#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/09/7010942.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010942
loop_
_publ_author_name
'Mokuolu, Q. Folashade'
'Avent, Anthony G.'
'Hitchcock, Peter B.'
'Love, Jason B.'
_publ_section_title
;
 Amidophosphine ligands as constructs for early--late heterobimetallic
 complexes; the formation of an anisotropic metallocage†
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2551
_journal_paper_doi               10.1039/b105698k
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C63 H69 Cl N3 P3 Pt Si3 Ti)3.5(C6D6)'
_chemical_formula_sum            'C84 H69 Cl D21 N3 P3 Pt Si3 Ti'
_chemical_formula_weight         1618.43
_chemical_name_common
;
[PtTiCl{(SiMe3)N(C6H4)P(C6H5)2}3].3.5(C6D6)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             2000-05-03T15:52:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.8860
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7739(3)
_cell_length_b                   26.2764(6)
_cell_length_c                   31.3507(6)
_cell_measurement_reflns_used    37351
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_measurement_wavelength     0.71073
_cell_volume                     15813.4(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46295
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                10181
_reflns_number_total             13842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105698k.txt
_cod_data_source_block           may200
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C84 H69 D21 Cl N3 P3 Pt Si3 Ti'
_cod_database_code               7010942
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'
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
Pt Pt 0.838195(8) 0.479744(7) 0.045591(6) 0.02327(6) Uani 1 1 d . . .
Ti Ti 0.68394(4) 0.37354(3) 0.15486(3) 0.0277(2) Uani 1 1 d . . .
Cl Cl 0.62269(7) 0.33246(6) 0.19647(4) 0.0490(4) Uani 1 1 d . . .
P1 P 0.86805(6) 0.40278(5) 0.02282(4) 0.0248(3) Uani 1 1 d . . .
P2 P 0.73677(6) 0.51702(5) 0.01079(4) 0.0274(3) Uani 1 1 d . . .
P3 P 0.90415(6) 0.51168(5) 0.10928(4) 0.0249(3) Uani 1 1 d . . .
Si1 Si 0.82879(7) 0.31598(6) 0.19913(4) 0.0342(3) Uani 1 1 d . . .
Si2 Si 0.58356(7) 0.33330(6) 0.06356(5) 0.0402(4) Uani 1 1 d . . .
Si3 Si 0.65314(7) 0.48253(6) 0.19665(4) 0.0350(3) Uani 1 1 d . . .
N1 N 0.76554(17) 0.33644(14) 0.15177(11) 0.0267(9) Uani 1 1 d . . .
N2 N 0.62699(17) 0.38365(14) 0.09739(12) 0.0270(9) Uani 1 1 d . . .
N3 N 0.71049(17) 0.43839(15) 0.18053(11) 0.0267(9) Uani 1 1 d . . .
C1 C 0.8348(2) 0.35053(17) 0.05097(13) 0.0235(10) Uani 1 1 d . . .
C2 C 0.8151(2) 0.36088(17) 0.08978(14) 0.0243(10) Uani 1 1 d . . .
H2 H 0.8217 0.3943 0.1016 0.029 Uiso 1 1 calc R . .
C3 C 0.7861(2) 0.32406(18) 0.11206(14) 0.0256(11) Uani 1 1 d . . .
C4 C 0.7784(2) 0.27503(19) 0.09478(15) 0.0324(12) Uani 1 1 d . . .
H4 H 0.759 0.2492 0.1094 0.039 Uiso 1 1 calc R . .
C5 C 0.7985(2) 0.26341(19) 0.05645(16) 0.0345(12) Uani 1 1 d . . .
H5 H 0.7933 0.2297 0.0452 0.041 Uiso 1 1 calc R . .
C6 C 0.8261(2) 0.30082(19) 0.03443(15) 0.0306(12) Uani 1 1 d . . .
H6 H 0.8391 0.2927 0.008 0.037 Uiso 1 1 calc R . .
C7 C 0.8347(2) 0.38360(18) -0.03512(15) 0.0307(11) Uani 1 1 d . . .
C8 C 0.8760(3) 0.37640(19) -0.06432(16) 0.0390(13) Uani 1 1 d . . .
H8 H 0.9251 0.3796 -0.0544 0.047 Uiso 1 1 calc R . .
C9 C 0.8468(3) 0.3645(2) -0.10811(18) 0.0548(16) Uani 1 1 d . . .
H9 H 0.8759 0.3597 -0.1279 0.066 Uiso 1 1 calc R . .
