# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011
data_global
_journal_name_full Chem.Commun.
_journal_coden_cambridge 0182
_journal_year ?
_journal_volume ?
_journal_page_first ?
_publ_contact_author_name 'Dr Michel Gagne'
_publ_contact_author_email mgagne@unc.edu
loop_
_publ_author_name
'Shubin Zhao'
R.Wang
J.Becker
M.Gagne
data_x1103019
_database_code_depnum_ccdc_archive 'CCDC 838071'
#TrackingRef '- compound 4.cif'
_audit_creation_date 2011-03-22
_audit_creation_method
;
Olex2 1.1
(compiled Feb 15 2011 20:38:53, GUI svn.r3494)
;
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_chemical_formula_moiety 'C46 H42 P3 Pt, C H2 Cl2, B F4'
_chemical_formula_sum 'C47 H44 B Cl2 F4 P3 Pt'
_chemical_formula_weight 1054.53
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_name_Hall '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
_cell_length_a 11.1844(1)
_cell_length_b 15.4199(2)
_cell_length_c 24.7809(3)
_cell_angle_alpha 90.00
_cell_angle_beta 91.93(1)
_cell_angle_gamma 90.00
_cell_volume 4271.35(8)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 9765
_cell_measurement_temperature 100.0
_cell_measurement_theta_max 71.80
_cell_measurement_theta_min 3.95
_exptl_absorpt_coefficient_mu 8.785
_exptl_absorpt_correction_T_max 0.4766
_exptl_absorpt_correction_T_min 0.1642
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0464 before and 0.0280 after correction.
The Ratio of minimum to maximum transmission is 0.34452370961.
The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour colourless
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.640
_exptl_crystal_density_meas .
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 2096
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.11
_exptl_special_details
;
?
;
_diffrn_reflns_av_R_equivalents 0.0182
_diffrn_reflns_av_unetI/netI 0.0147
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_number 36354
_diffrn_reflns_theta_full 70.07
_diffrn_reflns_theta_max 72.16
_diffrn_reflns_theta_min 1.78
_diffrn_ambient_temperature 100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_source 'sealed tube'
_diffrn_source_current 40.0
_diffrn_source_power 1.6
_diffrn_source_voltage 40.0
_diffrn_special_details ?
_diffrn_standards_number 0
_reflns_number_gt 8119
_reflns_number_total 8252
_reflns_threshold_expression >2sigma(I)
_computing_cell_refinement ?
_computing_data_collection ?
_computing_data_reduction 'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max 1.665
_refine_diff_density_min -1.347
_refine_diff_density_rms 0.088
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.080
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 524
_refine_ls_number_reflns 8252
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0245
_refine_ls_R_factor_gt 0.0241
_refine_ls_restrained_S_all 1.080
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+6.9439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0604
_refine_ls_wR_factor_ref 0.0607
_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.
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
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 0.654183(8) 0.224095(6) 0.104562(4) 0.01031(4) Uani 1 1 d . . .
P1 P 0.57649(5) 0.35921(4) 0.08475(2) 0.01221(12) Uani 1 1 d . . .
P2 P 0.45762(5) 0.18485(4) 0.09672(2) 0.01288(12) Uani 1 1 d . . .
P3 P 0.69372(5) 0.07932(4) 0.09439(2) 0.01137(12) Uani 1 1 d . . .
C1 C 0.8318(2) 0.26597(16) 0.10682(10) 0.0125(5) Uani 1 1 d . . .
C2 C 0.9093(2) 0.24910(18) 0.06487(11) 0.0162(5) Uani 1 1 d . . .
H2 H 0.8833 0.2115 0.0364 0.019 Uiso 1 1 calc R . .
C3 C 1.0237(2) 0.28561(18) 0.06336(11) 0.0177(5) Uani 1 1 d . . .
H3 H 1.0748 0.2713 0.0348 0.021 Uiso 1 1 calc R . .
C4 C 1.0623(2) 0.34245(18) 0.10342(11) 0.0181(5) Uani 1 1 d . . .
H4 H 1.1383 0.3697 0.1017 0.022 Uiso 1 1 calc R . .
C5 C 0.9888(2) 0.35916(18) 0.14605(11) 0.0175(5) Uani 1 1 d . . .
H5 H 1.0156 0.3972 0.1741 0.021 Uiso 1 1 calc R . .
C6 C 0.8753(2) 0.32096(17) 0.14853(10) 0.0135(5) Uani 1 1 d . . .
C7 C 0.8037(2) 0.33866(18) 0.19703(10) 0.0149(5) Uani 1 1 d . . .
C8 C 0.7889(2) 0.42360(18) 0.21601(11) 0.0178(5) Uani 1 1 d . . .
H8 H 0.8221 0.4708 0.1970 0.021 Uiso 1 1 calc R . .
C9 C 0.7262(2) 0.43920(19) 0.26244(11) 0.0204(5) Uani 1 1 d . . .
H9 H 0.7169 0.4970 0.2749 0.024 Uiso 1 1 calc R . .
C10 C 0.6771(2) 0.3711(2) 0.29060(11) 0.0209(6) Uani 1 1 d . . .
H10 H 0.6341 0.3822 0.3223 0.025 Uiso 1 1 calc R . .
C11 C 0.6911(3) 0.28649(19) 0.27234(11) 0.0205(6) Uani 1 1 d . . .
H11 H 0.6575 0.2396 0.2916 0.025 Uiso 1 1 calc R . .
C12 C 0.7541(2) 0.27051(17) 0.22598(11) 0.0169(5) Uani 1 1 d . . .
H12 H 0.7636 0.2126 0.2138 0.020 Uiso 1 1 calc R . .
C13 C 0.6767(2) 0.43543(18) 0.05462(11) 0.0169(5) Uani 1 1 d . . .
C14 C 0.7299(3) 0.4126(2) 0.00635(12) 0.0239(6) Uani 1 1 d . . .
H14 H 0.7065 0.3608 -0.0120 0.029 Uiso 1 1 calc R . .
C15 C 0.8170(3) 0.4656(2) -0.01464(13) 0.0297(7) Uani 1 1 d . . .
H15 H 0.8528 0.4506 -0.0476 0.036 Uiso 1 1 calc R . .
C16 C 0.8516(3) 0.5404(2) 0.01247(14) 0.0307(7) Uani 1 1 d . . .
H16 H 0.9126 0.5759 -0.0016 0.037 Uiso 1 1 calc R . .
C17 C 0.7985(3) 0.5640(2) 0.05965(14) 0.0292(7) Uani 1 1 d . . .
H17 H 0.8218 0.6160 0.0776 0.035 Uiso 1 1 calc R . .
C18 C 0.7106(2) 0.51139(19) 0.08098(12) 0.0214(6) Uani 1 1 d . . .
H18 H 0.6739 0.5275 0.1135 0.026 Uiso 1 1 calc R . .
C19 C 0.4910(2) 0.41707(17) 0.13430(10) 0.0149(5) Uani 1 1 d . . .
C20 C 0.4289(3) 0.49270(19) 0.12008(11) 0.0225(6) Uani 1 1 d . . .
H20 H 0.4385 0.5180 0.0856 0.027 Uiso 1 1 calc R . .
C21 C 0.3531(3) 0.5308(2) 0.15633(13) 0.0281(6) Uani 1 1 d . . .
H21 H 0.3109 0.5823 0.1466 0.034 Uiso 1 1 calc R . .
C22 C 0.3386(3) 0.4936(2) 0.20699(12) 0.0263(6) Uani 1 1 d . . .
H22 H 0.2855 0.5193 0.2315 0.032 Uiso 1 1 calc R . .
C23 C 0.4013(3) 0.4197(2) 0.22156(11) 0.0228(6) Uani 1 1 d . . .
H23 H 0.3923 0.3950 0.2563 0.027 Uiso 1 1 calc R . .
C24 C 0.4778(2) 0.38110(18) 0.18526(10) 0.0170(5) Uani 1 1 d . . .
H24 H 0.5210 0.3302 0.1954 0.020 Uiso 1 1 calc R . .
C25 C 0.4609(2) 0.33245(18) 0.03264(10) 0.0165(5) Uani 1 1 d . . .
H25A H 0.4167 0.3856 0.0217 0.020 Uiso 1 1 calc R . .
H25B H 0.4989 0.3084 0.0004 0.020 Uiso 1 1 calc R . .
C26 C 0.3738(2) 0.26545(17) 0.05553(11) 0.0168(5) Uani 1 1 d . . .
H26A H 0.3297 0.2359 0.0255 0.020 Uiso 1 1 calc R . .
H26B H 0.3149 0.2952 0.0780 0.020 Uiso 1 1 calc R . .
C27 C 0.3802(2) 0.17208(17) 0.15980(10) 0.0158(5) Uani 1 1 d . . .
C28 C 0.2567(2) 0.18433(18) 0.16276(12) 0.0208(6) Uani 1 1 d . . .
H28 H 0.2092 0.1936 0.1308 0.025 Uiso 1 1 calc R . .
C29 C 0.2037(3) 0.18294(19) 0.21263(13) 0.0254(6) Uani 1 1 d . . .
H29 H 0.1200 0.1923 0.2147 0.031 Uiso 1 1 calc R . .
C30 C 0.2722(3) 0.16803(19) 0.25955(12) 0.0261(6) Uani 1 1 d . . .
H30 H 0.2354 0.1679 0.2936 0.031 Uiso 1 1 calc R . .
C31 C 0.3940(3) 0.15337(19) 0.25679(12) 0.0240(6) Uani 1 1 d . . .
H31 H 0.4405 0.1415 0.2887 0.029 Uiso 1 1 calc R . .
C32 C 0.4480(2) 0.15605(18) 0.20717(11) 0.0197(5) Uani 1 1 d . . .
H32 H 0.5317 0.1469 0.2054 0.024 Uiso 1 1 calc R . .
C33 C 0.4538(2) 0.07930(17) 0.06322(11) 0.0162(5) Uani 1 1 d . . .
H33A H 0.3735 0.0529 0.0655 0.019 Uiso 1 1 calc R . .
H33B H 0.4724 0.0858 0.0246 0.019 Uiso 1 1 calc R . .
C34 C 0.5482(2) 0.02187(17) 0.09225(10) 0.0152(5) Uani 1 1 d . . .
H34A H 0.5558 -0.0338 0.0728 0.018 Uiso 1 1 calc R . .
H34B H 0.5235 0.0092 0.1294 0.018 Uiso 1 1 calc R . .
C35 C 0.7888(2) 0.01793(17) 0.14111(10) 0.0141(5) Uani 1 1 d . . .
C36 C 0.7644(3) -0.06882(19) 0.15158(11) 0.0216(6) Uani 1 1 d . . .
H36 H 0.6945 -0.0952 0.1362 0.026 Uiso 1 1 calc R . .
C37 C 0.8427(3) -0.1168(2) 0.18460(12) 0.0247(6) Uani 1 1 d . . .
H37 H 0.8261 -0.1760 0.1918 0.030 Uiso 1 1 calc R . .
C38 C 0.9449(2) -0.0785(2) 0.20708(11) 0.0210(6) Uani 1 1 d . . .
H38 H 0.9985 -0.1117 0.2293 0.025 Uiso 1 1 calc R . .
C39 C 0.9690(2) 0.00806(19) 0.19727(11) 0.0198(5) Uani 1 1 d . . .
H39 H 1.0388 0.0342 0.2129 0.024 Uiso 1 1 calc R . .
C40 C 0.8909(2) 0.05707(18) 0.16444(10) 0.0166(5) Uani 1 1 d . . .
H40 H 0.9070 0.1166 0.1580 0.020 Uiso 1 1 calc R . .
C41 C 0.7532(2) 0.05623(18) 0.02806(10) 0.0151(5) Uani 1 1 d . . .
C42 C 0.8263(2) -0.0152(2) 0.01934(11) 0.0208(6) Uani 1 1 d . . .
H42 H 0.8478 -0.0527 0.0485 0.025 Uiso 1 1 calc R . .
C43 C 0.8682(2) -0.0317(2) -0.03227(12) 0.0268(7) Uani 1 1 d . . .
H43 H 0.9183 -0.0803 -0.0381 0.032 Uiso 1 1 calc R . .
C44 C 0.8366(3) 0.0230(2) -0.07478(12) 0.0282(7) Uani 1 1 d . . .
H44 H 0.8656 0.0122 -0.1097 0.034 Uiso 1 1 calc R . .
C45 C 0.7624(3) 0.0937(2) -0.06628(11) 0.0260(6) Uani 1 1 d . . .
H45 H 0.7401 0.1307 -0.0956 0.031 Uiso 1 1 calc R . .
C46 C 0.7208(2) 0.11059(18) -0.01527(11) 0.0192(5) Uani 1 1 d . . .
H46 H 0.6702 0.1591 -0.0097 0.023 Uiso 1 1 calc R . .
Cl1 Cl 1.00599(12) 0.25508(9) 0.42004(4) 0.0655(4) Uani 1 1 d . . .
Cl2 Cl 0.95444(8) 0.14504(7) 0.32598(4) 0.0499(2) Uani 1 1 d . . .
C51 C 0.9068(3) 0.2342(2) 0.36515(16) 0.0377(8) Uani 1 1 d . . .
H51A H 0.9006 0.2865 0.3420 0.045 Uiso 1 1 calc R . .
H51B H 0.8263 0.2218 0.3787 0.045 Uiso 1 1 calc R . .
F1 F 0.5968(2) 0.23438(14) 0.40462(9) 0.0426(5) Uani 1 1 d . . .
F2 F 0.4056(2) 0.18628(14) 0.39679(9) 0.0476(6) Uani 1 1 d . . .
F3 F 0.46120(16) 0.30497(13) 0.35027(7) 0.0304(4) Uani 1 1 d . . .
F4 F 0.44603(18) 0.31273(12) 0.44108(7) 0.0320(4) Uani 1 1 d . . .
B1 B 0.4759(3) 0.2590(2) 0.39780(13) 0.0225(6) Uani 1 1 d . . .
