(1) 0.015(1) 0.019(1) 0.004(1) 0.003(1) 0.002(1) C
C122 0.024(1) 0.030(2) 0.022(2) 0.006(1) 0.006(1) 0.001(1) C
C123 0.021(1) 0.032(2) 0.034(2) 0.006(1) 0.010(1) 0.004(2) C
C124 0.025(2) 0.025(2) 0.032(2) 0.004(1) -0.001(1) 0.001(2) C
C125 0.032(2) 0.030(2) 0.021(2) 0.000(1) 0.003(1) 0.001(1) C
C126 0.025(2) 0.026(2) 0.020(2) 0.001(1) 0.006(1) 0.001(1) C
C131 0.021(1) 0.021(1) 0.018(1) 0.009(1) 0.008(1) 0.002(1) C
C132 0.030(2) 0.024(2) 0.025(2) 0.010(1) 0.010(1) 0.002(1) C
C133 0.046(2) 0.026(2) 0.036(2) 0.017(1) 0.018(1) 0.008(1) C
C134 0.042(2) 0.047(2) 0.032(2) 0.028(1) 0.013(1) 0.013(2) C
C135 0.028(2) 0.045(2) 0.023(2) 0.018(1) 0.006(1) 0.003(2) C
C136 0.024(1) 0.030(2) 0.023(2) 0.009(1) 0.007(1) 0.003(1) C

_refine_special_details          
;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^)
\s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^
P = 0.0200
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         4658
_refine_ls_number_parameters     244
_refine_ls_number_constraints    3
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_obs          0.049
_refine_ls_wR_factor_obs         0.053
_conventional_R1_(I>2\s(I))      0.030
_reflections_with_I>2\s(I)       4409
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.002
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   0.974
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.496
_refine_diff_density_esd         0.217

