#------------------------------------------------------------------------------
#$Date: 2016-01-28 06:50:15 +0200 (Thu, 28 Jan 2016) $
#$Revision: 175207 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/81/7038146.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_7038146
loop_
_publ_author_name
'Ara, Irene'
'Forniés, Juan'
'Ibáñez, Susana'
'Mastrorilli, Piero'
'Todisco, Stefano'
'Gallo, Vito'
_publ_section_title
;
 Polynuclear platinum phosphanido/phosphinito complexes: formation of P-O
 and P-O-P bonds through reductive coupling processes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2156
_journal_page_last               2171
_journal_paper_doi               10.1039/c5dt02593a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C120 H80 Cl2 F20 O2 P8 Pt6 2(C16 H36 N) 2(C3 H6 O) 1.5(C6 H14)'
_chemical_formula_sum            'C83.5 H92.5 Cl F10 N O2 P4 Pt3'
_chemical_formula_weight         2076.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.7560(10)
_cell_angle_beta                 95.6760(10)
_cell_angle_gamma                97.0240(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7673(6)
_cell_length_b                   14.5107(7)
_cell_length_c                   26.1772(13)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.35
_cell_measurement_theta_min      4.44
_cell_volume                     4365.3(4)
_computing_cell_refinement       'SAINT+ 6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ 6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    4.963
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_correction_T_min  0.3821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Area-Detector Absorption Correction. Bruker-AXS
within SAINT+ package, v. 6.02 (1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2035
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.785
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         15258
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+21.2791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                12176
_reflns_number_total             15258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02593a1.cif
_cod_data_source_block           ial291a
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C83.50 H92.50 Cl F10 N O2 P4 Pt3'
_cod_database_code               7038146
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
Pt1 Pt 0.14693(3) 0.49760(2) 0.265402(12) 0.02703(10) Uani 1 1 d .
Pt2 Pt 0.08510(3) 0.303021(19) 0.143692(12) 0.02442(9) Uani 1 1 d .
Pt3 Pt 0.03696(3) 0.104654(19) 0.046461(12) 0.02877(10) Uani 1 1 d .
Cl1 Cl -0.0337(2) 0.06282(13) -0.04458(8) 0.0435(6) Uani 1 1 d .
P1 P 0.1527(2) 0.51556(13) 0.18136(8) 0.0269(5) Uani 1 1 d .
P2 P 0.09603(19) 0.34022(14) 0.23408(8) 0.0241(5) Uani 1 1 d .
P3 P 0.0329(2) 0.25990(13) 0.05550(8) 0.0250(5) Uani 1 1 d .
P4 P 0.1073(2) 0.15125(13) 0.12947(8) 0.0259(5) Uani 1 1 d .
F2 F 0.3816(5) 0.6476(4) 0.3005(3) 0.0554(16) Uani 1 1 d .
F3 F 0.4136(6) 0.8309(4) 0.3371(3) 0.079(2) Uani 1 1 d .
F4 F 0.2298(7) 0.9274(4) 0.3469(2) 0.070(2) Uani 1 1 d .
F5 F 0.0120(6) 0.8347(3) 0.3201(2) 0.0536(16) Uani 1 1 d .
F6 F -0.0218(5) 0.6514(4) 0.2839(2) 0.0448(14) Uani 1 1 d .
F8 F 0.3470(5) 0.4540(4) 0.3469(2) 0.0498(15) Uani 1 1 d .
F9 F 0.3517(6) 0.4094(5) 0.4429(2) 0.072(2) Uani 1 1 d .
F10 F 0.1582(7) 0.3995(6) 0.4913(2) 0.086(2) Uani 1 1 d .
F11 F -0.0428(6) 0.4383(5) 0.4420(2) 0.074(2) Uani 1 1 d .
F12 F -0.0494(5) 0.4850(4) 0.3468(2) 0.0446(14) Uani 1 1 d .
O1 O 0.0661(5) 0.4445(4) 0.1419(2) 0.0293(13) Uani 1 1 d .
