#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319960.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4319960
loop_
_publ_author_name
'Wolfgang Mohr'
'Jürgen Stahl'
'Frank Hampel'
'J. A. Gladysz'
_publ_section_title
;
 Bent and Stretched but Not Yet to the Breaking Point: C8-C16 sp Carbon
 Chains That Span Two Platinum Atoms and the First Structurally
 Characterized 1,3,5,7,9,11,13,15-Octayne
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3263
_journal_page_last               3264
_journal_paper_doi               10.1021/ic010309z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C172 H144 F10 P4 Pt2'
_chemical_formula_weight         2914.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.7410(10)
_cell_angle_beta                 100.7620(10)
_cell_angle_gamma                117.5760(10)
_cell_formula_units_Z            1
_cell_length_a                   15.58460(10)
_cell_length_b                   16.6860(2)
_cell_length_c                   17.1428(2)
_cell_measurement_reflns_used    16192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3686.54(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31770
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.5408
_exptl_absorpt_correction_T_min  0.5408
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.919
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.9265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                14735
_reflns_number_total             16857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010309z_2.cif
_cod_data_source_block           wm05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3686.54(7)
_cod_database_code               4319960
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.836681(6) 0.161900(6) 0.279684(5) 0.02372(4) Uani 1 1 d . . .
P1 P 0.71124(4) 0.08615(4) 0.15117(4) 0.02348(12) Uani 1 1 d . . .
C1 C 0.76096(17) 0.04595(16) 0.31070(14) 0.0269(5) Uani 1 1 d . . .
P2 P 0.95772(4) 0.22921(4) 0.41022(4) 0.02405(12) Uani 1 1 d . . .
C2 C 0.71910(18) -0.02701(16) 0.32900(15) 0.0288(5) Uani 1 1 d . . .
C3 C 0.67763(19) -0.10649(17) 0.35227(16) 0.0329(5) Uani 1 1 d . . .
C4 C 0.6428(2) -0.17643(18) 0.37514(17) 0.0366(6) Uani 1 1 d . . .
C5 C 0.6070(2) -0.25263(18) 0.40287(18) 0.0374(6) Uani 1 1 d . . .
C6 C 0.5766(2) -0.32121(19) 0.42811(18) 0.0399(6) Uani 1 1 d . . .
C7 C 0.54446(19) -0.39686(18) 0.45667(17) 0.0370(6) Uani 1 1 d . . .
C8 C 0.51606(19) -0.46328(18) 0.48433(17) 0.0348(6) Uani 1 1 d . . .
C11 C 0.91940(17) 0.28015(16) 0.24535(15) 0.0295(5) Uani 1 1 d . . .
C12 C 1.00638(19) 0.29835(18) 0.22486(16) 0.0373(6) Uani 1 1 d . . .
F12 F 1.04163(12) 0.23780(12) 0.22799(11) 0.0485(4) Uani 1 1 d . . .
F13 F 1.14632(14) 0.38877(17) 0.17999(14) 0.0794(7) Uani 1 1 d . . .
C13 C 1.0614(2) 0.3753(2) 0.19923(19) 0.0534(8) Uani 1 1 d . . .
F14 F 1.07972(17) 0.51123(16) 0.16499(16) 0.0953(9) Uani 1 1 d . . .
C14 C 1.0289(2) 0.4372(2) 0.1922(2) 0.0592(10) Uani 1 1 d . . .
F15 F 0.90863(16) 0.48308(13) 0.20483(15) 0.0788(7) Uani 1 1 d . . .
C15 C 0.9426(2) 0.42312(19) 0.2126(2) 0.0528(8) Uani 1 1 d . . .
F16 F 0.80840(12) 0.33740(11) 0.26107(11) 0.0492(4) Uani 1 1 d . . .
C16 C 0.89105(19) 0.34654(18) 0.23971(17) 0.0382(6) Uani 1 1 d . . .
C21 C 0.72897(17) 0.15867(16) 0.08145(14) 0.0271(5) Uani 1 1 d . . .
C22 C 0.80865(18) 0.17720(17) 0.04806(15) 0.0316(5) Uani 1 1 d . . .
H22A H 0.8434 0.1435 0.0539 0.038 Uiso 1 1 calc R . .
C23 C 0.83778(19) 0.24439(19) 0.00643(16) 0.0371(6) Uani 1 1 d . . .
H23A H 0.8914 0.2553 -0.0169 0.045 Uiso 1 1 calc R . .
C24 C 0.7893(2) 0.29631(18) -0.00165(16) 0.0384(6) Uani 1 1 d . . .
C24A C 0.8254(3) 0.3728(2) -0.0435(2) 0.0590(9) Uani 1 1 d . . .
H24A H 0.7831 0.4017 -0.0439 0.088 Uiso 1 1 calc R . .
H24B H 0.8198 0.3445 -0.1010 0.088 Uiso 1 1 calc R . .
H24C H 0.8967 0.4218 -0.0125 0.088 Uiso 1 1 calc R . .
C25 C 0.7085(2) 0.27555(18) 0.02955(16) 0.0365(6) Uani 1 1 d . . .
H25A H 0.6728 0.3083 0.0225 0.044 Uiso 1 1 calc R . .
