#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:42:06 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128936.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_7128936
loop_
_publ_author_name
'He, Fengkai'
'Gourlaouen, Christophe'
'Pang, Huan'
'Braunstein, Pierre'
_publ_section_title
;
Imidazolium salts and [Pt(cod)2]: from NHC hydrido complexes
to the unprecedented olefinic tetrahedral cluster
[Pt4(\m-H)(cod)4]BF4.
;
_journal_issue 78
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first 10039
_journal_page_last 10042
_journal_paper_doi 10.1039/d1cc03673d
_journal_volume 57
_journal_year 2021
_chemical_formula_moiety 'C32 H51 Pt4, B F4'
_chemical_formula_sum 'C32 H51 B F4 Pt4'
_chemical_formula_weight 1302.90
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2018/3
_audit_update_record
;
2021-06-29 deposited with the CCDC. 2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 132.571(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 21.3229(16)
_cell_length_b 12.7436(12)
_cell_length_c 15.3117(14)
_cell_measurement_reflns_used 2945
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 2568
_cell_measurement_theta_min 2.64
_cell_volume 3064.1(5)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'Bruker APEX2'
_computing_data_reduction 'Bruker SAINT'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature 173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0938
_diffrn_reflns_av_unetI/netI 0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 19035
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.226
_diffrn_reflns_theta_min 1.806
_exptl_absorpt_coefficient_mu 18.252
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.5452
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details sadabs
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 2.824
_exptl_crystal_density_meas ?
_exptl_crystal_description plate
_exptl_crystal_F_000 2384
_exptl_crystal_size_max 0.100
_exptl_crystal_size_mid 0.090
_exptl_crystal_size_min 0.050
_refine_diff_density_max 5.517
_refine_diff_density_min -4.134
_refine_diff_density_rms 0.520
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.030
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 171
_refine_ls_number_reflns 4407
_refine_ls_number_restraints 38
_refine_ls_restrained_S_all 1.030
_refine_ls_R_factor_all 0.0908
_refine_ls_R_factor_gt 0.0637
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+480.4675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1554
_refine_ls_wR_factor_ref 0.1711
_reflns_Friedel_coverage 0.000
_reflns_number_gt 3319
_reflns_number_total 4407
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1cc03673d2.cif
_cod_data_source_block e4806a_a
_cod_depositor_comments
;
The following automatic conversions were performed:
data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.
Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas
Adding full bibliography for 7128934--7128937.cif.
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 7128936
_shelx_shelxl_version_number 2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.263
_shelx_estimated_absorpt_t_max 0.462
_shelx_res_file
;
TITL e4806a_a.res in C2/c
e4806a_a.res
created by SHELXL-2018/3 at 15:55:09 on 09-Dec-2020
CELL 0.71073 21.3229 12.7436 15.3117 90.000 132.571 90.000
ZERR 4.000 0.0016 0.0012 0.0014 0.000 0.003 0.000
LATT 7
SYMM -X, Y, 1/2-Z
SFAC C H Pt B F