C1 C 0.1779(9) 0.6391(6) 0.2917(3) 0.037(2) Uani 1 1 d .
C2 C 0.2854(9) 0.6918(6) 0.3058(4) 0.041(2) Uani 1 1 d .
C3 C 0.3040(10) 0.7861(7) 0.3233(4) 0.049(3) Uani 1 1 d .
C4 C 0.2123(11) 0.8337(6) 0.3284(4) 0.048(3) Uani 1 1 d .
C5 C 0.1028(10) 0.7873(6) 0.3146(3) 0.040(2) Uani 1 1 d .
C6 C 0.0874(8) 0.6935(6) 0.2970(3) 0.031(2) Uani 1 1 d .
C7 C 0.1487(8) 0.4717(6) 0.3418(3) 0.033(2) Uani 1 1 d .
C8 C 0.2473(9) 0.4514(6) 0.3692(4) 0.041(2) Uani 1 1 d .
C9 C 0.2522(10) 0.4280(7) 0.4183(4) 0.051(3) Uani 1 1 d .
C10 C 0.1543(12) 0.4229(8) 0.4425(4) 0.059(3) Uani 1 1 d .
C11 C 0.0541(11) 0.4432(8) 0.4183(4) 0.054(3) Uani 1 1 d .
C12 C 0.0533(9) 0.4670(6) 0.3684(3) 0.039(2) Uani 1 1 d .
C13 C 0.1292(8) 0.6303(5) 0.1651(3) 0.030(2) Uani 1 1 d .
C14 C 0.2146(9) 0.7070(5) 0.1779(3) 0.033(2) Uani 1 1 d .
H14 H 0.2898 0.6987 0.1916 0.040 Uiso 1 1 calc R
C15 C 0.1907(10) 0.7956(6) 0.1708(4) 0.041(2) Uani 1 1 d .
H15 H 0.2495 0.8479 0.1801 0.049 Uiso 1 1 calc R
C16 C 0.0842(9) 0.8087(6) 0.1508(4) 0.040(2) Uani 1 1 d .
H16 H 0.0691 0.8699 0.1458 0.048 Uiso 1 1 calc R
C17 C -0.0025(9) 0.7335(6) 0.1377(3) 0.037(2) Uani 1 1 d .
H17 H -0.0772 0.7429 0.1238 0.045 Uiso 1 1 calc R
C18 C 0.0201(8) 0.6435(6) 0.1448(3) 0.033(2) Uani 1 1 d .
H18 H -0.0392 0.5915 0.1358 0.039 Uiso 1 1 calc R
C19 C 0.2973(8) 0.5036(5) 0.1641(4) 0.036(2) Uani 1 1 d .
C20 C 0.3818(10) 0.4864(7) 0.2010(5) 0.053(3) Uani 1 1 d .
H20 H 0.3640 0.4833 0.2354 0.064 Uiso 1 1 calc R
C21 C 0.4906(12) 0.4738(8) 0.1891(6) 0.074(4) Uani 1 1 d .
H21 H 0.5477 0.4633 0.2152 0.089 Uiso 1 1 calc R
C22 C 0.5159(13) 0.4763(8) 0.1397(7) 0.077(4) Uani 1 1 d .
H22 H 0.5908 0.4671 0.1313 0.092 Uiso 1 1 calc R
C23 C 0.4339(13) 0.4922(8) 0.1015(6) 0.076(4) Uani 1 1 d .
H23 H 0.4525 0.4933 0.0670 0.091 Uiso 1 1 calc R
C24 C 0.3231(10) 0.5068(7) 0.1135(4) 0.052(3) Uani 1 1 d .
H24 H 0.2666 0.5187 0.0875 0.063 Uiso 1 1 calc R
C25 C -0.0569(8) 0.3124(7) 0.2403(3) 0.036(2) Uani 1 1 d .
C26 C -0.1244(9) 0.3838(8) 0.2346(4) 0.049(3) Uani 1 1 d .
