#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:46:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179127 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308950.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_4308950
loop_
_publ_author_name
'Alvaro Díez'
'Juan Forniés'
'Ana García'
'Elena Lalinde'
'M. Teresa Moreno'
_publ_section_title
;
Synthesis, Structural Characterization, and Photophysical Properties of
Palladium and Platinum(II) Complexes Containing 7,8-Benzoquinolinate and
Various Phosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2443
_journal_page_last               2453
_journal_paper_doi               10.1021/ic048272g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C51 H47 Cl N O5 P2 Pt'
_chemical_formula_weight         1046.38
_chemical_name_common            'agf11: ad45'
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 110.6080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5499(2)
_cell_length_b                   14.5206(2)
_cell_length_c                   20.9079(4)
_cell_measurement_reflns_used    28750
_cell_measurement_temperature    173.0(10)
_cell_volume                     4418.79(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0201029
_diffrn_orient_matrix_UB_12      -0.0042374
_diffrn_orient_matrix_UB_13      0.0509034
_diffrn_orient_matrix_UB_21      -0.0654779
_diffrn_orient_matrix_UB_22      0.0043413
_diffrn_orient_matrix_UB_23      -0.0029701
_diffrn_orient_matrix_UB_31      -0.0053855
_diffrn_orient_matrix_UB_32      -0.0686
_diffrn_orient_matrix_UB_33      -0.0033322
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49070
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.153
_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     553
_refine_ls_number_reflns         10120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0499
_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)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                6535
_reflns_number_total             10120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048272gsi20041209_011236_2.cif
_cod_data_source_block           for_complex_6.1(acetone)0.5(hexane)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4308950
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 0.259654(12) 0.222347(16) 0.012408(10) 0.02053(8) Uani 1 1 d . . .
P1 P 0.34019(9) 0.32950(11) 0.08826(7) 0.0225(3) Uani 1 1 d . A .
P2 P 0.18694(9) 0.34413(11) -0.05182(7) 0.0240(3) Uani 1 1 d . A .
N1A N 0.1941(3) 0.1160(3) -0.0552(2) 0.0200(11) Uani 0.5 1 d P A 1
C43A C 0.3201(3) 0.1083(4) 0.0717(2) 0.0242(12) Uani 0.5 1 d P A 1
C43B C 0.1941(3) 0.1160(3) -0.0552(2) 0.0200(11) Uani 0.5 1 d P A 2
N1B N 0.3201(3) 0.1083(4) 0.0717(2) 0.0242(12) Uani 0.5 1 d P A 2
C1 C 0.3039(3) 0.4444(4) 0.0550(3) 0.0248(13) Uani 1 1 d . . .
C2 C 0.2393(3) 0.4488(4) -0.0074(3) 0.0284(13) Uani 1 1 d . A .
H2 H 0.2212 0.5057 -0.0281 0.034 Uiso 1 1 calc R . .
C3 C 0.3522(3) 0.5278(4) 0.0932(3) 0.0279(14) Uani 1 1 d . A .
C4 C 0.3542(4) 0.5496(4) 0.1597(3) 0.0368(16) Uani 1 1 d . . .
H4 H 0.3227 0.5139 0.1811 0.044 Uiso 1 1 calc R A .
C5 C 0.4046(4) 0.6260(5) 0.1918(3) 0.0450(18) Uani 1 1 d . A .
H5 H 0.4066 0.64 0.2357 0.054 Uiso 1 1 calc R . .
C6 C 0.4497(4) 0.6796(4) 0.1639(3) 0.0370(16) Uani 1 1 d . . .
H6 H 0.4823 0.7301 0.1877 0.044 Uiso 1 1 calc R A .
C7 C 0.4485(4) 0.6604(5) 0.0992(3) 0.0424(16) Uani 1 1 d . A .
H7 H 0.4807 0.6977 0.0793 0.051 Uiso 1 1 calc R . .
C8 C 0.3988(4) 0.5850(4) 0.0632(3) 0.0347(15) Uani 1 1 d . . .
H8 H 0.397 0.5731 0.019 0.042 Uiso 1 1 calc R A .
C9 C 0.4626(3) 0.3297(4) 0.1037(2) 0.0266(13) Uani 1 1 d . . .
C10 C 0.4955(3) 0.2679(4) 0.0669(3) 0.0302(14) Uani 1 1 d . A .
H10 H 0.4556 0.2259 0.0375 0.036 Uiso 1 1 calc R . .
C11 C 0.5877(4) 0.2685(5) 0.0739(3) 0.0413(17) Uani 1 1 d . . .
H11 H 0.6091 0.2269 0.0491 0.05 Uiso 1 1 calc R A .
