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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/18/4321888.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_4321888
loop_
_publ_author_name
'Jian Jun Li'
'Wei Li'
'Alan J. James'
'Todd Holbert'
'Tristan P. Sharp'
'Paul R. Sharp'
_publ_contact_author
;
Paul R. Sharp
Department of Chemistry
University of Missouri
Columbia, MO 65211
;
_publ_contact_author_email       SharpP@missouri.edu
_publ_contact_author_fax         1-573-882-2574
_publ_contact_author_phone       1-573-882-7715
_publ_section_title
;
 Phosphine-Based Dinuclear Platinum(II) Diamido, Amido-Hydroxo, Oxo-Amido,
 Oxo-Imido, Diimido, and Dihydrazido Complexes1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1563
_journal_page_last               1572
_journal_paper_doi               10.1021/ic981246w
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         '[{(dppm-H)Pt(NHNH2)}2Li(THF)2]BF4'
_chemical_formula_sum            'C78 H104 B F4 Li N4 O7 P4 Pt2'
_chemical_formula_weight         1817.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.669(5)
_cell_length_b                   31.884(3)
_cell_length_c                   14.686(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     7990(3)
_computing_cell_refinement       'ENRAF NONIUS'
_computing_data_collection       'ENRAF NONIUS'
_computing_data_reduction        NRC-VAX
_computing_molecular_graphics    'RES2INS (Len Barbour, 1996)'
_computing_publication_material  'Siemens SHELXTL', 'ORTEP III'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SHELXL-97 (Sheldrick, 1997), RES2INS (Len Barbour, 1996)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       'theta-2theta (3% stats) '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11978
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.28
_diffrn_standards_interval_time  7600
_exptl_absorpt_coefficient_mu    3.640
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.565
_refine_diff_density_min         -2.524
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.152
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0925P)²+4.6395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                7383
_reflns_number_total             11058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981246w_4.cif
_cod_data_source_block           '[{(dppm-H)Pt(NHNH2)}2Li(THF)2]BF4'
_cod_database_code               4321888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pt1 Pt 0.36174(2) 0.148202(13) 0.08217(3) 0.02277(15) Uani 1 1 d . . .
Pt2 Pt 0.45157(2) 0.152867(13) -0.07077(3) 0.02212(15) Uani 1 1 d . . .
P1 P 0.38443(18) 0.15057(9) 0.2400(2) 0.0265(7) Uani 1 1 d . . .
P2 P 0.27472(17) 0.10700(9) 0.1284(2) 0.0251(7) Uani 1 1 d . . .
P3 P 0.57400(17) 0.16085(9) -0.0869(2) 0.0260(7) Uani 1 1 d . . .
P4 P 0.46518(18) 0.11715(10) -0.1980(2) 0.0267(7) Uani 1 1 d . . .
F1 F 0.5184(6) 0.3096(4) 0.1554(9) 0.117(4) Uani 1 1 d . . .
F2 F 0.5958(6) 0.2984(4) 0.3037(7) 0.098(4) Uani 1 1 d . . .
F3 F 0.5777(5) 0.2499(3) 0.1917(6) 0.070(3) Uani 1 1 d . . .
F4 F 0.6502(5) 0.3077(3) 0.1840(6) 0.077(3) Uani 1 1 d . . .
O1 O 0.3316(5) 0.2670(3) -0.1739(6) 0.049(2) Uani 1 1 d . . .
O2 O 0.2381(5) 0.2579(3) -0.0120(6) 0.051(3) Uani 1 1 d . . .
O3 O 0.7168(5) 0.4234(3) 0.3154(6) 0.054(3) Uani 1 1 d D . .
O4 O 0.2204(10) 0.4734(6) 0.0810(13) 0.156(7) Uani 1 1 d D . .
O5 O 0.8677(12) 0.1155(7) -0.1956(11) 0.174(8) Uani 1 1 d D . .
O6 O 0.496(3) 0.5523(10) 0.240(4) 0.41(2) Uiso 1 1 d D . .
O7 O 0.394(3) 0.4309(7) 0.970(2) 0.286(19) Uani 1 1 d D . .
N1 N 0.3359(5) 0.1428(3) -0.0647(6) 0.024(2) Uani 1 1 d . . .
H1N1 H 0.3184 0.1161 -0.0851 0.028 Uiso 1 1 calc R . .
N2 N 0.2826(6) 0.1756(3) -0.1152(7) 0.038(3) Uani 1 1 d . . .
H1N2 H 0.2333 0.1707 -0.1075 0.046 Uiso 1 1 calc R . .
H2N2 H 0.2795 0.1735 -0.1785 0.046 Uiso 1 1 calc R . .
N3 N 0.4462(6) 0.1872(3) 0.0475(7) 0.032(2) Uani 1 1 d . . .
H1N3 H 0.4935 0.1858 0.0935 0.039 Uiso 1 1 calc R . .
