#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014169.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_7014169
loop_
_publ_author_name
'Mokuolu, Q. Folashade'
'Duckmanton, Paul A.'
'Hitchcock, Peter B.'
'Wilson, Claire'
'Blake, Alexander J.'
'Shukla, Lena'
'Love, Jason B.'
_publ_section_title
;
 Early-late, mixed-metal compounds supported by amidophosphine ligands.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1960
_journal_page_last               1970
_journal_paper_doi               10.1039/b402409e
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C54 H66 Cl4 N2 P2 Pt1 Ti1).4(C6 D6)'
_chemical_formula_sum            'C78 H66 Cl4 D24 N2 P2 Pt Ti'
_chemical_formula_weight         1526.42
_chemical_name_common
;
[PtCl2{PPh2C6H3NCHiPr2}2TiCl2].4(C6D6)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-09-05T10:00:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.863(2)
_cell_angle_beta                 97.797(4)
_cell_angle_gamma                103.977(4)
_cell_formula_units_Z            2
_cell_length_a                   13.8106(6)
_cell_length_b                   15.2893(10)
_cell_length_c                   19.2600(13)
_cell_measurement_reflns_used    28261
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     3658.0(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19127
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         9883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+6.7635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                8162
_reflns_number_total             9883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402409e.txt
_cod_data_source_block           sep401
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78 H66 D24 Cl4 N2 P2 Pt Ti'
_cod_database_code               7014169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.70343(2) 0.85818(2) 0.510804(15) 0.02964(12) Uani 1 1 d . . .
Ti Ti 0.74450(9) 1.06875(10) 0.93332(7) 0.0346(3) Uani 1 1 d . . .
Cl1 Cl 0.64146(14) 0.89585(14) 0.40848(10) 0.0416(5) Uani 1 1 d . . .
Cl2 Cl 0.64549(15) 0.69716(14) 0.43023(10) 0.0436(5) Uani 1 1 d . . .
Cl3 Cl 0.87542(15) 1.14379(16) 1.03507(11) 0.0508(5) Uani 1 1 d . . .
Cl4 Cl 0.60677(15) 1.06735(16) 0.98287(11) 0.0480(5) Uani 1 1 d . . .
P1 P 0.75129(13) 1.01504(14) 0.58419(10) 0.0289(4) Uani 1 1 d . . .
P2 P 0.75503(13) 0.79574(14) 0.59696(10) 0.0312(4) Uani 1 1 d . . .
N1 N 0.7505(4) 1.1485(4) 0.8744(3) 0.0344(15) Uani 1 1 d . . .
N2 N 0.7404(4) 0.9390(4) 0.8851(3) 0.0320(14) Uani 1 1 d . . .
C1 C 0.6962(5) 1.0298(5) 0.6667(4) 0.0266(16) Uani 1 1 d . . .
C2 C 0.7490(5) 1.0875(5) 0.7385(4) 0.0301(17) Uani 1 1 d . . .
H2 H 0.8188 1.1235 0.7478 0.036 Uiso 1 1 calc R . .
C3 C 0.6996(5) 1.0934(5) 0.7982(4) 0.0290(16) Uani 1 1 d . . .
C4 C 0.5959(5) 1.0418(5) 0.7822(4) 0.0339(18) Uani 1 1 d . . .
H4 H 0.5612 1.0458 0.8219 0.041 Uiso 1 1 calc R . .
C5 C 0.5437(5) 0.9855(5) 0.7103(4) 0.0344(18) Uani 1 1 d . . .
H5 H 0.4731 0.9511 0.7004 0.041 Uiso 1 1 calc R . .
C6 C 0.5930(5) 0.9787(5) 0.6526(4) 0.0319(17) Uani 1 1 d . . .
H6 H 0.5567 0.9392 0.6028 0.038 Uiso 1 1 calc R . .
C7 C 0.8887(5) 1.0758(5) 0.6133(4) 0.0301(17) Uani 1 1 d . . .
