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dimeropt.cif
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#######################################################################
#
# 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_Ptdimero
_audit_block_doi 10.5517/cc9sw42
_database_code_depnum_ccdc_archive 'CCDC 292024'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.chemphys.2006.07.011 2006
_audit_update_record
;
2005-12-05 deposited with the CCDC. 2022-07-01 downloaded from the CCDC.
;
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
(4,4'diethynyldiphenyl)bis[chlorobis(tributylphosphine)platinum(II)
;
_chemical_formula_moiety 'C64 H116 Cl2 P4 Pt2'
_chemical_formula_sum 'C64 H116 Cl2 P4 Pt2'
_chemical_formula_weight 1470.53
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'
P P 0.1023 0.0942 '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'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 9.8440(10)
_cell_length_b 12.059(3)
_cell_length_c 15.511(2)
_cell_angle_alpha 87.27(2)
_cell_angle_beta 80.756(8)
_cell_angle_gamma 69.770(16)
_cell_volume 1705.2(5)
_cell_formula_units_Z 1
_cell_measurement_temperature 123(2)
_cell_measurement_reflns_used 70
_cell_measurement_theta_min 3.374
_cell_measurement_theta_max 22.198
_exptl_crystal_description prism
_exptl_crystal_colour white
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.10
_exptl_crystal_density_meas no
_exptl_crystal_density_diffrn 1.432
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 750
_exptl_absorpt_coefficient_mu 4.305
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.4798
_exptl_absorpt_correction_T_max 0.6728
_exptl_special_details
;
SADABS(Bruker 2000)
;
_diffrn_ambient_temperature 123(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type 'Bruker-Nonius KappaCCD'
_diffrn_measurement_method 'CCD rotation images, thick slices'
_diffrn_source 'Enraf Nonius FR590'
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number 25943
_diffrn_reflns_av_R_equivalents 0.0406
_diffrn_reflns_av_sigmaI/netI 0.0395
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_theta_min 3.20
_diffrn_reflns_theta_max 27.50
_reflns_number_total 7760
_reflns_number_gt 6467
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_reduction 'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. All the butyl groups show
high thermal parameters as a consequence of thermal and positional disorder.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+17.3052P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_number_reflns 7760
_refine_ls_number_parameters 327
_refine_ls_number_restraints 21
_refine_ls_R_factor_all 0.0698
_refine_ls_R_factor_gt 0.0526
_refine_ls_wR_factor_ref 0.1434
_refine_ls_wR_factor_gt 0.1293
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_restrained_S_all 1.073
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.73099(3) 0.10414(3) 0.232094(18) 0.02643(10) Uani 1 1 d . . .
P2 P 0.6056(3) 0.2988(2) 0.27014(15) 0.0459(6) Uani 1 1 d . . .
Cl3 Cl 0.9340(2) 0.1478(2) 0.1585(2) 0.0670(9) Uani 1 1 d . . .
P4 P 0.8294(3) -0.0893(2) 0.17819(19) 0.0581(8) Uani 1 1 d . B .
C5 C 0.5643(8) 0.0684(7) 0.2961(5) 0.0301(15) Uani 1 1 d . . .
C6 C 0.0676(6) 0.0073(5) 0.4761(4) 0.0185(12) Uani 1 1 d . . .
C7 C 0.0771(8) 0.0431(8) 0.3890(5) 0.0345(17) Uani 1 1 d . . .
H7 H -0.0054 0.0584 0.3599 0.035 Uiso 1 1 calc R . .
C8 C 0.3275(7) 0.0344(6) 0.3833(5) 0.0261(14) Uani 1 1 d . . .
C9 C 0.2040(8) 0.0570(7) 0.3439(5) 0.0335(17) Uani 1 1 d . . .
H9 H 0.2062 0.0825 0.2849 0.034 Uiso 1 1 calc R . .
C10 C 0.4593(8) 0.0499(7) 0.3358(5) 0.0311(16) Uani 1 1 d . . .
C11 C 0.1933(9) -0.0159(8) 0.5147(5) 0.0365(19) Uani 1 1 d . . .
H11 H 0.1917 -0.0406 0.5738 0.036 Uiso 1 1 calc R . .
C12 C 0.3204(9) -0.0038(10) 0.4687(5) 0.047(2) Uani 1 1 d . . .
H12 H 0.4045 -0.0222 0.4967 0.047 Uiso 1 1 calc R . .
C1A C 0.7291(16) -0.0816(17) 0.0724(12) 0.124(8) Uani 1 1 d D . .
H1A1 H 0.6219 -0.0546 0.0918 0.124 Uiso 1 1 calc R . .