C26 C 0.67814(19) 0.20777(17) 0.07109(15) 0.0317(5) Uani 1 1 d . . .
H26A H 0.6227 0.1951 0.0924 0.038 Uiso 1 1 calc R . .
C31 C 0.58779(17) 0.05370(17) 0.16589(14) 0.0273(5) Uani 1 1 d . . .
C32 C 0.57876(19) 0.12352(18) 0.21608(16) 0.0362(6) Uani 1 1 d . . .
H32A H 0.6364 0.1860 0.2420 0.043 Uiso 1 1 calc R . .
C33 C 0.4863(2) 0.1023(2) 0.22838(18) 0.0418(6) Uani 1 1 d . . .
H33A H 0.4803 0.1513 0.2607 0.050 Uiso 1 1 calc R . .
C34 C 0.40197(19) 0.0105(2) 0.19415(17) 0.0392(6) Uani 1 1 d . . .
C34A C 0.3003(2) -0.0121(3) 0.2071(2) 0.0616(9) Uani 1 1 d . . .
H34A H 0.2499 -0.0798 0.1788 0.092 Uiso 1 1 calc R . .
H34B H 0.2769 0.0264 0.1840 0.092 Uiso 1 1 calc R . .
H34C H 0.3085 0.0025 0.2671 0.092 Uiso 1 1 calc R . .
C35 C 0.41261(19) -0.05892(19) 0.14721(17) 0.0386(6) Uani 1 1 d . . .
H35A H 0.3562 -0.1224 0.1246 0.046 Uiso 1 1 calc R . .
C36 C 0.50436(18) -0.03794(18) 0.13227(16) 0.0325(5) Uani 1 1 d . . .
H36A H 0.5096 -0.0867 0.0989 0.039 Uiso 1 1 calc R . .
C41 C 0.69687(17) -0.02359(16) 0.09029(15) 0.0273(5) Uani 1 1 d . . .
C42 C 0.63787(19) -0.06631(18) 0.00593(16) 0.0342(5) Uani 1 1 d . . .
H42A H 0.6071 -0.0366 -0.0205 0.041 Uiso 1 1 calc R . .
C43 C 0.6240(2) -0.15144(19) -0.03919(17) 0.0401(6) Uani 1 1 d . . .
H43A H 0.5827 -0.1803 -0.0961 0.048 Uiso 1 1 calc R . .
C44 C 0.6698(2) -0.19571(19) -0.00240(18) 0.0409(6) Uani 1 1 d . . .
C44A C 0.6581(3) -0.2874(2) -0.0521(2) 0.0636(9) Uani 1 1 d . . .
H44A H 0.6956 -0.3073 -0.0158 0.095 Uiso 1 1 calc R . .
H44B H 0.6853 -0.2770 -0.0988 0.095 Uiso 1 1 calc R . .
H44C H 0.5857 -0.3371 -0.0739 0.095 Uiso 1 1 calc R . .
C45 C 0.7286(2) -0.15297(19) 0.08080(18) 0.0411(6) Uani 1 1 d . . .
H45A H 0.7598 -0.1825 0.1069 0.049 Uiso 1 1 calc R . .
C46 C 0.74270(18) -0.06775(18) 0.12666(16) 0.0328(5) Uani 1 1 d . . .
H46A H 0.7841 -0.0391 0.1836 0.039 Uiso 1 1 calc R . .
C51 C 1.06497(17) 0.34806(16) 0.42976(14) 0.0273(5) Uani 1 1 d . . .
C52 C 1.16067(18) 0.36370(18) 0.42941(17) 0.0364(6) Uani 1 1 d . . .
H52A H 1.1734 0.3128 0.4246 0.044 Uiso 1 1 calc R . .
C53 C 1.23747(19) 0.4538(2) 0.4361(2) 0.0456(7) Uani 1 1 d . . .
H53A H 1.3024 0.4636 0.4354 0.055 Uiso 1 1 calc R . .
C54 C 1.2220(2) 0.52988(19) 0.44363(19) 0.0437(7) Uani 1 1 d . . .
C54A C 1.3060(2) 0.6278(2) 0.4501(3) 0.0698(11) Uani 1 1 d . . .
H54A H 1.3676 0.6260 0.4482 0.105 Uiso 1 1 calc R . .
H54B H 1.3207 0.6736 0.5030 0.105 Uiso 1 1 calc R . .
H54C H 1.2840 0.6471 0.4033 0.105 Uiso 1 1 calc R . .
C65 C 0.9432(2) 0.3048(2) 0.64655(18) 0.0480(7) Uani 1 1 d . . .
H65A H 0.9904 0.3452 0.7004 0.058 Uiso 1 1 calc R . .
C56 C 1.04887(18) 0.42398(17) 0.43747(16) 0.0338(5) Uani 1 1 d . . .
H56A H 0.9839 0.4143 0.4378 0.041 Uiso 1 1 calc R . .
C61 C 0.91053(18) 0.24173(17) 0.49854(15) 0.0295(5) Uani 1 1 d . . .
C62 C 0.80751(19) 0.19002(18) 0.48971(16) 0.0333(5) Uani 1 1 d . . .
H62A H 0.7596 0.1512 0.4358 0.040 Uiso 1 1 calc R . .