C8 C 0.9272(6) 1.1731(6) 0.6560(4) 0.041(2) Uani 1 1 d . . .
H8 H 0.8815 1.2082 0.6726 0.05 Uiso 1 1 calc R . .
C9 C 1.0322(6) 1.2201(6) 0.6750(4) 0.046(2) Uani 1 1 d . . .
H9 H 1.0581 1.2865 0.7052 0.056 Uiso 1 1 calc R . .
C10 C 1.0987(6) 1.1691(7) 0.6493(5) 0.047(2) Uani 1 1 d . . .
H10 H 1.1703 1.2008 0.6618 0.056 Uiso 1 1 calc R . .
C11 C 1.0616(6) 1.0734(7) 0.6062(5) 0.045(2) Uani 1 1 d . . .
H11 H 1.1077 1.0393 0.5885 0.054 Uiso 1 1 calc R . .
C12 C 0.9575(5) 1.0257(6) 0.5880(4) 0.0351(18) Uani 1 1 d . . .
H12 H 0.9327 0.959 0.5583 0.042 Uiso 1 1 calc R . .
C13 C 0.7098(5) 1.0967(5) 0.5436(4) 0.0329(17) Uani 1 1 d . . .
C14 C 0.6292(5) 1.1318(6) 0.5613(4) 0.0365(18) Uani 1 1 d . . .
H14 H 0.5921 1.1117 0.5946 0.044 Uiso 1 1 calc R . .
C15 C 0.6021(6) 1.1964(6) 0.5305(5) 0.053(2) Uani 1 1 d . . .
H15 H 0.5485 1.2221 0.5443 0.063 Uiso 1 1 calc R . .
C16 C 0.6528(6) 1.2225(7) 0.4806(5) 0.055(2) Uani 1 1 d . . .
H16 H 0.6331 1.2653 0.4588 0.066 Uiso 1 1 calc R . .
C17 C 0.7318(7) 1.1878(6) 0.4616(5) 0.053(2) Uani 1 1 d . . .
H17 H 0.7675 1.2071 0.4273 0.064 Uiso 1 1 calc R . .
C18 C 0.7588(6) 1.1252(6) 0.4923(4) 0.0419(19) Uani 1 1 d . . .
H18 H 0.8128 1.1004 0.4781 0.05 Uiso 1 1 calc R . .
C19 C 0.7926(6) 1.2552(6) 0.9043(5) 0.056(2) Uani 1 1 d . . .
H19 H 0.8025 1.264 0.9587 0.067 Uiso 1 1 calc R . .
C20 C 0.7128(7) 1.3078(7) 0.9012(6) 0.069(3) Uani 1 1 d . . .
C21 C 0.6714(9) 1.2944(9) 0.8123(7) 0.093(4) Uani 1 1 d . . .
H21A H 0.7293 1.3205 0.7928 0.139 Uiso 1 1 calc R . .
H21B H 0.6208 1.3291 0.8091 0.139 Uiso 1 1 calc R . .
H21C H 0.6397 1.2258 0.7827 0.139 Uiso 1 1 calc R . .
C22 C 0.7474(8) 1.4142(7) 0.9378(6) 0.076(3) Uani 1 1 d . . .
H22A H 0.8126 1.4408 0.9261 0.114 Uiso 1 1 calc R . .
H22B H 0.7568 1.4314 0.9922 0.114 Uiso 1 1 calc R . .
H22C H 0.6959 1.4409 0.9194 0.114 Uiso 1 1 calc R . .
C23 C 0.6144(8) 1.2634(8) 0.9156(7) 0.085(3) Uani 1 1 d . . .
H23A H 0.5944 1.1934 0.8902 0.127 Uiso 1 1 calc R . .
H23B H 0.5619 1.2887 0.8966 0.127 Uiso 1 1 calc R . .
H23C H 0.6213 1.2784 0.9697 0.127 Uiso 1 1 calc R . .