H1A2 H 0.7502 -0.0217 0.0318 0.124 Uiso 1 1 calc R . .
C2A C 0.775(2) -0.1986(17) 0.0226(14) 0.171(13) Uani 1 1 d D . .
H2A1 H 0.7670 -0.2620 0.0639 0.171 Uiso 1 1 calc R . .
H2A2 H 0.8787 -0.2202 -0.0055 0.171 Uiso 1 1 calc R . .
C3A C 0.678(3) -0.1877(18) -0.0472(16) 0.191(15) Uani 1 1 d D . .
H3A1 H 0.7235 -0.2481 -0.0940 0.191 Uiso 1 1 calc R . .
H3A2 H 0.5789 -0.1887 -0.0223 0.191 Uiso 1 1 calc R . .
C4A C 0.676(3) -0.067(3) -0.076(2) 0.37(4) Uani 1 1 d D . .
H4A1 H 0.6157 -0.0401 -0.1227 0.368 Uiso 1 1 calc R . .
H4A2 H 0.7767 -0.0702 -0.0986 0.368 Uiso 1 1 calc R . .
H4A3 H 0.6359 -0.0117 -0.0268 0.368 Uiso 1 1 calc R . .
C1B C 0.7806(12) -0.2001(9) 0.2375(6) 0.063(3) Uani 1 1 d D . .
H1B1 H 0.6727 -0.1781 0.2457 0.063 Uiso 1 1 calc R A 1
H1B2 H 0.8233 -0.2744 0.2030 0.063 Uiso 1 1 calc R A 1
C2B C 0.831(2) -0.2228(16) 0.3276(8) 0.036(4) Uiso 0.50 1 d PD B 1
H2B1 H 0.9390 -0.2592 0.3174 0.036 Uiso 0.50 1 calc PR B 1
H2B2 H 0.8072 -0.1448 0.3553 0.036 Uiso 0.50 1 calc PR B 1
C3B C 0.772(3) -0.299(2) 0.3946(11) 0.056(5) Uani 0.50 1 d PD B 1
H3B1 H 0.6646 -0.2607 0.4074 0.056 Uiso 0.50 1 calc PR B 1
H3B2 H 0.7921 -0.3760 0.3664 0.056 Uiso 0.50 1 calc PR B 1
C4B C 0.830(3) -0.324(2) 0.4814(13) 0.075(8) Uani 0.50 1 d PD B 1
H4B1 H 0.7812 -0.3722 0.5175 0.075 Uiso 0.50 1 calc PR B 1
H4B2 H 0.8094 -0.2489 0.5117 0.075 Uiso 0.50 1 calc PR B 1
H4B3 H 0.9358 -0.3661 0.4709 0.075 Uiso 0.50 1 calc PR B 1
C2B' C 0.784(3) -0.215(2) 0.3337(8) 0.059(7) Uiso 0.50 1 d PD B 2
H2B3 H 0.7338 -0.1378 0.3646 0.059 Uiso 0.50 1 calc PR B 2
H2B4 H 0.8860 -0.2468 0.3456 0.059 Uiso 0.50 1 calc PR B 2
C3B' C 0.704(2) -0.3004(18) 0.3624(12) 0.052(5) Uani 0.50 1 d PD B 2
H3B3 H 0.5976 -0.2628 0.3600 0.052 Uiso 0.50 1 calc PR B 2
H3B4 H 0.7429 -0.3716 0.3243 0.052 Uiso 0.50 1 calc PR B 2
C4B' C 0.729(2) -0.3330(17) 0.4555(12) 0.058(6) Uani 0.50 1 d PD B 2
H4B4 H 0.6794 -0.3885 0.4779 0.058 Uiso 0.50 1 calc PR B 2
H4B5 H 0.6907 -0.2615 0.4921 0.058 Uiso 0.50 1 calc PR B 2
H4B6 H 0.8347 -0.3701 0.4567 0.058 Uiso 0.50 1 calc PR B 2
C1C C 1.0155(11) -0.1581(11) 0.1325(9) 0.080(4) Uani 1 1 d D . .
H1C1 H 1.0304 -0.2393 0.1136 0.080 Uiso 1 1 calc R B .
H1C2 H 1.0382 -0.1140 0.0800 0.080 Uiso 1 1 calc R . .
C2C C 1.1209(14) -0.1643(11) 0.1948(11) 0.097(6) Uani 1 1 d D B .
H2C1 H 1.0989 -0.2081 0.2477 0.097 Uiso 1 1 calc R . .
H2C2 H 1.1087 -0.0834 0.2130 0.097 Uiso 1 1 calc R . .
C3C C 1.2798(15) -0.2265(18) 0.1515(18) 0.185(15) Uani 1 1 d D . .