N4 N 0.4200(6) 0.2306(3) 0.0299(7) 0.040(3) Uani 1 1 d . . .
H1N4 H 0.4578 0.2457 0.0113 0.049 Uiso 1 1 calc R . .
H2N4 H 0.4143 0.2422 0.0851 0.049 Uiso 1 1 calc R . .
C1 C 0.3075(7) 0.1194(3) 0.2457(8) 0.026(3) Uani 1 1 d . . .
H1 H 0.2885 0.1113 0.2980 0.031 Uiso 1 1 calc R . .
C2 C 0.5593(6) 0.1322(3) -0.1884(8) 0.026(3) Uani 1 1 d . . .
H2 H 0.5933 0.1265 -0.2276 0.031 Uiso 1 1 calc R . .
C11 C 0.3776(7) 0.2018(3) 0.2932(8) 0.027(3) Uani 1 1 d . . .
C12 C 0.3084(6) 0.2133(3) 0.3136(8) 0.024(3) Uani 1 1 d . . .
H12 H 0.2644 0.1950 0.2986 0.029 Uiso 1 1 calc R . .
C13 C 0.3035(7) 0.2515(4) 0.3561(10) 0.045(3) Uani 1 1 d . . .
H13 H 0.2559 0.2600 0.3692 0.054 Uiso 1 1 calc R . .
C14 C 0.3672(8) 0.2768(4) 0.3788(12) 0.057(4) Uani 1 1 d . . .
H14 H 0.3639 0.3022 0.4113 0.068 Uiso 1 1 calc R . .
C15 C 0.4361(8) 0.2674(4) 0.3570(12) 0.060(5) Uani 1 1 d . . .
H15 H 0.4790 0.2863 0.3712 0.072 Uiso 1 1 calc R . .
C16 C 0.4411(7) 0.2291(4) 0.3133(10) 0.044(4) Uani 1 1 d . . .
H16 H 0.4880 0.2216 0.2971 0.053 Uiso 1 1 calc R . .
C21 C 0.4781(7) 0.1322(4) 0.3108(8) 0.033(3) Uani 1 1 d . . .
C22 C 0.5470(7) 0.1356(4) 0.2826(9) 0.041(3) Uani 1 1 d . . .
H22 H 0.5457 0.1481 0.2236 0.049 Uiso 1 1 calc R . .
C23 C 0.6180(8) 0.1210(4) 0.3391(11) 0.051(4) Uani 1 1 d . . .
H23 H 0.6645 0.1234 0.3185 0.061 Uiso 1 1 calc R . .
C24 C 0.6202(9) 0.1038(4) 0.4215(11) 0.057(4) Uani 1 1 d . . .
H24 H 0.6691 0.0945 0.4601 0.068 Uiso 1 1 calc R . .
C25 C 0.5521(9) 0.0988(4) 0.4543(10) 0.054(4) Uani 1 1 d . . .
H25 H 0.5551 0.0864 0.5140 0.064 Uiso 1 1 calc R . .
C26 C 0.4822(8) 0.1121(4) 0.3983(9) 0.044(3) Uani 1 1 d . . .
H26 H 0.4356 0.1079 0.4179 0.053 Uiso 1 1 calc R . .
C31 C 0.1713(7) 0.1201(3) 0.0794(8) 0.030(3) Uani 1 1 d . . .
C32 C 0.1374(7) 0.1167(4) -0.0157(9) 0.036(3) Uani 1 1 d . . .
H32 H 0.1687 0.1083 -0.0562 0.043 Uiso 1 1 calc R . .
C33 C 0.0594(8) 0.1251(4) -0.0534(9) 0.042(3) Uani 1 1 d . . .
H33 H 0.0370 0.1217 -0.1192 0.051 Uiso 1 1 calc R . .
C34 C 0.0136(8) 0.1383(5) 0.0041(10) 0.057(4) Uani 1 1 d . . .
H34 H -0.0404 0.1442 -0.0215 0.068 Uiso 1 1 calc R . .
C35 C 0.0473(7) 0.1429(4) 0.0991(10) 0.046(4) Uani 1 1 d . . .
H35 H 0.0166 0.1527 0.1391 0.055 Uiso 1 1 calc R . .
C36 C 0.1251(7) 0.1333(3) 0.1368(10) 0.035(3) Uani 1 1 d . . .
H36 H 0.1473 0.1358 0.2028 0.042 Uiso 1 1 calc R . .
C41 C 0.2767(6) 0.0510(4) 0.1025(8) 0.028(3) Uani 1 1 d . . .
C42 C 0.3482(7) 0.0329(4) 0.1099(10) 0.043(3) Uani 1 1 d . . .
H42 H 0.3938 0.0500 0.1223 0.052 Uiso 1 1 calc R . .
C43 C 0.3549(8) -0.0095(4) 0.0995(10) 0.047(4) Uani 1 1 d . . .