C63 C 0.7736(2) 0.1944(2) 0.55903(18) 0.0426(6) Uani 1 1 d . . .
H63A H 0.7028 0.1578 0.5518 0.051 Uiso 1 1 calc R . .
C64A C 0.8026(4) 0.2532(3) 0.7133(2) 0.0808(12) Uani 1 1 d . . .
H64A H 0.7284 0.2108 0.6952 0.121 Uiso 1 1 calc R . .
H64B H 0.8203 0.3183 0.7404 0.121 Uiso 1 1 calc R . .
H64C H 0.8347 0.2322 0.7530 0.121 Uiso 1 1 calc R . .
C64 C 0.8404(3) 0.2506(2) 0.63771(18) 0.0479(7) Uani 1 1 d . . .
C71 C 1.01371(17) 0.15541(16) 0.42116(15) 0.0282(5) Uani 1 1 d . . .
C72 C 1.06268(19) 0.15572(19) 0.49807(17) 0.0370(6) Uani 1 1 d . . .
H72A H 1.0660 0.1941 0.5484 0.044 Uiso 1 1 calc R . .
C73 C 1.1065(2) 0.1003(2) 0.50146(19) 0.0437(7) Uani 1 1 d . . .
H73A H 1.1386 0.1005 0.5544 0.052 Uiso 1 1 calc R . .
C74 C 1.1049(2) 0.04456(19) 0.42957(19) 0.0403(6) Uani 1 1 d . . .
C74A C 1.1539(3) -0.0150(2) 0.4341(2) 0.0558(8) Uani 1 1 d . . .
H74A H 1.1453 -0.0490 0.3773 0.084 Uiso 1 1 calc R . .
H74B H 1.1214 -0.0612 0.4626 0.084 Uiso 1 1 calc R . .
H74C H 1.2267 0.0264 0.4651 0.084 Uiso 1 1 calc R . .
C75 C 1.0562(2) 0.0451(2) 0.35345(19) 0.0424(6) Uani 1 1 d . . .
H75A H 1.0540 0.0075 0.3032 0.051 Uiso 1 1 calc R . .
C76 C 1.01069(19) 0.09941(18) 0.34879(16) 0.0356(6) Uani 1 1 d . . .
H76A H 0.9774 0.0981 0.2958 0.043 Uiso 1 1 calc R . .
C81 C 0.8915(4) -0.3360(5) 0.0371(4) 0.1088(18) Uani 1 1 d . . .
H81A H 0.8800 -0.3773 -0.0150 0.131 Uiso 1 1 calc R . .
C82 C 0.9390(5) -0.2406(7) 0.0498(5) 0.131(3) Uani 1 1 d . . .
H82A H 0.9567 -0.2148 0.0064 0.158 Uiso 1 1 calc R . .
C83 C 0.9606(5) -0.1820(4) 0.1295(6) 0.131(3) Uani 1 1 d . . .
H83A H 0.9986 -0.1148 0.1421 0.157 Uiso 1 1 calc R . .
C84 C 0.9281(4) -0.2201(4) 0.1882(4) 0.1119(18) Uani 1 1 d . . .
H84A H 0.9415 -0.1797 0.2415 0.134 Uiso 1 1 calc R . .
C85 C 0.8761(3) -0.3165(4) 0.1717(3) 0.0856(13) Uani 1 1 d . . .
H85A H 0.8511 -0.3435 0.2125 0.103 Uiso 1 1 calc R . .
C86 C 0.8606(4) -0.3729(4) 0.0968(3) 0.0937(14) Uani 1 1 d . . .
H86A H 0.8272 -0.4399 0.0861 0.112 Uiso 1 1 calc R . .
C91 C 0.5822(4) -0.6857(4) -0.2171(4) 0.1070(18) Uani 1 1 d . . .
H91A H 0.5794 -0.7275 -0.2648 0.128 Uiso 1 1 calc R . .
C92 C 0.6386(3) -0.5906(4) -0.2006(3) 0.0859(13) Uani 1 1 d . . .
H92A H 0.6743 -0.5659 -0.2378 0.103 Uiso 1 1 calc R . .
C93 C 0.6452(3) -0.5306(3) -0.1335(3) 0.0830(12) Uani 1 1 d . . .
H93A H 0.6863 -0.4640 -0.1234 0.100 Uiso 1 1 calc R . .
C94 C 0.5955(4) -0.5619(4) -0.0802(3) 0.0936(14) Uani 1 1 d . . .
H94A H 0.6028 -0.5176 -0.0320 0.112 Uiso 1 1 calc R . .
C96 C 0.5279(4) -0.7226(4) -0.1634(5) 0.125(3) Uani 1 1 d . . .
H96A H 0.4883 -0.7893 -0.1734 0.150 Uiso 1 1 calc R . .
C101 C 0.3634(4) -0.4621(4) -0.1686(3) 0.0952(15) Uani 1 1 d . . .
H10A H 0.3870 -0.4180 -0.1146 0.114 Uiso 1 1 calc R . .
C102 C 0.3120(4) -0.4512(4) -0.2332(4) 0.0947(15) Uani 1 1 d . . .
H10B H 0.2990 -0.4005 -0.2249 0.114 Uiso 1 1 calc R . .