H3C1 H 1.2912 -0.3087 0.1371 0.185 Uiso 1 1 calc R B .
H3C2 H 1.2966 -0.1863 0.0957 0.185 Uiso 1 1 calc R . .
C4C C 1.398(3) -0.231(2) 0.2042(16) 0.161(10) Uiso 1 1 d D B .
H4C1 H 1.4942 -0.2700 0.1699 0.161 Uiso 1 1 calc R . .
H4C2 H 1.3868 -0.2748 0.2581 0.161 Uiso 1 1 calc R . .
H4C3 H 1.3886 -0.1501 0.2189 0.161 Uiso 1 1 calc R . .
C1E C 0.3956(16) 0.3345(10) 0.2514(9) 0.086(5) Uani 1 1 d D . .
H1E1 H 0.3951 0.3138 0.1905 0.086 Uiso 1 1 calc R . .
H1E2 H 0.3522 0.2842 0.2906 0.086 Uiso 1 1 calc R . .
C2E C 0.3027(14) 0.4615(11) 0.2683(15) 0.122(8) Uani 1 1 d D . .
H2E1 H 0.3538 0.5136 0.2385 0.122 Uiso 1 1 calc R . .
H2E2 H 0.2824 0.4789 0.3318 0.122 Uiso 1 1 calc R . .
C3E C 0.1612(16) 0.482(2) 0.2334(19) 0.31(3) Uani 1 1 d D . .
H3E1 H 0.1014 0.5661 0.2452 0.307 Uiso 1 1 calc R . .
H3E2 H 0.1874 0.4731 0.1692 0.307 Uiso 1 1 calc R . .
C4E C 0.061(2) 0.4135(19) 0.2607(15) 0.133(7) Uiso 1 1 d D . .
H4E1 H -0.0242 0.4436 0.2302 0.133 Uiso 1 1 calc R . .
H4E2 H 0.0284 0.4222 0.3239 0.133 Uiso 1 1 calc R . .
H4E3 H 0.1131 0.3298 0.2459 0.133 Uiso 1 1 calc R . .
C1F C 0.5736(17) 0.3307(13) 0.3823(10) 0.104(6) Uani 1 1 d D . .
H1F1 H 0.4993 0.4105 0.3939 0.104 Uiso 1 1 calc R . .
H1F2 H 0.5349 0.2728 0.4151 0.104 Uiso 1 1 calc R . .
C2F C 0.7125(17) 0.3260(10) 0.4129(11) 0.149(11) Uani 1 1 d D . .
H2F1 H 0.7416 0.3901 0.3824 0.149 Uiso 1 1 calc R . .
H2F2 H 0.7881 0.2508 0.3902 0.149 Uiso 1 1 calc R . .
C3F C 0.727(2) 0.3345(11) 0.5082(9) 0.113(8) Uani 1 1 d D . .
H3F1 H 0.6463 0.4060 0.5331 0.113 Uiso 1 1 calc R . .
H3F2 H 0.7080 0.2658 0.5383 0.113 Uiso 1 1 calc R . .
C4F C 0.866(3) 0.339(3) 0.533(2) 0.229(16) Uiso 1 1 d D . .
H4F1 H 0.8565 0.3445 0.5967 0.229 Uiso 1 1 calc R . .
H4F2 H 0.8857 0.4091 0.5067 0.229 Uiso 1 1 calc R . .
H4F3 H 0.9480 0.2679 0.5117 0.229 Uiso 1 1 calc R . .
C1G C 0.6612(10) 0.4057(8) 0.2005(7) 0.058(3) Uani 1 1 d D . .
H1G1 H 0.6020 0.4862 0.2230 0.058 Uiso 1 1 calc R . .
H1G2 H 0.7651 0.3933 0.2035 0.058 Uiso 1 1 calc R . .
C2G C 0.6437(14) 0.3978(11) 0.1054(7) 0.079(4) Uani 1 1 d D . .
H2G1 H 0.7094 0.3185 0.0835 0.079 Uiso 1 1 calc R . .
H2G2 H 0.5422 0.4003 0.1051 0.079 Uiso 1 1 calc R . .
C3G C 0.672(2) 0.486(2) 0.0390(16) 0.150(10) Uani 1 1 d D . .
H3G1 H 0.6515 0.4701 -0.0188 0.150 Uiso 1 1 calc R . .
H3G2 H 0.6084 0.5677 0.0575 0.150 Uiso 1 1 calc R . .
C4G C 0.830(2) 0.4712(19) 0.035(2) 0.180(14) Uani 1 1 d D . .
H4G1 H 0.8552 0.5261 -0.0077 0.180 Uiso 1 1 calc R . .