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 0.00891(6) 0.00983(6) 0.01218(6) -0.00071(3) 0.00007(4) -0.00136(3)
P1 0.0119(3) 0.0106(3) 0.0140(3) 0.0001(2) 0.0005(2) -0.0005(2)
P2 0.0094(3) 0.0128(3) 0.0164(3) -0.0010(2) -0.0001(2) -0.0017(2)
P3 0.0107(3) 0.0109(3) 0.0125(3) -0.0006(2) 0.0002(2) -0.0012(2)
C1 0.0089(11) 0.0111(12) 0.0174(12) 0.0038(9) -0.0010(9) -0.0029(9)
C2 0.0159(12) 0.0147(13) 0.0180(12) -0.0012(10) -0.0002(10) -0.0016(10)
C3 0.0147(12) 0.0197(14) 0.0189(13) 0.0029(10) 0.0043(10) 0.0004(10)
C4 0.0119(11) 0.0198(14) 0.0226(13) 0.0032(11) -0.0002(10) -0.0040(10)
C5 0.0160(12) 0.0192(13) 0.0172(12) -0.0019(10) -0.0028(10) -0.0030(10)
C6 0.0117(11) 0.0133(12) 0.0153(11) 0.0023(9) -0.0012(9) 0.0002(9)
C7 0.0114(11) 0.0190(13) 0.0143(11) -0.0002(10) -0.0034(9) -0.0019(10)
C8 0.0156(12) 0.0176(13) 0.0201(13) -0.0011(10) -0.0020(10) -0.0031(10)
C9 0.0185(12) 0.0201(14) 0.0224(13) -0.0064(11) -0.0031(10) 0.0004(11)
C10 0.0181(12) 0.0298(16) 0.0147(12) -0.0040(11) 0.0006(10) -0.0003(11)
C11 0.0223(14) 0.0237(15) 0.0154(13) 0.0040(10) -0.0005(11) -0.0039(11)
C12 0.0169(13) 0.0164(14) 0.0173(13) -0.0001(9) -0.0027(10) -0.0008(10)
C13 0.0135(11) 0.0156(13) 0.0215(13) 0.0045(10) -0.0011(10) -0.0010(10)
C14 0.0243(14) 0.0247(15) 0.0228(14) 0.0014(11) 0.0029(11) -0.0033(12)
C15 0.0242(14) 0.0384(19) 0.0268(15) 0.0105(13) 0.0070(12) -0.0023(13)
C16 0.0198(13) 0.0290(17) 0.0431(18) 0.0183(14) 0.0016(12) -0.0061(12)
C17 0.0261(15) 0.0193(15) 0.0420(18) 0.0044(13) -0.0022(13) -0.0083(12)
C18 0.0204(13) 0.0172(14) 0.0265(14) 0.0013(11) 0.0012(11) -0.0026(11)
C19 0.0123(11) 0.0150(13) 0.0174(12) -0.0032(10) -0.0001(9) -0.0008(9)
C20 0.0237(14) 0.0218(15) 0.0222(13) 0.0025(11) 0.0012(11) 0.0048(11)
C21 0.0285(15) 0.0224(15) 0.0335(16) -0.0008(12) 0.0016(12) 0.0112(12)
C22 0.0226(14) 0.0292(17) 0.0274(15) -0.0078(12) 0.0055(11) 0.0055(12)
C23 0.0220(13) 0.0286(16) 0.0181(13) -0.0030(11) 0.0037(10) -0.0006(12)
C24 0.0171(12) 0.0148(13) 0.0189(12) -0.0008(10) -0.0015(10) 0.0001(10)
C25 0.0143(11) 0.0192(13) 0.0161(12) 0.0007(10) -0.0019(9) -0.0007(10)
C26 0.0132(12) 0.0161(13) 0.0209(13) 0.0010(10) -0.0020(10) -0.0001(10)
C27 0.0156(12) 0.0123(12) 0.0196(12) -0.0013(10) 0.0029(10) -0.0021(10)
C28 0.0168(13) 0.0161(14) 0.0297(14) 0.0021(11) 0.0033(11) -0.0015(10)
C29 0.0211(13) 0.0179(14) 0.0382(16) 0.0009(12) 0.0128(12) 0.0012(11)
C30 0.0363(16) 0.0160(14) 0.0271(15) -0.0022(11) 0.0159(12) -0.0014(12)
C31 0.0304(15) 0.0216(15) 0.0201(13) -0.0017(11) 0.0021(11) -0.0033(12)
C32 0.0188(13) 0.0181(14) 0.0223(13) -0.0012(11) 0.0013(10) -0.0035(10)
C33 0.0113(11) 0.0168(13) 0.0205(12) -0.0041(10) -0.0016(9) -0.0025(10)
C34 0.0132(11) 0.0143(12) 0.0182(12) -0.0024(10) 0.0008(9) -0.0040(10)
C35 0.0147(11) 0.0148(13) 0.0127(11) 0.0009(9) 0.0014(9) 0.0013(10)
C36 0.0217(13) 0.0181(14) 0.0246(14) 0.0037(11) -0.0027(11) -0.0050(11)
C37 0.0288(15) 0.0189(14) 0.0264(14) 0.0083(11) 0.0004(12) -0.0013(12)
C38 0.0214(13) 0.0252(15) 0.0163(12) 0.0054(11) -0.0002(10) 0.0061(11)
C39 0.0163(12) 0.0241(15) 0.0186(12) -0.0021(11) -0.0037(10) 0.0024(11)
C40 0.0167(12) 0.0149(13) 0.0182(12) -0.0006(10) -0.0003(10) 0.0014(10)
C41 0.0126(11) 0.0184(13) 0.0142(12) -0.0030(10) 0.0003(9) -0.0046(10)
C42 0.0143(12) 0.0261(15) 0.0221(13) -0.0058(11) 0.0004(10) -0.0012(11)
C43 0.0146(12) 0.0362(18) 0.0299(15) -0.0156(13) 0.0045(11) -0.0014(12)
C44 0.0234(14) 0.0415(19) 0.0201(13) -0.0129(13) 0.0092(11) -0.0151(13)
C45 0.0334(16) 0.0285(16) 0.0163(13) 0.0006(11) 0.0015(11) -0.0177(13)
C46 0.0228(13) 0.0169(13) 0.0179(13) -0.0025(10) -0.0006(10) -0.0062(10)
Cl1 0.0833(8) 0.0728(7) 0.0389(5) -0.0133(5) -0.0203(5) 0.0513(7)
Cl2 0.0382(4) 0.0530(6) 0.0584(6) -0.0174(5) 0.0030(4) 0.0073(4)
C51 0.0363(19) 0.034(2) 0.042(2) 0.0019(15) 0.0040(15) 0.0066(15)
F1 0.0428(12) 0.0402(12) 0.0438(12) -0.0052(9) -0.0121(9) 0.0198(9)
F2 0.0679(15) 0.0298(11) 0.0460(12) -0.0090(9) 0.0132(10) -0.0228(11)
F3 0.0326(9) 0.0357(11) 0.0235(8) 0.0103(8) 0.0084(7) 0.0112(8)
F4 0.0557(12) 0.0195(9) 0.0210(8) -0.0012(7) 0.0042(8) 0.0044(8)
B1 0.0328(17) 0.0156(15) 0.0188(15) 0.0012(12) -0.0011(13) 0.0005(13)
_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 P1 2.3040(6) . ?
Pt1 P2 2.2822(6) . ?
Pt1 P3 2.2913(6) . ?
Pt1 C1 2.088(2) . ?
P1 C13 1.803(3) . ?
P1 C19 1.816(3) . ?
P1 C25 1.843(3) . ?
P2 C26 1.844(3) . ?
P2 C27 1.823(3) . ?
P2 C33 1.827(3) . ?
P3 C34 1.852(2) . ?
P3 C35 1.813(3) . ?
P3 C41 1.829(3) . ?
C1 C2 1.400(4) . ?
C1 C6 1.411(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(4) . ?
C6 C7 1.492(3) . ?
C7 C8 1.403(4) . ?
C7 C12 1.398(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(4) . ?
C13 C18 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(4) . ?
C19 C24 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.541(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.399(4) . ?
C27 C32 1.398(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.538(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.391(4) . ?
C35 C40 1.399(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(4) . ?
C41 C46 1.400(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(4) . ?
C46 H46 0.9500 . ?
Cl1 C51 1.756(4) . ?
Cl2 C51 1.775(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
F1 B1 1.409(4) . ?
F2 B1 1.368(4) . ?
F3 B1 1.380(4) . ?
F4 B1 1.405(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
P2 Pt1 P1 82.32(2) . . ?
P2 Pt1 P3 85.48(2) . . ?
P3 Pt1 P1 158.49(2) . . ?
C1 Pt1 P1 94.45(7) . . ?
C1 Pt1 P2 175.76(7) . . ?
C1 Pt1 P3 96.74(7) . . ?
C13 P1 Pt1 116.25(9) . . ?
C13 P1 C19 107.98(12) . . ?
C13 P1 C25 106.68(12) . . ?
C19 P1 Pt1 120.24(9) . . ?
C19 P1 C25 102.17(12) . . ?
C25 P1 Pt1 101.39(9) . . ?
C26 P2 Pt1 109.79(9) . . ?
C27 P2 Pt1 116.07(9) . . ?
C27 P2 C26 107.48(12) . . ?
C27 P2 C33 106.80(12) . . ?
C33 P2 Pt1 106.40(8) . . ?
C33 P2 C26 110.21(12) . . ?
C34 P3 Pt1 107.25(9) . . ?
C35 P3 Pt1 123.36(9) . . ?
C35 P3 C34 105.34(12) . . ?
C35 P3 C41 104.43(12) . . ?
C41 P3 Pt1 111.47(9) . . ?
C41 P3 C34 103.12(11) . . ?
C2 C1 Pt1 122.34(19) . . ?
C2 C1 C6 116.6(2) . . ?
C6 C1 Pt1 120.68(18) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.2(2) . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C7 118.0(2) . . ?
C8 C7 C6 120.9(2) . . ?
C12 C7 C6 120.6(2) . . ?
C12 C7 C8 118.5(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P1 118.5(2) . . ?
C18 C13 P1 121.3(2) . . ?
C18 C13 C14 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.9(3) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 P1 120.6(2) . . ?
C24 C19 P1 119.5(2) . . ?
C24 C19 C20 119.7(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.1(3) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
P1 C25 H25A 109.8 . . ?
P1 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 P1 109.22(18) . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
P2 C26 H26A 109.7 . . ?
P2 C26 H26B 109.7 . . ?
C25 C26 P2 109.88(18) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 P2 121.9(2) . . ?
C32 C27 P2 118.68(19) . . ?
C32 C27 C28 119.2(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.7(3) . . ?
C31 C32 H32 119.7 . . ?
P2 C33 H33A 110.3 . . ?
P2 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 P2 107.18(17) . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
P3 C34 H34A 109.9 . . ?
P3 C34 H34B 109.9 . . ?
C33 C34 P3 109.05(17) . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 P3 120.4(2) . . ?
C36 C35 C40 120.0(2) . . ?
C40 C35 P3 119.5(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 120.2 . . ?
C39 C40 C35 119.5(3) . . ?
C39 C40 H40 120.2 . . ?
C42 C41 P3 121.8(2) . . ?
C42 C41 C46 119.5(2) . . ?
C46 C41 P3 118.7(2) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.1(3) . . ?
C45 C46 H46 120.0 . . ?
Cl1 C51 Cl2 111.8(2) . . ?
Cl1 C51 H51A 109.3 . . ?
Cl1 C51 H51B 109.3 . . ?
Cl2 C51 H51A 109.3 . . ?
Cl2 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
F2 B1 F1 109.3(3) . . ?
F2 B1 F3 110.7(3) . . ?
F2 B1 F4 110.3(3) . . ?
F3 B1 F1 109.1(3) . . ?
F3 B1 F4 108.9(3) . . ?
F4 B1 F1 108.6(3) . . ?
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
Pt1 P1 C13 C14 57.3(2) . . . . ?
Pt1 P1 C13 C18 -116.2(2) . . . . ?
Pt1 P1 C19 C20 -170.48(19) . . . . ?
Pt1 P1 C19 C24 3.2(2) . . . . ?
Pt1 P1 C25 C26 56.47(18) . . . . ?
Pt1 P2 C26 C25 5.8(2) . . . . ?
Pt1 P2 C27 C28 152.7(2) . . . . ?
Pt1 P2 C27 C32 -22.4(2) . . . . ?
Pt1 P2 C33 C34 47.88(18) . . . . ?
Pt1 P3 C34 C33 35.12(18) . . . . ?
Pt1 P3 C35 C36 146.11(19) . . . . ?
Pt1 P3 C35 C40 -37.3(2) . . . . ?
Pt1 P3 C41 C42 153.98(19) . . . . ?
Pt1 P3 C41 C46 -28.0(2) . . . . ?
Pt1 C1 C2 C3 172.3(2) . . . . ?
Pt1 C1 C6 C5 -170.75(19) . . . . ?
Pt1 C1 C6 C7 10.6(3) . . . . ?
P1 Pt1 P2 C26 22.23(10) . . . . ?
P1 Pt1 P2 C27 -99.87(10) . . . . ?
P1 Pt1 P2 C33 141.48(9) . . . . ?
P1 Pt1 P3 C34 -60.18(11) . . . . ?
P1 Pt1 P3 C35 177.41(10) . . . . ?
P1 Pt1 P3 C41 52.00(11) . . . . ?
P1 Pt1 C1 C2 -104.2(2) . . . . ?
P1 Pt1 C1 C6 68.9(2) . . . . ?
P1 C13 C14 C15 -173.1(2) . . . . ?
P1 C13 C18 C17 172.6(2) . . . . ?
P1 C19 C20 C21 172.6(2) . . . . ?
P1 C19 C24 C23 -172.6(2) . . . . ?
P1 C25 C26 P2 -40.0(2) . . . . ?
P2 Pt1 P1 C13 -155.26(10) . . . . ?
P2 Pt1 P1 C19 71.44(10) . . . . ?
P2 Pt1 P1 C25 -40.05(9) . . . . ?
P2 Pt1 P3 C34 -4.67(9) . . . . ?
P2 Pt1 P3 C35 -127.09(10) . . . . ?
P2 Pt1 P3 C41 107.50(9) . . . . ?
P2 C27 C28 C29 -173.2(2) . . . . ?
P2 C27 C32 C31 174.4(2) . . . . ?
P2 C33 C34 P3 -53.1(2) . . . . ?
P3 Pt1 P1 C13 -99.26(11) . . . . ?
P3 Pt1 P1 C19 127.44(10) . . . . ?
P3 Pt1 P1 C25 15.95(11) . . . . ?
P3 Pt1 P2 C26 -140.02(10) . . . . ?
P3 Pt1 P2 C27 97.88(10) . . . . ?
P3 Pt1 P2 C33 -20.77(9) . . . . ?
P3 Pt1 C1 C2 57.4(2) . . . . ?
P3 Pt1 C1 C6 -129.48(19) . . . . ?
P3 C35 C36 C37 175.5(2) . . . . ?
P3 C35 C40 C39 -175.3(2) . . . . ?
P3 C41 C42 C43 178.8(2) . . . . ?
P3 C41 C46 C45 -178.7(2) . . . . ?
C1 Pt1 P1 C13 21.99(12) . . . . ?
C1 Pt1 P1 C19 -111.31(12) . . . . ?
C1 Pt1 P1 C25 137.19(11) . . . . ?
C1 Pt1 P3 C34 178.95(11) . . . . ?
C1 Pt1 P3 C35 56.54(12) . . . . ?
C1 Pt1 P3 C41 -68.87(11) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C1 C6 C7 C8 -132.8(3) . . . . ?
C1 C6 C7 C12 50.0(3) . . . . ?
C2 C1 C6 C5 2.8(4) . . . . ?
C2 C1 C6 C7 -175.9(2) . . . . ?
C2 C3 C4 C5 3.1(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C7 177.1(2) . . . . ?
C5 C6 C7 C8 48.5(3) . . . . ?
C5 C6 C7 C12 -128.6(3) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C6 C7 C8 C9 -177.4(2) . . . . ?
C6 C7 C12 C11 177.6(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C7 C12 C11 0.4(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C12 C7 C8 C9 -0.2(4) . . . . ?
C13 P1 C19 C20 52.8(2) . . . . ?
C13 P1 C19 C24 -133.5(2) . . . . ?
C13 P1 C25 C26 178.57(18) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C13 C18 C17 -0.8(4) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C13 -0.1(4) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C19 P1 C13 C14 -164.1(2) . . . . ?
C19 P1 C13 C18 22.4(3) . . . . ?
C19 P1 C25 C26 -68.2(2) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C19 C24 C23 1.1(4) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
C24 C19 C20 C21 -1.0(4) . . . . ?
C25 P1 C13 C14 -54.9(2) . . . . ?
C25 P1 C13 C18 131.6(2) . . . . ?
C25 P1 C19 C20 -59.4(2) . . . . ?
C25 P1 C19 C24 114.3(2) . . . . ?
C26 P2 C27 C28 29.4(3) . . . . ?
C26 P2 C27 C32 -145.7(2) . . . . ?
C26 P2 C33 C34 166.86(17) . . . . ?
C27 P2 C26 C25 132.86(19) . . . . ?
C27 P2 C33 C34 -76.69(19) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C27 C32 C31 -0.8(4) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C30 C31 C32 C27 -1.0(4) . . . . ?
C32 C27 C28 C29 1.9(4) . . . . ?
C33 P2 C26 C25 -111.11(19) . . . . ?
C33 P2 C27 C28 -88.8(2) . . . . ?
C33 P2 C27 C32 96.1(2) . . . . ?
C34 P3 C35 C36 22.8(2) . . . . ?
C34 P3 C35 C40 -160.6(2) . . . . ?
C34 P3 C41 C42 -91.3(2) . . . . ?
C34 P3 C41 C46 86.7(2) . . . . ?
C35 P3 C34 C33 168.14(17) . . . . ?