H43 H 0.4056 -0.0214 0.1082 0.056 Uiso 1 1 calc R . .
C44 C 0.2921(8) -0.0348(4) 0.0775(10) 0.049(4) Uani 1 1 d . . .
H44 H 0.2976 -0.0641 0.0690 0.058 Uiso 1 1 calc R . .
C45 C 0.2194(8) -0.0170(4) 0.0678(10) 0.053(4) Uani 1 1 d . . .
H45 H 0.1740 -0.0342 0.0519 0.063 Uiso 1 1 calc R . .
C46 C 0.2117(7) 0.0255(4) 0.0808(9) 0.038(3) Uani 1 1 d . . .
H46 H 0.1612 0.0373 0.0747 0.046 Uiso 1 1 calc R . .
C51 C 0.5970(6) 0.2155(3) -0.1028(8) 0.025(3) Uani 1 1 d . . .
C52 C 0.6114(6) 0.2433(4) -0.0256(8) 0.034(3) Uani 1 1 d . . .
H52 H 0.6168 0.2325 0.0361 0.041 Uiso 1 1 calc R . .
C53 C 0.6177(7) 0.2868(4) -0.0385(9) 0.039(3) Uani 1 1 d . . .
H53 H 0.6260 0.3056 0.0133 0.047 Uiso 1 1 calc R . .
C54 C 0.6115(7) 0.3014(4) -0.1298(10) 0.039(3) Uani 1 1 d . . .
H54 H 0.6168 0.3306 -0.1395 0.047 Uiso 1 1 calc R . .
C55 C 0.5982(7) 0.2752(4) -0.2054(9) 0.039(3) Uani 1 1 d . . .
H55 H 0.5936 0.2861 -0.2668 0.047 Uiso 1 1 calc R . .
C56 C 0.5913(7) 0.2328(4) -0.1922(8) 0.037(3) Uani 1 1 d . . .
H56 H 0.5825 0.2147 -0.2453 0.045 Uiso 1 1 calc R . .
C61 C 0.6579(7) 0.1439(4) 0.0059(8) 0.033(3) Uani 1 1 d . . .
C62 C 0.7327(6) 0.1511(3) 0.0045(8) 0.024(3) Uani 1 1 d U . .
H62 H 0.7411 0.1691 -0.0435 0.029 Uiso 1 1 calc R . .
C63 C 0.7958(7) 0.1352(4) 0.0644(10) 0.047(4) Uani 1 1 d . . .
H63 H 0.8470 0.1428 0.0609 0.057 Uiso 1 1 calc R . .
C64 C 0.7847(8) 0.1068(5) 0.1332(10) 0.052(4) Uani 1 1 d . . .
H64 H 0.8281 0.0933 0.1749 0.063 Uiso 1 1 calc R . .
C65 C 0.7103(8) 0.0991(4) 0.1381(9) 0.045(4) Uani 1 1 d . . .
H65 H 0.7022 0.0812 0.1864 0.054 Uiso 1 1 calc R . .
C66 C 0.6467(7) 0.1164(4) 0.0757(9) 0.039(3) Uani 1 1 d . . .
H66 H 0.5952 0.1097 0.0796 0.047 Uiso 1 1 calc R . .
C71 C 0.4019(7) 0.1316(4) -0.3098(8) 0.032(3) Uani 1 1 d . . .
C72 C 0.4296(7) 0.1543(4) -0.3752(8) 0.034(3) Uani 1 1 d . . .
H72 H 0.4836 0.1616 -0.3610 0.041 Uiso 1 1 calc R . .
C73 C 0.3811(8) 0.1662(4) -0.4595(9) 0.047(4) Uani 1 1 d . . .
H73 H 0.4016 0.1815 -0.5034 0.056 Uiso 1 1 calc R . .
C74 C 0.3031(8) 0.1563(5) -0.4811(10) 0.054(4) Uani 1 1 d . . .
H74 H 0.2690 0.1648 -0.5394 0.065 Uiso 1 1 calc R . .
C75 C 0.2751(8) 0.1342(5) -0.4176(10) 0.050(4) Uani 1 1 d . . .
H75 H 0.2209 0.1273 -0.4328 0.061 Uiso 1 1 calc R . .
C76 C 0.3222(7) 0.1212(4) -0.3320(9) 0.038(3) Uani 1 1 d . . .
H76 H 0.3012 0.1057 -0.2891 0.045 Uiso 1 1 calc R . .
C81 C 0.4507(6) 0.0603(3) -0.1970(8) 0.026(3) Uani 1 1 d . . .
C82 C 0.4364(7) 0.0413(4) -0.1177(9) 0.036(3) Uani 1 1 d . . .
H82 H 0.4307 0.0578 -0.0660 0.044 Uiso 1 1 calc R . .