C10 C 0.7761(3) 0.3596(2) -0.12259(18) 0.0528(16) Uani 1 1 d . . .
H10 H 0.756 0.3516 -0.1525 0.063 Uiso 1 1 calc R . .
C11 C 0.7342(3) 0.3662(2) -0.09385(18) 0.0490(15) Uani 1 1 d . . .
H11 H 0.6852 0.3619 -0.1039 0.059 Uiso 1 1 calc R . .
C12 C 0.7623(2) 0.37895(19) -0.05074(16) 0.0369(12) Uani 1 1 d . . .
H12 H 0.7327 0.3846 -0.0315 0.044 Uiso 1 1 calc R . .
C13 C 0.9614(2) 0.38982(19) 0.03073(14) 0.0289(11) Uani 1 1 d . . .
C14 C 1.0030(2) 0.4307(2) 0.02560(15) 0.0377(13) Uani 1 1 d . . .
H14 H 0.9825 0.4635 0.0197 0.045 Uiso 1 1 calc R . .
C15 C 1.0739(2) 0.4252(2) 0.02889(16) 0.0466(15) Uani 1 1 d . . .
H15 H 1.1014 0.4535 0.0245 0.056 Uiso 1 1 calc R . .
C16 C 1.1036(3) 0.3780(3) 0.03868(19) 0.0558(17) Uani 1 1 d . . .
H16 H 1.152 0.3736 0.0409 0.067 Uiso 1 1 calc R . .
C17 C 1.0642(3) 0.3370(3) 0.04529(19) 0.0577(17) Uani 1 1 d . . .
H17 H 1.0855 0.3048 0.0529 0.069 Uiso 1 1 calc R . .
C18 C 0.9924(2) 0.3428(2) 0.04075(17) 0.0434(14) Uani 1 1 d . . .
H18 H 0.9649 0.3143 0.0446 0.052 Uiso 1 1 calc R . .
C19 C 0.9132(2) 0.3467(2) 0.19834(17) 0.0446(14) Uani 1 1 d . . .
H19A H 0.9079 0.3838 0.1986 0.067 Uiso 1 1 calc R . .
H19B H 0.9274 0.3364 0.1717 0.067 Uiso 1 1 calc R . .
H19C H 0.9488 0.3361 0.2243 0.067 Uiso 1 1 calc R . .
C20 C 0.8415(3) 0.2458(2) 0.19867(17) 0.0498(15) Uani 1 1 d . . .
H20A H 0.7978 0.2287 0.1992 0.075 Uiso 1 1 calc R . .
H20B H 0.8777 0.2358 0.2246 0.075 Uiso 1 1 calc R . .
H20C H 0.8559 0.236 0.172 0.075 Uiso 1 1 calc R . .
C21 C 0.7997(3) 0.3323(2) 0.24994(16) 0.0450(14) Uani 1 1 d . . .
H21A H 0.7552 0.3154 0.2492 0.068 Uiso 1 1 calc R . .
H21B H 0.7938 0.3693 0.2514 0.068 Uiso 1 1 calc R . .
H21C H 0.8348 0.3209 0.2758 0.068 Uiso 1 1 calc R . .
C22 C 0.6670(2) 0.49786(18) 0.03723(14) 0.0253(11) Uani 1 1 d . . .
C23 C 0.6712(2) 0.45017(18) 0.05665(13) 0.0244(11) Uani 1 1 d . . .
H23 H 0.7103 0.4291 0.0567 0.029 Uiso 1 1 calc R . .
C24 C 0.6192(2) 0.43248(18) 0.07606(13) 0.0259(11) Uani 1 1 d . . .
C25 C 0.5602(2) 0.46251(19) 0.07306(15) 0.0308(12) Uani 1 1 d . . .
H25 H 0.5225 0.4501 0.0841 0.037 Uiso 1 1 calc R . .
C26 C 0.5562(2) 0.51025(19) 0.05410(15) 0.0323(12) Uani 1 1 d . . .
H26 H 0.5164 0.5308 0.0532 0.039 Uiso 1 1 calc R . .
C27 C 0.6090(2) 0.52865(19) 0.03641(14) 0.0318(12) Uani 1 1 d . . .
H27 H 0.606 0.5617 0.0239 0.038 Uiso 1 1 calc R . .
C28 C 0.6959(2) 0.5013(2) -0.04685(15) 0.0327(12) Uani 1 1 d . . .
C29 C 0.7352(2) 0.5038(2) -0.07806(16) 0.0396(13) Uani 1 1 d . . .