C35 P3 C41 C42 18.6(2) . . . . ?
C35 P3 C41 C46 -163.4(2) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C36 C35 C40 C39 1.3(4) . . . . ?
C36 C37 C38 C39 0.7(4) . . . . ?
C37 C38 C39 C40 -0.4(4) . . . . ?
C38 C39 C40 C35 -0.6(4) . . . . ?
C40 C35 C36 C37 -1.0(4) . . . . ?
C41 P3 C34 C33 -82.64(19) . . . . ?
C41 P3 C35 C36 -85.4(2) . . . . ?
C41 P3 C35 C40 91.1(2) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C41 C46 C45 -0.7(4) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C41 -0.1(4) . . . . ?
C46 C41 C42 C43 0.8(4) . . . . ?
# Attachment '- compound 7.cif'
data_zsnew01a
_database_code_depnum_ccdc_archive 'CCDC 838072'
#TrackingRef '- compound 7.cif'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C49 H48 B F5 N O2 P3 Pt'
_chemical_formula_weight 1076.69
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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M C2/c
loop_
_symmetry_equiv_pos_as_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'
_cell_length_a 31.7695(19)
_cell_length_b 10.0332(6)
_cell_length_c 33.988(3)
_cell_angle_alpha 90.00
_cell_angle_beta 116.680(1)
_cell_angle_gamma 90.00
_cell_volume 9680.2(12)
_cell_formula_units_Z 8
_cell_measurement_temperature 180(2)
_cell_measurement_reflns_used 8080
_cell_measurement_theta_min 2.36
_cell_measurement_theta_max 27.22
_exptl_crystal_description prism
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.08
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.478
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 4304
_exptl_absorpt_coefficient_mu 3.056
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.5155
_exptl_absorpt_correction_T_max 0.7921
_exptl_absorpt_process_details 'SADABS (Bruker, 2008)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 180(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_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 18908
_diffrn_reflns_av_R_equivalents 0.0255
_diffrn_reflns_av_sigmaI/netI 0.0377
_diffrn_reflns_limit_h_min -35
_diffrn_reflns_limit_h_max 39
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -41
_diffrn_reflns_limit_l_max 41
_diffrn_reflns_theta_min 3.57
_diffrn_reflns_theta_max 26.00
_reflns_number_total 9401
_reflns_number_gt 8159
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'APEX2 (Bruker, 2010)'
_computing_cell_refinement 'SAINT (Bruker, 2009)'
_computing_data_reduction 'SAINT (Bruker, 2009)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material 'SHELXTL (Sheldrick, 2008)'
_publ_section_references
;
Bruker (2008). SADABS. Version 2008/1. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2008). XPREP. Version 2008/2. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2009). SAINT. Version 7.68A. Bruker AXS Inc., Madison,Wisconsin, USA.
Bruker (2010). APEX2. Version 2010.3-0. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_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.
Difference electron density maps revealed the presence of disordered
solvate molecules, acetonitrile and water, which were ultimately modeled
through the use of the SQUEEZE subroutine of the PLATON software suite.
(See Section _platon_squeeze_details for details!)
The triflate is disordered with 3 of its 4 florine atoms. It was thus
Modeled over three orientations with the occupancies refined to 0.62,
0.18 and 0.20. SHELX restraints:
EADP F3a F4a F5a F3b F4b F5b F3c F4c F5c
SADI B1 F2 B1 F3a B1 F3b B1 F3c B1 F4a B1 F4b B1 F4c B1 F5a B1 F5b B1 F5c
were applied to resolve the 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^)+(0.0310P)^2^+15.6600P] 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_extinction_coef ?
_refine_ls_number_reflns 9401
_refine_ls_number_parameters 514
_refine_ls_number_restraints 46
_refine_ls_R_factor_all 0.0374
_refine_ls_R_factor_gt 0.0302
_refine_ls_wR_factor_ref 0.0707
_refine_ls_wR_factor_gt 0.0685
_refine_ls_goodness_of_fit_ref 1.045
_refine_ls_restrained_S_all 1.051
_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 0.165800(5) 0.847154(13) 0.097737(4) 0.02386(5) Uani 1 1 d . . .
P1 P 0.18037(3) 0.98743(9) 0.04957(3) 0.0279(2) Uani 1 1 d . . .
P2 P 0.08598(3) 0.90584(10) 0.05203(3) 0.0302(2) Uani 1 1 d . . .
P3 P 0.13725(3) 0.75522(10) 0.14468(3) 0.0262(2) Uani 1 1 d . . .
F1 F 0.16320(7) 1.0253(2) 0.12888(6) 0.0317(5) Uani 1 1 d . . .
C1 C 0.13656(13) 1.1182(4) 0.03973(13) 0.0341(9) Uani 1 1 d . . .
H1A H 0.1457 1.1700 0.0672 0.041 Uiso 1 1 calc R . .
H1B H 0.1364 1.1797 0.0169 0.041 Uiso 1 1 calc R . .
C2 C 0.08691(14) 1.0632(4) 0.02485(13) 0.0376(9) Uani 1 1 d . . .
H2A H 0.0721 1.0488 -0.0074 0.045 Uiso 1 1 calc R . .
H2B H 0.0678 1.1301 0.0311 0.045 Uiso 1 1 calc R . .
C3 C 0.06532(13) 0.9412(4) 0.09308(12) 0.0331(8) Uani 1 1 d . . .
H3A H 0.0792 1.0263 0.1080 0.040 Uiso 1 1 calc R . .
H3B H 0.0306 0.9519 0.0782 0.040 Uiso 1 1 calc R . .
C4 C 0.07846(13) 0.8306(4) 0.12746(13) 0.0365(9) Uani 1 1 d . . .
H4A H 0.0545 0.7592 0.1155 0.044 Uiso 1 1 calc R . .
H4B H 0.0770 0.8671 0.1539 0.044 Uiso 1 1 calc R . .
C5 C 0.12778(13) 0.5782(4) 0.14903(11) 0.0293(8) Uani 1 1 d . . .
C6 C 0.15024(14) 0.4800(4) 0.13707(12) 0.0353(9) Uani 1 1 d . . .
H6 H 0.1698 0.5035 0.1237 0.042 Uiso 1 1 calc R . .
C7 C 0.14414(16) 0.3462(4) 0.14456(13) 0.0430(10) Uani 1 1 d . . .
H7 H 0.1594 0.2785 0.1362 0.052 Uiso 1 1 calc R . .
C8 C 0.11585(17) 0.3123(4) 0.16421(14) 0.0461(11) Uani 1 1 d . . .
H8 H 0.1119 0.2213 0.1695 0.055 Uiso 1 1 calc R . .
C9 C 0.09342(16) 0.4099(5) 0.17609(15) 0.0504(11) Uani 1 1 d . . .
H9 H 0.0739 0.3862 0.1895 0.060 Uiso 1 1 calc R . .
C10 C 0.09922(15) 0.5425(4) 0.16853(14) 0.0419(10) Uani 1 1 d . . .
H10 H 0.0836 0.6096 0.1767 0.050 Uiso 1 1 calc R . .
C11 C 0.17346(13) 0.8054(4) 0.20123(11) 0.0293(8) Uani 1 1 d . . .
C12 C 0.16864(16) 0.9317(4) 0.21520(13) 0.0415(10) Uani 1 1 d . . .
H12 H 0.1454 0.9910 0.1956 0.050 Uiso 1 1 calc R . .
C13 C 0.19800(18) 0.9708(5) 0.25798(15) 0.0539(12) Uani 1 1 d . . .
H13 H 0.1949 1.0574 0.2677 0.065 Uiso 1 1 calc R . .
C14 C 0.23161(17) 0.8853(5) 0.28647(14) 0.0506(12) Uani 1 1 d . . .
H14 H 0.2513 0.9126 0.3158 0.061 Uiso 1 1 calc R . .
C15 C 0.23690(16) 0.7604(5) 0.27273(13) 0.0474(11) Uani 1 1 d . . .
H15 H 0.2605 0.7018 0.2924 0.057 Uiso 1 1 calc R . .
C16 C 0.20762(14) 0.7202(4) 0.22992(12) 0.0375(9) Uani 1 1 d . . .
H16 H 0.2111 0.6338 0.2203 0.045 Uiso 1 1 calc R . .
C17 C 0.04222(13) 0.8010(4) 0.00998(13) 0.0376(9) Uani 1 1 d . . .
C18 C 0.01058(14) 0.7280(4) 0.01834(15) 0.0430(10) Uani 1 1 d . . .
H18 H 0.0110 0.7341 0.0464 0.052 Uiso 1 1 calc R . .
C19 C -0.02222(16) 0.6448(4) -0.01381(18) 0.0557(13) Uani 1 1 d . . .
H19 H -0.0441 0.5955 -0.0077 0.067 Uiso 1 1 calc R . .
C20 C -0.02260(19) 0.6346(5) -0.05432(18) 0.0671(17) Uani 1 1 d . . .
H20 H -0.0445 0.5771 -0.0761 0.081 Uiso 1 1 calc R . .
C21 C 0.0084(2) 0.7070(6) -0.06325(17) 0.0766(18) Uani 1 1 d . . .
H21 H 0.0077 0.7005 -0.0914 0.092 Uiso 1 1 calc R . .
C22 C 0.04137(18) 0.7910(5) -0.03114(14) 0.0586(13) Uani 1 1 d . . .
H22 H 0.0630 0.8408 -0.0375 0.070 Uiso 1 1 calc R . .
C23 C 0.16918(14) 0.9212(4) -0.00399(12) 0.0347(9) Uani 1 1 d . . .
C24 C 0.13935(16) 0.9901(5) -0.04222(13) 0.0473(11) Uani 1 1 d . . .
H24 H 0.1260 1.0728 -0.0401 0.057 Uiso 1 1 calc R . .
C25 C 0.12937(18) 0.9380(6) -0.08294(15) 0.0610(14) Uani 1 1 d . . .
H25 H 0.1091 0.9848 -0.1089 0.073 Uiso 1 1 calc R . .
C26 C 0.14877(19) 0.8178(5) -0.08608(15) 0.0570(14) Uani 1 1 d . . .
H26 H 0.1409 0.7805 -0.1142 0.068 Uiso 1 1 calc R . .
C27 C 0.17925(18) 0.7522(5) -0.04881(15) 0.0526(12) Uani 1 1 d . . .
H27 H 0.1932 0.6709 -0.0513 0.063 Uiso 1 1 calc R . .
C28 C 0.18992(16) 0.8034(4) -0.00739(14) 0.0396(10) Uani 1 1 d . . .
H28 H 0.2113 0.7579 0.0184 0.047 Uiso 1 1 calc R . .
C29 C 0.23635(13) 1.0743(4) 0.07143(12) 0.0316(8) Uani 1 1 d . . .
C30 C 0.25234(14) 1.1370(4) 0.11201(13) 0.0355(9) Uani 1 1 d . . .
H30 H 0.2341 1.1327 0.1278 0.043 Uiso 1 1 calc R . .
C31 C 0.29427(15) 1.2054(4) 0.12955(14) 0.0428(10) Uani 1 1 d . . .
H31 H 0.3049 1.2485 0.1573 0.051 Uiso 1 1 calc R . .
C32 C 0.32124(15) 1.2116(5) 0.10670(16) 0.0485(11) Uani 1 1 d . . .
H32 H 0.3504 1.2579 0.1188 0.058 Uiso 1 1 calc R . .
C33 C 0.30517(16) 1.1498(5) 0.06648(16) 0.0498(12) Uani 1 1 d . . .
H33 H 0.3236 1.1538 0.0509 0.060 Uiso 1 1 calc R . .
C34 C 0.26274(14) 1.0820(4) 0.04819(14) 0.0403(10) Uani 1 1 d . . .
H34 H 0.2518 1.0412 0.0201 0.048 Uiso 1 1 calc R . .
C35 C 0.23571(12) 0.8160(4) 0.14174(11) 0.0280(8) Uani 1 1 d . . .
C36 C 0.26144(14) 0.8955(4) 0.17823(12) 0.0366(9) Uani 1 1 d . . .
H36 H 0.2468 0.9680 0.1852 0.044 Uiso 1 1 calc R . .
C37 C 0.30897(15) 0.8677(5) 0.20445(14) 0.0466(11) Uani 1 1 d . . .
H37 H 0.3269 0.9224 0.2292 0.056 Uiso 1 1 calc R . .
C38 C 0.32992(14) 0.7615(5) 0.19461(14) 0.0490(12) Uani 1 1 d . . .
H38 H 0.3624 0.7440 0.2124 0.059 Uiso 1 1 calc R . .
C39 C 0.30417(14) 0.6799(4) 0.15906(14) 0.0417(10) Uani 1 1 d . . .
H39 H 0.3187 0.6052 0.1530 0.050 Uiso 1 1 calc R . .
C40 C 0.25658(12) 0.7082(4) 0.13212(12) 0.0300(8) Uani 1 1 d . . .
C41 C 0.22430(14) 0.6287(4) 0.09395(12) 0.0305(8) Uani 1 1 d . . .
C42 C 0.17721(13) 0.6744(3) 0.07286(12) 0.0280(8) Uani 1 1 d . . .
C43 C 0.14409(14) 0.6031(4) 0.03812(12) 0.0345(9) Uani 1 1 d . . .
H43 H 0.1124 0.6336 0.0241 0.041 Uiso 1 1 calc R . .
C44 C 0.15635(17) 0.4871(4) 0.02332(14) 0.0433(10) Uani 1 1 d . . .
H44 H 0.1332 0.4382 -0.0005 0.052 Uiso 1 1 calc R . .
C45 C 0.20291(17) 0.4434(4) 0.04386(15) 0.0452(11) Uani 1 1 d . . .
H45 H 0.2115 0.3646 0.0337 0.054 Uiso 1 1 calc R . .
C46 C 0.23662(16) 0.5132(4) 0.07867(14) 0.0399(10) Uani 1 1 d . . .
H46 H 0.2683 0.4827 0.0923 0.048 Uiso 1 1 calc R . .
B1 B 0.45083(18) 1.2429(7) 0.09788(18) 0.0648(17) Uani 1 1 d D . .
F2 F 0.46551(11) 1.3625(4) 0.08791(12) 0.0818(10) Uani 1 1 d D A .