H26 H -0.0886 0.4457 0.2332 0.058 Uiso 1 1 calc R
C27 C -0.2428(11) 0.3649(12) 0.2308(5) 0.077(4) Uani 1 1 d .
H27 H -0.2880 0.4139 0.2267 0.093 Uiso 1 1 calc R
C28 C -0.2956(12) 0.2775(14) 0.2329(6) 0.099(6) Uani 1 1 d .
H28 H -0.3772 0.2659 0.2307 0.119 Uiso 1 1 calc R
C29 C -0.2306(12) 0.2040(10) 0.2385(6) 0.088(5) Uani 1 1 d .
H29 H -0.2678 0.1426 0.2397 0.106 Uiso 1 1 calc R
C30 C -0.1105(9) 0.2221(7) 0.2421(4) 0.048(3) Uani 1 1 d .
H30 H -0.0655 0.1729 0.2458 0.057 Uiso 1 1 calc R
C31 C 0.1758(8) 0.2702(6) 0.2745(3) 0.035(2) Uani 1 1 d .
C32 C 0.2851(9) 0.2572(6) 0.2634(5) 0.050(3) Uani 1 1 d .
H32 H 0.3143 0.2815 0.2346 0.060 Uiso 1 1 calc R
C33 C 0.3530(10) 0.2089(7) 0.2937(6) 0.074(4) Uani 1 1 d .
H33 H 0.4287 0.2011 0.2860 0.089 Uiso 1 1 calc R
C34 C 0.3099(14) 0.1720(9) 0.3354(6) 0.087(5) Uani 1 1 d .
H34 H 0.3553 0.1375 0.3558 0.105 Uiso 1 1 calc R
C35 C 0.2029(14) 0.1858(8) 0.3467(5) 0.073(4) Uani 1 1 d .
H35 H 0.1743 0.1612 0.3755 0.088 Uiso 1 1 calc R
C36 C 0.1330(10) 0.2356(6) 0.3169(4) 0.049(3) Uani 1 1 d .
H36 H 0.0583 0.2453 0.3255 0.059 Uiso 1 1 calc R
C37 C 0.1196(8) 0.3181(6) 0.0123(3) 0.0284(19) Uani 1 1 d .
C38 C 0.1082(8) 0.4112(6) 0.0068(4) 0.037(2) Uani 1 1 d .
H38 H 0.0539 0.4424 0.0246 0.045 Uiso 1 1 calc R
C39 C 0.1760(9) 0.4578(6) -0.0246(4) 0.046(3) Uani 1 1 d .
H39 H 0.1671 0.5206 -0.0288 0.055 Uiso 1 1 calc R
C40 C 0.2565(9) 0.4133(7) -0.0498(4) 0.048(3) Uani 1 1 d .
H40 H 0.3029 0.4453 -0.0713 0.057 Uiso 1 1 calc R
C41 C 0.2691(8) 0.3226(7) -0.0434(4) 0.045(3) Uani 1 1 d .
H41 H 0.3262 0.2928 -0.0599 0.054 Uiso 1 1 calc R
C42 C 0.1992(8) 0.2732(6) -0.0131(3) 0.036(2) Uani 1 1 d .
H42 H 0.2065 0.2096 -0.0101 0.043 Uiso 1 1 calc R
C43 C -0.1137(8) 0.2831(5) 0.0371(3) 0.028(2) Uani 1 1 d .
C44 C -0.1854(9) 0.3022(6) 0.0757(4) 0.037(2) Uani 1 1 d .
H44 H -0.1571 0.3070 0.1113 0.045 Uiso 1 1 calc R
C45 C -0.2978(9) 0.3141(6) 0.0611(4) 0.044(3) Uani 1 1 d .
H45 H -0.3467 0.3270 0.0872 0.053 Uiso 1 1 calc R
C46 C -0.3406(9) 0.3080(6) 0.0104(5) 0.046(3) Uani 1 1 d .