C24 C 0.9088(6) 1.3010(6) 0.9050(5) 0.048(2) Uani 1 1 d . . .
C25 C 0.9636(7) 1.3720(7) 0.9855(6) 0.073(3) Uani 1 1 d . . .
H25A H 0.9534 1.3385 1.0212 0.11 Uiso 1 1 calc R . .
H25B H 0.935 1.4261 0.9979 0.11 Uiso 1 1 calc R . .
H25C H 1.0371 1.3962 0.9883 0.11 Uiso 1 1 calc R . .
C26 C 0.9243(8) 1.3516(8) 0.8494(7) 0.078(3) Uani 1 1 d . . .
H26A H 0.8893 1.3063 0.7987 0.118 Uiso 1 1 calc R . .
H26B H 0.9977 1.3754 0.8519 0.118 Uiso 1 1 calc R . .
H26C H 0.8959 1.4059 0.8615 0.118 Uiso 1 1 calc R . .
C27 C 0.9661(6) 1.2235(6) 0.8891(5) 0.050(2) Uani 1 1 d . . .
H27A H 0.9589 1.1902 0.9251 0.074 Uiso 1 1 calc R . .
H27B H 1.0388 1.2547 0.8941 0.074 Uiso 1 1 calc R . .
H27C H 0.9365 1.1768 0.8382 0.074 Uiso 1 1 calc R . .
C28 C 0.8079(5) 0.8694(5) 0.6966(4) 0.0283(16) Uani 1 1 d . . .
C29 C 0.7500(5) 0.8725(5) 0.7505(4) 0.0286(16) Uani 1 1 d . . .
H29 H 0.6794 0.8367 0.7363 0.034 Uiso 1 1 calc R . .
C30 C 0.7959(5) 0.9285(5) 0.8261(4) 0.0283(16) Uani 1 1 d . . .
C31 C 0.8974(5) 0.9832(5) 0.8448(4) 0.0312(17) Uani 1 1 d . . .
H31 H 0.9287 1.0221 0.8957 0.037 Uiso 1 1 calc R . .
C32 C 0.9548(5) 0.9825(5) 0.7907(4) 0.0337(18) Uani 1 1 d . . .
H32 H 1.0245 1.0208 0.8045 0.04 Uiso 1 1 calc R . .
C33 C 0.9104(5) 0.9262(5) 0.7174(4) 0.0313(17) Uani 1 1 d . . .
H33 H 0.9495 0.9258 0.6804 0.038 Uiso 1 1 calc R . .
C34 C 0.8590(5) 0.7451(5) 0.5764(4) 0.0363(18) Uani 1 1 d . . .
C35 C 0.9009(6) 0.7029(6) 0.6231(4) 0.043(2) Uani 1 1 d . . .
H35 H 0.8769 0.7025 0.667 0.052 Uiso 1 1 calc R . .
C36 C 0.9771(6) 0.6618(7) 0.6053(5) 0.056(2) Uani 1 1 d . . .
H36 H 1.0046 0.6319 0.6364 0.067 Uiso 1 1 calc R . .
C37 C 1.0135(7) 0.6643(7) 0.5421(5) 0.061(3) Uani 1 1 d . . .
H37 H 1.0655 0.6355 0.5297 0.073 Uiso 1 1 calc R . .
C38 C 0.9751(6) 0.7076(7) 0.4980(5) 0.052(2) Uani 1 1 d . . .
H38 H 1.0026 0.7115 0.4561 0.062 Uiso 1 1 calc R . .
C39 C 0.8971(5) 0.7457(6) 0.5132(4) 0.0399(19) Uani 1 1 d . . .
H39 H 0.8687 0.7729 0.4803 0.048 Uiso 1 1 calc R . .
C40 C 0.6500(5) 0.6972(5) 0.5989(4) 0.0332(18) Uani 1 1 d . . .