UNIT 128 204 16 4 16
OMIT 1 7 0
OMIT -1 7 2
OMIT 1 5 1
OMIT -1 5 1
L.S. 2
ACTA
BOND $H
FMAP 2
PLAN 5
EADP B1 F1 F2 F3 F4
SIZE 0.10 0.09 0.05
EADP C2 C3
EADP C9 C10
TWIN -1 0 0 0 -1 0 1 0 1
BIND H5 H9
DFIX 1.34 0.02 B1 F4
DFIX 3.74 0.02 C5 C9
SIMU 0.04 C3 C4
SIMU 0.04 C10 C9
SIMU 0.04 B1 F3
SIMU 0.04 B1 F1
SIMU 0.04 B1 F2
SIMU 0.04 F4 B1
TEMP -153.150
WGHT 0.049100 480.467468
BASF 0.02795
FVAR 0.10938
PT1 3 0.510137 0.310760 0.176983 11.00000 0.01751 0.00973 =
0.01671 -0.00121 0.01177 -0.00146
PT2 3 0.588093 0.466966 0.324884 11.00000 0.01404 0.01026 =
0.01668 -0.00148 0.00907 -0.00073
C1 1 0.421952 0.183378 0.056884 11.00000 0.03077 0.01266 =
0.02378 -0.01058 0.01740 -0.01413
AFIX 43
H1 2 0.396819 0.186579 0.089580 11.00000 -1.20000
AFIX 0
C2 1 0.504952 0.147799 0.129478 11.00000 0.03342 0.01929 =
0.03373 -0.01107 0.02561 -0.00664
AFIX 43
H2 2 0.534551 0.134996 0.210414 11.00000 -1.20000
AFIX 0
C3 1 0.552009 0.127798 0.089145 11.00000 0.03342 0.01929 =
0.03373 -0.01107 0.02561 -0.00664
AFIX 23
H3A 2 0.510190 0.109219 0.003900 11.00000 -1.20000
H3B 2 0.590432 0.066957 0.133318 11.00000 -1.20000
AFIX 0
C4 1 0.604528 0.221969 0.107490 11.00000 0.03093 0.02973 =
0.03339 0.01290 0.02484 0.00920
AFIX 23
H4A 2 0.661250 0.219940 0.189099 11.00000 -1.20000
H4B 2 0.613074 0.216787 0.051628 11.00000 -1.20000
AFIX 0
C5 1 0.562785 0.323236 0.088732 11.00000 0.02886 0.02771 =
0.03443 -0.00099 0.02671 0.00164
AFIX 43
H5 2 0.601208 0.375870 0.144365 11.00000 -1.20000
AFIX 0
C6 1 0.482713 0.354907 0.009980 11.00000 0.03702 0.01669 =
0.02459 -0.00517 0.02577 -0.00679
AFIX 43
H6 2 0.467186 0.422144 0.016900 11.00000 -1.20000
AFIX 0
C7 1 0.416883 0.283597 -0.090125 11.00000 0.03886 0.03347 =
0.02139 -0.01092 0.01988 -0.00944
AFIX 23
H7A 2 0.445091 0.236052 -0.105714 11.00000 -1.20000
H7B 2 0.375413 0.326644 -0.162180 11.00000 -1.20000
AFIX 0
C8 1 0.368441 0.217394 -0.069901 11.00000 0.02572 0.03112 =
0.02772 -0.00060 0.01584 0.00757
AFIX 23
H8A 2 0.319245 0.258220 -0.094331 11.00000 -1.20000
H8B 2 0.345927 0.154287 -0.120923 11.00000 -1.20000
AFIX 0
C9 1 0.713678 0.435646 0.383357 11.00000 0.01413 0.03303 =
0.02579 0.00247 0.01205 0.00776
AFIX 43
H9 2 0.681033 0.399266 0.310037 11.00000 -1.20000
AFIX 0
C10 1 0.711507 0.387656 0.463462 11.00000 0.01413 0.03303 =
0.02579 0.00247 0.01205 0.00776
AFIX 43
H10 2 0.679983 0.325214 0.443930 11.00000 -1.20000
AFIX 0
C11 1 0.762742 0.441191 0.584592 11.00000 0.02766 0.02799 =
0.02237 0.01107 0.01287 0.00569
AFIX 23
H11A 2 0.786032 0.386539 0.645788 11.00000 -1.20000
H11B 2 0.811493 0.478764 0.604007 11.00000 -1.20000
AFIX 0
C12 1 0.711109 0.518500 0.590020 11.00000 0.03568 0.04094 =
0.02260 -0.01780 0.01925 -0.01061
AFIX 23
H12A 2 0.750847 0.568187 0.655909 11.00000 -1.20000
H12B 2 0.681431 0.479284 0.608845 11.00000 -1.20000
AFIX 0
C13 1 0.646182 0.580450 0.478380 11.00000 0.02701 0.01035 =
0.03554 -0.00504 0.01889 -0.00658
AFIX 43
H13 2 0.592141 0.590809 0.453991 11.00000 -1.20000
AFIX 0
C14 1 0.658579 0.623256 0.408823 11.00000 0.02904 0.00612 =
0.02553 -0.00113 0.01412 0.00277
AFIX 43
H14 2 0.611207 0.655561 0.336512 11.00000 -1.20000
AFIX 0
C15 1 0.741987 0.622546 0.439185 11.00000 0.02897 0.01547 =
0.02884 0.00446 0.01699 0.00236
AFIX 23
H15A 2 0.788968 0.622695 0.526561 11.00000 -1.20000
H15B 2 0.746527 0.687806 0.408695 11.00000 -1.20000
AFIX 0
C16 1 0.753622 0.526011 0.387575 11.00000 0.01029 0.04170 =