H46 H -0.4182 0.3174 0.0016 0.055 Uiso 1 1 calc R
C47 C -0.2712(9) 0.2880(6) -0.0285(4) 0.042(2) Uani 1 1 d .
H47 H -0.3012 0.2827 -0.0640 0.050 Uiso 1 1 calc R
C48 C -0.1578(8) 0.2758(5) -0.0149(3) 0.032(2) Uani 1 1 d .
H48 H -0.1097 0.2624 -0.0413 0.038 Uiso 1 1 calc R
C49 C 0.2585(8) 0.1357(6) 0.1347(4) 0.034(2) Uani 1 1 d .
C50 C 0.3444(9) 0.2124(6) 0.1365(4) 0.051(3) Uani 1 1 d .
H50 H 0.3234 0.2736 0.1366 0.061 Uiso 1 1 calc R
C51 C 0.4602(9) 0.2000(8) 0.1381(5) 0.060(3) Uani 1 1 d .
H51 H 0.5176 0.2525 0.1391 0.072 Uiso 1 1 calc R
C52 C 0.4921(10) 0.1098(9) 0.1384(5) 0.069(4) Uani 1 1 d .
H52 H 0.5712 0.1016 0.1407 0.082 Uiso 1 1 calc R
C53 C 0.4085(9) 0.0330(7) 0.1352(5) 0.056(3) Uani 1 1 d .
H53 H 0.4299 -0.0282 0.1343 0.067 Uiso 1 1 calc R
C54 C 0.2934(9) 0.0453(6) 0.1334(4) 0.041(2) Uani 1 1 d .
H54 H 0.2365 -0.0080 0.1313 0.049 Uiso 1 1 calc R
C55 C 0.0422(7) 0.0718(5) 0.1701(3) 0.0267(19) Uani 1 1 d .
C56 C 0.0986(8) 0.0518(5) 0.2153(3) 0.0284(19) Uani 1 1 d .
H56 H 0.1772 0.0771 0.2254 0.034 Uiso 1 1 calc R
C57 C 0.0419(9) -0.0047(6) 0.2460(4) 0.039(2) Uani 1 1 d .
H57 H 0.0817 -0.0178 0.2770 0.047 Uiso 1 1 calc R
C58 C -0.0709(9) -0.0417(6) 0.2321(4) 0.041(2) Uani 1 1 d .
H58 H -0.1091 -0.0795 0.2539 0.049 Uiso 1 1 calc R
C59 C -0.1301(9) -0.0249(6) 0.1869(4) 0.037(2) Uani 1 1 d .
H59 H -0.2081 -0.0518 0.1768 0.045 Uiso 1 1 calc R
C60 C -0.0714(8) 0.0339(5) 0.1557(3) 0.0281(19) Uani 1 1 d .
H60 H -0.1111 0.0470 0.1247 0.034 Uiso 1 1 calc R
N1 N 0.6846(7) 0.6404(6) 0.3784(3) 0.044(2) Uani 1 1 d .
C61 C 0.8138(9) 0.6482(8) 0.3933(4) 0.050(3) Uani 1 1 d .
H61A H 0.8275 0.6047 0.4186 0.060 Uiso 1 1 calc R
H61B H 0.8489 0.6259 0.3619 0.060 Uiso 1 1 calc R
C62 C 0.8760(9) 0.7425(9) 0.4159(4) 0.058(3) Uani 1 1 d .
H62A H 0.8385 0.7678 0.4460 0.069 Uiso 1 1 calc R
H62B H 0.8698 0.7854 0.3896 0.069 Uiso 1 1 calc R
C63 C 1.0032(10) 0.7404(9) 0.4335(4) 0.058(3) Uani 1 1 d .
H63A H 1.0095 0.7006 0.4612 0.070 Uiso 1 1 calc R
H63B H 1.0399 0.7118 0.4039 0.070 Uiso 1 1 calc R
C64 C 1.0666(12) 0.8371(11) 0.4534(5) 0.087(5) Uani 1 1 d .