C41 C 0.5592(5) 0.7172(6) 0.6115(4) 0.0379(19) Uani 1 1 d . . .
H41 H 0.5528 0.7793 0.6168 0.045 Uiso 1 1 calc R . .
C42 C 0.4780(6) 0.6467(6) 0.6162(4) 0.042(2) Uani 1 1 d . . .
H42 H 0.4166 0.6606 0.6255 0.05 Uiso 1 1 calc R . .
C43 C 0.4873(6) 0.5573(6) 0.6074(4) 0.048(2) Uani 1 1 d . . .
H43 H 0.4323 0.5096 0.6118 0.058 Uiso 1 1 calc R . .
C44 C 0.5746(6) 0.5348(6) 0.5923(5) 0.049(2) Uani 1 1 d . . .
H44 H 0.579 0.4716 0.5843 0.059 Uiso 1 1 calc R . .
C45 C 0.6560(6) 0.6057(6) 0.5890(4) 0.042(2) Uani 1 1 d . . .
H45 H 0.717 0.591 0.5797 0.051 Uiso 1 1 calc R . .
C46 C 0.6962(5) 0.8605(6) 0.9140(4) 0.042(2) Uani 1 1 d . . .
H46 H 0.6778 0.8966 0.9606 0.05 Uiso 1 1 calc R . .
C47 C 0.7803(5) 0.8214(6) 0.9447(4) 0.0399(19) Uani 1 1 d . . .
C48 C 0.8645(6) 0.9072(7) 1.0059(5) 0.056(2) Uani 1 1 d . . .
H48A H 0.8929 0.9554 0.9844 0.084 Uiso 1 1 calc R . .
H48B H 0.9193 0.884 1.0247 0.084 Uiso 1 1 calc R . .
H48C H 0.8348 0.9362 1.0472 0.084 Uiso 1 1 calc R . .
C49 C 0.7404(7) 0.7500(8) 0.9827(6) 0.068(3) Uani 1 1 d . . .
H49A H 0.7963 0.7275 1.0004 0.102 Uiso 1 1 calc R . .
H49B H 0.6851 0.695 0.9467 0.102 Uiso 1 1 calc R . .
H49C H 0.7143 0.7819 1.0252 0.102 Uiso 1 1 calc R . .
C50 C 0.8365(6) 0.7726(7) 0.8864(5) 0.058(2) Uani 1 1 d . . .
H50A H 0.8637 0.8166 0.8611 0.087 Uiso 1 1 calc R . .
H50B H 0.7882 0.7132 0.8494 0.087 Uiso 1 1 calc R . .
H50C H 0.893 0.7575 0.9121 0.087 Uiso 1 1 calc R . .
C51 C 0.5894(5) 0.7868(6) 0.8650(4) 0.0359(18) Uani 1 1 d . . .
C52 C 0.5237(6) 0.7581(6) 0.9192(4) 0.045(2) Uani 1 1 d . . .
H52A H 0.5209 0.8164 0.9574 0.068 Uiso 1 1 calc R . .
H52B H 0.5549 0.7207 0.9435 0.068 Uiso 1 1 calc R . .
H52C H 0.4541 0.7191 0.8906 0.068 Uiso 1 1 calc R . .
C53 C 0.5924(6) 0.6955(6) 0.8076(4) 0.048(2) Uani 1 1 d . . .
H53A H 0.6312 0.663 0.8321 0.072 Uiso 1 1 calc R . .
H53B H 0.6255 0.7111 0.7692 0.072 Uiso 1 1 calc R . .
H53C H 0.5223 0.6529 0.7842 0.072 Uiso 1 1 calc R . .
C54 C 0.5279(5) 0.8359(6) 0.8246(4) 0.0383(19) Uani 1 1 d . . .
H54A H 0.5247 0.8956 0.861 0.057 Uiso 1 1 calc R . .
H54B H 0.4583 0.7925 0.8009 0.057 Uiso 1 1 calc R . .