H29 H 0.7828 0.5135 -0.0692 0.047 Uiso 1 1 calc R . .
C30 C 0.7063(3) 0.4923(2) -0.12189(16) 0.0453(15) Uani 1 1 d . . .
H30 H 0.7339 0.4948 -0.1428 0.054 Uiso 1 1 calc R . .
C31 C 0.6376(2) 0.4774(2) -0.13507(16) 0.0447(14) Uani 1 1 d . . .
H31 H 0.6175 0.47 -0.1651 0.054 Uiso 1 1 calc R . .
C32 C 0.5988(3) 0.4734(2) -0.10467(17) 0.0548(17) Uani 1 1 d . . .
H32 H 0.5517 0.4626 -0.1135 0.066 Uiso 1 1 calc R . .
C33 C 0.6277(2) 0.4849(2) -0.06081(16) 0.0459(15) Uani 1 1 d . . .
H33 H 0.6 0.4814 -0.04 0.055 Uiso 1 1 calc R . .
C34 C 0.7278(2) 0.5863(2) 0.01071(18) 0.0362(13) Uani 1 1 d . . .
C35 C 0.7007(3) 0.6153(2) -0.0271(2) 0.0551(17) Uani 1 1 d . . .
H35 H 0.6865 0.5992 -0.055 0.066 Uiso 1 1 calc R . .
C36 C 0.6946(3) 0.6680(3) -0.0236(3) 0.073(2) Uani 1 1 d . . .
H36 H 0.677 0.6878 -0.0493 0.088 Uiso 1 1 calc R . .
C37 C 0.7137(3) 0.6912(3) 0.0160(3) 0.080(2) Uani 1 1 d . . .
H37 H 0.7081 0.727 0.0177 0.096 Uiso 1 1 calc R . .
C38 C 0.7410(3) 0.6640(3) 0.0539(3) 0.071(2) Uani 1 1 d . . .
H38 H 0.7548 0.6808 0.0814 0.085 Uiso 1 1 calc R . .
C39 C 0.7479(3) 0.6115(2) 0.0510(2) 0.0524(16) Uani 1 1 d . . .
H39 H 0.7667 0.5924 0.0768 0.063 Uiso 1 1 calc R . .
C40 C 0.4887(3) 0.3473(3) 0.0448(2) 0.072(2) Uani 1 1 d . . .
H40A H 0.482 0.3795 0.0285 0.108 Uiso 1 1 calc R . .
H40B H 0.4684 0.35 0.0703 0.108 Uiso 1 1 calc R . .
H40C H 0.4656 0.3198 0.0256 0.108 Uiso 1 1 calc R . .
C41 C 0.5953(3) 0.2722(2) 0.09431(19) 0.0567(16) Uani 1 1 d . . .
H41A H 0.6451 0.2646 0.1043 0.085 Uiso 1 1 calc R . .
H41B H 0.5721 0.2448 0.0751 0.085 Uiso 1 1 calc R . .
H41C H 0.5749 0.275 0.1198 0.085 Uiso 1 1 calc R . .
C42 C 0.6213(3) 0.3292(2) 0.01440(17) 0.0524(15) Uani 1 1 d . . .
H42A H 0.6147 0.3617 -0.0014 0.079 Uiso 1 1 calc R . .
H42B H 0.5979 0.302 -0.0051 0.079 Uiso 1 1 calc R . .
H42C H 0.6712 0.3216 0.0239 0.079 Uiso 1 1 calc R . .
C43 C 0.8736(2) 0.49215(17) 0.15795(14) 0.0252(11) Uani 1 1 d . . .
C44 C 0.8047(2) 0.47478(17) 0.15212(14) 0.0246(10) Uani 1 1 d . . .
H44 H 0.7744 0.475 0.1236 0.03 Uiso 1 1 calc R . .
C45 C 0.7802(2) 0.45721(17) 0.18773(14) 0.0243(10) Uani 1 1 d . . .
C46 C 0.8244(2) 0.45900(18) 0.22921(15) 0.0287(11) Uani 1 1 d . . .
H46 H 0.8082 0.4478 0.2538 0.034 Uiso 1 1 calc R . .
C47 C 0.8919(2) 0.47679(19) 0.23546(15) 0.0357(12) Uani 1 1 d . . .
H47 H 0.9216 0.4777 0.2642 0.043 Uiso 1 1 calc R . .