H64A H 1.1477 0.8327 0.4643 0.131 Uiso 1 1 calc R
H64B H 1.0316 0.8652 0.4832 0.131 Uiso 1 1 calc R
H64C H 1.0619 0.8764 0.4259 0.131 Uiso 1 1 calc R
C65 C 0.6557(10) 0.7025(9) 0.3396(4) 0.062(3) Uani 1 1 d .
H65A H 0.6804 0.7685 0.3559 0.074 Uiso 1 1 calc R
H65B H 0.5708 0.6943 0.3313 0.074 Uiso 1 1 calc R
C66 C 0.7085(11) 0.6872(9) 0.2885(4) 0.066(3) Uani 1 1 d .
H66A H 0.7935 0.7019 0.2956 0.079 Uiso 1 1 calc R
H66B H 0.6892 0.6205 0.2727 0.079 Uiso 1 1 calc R
C67 C 0.6634(12) 0.7496(11) 0.2508(5) 0.089(5) Uani 1 1 d .
H67A H 0.5781 0.7383 0.2460 0.107 Uiso 1 1 calc R
H67B H 0.6876 0.8163 0.2657 0.107 Uiso 1 1 calc R
C68 C 0.7079(15) 0.7307(11) 0.1983(5) 0.108(6) Uani 1 1 d .
H68A H 0.6762 0.7712 0.1751 0.163 Uiso 1 1 calc R
H68B H 0.6838 0.6648 0.1833 0.163 Uiso 1 1 calc R
H68C H 0.7922 0.7439 0.2028 0.163 Uiso 1 1 calc R
C69 C 0.6420(9) 0.5386(8) 0.3547(4) 0.051(3) Uani 1 1 d .
H69A H 0.5636 0.5360 0.3365 0.061 Uiso 1 1 calc R
H69B H 0.6925 0.5199 0.3281 0.061 Uiso 1 1 calc R
C70 C 0.6374(11) 0.4670(8) 0.3909(4) 0.060(3) Uani 1 1 d .
H70A H 0.5757 0.4762 0.4134 0.072 Uiso 1 1 calc R
H70B H 0.7117 0.4739 0.4133 0.072 Uiso 1 1 calc R
C71 C 0.6133(12) 0.3699(9) 0.3589(5) 0.070(4) Uani 1 1 d .
H71A H 0.5405 0.3652 0.3356 0.084 Uiso 1 1 calc R
H71B H 0.6761 0.3616 0.3369 0.084 Uiso 1 1 calc R
C72 C 0.6038(15) 0.2932(10) 0.3910(6) 0.097(5) Uani 1 1 d .
H72A H 0.5882 0.2324 0.3683 0.146 Uiso 1 1 calc R
H72B H 0.5406 0.2999 0.4123 0.146 Uiso 1 1 calc R
H72C H 0.6762 0.2963 0.4135 0.146 Uiso 1 1 calc R
C73 C 0.6263(10) 0.6666(8) 0.4270(4) 0.055(3) Uani 1 1 d .
H73A H 0.6443 0.6236 0.4520 0.066 Uiso 1 1 calc R
H73B H 0.6600 0.7309 0.4432 0.066 Uiso 1 1 calc R
C74 C 0.4969(10) 0.6628(9) 0.4178(4) 0.060(3) Uani 1 1 d .
H74A H 0.4629 0.6032 0.3956 0.072 Uiso 1 1 calc R
H74B H 0.4777 0.7153 0.3994 0.072 Uiso 1 1 calc R
C75 C 0.4457(12) 0.6699(12) 0.4697(5) 0.088(5) Uani 1 1 d .
H75A H 0.4511 0.6113 0.4848 0.106 Uiso 1 1 calc R
H75B H 0.4900 0.7227 0.4944 0.106 Uiso 1 1 calc R
C76 C 0.3190(11) 0.6856(10) 0.4612(5) 0.082(4) Uani 1 1 d .