H54C H 0.5616 0.851 0.7863 0.057 Uiso 1 1 calc R . .
C55 C 0.6850(6) 0.6948(6) 1.1658(5) 0.100(4) Uani 1 1 d G . .
H55 H 0.7384 0.7505 1.1711 0.119 Uiso 1 1 calc R . .
C56 C 0.6596(8) 0.6134(8) 1.1015(4) 0.106(5) Uani 1 1 d G . .
H56 H 0.6958 0.6134 1.0629 0.127 Uiso 1 1 calc R . .
C57 C 0.5814(8) 0.5319(5) 1.0936(5) 0.104(5) Uani 1 1 d G . .
H57 H 0.5641 0.4762 1.0497 0.125 Uiso 1 1 calc R . .
C58 C 0.5285(6) 0.5318(6) 1.1501(7) 0.105(5) Uani 1 1 d G . .
H58 H 0.475 0.4761 1.1447 0.126 Uiso 1 1 calc R . .
C59 C 0.5538(6) 0.6132(8) 1.2144(5) 0.093(4) Uani 1 1 d G . .
H59 H 0.5176 0.6132 1.253 0.112 Uiso 1 1 calc R . .
C60 C 0.6321(7) 0.6947(6) 1.2222(4) 0.082(4) Uani 1 1 d G . .
H60 H 0.6494 0.7504 1.2662 0.099 Uiso 1 1 calc R . .
C61 C 0.8948(8) 1.5619(5) 0.7779(4) 0.096(4) Uani 1 1 d G . .
H61 H 0.9115 1.6177 0.8216 0.115 Uiso 1 1 calc R . .
C62 C 0.7929(6) 1.5119(7) 0.7423(5) 0.104(4) Uani 1 1 d G . .
H62 H 0.7398 1.5337 0.7617 0.125 Uiso 1 1 calc R . .
C63 C 0.7685(6) 1.4302(6) 0.6784(5) 0.100(4) Uani 1 1 d G . .
H63 H 0.6989 1.3961 0.6541 0.12 Uiso 1 1 calc R . .
C64 C 0.8461(8) 1.3983(6) 0.6500(4) 0.100(4) Uani 1 1 d G . .
H64 H 0.8295 1.3424 0.6064 0.12 Uiso 1 1 calc R . .
C65 C 0.9481(7) 1.4482(7) 0.6856(5) 0.093(4) Uani 1 1 d G . .
H65 H 1.0011 1.4265 0.6662 0.111 Uiso 1 1 calc R . .
C66 C 0.9724(5) 1.5300(7) 0.7495(5) 0.089(4) Uani 1 1 d G . .
H66 H 1.0421 1.5641 0.7738 0.107 Uiso 1 1 calc R . .
C67 C 1.3365(5) 1.0118(5) 0.8423(3) 0.076(3) Uani 1 1 d G . .
H67 H 1.3907 1.0412 0.8858 0.091 Uiso 1 1 calc R . .
C68 C 1.3338(5) 1.0512(5) 0.7862(4) 0.081(3) Uani 1 1 d G . .
H68 H 1.3862 1.1076 0.7914 0.097 Uiso 1 1 calc R . .
C69 C 1.2544(5) 1.0082(6) 0.7225(4) 0.089(4) Uani 1 1 d G . .
H69 H 1.2526 1.0351 0.6841 0.107 Uiso 1 1 calc R . .
C70 C 1.1777(4) 0.9258(5) 0.7149(3) 0.070(3) Uani 1 1 d G . .
H70 H 1.1235 0.8963 0.6713 0.085 Uiso 1 1 calc R . .
C71 C 1.1804(5) 0.8863(4) 0.7710(4) 0.068(3) Uani 1 1 d G . .
H71 H 1.128 0.83 0.7658 0.081 Uiso 1 1 calc R . .
C72 C 1.2598(6) 0.9294(6) 0.8347(3) 0.078(3) Uani 1 1 d G . .