C83 C 0.4306(8) -0.0031(4) -0.1155(10) 0.044(3) Uani 1 1 d . . .
H83 H 0.4209 -0.0168 -0.0622 0.053 Uiso 1 1 calc R . .
C84 C 0.4391(8) -0.0257(4) -0.1910(11) 0.047(4) Uani 1 1 d . . .
H84 H 0.4355 -0.0554 -0.1889 0.056 Uiso 1 1 calc R . .
C85 C 0.4526(9) -0.0076(4) -0.2693(11) 0.055(4) Uani 1 1 d . . .
H85 H 0.4585 -0.0243 -0.3205 0.066 Uiso 1 1 calc R . .
C86 C 0.4577(8) 0.0369(5) -0.2731(9) 0.048(4) Uani 1 1 d . . .
H86 H 0.4658 0.0503 -0.3276 0.058 Uiso 1 1 calc R . .
B B 0.5848(10) 0.2923(5) 0.2086(14) 0.053(5) Uani 1 1 d . . .
Li Li 0.3154(13) 0.2358(6) -0.0719(17) 0.044(6) Uani 1 1 d . . .
C1S C 0.4018(8) 0.2583(5) -0.2000(11) 0.059(4) Uani 1 1 d . . .
H1A H 0.4178 0.2289 -0.1845 0.071 Uiso 1 1 calc R . .
H1B H 0.4444 0.2769 -0.1647 0.071 Uiso 1 1 calc R . .
C2S C 0.3879(8) 0.2656(5) -0.3042(10) 0.058(4) Uani 1 1 d . . .
H2A H 0.4184 0.2459 -0.3327 0.070 Uiso 1 1 calc R . .
H2B H 0.4005 0.2948 -0.3181 0.070 Uiso 1 1 calc R . .
C3S C 0.2996(9) 0.2569(6) -0.3376(10) 0.065(5) Uani 1 1 d . . .
H3A H 0.2762 0.2702 -0.3993 0.078 Uiso 1 1 calc R . .
H3B H 0.2887 0.2264 -0.3426 0.078 Uiso 1 1 calc R . .
C4S C 0.2694(8) 0.2764(5) -0.2610(10) 0.061(4) Uani 1 1 d . . .
H4A H 0.2623 0.3070 -0.2706 0.073 Uiso 1 1 calc R . .
H4B H 0.2188 0.2637 -0.2584 0.073 Uiso 1 1 calc R . .
C5S C 0.2083(16) 0.2356(6) 0.0539(17) 0.154(13) Uani 1 1 d . . .
H5A H 0.1986 0.2061 0.0332 0.185 Uiso 1 1 calc R . .
H5B H 0.2475 0.2357 0.1159 0.185 Uiso 1 1 calc R . .
C6S C 0.1381(14) 0.2538(6) 0.0631(18) 0.120(9) Uani 1 1 d . . .
H6A H 0.1417 0.2600 0.1301 0.144 Uiso 1 1 calc R . .
H6B H 0.0937 0.2343 0.0393 0.144 Uiso 1 1 calc R . .
C7S C 0.1259(10) 0.2922(5) 0.0084(12) 0.070(5) Uani 1 1 d . . .
H7A H 0.1390 0.3169 0.0501 0.084 Uiso 1 1 calc R . .
H7B H 0.0708 0.2945 -0.0290 0.084 Uiso 1 1 calc R . .
C8S C 0.1804(10) 0.2890(6) -0.0556(12) 0.080(6) Uani 1 1 d . . .
H8A H 0.1514 0.2800 -0.1196 0.097 Uiso 1 1 calc R . .
H8B H 0.2057 0.3163 -0.0601 0.097 Uiso 1 1 calc R . .
C9S C 0.7214(9) 0.4673(4) 0.3311(9) 0.065(5) Uani 1 1 d D . .
H9A H 0.7741 0.4752 0.3697 0.078 Uiso 1 1 calc R . .
H9B H 0.6820 0.4764 0.3642 0.078 Uiso 1 1 calc R . .
C10S C 0.7058(10) 0.4864(4) 0.2380(10) 0.084(6) Uani 1 1 d D . .
H10A H 0.7551 0.4912 0.2194 0.101 Uiso 1 1 calc R . .
H10B H 0.6780 0.5135 0.2364 0.101 Uiso 1 1 calc R . .
C11S C 0.6554(10) 0.4550(5) 0.1746(9) 0.085(6) Uani 1 1 d D . .
H11A H 0.6024 0.4666 0.1467 0.101 Uiso 1 1 calc R . .
H11B H 0.6789 0.4466 0.1231 0.101 Uiso 1 1 calc R . .
C12S C 0.6519(8) 0.4191(4) 0.2371(9) 0.055(4) Uani 1 1 d D . .
H12A H 0.6025 0.4197 0.2570 0.067 Uiso 1 1 calc R . .