C12 C 0.6474(4) 0.3298(5) 0.1170(3) 0.0435(17) Uani 1 1 d . A .
H12 H 0.709 0.3301 0.1213 0.052 Uiso 1 1 calc R . .
C13 C 0.6158(4) 0.3906(5) 0.1536(3) 0.0411(17) Uani 1 1 d . . .
H13 H 0.6565 0.4316 0.1833 0.049 Uiso 1 1 calc R A .
C14 C 0.5237(3) 0.3917(4) 0.1470(3) 0.0317(14) Uani 1 1 d . A .
H14 H 0.503 0.4341 0.1717 0.038 Uiso 1 1 calc R . .
C15 C 0.3235(3) 0.3238(4) 0.1702(2) 0.0224(12) Uani 1 1 d . . .
C16 C 0.3943(4) 0.3103(4) 0.2323(3) 0.0350(15) Uani 1 1 d . A .
H16 H 0.4548 0.3085 0.234 0.042 Uiso 1 1 calc R . .
C17 C 0.3752(4) 0.2994(5) 0.2919(3) 0.0465(19) Uani 1 1 d . . .
H17 H 0.4223 0.2882 0.3332 0.056 Uiso 1 1 calc R A .
C18 C 0.2858(4) 0.3052(5) 0.2891(3) 0.047(2) Uani 1 1 d . A .
H18 H 0.2729 0.2989 0.3291 0.056 Uiso 1 1 calc R . .
C19 C 0.2150(4) 0.3202(5) 0.2285(3) 0.0435(17) Uani 1 1 d . . .
H19 H 0.155 0.3246 0.2276 0.052 Uiso 1 1 calc R A .
C20 C 0.2336(3) 0.3288(5) 0.1692(3) 0.0334(15) Uani 1 1 d . A .
H20 H 0.1856 0.338 0.128 0.04 Uiso 1 1 calc R . .
C21 C 0.0663(3) 0.3568(4) -0.0632(3) 0.0283(14) Uani 1 1 d . . .
C22 C 0.0277(4) 0.2945(5) -0.0305(3) 0.0378(17) Uani 1 1 d . A .
H22 H 0.0622 0.2449 -0.0068 0.045 Uiso 1 1 calc R . .
C23 C -0.0623(4) 0.3060(5) -0.0332(3) 0.053(2) Uani 1 1 d . . .
H23 H -0.0882 0.2646 -0.0112 0.063 Uiso 1 1 calc R A .
C24 C -0.1122(4) 0.3790(6) -0.0688(4) 0.063(2) Uani 1 1 d . A .
H24 H -0.1722 0.3874 -0.0704 0.076 Uiso 1 1 calc R . .
C25 C -0.0751(4) 0.4408(6) -0.1024(4) 0.064(2) Uani 1 1 d . . .
H25 H -0.1108 0.4887 -0.1277 0.077 Uiso 1 1 calc R A .
C26 C 0.0155(4) 0.4310(5) -0.0984(3) 0.0494(19) Uani 1 1 d . A .
H26 H 0.0418 0.4738 -0.1191 0.059 Uiso 1 1 calc R . .
C27 C 0.1984(3) 0.3534(4) -0.1353(3) 0.0258(13) Uani 1 1 d . . .
C28 C 0.1246(4) 0.3445(4) -0.1962(3) 0.0347(15) Uani 1 1 d . A .
H28 H 0.0652 0.3403 -0.1958 0.042 Uiso 1 1 calc R . .
C29 C 0.1396(4) 0.3420(5) -0.2576(3) 0.0412(17) Uani 1 1 d . . .
H29 H 0.0902 0.3347 -0.2983 0.049 Uiso 1 1 calc R A .
C30 C 0.2276(4) 0.3502(4) -0.2586(3) 0.0396(16) Uani 1 1 d . A .
H30 H 0.2373 0.3492 -0.3 0.047 Uiso 1 1 calc R . .
C31 C 0.3001(4) 0.3597(5) -0.1989(3) 0.0418(18) Uani 1 1 d . . .
H31 H 0.3593 0.3651 -0.1997 0.05 Uiso 1 1 calc R A .
C32 C 0.2859(4) 0.3615(5) -0.1374(3) 0.0391(17) Uani 1 1 d . A .
H32 H 0.3358 0.3683 -0.0969 0.047 Uiso 1 1 calc R . .
C33 C 0.1311(3) 0.1211(4) -0.1205(3) 0.0279(14) Uani 1 1 d . . .
H33 H 0.1114 0.1786 -0.1398 0.034 Uiso 1 1 calc R A 1
C34 C 0.0965(4) 0.0430(5) -0.1578(3) 0.0347(15) Uani 1 1 d . A .