H4G2 H 0.8903 0.3899 0.0175 0.180 Uiso 1 1 calc R . .
H4G3 H 0.8472 0.4879 0.0927 0.180 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.01390(13) 0.03623(17) 0.02719(15) 0.01342(10) -0.00119(9) -0.00867(10)
P2 0.0532(14) 0.0377(12) 0.0298(10) 0.0067(9) -0.0010(9) 0.0025(10)
Cl3 0.0240(10) 0.0552(14) 0.104(2) 0.0393(14) 0.0186(11) -0.0086(9)
P4 0.0482(15) 0.0424(13) 0.0582(16) 0.0054(11) 0.0204(12) 0.0031(11)
C5 0.028(4) 0.041(4) 0.026(3) 0.003(3) -0.005(3) -0.018(3)
C6 0.016(3) 0.018(3) 0.021(3) -0.001(2) 0.002(2) -0.007(2)
C7 0.020(3) 0.052(5) 0.033(4) 0.018(3) -0.006(3) -0.015(3)
C8 0.018(3) 0.034(4) 0.029(3) -0.002(3) 0.004(3) -0.015(3)
C9 0.027(4) 0.045(4) 0.028(4) 0.014(3) -0.001(3) -0.016(3)
C10 0.026(4) 0.050(5) 0.022(3) -0.002(3) 0.002(3) -0.022(3)
C11 0.032(4) 0.072(6) 0.018(3) 0.005(3) -0.004(3) -0.033(4)
C12 0.031(4) 0.103(8) 0.023(4) 0.005(4) -0.005(3) -0.044(5)
C1A 0.052(8) 0.19(2) 0.112(13) -0.098(14) -0.015(8) -0.009(10)
C2A 0.16(2) 0.19(2) 0.121(17) -0.078(17) -0.078(16) 0.034(17)
C3A 0.21(3) 0.126(17) 0.19(2) -0.111(18) -0.14(2) 0.053(17)
C4A 0.079(15) 0.51(7) 0.35(5) 0.33(5) 0.08(2) 0.01(3)
C1B 0.061(7) 0.051(6) 0.073(7) -0.025(5) 0.021(5) -0.026(5)
C3B 0.061(14) 0.058(13) 0.051(13) 0.001(10) 0.003(10) -0.029(11)
C4B 0.11(2) 0.085(18) 0.052(13) 0.019(12) -0.022(14) -0.066(18)
C3B' 0.047(12) 0.052(12) 0.055(13) 0.009(10) 0.006(9) -0.020(10)
C4B' 0.067(14) 0.033(9) 0.058(12) 0.027(9) 0.016(11) -0.012(9)
C1C 0.041(6) 0.055(7) 0.132(13) 0.009(7) 0.012(7) -0.014(5)
C2C 0.079(9) 0.060(8) 0.181(17) 0.040(9) -0.071(11) -0.044(7)
C3C 0.055(10) 0.097(13) 0.41(5) -0.08(2) -0.049(17) -0.015(9)
C1E 0.145(14) 0.087(9) 0.058(7) -0.014(7) 0.005(8) -0.087(10)
C2E 0.060(9) 0.070(9) 0.23(2) -0.031(12) 0.008(11) -0.022(7)
C3E 0.032(8) 0.29(4) 0.59(7) -0.32(5) -0.009(19) -0.025(14)
C1F 0.19(2) 0.068(9) 0.073(9) 0.001(7) -0.028(11) -0.066(11)
C2F 0.159(16) 0.032(6) 0.27(3) -0.052(10) -0.162(18) 0.009(8)
C3F 0.24(2) 0.034(6) 0.069(8) -0.007(6) -0.057(12) -0.032(9)
C1G 0.029(4) 0.037(5) 0.109(9) 0.012(5) -0.008(5) -0.015(4)
C2G 0.059(7) 0.080(8) 0.072(8) 0.051(7) 0.002(6) -0.001(6)
C3G 0.129(18) 0.17(2) 0.18(2) 0.090(18) -0.035(16) -0.091(17)
C4G 0.125(18) 0.123(17) 0.35(4) 0.10(2) -0.11(2) -0.086(15)
_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 C5 1.946(7) . no
Pt1 P2 2.297(2) . no
Pt1 P4 2.333(3) . no
Pt1 Cl3 2.347(2) . no
P2 C1F 1.755(15) . no
P2 C1G 1.815(10) . no
P2 C1E 2.028(15) . no
P4 C1B 1.746(11) . no
P4 C1C 1.770(11) . no
P4 C1A 2.030(16) . no
C5 C10 1.200(10) . no
C6 C11 1.397(10) . no