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PT P 2.337(1) 1_555 1_555 yes
PT P 2.337(1) 1_555 2_555 yes
PT N 2.002(3) 1_555 1_555 yes
PT N 2.002(3) 1_555 2_555 yes
CL1 C1 1.747(3) 1_555 1_555 yes
CL2 C1 1.720(4) 1_555 1_555 yes
CL3 C1 1.741(4) 1_555 1_555 yes
P C111 1.821(3) 1_555 1_555 yes
P C121 1.811(3) 1_555 1_555 yes
P C131 1.812(3) 1_555 1_555 yes
O1 N 1.236(3) 1_555 1_555 yes
O2 N 1.240(3) 1_555 1_555 yes
C1 H16 0.970 1_555 1_555 yes
C111 C112 1.393(5) 1_555 1_555 yes
C111 C116 1.400(5) 1_555 1_555 yes
C112 C113 1.390(5) 1_555 1_555 yes
C112 H1 0.970 1_555 1_555 yes
C113 C114 1.382(5) 1_555 1_555 yes
C113 H2 0.970 1_555 1_555 yes
C114 C115 1.374(5) 1_555 1_555 yes
C114 H3 0.970 1_555 1_555 yes
C115 C116 1.388(5) 1_555 1_555 yes
C115 H4 0.970 1_555 1_555 yes
C116 H5 0.970 1_555 1_555 yes
C121 C122 1.394(5) 1_555 1_555 yes
C121 C126 1.399(4) 1_555 1_555 yes
C122 C123 1.382(4) 1_555 1_555 yes
C122 H6 0.970 1_555 1_555 yes
C123 C124 1.381(5) 1_555 1_555 yes
C123 H7 0.970 1_555 1_555 yes
C124 C125 1.380(5) 1_555 1_555 yes
C124 H8 0.970 1_555 1_555 yes
C125 C126 1.383(4) 1_555 1_555 yes
C125 H9 0.970 1_555 1_555 yes
C126 H10 0.970 1_555 1_555 yes
C131 C132 1.395(4) 1_555 1_555 yes
C131 C136 1.397(4) 1_555 1_555 yes
C132 C133 1.391(5) 1_555 1_555 yes
C132 H11 0.970 1_555 1_555 yes
C133 C134 1.379(4) 1_555 1_555 yes
C133 H12 0.970 1_555 1_555 yes
C134 C135 1.392(5) 1_555 1_555 yes
C134 H13 0.970 1_555 1_555 yes
C135 C136 1.382(5) 1_555 1_555 yes
C135 H14 0.970 1_555 1_555 yes
C136 H15 0.970 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P PT P 180.0 1_555 1_555 2_555 yes
P PT N 89.4(1) 1_555 1_555 1_555 yes
P PT N 90.6(1) 1_555 1_555 2_555 yes
P PT N 90.6(1) 2_555 1_555 1_555 yes
P PT N 89.4(1) 2_555 1_555 2_555 yes
N PT N 180.0 1_555 1_555 2_555 yes
PT P C111 116.6(1) 1_555 1_555 1_555 yes
PT P C121 110.0(1) 1_555 1_555 1_555 yes
PT P C131 111.3(1) 1_555 1_555 1_555 yes
C111 P C121 105.2(1) 1_555 1_555 1_555 yes
C111 P C131 105.5(2) 1_555 1_555 1_555 yes
C121 P C131 107.7(1) 1_555 1_555 1_555 yes
PT N O1 121.5(2) 1_555 1_555 1_555 yes
PT N O2 118.6(2) 1_555 1_555 1_555 yes
O1 N O2 119.9(3) 1_555 1_555 1_555 yes
CL1 C1 CL2 111.1(2) 1_555 1_555 1_555 yes
CL1 C1 CL3 110.5(2) 1_555 1_555 1_555 yes
CL1 C1 H16 108.1 1_555 1_555 1_555 yes
CL2 C1 CL3 110.9(2) 1_555 1_555 1_555 yes
CL2 C1 H16 107.8 1_555 1_555 1_555 yes
CL3 C1 H16 108.3 1_555 1_555 1_555 yes
P C111 C112 121.8(2) 1_555 1_555 1_555 yes
P C111 C116 119.5(3) 1_555 1_555 1_555 yes
C112 C111 C116 118.7(3) 1_555 1_555 1_555 yes
C111 C112 C113 120.6(3) 1_555 1_555 1_555 yes
C111 C112 H1 119.7 1_555 1_555 1_555 yes
C113 C112 H1 119.7 1_555 1_555 1_555 yes
C112 C113 C114 120.0(3) 1_555 1_555 1_555 yes
C112 C113 H2 120.0 1_555 1_555 1_555 yes
C114 C113 H2 120.0 1_555 1_555 1_555 yes
C113 C114 C115 120.0(3) 1_555 1_555 1_555 yes
C113 C114 H3 120.0 1_555 1_555 1_555 yes
C115 C114 H3 120.0 1_555 1_555 1_555 yes
C114 C115 C116 120.8(3) 1_555 1_555 1_555 yes
C114 C115 H4 119.6 1_555 1_555 1_555 yes
C116 C115 H4 119.6 1_555 1_555 1_555 yes
C111 C116 C115 119.9(3) 1_555 1_555 1_555 yes
C111 C116 H5 120.0 1_555 1_555 1_555 yes
C115 C116 H5 120.0 1_555 1_555 1_555 yes
P C121 C122 119.2(2) 1_555 1_555 1_555 yes
P C121 C126 121.7(2) 1_555 1_555 1_555 yes
C122 C121 C126 119.1(2) 1_555 1_555 1_555 yes
C121 C122 C123 120.1(3) 1_555 1_555 1_555 yes
C121 C122 H6 120.0 1_555 1_555 1_555 yes
C123 C122 H6 120.0 1_555 1_555 1_555 yes
C122 C123 C124 120.4(3) 1_555 1_555 1_555 yes
C122 C123 H7 119.8 1_555 1_555 1_555 yes
C124 C123 H7 119.8 1_555 1_555 1_555 yes
C123 C124 C125 120.1(3) 1_555 1_555 1_555 yes
C123 C124 H8 119.9 1_555 1_555 1_555 yes
C125 C124 H8 119.9 1_555 1_555 1_555 yes
C124 C125 C126 120.1(3) 1_555 1_555 1_555 yes
C124 C125 H9 120.0 1_555 1_555 1_555 yes
C126 C125 H9 120.0 1_555 1_555 1_555 yes
C121 C126 C125 120.2(3) 1_555 1_555 1_555 yes
C121 C126 H10 119.9 1_555 1_555 1_555 yes
C125 C126 H10 119.9 1_555 1_555 1_555 yes
P C131 C132 122.2(2) 1_555 1_555 1_555 yes
P C131 C136 118.0(2) 1_555 1_555 1_555 yes
C132 C131 C136 119.8(3) 1_555 1_555 1_555 yes
C131 C132 C133 119.4(3) 1_555 1_555 1_555 yes
C131 C132 H11 120.3 1_555 1_555 1_555 yes
C133 C132 H11 120.3 1_555 1_555 1_555 yes
C132 C133 C134 120.2(3) 1_555 1_555 1_555 yes
C132 C133 H12 119.9 1_555 1_555 1_555 yes
C134 C133 H12 119.9 1_555 1_555 1_555 yes
C133 C134 C135 120.8(3) 1_555 1_555 1_555 yes
C133 C134 H13 119.6 1_555 1_555 1_555 yes
C135 C134 H13 119.6 1_555 1_555 1_555 yes
C134 C135 C136 119.2(3) 1_555 1_555 1_555 yes
C134 C135 H14 120.4 1_555 1_555 1_555 yes
C136 C135 H14 120.4 1_555 1_555 1_555 yes
C131 C136 C135 120.5(3) 1_555 1_555 1_555 yes
C131 C136 H15 119.7 1_555 1_555 1_555 yes
C135 C136 H15 119.7 1_555 1_555 1_555 yes

_publ_section_references         
;
Sheldrick, G.M. (1985). SHELXS86. Program for the solution of
crystal structures. Univ. of Gottingen, Federal Republic of Germany.
;

_chemical_name_common            (trans-Pt(PPh3)2(NO2)2)