C48 C 0.9163(2) 0.49332(18) 0.19988(15) 0.0310(12) Uani 1 1 d . . .
H48 H 0.9627 0.5055 0.2044 0.037 Uiso 1 1 calc R . .
C49 C 0.9953(2) 0.49099(18) 0.12680(14) 0.0272(11) Uani 1 1 d . . .
C50 C 1.0078(2) 0.4390(2) 0.13217(14) 0.0341(12) Uani 1 1 d . . .
H50 H 0.9694 0.4162 0.127 0.041 Uiso 1 1 calc R . .
C51 C 1.0747(2) 0.4195(2) 0.14488(15) 0.0383(13) Uani 1 1 d . . .
H51 H 1.0822 0.3839 0.149 0.046 Uiso 1 1 calc R . .
C52 C 1.1307(2) 0.4529(2) 0.15143(16) 0.0439(14) Uani 1 1 d . . .
H52 H 1.177 0.4402 0.1595 0.053 Uiso 1 1 calc R . .
C53 C 1.1195(3) 0.5038(2) 0.14630(18) 0.0482(15) Uani 1 1 d . . .
H53 H 1.158 0.5265 0.1511 0.058 Uiso 1 1 calc R . .
C54 C 1.0520(2) 0.5231(2) 0.13405(16) 0.0375(12) Uani 1 1 d . . .
H54 H 1.045 0.5588 0.1306 0.045 Uiso 1 1 calc R . .
C55 C 0.9120(2) 0.58074(18) 0.11547(15) 0.0281(11) Uani 1 1 d . . .
C56 C 0.9329(3) 0.6084(2) 0.08318(17) 0.0433(14) Uani 1 1 d . . .
H56 H 0.9446 0.5909 0.0594 0.052 Uiso 1 1 calc R . .
C57 C 0.9370(3) 0.6606(2) 0.0848(2) 0.0543(16) Uani 1 1 d . . .
H57 H 0.9529 0.6785 0.0627 0.065 Uiso 1 1 calc R . .
C58 C 0.9182(3) 0.6872(2) 0.1181(2) 0.0589(17) Uani 1 1 d . . .
H58 H 0.9204 0.7233 0.1191 0.071 Uiso 1 1 calc R . .
C59 C 0.8961(3) 0.6602(2) 0.1500(2) 0.0616(17) Uani 1 1 d . . .
H59 H 0.8826 0.6779 0.173 0.074 Uiso 1 1 calc R . .
C60 C 0.8934(3) 0.6079(2) 0.14899(17) 0.0457(14) Uani 1 1 d . . .
H60 H 0.8785 0.5901 0.1715 0.055 Uiso 1 1 calc R . .
C61 C 0.5631(2) 0.4564(2) 0.18693(18) 0.0494(15) Uani 1 1 d . . .
H61A H 0.5637 0.4252 0.204 0.074 Uiso 1 1 calc R . .
H61B H 0.5456 0.4489 0.1556 0.074 Uiso 1 1 calc R . .
H61C H 0.5327 0.4816 0.196 0.074 Uiso 1 1 calc R . .
C62 C 0.6818(3) 0.4966(2) 0.25688(16) 0.0517(15) Uani 1 1 d . . .
H62A H 0.6801 0.4653 0.2736 0.078 Uiso 1 1 calc R . .
H62B H 0.6507 0.522 0.2648 0.078 Uiso 1 1 calc R . .
H62C H 0.7296 0.5097 0.2637 0.078 Uiso 1 1 calc R . .
C63 C 0.6561(3) 0.5418(2) 0.16545(17) 0.0464(14) Uani 1 1 d . . .
H63A H 0.7041 0.5543 0.1715 0.07 Uiso 1 1 calc R . .
H63B H 0.6264 0.5676 0.1744 0.07 Uiso 1 1 calc R . .
H63C H 0.6393 0.535 0.1339 0.07 Uiso 1 1 calc R . .