0.03037 0.00041 0.01567 -0.00157
AFIX 23
H16A 2 0.729157 0.542928 0.306624 11.00000 -1.20000
H16B 2 0.815135 0.511898 0.437600 11.00000 -1.20000
AFIX 0
F3 5 0.940471 0.551360 0.666190 10.50000 0.05359 0.03440 =
0.07720 0.02658 0.02419 0.00925
F1 5 0.954443 0.619693 0.642265 10.50000 0.05359 0.03440 =
0.07720 0.02658 0.02419 0.00925
F2 5 0.991108 0.716765 0.705987 10.50000 0.05359 0.03440 =
0.07720 0.02658 0.02419 0.00925
B1 4 1.000000 0.611451 0.750000 10.50000 0.05359 0.03440 =
0.07720 0.02658 0.02419 0.00925
F4 5 0.935790 0.593517 0.750312 10.50000 0.05359 0.03440 =
0.07720 0.02658 0.02419 0.00925
HKLF 4
REM e4806a_a.res in C2/c
REM wR2 = 0.171090, GooF = S = 1.02982, Restrained GooF = 1.03012 for all data
REM R1 = 0.063746 for 3319 Fo > 4sig(Fo) and 0.090816 for all 4407 data
REM 171 parameters refined using 38 restraints
END
WGHT 0.0448 398.5057
REM Highest difference peak 5.517, deepest hole -4.134, 1-sigma level 0.520
Q1 1 0.5566 0.3101 0.1787 11.00000 0.05 5.52
Q2 1 0.5403 0.4668 0.3210 11.00000 0.05 5.15
Q3 1 0.4629 0.3169 0.1676 11.00000 0.05 4.68
Q4 1 0.6372 0.4722 0.3314 11.00000 0.05 4.00
Q5 1 0.5921 0.4081 0.3285 11.00000 0.05 3.57
;
_shelx_res_checksum 65518
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.51014(4) 0.31076(5) 0.17698(5) 0.01448(16) Uani 1 1 d . . . . .
Pt2 Pt 0.58809(4) 0.46697(5) 0.32488(5) 0.01476(16) Uani 1 1 d . . . . .
C1 C 0.4220(12) 0.1834(14) 0.0569(15) 0.023(4) Uani 1 1 d . . . . .
H1 H 0.396819 0.186579 0.089580 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5050(13) 0.1478(16) 0.1295(17) 0.026(3) Uani 1 1 d . . . . .
H2 H 0.534551 0.134996 0.210414 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5520(13) 0.1278(16) 0.0891(17) 0.026(3) Uani 1 1 d . U . . .
H3A H 0.510190 0.109219 0.003900 0.032 Uiso 1 1 calc R U . . .
H3B H 0.590432 0.066957 0.133318 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6045(13) 0.2220(17) 0.1075(18) 0.029(4) Uani 1 1 d . U . . .
H4A H 0.661250 0.219940 0.189099 0.035 Uiso 1 1 calc R U . . .
H4B H 0.613074 0.216787 0.051628 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5628(11) 0.3232(16) 0.0887(14) 0.026(4) Uani 1 1 d D . . . .
H5 H 0.601208 0.375870 0.144365 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4827(12) 0.3549(15) 0.0100(15) 0.022(4) Uani 1 1 d . . . . .
H6 H 0.467186 0.422144 0.016900 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4169(14) 0.2836(18) -0.0901(16) 0.032(5) Uani 1 1 d . . . . .
H7A H 0.445091 0.236052 -0.105714 0.038 Uiso 1 1 calc R U . . .
H7B H 0.375413 0.326644 -0.162180 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3684(13) 0.2174(17) -0.0699(17) 0.030(4) Uani 1 1 d . . . . .
H8A H 0.319245 0.258220 -0.094331 0.036 Uiso 1 1 calc R U . . .
H8B H 0.345927 0.154287 -0.120923 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7137(10) 0.4356(16) 0.3834(14) 0.026(3) Uani 1 1 d D U . . .
H9 H 0.681033 0.399266 0.310037 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7115(11) 0.3877(17) 0.4635(15) 0.026(3) Uani 1 1 d . U . . .
H10 H 0.679983 0.325214 0.443930 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7627(13) 0.4412(17) 0.5846(16) 0.029(4) Uani 1 1 d . . . . .
H11A H 0.786032 0.386539 0.645788 0.035 Uiso 1 1 calc R U . . .
H11B H 0.811493 0.478764 0.604007 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7111(13) 0.5185(19) 0.5900(16) 0.033(5) Uani 1 1 d . . . . .