H12B H 0.6547 0.3923 0.2041 0.067 Uiso 1 1 calc R . .
C13S C 0.1840(16) 0.4859(8) 0.1515(12) 0.182(16) Uani 1 1 d D . .
H13A H 0.2216 0.5012 0.2024 0.218 Uiso 1 1 calc R . .
H13B H 0.1644 0.4612 0.1792 0.218 Uiso 1 1 calc R . .
C14S C 0.1197(11) 0.5129(6) 0.1056(17) 0.121(8) Uani 1 1 d D . .
H14A H 0.1103 0.5347 0.1494 0.145 Uiso 1 1 calc R . .
H14B H 0.0710 0.4966 0.0814 0.145 Uiso 1 1 calc R . .
C15S C 0.146(2) 0.5320(8) 0.0272(16) 0.21(2) Uani 1 1 d D . .
H15A H 0.1031 0.5321 -0.0313 0.253 Uiso 1 1 calc R . .
H15B H 0.1636 0.5612 0.0428 0.253 Uiso 1 1 calc R . .
C16S C 0.2103(19) 0.5067(11) 0.015(2) 0.23(2) Uani 1 1 d D . .
H16A H 0.2587 0.5237 0.0268 0.272 Uiso 1 1 calc R . .
H16B H 0.1985 0.4955 -0.0497 0.272 Uiso 1 1 calc R . .
C17S C 0.7871(14) 0.1104(7) -0.2175(15) 0.128(10) Uani 1 1 d D . .
H17A H 0.7676 0.1159 -0.1613 0.154 Uiso 1 1 calc R . .
H17B H 0.7730 0.0813 -0.2387 0.154 Uiso 1 1 calc R . .
C18S C 0.7525(9) 0.1397(8) -0.2920(16) 0.120(8) Uani 1 1 d D . .
H18A H 0.7364 0.1659 -0.2659 0.144 Uiso 1 1 calc R . .
H18B H 0.7062 0.1273 -0.3369 0.144 Uiso 1 1 calc R . .
C19S C 0.8163(12) 0.1478(6) -0.3384(12) 0.110(8) Uani 1 1 d D . .
H19A H 0.8014 0.1382 -0.4047 0.132 Uiso 1 1 calc R . .
H19B H 0.8290 0.1781 -0.3371 0.132 Uiso 1 1 calc R . .
C20S C 0.8827(11) 0.1237(11) -0.2827(15) 0.191(17) Uani 1 1 d D . .
H20A H 0.8882 0.0971 -0.3150 0.229 Uiso 1 1 calc R . .
H20B H 0.9318 0.1399 -0.2739 0.229 Uiso 1 1 calc R . .
C21S C 0.430(2) 0.5272(17) 0.200(2) 0.31(2) Uiso 1 1 d D . .
H21A H 0.4254 0.5222 0.1327 0.368 Uiso 1 1 calc R . .
H21B H 0.3816 0.5404 0.2079 0.368 Uiso 1 1 calc R . .
C22S C 0.447(3) 0.4879(10) 0.255(4) 0.33(3) Uiso 1 1 d D . .
H22A H 0.4802 0.4690 0.2281 0.391 Uiso 1 1 calc R . .
H22B H 0.3979 0.4732 0.2557 0.391 Uiso 1 1 calc R . .
C23S C 0.490(3) 0.5023(16) 0.352(3) 0.31(3) Uiso 1 1 d D . .
H23A H 0.4527 0.5069 0.3913 0.377 Uiso 1 1 calc R . .
H23B H 0.5294 0.4814 0.3830 0.377 Uiso 1 1 calc R . .
C24S C 0.526(3) 0.5410(16) 0.336(3) 0.34(3) Uiso 1 1 d D . .
H24A H 0.5837 0.5374 0.3501 0.410 Uiso 1 1 calc R . .
H24B H 0.5147 0.5633 0.3773 0.410 Uiso 1 1 calc R . .
C25S C 0.3438(16) 0.4096(14) 0.896(3) 0.205(19) Uani 1 1 d D . .
H25A H 0.3476 0.4211 0.8348 0.246 Uiso 1 1 calc R . .
H25B H 0.2890 0.4126 0.9001 0.246 Uiso 1 1 calc R . .
C26S C 0.367(3) 0.3663(11) 0.904(2) 0.23(2) Uani 1 1 d D . .
H26A H 0.3615 0.3539 0.8408 0.270 Uiso 1 1 calc R . .
H26B H 0.3335 0.3501 0.9365 0.270 Uiso 1 1 calc R . .
C27S C 0.449(3) 0.3662(13) 0.959(4) 0.34(4) Uani 1 1 d D . .
H27A H 0.4583 0.3431 1.0060 0.404 Uiso 1 1 calc R . .
H27B H 0.4842 0.3625 0.9176 0.404 Uiso 1 1 calc R . .
C28S C 0.4618(18) 0.4064(14) 1.006(2) 0.22(2) Uani 1 1 d D . .