C103 C 0.2773(3) -0.5152(4) -0.3134(4) 0.0925(16) Uani 1 1 d . . .
H10C H 0.2421 -0.5076 -0.3603 0.111 Uiso 1 1 calc R . .
C104 C 0.2950(3) -0.5890(4) -0.3229(3) 0.0924(15) Uani 1 1 d . . .
H10D H 0.2709 -0.6341 -0.3764 0.111 Uiso 1 1 calc R . .
C105 C 0.3483(4) -0.5972(4) -0.2536(4) 0.0947(15) Uani 1 1 d . . .
H10E H 0.3610 -0.6481 -0.2594 0.114 Uiso 1 1 calc R . .
C106 C 0.3825(4) -0.5319(4) -0.1772(3) 0.0914(14) Uani 1 1 d . . .
H10F H 0.4204 -0.5367 -0.1298 0.110 Uiso 1 1 calc R . .
C111 C 0.7276(3) -0.2500(4) -0.3037(3) 0.0881(15) Uani 1 1 d . . .
H11A H 0.7991 -0.2242 -0.2910 0.106 Uiso 1 1 calc R . .
C112 C 0.6823(3) -0.2135(3) -0.3477(3) 0.0778(12) Uani 1 1 d . . .
H11F H 0.7218 -0.1625 -0.3667 0.093 Uiso 1 1 calc R . .
C113 C 0.5798(3) -0.2493(3) -0.3652(3) 0.0718(10) Uani 1 1 d . . .
H11B H 0.5484 -0.2232 -0.3964 0.086 Uiso 1 1 calc R . .
C114 C 0.5227(3) -0.3221(3) -0.3381(3) 0.0736(11) Uani 1 1 d . . .
H11C H 0.4517 -0.3460 -0.3499 0.088 Uiso 1 1 calc R . .
C115 C 0.5660(4) -0.3605(3) -0.2947(3) 0.0841(13) Uani 1 1 d . . .
H11D H 0.5257 -0.4116 -0.2762 0.101 Uiso 1 1 calc R . .
C116 C 0.6703(5) -0.3249(4) -0.2769(3) 0.0958(15) Uani 1 1 d . . .
H11E H 0.7016 -0.3519 -0.2468 0.115 Uiso 1 1 calc R . .
C121 C 0.5279(3) -0.0664(3) 0.4877(3) 0.0775(11) Uani 1 1 d . . .
H12D H 0.5476 -0.1126 0.4795 0.093 Uiso 1 1 calc R . .
C122 C 0.5141(3) -0.0292(3) 0.4259(3) 0.0724(11) Uani 1 1 d . . .
H12A H 0.5236 -0.0496 0.3743 0.087 Uiso 1 1 calc R . .
C123 C 0.4866(3) 0.0378(3) 0.4382(3) 0.0767(12) Uani 1 1 d . . .
H12C H 0.4775 0.0645 0.3952 0.092 Uiso 1 1 calc R . .
C131 C 0.9057(3) -0.0109(3) -0.0085(3) 0.0693(10) Uani 1 1 d . . .
H13C H 0.8405 -0.0179 -0.0145 0.083 Uiso 1 1 calc R . .
C132 C 0.9835(3) 0.0463(3) 0.0646(3) 0.0737(11) Uani 1 1 d . . .
H13A H 0.9719 0.0782 0.1097 0.088 Uiso 1 1 calc R . .
C133 C 1.0782(3) 0.0579(3) 0.0730(3) 0.0724(11) Uani 1 1 d . . .
H13D H 1.1324 0.0986 0.1235 0.087 Uiso 1 1 calc R . .
C55 C 1.12666(19) 0.51374(18) 0.44464(18) 0.0391(6) Uani 1 1 d . . .
H55A H 1.1144 0.5649 0.4503 0.047 Uiso 1 1 calc R . .
C66 C 0.9784(2) 0.30100(19) 0.57825(16) 0.0395(6) Uani 1 1 d . . .
H66A H 1.0491 0.3390 0.5857 0.047 Uiso 1 1 calc R . .
C95 C 0.5338(3) -0.6580(5) -0.0947(4) 0.106(2) Uani 1 1 d . . .
H95A H 0.4955 -0.6803 -0.0583 0.127 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C11 177.35(10) . . ?
C1 Pt1 P1 87.75(6) . . ?
C11 Pt1 P1 92.29(6) . . ?
C1 Pt1 P2 88.81(6) . . ?
C11 Pt1 P2 91.12(6) . . ?
P1 Pt1 P2 176.537(19) . . ?
C41 P1 C21 104.65(11) . . ?
C41 P1 C31 105.94(11) . . ?
C21 P1 C31 106.81(11) . . ?
C41 P1 Pt1 115.23(8) . . ?
C21 P1 Pt1 114.00(7) . . ?
C31 P1 Pt1 109.57(8) . . ?
C2 C1 Pt1 175.7(2) . . ?
C51 P2 C61 103.85(11) . . ?
C51 P2 C71 105.26(10) . . ?
C61 P2 C71 107.49(11) . . ?
C51 P2 Pt1 115.54(8) . . ?
C61 P2 Pt1 115.37(8) . . ?