H12A H 0.750847 0.568187 0.655909 0.040 Uiso 1 1 calc R U . . .
H12B H 0.681431 0.479284 0.608845 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6462(13) 0.5804(15) 0.4784(17) 0.026(4) Uani 1 1 d . . . . .
H13 H 0.592141 0.590809 0.453991 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6586(12) 0.6233(14) 0.4088(15) 0.024(4) Uani 1 1 d . . . . .
H14 H 0.611207 0.655561 0.336512 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7420(12) 0.6225(16) 0.4392(16) 0.027(4) Uani 1 1 d . . . . .
H15A H 0.788968 0.622695 0.526561 0.032 Uiso 1 1 calc R U . . .
H15B H 0.746527 0.687806 0.408695 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7536(11) 0.5260(17) 0.3876(16) 0.026(4) Uani 1 1 d . . . . .
H16A H 0.729157 0.542928 0.306624 0.031 Uiso 1 1 calc R U . . .
H16B H 0.815135 0.511898 0.437600 0.031 Uiso 1 1 calc R U . . .
F3 F 0.940(2) 0.551(3) 0.666(3) 0.072(5) Uani 0.5 1 d . U P . .
F1 F 0.954(2) 0.620(3) 0.642(3) 0.072(5) Uani 0.5 1 d . U P . .
F2 F 0.991(2) 0.717(2) 0.706(3) 0.072(5) Uani 0.5 1 d . U P . .
B1 B 1.000000 0.611(4) 0.750000 0.072(5) Uani 1 2 d DS TU P . .
F4 F 0.9358(16) 0.594(3) 0.750(3) 0.072(5) Uani 0.5 1 d D U P . .
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 0.0175(3) 0.0097(3) 0.0167(3) -0.0012(2) 0.0118(2) -0.0015(2)
Pt2 0.0140(3) 0.0103(3) 0.0167(3) -0.0015(2) 0.0091(2) -0.0007(2)
C1 0.031(10) 0.013(9) 0.024(8) -0.011(7) 0.017(7) -0.014(7)
C2 0.033(7) 0.019(7) 0.034(6) -0.011(5) 0.026(6) -0.007(6)
C3 0.033(7) 0.019(7) 0.034(6) -0.011(5) 0.026(6) -0.007(6)
C4 0.031(10) 0.030(11) 0.033(9) 0.013(8) 0.025(8) 0.009(8)
C5 0.029(10) 0.028(11) 0.034(9) -0.001(8) 0.027(8) 0.002(8)
C6 0.037(10) 0.017(9) 0.025(8) -0.005(7) 0.026(8) -0.007(8)
C7 0.039(11) 0.033(12) 0.021(8) -0.011(8) 0.020(8) -0.009(9)
C8 0.026(10) 0.031(12) 0.028(9) -0.001(8) 0.016(8) 0.008(9)
C9 0.014(6) 0.033(8) 0.026(6) 0.002(5) 0.012(5) 0.008(5)
C10 0.014(6) 0.033(8) 0.026(6) 0.002(5) 0.012(5) 0.008(5)
C11 0.028(10) 0.028(11) 0.022(8) 0.011(7) 0.013(8) 0.006(8)
C12 0.036(11) 0.041(13) 0.023(8) -0.018(8) 0.019(8) -0.011(10)
C13 0.027(10) 0.010(9) 0.036(9) -0.005(7) 0.019(8) -0.007(7)
C14 0.029(9) 0.006(8) 0.026(8) -0.001(6) 0.014(7) 0.003(7)
C15 0.029(10) 0.015(9) 0.029(9) 0.004(7) 0.017(8) 0.002(8)
C16 0.010(8) 0.042(13) 0.030(8) 0.000(8) 0.016(7) -0.002(8)
F3 0.054(8) 0.034(8) 0.077(9) 0.027(7) 0.024(8) 0.009(7)
F1 0.054(8) 0.034(8) 0.077(9) 0.027(7) 0.024(8) 0.009(7)
F2 0.054(8) 0.034(8) 0.077(9) 0.027(7) 0.024(8) 0.009(7)
B1 0.054(8) 0.034(8) 0.077(9) 0.027(7) 0.024(8) 0.009(7)
F4 0.054(8) 0.034(8) 0.077(9) 0.027(7) 0.024(8) 0.009(7)
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'
B B 0.0013 0.0007 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 C1 36.7(7) . . ?