H34 H 0.0539 0.049 -0.2019 0.042 Uiso 1 1 calc R . .
C35 C 0.1225(3) -0.0427(4) -0.1324(3) 0.0295(14) Uani 1 1 d . . .
H35 H 0.0977 -0.0945 -0.1586 0.035 Uiso 1 1 calc R A .
C36 C 0.1879(3) -0.0524(4) -0.0653(3) 0.0246(13) Uani 1 1 d . A .
C37 C 0.2189(4) -0.1377(4) -0.0331(3) 0.0296(14) Uani 1 1 d . . .
H37 H 0.1966 -0.1919 -0.0568 0.035 Uiso 1 1 calc R A .
C38 C 0.2800(3) -0.1426(4) 0.0311(3) 0.0284(14) Uani 1 1 d . A .
H38 H 0.2984 -0.1999 0.0511 0.034 Uiso 1 1 calc R . .
C39 C 0.3168(3) -0.0609(4) 0.0690(3) 0.0269(14) Uani 1 1 d . . .
C40 C 0.3809(3) -0.0619(4) 0.1369(3) 0.0288(14) Uani 1 1 d . A .
H40 H 0.4022 -0.1175 0.1589 0.035 Uiso 1 1 calc R . .
C41 C 0.4112(4) 0.0198(4) 0.1696(3) 0.0319(15) Uani 1 1 d . . .
H41 H 0.4522 0.0193 0.2145 0.038 Uiso 1 1 calc R A .
C42 C 0.3817(3) 0.1033(4) 0.1370(3) 0.0302(14) Uani 1 1 d . A .
H42 H 0.4046 0.1576 0.1603 0.036 Uiso 1 1 calc R B 1
C44 C 0.2878(3) 0.0249(4) 0.0388(3) 0.0224(12) Uani 1 1 d . A .
C45 C 0.2212(3) 0.0302(4) -0.0293(3) 0.0203(12) Uani 1 1 d . . .
Cl1 Cl 0.07107(9) -0.32160(12) -0.16121(7) 0.0382(4) Uani 1 1 d . . .
O1 O 0.0113(3) -0.2641(4) -0.1392(3) 0.0744(17) Uani 1 1 d . . .
O2 O 0.1356(3) -0.3643(3) -0.1025(2) 0.0583(14) Uani 1 1 d . . .
O3 O 0.0168(3) -0.3867(4) -0.2086(2) 0.0675(15) Uani 1 1 d . . .
O4 O 0.1200(3) -0.2632(3) -0.1928(2) 0.0549(13) Uani 1 1 d . . .
C100 C 0.1452(6) 0.0475(6) 0.1497(4) 0.081(3) Uani 1 1 d . . .
H10A H 0.1121 0.0178 0.175 0.121 Uiso 1 1 calc R . .
H10B H 0.1733 0.1027 0.173 0.121 Uiso 1 1 calc R . .
H10C H 0.1919 0.0067 0.1461 0.121 Uiso 1 1 calc R . .
C101 C 0.0792(5) 0.0716(6) 0.0785(4) 0.071(3) Uani 1 1 d . . .
H10D H 0.1124 0.1053 0.0545 0.086 Uiso 1 1 calc R . .
H10E H 0.0316 0.1118 0.0827 0.086 Uiso 1 1 calc R . .
C102 C -0.0340(5) 0.0123(6) -0.0363(4) 0.070(2) Uani 1 1 d . . .
H10F H -0.0816 0.0523 -0.0318 0.084 Uiso 1 1 calc R . .
H10G H -0.0013 0.0463 -0.0605 0.084 Uiso 1 1 calc R . .
O200 O 0.4425(5) 0.1432(5) -0.0709(3) 0.111(2) Uani 1 1 d . . .
C200 C 0.9002(5) 0.4142(5) 0.3898(5) 0.055(2) Uani 1 1 d . . .
C201 C 0.5888(5) 0.0107(6) 0.0841(4) 0.079(3) Uani 1 1 d . . .
H20A H 0.5608 0.0473 0.1097 0.119 Uiso 1 1 calc R . .
H20B H 0.5506 0.0111 0.0367 0.119 Uiso 1 1 calc R . .
H20C H 0.648 0.0357 0.0892 0.119 Uiso 1 1 calc R . .
C202 C 0.8416(6) 0.3976(7) 0.3210(5) 0.098(3) Uani 1 1 d . . .
H20D H 0.8604 0.4356 0.2907 0.147 Uiso 1 1 calc R . .