H28A H 0.4707 0.4028 1.0752 0.262 Uiso 1 1 calc R . .
H28B H 0.5084 0.4203 0.9941 0.262 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N3 77.1(4) . . ?
N1 Pt1 P1 176.4(3) . . ?
N3 Pt1 P1 106.4(3) . . ?
N1 Pt1 P2 106.2(3) . . ?
N3 Pt1 P2 176.6(3) . . ?
P1 Pt1 P2 70.30(11) . . ?
N1 Pt1 Pt2 42.8(2) . . ?
N3 Pt1 Pt2 42.3(3) . . ?
P1 Pt1 Pt2 139.84(8) . . ?
P2 Pt1 Pt2 140.33(8) . . ?
N3 Pt2 N1 77.7(4) . . ?
N3 Pt2 P3 106.4(3) . . ?
N1 Pt2 P3 175.9(2) . . ?
N3 Pt2 P4 176.4(3) . . ?
N1 Pt2 P4 105.9(2) . . ?
P3 Pt2 P4 69.98(11) . . ?
N3 Pt2 Pt1 43.1(3) . . ?
N1 Pt2 Pt1 42.8(2) . . ?
P3 Pt2 Pt1 140.85(8) . . ?
P4 Pt2 Pt1 140.20(8) . . ?
C1 P1 C21 113.9(6) . . ?
C1 P1 C11 111.0(5) . . ?
C21 P1 C11 101.3(5) . . ?
C1 P1 Pt1 95.8(4) . . ?
C21 P1 Pt1 118.3(4) . . ?
C11 P1 Pt1 117.2(4) . . ?
C1 P1 P2 40.8(4) . . ?
C21 P1 P2 127.8(4) . . ?
C11 P1 P2 128.9(4) . . ?
Pt1 P1 P2 55.00(9) . . ?
C1 P2 C41 114.5(5) . . ?
C1 P2 C31 112.6(6) . . ?
C41 P2 C31 102.2(5) . . ?
C1 P2 Pt1 95.1(4) . . ?
C41 P2 Pt1 117.1(4) . . ?
C31 P2 Pt1 116.0(4) . . ?
C1 P2 P1 40.5(4) . . ?
C41 P2 P1 127.1(4) . . ?
C31 P2 P1 129.3(4) . . ?
Pt1 P2 P1 54.71(9) . . ?
C2 P3 C61 113.9(5) . . ?
C2 P3 C51 112.9(5) . . ?
C61 P3 C51 102.4(5) . . ?
C2 P3 Pt2 95.7(4) . . ?
C61 P3 Pt2 120.4(4) . . ?
C51 P3 Pt2 112.0(4) . . ?
C2 P3 P4 40.7(4) . . ?
C61 P3 P4 130.0(4) . . ?
C51 P3 P4 126.2(4) . . ?
Pt2 P3 P4 55.07(10) . . ?
C2 P4 C71 111.6(6) . . ?
C2 P4 C81 114.5(5) . . ?
C71 P4 C81 101.9(5) . . ?
C2 P4 Pt2 95.8(4) . . ?
C71 P4 Pt2 117.0(4) . . ?
C81 P4 Pt2 116.6(4) . . ?
C2 P4 P3 40.9(4) . . ?
C71 P4 P3 128.8(4) . . ?
C81 P4 P3 127.7(4) . . ?
Pt2 P4 P3 54.96(9) . . ?
C1S O1 C4S 108.2(10) . . ?
C1S O1 Li 115.8(10) . . ?
C4S O1 Li 124.1(10) . . ?
C5S O2 C8S 107.7(13) . . ?
C5S O2 Li 124.1(11) . . ?
C8S O2 Li 123.2(11) . . ?
C12S O3 C9S 103.3(10) . . ?
C13S O4 C16S 106.6(14) . . ?
C17S O5 C20S 103.7(15) . . ?
C21S O6 C24S 109.0(18) . . ?
C25S O7 C28S 109.4(14) . . ?
N2 N1 Pt1 113.7(6) . . ?
N2 N1 Pt2 112.0(6) . . ?
Pt1 N1 Pt2 94.4(3) . . ?
N1 N2 Li 114.5(9) . . ?
N4 N3 Pt2 115.7(7) . . ?
N4 N3 Pt1 112.9(6) . . ?
Pt2 N3 Pt1 94.6(4) . . ?
N3 N4 Li 112.8(9) . . ?
P1 C1 P2 98.6(6) . . ?
P4 C2 P3 98.5(6) . . ?
C12 C11 C16 120.0(11) . . ?
C12 C11 P1 119.3(8) . . ?
C16 C11 P1 120.7(9) . . ?
C13 C12 C11 119.6(10) . . ?
C14 C13 C12 119.4(12) . . ?
C13 C14 C15 123.0(13) . . ?