C2 Pt1 C5 78.6(7) . . ?
C1 Pt1 C5 92.4(7) . . ?
C2 Pt1 C6 86.8(7) . . ?
C1 Pt1 C6 79.6(6) . . ?
C5 Pt1 C6 33.8(7) . . ?
C2 Pt1 Pt1 107.0(5) . 2_655 ?
C1 Pt1 Pt1 100.2(5) . 2_655 ?
C5 Pt1 Pt1 165.2(4) . 2_655 ?
C6 Pt1 Pt1 156.8(5) . 2_655 ?
C2 Pt1 Pt2 151.5(5) . . ?
C1 Pt1 Pt2 166.1(5) . . ?
C5 Pt1 Pt2 100.5(5) . . ?
C6 Pt1 Pt2 108.4(5) . . ?
Pt1 Pt1 Pt2 67.90(2) 2_655 . ?
C2 Pt1 Pt2 141.7(5) . 2_655 ?
C1 Pt1 Pt2 107.2(5) . 2_655 ?
C5 Pt1 Pt2 126.5(5) . 2_655 ?
C6 Pt1 Pt2 100.7(5) . 2_655 ?
Pt1 Pt1 Pt2 56.90(2) 2_655 2_655 ?
Pt2 Pt1 Pt2 60.72(3) . 2_655 ?
C9 Pt2 C10 36.9(7) . . ?
C9 Pt2 C13 91.9(7) . . ?
C10 Pt2 C13 80.6(7) . . ?
C9 Pt2 C14 77.0(7) . . ?
C10 Pt2 C14 87.5(7) . . ?
C13 Pt2 C14 34.9(7) . . ?
C9 Pt2 Pt1 95.7(5) . . ?
C10 Pt2 Pt1 97.5(5) . . ?
C13 Pt2 Pt1 164.5(5) . . ?
C14 Pt2 Pt1 160.6(5) . . ?
C9 Pt2 Pt2 157.7(4) . 2_655 ?
C10 Pt2 Pt2 149.2(6) . 2_655 ?
C13 Pt2 Pt2 109.8(5) . 2_655 ?
C14 Pt2 Pt2 118.0(5) . 2_655 ?
Pt1 Pt2 Pt2 64.55(2) . 2_655 ?
C9 Pt2 Pt1 123.6(5) . 2_655 ?
C10 Pt2 Pt1 94.5(6) . 2_655 ?
C13 Pt2 Pt1 109.5(5) . 2_655 ?
C14 Pt2 Pt1 143.4(5) . 2_655 ?
Pt1 Pt2 Pt1 55.20(3) . 2_655 ?
Pt2 Pt2 Pt1 54.73(2) 2_655 2_655 ?
C2 C1 C8 125.0(18) . . ?
C2 C1 Pt1 70.5(10) . . ?
C8 C1 Pt1 109.8(13) . . ?
C2 C1 H1 117.5 . . ?
C8 C1 H1 117.5 . . ?
Pt1 C1 H1 89.7 . . ?
C1 C2 C3 124.6(17) . . ?
C1 C2 Pt1 72.8(11) . . ?
C3 C2 Pt1 113.5(13) . . ?
C1 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
Pt1 C2 H2 83.7 . . ?
C2 C3 C4 113.4(16) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 112.2(16) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 132.8(18) . . ?
C6 C5 Pt1 73.2(10) . . ?
C4 C5 Pt1 107.3(13) . . ?
C6 C5 H5 113.6 . . ?
C4 C5 H5 113.6 . . ?
Pt1 C5 H5 89.3 . . ?
C5 C6 C7 119.2(18) . . ?
C5 C6 Pt1 73.0(10) . . ?
C7 C6 Pt1 110.6(12) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
Pt1 C6 H6 86.8 . . ?
C6 C7 C8 115.1(15) . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C1 C8 C7 113.4(16) . . ?
C1 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C1 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C16 134.0(17) . . ?
C10 C9 Pt2 71.6(10) . . ?
C16 C9 Pt2 113.6(13) . . ?
C10 C9 H9 112.9 . . ?
C16 C9 H9 113.0 . . ?
Pt2 C9 H9 83.6 . . ?
C9 C10 C11 116.5(18) . . ?
C9 C10 Pt2 71.5(10) . . ?
C11 C10 Pt2 111.6(13) . . ?
C9 C10 H10 121.7 . . ?