F3A F 0.4853(2) 1.1483(7) 0.1099(3) 0.0772(10) Uani 0.618(6) 1 d PD A 1
F4A F 0.4093(2) 1.2084(7) 0.0612(2) 0.0772(10) Uani 0.618(6) 1 d PD A 1
F5A F 0.4368(3) 1.2708(6) 0.1314(2) 0.0772(10) Uani 0.618(6) 1 d PD A 1
F3B F 0.4903(5) 1.185(2) 0.1306(6) 0.0772(10) Uani 0.183(5) 1 d PD A 2
F4B F 0.4283(7) 1.204(2) 0.0531(4) 0.0772(10) Uani 0.183(5) 1 d PD A 2
F5B F 0.4155(6) 1.240(2) 0.1093(8) 0.0772(10) Uani 0.183(5) 1 d PD A 2
F3C F 0.4761(7) 1.1348(18) 0.0930(7) 0.0772(10) Uani 0.199(6) 1 d PD A 3
F4C F 0.4063(5) 1.196(2) 0.0800(8) 0.0772(10) Uani 0.199(6) 1 d PD A 3
F5C F 0.4651(7) 1.2592(19) 0.1429(4) 0.0772(10) Uani 0.199(6) 1 d PD A 3
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 0.02258(8) 0.02032(8) 0.02617(7) -0.00071(6) 0.00871(5) 0.00205(6)
P1 0.0310(5) 0.0231(5) 0.0299(5) 0.0001(4) 0.0140(4) 0.0011(4)
P2 0.0240(5) 0.0269(5) 0.0341(5) 0.0025(4) 0.0080(4) 0.0045(4)
P3 0.0250(5) 0.0232(5) 0.0288(4) -0.0008(4) 0.0105(4) -0.0001(4)
F1 0.0349(12) 0.0235(11) 0.0359(11) -0.0050(9) 0.0151(9) 0.0019(9)
C1 0.037(2) 0.026(2) 0.038(2) 0.0041(16) 0.0159(18) 0.0078(16)
C2 0.035(2) 0.031(2) 0.043(2) 0.0098(18) 0.0137(18) 0.0087(17)
C3 0.0248(19) 0.029(2) 0.043(2) 0.0005(17) 0.0126(16) 0.0050(16)
C4 0.029(2) 0.037(2) 0.045(2) 0.0052(18) 0.0181(18) 0.0043(17)
C5 0.0298(19) 0.022(2) 0.0291(18) -0.0021(15) 0.0068(15) -0.0029(15)
C6 0.042(2) 0.030(2) 0.0301(19) -0.0022(16) 0.0127(17) 0.0029(18)
C7 0.055(3) 0.027(2) 0.036(2) -0.0032(18) 0.011(2) 0.004(2)
C8 0.057(3) 0.025(2) 0.041(2) 0.0044(18) 0.009(2) -0.009(2)
C9 0.050(3) 0.046(3) 0.056(3) 0.007(2) 0.025(2) -0.009(2)
C10 0.045(2) 0.035(2) 0.050(2) 0.003(2) 0.025(2) -0.002(2)
C11 0.032(2) 0.028(2) 0.0277(17) -0.0031(15) 0.0131(16) -0.0053(16)
C12 0.052(3) 0.034(2) 0.040(2) -0.0097(19) 0.022(2) -0.001(2)
C13 0.076(3) 0.046(3) 0.051(3) -0.021(2) 0.038(3) -0.015(3)
C14 0.059(3) 0.057(3) 0.031(2) -0.011(2) 0.015(2) -0.022(2)
C15 0.047(3) 0.051(3) 0.035(2) 0.003(2) 0.0089(19) -0.009(2)
C16 0.045(2) 0.029(2) 0.033(2) -0.0031(17) 0.0132(18) -0.0043(18)
C17 0.027(2) 0.034(2) 0.036(2) 0.0013(17) 0.0003(17) 0.0047(17)
C18 0.029(2) 0.028(2) 0.057(3) 0.002(2) 0.0058(19) 0.0068(17)
C19 0.037(2) 0.029(2) 0.075(3) 0.003(2) 0.002(2) 0.0049(19)
C20 0.058(3) 0.037(3) 0.058(3) -0.003(2) -0.017(3) 0.000(2)
C21 0.084(4) 0.077(4) 0.040(3) -0.010(3) 0.003(3) -0.007(4)
C22 0.057(3) 0.062(3) 0.040(2) -0.002(2) 0.007(2) -0.011(3)
C23 0.037(2) 0.036(2) 0.0328(19) -0.0032(17) 0.0173(17) -0.0039(17)
C24 0.050(3) 0.052(3) 0.038(2) 0.004(2) 0.018(2) 0.007(2)
C25 0.064(3) 0.081(4) 0.037(2) 0.003(3) 0.021(2) 0.000(3)
C26 0.072(3) 0.068(4) 0.041(2) -0.016(2) 0.034(3) -0.021(3)
C27 0.075(3) 0.043(3) 0.059(3) -0.012(2) 0.047(3) -0.008(2)
C28 0.053(3) 0.033(2) 0.043(2) -0.0019(18) 0.031(2) -0.0009(19)
C29 0.034(2) 0.024(2) 0.038(2) 0.0023(16) 0.0177(17) 0.0026(16)
C30 0.038(2) 0.032(2) 0.039(2) 0.0023(17) 0.0197(18) -0.0019(17)
C31 0.041(2) 0.038(2) 0.046(2) -0.008(2) 0.017(2) -0.0061(19)
C32 0.036(2) 0.047(3) 0.065(3) -0.007(2) 0.025(2) -0.009(2)
C33 0.048(3) 0.051(3) 0.064(3) -0.012(2) 0.038(2) -0.011(2)
C34 0.040(2) 0.041(3) 0.046(2) -0.008(2) 0.025(2) -0.0040(19)
C35 0.0252(18) 0.029(2) 0.0269(17) 0.0045(15) 0.0093(15) -0.0016(15)
C36 0.036(2) 0.037(2) 0.036(2) 0.0022(18) 0.0143(18) -0.0037(18)
C37 0.031(2) 0.060(3) 0.035(2) 0.006(2) 0.0027(18) -0.009(2)
C38 0.023(2) 0.066(3) 0.049(2) 0.021(2) 0.0089(19) 0.003(2)
C39 0.032(2) 0.048(3) 0.050(2) 0.020(2) 0.022(2) 0.0129(19)
C40 0.0261(19) 0.031(2) 0.0340(19) 0.0099(16) 0.0148(16) 0.0033(16)
C41 0.038(2) 0.024(2) 0.038(2) 0.0079(16) 0.0247(18) 0.0067(16)
C42 0.035(2) 0.0208(19) 0.0327(19) -0.0010(15) 0.0192(16) 0.0026(15)
C43 0.041(2) 0.028(2) 0.036(2) -0.0016(17) 0.0179(18) 0.0010(17)
C44 0.063(3) 0.030(2) 0.046(2) -0.0075(19) 0.032(2) -0.007(2)
C45 0.071(3) 0.023(2) 0.061(3) -0.001(2) 0.047(3) 0.004(2)
C46 0.046(2) 0.030(2) 0.055(2) 0.0090(19) 0.033(2) 0.0118(19)
B1 0.037(3) 0.091(5) 0.067(4) 0.013(4) 0.024(3) 0.005(3)
F2 0.0524(18) 0.093(3) 0.105(3) 0.026(2) 0.0396(18) -0.0033(17)
F3A 0.0466(18) 0.098(2) 0.082(3) 0.0085(19) 0.0248(19) -0.0013(16)
F4A 0.0466(18) 0.098(2) 0.082(3) 0.0085(19) 0.0248(19) -0.0013(16)
F5A 0.0466(18) 0.098(2) 0.082(3) 0.0085(19) 0.0248(19) -0.0013(16)
F3B 0.0466(18) 0.098(2) 0.082(3) 0.0085(19) 0.0248(19) -0.0013(16)
F4B 0.0466(18) 0.098(2) 0.082(3) 0.0085(19) 0.0248(19) -0.0013(16)
F5B 0.0466(18) 0.098(2) 0.082(3) 0.0085(19) 0.0248(19) -0.0013(16)
F3C 0.0466(18) 0.098(2) 0.082(3) 0.0085(19) 0.0248(19) -0.0013(16)
F4C 0.0466(18) 0.098(2) 0.082(3) 0.0085(19) 0.0248(19) -0.0013(16)
F5C 0.0466(18) 0.098(2) 0.082(3) 0.0085(19) 0.0248(19) -0.0013(16)
_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 C42 2.031(3) . ?
Pt1 C35 2.070(3) . ?
Pt1 F1 2.097(2) . ?
Pt1 P3 2.3492(9) . ?
Pt1 P1 2.3569(10) . ?
Pt1 P2 2.3775(9) . ?
P1 C29 1.814(4) . ?
P1 C23 1.817(4) . ?
P1 C1 1.831(4) . ?
P2 C17 1.816(4) . ?
P2 C3 1.824(4) . ?
P2 C2 1.836(4) . ?
P3 C11 1.813(4) . ?
P3 C5 1.819(4) . ?
P3 C4 1.850(4) . ?
C1 C2 1.527(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.380(5) . ?
C5 C10 1.389(5) . ?
C6 C7 1.397(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.382(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.386(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.372(6) . ?
C17 C22 1.390(6) . ?
C18 C19 1.398(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.383(6) . ?
C23 C24 1.399(6) . ?
C24 C25 1.376(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.388(5) . ?
C29 C30 1.388(5) . ?
C30 C31 1.374(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.383(5) . ?
C35 C36 1.390(5) . ?
C36 C37 1.394(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.475(5) . ?
C41 C46 1.396(5) . ?
C41 C42 1.414(5) . ?
C42 C43 1.377(5) . ?
C43 C44 1.391(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
B1 F5B 1.343(12) . ?
B1 F4C 1.349(12) . ?
B1 F3A 1.367(8) . ?
B1 F3B 1.377(13) . ?
B1 F2 1.383(6) . ?
B1 F4A 1.392(7) . ?
B1 F5C 1.397(12) . ?
B1 F3C 1.402(13) . ?
B1 F4B 1.416(13) . ?
B1 F5A 1.426(7) . ?
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
C42 Pt1 C35 80.66(15) . . ?
C42 Pt1 F1 172.72(12) . . ?
C35 Pt1 F1 92.10(12) . . ?
C42 Pt1 P3 98.22(10) . . ?
C35 Pt1 P3 93.80(10) . . ?
F1 Pt1 P3 82.94(6) . . ?
C42 Pt1 P1 95.35(10) . . ?
C35 Pt1 P1 96.34(10) . . ?
F1 Pt1 P1 84.62(6) . . ?
P3 Pt1 P1 164.21(3) . . ?
C42 Pt1 P2 106.06(11) . . ?
C35 Pt1 P2 173.28(11) . . ?
F1 Pt1 P2 81.18(6) . . ?
P3 Pt1 P2 85.25(3) . . ?
P1 Pt1 P2 83.27(3) . . ?
C29 P1 C23 107.51(18) . . ?
C29 P1 C1 104.82(18) . . ?
C23 P1 C1 106.75(18) . . ?
C29 P1 Pt1 117.71(12) . . ?
C23 P1 Pt1 117.81(13) . . ?
C1 P1 Pt1 100.63(13) . . ?
C17 P2 C3 107.67(19) . . ?
C17 P2 C2 106.35(19) . . ?
C3 P2 C2 108.07(19) . . ?
C17 P2 Pt1 125.87(13) . . ?
C3 P2 Pt1 101.14(12) . . ?
C2 P2 Pt1 106.76(13) . . ?
C11 P3 C5 103.57(17) . . ?
C11 P3 C4 106.98(19) . . ?
C5 P3 C4 104.15(18) . . ?
C11 P3 Pt1 110.87(12) . . ?
C5 P3 Pt1 124.55(12) . . ?
C4 P3 Pt1 105.52(13) . . ?
C2 C1 P1 112.9(3) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 P2 113.1(3) . . ?
C1 C2 H2A 109.0 . . ?
P2 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
P2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 P2 112.0(3) . . ?
C4 C3 H3A 109.2 . . ?
P2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
P2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 P3 115.4(3) . . ?
C3 C4 H4A 108.4 . . ?
P3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
P3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C10 119.4(4) . . ?
C6 C5 P3 123.1(3) . . ?
C10 C5 P3 117.2(3) . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C16 C11 C12 119.8(3) . . ?
C16 C11 P3 120.0(3) . . ?
C12 C11 P3 120.2(3) . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.2(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C22 119.0(4) . . ?
C18 C17 P2 121.3(3) . . ?
C22 C17 P2 119.7(4) . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.7(5) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 119.6(4) . . ?
C28 C23 P1 120.7(3) . . ?
C24 C23 P1 119.8(3) . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 119.5(4) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C34 C29 C30 119.7(4) . . ?
C34 C29 P1 121.7(3) . . ?
C30 C29 P1 118.6(3) . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 121.4(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 119.1(4) . . ?
C33 C34 H34 120.4 . . ?
C29 C34 H34 120.4 . . ?
C40 C35 C36 120.5(3) . . ?
C40 C35 Pt1 114.9(3) . . ?
C36 C35 Pt1 124.6(3) . . ?
C35 C36 C37 119.3(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 119.7(4) . . ?
C35 C40 C41 114.4(3) . . ?
C39 C40 C41 125.9(4) . . ?
C46 C41 C42 119.4(4) . . ?
C46 C41 C40 125.1(4) . . ?
C42 C41 C40 115.5(3) . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 Pt1 126.1(3) . . ?
C41 C42 Pt1 114.3(3) . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
F5B B1 F4C 43.9(11) . . ?
F5B B1 F3A 124.1(10) . . ?
F4C B1 F3A 115.5(11) . . ?
F5B B1 F3B 109.4(12) . . ?
F4C B1 F3B 127.3(14) . . ?
F3A B1 F3B 31.7(9) . . ?
F5B B1 F2 120.5(11) . . ?
F4C B1 F2 126.4(10) . . ?
F3A B1 F2 111.2(5) . . ?
F3B B1 F2 106.2(10) . . ?
F5B B1 F4A 71.0(11) . . ?
F4C B1 F4A 29.4(9) . . ?
F3A B1 F4A 113.9(6) . . ?
F3B B1 F4A 140.6(12) . . ?
F2 B1 F4A 106.6(5) . . ?
F5B B1 F5C 65.6(12) . . ?
F4C B1 F5C 107.0(12) . . ?
F3A B1 F5C 86.2(9) . . ?
F3B B1 F5C 55.5(12) . . ?
F2 B1 F5C 100.9(9) . . ?
F4A B1 F5C 136.0(9) . . ?
F5B B1 F3C 127.8(14) . . ?
F4C B1 F3C 102.5(13) . . ?
F3A B1 F3C 22.1(8) . . ?
F3B B1 F3C 53.7(12) . . ?
F2 B1 F3C 111.6(10) . . ?
F4A B1 F3C 93.7(9) . . ?
F5C B1 F3C 107.4(12) . . ?
F5B B1 F4B 102.8(13) . . ?
F4C B1 F4B 59.9(12) . . ?
F3A B1 F4B 94.6(10) . . ?
F3B B1 F4B 126.3(13) . . ?
F2 B1 F4B 92.1(9) . . ?
F4A B1 F4B 31.9(7) . . ?
F5C B1 F4B 165.8(12) . . ?
F3C B1 F4B 72.5(12) . . ?
F5B B1 F5A 34.0(10) . . ?
F4C B1 F5A 77.7(10) . . ?
F3A B1 F5A 113.3(5) . . ?
F3B B1 F5A 86.2(10) . . ?
F2 B1 F5A 106.6(5) . . ?
F4A B1 F5A 104.7(5) . . ?
F5C B1 F5A 33.3(7) . . ?
F3C B1 F5A 130.3(10) . . ?
F4B B1 F5A 136.6(9) . . ?
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
C42 Pt1 P1 C29 -103.92(18) . . . . ?
C35 Pt1 P1 C29 -22.75(17) . . . . ?
F1 Pt1 P1 C29 68.77(15) . . . . ?
P3 Pt1 P1 C29 106.88(18) . . . . ?
P2 Pt1 P1 C29 150.49(14) . . . . ?
C42 Pt1 P1 C23 27.48(18) . . . . ?
C35 Pt1 P1 C23 108.64(18) . . . . ?
F1 Pt1 P1 C23 -159.83(16) . . . . ?
P3 Pt1 P1 C23 -121.73(18) . . . . ?
P2 Pt1 P1 C23 -78.11(15) . . . . ?
C42 Pt1 P1 C1 142.97(17) . . . . ?
C35 Pt1 P1 C1 -135.86(17) . . . . ?
F1 Pt1 P1 C1 -44.33(14) . . . . ?
P3 Pt1 P1 C1 -6.23(19) . . . . ?
P2 Pt1 P1 C1 37.38(13) . . . . ?
C42 Pt1 P2 C17 9.8(2) . . . . ?
C35 Pt1 P2 C17 -169.5(9) . . . . ?
F1 Pt1 P2 C17 -170.95(19) . . . . ?
P3 Pt1 P2 C17 -87.38(18) . . . . ?
P1 Pt1 P2 C17 103.48(18) . . . . ?
C42 Pt1 P2 C3 131.43(17) . . . . ?
C35 Pt1 P2 C3 -47.9(9) . . . . ?
F1 Pt1 P2 C3 -49.34(14) . . . . ?
P3 Pt1 P2 C3 34.23(13) . . . . ?
P1 Pt1 P2 C3 -134.92(14) . . . . ?
C42 Pt1 P2 C2 -115.65(18) . . . . ?
C35 Pt1 P2 C2 65.0(9) . . . . ?
F1 Pt1 P2 C2 63.57(16) . . . . ?
P3 Pt1 P2 C2 147.14(15) . . . . ?