C64 C 1.0516(7) 0.2513(4) 0.1549(6) 0.066(6) Uani 0.5 1 d PG A 1
H64 H 1.0461 0.2789 0.1734 0.08 Uiso 0.5 1 calc PR A 1
C65 C 1.1161(5) 0.2280(8) 0.1602(4) 0.061(5) Uani 0.5 1 d PG A 1
H65 H 1.1548 0.2396 0.1823 0.073 Uiso 0.5 1 calc PR A 1
C66 C 1.1242(10) 0.1877(7) 0.1331(6) 0.081(9) Uani 0.5 1 d PG A 1
H66 H 1.1683 0.1718 0.1367 0.097 Uiso 0.5 1 calc PR A 1
C67 C 1.0677(15) 0.1707(7) 0.1007(7) 0.120(11) Uani 0.5 1 d PG A 1
H67 H 1.0732 0.1432 0.0822 0.143 Uiso 0.5 1 calc PR A 1
C68 C 1.0031(11) 0.1941(10) 0.0955(6) 0.125(13) Uani 0.5 1 d PG A 1
H68 H 0.9645 0.1825 0.0733 0.15 Uiso 0.5 1 calc PR A 1
C69 C 0.9951(4) 0.2344(8) 0.1225(7) 0.064(6) Uani 0.5 1 d PG A 1
H69 H 0.9509 0.2503 0.1189 0.077 Uiso 0.5 1 calc PR A 1
C70 C 0.8220(8) 0.6100(4) 0.2508(3) 0.114(4) Uani 1 1 d . B 1
H70 H 0.7974 0.5799 0.2397 0.136 Uiso 1 1 calc R B 1
C71 C 0.7878(4) 0.6589(6) 0.2485(3) 0.122(4) Uani 1 1 d . B 1
H71 H 0.7395 0.6628 0.2354 0.146 Uiso 1 1 calc R B 1
C72 C 0.8299(6) 0.7001(3) 0.2666(3) 0.098(3) Uani 1 1 d . B 1
H72 H 0.8103 0.7332 0.2661 0.118 Uiso 1 1 calc R B 1
C73 C 0.8961(5) 0.6930(4) 0.2841(3) 0.098(3) Uani 1 1 d . B 1
H73 H 0.924 0.7214 0.2963 0.118 Uiso 1 1 calc R B 1
C74 C 0.9252(5) 0.6485(5) 0.2855(3) 0.114(3) Uani 1 1 d . B 1
H74 H 0.9734 0.6448 0.2987 0.136 Uiso 1 1 calc R B 1
C75 C 0.8895(8) 0.6096(3) 0.2692(3) 0.107(4) Uani 1 1 d . B 1
H75 H 0.9133 0.578 0.2704 0.128 Uiso 1 1 calc R B 1
C76 C 0.8174(5) 0.7860(3) 0.1698(3) 0.093(2) Uani 1 1 d . C 1
H76 H 0.7988 0.7532 0.1727 0.112 Uiso 1 1 calc R C 1
C77 C 0.8861(5) 0.7958(3) 0.1875(3) 0.091(2) Uani 1 1 d . C 1
H77 H 0.9148 0.7702 0.204 0.109 Uiso 1 1 calc R C 1
C78 C 0.9142(5) 0.8423(4) 0.1818(3) 0.098(3) Uani 1 1 d . C 1
H78 H 0.9623 0.8488 0.1935 0.117 Uiso 1 1 calc R C 1
C79 C 0.8710(6) 0.8797(4) 0.1585(3) 0.117(3) Uani 1 1 d . C 1
H79 H 0.8893 0.912 0.1535 0.141 Uiso 1 1 calc R C 1
C80 C 0.8021(6) 0.8694(4) 0.1429(3) 0.111(4) Uani 1 1 d . C 1
H80 H 0.7721 0.8955 0.1281 0.133 Uiso 1 1 calc R C 1
C81 C 0.7754(4) 0.8237(4) 0.1480(3) 0.098(3) Uani 1 1 d . C 1
H81 H 0.7272 0.8175 0.1363 0.118 Uiso 1 1 calc R C 1
C82 C 0.5659(5) 0.6259(3) 0.2446(6) 0.104(3) Uani 1 1 d . . 1
H82 H 0.6121 0.6258 0.2409 0.125 Uiso 1 1 calc R . 1
C83 C 0.5119(9) 0.6261(3) 0.2099(4) 0.108(3) Uani 1 1 d . D 1
H83 H 0.5201 0.6263 0.1813 0.129 Uiso 1 1 calc R D 1
C84 C 0.4459(7) 0.6259(3) 0.2144(4) 0.104(3) Uani 1 1 d . . 1
H84 H 0.4079 0.6259 0.1893 0.125 Uiso 1 1 calc R . 1
C64A C 1.0937(17) 0.2415(7) 0.1521(6) 0.147(17) Uani 0.5 1 d PG E 2
H64A H 1.1177 0.2658 0.1727 0.176 Uiso 0.5 1 calc PR E 2
C65A C 1.1303(7) 0.2026(11) 0.1378(10) 0.122(14) Uani 0.5 1 d PG E 2
H65A H 1.1794 0.2003 0.1485 0.146 Uiso 0.5 1 calc PR E 2
C66A C 1.0952(10) 0.1670(8) 0.1077(9) 0.086(8) Uani 0.5 1 d PG E 2
H66A H 1.1203 0.1404 0.0978 0.103 Uiso 0.5 1 calc PR E 2
C67A C 1.0234(11) 0.1704(6) 0.0919(5) 0.082(7) Uani 0.5 1 d PG E 2
H67A H 0.9994 0.1461 0.0713 0.099 Uiso 0.5 1 calc PR E 2
C68A C 0.9867(6) 0.2093(9) 0.1063(6) 0.067(6) Uani 0.5 1 d PG E 2
H68A H 0.9376 0.2116 0.0955 0.08 Uiso 0.5 1 calc PR E 2
C69A C 1.0218(17) 0.2449(6) 0.1364(5) 0.093(10) Uani 0.5 1 d PG E 2
H69A H 0.9968 0.2715 0.1462 0.111 Uiso 0.5 1 calc PR E 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt P3 121.35(4) . . ?