C11 C10 H10 121.8 . . ?
Pt2 C10 H10 87.2 . . ?
C12 C11 C10 113.8(15) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 115.0(15) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 125.4(19) . . ?
C14 C13 Pt2 73.0(11) . . ?
C12 C13 Pt2 106.2(12) . . ?
C14 C13 H13 117.3 . . ?
C12 C13 H13 117.4 . . ?
Pt2 C13 H13 90.8 . . ?
C13 C14 C15 124.5(17) . . ?
C13 C14 Pt2 72.1(11) . . ?
C15 C14 Pt2 111.0(12) . . ?
C13 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
Pt2 C14 H14 86.9 . . ?
C14 C15 C16 113.9(16) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.7 . . ?
C9 C16 C15 111.6(15) . . ?
C9 C16 H16A 109.3 . . ?
C15 C16 H16A 109.4 . . ?
C9 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
F1 F3 B1 62(3) . . ?
F1 F3 F4 102(4) . . ?
B1 F3 F4 61(2) . . ?
F3 F1 B1 68(4) . . ?
F3 F1 F2 129(5) . . ?
B1 F1 F2 66(3) . . ?
F3 F1 F4 92(3) . 2_756 ?
B1 F1 F4 52.0(15) . 2_756 ?
F2 F1 F4 76(2) . 2_756 ?
F2 F2 F1 114(3) 2_756 . ?
F2 F2 B1 67.2(16) 2_756 . ?
F1 F2 B1 50.3(18) . . ?
F1 B1 F1 170(6) 2_756 . ?
F1 B1 F3 50(2) 2_756 2_756 ?
F1 B1 F3 138(4) . 2_756 ?
F1 B1 F3 138(4) 2_756 . ?
F1 B1 F3 50(2) . . ?
F3 B1 F3 107(5) 2_756 . ?
F1 B1 F4 84(2) 2_756 . ?
F1 B1 F4 98(2) . . ?
F3 B1 F4 102(3) 2_756 . ?
F3 B1 F4 66(3) . . ?
F1 B1 F4 98(2) 2_756 2_756 ?
F1 B1 F4 84(2) . 2_756 ?
F3 B1 F4 66(3) 2_756 2_756 ?
F3 B1 F4 102(3) . 2_756 ?
F4 B1 F4 161(5) . 2_756 ?
F1 B1 F2 106(4) 2_756 . ?
F1 B1 F2 64(3) . . ?
F3 B1 F2 138(3) 2_756 . ?
F3 B1 F2 111(2) . . ?
F4 B1 F2 109(3) . . ?
F4 B1 F2 88(3) 2_756 . ?
F1 B1 F2 64(3) 2_756 2_756 ?
F1 B1 F2 106(4) . 2_756 ?
F3 B1 F2 111(2) 2_756 2_756 ?
F3 B1 F2 138(3) . 2_756 ?
F4 B1 F2 88(3) . 2_756 ?
F4 B1 F2 109(3) 2_756 2_756 ?
F2 B1 F2 46(3) . 2_756 ?
B1 F4 F3 53(2) . . ?
B1 F4 F1 44.0(16) . 2_756 ?
F3 F4 F1 93(2) . 2_756 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2 2.178(19) . ?
Pt1 C1 2.208(16) . ?
Pt1 C5 2.272(17) . ?
Pt1 C6 2.275(16) . ?
Pt1 Pt1 2.5485(12) 2_655 ?
Pt1 Pt2 2.6002(9) . ?
Pt1 Pt2 2.8757(9) 2_655 ?
Pt2 C9 2.211(17) . ?
Pt2 C10 2.212(17) . ?
Pt2 C13 2.283(18) . ?
Pt2 C14 2.294(18) . ?
Pt2 Pt2 2.7777(13) 2_655 ?
C1 C2 1.38(3) . ?
C1 C8 1.50(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.51(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.53(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.48(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.32(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.49(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.52(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.40(3) . ?
C9 C16 1.41(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.54(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.52(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.50(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.37(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.50(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.57(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
F3 F1 1.06(4) . ?
F3 B1 1.28(5) . ?
F3 F4 1.46(5) . ?
F1 B1 1.23(4) . ?
F1 F2 1.44(5) . ?
F1 F4 1.76(4) 2_756 ?
F2 F2 1.13(7) 2_756 ?
F2 B1 1.46(5) . ?
B1 F4 1.391(18) . ?
B1 F4 1.391(18) 2_756 ?