H72 H 1.2616 0.9024 0.873 0.093 Uiso 1 1 calc R . .
C73 C 1.2186(7) 0.5635(13) 0.6389(7) 0.159(8) Uani 1 1 d G . .
H73 H 1.2055 0.5595 0.5881 0.191 Uiso 1 1 calc R . .
C74 C 1.2269(6) 0.6487(9) 0.6958(10) 0.109(5) Uani 1 1 d G . .
H74 H 1.2194 0.703 0.684 0.131 Uiso 1 1 calc R . .
C75 C 1.2461(6) 0.6546(8) 0.7701(8) 0.126(6) Uani 1 1 d G . .
H75 H 1.2517 0.7129 0.809 0.151 Uiso 1 1 calc R . .
C76 C 1.2571(7) 0.5752(13) 0.7875(8) 0.166(9) Uani 1 1 d G . .
H76 H 1.2702 0.5792 0.8382 0.199 Uiso 1 1 calc R . .
C77 C 1.2489(7) 0.4900(9) 0.7305(13) 0.211(16) Uani 1 1 d G . .
H77 H 1.2564 0.4357 0.7424 0.253 Uiso 1 1 calc R . .
C78 C 1.2296(7) 0.4841(8) 0.6563(10) 0.193(14) Uani 1 1 d G . .
H78 H 1.224 0.4258 0.6174 0.231 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 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'
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
P1 Pt P2 99.28(7) . . ?
P1 Pt Cl1 90.27(7) . . ?
P2 Pt Cl1 170.44(7) . . ?
P1 Pt Cl2 176.43(7) . . ?
P2 Pt Cl2 83.81(7) . . ?
Cl1 Pt Cl2 86.64(7) . . ?
N2 Ti N1 117.3(2) . . ?
N2 Ti Cl4 107.91(18) . . ?
N1 Ti Cl4 108.84(19) . . ?
N2 Ti Cl3 111.30(18) . . ?
N1 Ti Cl3 107.80(19) . . ?
Cl4 Ti Cl3 102.68(9) . . ?
C7 P1 C13 99.6(3) . . ?
C7 P1 C1 109.6(3) . . ?
C13 P1 C1 103.5(3) . . ?
C7 P1 Pt 115.9(3) . . ?
C13 P1 Pt 116.9(2) . . ?
C1 P1 Pt 110.2(2) . . ?
C34 P2 C40 106.3(4) . . ?
C34 P2 C28 99.9(3) . . ?
C40 P2 C28 103.3(3) . . ?
C34 P2 Pt 112.2(2) . . ?
C40 P2 Pt 111.0(2) . . ?
C28 P2 Pt 122.5(2) . . ?
C3 N1 C19 123.8(6) . . ?
C3 N1 Ti 110.9(5) . . ?
C19 N1 Ti 124.9(5) . . ?
C30 N2 C46 125.1(6) . . ?
C30 N2 Ti 112.5(4) . . ?
C46 N2 Ti 121.9(5) . . ?
C2 C1 C6 120.1(6) . . ?
C2 C1 P1 124.6(5) . . ?
C6 C1 P1 115.3(5) . . ?
C1 C2 C3 120.1(6) . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 N1 118.4(6) . . ?
C2 C3 N1 123.2(6) . . ?
C5 C4 C3 121.1(6) . . ?
C4 C5 C6 120.1(7) . . ?
C5 C6 C1 120.2(7) . . ?
C8 C7 C12 118.6(6) . . ?
C8 C7 P1 121.2(6) . . ?
C12 C7 P1 120.0(6) . . ?
C7 C8 C9 120.9(8) . . ?
C10 C9 C8 119.5(8) . . ?
C11 C10 C9 120.3(7) . . ?
C10 C11 C12 120.7(8) . . ?
C11 C12 C7 120.0(7) . . ?
C14 C13 C18 117.5(7) . . ?