C6 C7 1.397(9) . no
C6 C6 1.478(11) 2_556 no
C7 C9 1.390(10) . no
C7 H7 0.9500 . no
C8 C12 1.381(11) . no
C8 C9 1.385(10) . no
C8 C10 1.452(9) . no
C9 H9 0.9500 . no
C11 C12 1.388(10) . no
C11 H11 0.9500 . no
C12 H12 0.9500 . no
C1A C2A 1.530(9) . no
C1A H1A1 0.9900 . no
C1A H1A2 0.9900 . no
C2A C3A 1.532(9) . no
C2A H2A1 0.9900 . no
C2A H2A2 0.9900 . no
C3A C4A 1.500(10) . no
C3A H3A1 0.9900 . no
C3A H3A2 0.9900 . no
C4A H4A1 0.9800 . no
C4A H4A2 0.9800 . no
C4A H4A3 0.9800 . no
C1B C2B' 1.497(10) . no
C1B C2B 1.537(9) . no
C1B H1B1 0.9900 . no
C1B H1B2 0.9900 . no
C2B C3B 1.529(10) . no
C2B H2B1 0.9900 . no
C2B H2B2 0.9900 . no
C3B C4B 1.521(10) . no
C3B H3B1 0.9900 . no
C3B H3B2 0.9900 . no
C4B H4B1 0.9800 . no
C4B H4B2 0.9800 . no
C4B H4B3 0.9800 . no
C2B' C3B' 1.518(10) . no
C2B' H2B3 0.9900 . no
C2B' H2B4 0.9900 . no
C3B' C4B' 1.516(10) . no
C3B' H3B3 0.9900 . no
C3B' H3B4 0.9900 . no
C4B' H4B4 0.9800 . no
C4B' H4B5 0.9800 . no
C4B' H4B6 0.9800 . no
C1C C2C 1.510(9) . no
C1C H1C1 0.9900 . no
C1C H1C2 0.9900 . no
C2C C3C 1.536(9) . no
C2C H2C1 0.9900 . no
C2C H2C2 0.9900 . no
C3C C4C 1.509(10) . no
C3C H3C1 0.9900 . no
C3C H3C2 0.9900 . no
C4C H4C1 0.9800 . no
C4C H4C2 0.9800 . no
C4C H4C3 0.9800 . no
C1E C2E 1.498(9) . no
C1E H1E1 0.9900 . no
C1E H1E2 0.9900 . no
C2E C3E 1.512(10) . no
C2E H2E1 0.9900 . no
C2E H2E2 0.9900 . no
C3E C4E 1.492(10) . no
C3E H3E1 0.9900 . no
C3E H3E2 0.9900 . no
C4E H4E1 0.9800 . no
C4E H4E2 0.9800 . no
C4E H4E3 0.9800 . no
C1F C2F 1.500(9) . no
C1F H1F1 0.9900 . no
C1F H1F2 0.9900 . no
C2F C3F 1.518(9) . no
C2F H2F1 0.9900 . no
C2F H2F2 0.9900 . no
C3F C4F 1.508(10) . no
C3F H3F1 0.9900 . no
C3F H3F2 0.9900 . no
C4F H4F1 0.9800 . no
C4F H4F2 0.9800 . no
C4F H4F3 0.9800 . no
C1G C2G 1.523(9) . no
C1G H1G1 0.9900 . no
C1G H1G2 0.9900 . no
C2G C3G 1.510(9) . no
C2G H2G1 0.9900 . no
C2G H2G2 0.9900 . no
C3G C4G 1.496(10) . no
C3G H3G1 0.9900 . no
C3G H3G2 0.9900 . no
C4G H4G1 0.9800 . no
C4G H4G2 0.9800 . no
C4G H4G3 0.9800 . no
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
C5 Pt1 P2 87.5(2) . . no
C5 Pt1 P4 89.4(2) . . no
P2 Pt1 P4 170.47(11) . . no
C5 Pt1 Cl3 178.5(2) . . no
P2 Pt1 Cl3 92.16(10) . . no
P4 Pt1 Cl3 91.19(10) . . no
C1F P2 C1G 114.7(6) . . no
C1F P2 C1E 98.8(6) . . no
C1G P2 C1E 102.7(5) . . no
C1F P2 Pt1 115.4(5) . . no
C1G P2 Pt1 115.4(3) . . no
C1E P2 Pt1 107.1(3) . . no
C1B P4 C1C 105.0(6) . . no
C1B P4 C1A 100.2(8) . . no
C1C P4 C1A 101.1(6) . . no
C1B P4 Pt1 119.1(3) . . no
C1C P4 Pt1 123.9(4) . . no
C1A P4 Pt1 103.2(5) . . no
C10 C5 Pt1 178.0(8) . . no