H76A H 0.2863 0.6885 0.4944 0.123 Uiso 1 1 calc R
H76B H 0.2755 0.6337 0.4364 0.123 Uiso 1 1 calc R
H76C H 0.3142 0.7448 0.4475 0.123 Uiso 1 1 calc R
O2 O 0.6458(7) 0.9408(6) 0.0874(4) 0.077(3) Uani 1 1 d .
C77 C 0.6509(8) 0.9609(7) 0.0448(5) 0.042(2) Uani 1 1 d .
C78 C 0.7096(11) 1.0555(10) 0.0377(6) 0.097(6) Uani 1 1 d .
H78A H 0.7377 1.0924 0.0718 0.146 Uiso 1 1 calc R
H78B H 0.6546 1.0884 0.0191 0.146 Uiso 1 1 calc R
H78C H 0.7747 1.0475 0.0177 0.146 Uiso 1 1 calc R
C79 C 0.6034(13) 0.8981(10) -0.0028(6) 0.108(6) Uani 1 1 d .
H79A H 0.5670 0.8388 0.0059 0.162 Uiso 1 1 calc R
H79B H 0.6656 0.8859 -0.0240 0.162 Uiso 1 1 calc R
H79C H 0.5459 0.9274 -0.0223 0.162 Uiso 1 1 calc R
C80 C 0.925(3) 0.186(2) 0.4087(9) 0.121(15) Uani 0.50 1 d P
H80A H 1.0059 0.2160 0.4132 0.181 Uiso 0.50 1 calc PR
H80B H 0.8930 0.1972 0.4418 0.181 Uiso 0.50 1 calc PR
H80C H 0.8809 0.2138 0.3824 0.181 Uiso 0.50 1 calc PR
C81 C 0.920(3) 0.083(2) 0.3918(11) 0.091(7) Uani 0.50 1 d P
H81A H 0.9646 0.0563 0.4186 0.109 Uiso 0.50 1 calc PR
H81B H 0.9560 0.0732 0.3593 0.109 Uiso 0.50 1 calc PR
C82 C 0.794(3) 0.032(3) 0.3824(10) 0.105(12) Uani 0.50 1 d P
H82A H 0.7987 -0.0362 0.3819 0.126 Uiso 0.50 1 calc PR
H82B H 0.7555 0.0525 0.4130 0.126 Uiso 0.50 1 calc PR
C83 C 0.722(2) 0.0416(18) 0.3376(10) 0.071(8) Uani 0.50 1 d P
H83A H 0.7223 0.1098 0.3375 0.085 Uiso 0.50 1 calc PR
H83B H 0.7606 0.0184 0.3073 0.085 Uiso 0.50 1 calc PR
C84 C 0.609(3) 0.0006(19) 0.3282(11) 0.085(6) Uani 0.50 1 d P
H84A H 0.5673 0.0320 0.3550 0.102 Uiso 0.50 1 calc PR
H84B H 0.6074 -0.0655 0.3341 0.102 Uiso 0.50 1 calc PR
C85 C 0.5414(18) -0.0001(16) 0.2767(11) 0.075(9) Uani 0.50 1 d P
H85A H 0.4618 -0.0288 0.2774 0.112 Uiso 0.50 1 calc PR
H85B H 0.5761 -0.0365 0.2496 0.112 Uiso 0.50 1 calc PR
H85C H 0.5417 0.0644 0.2695 0.112 Uiso 0.50 1 calc PR
C86 C 0.7370(16) 0.9205(12) 0.5248(6) 0.040(5) Uani 0.50 1 d PD
H86A H 0.7652 0.8687 0.5039 0.060 Uiso 0.50 1 calc PR
H86B H 0.7244 0.9034 0.5589 0.060 Uiso 0.50 1 calc PR
H86C H 0.7941 0.9769 0.5290 0.060 Uiso 0.50 1 calc PR
C87 C 0.6272(19) 0.939(2) 0.4983(10) 0.091(7) Uani 0.50 1 d PD
H87A H 0.6498 0.9673 0.4677 0.109 Uiso 0.50 1 calc PR
H87B H 0.5852 0.8763 0.4843 0.109 Uiso 0.50 1 calc PR
C88 C 0.538(2) 0.9932(18) 0.5166(10) 0.085(6) Uani 0.50 1 d PD
H88A H 0.4998 0.9601 0.5423 0.102 Uiso 0.50 1 calc PR
H88B H 0.5759 1.0550 0.5349 0.102 Uiso 0.50 1 calc PR
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
C1 Pt1 C7 89.6(3) . .