P1 Pt1 P2 C2 -22.00(15) . . . . ?
C42 Pt1 P3 C11 121.32(17) . . . . ?
C35 Pt1 P3 C11 40.22(17) . . . . ?
F1 Pt1 P3 C11 -51.44(15) . . . . ?
P1 Pt1 P3 C11 -89.69(18) . . . . ?
P2 Pt1 P3 C11 -133.11(14) . . . . ?
C42 Pt1 P3 C5 -3.25(18) . . . . ?
C35 Pt1 P3 C5 -84.35(17) . . . . ?
F1 Pt1 P3 C5 -176.00(15) . . . . ?
P1 Pt1 P3 C5 145.74(17) . . . . ?
P2 Pt1 P3 C5 102.32(14) . . . . ?
C42 Pt1 P3 C4 -123.20(18) . . . . ?
C35 Pt1 P3 C4 155.69(18) . . . . ?
F1 Pt1 P3 C4 64.04(15) . . . . ?
P1 Pt1 P3 C4 25.8(2) . . . . ?
P2 Pt1 P3 C4 -17.63(14) . . . . ?
C29 P1 C1 C2 -174.9(3) . . . . ?
C23 P1 C1 C2 71.2(3) . . . . ?
Pt1 P1 C1 C2 -52.3(3) . . . . ?
P1 C1 C2 P2 36.9(4) . . . . ?
C17 P2 C2 C1 -139.5(3) . . . . ?
C3 P2 C2 C1 105.1(3) . . . . ?
Pt1 P2 C2 C1 -3.0(3) . . . . ?
C17 P2 C3 C4 84.6(3) . . . . ?
C2 P2 C3 C4 -160.9(3) . . . . ?
Pt1 P2 C3 C4 -49.0(3) . . . . ?
P2 C3 C4 P3 38.2(4) . . . . ?
C11 P3 C4 C3 110.9(3) . . . . ?
C5 P3 C4 C3 -139.8(3) . . . . ?
Pt1 P3 C4 C3 -7.2(3) . . . . ?
C11 P3 C5 C6 -105.4(3) . . . . ?
C4 P3 C5 C6 142.8(3) . . . . ?
Pt1 P3 C5 C6 22.2(4) . . . . ?
C11 P3 C5 C10 69.5(3) . . . . ?
C4 P3 C5 C10 -42.2(3) . . . . ?
Pt1 P3 C5 C10 -162.8(2) . . . . ?
C10 C5 C6 C7 0.0(5) . . . . ?
P3 C5 C6 C7 174.9(3) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C8 C9 C10 C5 -0.2(7) . . . . ?
C6 C5 C10 C9 0.3(6) . . . . ?
P3 C5 C10 C9 -174.9(3) . . . . ?
C5 P3 C11 C16 37.0(4) . . . . ?
C4 P3 C11 C16 146.6(3) . . . . ?
Pt1 P3 C11 C16 -98.8(3) . . . . ?
C5 P3 C11 C12 -146.3(3) . . . . ?
C4 P3 C11 C12 -36.7(4) . . . . ?
Pt1 P3 C11 C12 77.9(3) . . . . ?
C16 C11 C12 C13 -0.4(6) . . . . ?
P3 C11 C12 C13 -177.1(3) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C12 C11 C16 C15 0.4(6) . . . . ?
P3 C11 C16 C15 177.1(3) . . . . ?
C14 C15 C16 C11 0.2(6) . . . . ?
C3 P2 C17 C18 -20.9(4) . . . . ?
C2 P2 C17 C18 -136.6(3) . . . . ?
Pt1 P2 C17 C18 97.8(3) . . . . ?
C3 P2 C17 C22 160.9(4) . . . . ?
C2 P2 C17 C22 45.3(4) . . . . ?
Pt1 P2 C17 C22 -80.4(4) . . . . ?
C22 C17 C18 C19 -0.1(6) . . . . ?
P2 C17 C18 C19 -178.3(3) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C19 C20 C21 C22 0.9(9) . . . . ?
C18 C17 C22 C21 0.0(7) . . . . ?
P2 C17 C22 C21 178.2(4) . . . . ?
C20 C21 C22 C17 -0.4(9) . . . . ?
C29 P1 C23 C28 81.3(4) . . . . ?
C1 P1 C23 C28 -166.7(3) . . . . ?
Pt1 P1 C23 C28 -54.6(4) . . . . ?
C29 P1 C23 C24 -98.6(4) . . . . ?
C1 P1 C23 C24 13.4(4) . . . . ?
Pt1 P1 C23 C24 125.5(3) . . . . ?
C28 C23 C24 C25 2.5(7) . . . . ?
P1 C23 C24 C25 -177.6(4) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 C27 -2.3(8) . . . . ?
C25 C26 C27 C28 2.0(7) . . . . ?
C24 C23 C28 C27 -2.7(6) . . . . ?
P1 C23 C28 C27 177.4(3) . . . . ?
C26 C27 C28 C23 0.5(7) . . . . ?
C23 P1 C29 C34 0.0(4) . . . . ?
C1 P1 C29 C34 -113.3(4) . . . . ?
Pt1 P1 C29 C34 135.9(3) . . . . ?
C23 P1 C29 C30 178.5(3) . . . . ?
C1 P1 C29 C30 65.1(3) . . . . ?
Pt1 P1 C29 C30 -45.6(3) . . . . ?
C34 C29 C30 C31 -0.7(6) . . . . ?
P1 C29 C30 C31 -179.2(3) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C30 C31 C32 C33 0.6(7) . . . . ?
C31 C32 C33 C34 0.1(8) . . . . ?
C32 C33 C34 C29 -1.2(7) . . . . ?
C30 C29 C34 C33 1.4(6) . . . . ?
P1 C29 C34 C33 179.9(3) . . . . ?
C42 Pt1 C35 C40 4.9(3) . . . . ?
F1 Pt1 C35 C40 -174.3(3) . . . . ?
P3 Pt1 C35 C40 102.6(3) . . . . ?
P1 Pt1 C35 C40 -89.5(3) . . . . ?
P2 Pt1 C35 C40 -175.8(7) . . . . ?
C42 Pt1 C35 C36 -176.0(3) . . . . ?
F1 Pt1 C35 C36 4.8(3) . . . . ?
P3 Pt1 C35 C36 -78.3(3) . . . . ?
P1 Pt1 C35 C36 89.6(3) . . . . ?
P2 Pt1 C35 C36 3.3(11) . . . . ?
C40 C35 C36 C37 1.8(6) . . . . ?
Pt1 C35 C36 C37 -177.3(3) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C36 C37 C38 C39 -0.8(7) . . . . ?
C37 C38 C39 C40 1.8(6) . . . . ?
C36 C35 C40 C39 -0.8(6) . . . . ?
Pt1 C35 C40 C39 178.3(3) . . . . ?
C36 C35 C40 C41 176.7(3) . . . . ?
Pt1 C35 C40 C41 -4.2(4) . . . . ?
C38 C39 C40 C35 -1.0(6) . . . . ?
C38 C39 C40 C41 -178.2(4) . . . . ?
C35 C40 C41 C46 -177.9(4) . . . . ?
C39 C40 C41 C46 -0.6(6) . . . . ?
C35 C40 C41 C42 0.2(5) . . . . ?
C39 C40 C41 C42 177.6(4) . . . . ?
C46 C41 C42 C43 1.1(5) . . . . ?
C40 C41 C42 C43 -177.1(3) . . . . ?
C46 C41 C42 Pt1 -177.9(3) . . . . ?
C40 C41 C42 Pt1 3.9(4) . . . . ?
C35 Pt1 C42 C43 176.4(3) . . . . ?
F1 Pt1 C42 C43 -177(6) . . . . ?
P3 Pt1 C42 C43 83.9(3) . . . . ?
P1 Pt1 C42 C43 -88.0(3) . . . . ?
P2 Pt1 C42 C43 -3.5(3) . . . . ?
C35 Pt1 C42 C41 -4.7(3) . . . . ?
F1 Pt1 C42 C41 1.5(11) . . . . ?
P3 Pt1 C42 C41 -97.2(3) . . . . ?
P1 Pt1 C42 C41 90.9(3) . . . . ?
P2 Pt1 C42 C41 175.4(2) . . . . ?
C41 C42 C43 C44 -0.3(6) . . . . ?
Pt1 C42 C43 C44 178.6(3) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C43 C44 C45 C46 0.5(6) . . . . ?
C44 C45 C46 C41 0.4(6) . . . . ?
C42 C41 C46 C45 -1.1(6) . . . . ?
C40 C41 C46 C45 176.9(4) . . . . ?
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full 26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max 0.915
_refine_diff_density_min -0.641
_refine_diff_density_rms 0.086
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.140 0.250 533 53 ' '
2 0.000 0.850 0.750 533 53 ' '
3 0.500 0.178 0.250 533 53 ' '
4 0.500 0.821 0.750 534 53 ' '
_platon_squeeze_details
;
Difference electron density maps revealed the presence of disordered
solvate molecules, acetonitrile and water, which were ultimately modeled
through the use of the SQUEEZE subroutine of the PLATON software suite.
PLATON Reference: P. v.d. Sluis & A.L. Spek. Acta Cryst. (1990), A46, 194.
Four solvent accessible void per lattice were found. Each comprises a
total volume of 533 A3 and contributing a total of 53 electrons.
The void was thus assigned to one acetonitrile and four water, which
contribute 22 + 4x8 = 54 electrons, and ocuppy about 140 A3 in space.
The larger volume of the void may be a result of the severely disorder
of the water molecules. The contributions have been included in all derived
crystal quantities although the precise composition of the lattice solvate
is somewhat speculative.
;
# Attachment '- compound 8.cif'
data_zsnew2c
_database_code_depnum_ccdc_archive 'CCDC 838073'
#TrackingRef '- compound 8.cif'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C48 H46.75 B F9.50 N O1.38 P3.50 Pt'
_chemical_formula_weight 1154.41
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
_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 13.666(1)
_cell_length_b 17.484(2)
_cell_length_c 22.340(2)
_cell_angle_alpha 95.002(1)
_cell_angle_beta 113.180(1)
_cell_angle_gamma 96.172(1)
_cell_volume 4829.3(8)
_cell_formula_units_Z 4
_cell_measurement_temperature 180(2)
_cell_measurement_reflns_used 9935
_cell_measurement_theta_min 2.24
_cell_measurement_theta_max 27.30
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.10
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.588
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2295
_exptl_absorpt_coefficient_mu 3.096
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.5116
_exptl_absorpt_correction_T_max 0.7471
_exptl_absorpt_process_details 'Bruker SADABS'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 180(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_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 18829
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.0410
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_theta_min 2.00
_diffrn_reflns_theta_max 26.00
_reflns_number_total 18829
_reflns_number_gt 14551
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker APEX2'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_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.
One of the phenyl rings is disordered, which was refined into two orientations
with the occupancies refined to 0.63 and 0.37. SHELX restraints:
SADI P3 C29a P3 C29b
EADP C29a > C34b
were applied to refined the 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^)+(0.0507P)^2^+0.0000P] 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_extinction_coef ?
_refine_ls_number_reflns 18829
_refine_ls_number_parameters 905
_refine_ls_number_restraints 14
_refine_ls_R_factor_all 0.0483
_refine_ls_R_factor_gt 0.0339
_refine_ls_wR_factor_ref 0.0876
_refine_ls_wR_factor_gt 0.0841
_refine_ls_goodness_of_fit_ref 1.064
_refine_ls_restrained_S_all 1.066
_refine_ls_shift/su_max 0.005
_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 0.576065(12) 1.007004(8) 0.764820(7) 0.02318(5) Uani 1 1 d . A .
Pt2 Pt 0.886081(13) 0.511939(8) 0.234709(7) 0.02380(5) Uani 1 1 d . . .
P1 P 0.40274(9) 0.93540(6) 0.72318(5) 0.0259(2) Uani 1 1 d . . .
P2 P 0.52045(9) 1.04433(7) 0.65836(5) 0.0298(3) Uani 1 1 d . A .
P3 P 0.71882(9) 1.10982(7) 0.79342(6) 0.0320(3) Uani 1 1 d D . .
P4 P 0.96227(9) 0.64356(6) 0.25345(5) 0.0281(2) Uani 1 1 d . . .
P5 P 0.90176(9) 0.53915(6) 0.34492(5) 0.0255(2) Uani 1 1 d . . .
P6 P 0.77147(9) 0.39986(6) 0.23128(5) 0.0258(2) Uani 1 1 d . . .
N1 N 0.6500(3) 0.92174(19) 0.73392(15) 0.0265(8) Uani 1 1 d . . .
N2 N 1.0291(3) 0.4638(2) 0.27265(17) 0.0306(8) Uani 1 1 d . . .
C1 C 0.3965(4) 0.8383(3) 0.6835(2) 0.0335(10) Uani 1 1 d . . .
C2 C 0.3213(4) 0.8109(3) 0.6202(2) 0.0396(12) Uani 1 1 d . . .
H2A H 0.2686 0.8413 0.5974 0.047 Uiso 1 1 calc R . .
C3 C 0.3235(5) 0.7378(3) 0.5897(2) 0.0521(15) Uani 1 1 d . . .
H3A H 0.2725 0.7188 0.5462 0.063 Uiso 1 1 calc R . .
C4 C 0.3991(5) 0.6937(3) 0.6227(3) 0.0523(14) Uani 1 1 d . . .
H4A H 0.4007 0.6444 0.6017 0.063 Uiso 1 1 calc R . .
C5 C 0.4725(4) 0.7202(3) 0.6857(3) 0.0471(13) Uani 1 1 d . . .
H5A H 0.5246 0.6892 0.7082 0.057 Uiso 1 1 calc R . .
C6 C 0.4713(4) 0.7920(3) 0.7168(2) 0.0365(11) Uani 1 1 d . . .
H6A H 0.5213 0.8096 0.7609 0.044 Uiso 1 1 calc R . .
C7 C 0.3430(3) 0.9259(2) 0.78229(19) 0.0293(10) Uani 1 1 d . . .
C8 C 0.3599(4) 0.8641(3) 0.8184(2) 0.0360(11) Uani 1 1 d . . .
H8A H 0.3991 0.8257 0.8104 0.043 Uiso 1 1 calc R . .
C9 C 0.3194(4) 0.8588(3) 0.8659(2) 0.0444(13) Uani 1 1 d . . .
H9A H 0.3317 0.8166 0.8907 0.053 Uiso 1 1 calc R . .
C10 C 0.2623(4) 0.9128(3) 0.8778(2) 0.0403(12) Uani 1 1 d . . .
H10A H 0.2341 0.9076 0.9102 0.048 Uiso 1 1 calc R . .
C11 C 0.2455(4) 0.9747(3) 0.8432(2) 0.0374(11) Uani 1 1 d . . .
H11A H 0.2063 1.0128 0.8518 0.045 Uiso 1 1 calc R . .
C12 C 0.2861(3) 0.9816(3) 0.7955(2) 0.0323(10) Uani 1 1 d . . .
H12A H 0.2749 1.0246 0.7717 0.039 Uiso 1 1 calc R . .
C13 C 0.3197(3) 0.9910(2) 0.6622(2) 0.0304(10) Uani 1 1 d . . .
H13A H 0.2543 0.9555 0.6314 0.036 Uiso 1 1 calc R . .
H13B H 0.2959 1.0311 0.6853 0.036 Uiso 1 1 calc R . .
C14 C 0.3726(4) 1.0318(3) 0.6214(2) 0.0415(12) Uani 1 1 d . . .
H14A H 0.3498 1.0835 0.6158 0.050 Uiso 1 1 calc R . .
H14B H 0.3458 1.0010 0.5772 0.050 Uiso 1 1 calc R . .
C15 C 0.5577(4) 0.9861(3) 0.6012(2) 0.0314(10) Uani 1 1 d . . .
C16 C 0.4908(4) 0.9189(3) 0.5642(2) 0.0434(12) Uani 1 1 d . . .