C11 C6 C7 116.4(6) . . no
C11 C6 C6 122.0(7) . 2_556 no
C7 C6 C6 121.5(7) . 2_556 no
C9 C7 C6 121.7(7) . . no
C9 C7 H7 119.2 . . no
C6 C7 H7 119.2 . . no
C12 C8 C9 117.5(6) . . no
C12 C8 C10 121.7(7) . . no
C9 C8 C10 120.8(7) . . no
C8 C9 C7 121.2(7) . . no
C8 C9 H9 119.4 . . no
C7 C9 H9 119.4 . . no
C5 C10 C8 176.8(9) . . no
C12 C11 C6 121.5(7) . . no
C12 C11 H11 119.2 . . no
C6 C11 H11 119.2 . . no
C8 C12 C11 121.6(7) . . no
C8 C12 H12 119.2 . . no
C11 C12 H12 119.2 . . no
C2A C1A P4 114.6(12) . . no
C2A C1A H1A1 108.6 . . no
P4 C1A H1A1 108.6 . . no
C2A C1A H1A2 108.6 . . no
P4 C1A H1A2 108.6 . . no
H1A1 C1A H1A2 107.6 . . no
C1A C2A C3A 110.3(12) . . no
C1A C2A H2A1 109.6 . . no
C3A C2A H2A1 109.6 . . no
C1A C2A H2A2 109.6 . . no
C3A C2A H2A2 109.6 . . no
H2A1 C2A H2A2 108.1 . . no
C4A C3A C2A 95.1(19) . . no
C4A C3A H3A1 112.7 . . no
C2A C3A H3A1 112.7 . . no
C4A C3A H3A2 112.7 . . no
C2A C3A H3A2 112.7 . . no
H3A1 C3A H3A2 110.2 . . no
C3A C4A H4A1 109.5 . . no
C3A C4A H4A2 109.5 . . no
H4A1 C4A H4A2 109.5 . . no
C3A C4A H4A3 109.5 . . no
H4A1 C4A H4A3 109.5 . . no
H4A2 C4A H4A3 109.5 . . no
C2B' C1B C2B 16.4(12) . . no
C2B' C1B P4 122.2(10) . . no
C2B C1B P4 114.1(9) . . no
C2B' C1B H1B1 92.4 . . no
C2B C1B H1B1 108.7 . . no
P4 C1B H1B1 108.7 . . no
C2B' C1B H1B2 115.0 . . no
C2B C1B H1B2 108.7 . . no
P4 C1B H1B2 108.7 . . no
H1B1 C1B H1B2 107.6 . . no
C3B C2B C1B 120.5(14) . . no
C3B C2B H2B1 107.2 . . no
C1B C2B H2B1 107.2 . . no
C3B C2B H2B2 107.2 . . no
C1B C2B H2B2 107.2 . . no
H2B1 C2B H2B2 106.8 . . no
C4B C3B C2B 118.9(16) . . no
C4B C3B H3B1 107.6 . . no
C2B C3B H3B1 107.6 . . no
C4B C3B H3B2 107.6 . . no
C2B C3B H3B2 107.6 . . no
H3B1 C3B H3B2 107.0 . . no
C3B C4B H4B1 109.5 . . no
C3B C4B H4B2 109.5 . . no
H4B1 C4B H4B2 109.5 . . no
C3B C4B H4B3 109.5 . . no
H4B1 C4B H4B3 109.5 . . no
H4B2 C4B H4B3 109.5 . . no
C1B C2B' C3B' 105.1(12) . . no
C1B C2B' H2B3 110.7 . . no
C3B' C2B' H2B3 110.7 . . no
C1B C2B' H2B4 110.7 . . no
C3B' C2B' H2B4 110.7 . . no
H2B3 C2B' H2B4 108.8 . . no
C4B' C3B' C2B' 105.7(13) . . no
C4B' C3B' H3B3 110.6 . . no
C2B' C3B' H3B3 110.6 . . no
C4B' C3B' H3B4 110.6 . . no
C2B' C3B' H3B4 110.6 . . no
H3B3 C3B' H3B4 108.7 . . no
C3B' C4B' H4B4 109.5 . . no
C3B' C4B' H4B5 109.5 . . no
H4B4 C4B' H4B5 109.5 . . no
C3B' C4B' H4B6 109.5 . . no
H4B4 C4B' H4B6 109.5 . . no
H4B5 C4B' H4B6 109.5 . . no
C2C C1C P4 113.5(10) . . no
C2C C1C H1C1 108.9 . . no
P4 C1C H1C1 108.9 . . no
C2C C1C H1C2 108.9 . . no
P4 C1C H1C2 108.9 . . no
H1C1 C1C H1C2 107.7 . . no
C1C C2C C3C 110.7(12) . . no