C1 Pt1 P1 94.0(2) . .
C7 Pt1 P1 175.4(2) . .
C1 Pt1 P2 175.1(3) . .
C7 Pt1 P2 91.5(2) . .
P1 Pt1 P2 85.23(7) . .
O1 Pt2 P4 169.12(15) . .
O1 Pt2 P3 93.78(16) . .
P4 Pt2 P3 75.98(7) . .
O1 Pt2 P2 85.90(15) . .
P4 Pt2 P2 104.88(7) . .
P3 Pt2 P2 167.86(8) . .
P4 Pt3 P3 77.49(7) . .
P4 Pt3 Cl1 176.62(7) . .
P3 Pt3 Cl1 99.73(7) . .
P4 Pt3 Cl1 98.56(7) . 2
P3 Pt3 Cl1 174.48(7) . 2
Cl1 Pt3 Cl1 84.34(7) . 2
Pt3 Cl1 Pt3 95.66(7) . 2
O1 P1 C13 104.8(4) . .
O1 P1 C19 107.5(4) . .
C13 P1 C19 103.4(4) . .
O1 P1 Pt1 115.2(2) . .
C13 P1 Pt1 116.0(3) . .
C19 P1 Pt1 109.1(3) . .
C25 P2 C31 108.0(4) . .
C25 P2 Pt1 106.6(3) . .
C31 P2 Pt1 109.8(3) . .
C25 P2 Pt2 98.0(3) . .
C31 P2 Pt2 118.4(3) . .
Pt1 P2 Pt2 114.47(8) . .
C37 P3 C43 104.5(4) . .
C37 P3 Pt3 113.1(3) . .
C43 P3 Pt3 109.7(2) . .
C37 P3 Pt2 117.3(3) . .
C43 P3 Pt2 110.7(3) . .
Pt3 P3 Pt2 101.55(8) . .
C49 P4 C55 104.9(4) . .
C49 P4 Pt3 106.6(3) . .
C55 P4 Pt3 110.1(3) . .
C49 P4 Pt2 111.5(3) . .
C55 P4 Pt2 119.0(3) . .
Pt3 P4 Pt2 104.23(8) . .
P1 O1 Pt2 114.7(3) . .
C2 C1 C6 112.5(8) . .
C2 C1 Pt1 125.8(7) . .
C6 C1 Pt1 121.7(7) . .
C3 C2 F2 116.8(9) . .
C3 C2 C1 124.8(10) . .
F2 C2 C1 118.4(8) . .
C4 C3 F3 120.5(9) . .
C4 C3 C2 119.4(10) . .
F3 C3 C2 120.0(10) . .
C3 C4 F4 119.9(11) . .
C3 C4 C5 119.6(9) . .
F4 C4 C5 120.5(10) . .
F5 C5 C6 121.1(10) . .
F5 C5 C4 119.4(8) . .
C6 C5 C4 119.4(9) . .
F6 C6 C5 117.0(8) . .
F6 C6 C1 118.8(8) . .
C5 C6 C1 124.2(10) . .
C12 C7 C8 114.1(8) . .
C12 C7 Pt1 124.3(7) . .
C8 C7 Pt1 121.4(7) . .
F8 C8 C9 116.3(9) . .
F8 C8 C7 119.4(8) . .
C9 C8 C7 124.3(10) . .
F9 C9 C10 119.7(9) . .
F9 C9 C8 121.3(11) . .
C10 C9 C8 119.1(10) . .
F10 C10 C11 120.4(11) . .