C71 P2 Pt1 108.61(8) . . ?
C1 C2 C3 176.9(3) . . ?
C4 C3 C2 178.2(3) . . ?
C3 C4 C5 178.0(3) . . ?
C6 C5 C4 178.7(3) . . ?
C5 C6 C7 179.1(3) . . ?
C8 C7 C6 178.3(3) . . ?
C7 C8 C8 179.3(4) . 2_646 ?
C12 C11 C16 114.5(2) . . ?
C12 C11 Pt1 122.62(19) . . ?
C16 C11 Pt1 122.85(19) . . ?
F12 C12 C11 119.8(2) . . ?
F12 C12 C13 116.4(3) . . ?
C11 C12 C13 123.8(3) . . ?
F13 C13 C14 119.8(3) . . ?
F13 C13 C12 120.6(3) . . ?
C14 C13 C12 119.6(3) . . ?
F14 C14 C13 120.6(3) . . ?
F14 C14 C15 120.2(3) . . ?
C13 C14 C15 119.2(3) . . ?
F15 C15 C16 120.7(3) . . ?
F15 C15 C14 119.9(3) . . ?
C16 C15 C14 119.4(3) . . ?
F16 C16 C15 117.0(3) . . ?
F16 C16 C11 119.6(2) . . ?
C15 C16 C11 123.4(3) . . ?
C26 C21 C22 118.8(2) . . ?
C26 C21 P1 122.97(19) . . ?
C22 C21 P1 117.45(17) . . ?
C23 C22 C21 120.6(2) . . ?
C22 C23 C24 120.8(2) . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 C24A 121.7(3) . . ?
C23 C24 C24A 120.2(3) . . ?
C24 C25 C26 121.5(2) . . ?
C21 C26 C25 120.1(2) . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 P1 122.75(19) . . ?
C32 C31 P1 118.37(18) . . ?
C33 C32 C31 120.4(2) . . ?
C32 C33 C34 121.0(3) . . ?
C35 C34 C33 118.3(2) . . ?
C35 C34 C34A 121.0(3) . . ?
C33 C34 C34A 120.7(3) . . ?
C34 C35 C36 121.3(2) . . ?
C31 C36 C35 120.2(2) . . ?
C46 C41 C42 118.5(2) . . ?
C46 C41 P1 120.96(18) . . ?
C42 C41 P1 120.57(18) . . ?
C43 C42 C41 120.4(2) . . ?
C42 C43 C44 121.0(2) . . ?
C45 C44 C43 118.5(2) . . ?
C45 C44 C44A 120.1(3) . . ?
C43 C44 C44A 121.4(3) . . ?
C46 C45 C44 121.0(3) . . ?
C45 C46 C41 120.7(2) . . ?
C56 C51 C52 118.8(2) . . ?
C56 C51 P2 119.21(17) . . ?
C52 C51 P2 121.72(19) . . ?
C53 C52 C51 119.8(2) . . ?
C54 C53 C52 121.8(2) . . ?
C53 C54 C55 118.0(2) . . ?
C53 C54 C54A 121.4(3) . . ?
C55 C54 C54A 120.6(3) . . ?
C64 C65 C66 121.2(3) . . ?
C51 C56 C55 120.7(2) . . ?
C62 C61 C66 118.1(2) . . ?
C62 C61 P2 121.39(18) . . ?
C66 C61 P2 120.43(19) . . ?
C61 C62 C63 120.7(2) . . ?
C64 C63 C62 121.3(3) . . ?
C63 C64 C65 118.3(3) . . ?
C63 C64 C64A 120.8(3) . . ?
C65 C64 C64A 120.9(3) . . ?
C76 C71 C72 118.7(2) . . ?
C76 C71 P2 117.78(18) . . ?
C72 C71 P2 123.4(2) . . ?
C73 C72 C71 120.2(3) . . ?
C72 C73 C74 121.7(3) . . ?
C75 C74 C73 117.5(2) . . ?
C75 C74 C74A 121.2(3) . . ?
C73 C74 C74A 121.3(3) . . ?
C74 C75 C76 121.6(3) . . ?
C71 C76 C75 120.3(2) . . ?
C86 C81 C82 121.3(6) . . ?
C81 C82 C83 117.3(5) . . ?
C84 C83 C82 120.5(6) . . ?
C83 C84 C85 120.4(6) . . ?
C86 C85 C84 119.3(5) . . ?
C81 C86 C85 121.0(5) . . ?
C92 C91 C96 119.7(6) . . ?
C93 C92 C91 121.4(5) . . ?
C94 C93 C92 121.5(5) . . ?
C93 C94 C95 120.3(6) . . ?
C95 C96 C91 117.8(5) . . ?
C106 C101 C102 122.3(5) . . ?
C101 C102 C103 119.5(5) . . ?
C104 C103 C102 118.8(4) . . ?
C103 C104 C105 119.3(5) . . ?
C106 C105 C104 119.7(5) . . ?
C101 C106 C105 120.3(5) . . ?
C112 C111 C116 119.9(4) . . ?
C111 C112 C113 120.4(4) . . ?
C114 C113 C112 120.3(4) . . ?
C115 C114 C113 120.5(4) . . ?