P2 Pt P1 120.09(4) . . ?
P3 Pt P1 117.95(4) . . ?
N2 Ti N3 108.44(16) . . ?
N2 Ti N1 109.84(15) . . ?
N3 Ti N1 109.15(15) . . ?
N2 Ti Cl 109.68(11) . . ?
N3 Ti Cl 108.40(11) . . ?
N1 Ti Cl 111.27(12) . . ?
C13 P1 C1 105.1(2) . . ?
C13 P1 C7 101.1(2) . . ?
C1 P1 C7 100.6(2) . . ?
C13 P1 Pt 116.88(16) . . ?
C1 P1 Pt 111.38(14) . . ?
C7 P1 Pt 119.59(16) . . ?
C34 P2 C22 100.9(2) . . ?
C34 P2 C28 101.6(2) . . ?
C22 P2 C28 100.4(2) . . ?
C34 P2 Pt 120.40(16) . . ?
C22 P2 Pt 109.71(15) . . ?
C28 P2 Pt 120.39(16) . . ?
C55 P3 C49 102.1(2) . . ?
C55 P3 C43 103.0(2) . . ?
C49 P3 C43 99.39(19) . . ?
C55 P3 Pt 118.49(15) . . ?
C49 P3 Pt 118.01(15) . . ?
C43 P3 Pt 113.10(14) . . ?
N1 Si1 C19 108.1(2) . . ?
N1 Si1 C20 111.2(2) . . ?
C19 Si1 C20 107.8(3) . . ?
N1 Si1 C21 110.1(2) . . ?
C19 Si1 C21 111.9(2) . . ?
C20 Si1 C21 107.7(2) . . ?
N2 Si2 C41 110.5(2) . . ?
N2 Si2 C40 110.3(2) . . ?
C41 Si2 C40 109.0(3) . . ?
N2 Si2 C42 107.6(2) . . ?
C41 Si2 C42 110.6(3) . . ?
C40 Si2 C42 108.8(3) . . ?
N3 Si3 C63 107.2(2) . . ?
N3 Si3 C61 111.3(2) . . ?
C63 Si3 C61 111.9(2) . . ?
N3 Si3 C62 110.8(2) . . ?
C63 Si3 C62 109.1(3) . . ?
C61 Si3 C62 106.5(2) . . ?
C3 N1 Si1 111.5(3) . . ?
C3 N1 Ti 125.4(3) . . ?
Si1 N1 Ti 123.08(19) . . ?
C24 N2 Si2 113.8(3) . . ?
C24 N2 Ti 122.6(3) . . ?
Si2 N2 Ti 123.5(2) . . ?
C45 N3 Si3 112.7(3) . . ?
C45 N3 Ti 122.3(3) . . ?
Si3 N3 Ti 125.03(19) . . ?
C2 C1 C6 118.1(4) . . ?
C2 C1 P1 118.8(3) . . ?
C6 C1 P1 123.1(3) . . ?
C1 C2 C3 122.5(4) . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 N1 120.9(4) . . ?
C4 C3 N1 121.3(4) . . ?
C5 C4 C3 120.8(4) . . ?
C4 C5 C6 120.3(5) . . ?
C5 C6 C1 120.4(4) . . ?
C8 C7 C12 118.3(4) . . ?
C8 C7 P1 124.2(4) . . ?