H16A H 0.4222 0.9058 0.5651 0.052 Uiso 1 1 calc R . .
C17 C 0.5241(4) 0.8707(3) 0.5256(2) 0.0522(14) Uani 1 1 d . . .
H17A H 0.4789 0.8235 0.5016 0.063 Uiso 1 1 calc R . .
C18 C 0.6200(4) 0.8896(3) 0.5216(2) 0.0444(12) Uani 1 1 d . . .
H18A H 0.6410 0.8570 0.4939 0.053 Uiso 1 1 calc R . .
C19 C 0.6862(4) 0.9568(3) 0.5582(2) 0.0483(13) Uani 1 1 d . . .
H19A H 0.7539 0.9703 0.5561 0.058 Uiso 1 1 calc R . .
C20 C 0.6561(4) 1.0045(3) 0.5977(2) 0.0427(12) Uani 1 1 d . . .
H20A H 0.7031 1.0505 0.6228 0.051 Uiso 1 1 calc R . .
C21 C 0.5852(4) 1.1443(3) 0.6662(2) 0.0418(8) Uani 1 1 d . . .
H21A H 0.6270 1.1453 0.6387 0.050 Uiso 1 1 calc R A .
H21B H 0.5287 1.1774 0.6490 0.050 Uiso 1 1 calc R . .
C22 C 0.6565(4) 1.1770(2) 0.73328(18) 0.0418(8) Uani 1 1 d . A .
H22A H 0.6156 1.2083 0.7514 0.050 Uiso 1 1 calc RD . .
H22B H 0.7157 1.2134 0.7315 0.050 Uiso 1 1 calc R . .
C23 C 0.8313(3) 1.0808(3) 0.7792(2) 0.0316(10) Uani 1 1 d . A .
C24 C 0.8722(4) 1.1196(3) 0.7400(2) 0.0421(12) Uani 1 1 d . . .
H24A H 0.8440 1.1642 0.7230 0.051 Uiso 1 1 calc R A .
C25 C 0.9534(4) 1.0933(3) 0.7260(3) 0.0495(13) Uani 1 1 d . A .
H25A H 0.9800 1.1194 0.6986 0.059 Uiso 1 1 calc R . .
C26 C 0.9965(4) 1.0293(3) 0.7512(3) 0.0527(14) Uani 1 1 d . . .
H26A H 1.0528 1.0117 0.7416 0.063 Uiso 1 1 calc R A .
C27 C 0.9568(4) 0.9909(3) 0.7908(3) 0.0491(13) Uani 1 1 d . A .
H27A H 0.9864 0.9470 0.8085 0.059 Uiso 1 1 calc R . .
C28 C 0.8749(4) 1.0160(3) 0.8045(2) 0.0433(12) Uani 1 1 d . . .
H28A H 0.8479 0.9892 0.8314 0.052 Uiso 1 1 calc R A .
C29A C 0.76575(19) 1.16593(16) 0.87427(11) 0.0578(8) Uani 0.369(7) 1 d PGD A 1
C30A C 0.7472(2) 1.24188(15) 0.87895(15) 0.0578(8) Uani 0.369(7) 1 d PGD A 1
H30A H 0.7104 1.2637 0.8402 0.069 Uiso 0.369(7) 1 calc PRD A 1
C31A C 0.7821(3) 1.28616(18) 0.9399(2) 0.0578(8) Uani 0.369(7) 1 d PGD A 1
H31A H 0.7693 1.3384 0.9432 0.069 Uiso 0.369(7) 1 calc PR A 1
C32A C 0.8356(3) 1.2545(3) 0.99625(18) 0.0578(8) Uani 0.369(7) 1 d PGD A 1
H32A H 0.8596 1.2849 1.0382 0.069 Uiso 0.369(7) 1 calc PR A 1
C33A C 0.8542(3) 1.1785(3) 0.99157(15) 0.0578(8) Uani 0.369(7) 1 d PGD A 1
H33A H 0.8910 1.1568 1.0303 0.069 Uiso 0.369(7) 1 calc PR A 1
C34A C 0.8193(2) 1.13427(19) 0.93058(15) 0.0578(8) Uani 0.369(7) 1 d PGD A 1
H34A H 0.8321 1.0820 0.9274 0.069 Uiso 0.369(7) 1 calc PR A 1
C29B C 0.77552(19) 1.16011(16) 0.87855(11) 0.0578(8) Uani 0.631(7) 1 d PGD A 2
C30B C 0.7470(2) 1.22987(14) 0.89799(14) 0.0578(8) Uani 0.631(7) 1 d PGD A 2
H30B H 0.6984 1.2557 0.8660 0.069 Uiso 0.631(7) 1 calc PR A 2
C31B C 0.7901(3) 1.2615(2) 0.96478(19) 0.0578(8) Uani 0.631(7) 1 d PGD A 2
H31B H 0.7708 1.3087 0.9779 0.069 Uiso 0.631(7) 1 calc PR A 2
C32B C 0.8619(3) 1.2233(3) 1.01213(17) 0.0578(8) Uani 0.631(7) 1 d PGD A 2
H32B H 0.8911 1.2447 1.0573 0.069 Uiso 0.631(7) 1 calc PR A 2
C33B C 0.8904(3) 1.1535(3) 0.99268(17) 0.0578(8) Uani 0.631(7) 1 d PGD A 2
H33B H 0.9390 1.1277 1.0247 0.069 Uiso 0.631(7) 1 calc PR A 2
C34B C 0.8473(2) 1.1219(2) 0.92590(17) 0.0578(8) Uani 0.631(7) 1 d PGD A 2
H34B H 0.8666 1.0747 0.9127 0.069 Uiso 0.631(7) 1 calc PR A 2
C35 C 0.5143(2) 1.08571(16) 0.80487(14) 0.0266(9) Uani 1 1 d G . .
C36 C 0.4581(2) 1.14601(17) 0.77898(16) 0.0337(10) Uani 1 1 d G A .
H36A H 0.4453 1.1515 0.7347 0.040 Uiso 1 1 calc R . .
C37 C 0.4207(4) 1.1963(3) 0.8094(2) 0.0401(12) Uani 1 1 d . . .
H37A H 0.3832 1.2354 0.7877 0.048 Uiso 1 1 calc R A .
C38 C 0.4385(4) 1.1895(3) 0.8744(2) 0.0436(12) Uani 1 1 d . A .
H38A H 0.4130 1.2246 0.8977 0.052 Uiso 1 1 calc R . .
C39 C 0.4925(4) 1.1326(3) 0.9050(2) 0.0382(11) Uani 1 1 d . . .
H39A H 0.5050 1.1292 0.9496 0.046 Uiso 1 1 calc R A .
C40 C 0.5288(3) 1.0801(2) 0.87164(19) 0.0295(10) Uani 1 1 d . A .
C41 C 0.5858(3) 1.0163(3) 0.8993(2) 0.0308(10) Uani 1 1 d . . .
C42 C 0.6053(4) 0.9958(3) 0.9614(2) 0.0398(11) Uani 1 1 d . A .
H42A H 0.5824 1.0251 0.9900 0.048 Uiso 1 1 calc R . .
C43 C 0.6572(4) 0.9338(3) 0.9816(2) 0.0493(13) Uani 1 1 d . . .
H43A H 0.6697 0.9200 1.0239 0.059 Uiso 1 1 calc R A .
C44 C 0.6911(4) 0.8916(3) 0.9405(2) 0.0474(13) Uani 1 1 d . A .
H44A H 0.7272 0.8487 0.9547 0.057 Uiso 1 1 calc R . .
C45 C 0.6732(4) 0.9110(2) 0.8782(2) 0.0353(11) Uani 1 1 d . . .
H45A H 0.6975 0.8821 0.8502 0.042 Uiso 1 1 calc R A .
C46 C 0.6197(3) 0.9727(2) 0.85789(19) 0.0258(9) Uani 1 1 d . A .
C47 C 0.6866(4) 0.8775(3) 0.7129(2) 0.0342(10) Uani 1 1 d . A .
C48 C 0.7334(5) 0.8224(3) 0.6854(3) 0.0656(18) Uani 1 1 d . . .
H48A H 0.6761 0.7868 0.6493 0.098 Uiso 1 1 calc R A .
H48B H 0.7746 0.7927 0.7195 0.098 Uiso 1 1 calc R . .
H48C H 0.7815 0.8499 0.6686 0.098 Uiso 1 1 calc R . .
C49 C 0.6558(4) 0.3605(2) 0.1555(2) 0.0320(10) Uani 1 1 d . . .
C50 C 0.6683(4) 0.3427(3) 0.0972(2) 0.0367(11) Uani 1 1 d . . .
H50A H 0.7375 0.3536 0.0967 0.044 Uiso 1 1 calc R . .
C51 C 0.5817(5) 0.3095(3) 0.0406(2) 0.0499(14) Uani 1 1 d . . .
H51A H 0.5916 0.2974 0.0013 0.060 Uiso 1 1 calc R . .
C52 C 0.4805(5) 0.2935(3) 0.0404(3) 0.0618(16) Uani 1 1 d . . .
H52A H 0.4210 0.2707 0.0009 0.074 Uiso 1 1 calc R . .
C53 C 0.4653(4) 0.3105(4) 0.0972(3) 0.0635(17) Uani 1 1 d . . .
H53A H 0.3956 0.2999 0.0971 0.076 Uiso 1 1 calc R . .
C54 C 0.5545(4) 0.3439(3) 0.1557(2) 0.0495(13) Uani 1 1 d . . .
H54A H 0.5451 0.3550 0.1953 0.059 Uiso 1 1 calc R . .
C55 C 0.8435(3) 0.3184(2) 0.2564(2) 0.0302(10) Uani 1 1 d . . .
C56 C 0.9024(4) 0.2934(3) 0.2218(2) 0.0356(10) Uani 1 1 d . . .
H56A H 0.9061 0.3198 0.1872 0.043 Uiso 1 1 calc R . .
C57 C 0.9554(4) 0.2304(3) 0.2381(2) 0.0436(12) Uani 1 1 d . . .
H57A H 0.9953 0.2132 0.2145 0.052 Uiso 1 1 calc R . .
C58 C 0.9506(4) 0.1924(3) 0.2882(3) 0.0509(14) Uani 1 1 d . . .
H58A H 0.9875 0.1492 0.2992 0.061 Uiso 1 1 calc R . .
C59 C 0.8923(4) 0.2166(3) 0.3229(3) 0.0476(13) Uani 1 1 d . . .
H59A H 0.8900 0.1904 0.3579 0.057 Uiso 1 1 calc R . .
C60 C 0.8370(4) 0.2794(2) 0.3067(2) 0.0358(10) Uani 1 1 d . . .
H60A H 0.7954 0.2953 0.3297 0.043 Uiso 1 1 calc R . .
C61 C 0.7121(3) 0.4281(2) 0.28888(19) 0.0304(10) Uani 1 1 d . . .
H61A H 0.6471 0.4511 0.2646 0.036 Uiso 1 1 calc R . .
H61B H 0.6879 0.3803 0.3032 0.036 Uiso 1 1 calc R . .
C95 C 1.1041(4) 0.4356(3) 0.2935(2) 0.0383(11) Uani 1 1 d . . .
C62 C 0.7837(3) 0.4857(2) 0.3508(2) 0.0314(10) Uani 1 1 d . . .
H62A H 0.8083 0.4568 0.3889 0.038 Uiso 1 1 calc R . .
H62B H 0.7399 0.5234 0.3592 0.038 Uiso 1 1 calc R . .
C63 C 1.0188(4) 0.5088(2) 0.40654(19) 0.0299(10) Uani 1 1 d . . .
C64 C 1.0123(4) 0.4363(3) 0.4273(2) 0.0424(12) Uani 1 1 d . . .
H64A H 0.9444 0.4038 0.4122 0.051 Uiso 1 1 calc R . .
C65 C 1.1040(5) 0.4111(3) 0.4698(2) 0.0525(14) Uani 1 1 d . . .
H65A H 1.0984 0.3615 0.4835 0.063 Uiso 1 1 calc R . .
C66 C 1.2016(4) 0.4564(3) 0.4919(2) 0.0483(14) Uani 1 1 d . . .
H66A H 1.2639 0.4386 0.5210 0.058 Uiso 1 1 calc R . .
C67 C 1.2105(4) 0.5281(3) 0.4724(2) 0.0505(14) Uani 1 1 d . . .
H67A H 1.2788 0.5600 0.4877 0.061 Uiso 1 1 calc R . .
C68 C 1.1185(4) 0.5540(3) 0.4298(2) 0.0404(11) Uani 1 1 d . . .
H68A H 1.1248 0.6039 0.4167 0.048 Uiso 1 1 calc R . .
C69 C 0.9134(4) 0.6452(2) 0.3651(2) 0.0323(10) Uani 1 1 d . . .
H69A H 0.8556 0.6565 0.3792 0.039 Uiso 1 1 calc R . .
H69B H 0.9835 0.6649 0.4024 0.039 Uiso 1 1 calc R . .
C70 C 0.9051(3) 0.6881(2) 0.3064(2) 0.0312(10) Uani 1 1 d . . .
H70A H 0.9424 0.7422 0.3233 0.037 Uiso 1 1 calc R . .
H70B H 0.8282 0.6903 0.2797 0.037 Uiso 1 1 calc R . .
C71 C 1.1076(4) 0.6622(3) 0.2987(2) 0.0353(11) Uani 1 1 d . . .
C72 C 1.1533(4) 0.7169(3) 0.3545(2) 0.0416(12) Uani 1 1 d . . .
H72A H 1.1093 0.7473 0.3673 0.050 Uiso 1 1 calc R . .
C73 C 1.2640(4) 0.7274(3) 0.3920(3) 0.0556(15) Uani 1 1 d . . .
H73A H 1.2953 0.7651 0.4303 0.067 Uiso 1 1 calc R . .
C74 C 1.3273(4) 0.6842(4) 0.3741(3) 0.0613(17) Uani 1 1 d . . .
H74A H 1.4023 0.6905 0.4010 0.074 Uiso 1 1 calc R . .
C75 C 1.2836(5) 0.6311(3) 0.3171(3) 0.0627(16) Uani 1 1 d . . .
H75A H 1.3291 0.6031 0.3037 0.075 Uiso 1 1 calc R . .
C76 C 1.1742(4) 0.6189(3) 0.2801(3) 0.0474(13) Uani 1 1 d . . .
H76A H 1.1438 0.5810 0.2419 0.057 Uiso 1 1 calc R . .
C77 C 0.9298(4) 0.6941(2) 0.1820(2) 0.0339(10) Uani 1 1 d . . .
C78 C 0.8591(4) 0.7463(3) 0.1697(3) 0.0547(14) Uani 1 1 d . . .
H78A H 0.8246 0.7565 0.1984 0.066 Uiso 1 1 calc R . .
C79 C 0.8380(5) 0.7843(4) 0.1150(3) 0.077(2) Uani 1 1 d . . .
H79A H 0.7893 0.8209 0.1065 0.092 Uiso 1 1 calc R . .
C80 C 0.8866(6) 0.7695(4) 0.0732(3) 0.081(2) Uani 1 1 d . . .
H80A H 0.8716 0.7961 0.0361 0.097 Uiso 1 1 calc R . .
C81 C 0.9569(6) 0.7166(4) 0.0842(3) 0.077(2) Uani 1 1 d . . .
H81A H 0.9888 0.7052 0.0543 0.092 Uiso 1 1 calc R . .
C82 C 0.9807(5) 0.6798(3) 0.1404(3) 0.0548(14) Uani 1 1 d . . .
H82A H 1.0318 0.6449 0.1499 0.066 Uiso 1 1 calc R . .
C83 C 0.8765(4) 0.4923(2) 0.1393(2) 0.0367(11) Uani 1 1 d . . .
C84 C 0.9523(5) 0.4613(3) 0.1217(3) 0.0522(14) Uani 1 1 d . . .
H84A H 1.0129 0.4454 0.1544 0.063 Uiso 1 1 calc R . .
C85 C 0.9403(7) 0.4531(4) 0.0559(3) 0.084(2) Uani 1 1 d . . .