C114 C115 C116 119.7(5) . . ?
C111 C116 C115 119.2(5) . . ?
C122 C121 C123 120.3(4) . 2_656 ?
C121 C122 C123 119.7(4) . . ?
C122 C123 C121 120.1(4) . 2_656 ?
C132 C131 C133 119.9(3) . 2_755 ?
C131 C132 C133 120.3(4) . . ?
C131 C133 C132 119.9(4) 2_755 . ?
C56 C55 C54 121.0(2) . . ?
C65 C66 C61 120.4(3) . . ?
C94 C95 C96 119.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.981(2) . ?
Pt1 C11 2.065(2) . ?
Pt1 P1 2.3106(6) . ?
Pt1 P2 2.3136(6) . ?
P1 C41 1.820(2) . ?
P1 C21 1.823(2) . ?
P1 C31 1.824(2) . ?
C1 C2 1.220(3) . ?
P2 C51 1.820(2) . ?
P2 C61 1.821(3) . ?
P2 C71 1.826(2) . ?
C2 C3 1.355(3) . ?
C3 C4 1.214(3) . ?
C4 C5 1.350(3) . ?
C5 C6 1.217(4) . ?
C6 C7 1.349(3) . ?
C7 C8 1.212(3) . ?
C8 C8 1.349(5) 2_646 ?
C11 C12 1.375(4) . ?
C11 C16 1.382(4) . ?
C12 F12 1.360(3) . ?
C12 C13 1.382(4) . ?
F13 C13 1.352(4) . ?
C13 C14 1.359(5) . ?
F14 C14 1.348(3) . ?
C14 C15 1.379(5) . ?
F15 C15 1.346(4) . ?
C15 C16 1.379(4) . ?
F16 C16 1.353(3) . ?
C21 C26 1.390(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.397(4) . ?
C24 C25 1.382(4) . ?
C24 C24A 1.512(4) . ?
C25 C26 1.393(3) . ?
C31 C36 1.383(3) . ?
C31 C32 1.393(4) . ?
C32 C33 1.384(4) . ?
C33 C34 1.390(4) . ?
C34 C35 1.377(4) . ?
C34 C34A 1.521(4) . ?
C35 C36 1.393(3) . ?
C41 C46 1.391(3) . ?
C41 C42 1.399(3) . ?
C42 C43 1.381(4) . ?
C43 C44 1.395(4) . ?
C44 C45 1.382(4) . ?
C44 C44A 1.515(4) . ?
C45 C46 1.385(4) . ?
C51 C56 1.389(3) . ?
C51 C52 1.392(3) . ?
C52 C53 1.388(4) . ?
C53 C54 1.385(4) . ?
C54 C55 1.387(4) . ?
C54 C54A 1.514(4) . ?
C65 C64 1.387(4) . ?
C65 C66 1.385(4) . ?
C56 C55 1.387(3) . ?
C61 C62 1.387(3) . ?
C61 C66 1.397(4) . ?
C62 C63 1.391(4) . ?
C63 C64 1.372(4) . ?
C64A C64 1.522(4) . ?
C71 C76 1.386(4) . ?
C71 C72 1.392(3) . ?
C72 C73 1.384(4) . ?
C73 C74 1.387(4) . ?
C74 C75 1.385(4) . ?
C74 C74A 1.513(4) . ?
C75 C76 1.390(4) . ?
C81 C86 1.343(7) . ?
C81 C82 1.360(9) . ?
C82 C83 1.400(10) . ?
C83 C84 1.343(9) . ?
C84 C85 1.364(7) . ?
C85 C86 1.348(7) . ?
C91 C92 1.350(7) . ?
C91 C96 1.401(8) . ?
C92 C93 1.329(6) . ?
C93 C94 1.333(6) . ?
C94 C95 1.377(7) . ?
C96 C95 1.397(9) . ?
C101 C106 1.321(6) . ?
C101 C102 1.332(7) . ?
C102 C103 1.401(7) . ?
C103 C104 1.369(7) . ?
C104 C105 1.384(7) . ?
C105 C106 1.363(7) . ?
C111 C112 1.345(7) . ?
C111 C116 1.380(7) . ?
C112 C113 1.367(6) . ?
C113 C114 1.359(6) . ?
C114 C115 1.346(6) . ?
C115 C116 1.393(7) . ?
C121 C122 1.355(6) . ?
C121 C123 1.370(6) 2_656 ?
C122 C123 1.366(6) . ?
C123 C121 1.370(6) 2_656 ?
C131 C132 1.366(6) . ?
C131 C133 1.364(6) 2_755 ?
C132 C133 1.372(5) . ?
C133 C131 1.364(6) 2_755 ?
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
C1 Pt1 P1 C41 -60.83(11) . . . . ?
C11 Pt1 P1 C41 116.51(11) . . . . ?
P2 Pt1 P1 C41 -53.8(4) . . . . ?
C1 Pt1 P1 C21 178.11(11) . . . . ?
C11 Pt1 P1 C21 -4.54(11) . . . . ?
P2 Pt1 P1 C21 -174.9(3) . . . . ?
C1 Pt1 P1 C31 58.50(11) . . . . ?
C11 Pt1 P1 C31 -124.16(11) . . . . ?