C1C C2C H2C1 109.5 . . no
C3C C2C H2C1 109.5 . . no
C1C C2C H2C2 109.5 . . no
C3C C2C H2C2 109.5 . . no
H2C1 C2C H2C2 108.1 . . no
C4C C3C C2C 116.3(18) . . no
C4C C3C H3C1 108.2 . . no
C2C C3C H3C1 108.2 . . no
C4C C3C H3C2 108.2 . . no
C2C C3C H3C2 108.2 . . no
H3C1 C3C H3C2 107.4 . . no
C3C C4C H4C1 109.5 . . no
C3C C4C H4C2 109.5 . . no
H4C1 C4C H4C2 109.5 . . no
C3C C4C H4C3 109.5 . . no
H4C1 C4C H4C3 109.5 . . no
H4C2 C4C H4C3 109.5 . . no
C2E C1E P2 112.9(9) . . no
C2E C1E H1E1 109.0 . . no
P2 C1E H1E1 109.0 . . no
C2E C1E H1E2 109.0 . . no
P2 C1E H1E2 109.0 . . no
H1E1 C1E H1E2 107.8 . . no
C1E C2E C3E 107.4(14) . . no
C1E C2E H2E1 110.2 . . no
C3E C2E H2E1 110.2 . . no
C1E C2E H2E2 110.2 . . no
C3E C2E H2E2 110.2 . . no
H2E1 C2E H2E2 108.5 . . no
C4E C3E C2E 124(2) . . no
C4E C3E H3E1 106.2 . . no
C2E C3E H3E1 106.2 . . no
C4E C3E H3E2 106.2 . . no
C2E C3E H3E2 106.2 . . no
H3E1 C3E H3E2 106.4 . . no
C3E C4E H4E1 109.5 . . no
C3E C4E H4E2 109.5 . . no
H4E1 C4E H4E2 109.5 . . no
C3E C4E H4E3 109.5 . . no
H4E1 C4E H4E3 109.5 . . no
H4E2 C4E H4E3 109.5 . . no
C2F C1F P2 110.6(11) . . no
C2F C1F H1F1 109.5 . . no
P2 C1F H1F1 109.5 . . no
C2F C1F H1F2 109.5 . . no
P2 C1F H1F2 109.5 . . no
H1F1 C1F H1F2 108.1 . . no
C1F C2F C3F 123.8(17) . . no
C1F C2F H2F1 106.4 . . no
C3F C2F H2F1 106.4 . . no
C1F C2F H2F2 106.4 . . no
C3F C2F H2F2 106.4 . . no
H2F1 C2F H2F2 106.5 . . no
C4F C3F C2F 120(2) . . no
C4F C3F H3F1 107.2 . . no
C2F C3F H3F1 107.2 . . no
C4F C3F H3F2 107.2 . . no
C2F C3F H3F2 107.2 . . no
H3F1 C3F H3F2 106.8 . . no
C3F C4F H4F1 109.5 . . no
C3F C4F H4F2 109.5 . . no
H4F1 C4F H4F2 109.5 . . no
C3F C4F H4F3 109.5 . . no
H4F1 C4F H4F3 109.5 . . no
H4F2 C4F H4F3 109.5 . . no
C2G C1G P2 113.4(7) . . no
C2G C1G H1G1 108.9 . . no
P2 C1G H1G1 108.9 . . no
C2G C1G H1G2 108.9 . . no
P2 C1G H1G2 108.9 . . no
H1G1 C1G H1G2 107.7 . . no
C3G C2G C1G 121.2(15) . . no
C3G C2G H2G1 107.0 . . no
C1G C2G H2G1 107.0 . . no
C3G C2G H2G2 107.0 . . no
C1G C2G H2G2 107.0 . . no
H2G1 C2G H2G2 106.8 . . no
C4G C3G C2G 105.4(15) . . no
C4G C3G H3G1 110.7 . . no
C2G C3G H3G1 110.7 . . no
C4G C3G H3G2 110.7 . . no
C2G C3G H3G2 110.7 . . no
H3G1 C3G H3G2 108.8 . . no
C3G C4G H4G1 109.5 . . no
C3G C4G H4G2 109.5 . . no
H4G1 C4G H4G2 109.5 . . no
C3G C4G H4G3 109.5 . . no
H4G1 C4G H4G3 109.5 . . no
H4G2 C4G H4G3 109.5 . . no
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
C5 Pt1 P2 C1F 64.7(6) . . . . no
P4 Pt1 P2 C1F 135.7(7) . . . . no
Cl3 Pt1 P2 C1F -113.8(5) . . . . no
C5 Pt1 P2 C1G -157.8(4) . . . . no
P4 Pt1 P2 C1G -86.8(7) . . . . no