C14 C13 P1 122.5(6) . . ?
C18 C13 P1 119.9(5) . . ?
C13 C14 C15 120.5(7) . . ?
C16 C15 C14 119.7(8) . . ?
C15 C16 C17 120.8(8) . . ?
C18 C17 C16 119.4(8) . . ?
C17 C18 C13 122.0(8) . . ?
N1 C19 C20 114.6(7) . . ?
N1 C19 C24 117.7(6) . . ?
C20 C19 C24 122.9(8) . . ?
C23 C20 C22 112.3(8) . . ?
C23 C20 C19 115.7(9) . . ?
C22 C20 C19 117.6(8) . . ?
C23 C20 C21 98.3(9) . . ?
C22 C20 C21 101.7(9) . . ?
C19 C20 C21 108.0(8) . . ?
C26 C24 C25 110.0(8) . . ?
C26 C24 C27 107.3(7) . . ?
C25 C24 C27 104.9(7) . . ?
C26 C24 C19 114.5(8) . . ?
C25 C24 C19 108.3(7) . . ?
C27 C24 C19 111.4(7) . . ?
C29 C28 C33 119.6(6) . . ?
C29 C28 P2 122.9(5) . . ?
C33 C28 P2 117.4(5) . . ?
C28 C29 C30 120.0(6) . . ?
C31 C30 C29 118.8(6) . . ?
C31 C30 N2 117.4(6) . . ?
C29 C30 N2 123.6(6) . . ?
C30 C31 C32 121.3(7) . . ?
C33 C32 C31 119.7(6) . . ?
C32 C33 C28 120.5(6) . . ?
C39 C34 C35 118.5(7) . . ?
C39 C34 P2 120.9(6) . . ?
C35 C34 P2 120.6(6) . . ?
C36 C35 C34 119.9(8) . . ?
C35 C36 C37 120.0(9) . . ?
C38 C37 C36 120.2(8) . . ?
C37 C38 C39 120.7(8) . . ?
C38 C39 C34 120.7(8) . . ?
C45 C40 C41 118.6(7) . . ?
C45 C40 P2 123.9(6) . . ?
C41 C40 P2 117.4(6) . . ?
C42 C41 C40 120.3(8) . . ?
C43 C42 C41 119.5(8) . . ?
C42 C43 C44 121.3(8) . . ?
C43 C44 C45 119.0(8) . . ?
C40 C45 C44 121.2(8) . . ?
N2 C46 C47 111.7(6) . . ?
N2 C46 C51 115.1(6) . . ?
C47 C46 C51 119.0(7) . . ?
C49 C47 C48 106.0(7) . . ?
C49 C47 C50 107.1(7) . . ?
C48 C47 C50 105.9(7) . . ?
C49 C47 C46 113.1(6) . . ?
C48 C47 C46 108.4(7) . . ?
C50 C47 C46 115.7(6) . . ?
C53 C51 C54 108.0(6) . . ?
C53 C51 C52 107.8(7) . . ?
C54 C51 C52 104.8(6) . . ?
C53 C51 C46 116.6(6) . . ?
C54 C51 C46 110.7(6) . . ?
C52 C51 C46 108.2(6) . . ?
C56 C55 C60 120 . . ?
C55 C56 C57 120 . . ?
C58 C57 C56 120 . . ?
C57 C58 C59 120 . . ?
C60 C59 C58 120 . . ?
C59 C60 C55 120 . . ?
C62 C61 C66 120 . . ?
C63 C62 C61 120 . . ?
C62 C63 C64 120 . . ?
C65 C64 C63 120 . . ?
C64 C65 C66 120 . . ?
C65 C66 C61 120 . . ?
C68 C67 C72 120 . . ?
C69 C68 C67 120 . . ?
C68 C69 C70 120 . . ?
C69 C70 C71 120 . . ?
C72 C71 C70 120 . . ?
C71 C72 C67 120 . . ?