P2 Pt1 P1 C31 65.5(4) . . . . ?
C11 Pt1 C1 C2 13(4) . . . . ?
P1 Pt1 C1 C2 104(3) . . . . ?
P2 Pt1 C1 C2 -76(3) . . . . ?
C1 Pt1 P2 C51 178.55(11) . . . . ?
C11 Pt1 P2 C51 1.21(11) . . . . ?
P1 Pt1 P2 C51 171.5(3) . . . . ?
C1 Pt1 P2 C61 -60.11(11) . . . . ?
C11 Pt1 P2 C61 122.55(11) . . . . ?
P1 Pt1 P2 C61 -67.1(4) . . . . ?
C1 Pt1 P2 C71 60.61(11) . . . . ?
C11 Pt1 P2 C71 -116.74(11) . . . . ?
P1 Pt1 P2 C71 53.6(4) . . . . ?
Pt1 C1 C2 C3 51(7) . . . . ?
C1 C2 C3 C4 19(13) . . . . ?
C2 C3 C4 C5 -2(17) . . . . ?
C3 C4 C5 C6 -48(20) . . . . ?
C4 C5 C6 C7 19(32) . . . . ?
C5 C6 C7 C8 80(25) . . . . ?
C6 C7 C8 C8 37(45) . . . 2_646 ?
C1 Pt1 C11 C12 -13.2(19) . . . . ?
P1 Pt1 C11 C12 -104.1(2) . . . . ?
P2 Pt1 C11 C12 75.3(2) . . . . ?
C1 Pt1 C11 C16 165.7(17) . . . . ?
P1 Pt1 C11 C16 74.8(2) . . . . ?
P2 Pt1 C11 C16 -105.8(2) . . . . ?
C16 C11 C12 F12 -179.9(2) . . . . ?
Pt1 C11 C12 F12 -1.0(3) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
Pt1 C11 C12 C13 177.9(2) . . . . ?
F12 C12 C13 F13 -1.0(4) . . . . ?
C11 C12 C13 F13 -180.0(3) . . . . ?
F12 C12 C13 C14 178.0(3) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
F13 C13 C14 F14 1.0(5) . . . . ?
C12 C13 C14 F14 -178.1(3) . . . . ?
F13 C13 C14 C15 -179.5(3) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
F14 C14 C15 F15 0.5(5) . . . . ?
C13 C14 C15 F15 -179.1(3) . . . . ?
F14 C14 C15 C16 179.5(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
F15 C15 C16 F16 -2.7(4) . . . . ?
C14 C15 C16 F16 178.3(3) . . . . ?
F15 C15 C16 C11 176.9(3) . . . . ?
C14 C15 C16 C11 -2.0(4) . . . . ?
C12 C11 C16 F16 -177.9(2) . . . . ?
Pt1 C11 C16 F16 3.2(3) . . . . ?
C12 C11 C16 C15 2.5(4) . . . . ?
Pt1 C11 C16 C15 -176.5(2) . . . . ?
C41 P1 C21 C26 134.5(2) . . . . ?
C31 P1 C21 C26 22.4(2) . . . . ?
Pt1 P1 C21 C26 -98.76(19) . . . . ?
C41 P1 C21 C22 -56.0(2) . . . . ?
C31 P1 C21 C22 -168.09(18) . . . . ?
Pt1 P1 C21 C22 70.7(2) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
P1 C21 C22 C23 -168.96(19) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 -3.0(4) . . . . ?
C22 C23 C24 C24A 176.9(3) . . . . ?
C23 C24 C25 C26 2.6(4) . . . . ?
C24A C24 C25 C26 -177.3(3) . . . . ?
C22 C21 C26 C25 -1.4(4) . . . . ?
P1 C21 C26 C25 168.01(19) . . . . ?
C24 C25 C26 C21 -0.5(4) . . . . ?
C41 P1 C31 C36 -1.8(2) . . . . ?
C21 P1 C31 C36 109.4(2) . . . . ?
Pt1 P1 C31 C36 -126.67(19) . . . . ?
C41 P1 C31 C32 175.43(19) . . . . ?
C21 P1 C31 C32 -73.4(2) . . . . ?
Pt1 P1 C31 C32 50.5(2) . . . . ?
C36 C31 C32 C33 -3.3(4) . . . . ?
P1 C31 C32 C33 179.4(2) . . . . ?
C31 C32 C33 C34 2.8(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C32 C33 C34 C34A -179.4(3) . . . . ?
C33 C34 C35 C36 -1.6(4) . . . . ?
C34A C34 C35 C36 177.4(3) . . . . ?
C32 C31 C36 C35 1.4(4) . . . . ?
P1 C31 C36 C35 178.6(2) . . . . ?
C34 C35 C36 C31 1.1(4) . . . . ?
C21 P1 C41 C46 139.25(19) . . . . ?
C31 P1 C41 C46 -108.1(2) . . . . ?
Pt1 P1 C41 C46 13.2(2) . . . . ?
C21 P1 C41 C42 -41.8(2) . . . . ?
C31 P1 C41 C42 70.9(2) . . . . ?
Pt1 P1 C41 C42 -167.83(17) . . . . ?
C46 C41 C42 C43 1.4(4) . . . . ?