C12 C7 P1 117.5(3) . . ?
C7 C8 C9 120.9(5) . . ?
C10 C9 C8 119.8(5) . . ?
C9 C10 C11 120.0(5) . . ?
C10 C11 C12 120.7(5) . . ?
C11 C12 C7 120.3(5) . . ?
C18 C13 C14 118.5(4) . . ?
C18 C13 P1 125.0(4) . . ?
C14 C13 P1 116.5(4) . . ?
C13 C14 C15 121.8(5) . . ?
C16 C15 C14 118.6(5) . . ?
C17 C16 C15 120.9(5) . . ?
C16 C17 C18 119.8(5) . . ?
C13 C18 C17 120.3(5) . . ?
C23 C22 C27 119.5(4) . . ?
C23 C22 P2 118.2(3) . . ?
C27 C22 P2 122.2(4) . . ?
C22 C23 C24 121.4(4) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 N2 122.1(4) . . ?
C23 C24 N2 119.5(4) . . ?
C26 C25 C24 120.2(4) . . ?
C27 C26 C25 121.3(4) . . ?
C26 C27 C22 119.1(5) . . ?
C33 C28 C29 117.4(4) . . ?
C33 C28 P2 123.0(4) . . ?
C29 C28 P2 119.5(4) . . ?
C30 C29 C28 121.3(4) . . ?
C31 C30 C29 120.0(4) . . ?
C32 C31 C30 119.5(5) . . ?
C31 C32 C33 120.6(5) . . ?
C28 C33 C32 121.2(4) . . ?
C39 C34 C35 118.4(5) . . ?
C39 C34 P2 117.6(4) . . ?
C35 C34 P2 124.0(5) . . ?
C36 C35 C34 119.7(6) . . ?
C37 C36 C35 120.5(7) . . ?
C36 C37 C38 121.4(7) . . ?
C37 C38 C39 118.8(7) . . ?
C38 C39 C34 121.2(6) . . ?
C48 C43 C44 118.8(4) . . ?
C48 C43 P3 122.3(3) . . ?
C44 C43 P3 118.8(3) . . ?
C45 C44 C43 121.0(4) . . ?
C46 C45 C44 118.5(4) . . ?
C46 C45 N3 121.9(4) . . ?
C44 C45 N3 119.6(4) . . ?
C45 C46 C47 121.0(4) . . ?
C46 C47 C48 120.1(4) . . ?
C43 C48 C47 120.5(4) . . ?
C54 C49 C50 117.8(4) . . ?
C54 C49 P3 124.7(4) . . ?
C50 C49 P3 117.4(3) . . ?
C51 C50 C49 121.9(5) . . ?
C50 C51 C52 118.7(5) . . ?
C53 C52 C51 120.2(5) . . ?
C52 C53 C54 120.6(5) . . ?
C49 C54 C53 120.7(5) . . ?
C56 C55 C60 117.4(5) . . ?
C56 C55 P3 118.4(4) . . ?
C60 C55 P3 124.0(4) . . ?
C57 C56 C55 121.5(5) . . ?
C56 C57 C58 120.6(5) . . ?
C57 C58 C59 118.4(5) . . ?
C60 C59 C58 121.1(5) . . ?
C59 C60 C55 120.9(5) . . ?
C65 C64 C69 120 . . ?
C66 C65 C64 120 . . ?
C67 C66 C65 120 . . ?
C66 C67 C68 120 . . ?
C67 C68 C69 120 . . ?
C68 C69 C64 120 . . ?
C75 C70 C71 116.2(9) . . ?
C72 C71 C70 116.2(8) . . ?
C73 C72 C71 119.9(8) . . ?
C74 C73 C72 122.1(10) . . ?
C75 C74 C73 120.7(10) . . ?
C74 C75 C70 124.9(10) . . ?
C77 C76 C81 119.5(9) . . ?
C76 C77 C78 120.7(8) . . ?
C77 C78 C79 118.8(9) . . ?
C80 C79 C78 119.0(9) . . ?
C81 C80 C79 121.8(9) . . ?
C80 C81 C76 120.1(9) . . ?
C83 C82 C84 119.2(8) . 2_655 ?
C82 C83 C84 121.4(8) . . ?
C83 C84 C82 119.3(8) . 2_655 ?
C65A C64A C69A 120 . . ?
C66A C65A C64A 120 . . ?
C65A C66A C67A 120 . . ?
C68A C67A C66A 120 . . ?
C67A C68A C69A 120 . . ?