H85A H 0.9925 0.4322 0.0440 0.101 Uiso 1 1 calc R . .
C86 C 0.8520(8) 0.4760(5) 0.0090(4) 0.101(3) Uani 1 1 d . . .
H86A H 0.8433 0.4704 -0.0356 0.122 Uiso 1 1 calc R . .
C87 C 0.7755(6) 0.5069(4) 0.0257(3) 0.079(2) Uani 1 1 d . . .
H87A H 0.7152 0.5228 -0.0071 0.094 Uiso 1 1 calc R . .
C88 C 0.7879(5) 0.5147(3) 0.0917(2) 0.0497(14) Uani 1 1 d . . .
C89 C 0.7118(4) 0.5438(3) 0.1153(2) 0.0453(13) Uani 1 1 d . . .
C90 C 0.6127(5) 0.5641(3) 0.0769(3) 0.0667(19) Uani 1 1 d . . .
H90A H 0.5902 0.5602 0.0306 0.080 Uiso 1 1 calc R . .
C91 C 0.5469(5) 0.5899(3) 0.1051(3) 0.075(2) Uani 1 1 d . . .
H91A H 0.4791 0.6028 0.0780 0.089 Uiso 1 1 calc R . .
C92 C 0.5781(4) 0.5973(3) 0.1721(3) 0.0589(16) Uani 1 1 d . . .
H92A H 0.5320 0.6155 0.1909 0.071 Uiso 1 1 calc R . .
C93 C 0.6766(4) 0.5782(2) 0.2124(3) 0.0433(12) Uani 1 1 d . . .
H93A H 0.6985 0.5842 0.2587 0.052 Uiso 1 1 calc R . .
C94 C 0.7431(3) 0.5504(2) 0.1846(2) 0.0311(10) Uani 1 1 d . . .
C96 C 1.1997(5) 0.4002(4) 0.3206(3) 0.0665(17) Uani 1 1 d . . .
H96A H 1.2131 0.3736 0.2847 0.100 Uiso 1 1 calc R . .
H96B H 1.1897 0.3625 0.3485 0.100 Uiso 1 1 calc R . .
H96C H 1.2613 0.4404 0.3470 0.100 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 0.02725(9) 0.02013(9) 0.02367(9) 0.00220(6) 0.01194(7) 0.00435(7)
Pt2 0.03031(10) 0.01949(9) 0.02289(9) 0.00271(6) 0.01206(7) 0.00456(7)
P1 0.0299(6) 0.0250(6) 0.0235(6) 0.0015(4) 0.0122(4) 0.0036(5)
P2 0.0336(6) 0.0321(6) 0.0308(6) 0.0102(5) 0.0182(5) 0.0099(5)
P3 0.0322(6) 0.0258(6) 0.0403(7) -0.0012(5) 0.0196(5) 0.0003(5)
P4 0.0306(6) 0.0226(6) 0.0306(6) 0.0044(4) 0.0120(5) 0.0029(5)
P5 0.0285(6) 0.0253(6) 0.0225(6) 0.0009(4) 0.0101(4) 0.0064(5)
P6 0.0310(6) 0.0210(5) 0.0263(6) 0.0017(4) 0.0133(5) 0.0032(5)
N1 0.032(2) 0.0227(19) 0.0244(19) 0.0036(14) 0.0114(15) 0.0010(15)
N2 0.033(2) 0.032(2) 0.035(2) 0.0030(16) 0.0236(17) 0.0064(17)
C1 0.045(3) 0.030(2) 0.031(2) -0.0005(18) 0.023(2) -0.001(2)
C2 0.050(3) 0.039(3) 0.031(3) -0.002(2) 0.022(2) -0.007(2)
C3 0.070(4) 0.049(3) 0.033(3) -0.010(2) 0.027(3) -0.018(3)
C4 0.084(4) 0.030(3) 0.055(3) -0.006(2) 0.046(3) -0.001(3)
C5 0.057(3) 0.032(3) 0.061(3) 0.002(2) 0.035(3) 0.004(2)
C6 0.044(3) 0.029(2) 0.036(3) -0.0024(19) 0.019(2) 0.000(2)
C7 0.028(2) 0.032(2) 0.024(2) -0.0012(17) 0.0093(18) -0.0020(19)
C8 0.048(3) 0.027(2) 0.037(3) 0.0042(19) 0.020(2) 0.007(2)
C9 0.062(4) 0.037(3) 0.033(3) 0.007(2) 0.021(2) -0.007(2)
C10 0.048(3) 0.046(3) 0.031(3) -0.001(2) 0.025(2) -0.005(2)
C11 0.039(3) 0.044(3) 0.030(2) -0.004(2) 0.017(2) 0.004(2)
C12 0.034(3) 0.035(3) 0.029(2) 0.0012(18) 0.0147(19) 0.005(2)
C13 0.026(2) 0.034(2) 0.034(2) 0.0021(18) 0.0152(18) 0.0040(19)
C14 0.034(3) 0.066(3) 0.034(3) 0.023(2) 0.017(2) 0.019(2)
C15 0.037(3) 0.037(3) 0.023(2) 0.0136(18) 0.0120(19) 0.010(2)
C16 0.043(3) 0.054(3) 0.035(3) -0.002(2) 0.021(2) 0.000(2)
C17 0.053(3) 0.059(4) 0.037(3) -0.007(2) 0.016(2) -0.005(3)
C18 0.059(3) 0.052(3) 0.028(3) 0.011(2) 0.018(2) 0.024(3)
C19 0.046(3) 0.060(4) 0.048(3) 0.006(3) 0.028(2) 0.012(3)
C20 0.043(3) 0.048(3) 0.042(3) 0.000(2) 0.024(2) 0.005(2)
C21 0.048(2) 0.0290(18) 0.063(2) 0.0159(16) 0.0359(18) 0.0093(16)
C22 0.048(2) 0.0290(18) 0.063(2) 0.0159(16) 0.0359(18) 0.0093(16)
C23 0.026(2) 0.031(2) 0.039(3) 0.0025(19) 0.0157(19) 0.0011(19)
C24 0.037(3) 0.038(3) 0.057(3) 0.008(2) 0.024(2) 0.006(2)
C25 0.042(3) 0.057(3) 0.061(3) 0.009(3) 0.033(3) 0.006(3)
C26 0.034(3) 0.056(4) 0.065(4) -0.004(3) 0.022(3) 0.003(3)
C27 0.035(3) 0.042(3) 0.066(4) 0.008(3) 0.015(3) 0.011(2)
C28 0.041(3) 0.043(3) 0.044(3) 0.010(2) 0.014(2) 0.005(2)
C29A 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C30A 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C31A 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C32A 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C33A 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C34A 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C29B 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C30B 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C31B 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C32B 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C33B 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C34B 0.070(2) 0.0499(18) 0.0515(18) -0.0142(13) 0.0285(15) 0.0013(15)
C35 0.026(2) 0.019(2) 0.039(3) -0.0036(17) 0.0192(18) 0.0012(17)
C36 0.029(2) 0.034(3) 0.035(3) 0.0032(19) 0.0119(19) 0.001(2)
C37 0.036(3) 0.026(2) 0.052(3) -0.005(2) 0.013(2) 0.009(2)
C38 0.039(3) 0.041(3) 0.047(3) -0.012(2) 0.017(2) 0.007(2)
C39 0.037(3) 0.045(3) 0.030(2) -0.006(2) 0.013(2) 0.003(2)
C40 0.025(2) 0.031(2) 0.028(2) -0.0051(17) 0.0103(18) -0.0031(19)
C41 0.026(2) 0.034(2) 0.027(2) -0.0062(18) 0.0086(18) -0.0056(19)
C42 0.046(3) 0.043(3) 0.028(3) -0.001(2) 0.015(2) 0.001(2)
C43 0.069(4) 0.050(3) 0.027(3) 0.008(2) 0.017(2) 0.005(3)
C44 0.059(3) 0.042(3) 0.033(3) 0.012(2) 0.008(2) 0.014(3)
C45 0.045(3) 0.030(2) 0.029(2) 0.0012(18) 0.013(2) 0.006(2)
C46 0.030(2) 0.024(2) 0.022(2) 0.0059(16) 0.0093(17) 0.0025(18)
C47 0.044(3) 0.034(3) 0.026(2) 0.0061(19) 0.013(2) 0.015(2)
C48 0.095(5) 0.072(4) 0.050(3) 0.013(3) 0.038(3) 0.056(4)
C49 0.034(3) 0.026(2) 0.030(2) 0.0040(18) 0.0077(19) 0.0011(19)
C50 0.044(3) 0.032(3) 0.032(3) 0.0028(19) 0.013(2) 0.005(2)
C51 0.075(4) 0.037(3) 0.028(3) -0.001(2) 0.012(3) 0.009(3)
C52 0.056(4) 0.064(4) 0.040(3) -0.007(3) 0.000(3) -0.005(3)
C53 0.038(3) 0.076(4) 0.057(4) -0.016(3) 0.009(3) -0.013(3)
C54 0.041(3) 0.061(4) 0.040(3) -0.003(2) 0.013(2) 0.002(3)
C55 0.033(2) 0.023(2) 0.031(2) 0.0025(17) 0.0097(19) 0.0025(18)
C56 0.037(3) 0.029(2) 0.043(3) -0.0023(19) 0.021(2) 0.002(2)
C57 0.042(3) 0.038(3) 0.050(3) 0.000(2) 0.018(2) 0.011(2)
C58 0.044(3) 0.035(3) 0.069(4) 0.009(3) 0.014(3) 0.016(2)
C59 0.045(3) 0.034(3) 0.057(3) 0.022(2) 0.010(3) 0.007(2)
C60 0.037(3) 0.027(2) 0.040(3) 0.0061(19) 0.013(2) 0.003(2)
C61 0.031(2) 0.031(2) 0.032(2) 0.0029(18) 0.0156(19) 0.0054(19)
C95 0.043(3) 0.036(3) 0.040(3) 0.000(2) 0.022(2) 0.010(2)
C62 0.033(2) 0.034(2) 0.030(2) 0.0041(18) 0.0150(19) 0.007(2)
C63 0.038(3) 0.033(2) 0.019(2) 0.0019(17) 0.0107(18) 0.013(2)
C64 0.045(3) 0.042(3) 0.036(3) 0.007(2) 0.009(2) 0.012(2)
C65 0.070(4) 0.044(3) 0.041(3) 0.014(2) 0.015(3) 0.024(3)
C66 0.051(3) 0.065(4) 0.026(3) 0.005(2) 0.007(2) 0.033(3)
C67 0.040(3) 0.071(4) 0.032(3) 0.008(3) 0.004(2) 0.014(3)
C68 0.037(3) 0.051(3) 0.033(3) 0.012(2) 0.013(2) 0.012(2)
C69 0.032(2) 0.025(2) 0.038(3) -0.0050(18) 0.0141(19) 0.0038(19)
C70 0.029(2) 0.019(2) 0.042(3) 0.0001(18) 0.0125(19) 0.0029(18)
C71 0.035(3) 0.031(3) 0.043(3) 0.013(2) 0.018(2) 0.003(2)
C72 0.034(3) 0.043(3) 0.042(3) 0.012(2) 0.012(2) -0.009(2)
C73 0.042(3) 0.065(4) 0.046(3) 0.023(3) 0.005(2) -0.011(3)
C74 0.030(3) 0.062(4) 0.083(4) 0.037(3) 0.011(3) -0.001(3)
C75 0.045(3) 0.055(4) 0.103(5) 0.034(4) 0.038(3) 0.017(3)
C76 0.042(3) 0.039(3) 0.069(4) 0.014(2) 0.031(3) 0.001(2)
C77 0.043(3) 0.023(2) 0.031(2) 0.0074(18) 0.011(2) -0.001(2)
C78 0.047(3) 0.056(4) 0.063(4) 0.028(3) 0.018(3) 0.017(3)
C79 0.063(4) 0.077(5) 0.088(5) 0.047(4) 0.018(4) 0.021(4)
C80 0.070(5) 0.095(5) 0.069(5) 0.057(4) 0.011(4) 0.008(4)
C81 0.105(6) 0.077(5) 0.056(4) 0.025(3) 0.038(4) 0.009(4)
C82 0.074(4) 0.048(3) 0.055(3) 0.026(3) 0.035(3) 0.016(3)
C83 0.059(3) 0.026(2) 0.024(2) 0.0018(18) 0.019(2) -0.006(2)
C84 0.077(4) 0.043(3) 0.049(3) 0.000(2) 0.043(3) 0.000(3)
C85 0.149(8) 0.071(5) 0.060(4) 0.000(3) 0.075(5) 0.010(5)
C86 0.180(10) 0.092(6) 0.051(5) 0.004(4) 0.072(6) 0.003(6)
C87 0.130(6) 0.058(4) 0.030(3) 0.013(3) 0.017(4) -0.005(4)
C88 0.085(4) 0.029(3) 0.024(3) 0.0005(19) 0.016(3) -0.007(3)
C89 0.061(3) 0.025(2) 0.035(3) 0.009(2) 0.005(2) -0.003(2)
C90 0.065(4) 0.039(3) 0.053(4) 0.016(3) -0.020(3) 0.000(3)
C91 0.048(4) 0.042(3) 0.092(5) 0.019(3) -0.020(3) 0.011(3)
C92 0.033(3) 0.036(3) 0.091(5) 0.018(3) 0.005(3) 0.008(2)
C93 0.034(3) 0.020(2) 0.059(3) 0.005(2) 0.003(2) 0.002(2)
C94 0.032(2) 0.013(2) 0.036(3) 0.0049(17) 0.0023(19) -0.0005(18)
C96 0.061(4) 0.077(4) 0.068(4) 0.010(3) 0.025(3) 0.043(3)
_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 C35 2.009(3) . ?
Pt1 C46 2.087(4) . ?
Pt1 N1 2.101(4) . ?
Pt1 P1 2.3383(11) . ?
Pt1 P3 2.3473(11) . ?
Pt1 P2 2.3695(11) . ?
Pt2 C94 2.053(4) . ?
Pt2 C83 2.078(4) . ?
Pt2 N2 2.102(4) . ?
Pt2 P6 2.3491(11) . ?
Pt2 P4 2.3514(11) . ?
Pt2 P5 2.3861(11) . ?
P1 C7 1.816(4) . ?
P1 C1 1.822(4) . ?
P1 C13 1.828(4) . ?
P2 C15 1.823(5) . ?
P2 C21 1.833(4) . ?
P2 C14 1.836(5) . ?
P3 C23 1.801(5) . ?
P3 C29A 1.811(2) . ?
P3 C29B 1.842(2) . ?
P3 C22 1.871(4) . ?
P4 C77 1.816(4) . ?
P4 C71 1.816(5) . ?
P4 C70 1.820(4) . ?
P5 C63 1.820(4) . ?
P5 C62 1.833(4) . ?
P5 C69 1.844(4) . ?
P6 C49 1.814(4) . ?
P6 C55 1.822(4) . ?
P6 C61 1.832(4) . ?
N1 C47 1.129(5) . ?
N2 C95 1.133(6) . ?
C1 C2 1.386(6) . ?
C1 C6 1.391(6) . ?
C2 C3 1.403(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.389(6) . ?
C7 C8 1.389(6) . ?
C8 C9 1.381(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.361(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.543(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.380(6) . ?
C15 C20 1.382(6) . ?
C16 C17 1.387(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.357(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.375(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.369(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.450(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.394(6) . ?
C23 C28 1.397(6) . ?
C24 C25 1.378(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.390(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.376(7) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29A C30A 1.3813(11) . ?
C29A C34A 1.3814(11) . ?
C30A C31A 1.3814(11) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3814(11) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3814(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3814(11) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C29B C30B 1.4045(12) . ?
C29B C34B 1.4046(12) . ?
C30B C31B 1.4045(12) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.4044(12) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.4047(12) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.4045(12) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35 C36 1.4027(11) . ?
C35 C40 1.439(5) . ?