Cl3 Pt1 P2 C1G 23.7(4) . . . . no
C5 Pt1 P2 C1E -44.1(5) . . . . no
P4 Pt1 P2 C1E 26.8(7) . . . . no
Cl3 Pt1 P2 C1E 137.4(4) . . . . no
C5 Pt1 P4 C1B -25.1(5) . . . . no
P2 Pt1 P4 C1B -95.9(7) . . . . no
Cl3 Pt1 P4 C1B 153.5(5) . . . . no
C5 Pt1 P4 C1C -161.9(6) . . . . no
P2 Pt1 P4 C1C 127.2(7) . . . . no
Cl3 Pt1 P4 C1C 16.6(6) . . . . no
C5 Pt1 P4 C1A 84.8(6) . . . . no
P2 Pt1 P4 C1A 14.0(8) . . . . no
Cl3 Pt1 P4 C1A -96.6(6) . . . . no
P2 Pt1 C5 C10 9(19) . . . . no
P4 Pt1 C5 C10 -162(19) . . . . no
Cl3 Pt1 C5 C10 86(22) . . . . no
C11 C6 C7 C9 -1.2(12) . . . . no
C6 C6 C7 C9 179.9(8) 2_556 . . . no
C12 C8 C9 C7 0.8(13) . . . . no
C10 C8 C9 C7 -179.6(8) . . . . no
C6 C7 C9 C8 0.8(13) . . . . no
Pt1 C5 C10 C8 11(32) . . . . no
C12 C8 C10 C5 -119(14) . . . . no
C9 C8 C10 C5 61(15) . . . . no
C7 C6 C11 C12 0.0(13) . . . . no
C6 C6 C11 C12 178.9(9) 2_556 . . . no
C9 C8 C12 C11 -1.9(14) . . . . no
C10 C8 C12 C11 178.5(9) . . . . no
C6 C11 C12 C8 1.5(15) . . . . no
C1B P4 C1A C2A -57.2(17) . . . . no
C1C P4 C1A C2A 50.4(18) . . . . no
Pt1 P4 C1A C2A 179.4(16) . . . . no
P4 C1A C2A C3A 172(2) . . . . no
C1A C2A C3A C4A 42(3) . . . . no
C1C P4 C1B C2B' 96.0(16) . . . . no
C1A P4 C1B C2B' -159.5(15) . . . . no
Pt1 P4 C1B C2B' -48.0(16) . . . . no
C1C P4 C1B C2B 79.8(12) . . . . no
C1A P4 C1B C2B -175.7(11) . . . . no
Pt1 P4 C1B C2B -64.2(11) . . . . no
C2B' C1B C2B C3B 45(4) . . . . no
P4 C1B C2B C3B 168.1(15) . . . . no
C1B C2B C3B C4B 177(2) . . . . no
C2B C1B C2B' C3B' -128(6) . . . . no
P4 C1B C2B' C3B' 168.0(13) . . . . no
C1B C2B' C3B' C4B' 170.1(17) . . . . no
C1B P4 C1C C2C -82.4(10) . . . . no
C1A P4 C1C C2C 173.7(10) . . . . no
Pt1 P4 C1C C2C 59.4(10) . . . . no
P4 C1C C2C C3C 179.2(12) . . . . no
C1C C2C C3C C4C 175.5(18) . . . . no
C1F P2 C1E C2E 63.5(13) . . . . no
C1G P2 C1E C2E -54.3(13) . . . . no
Pt1 P2 C1E C2E -176.3(11) . . . . no
P2 C1E C2E C3E 167.8(14) . . . . no
C1E C2E C3E C4E 57(3) . . . . no
C1G P2 C1F C2F -64.6(11) . . . . no
C1E P2 C1F C2F -173.0(10) . . . . no
Pt1 P2 C1F C2F 73.2(10) . . . . no
P2 C1F C2F C3F -172.3(9) . . . . no
C1F C2F C3F C4F -175(2) . . . . no
C1F P2 C1G C2G -162.6(9) . . . . no
C1E P2 C1G C2G -56.5(8) . . . . no
Pt1 P2 C1G C2G 59.6(8) . . . . no
P2 C1G C2G C3G 174.5(12) . . . . no
C1G C2G C3G C4G 63(2) . . . . no
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full 27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max 2.999
_refine_diff_density_min -2.420
_refine_diff_density_rms 0.205
data_1930750
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