C68A C69A C64A 120 . . ?
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
Pt P2 2.2631(12) . ?
Pt P3 2.2677(12) . ?
Pt P1 2.2696(12) . ?
Ti N2 1.900(4) . ?
Ti N3 1.904(4) . ?
Ti N1 1.907(3) . ?
Ti Cl 2.2565(14) . ?
P1 C13 1.834(4) . ?
P1 C1 1.837(4) . ?
P1 C7 1.847(5) . ?
P2 C34 1.830(5) . ?
P2 C22 1.841(4) . ?
P2 C28 1.840(5) . ?
P3 C55 1.827(5) . ?
P3 C49 1.836(4) . ?
P3 C43 1.843(4) . ?
Si1 N1 1.779(4) . ?
Si1 C19 1.860(5) . ?
Si1 C20 1.862(5) . ?
Si1 C21 1.869(5) . ?
Si2 N2 1.782(4) . ?
Si2 C41 1.859(6) . ?
Si2 C40 1.863(5) . ?
Si2 C42 1.870(5) . ?
Si3 N3 1.778(4) . ?
Si3 C63 1.848(5) . ?
Si3 C61 1.863(5) . ?
Si3 C62 1.873(5) . ?
N1 C3 1.437(5) . ?
N2 C24 1.438(6) . ?
N3 C45 1.430(5) . ?
C1 C2 1.390(6) . ?
C1 C6 1.401(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.392(6) . ?
C4 C5 1.388(6) . ?
C5 C6 1.386(6) . ?
C7 C8 1.379(6) . ?
C7 C12 1.402(6) . ?
C8 C9 1.392(7) . ?
C9 C10 1.368(8) . ?
C10 C11 1.374(7) . ?
C11 C12 1.374(7) . ?
C13 C18 1.381(7) . ?
C13 C14 1.387(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.377(8) . ?
C16 C17 1.375(8) . ?
C17 C18 1.401(7) . ?
C22 C23 1.387(6) . ?
C22 C27 1.399(6) . ?
C23 C24 1.395(5) . ?
C24 C25 1.394(6) . ?
C25 C26 1.382(6) . ?
C26 C27 1.382(6) . ?
C28 C33 1.385(6) . ?
C28 C29 1.390(6) . ?
C29 C30 1.389(7) . ?
C30 C31 1.378(7) . ?
C31 C32 1.363(6) . ?
C32 C33 1.390(7) . ?
C34 C39 1.396(7) . ?
C34 C35 1.403(7) . ?
C35 C36 1.397(9) . ?
C36 C37 1.353(10) . ?
C37 C38 1.383(10) . ?
C38 C39 1.390(8) . ?
C43 C48 1.382(6) . ?
C43 C44 1.407(6) . ?
C44 C45 1.398(6) . ?
C45 C46 1.383(6) . ?
C46 C47 1.383(6) . ?
C47 C48 1.387(6) . ?
C49 C54 1.378(6) . ?
C49 C50 1.392(7) . ?
C50 C51 1.385(6) . ?
C51 C52 1.390(7) . ?
C52 C53 1.359(7) . ?
C53 C54 1.392(7) . ?
C55 C56 1.388(6) . ?
C55 C60 1.391(6) . ?
C56 C57 1.373(7) . ?
C57 C58 1.380(7) . ?
C58 C59 1.381(8) . ?
C59 C60 1.374(7) . ?
C64 C65 1.39 . ?
C64 C69 1.39 . ?
C65 C66 1.39 . ?
C66 C67 1.39 . ?
C67 C68 1.39 . ?
C68 C69 1.39 . ?
C70 C75 1.320(13) . ?
C70 C71 1.445(13) . ?
C71 C72 1.400(13) . ?
C72 C73 1.306(11) . ?
C73 C74 1.301(11) . ?
C74 C75 1.275(12) . ?
C76 C77 1.363(10) . ?
C76 C81 1.368(10) . ?
C77 C78 1.372(10) . ?
C78 C79 1.389(11) . ?
C79 C80 1.359(12) . ?
C80 C81 1.336(11) . ?
C82 C83 1.329(12) . ?
C82 C84 1.357(12) 2_655 ?
C83 C84 1.347(12) . ?
C84 C82 1.357(12) 2_655 ?
C64A C65A 1.39 . ?
C64A C69A 1.39 . ?
C65A C66A 1.39 . ?
C66A C67A 1.39 . ?
C67A C68A 1.39 . ?
C68A C69A 1.39 . ?