C36 C37 1.328(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.391(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.372(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.469(6) . ?
C41 C42 1.393(6) . ?
C41 C46 1.394(6) . ?
C42 C43 1.372(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.393(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.377(6) . ?
C45 H45A 0.9500 . ?
C47 C48 1.433(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.385(6) . ?
C49 C50 1.392(6) . ?
C50 C51 1.372(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.380(7) . ?
C51 H51A 0.9500 . ?
C52 C53 1.379(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.412(7) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.391(6) . ?
C55 C56 1.393(6) . ?
C56 C57 1.381(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.369(7) . ?
C57 H57A 0.9500 . ?
C58 C59 1.384(7) . ?
C58 H58A 0.9500 . ?
C59 C60 1.392(6) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.537(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C95 C96 1.440(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.374(6) . ?
C63 C64 1.394(6) . ?
C64 C65 1.385(7) . ?
C64 H64A 0.9500 . ?
C65 C66 1.356(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.372(7) . ?
C66 H66A 0.9500 . ?
C67 C68 1.395(6) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 C70 1.540(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.383(6) . ?
C71 C76 1.401(7) . ?
C72 C73 1.392(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.355(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.385(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.375(7) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C78 1.366(7) . ?
C77 C82 1.385(7) . ?
C78 C79 1.387(7) . ?
C78 H78A 0.9500 . ?
C79 C80 1.363(9) . ?
C79 H79A 0.9500 . ?
C80 C81 1.371(9) . ?
C80 H80A 0.9500 . ?
C81 C82 1.399(7) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
C83 C88 1.383(7) . ?
C83 C84 1.389(7) . ?
C84 C85 1.405(7) . ?
C84 H84A 0.9500 . ?
C85 C86 1.377(11) . ?
C85 H85A 0.9500 . ?
C86 C87 1.384(10) . ?
C86 H86A 0.9500 . ?
C87 C88 1.410(7) . ?
C87 H87A 0.9500 . ?
C88 C89 1.454(8) . ?
C89 C90 1.392(7) . ?
C89 C94 1.424(6) . ?
C90 C91 1.376(9) . ?
C90 H90A 0.9500 . ?
C91 C92 1.375(9) . ?
C91 H91A 0.9500 . ?
C92 C93 1.388(6) . ?
C92 H92A 0.9500 . ?
C93 C94 1.391(7) . ?
C93 H93A 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
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
C35 Pt1 C46 80.86(14) . . ?
C35 Pt1 N1 173.42(12) . . ?
C46 Pt1 N1 92.71(14) . . ?
C35 Pt1 P1 84.93(8) . . ?
C46 Pt1 P1 93.91(11) . . ?
N1 Pt1 P1 96.99(9) . . ?
C35 Pt1 P3 82.91(8) . . ?
C46 Pt1 P3 97.22(11) . . ?
N1 Pt1 P3 96.59(9) . . ?
P1 Pt1 P3 161.99(4) . . ?
C35 Pt1 P2 98.52(9) . . ?
C46 Pt1 P2 178.08(12) . . ?
N1 Pt1 P2 87.95(9) . . ?
P1 Pt1 P2 84.23(4) . . ?
P3 Pt1 P2 84.49(4) . . ?
C94 Pt2 C83 79.97(19) . . ?
C94 Pt2 N2 171.61(15) . . ?
C83 Pt2 N2 92.10(17) . . ?
C94 Pt2 P6 82.95(11) . . ?
C83 Pt2 P6 98.56(12) . . ?
N2 Pt2 P6 95.65(10) . . ?
C94 Pt2 P4 84.82(11) . . ?
C83 Pt2 P4 94.86(12) . . ?
N2 Pt2 P4 98.67(10) . . ?
P6 Pt2 P4 159.96(4) . . ?
C94 Pt2 P5 100.37(13) . . ?
C83 Pt2 P5 177.76(12) . . ?
N2 Pt2 P5 87.66(9) . . ?
P6 Pt2 P5 83.68(4) . . ?
P4 Pt2 P5 82.97(4) . . ?
C7 P1 C1 108.10(19) . . ?
C7 P1 C13 106.58(19) . . ?
C1 P1 C13 109.5(2) . . ?
C7 P1 Pt1 115.44(13) . . ?
C1 P1 Pt1 112.27(16) . . ?
C13 P1 Pt1 104.61(14) . . ?
C15 P2 C21 106.2(2) . . ?
C15 P2 C14 105.8(2) . . ?
C21 P2 C14 113.8(2) . . ?
C15 P2 Pt1 114.97(14) . . ?
C21 P2 Pt1 108.31(16) . . ?
C14 P2 Pt1 107.94(14) . . ?
C23 P3 C29A 110.04(17) . . ?
C23 P3 C29B 105.86(17) . . ?
C29A P3 C29B 5.5 . . ?
C23 P3 C22 108.0(2) . . ?
C29A P3 C22 106.06(16) . . ?
C29B P3 C22 111.17(16) . . ?
C23 P3 Pt1 112.67(15) . . ?
C29A P3 Pt1 117.36(9) . . ?
C29B P3 Pt1 117.13(9) . . ?
C22 P3 Pt1 101.83(14) . . ?
C77 P4 C71 107.4(2) . . ?
C77 P4 C70 107.7(2) . . ?
C71 P4 C70 106.9(2) . . ?
C77 P4 Pt2 116.88(14) . . ?
C71 P4 Pt2 114.29(15) . . ?
C70 P4 Pt2 102.95(14) . . ?
C63 P5 C62 106.1(2) . . ?
C63 P5 C69 107.1(2) . . ?
C62 P5 C69 112.6(2) . . ?
C63 P5 Pt2 114.50(14) . . ?
C62 P5 Pt2 108.48(13) . . ?
C69 P5 Pt2 108.10(14) . . ?
C49 P6 C55 105.21(19) . . ?
C49 P6 C61 104.0(2) . . ?
C55 P6 C61 110.0(2) . . ?
C49 P6 Pt2 119.81(14) . . ?
C55 P6 Pt2 112.48(14) . . ?
C61 P6 Pt2 104.91(14) . . ?
C47 N1 Pt1 174.9(3) . . ?
C95 N2 Pt2 177.5(4) . . ?
C2 C1 C6 119.5(4) . . ?
C2 C1 P1 121.3(4) . . ?
C6 C1 P1 119.2(3) . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C12 C7 C8 118.7(4) . . ?
C12 C7 P1 121.7(3) . . ?
C8 C7 P1 119.4(3) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 P1 116.7(3) . . ?
C14 C13 H13A 108.1 . . ?
P1 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
P1 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 P2 114.0(3) . . ?
C13 C14 H14A 108.8 . . ?
P2 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
P2 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C20 118.7(4) . . ?
C16 C15 P2 119.8(4) . . ?
C20 C15 P2 121.3(3) . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 118.8(5) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20A 119.8 . . ?
C15 C20 H20A 119.8 . . ?
C22 C21 P2 113.5(3) . . ?
C22 C21 H21A 108.9 . . ?
P2 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
P2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 P3 118.9(3) . . ?
C21 C22 H22A 107.6 . . ?
P3 C22 H22A 107.6 . . ?
C21 C22 H22B 107.6 . . ?
P3 C22 H22B 107.6 . . ?
H22A C22 H22B 107.0 . . ?
C24 C23 C28 119.0(4) . . ?
C24 C23 P3 121.0(4) . . ?
C28 C23 P3 119.9(3) . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C23 120.3(5) . . ?
C27 C28 H28A 119.8 . . ?
C23 C28 H28A 119.8 . . ?
C30A C29A C34A 120.0 . . ?
C30A C29A P3 118.67(16) . . ?
C34A C29A P3 121.33(16) . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
C30B C29B C34B 120.0 . . ?
C30B C29B P3 124.25(14) . . ?
C34B C29B P3 115.67(15) . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C29B C34B H34B 120.0 . . ?
C36 C35 C40 113.2(3) . . ?
C36 C35 Pt1 131.22(16) . . ?
C40 C35 Pt1 115.6(2) . . ?
C37 C36 C35 127.3(3) . . ?
C37 C36 H36A 116.4 . . ?
C35 C36 H36A 116.4 . . ?
C36 C37 C38 117.4(4) . . ?
C36 C37 H37A 121.3 . . ?
C38 C37 H37A 121.3 . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C40 120.6(4) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C39 C40 C35 120.8(4) . . ?
C39 C40 C41 125.1(4) . . ?
C35 C40 C41 114.1(3) . . ?
C42 C41 C46 118.9(4) . . ?
C42 C41 C40 125.6(4) . . ?
C46 C41 C40 115.5(4) . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C42 C43 C44 120.0(4) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 H45A 120.5 . . ?
C44 C45 H45A 120.5 . . ?
C45 C46 C41 120.8(4) . . ?
C45 C46 Pt1 125.2(3) . . ?
C41 C46 Pt1 113.9(3) . . ?
N1 C47 C48 179.0(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119.0(4) . . ?
C54 C49 P6 120.3(3) . . ?
C50 C49 P6 120.7(4) . . ?
C51 C50 C49 120.7(5) . . ?
C51 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C50 C51 C52 120.5(5) . . ?
C50 C51 H51A 119.7 . . ?
C52 C51 H51A 119.7 . . ?
C53 C52 C51 120.2(5) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 119.3(5) . . ?
C52 C53 H53A 120.4 . . ?
C54 C53 H53A 120.4 . . ?
C49 C54 C53 120.3(5) . . ?
C49 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C60 C55 C56 120.2(4) . . ?
C60 C55 P6 121.7(3) . . ?
C56 C55 P6 118.1(3) . . ?
C57 C56 C55 119.8(4) . . ?
C57 C56 H56A 120.1 . . ?
C55 C56 H56A 120.1 . . ?
C58 C57 C56 120.4(5) . . ?
C58 C57 H57A 119.8 . . ?
C56 C57 H57A 119.8 . . ?
C57 C58 C59 120.3(5) . . ?
C57 C58 H58A 119.8 . . ?
C59 C58 H58A 119.8 . . ?
C58 C59 C60 120.3(5) . . ?
C58 C59 H59A 119.8 . . ?
C60 C59 H59A 119.8 . . ?
C55 C60 C59 119.0(5) . . ?
C55 C60 H60A 120.5 . . ?
C59 C60 H60A 120.5 . . ?
C62 C61 P6 117.4(3) . . ?
C62 C61 H61A 108.0 . . ?
P6 C61 H61A 108.0 . . ?
C62 C61 H61B 108.0 . . ?
P6 C61 H61B 108.0 . . ?
H61A C61 H61B 107.2 . . ?
N2 C95 C96 179.5(6) . . ?
C61 C62 P5 113.7(3) . . ?
C61 C62 H62A 108.8 . . ?
P5 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
P5 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C68 C63 C64 117.8(4) . . ?
C68 C63 P5 120.8(3) . . ?
C64 C63 P5 121.1(3) . . ?
C65 C64 C63 120.5(5) . . ?
C65 C64 H64A 119.7 . . ?
C63 C64 H64A 119.7 . . ?
C66 C65 C64 120.7(5) . . ?
C66 C65 H65A 119.6 . . ?
C64 C65 H65A 119.6 . . ?
C65 C66 C67 120.1(5) . . ?
C65 C66 H66A 120.0 . . ?
C67 C66 H66A 120.0 . . ?
C66 C67 C68 119.5(5) . . ?
C66 C67 H67A 120.2 . . ?
C68 C67 H67A 120.2 . . ?
C63 C68 C67 121.3(5) . . ?
C63 C68 H68A 119.3 . . ?
C67 C68 H68A 119.3 . . ?
C70 C69 P5 112.3(3) . . ?
C70 C69 H69A 109.1 . . ?
P5 C69 H69A 109.1 . . ?
C70 C69 H69B 109.1 . . ?
P5 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
C69 C70 P4 114.1(3) . . ?
C69 C70 H70A 108.7 . . ?
P4 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
P4 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C72 C71 C76 119.2(5) . . ?
C72 C71 P4 119.6(4) . . ?
C76 C71 P4 121.1(4) . . ?
C71 C72 C73 119.9(5) . . ?
C71 C72 H72A 120.1 . . ?
C73 C72 H72A 120.1 . . ?
C74 C73 C72 120.4(6) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C73 C74 C75 120.6(5) . . ?
C73 C74 H74A 119.7 . . ?
C75 C74 H74A 119.7 . . ?
C76 C75 C74 119.8(6) . . ?
C76 C75 H75A 120.1 . . ?
C74 C75 H75A 120.1 . . ?
C75 C76 C71 120.1(5) . . ?
C75 C76 H76A 119.9 . . ?
C71 C76 H76A 119.9 . . ?
C78 C77 C82 120.1(4) . . ?
C78 C77 P4 121.7(4) . . ?
C82 C77 P4 118.2(4) . . ?
C77 C78 C79 119.6(6) . . ?
C77 C78 H78A 120.2 . . ?
C79 C78 H78A 120.2 . . ?
C80 C79 C78 120.5(6) . . ?
C80 C79 H79A 119.7 . . ?
C78 C79 H79A 119.7 . . ?
C79 C80 C81 120.9(6) . . ?
C79 C80 H80A 119.6 . . ?
C81 C80 H80A 119.6 . . ?
C80 C81 C82 118.8(6) . . ?
C80 C81 H81A 120.6 . . ?
C82 C81 H81A 120.6 . . ?
C77 C82 C81 120.1(6) . . ?
C77 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C88 C83 C84 119.8(4) . . ?
C88 C83 Pt2 115.1(4) . . ?
C84 C83 Pt2 125.1(4) . . ?
C83 C84 C85 120.6(6) . . ?
C83 C84 H84A 119.7 . . ?
C85 C84 H84A 119.7 . . ?
C86 C85 C84 119.2(7) . . ?
C86 C85 H85A 120.4 . . ?
C84 C85 H85A 120.4 . . ?
C85 C86 C87 121.1(6) . . ?
C85 C86 H86A 119.5 . . ?
C87 C86 H86A 119.5 . . ?
C86 C87 C88 119.5(7) . . ?
C86 C87 H87A 120.2 . . ?
C88 C87 H87A 120.2 . . ?
C83 C88 C87 119.9(6) . . ?
C83 C88 C89 115.1(4) . . ?
C87 C88 C89 124.9(6) . . ?
C90 C89 C94 118.1(6) . . ?
C90 C89 C88 126.4(5) . . ?
C94 C89 C88 115.4(4) . . ?
C91 C90 C89 120.9(6) . . ?
C91 C90 H90A 119.5 . . ?
C89 C90 H90A 119.5 . . ?
C92 C91 C90 120.8(5) . . ?
C92 C91 H91A 119.6 . . ?
C90 C91 H91A 119.6 . . ?
C91 C92 C93 120.3(6) . . ?
C91 C92 H92A 119.9 . . ?
C93 C92 H92A 119.9 . . ?
C92 C93 C94 119.8(5) . . ?
C92 C93 H93A 120.1 . . ?
C94 C93 H93A 120.1 . . ?
C93 C94 C89 120.1(4) . . ?
C93 C94 Pt2 125.6(3) . . ?
C89 C94 Pt2 114.2(4) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full 26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max 1.756
_refine_diff_density_min -1.170
_refine_diff_density_rms 0.110
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.061 -0.061 -0.052 1249 423 ' '
_platon_squeeze_details
;
Difference electron density maps revealed the presence of disordered
BF4-, PF6-, F and lattice water molecules, which were ultimately
modeled through the
use of the SQUEEZE subroutine of the PLATON software suite. PLATON
Reference: P. v.d. Sluis & A.L. Spek. Acta Cryst. (1990), A46, 194.
One accessible void per lattice were found, comprising a
total volume of 1249 A3 and contributing a total of 423 electrons.
The void was assigned to four BF4-, two PF6-, ten F- and 5.5 water molecules,
which contribute 4 x 41 + 2 x 52 + 10 x 10 + 5.5 x 10 = 423 electrons,
and occupy about 1000 A3 in space.
The larger volume of the void may be a result of the disorder. The
contributions have been included in all derived crystal quantities.
;