C14 C15 C16 117.7(12) . . ?
C11 C16 C15 120.2(12) . . ?
C22 C21 C26 117.5(11) . . ?
C22 C21 P1 123.1(10) . . ?
C26 C21 P1 119.4(10) . . ?
C21 C22 C23 121.3(13) . . ?
C24 C23 C22 119.6(15) . . ?
C23 C24 C25 122.3(14) . . ?
C26 C25 C24 118.4(14) . . ?
C25 C26 C21 120.9(14) . . ?
C32 C31 C36 118.3(11) . . ?
C32 C31 P2 120.6(9) . . ?
C36 C31 P2 121.1(10) . . ?
C33 C32 C31 121.5(12) . . ?
C32 C33 C34 120.0(12) . . ?
C35 C34 C33 119.0(12) . . ?
C34 C35 C36 120.6(12) . . ?
C35 C36 C31 120.5(12) . . ?
C42 C41 C46 118.0(11) . . ?
C42 C41 P2 117.5(9) . . ?
C46 C41 P2 124.5(9) . . ?
C41 C42 C43 120.8(12) . . ?
C44 C43 C42 122.0(12) . . ?
C43 C44 C45 117.9(13) . . ?
C44 C45 C46 120.9(13) . . ?
C41 C46 C45 120.4(12) . . ?
C56 C51 C52 117.3(10) . . ?
C56 C51 P3 122.2(9) . . ?
C52 C51 P3 120.0(9) . . ?
C53 C52 C51 121.0(11) . . ?
C54 C53 C52 117.9(12) . . ?
C55 C54 C53 122.1(12) . . ?
C54 C55 C56 119.5(12) . . ?
C55 C56 C51 122.1(12) . . ?
C62 C61 C66 116.3(11) . . ?
C62 C61 P3 123.4(9) . . ?
C66 C61 P3 119.6(9) . . ?
C63 C62 C61 125.6(11) . . ?
C62 C63 C64 118.2(12) . . ?
C65 C64 C63 118.1(13) . . ?
C64 C65 C66 122.0(13) . . ?
C65 C66 C61 119.7(12) . . ?
C72 C71 C76 118.4(11) . . ?
C72 C71 P4 121.2(9) . . ?
C76 C71 P4 120.3(9) . . ?
C73 C72 C71 121.4(12) . . ?
C72 C73 C74 120.3(14) . . ?
C75 C74 C73 118.9(14) . . ?
C74 C75 C76 122.6(13) . . ?
C75 C76 C71 118.3(12) . . ?
C86 C81 C82 121.3(11) . . ?
C86 C81 P4 119.1(10) . . ?
C82 C81 P4 119.5(8) . . ?
C81 C82 C83 118.8(12) . . ?
C84 C83 C82 118.9(12) . . ?
C83 C84 C85 122.9(13) . . ?
C84 C85 C86 118.9(13) . . ?
C81 C86 C85 119.1(13) . . ?
F1 B F3 105.9(14) . . ?
F1 B F2 113.9(14) . . ?
F3 B F2 107.9(15) . . ?
F1 B F4 111.2(15) . . ?
F3 B F4 110.1(12) . . ?
F2 B F4 107.8(14) . . ?
O1 Li O2 116.0(11) . . ?
O1 Li N4 109.1(11) . . ?
O2 Li N4 107.7(12) . . ?
O1 Li N2 109.7(12) . . ?
O2 Li N2 107.7(11) . . ?
N4 Li N2 106.1(10) . . ?
O1 C1S C2S 108.7(11) . . ?
C1S C2S C3S 100.5(11) . . ?
C4S C3S C2S 102.4(12) . . ?
O1 C4S C3S 103.6(11) . . ?
C6S C5S O2 110.7(15) . . ?
C5S C6S C7S 107.6(15) . . ?
C6S C7S C8S 105.1(14) . . ?
O2 C8S C7S 105.1(13) . . ?
O3 C9S C10S 105.7(9) . . ?
C9S C10S C11S 104.0(8) . . ?
C12S C11S C10S 104.3(8) . . ?
O3 C12S C11S 106.0(9) . . ?
O4 C13S C14S 106.2(11) . . ?
C13S C14S C15S 103.8(11) . . ?
C16S C15S C14S 106.4(9) . . ?
C15S C16S O4 107.7(11) . . ?
O5 C17S C18S 107.9(11) . . ?
C17S C18S C19S 103.7(9) . . ?
C20S C19S C18S 104.2(9) . . ?
O5 C20S C19S 107.1(12) . . ?
O6 C21S C22S 103.3(14) . . ?
C21S C22S C23S 103.6(13) . . ?
C24S C23S C22S 104.0(11) . . ?
C23S C24S O6 108.1(13) . . ?
O7 C25S C26S 107.3(13) . . ?
C25S C26S C27S 105.3(12) . . ?
C28S C27S C26S 105.8(11) . . ?