C74 C73 C78 120 . . ?
C75 C74 C73 120 . . ?
C74 C75 C76 120 . . ?
C75 C76 C77 120 . . ?
C78 C77 C76 120 . . ?
C77 C78 C73 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 P1 2.2556(19) . ?
Pt P2 2.2699(19) . ?
Pt Cl1 2.3292(18) . ?
Pt Cl2 2.340(2) . ?
Ti N2 1.898(6) . ?
Ti N1 1.899(6) . ?
Ti Cl4 2.239(2) . ?
Ti Cl3 2.255(2) . ?
P1 C7 1.822(7) . ?
P1 C13 1.822(7) . ?
P1 C1 1.828(7) . ?
P2 C34 1.822(7) . ?
P2 C40 1.835(7) . ?
P2 C28 1.838(7) . ?
N1 C3 1.425(9) . ?
N1 C19 1.486(10) . ?
N2 C30 1.444(9) . ?
N2 C46 1.507(9) . ?
C1 C2 1.375(9) . ?
C1 C6 1.395(9) . ?
C2 C3 1.405(9) . ?
C3 C4 1.397(9) . ?
C4 C5 1.371(10) . ?
C5 C6 1.371(10) . ?
C7 C8 1.386(11) . ?
C7 C12 1.406(10) . ?
C8 C9 1.394(10) . ?
C9 C10 1.389(12) . ?
C10 C11 1.367(12) . ?
C11 C12 1.386(10) . ?
C13 C14 1.387(10) . ?
C13 C18 1.388(10) . ?
C14 C15 1.393(11) . ?
C15 C16 1.363(12) . ?
C16 C17 1.370(12) . ?
C17 C18 1.365(11) . ?
C19 C20 1.518(12) . ?
C19 C24 1.585(11) . ?
C20 C23 1.469(13) . ?
C20 C22 1.484(13) . ?
C20 C21 1.662(15) . ?
C24 C26 1.511(12) . ?
C24 C25 1.552(12) . ?
C24 C27 1.555(12) . ?
C28 C29 1.391(9) . ?
C28 C33 1.399(9) . ?
C29 C30 1.406(9) . ?
C30 C31 1.381(9) . ?
C31 C32 1.393(10) . ?
C32 C33 1.369(10) . ?
C34 C39 1.393(10) . ?
C34 C35 1.398(11) . ?
C35 C36 1.380(11) . ?
C36 C37 1.385(12) . ?
C37 C38 1.354(13) . ?
C38 C39 1.367(11) . ?
C40 C45 1.377(11) . ?
C40 C41 1.395(10) . ?
C41 C42 1.391(10) . ?
C42 C43 1.364(12) . ?
C43 C44 1.374(11) . ?
C44 C45 1.385(11) . ?
C46 C47 1.556(10) . ?
C46 C51 1.582(10) . ?
C47 C49 1.529(12) . ?
C47 C48 1.551(11) . ?
C47 C50 1.556(11) . ?
C51 C53 1.505(11) . ?
C51 C54 1.542(10) . ?
C51 C52 1.565(10) . ?
C55 C56 1.39 . ?
C55 C60 1.39 . ?
C56 C57 1.39 . ?
C57 C58 1.39 . ?
C58 C59 1.39 . ?
C59 C60 1.39 . ?
C61 C62 1.39 . ?
C61 C66 1.39 . ?
C62 C63 1.39 . ?
C63 C64 1.39 . ?
C64 C65 1.39 . ?
C65 C66 1.39 . ?
C67 C68 1.39 . ?
C67 C72 1.39 . ?
C68 C69 1.39 . ?
C69 C70 1.39 . ?
C70 C71 1.39 . ?
C71 C72 1.39 . ?
C73 C74 1.39 . ?
C73 C78 1.39 . ?
C74 C75 1.39 . ?
C75 C76 1.39 . ?
C76 C77 1.39 . ?
C77 C78 1.39 . ?