H20E H 0.7794 0.412 0.3161 0.147 Uiso 1 1 calc R . .
H20F H 0.8457 0.334 0.3099 0.147 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'
O O 0.0106 0.006 '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'
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'
Cl Cl 0.1484 0.1585 '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
C43A Pt1 N1A 79.99(19) . . ?
C43A Pt1 P1 96.16(14) . . ?
N1A Pt1 P1 175.43(13) . . ?
C43A Pt1 P2 177.09(13) . . ?
N1A Pt1 P2 98.76(13) . . ?
P1 Pt1 P2 85.20(5) . . ?
C9 P1 C1 103.4(3) . . ?
C9 P1 C15 108.7(2) . . ?
C1 P1 C15 105.9(3) . . ?
C9 P1 Pt1 114.4(2) . . ?
C1 P1 Pt1 110.03(18) . . ?
C15 P1 Pt1 113.65(18) . . ?
C21 P2 C2 103.8(3) . . ?
C21 P2 C27 108.2(2) . . ?
C2 P2 C27 104.5(3) . . ?
C21 P2 Pt1 115.7(2) . . ?
C2 P2 Pt1 108.00(18) . . ?
C27 P2 Pt1 115.38(18) . . ?
C45 N1A C33 117.2(5) . . ?
C45 N1A Pt1 113.3(3) . . ?
C33 N1A Pt1 129.5(4) . . ?
C42 C43A C44 116.8(5) . . ?
C42 C43A Pt1 130.3(4) . . ?
C44 C43A Pt1 112.8(3) . . ?
C2 C1 C3 123.0(5) . . ?
C2 C1 P1 116.2(4) . . ?
C3 C1 P1 120.5(4) . . ?
C1 C2 P2 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
P2 C2 H2 119.8 . . ?
C8 C3 C4 118.4(5) . . ?
C8 C3 C1 119.0(5) . . ?
C4 C3 C1 122.6(5) . . ?
C5 C4 C3 118.0(6) . . ?
C5 C4 H4 121 . . ?
C3 C4 H4 121 . . ?
C6 C5 C4 123.8(6) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C7 119.5(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 120.1(6) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C14 C9 C10 118.6(5) . . ?
C14 C9 P1 123.4(4) . . ?
C10 C9 P1 117.9(4) . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.9(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.1(6) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C20 118.8(5) . . ?
C16 C15 P1 123.9(4) . . ?
C20 C15 P1 117.3(4) . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C26 C21 C22 120.2(5) . . ?
C26 C21 P2 121.2(5) . . ?
C22 C21 P2 118.4(4) . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.0(6) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 121.3(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 119.9(7) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 119.2(6) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C32 C27 C28 118.9(5) . . ?
C32 C27 P2 117.8(4) . . ?
C28 C27 P2 123.1(4) . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
N1A C33 C34 121.2(5) . . ?
N1A C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 122.1(5) . . ?
C35 C34 H34 119 . . ?
C33 C34 H34 119 . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C45 119.4(5) . . ?
C37 C36 C35 124.4(5) . . ?
C45 C36 C35 116.2(5) . . ?
C38 C37 C36 121.7(5) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 121.0(5) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C44 C39 C40 117.5(5) . . ?
C44 C39 C38 119.1(5) . . ?
C40 C39 C38 123.4(5) . . ?
C41 C40 C39 119.3(5) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 121.0(5) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43A C42 C41 122.1(6) . . ?
C43A C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C43A C44 C39 123.2(5) . . ?
C43A C44 C45 116.8(5) . . ?
C39 C44 C45 120.0(5) . . ?
N1A C45 C36 124.0(5) . . ?
N1A C45 C44 117.1(5) . . ?
C36 C45 C44 118.9(5) . . ?
O3 Cl1 O2 112.3(3) . . ?
O3 Cl1 O1 108.6(3) . . ?
O2 Cl1 O1 108.4(3) . . ?
O3 Cl1 O4 110.6(3) . . ?
O2 Cl1 O4 108.9(3) . . ?
O1 Cl1 O4 108.0(3) . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C100 C101 C102 113.4(7) . 3 ?
C100 C101 H10D 108.9 . . ?
C102 C101 H10D 108.9 3 . ?
C100 C101 H10E 108.9 . . ?
C102 C101 H10E 108.9 3 . ?
H10D C101 H10E 107.7 . . ?
C101 C102 C102 113.4(9) 3 3 ?
C101 C102 H10F 108.9 3 . ?
C102 C102 H10F 108.9 3 . ?
C101 C102 H10G 108.9 3 . ?
C102 C102 H10G 108.9 3 . ?
H10F C102 H10G 107.7 . . ?