P1 C41 C42 C43 -177.6(2) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
C42 C43 C44 C44A -177.9(3) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44A C44 C45 C46 178.1(3) . . . . ?
C44 C45 C46 C41 0.8(4) . . . . ?
C42 C41 C46 C45 -1.2(4) . . . . ?
P1 C41 C46 C45 177.7(2) . . . . ?
C61 P2 C51 C56 -58.3(2) . . . . ?
C71 P2 C51 C56 -171.1(2) . . . . ?
Pt1 P2 C51 C56 69.1(2) . . . . ?
C61 P2 C51 C52 127.8(2) . . . . ?
C71 P2 C51 C52 15.0(2) . . . . ?
Pt1 P2 C51 C52 -104.8(2) . . . . ?
C56 C51 C52 C53 -0.5(4) . . . . ?
P2 C51 C52 C53 173.4(2) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C52 C53 C54 C55 0.2(5) . . . . ?
C52 C53 C54 C54A -179.5(3) . . . . ?
C52 C51 C56 C55 0.0(4) . . . . ?
P2 C51 C56 C55 -174.0(2) . . . . ?
C51 P2 C61 C62 145.9(2) . . . . ?
C71 P2 C61 C62 -102.9(2) . . . . ?
Pt1 P2 C61 C62 18.4(2) . . . . ?
C51 P2 C61 C66 -37.0(2) . . . . ?
C71 P2 C61 C66 74.2(2) . . . . ?
Pt1 P2 C61 C66 -164.51(18) . . . . ?
C66 C61 C62 C63 -2.6(4) . . . . ?
P2 C61 C62 C63 174.6(2) . . . . ?
C61 C62 C63 C64 0.8(4) . . . . ?
C62 C63 C64 C65 1.2(4) . . . . ?
C62 C63 C64 C64A -178.8(3) . . . . ?
C66 C65 C64 C63 -1.5(5) . . . . ?
C66 C65 C64 C64A 178.5(3) . . . . ?
C51 P2 C71 C76 -99.8(2) . . . . ?
C61 P2 C71 C76 150.00(19) . . . . ?
Pt1 P2 C71 C76 24.5(2) . . . . ?
C51 P2 C71 C72 77.4(2) . . . . ?
C61 P2 C71 C72 -32.8(2) . . . . ?
Pt1 P2 C71 C72 -158.27(19) . . . . ?
C76 C71 C72 C73 -0.5(4) . . . . ?
P2 C71 C72 C73 -177.7(2) . . . . ?
C71 C72 C73 C74 1.1(4) . . . . ?
C72 C73 C74 C75 -0.8(4) . . . . ?
C72 C73 C74 C74A 179.5(3) . . . . ?
C73 C74 C75 C76 0.0(4) . . . . ?
C74A C74 C75 C76 179.8(3) . . . . ?
C72 C71 C76 C75 -0.3(4) . . . . ?
P2 C71 C76 C75 177.1(2) . . . . ?
C74 C75 C76 C71 0.5(4) . . . . ?
C86 C81 C82 C83 4.3(9) . . . . ?
C81 C82 C83 C84 -5.1(9) . . . . ?
C82 C83 C84 C85 1.9(9) . . . . ?
C83 C84 C85 C86 2.2(8) . . . . ?
C82 C81 C86 C85 -0.4(9) . . . . ?
C84 C85 C86 C81 -3.0(8) . . . . ?
C96 C91 C92 C93 1.2(8) . . . . ?
C91 C92 C93 C94 -0.8(8) . . . . ?
C92 C93 C94 C95 -1.5(7) . . . . ?
C92 C91 C96 C95 0.7(7) . . . . ?
C106 C101 C102 C103 -0.5(8) . . . . ?
C101 C102 C103 C104 1.7(7) . . . . ?
C102 C103 C104 C105 -1.4(7) . . . . ?
C103 C104 C105 C106 -0.1(7) . . . . ?
C102 C101 C106 C105 -1.0(8) . . . . ?
C104 C105 C106 C101 1.3(8) . . . . ?
C116 C111 C112 C113 0.9(7) . . . . ?
C111 C112 C113 C114 0.2(6) . . . . ?
C112 C113 C114 C115 -0.8(6) . . . . ?
C113 C114 C115 C116 0.4(6) . . . . ?
C112 C111 C116 C115 -1.3(7) . . . . ?
C114 C115 C116 C111 0.6(7) . . . . ?
C123 C121 C122 C123 0.6(7) 2_656 . . . ?
C121 C122 C123 C121 -0.6(7) . . . 2_656 ?
C133 C131 C132 C133 1.1(7) 2_755 . . . ?
C131 C132 C133 C131 -1.1(7) . . . 2_755 ?
C51 C56 C55 C54 0.5(4) . . . . ?
C53 C54 C55 C56 -0.6(4) . . . . ?
C54A C54 C55 C56 179.0(3) . . . . ?
C64 C65 C66 C61 -0.3(4) . . . . ?
C62 C61 C66 C65 2.3(4) . . . . ?
P2 C61 C66 C65 -174.9(2) . . . . ?
C93 C94 C95 C96 3.4(7) . . . . ?
C91 C96 C95 C94 -2.9(7) . . . . ?