O7 C28S C27S 107.3(12) . . ?
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 N1 2.092(8) . ?
Pt1 N3 2.104(10) . ?
Pt1 P1 2.248(3) . ?
Pt1 P2 2.256(3) . ?
Pt1 Pt2 3.0718(9) . ?
Pt2 N3 2.075(9) . ?
Pt2 N1 2.094(9) . ?
Pt2 P3 2.251(3) . ?
Pt2 P4 2.254(3) . ?
P1 C1 1.704(12) . ?
P1 C21 1.810(12) . ?
P1 C11 1.828(11) . ?
P1 P2 2.593(4) . ?
P2 C1 1.716(11) . ?
P2 C41 1.828(12) . ?
P2 C31 1.830(12) . ?
P3 C2 1.709(12) . ?
P3 C61 1.816(12) . ?
P3 C51 1.818(10) . ?
P3 P4 2.583(4) . ?
P4 C2 1.702(11) . ?
P4 C71 1.790(12) . ?
P4 C81 1.832(10) . ?
F1 B 1.35(2) . ?
F2 B 1.37(2) . ?
F3 B 1.372(18) . ?
F4 B 1.388(19) . ?
O1 C1S 1.417(15) . ?
O1 C4S 1.484(15) . ?
O1 Li 1.88(2) . ?
O2 C5S 1.408(17) . ?
O2 C8S 1.445(16) . ?
O2 Li 1.94(2) . ?
O3 C12S 1.404(12) . ?
O3 C9S 1.418(12) . ?
O4 C13S 1.412(14) . ?
O4 C16S 1.414(14) . ?
O5 C17S 1.385(14) . ?
O5 C20S 1.397(14) . ?
O6 C21S 1.407(17) . ?
O6 C24S 1.410(16) . ?
O7 C25S 1.391(16) . ?
O7 C28S 1.410(16) . ?
N1 N2 1.472(13) . ?
N2 Li 2.06(2) . ?
N3 N4 1.461(13) . ?
N4 Li 2.06(2) . ?
C11 C12 1.382(15) . ?
C11 C16 1.389(16) . ?
C12 C13 1.382(16) . ?
C13 C14 1.353(17) . ?
C14 C15 1.370(18) . ?
C15 C16 1.394(17) . ?
C21 C22 1.388(17) . ?
C21 C26 1.420(17) . ?
C22 C23 1.392(18) . ?
C23 C24 1.32(2) . ?
C24 C25 1.42(2) . ?
C25 C26 1.363(17) . ?
C31 C32 1.374(16) . ?
C31 C36 1.382(16) . ?
C32 C33 1.372(17) . ?
C33 C34 1.379(18) . ?
C34 C35 1.375(19) . ?
C35 C36 1.376(17) . ?
C41 C42 1.367(16) . ?
C41 C46 1.374(16) . ?
C42 C43 1.372(17) . ?
C43 C44 1.341(18) . ?
C44 C45 1.377(18) . ?
C45 C46 1.381(17) . ?
C51 C56 1.404(16) . ?
C51 C52 1.410(16) . ?
C52 C53 1.408(17) . ?
C53 C54 1.397(17) . ?
C54 C55 1.361(17) . ?
C55 C56 1.374(17) . ?
C61 C62 1.348(16) . ?
C61 C66 1.401(16) . ?
C62 C63 1.329(17) . ?
C63 C64 1.408(19) . ?
C64 C65 1.358(18) . ?
C65 C66 1.369(17) . ?
C71 C72 1.390(16) . ?
C71 C76 1.399(16) . ?
C72 C73 1.364(17) . ?
C73 C74 1.369(19) . ?
C74 C75 1.361(19) . ?
C75 C76 1.379(18) . ?
C81 C86 1.376(16) . ?
C81 C82 1.391(16) . ?
C82 C83 1.421(17) . ?
C83 C84 1.364(18) . ?
C84 C85 1.361(19) . ?
C85 C86 1.423(19) . ?
C1S C2S 1.504(19) . ?
C2S C3S 1.536(19) . ?
C3S C4S 1.50(2) . ?
C5S C6S 1.41(2) . ?
C6S C7S 1.45(2) . ?
C7S C8S 1.51(2) . ?
C9S C10S 1.457(13) . ?
C10S C11S 1.493(16) . ?
C11S C12S 1.479(13) . ?
C13S C14S 1.447(15) . ?
C14S C15S 1.480(18) . ?
C15S C16S 1.437(15) . ?
C17S C18S 1.448(15) . ?
C18S C19S 1.484(17) . ?
C19S C20S 1.463(15) . ?
C21S C22S 1.472(17) . ?
C22S C23S 1.50(2) . ?
C23S C24S 1.441(16) . ?
C25S C26S 1.434(16) . ?
C26S C27S 1.47(2) . ?
C27S C28S 1.447(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337459