O200 C200 C202 125.3(9) 4_666 . ?
O200 C200 C201 116.2(9) 4_666 2_655 ?
C202 C200 C201 118.6(8) . 2_655 ?
C200 C201 H20A 109.5 2_645 . ?
C200 C201 H20B 109.5 2_645 . ?
H20A C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 2_645 . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C200 C202 H20D 109.5 . . ?
C200 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C200 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
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 C43A 2.085(5) . ?
Pt1 N1A 2.100(5) . ?
Pt1 P1 2.2597(14) . ?
Pt1 P2 2.2672(14) . ?
P1 C9 1.815(5) . ?
P1 C1 1.819(6) . ?
P1 C15 1.822(5) . ?
P2 C21 1.815(5) . ?
P2 C2 1.817(6) . ?
P2 C27 1.820(5) . ?
N1A C45 1.365(7) . ?
N1A C33 1.374(6) . ?
C43A C42 1.365(6) . ?
C43A C44 1.395(7) . ?
C1 C2 1.338(7) . ?
C1 C3 1.499(8) . ?
C2 H2 0.93 . ?
C3 C8 1.390(8) . ?
C3 C4 1.414(8) . ?
C4 C5 1.387(8) . ?
C4 H4 0.93 . ?
C5 C6 1.315(9) . ?
C5 H5 0.93 . ?
C6 C7 1.375(8) . ?
C6 H6 0.93 . ?
C7 C8 1.396(8) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 C14 1.389(7) . ?
C9 C10 1.392(8) . ?
C10 C11 1.389(7) . ?
C10 H10 0.93 . ?
C11 C12 1.370(9) . ?
C11 H11 0.93 . ?
C12 C13 1.368(9) . ?
C12 H12 0.93 . ?
C13 C14 1.390(7) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C16 1.390(7) . ?
C15 C20 1.393(7) . ?
C16 C17 1.388(8) . ?
C16 H16 0.93 . ?
C17 C18 1.373(8) . ?
C17 H17 0.93 . ?
C18 C19 1.371(8) . ?
C18 H18 0.93 . ?
C19 C20 1.374(8) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C26 1.385(8) . ?
C21 C22 1.390(8) . ?
C22 C23 1.391(8) . ?
C22 H22 0.93 . ?
C23 C24 1.369(10) . ?
C23 H23 0.93 . ?
C24 C25 1.384(10) . ?
C24 H24 0.93 . ?
C25 C26 1.390(8) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 C32 1.382(7) . ?
C27 C28 1.388(7) . ?
C28 C29 1.382(8) . ?
C28 H28 0.93 . ?
C29 C30 1.381(8) . ?
C29 H29 0.93 . ?
C30 C31 1.363(7) . ?
C30 H30 0.93 . ?
C31 C32 1.380(8) . ?
C31 H31 0.93 . ?
C32 H32 0.93 . ?
C33 C34 1.375(8) . ?
C33 H33 0.93 . ?
C34 C35 1.358(8) . ?
C34 H34 0.93 . ?
C35 C36 1.420(7) . ?
C35 H35 0.93 . ?
C36 C37 1.411(8) . ?
C36 C45 1.413(7) . ?
C37 C38 1.346(8) . ?
C37 H37 0.93 . ?
C38 C39 1.429(8) . ?
C38 H38 0.93 . ?
C39 C44 1.399(8) . ?
C39 C40 1.418(7) . ?
C40 C41 1.367(8) . ?
C40 H40 0.93 . ?
C41 C42 1.388(8) . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
C44 C45 1.439(7) . ?
Cl1 O3 1.414(5) . ?
Cl1 O2 1.426(4) . ?
Cl1 O1 1.440(5) . ?
Cl1 O4 1.445(4) . ?
C100 C101 1.523(10) . ?
C100 H10A 0.96 . ?
C100 H10B 0.96 . ?
C100 H10C 0.96 . ?
C101 C102 1.523(11) 3 ?
C101 H10D 0.97 . ?
C101 H10E 0.97 . ?
C102 C101 1.523(11) 3 ?
C102 C102 1.555(14) 3 ?
C102 H10F 0.97 . ?
C102 H10G 0.97 . ?
O200 C200 1.193(9) 4_565 ?
C200 O200 1.193(9) 4_666 ?
C200 C202 1.427(10) . ?
C200 C201 1.490(11) 2_655 ?
C201 C200 1.490(11) 2_645 ?
C201 H20A 0.96 . ?
C201 H20B 0.96 . ?
C201 H20C 0.96 . ?
C202 H20D 0.96 . ?
C202 H20E 0.96 . ?
C202 H20F 0.96 . ?