F10 C10 C9 119.5(11) . .
C11 C10 C9 120.1(9) . .
F11 C11 C10 120.4(9) . .
F11 C11 C12 120.7(10) . .
C10 C11 C12 118.9(10) . .
F12 C12 C7 121.0(8) . .
F12 C12 C11 115.3(9) . .
C7 C12 C11 123.6(10) . .
C14 C13 C18 119.2(7) . .
C14 C13 P1 121.3(7) . .
C18 C13 P1 119.2(6) . .
C15 C14 C13 120.3(9) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 120.7(9) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 120.3(8) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C16 C17 C18 119.8(9) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C13 C18 C17 119.8(9) . .
C13 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C20 C19 C24 119.0(10) . .
C20 C19 P1 119.9(7) . .
C24 C19 P1 121.1(8) . .
C21 C20 C19 121.8(11) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C22 C21 C20 119.4(14) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 120.8(13) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C22 C23 C24 120.1(12) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C19 C24 C23 118.9(12) . .
C19 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C30 C25 C26 119.3(10) . .
C30 C25 P2 123.5(8) . .
C26 C25 P2 116.4(8) . .
C27 C26 C25 120.2(12) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C28 C27 C26 120.9(14) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C29 120.5(13) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C28 119.2(13) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C25 C30 C29 119.9(11) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C32 C31 C36 120.0(9) . .
C32 C31 P2 117.1(7) . .
C36 C31 P2 122.8(8) . .
C31 C32 C33 120.6(11) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C32 C33 C34 119.9(12) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C35 C34 C33 119.5(11) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C36 121.7(12) . .
C34 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
C31 C36 C35 118.4(12) . .
C31 C36 H36 120.8 . .
C35 C36 H36 120.8 . .
C42 C37 C38 119.9(7) . .
C42 C37 P3 121.0(6) . .
C38 C37 P3 119.0(6) . .
C39 C38 C37 120.0(8) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C40 C39 C38 120.2(8) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C41 C40 C39 119.7(8) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 121.1(9) . .
C40 C41 H41 119.4 . .
C42 C41 H41 119.4 . .
C37 C42 C41 119.0(8) . .
C37 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
C48 C43 C44 119.3(9) . .
C48 C43 P3 121.0(6) . .
C44 C43 P3 119.6(7) . .
C45 C44 C43 118.9(9) . .
C45 C44 H44 120.5 . .
C43 C44 H44 120.5 . .
C46 C45 C44 121.9(9) . .
C46 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
C45 C46 C47 120.1(10) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C48 C47 C46 119.2(10) . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C47 C48 C43 120.5(8) . .
C47 C48 H48 119.7 . .
C43 C48 H48 119.7 . .
C50 C49 C54 117.7(8) . .
C50 C49 P4 120.7(7) . .
C54 C49 P4 121.4(7) . .
C51 C50 C49 120.9(9) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C50 C51 C52 119.9(10) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.1(10) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 119.9(9) . .
C52 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
C53 C54 C49 121.4(9) . .
C53 C54 H54 119.3 . .
C49 C54 H54 119.3 . .
C60 C55 C56 118.9(7) . .
C60 C55 P4 117.3(6) . .
C56 C55 P4 123.6(7) . .
C55 C56 C57 120.7(9) . .
C55 C56 H56 119.6 . .
C57 C56 H56 119.6 . .
C58 C57 C56 120.4(9) . .
C58 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
C57 C58 C59 120.8(8) . .
C57 C58 H58 119.6 . .
C59 C58 H58 119.6 . .
C58 C59 C60 118.4(9) . .
C58 C59 H59 120.8 . .
C60 C59 H59 120.8 . .
C55 C60 C59 120.7(8) . .
C55 C60 H60 119.7 . .
C59 C60 H60 119.7 . .
C65 N1 C61 111.8(8) . .
C65 N1 C69 108.8(8) . .
C61 N1 C69 107.3(8) . .
C65 N1 C73 109.3(8) . .
C61 N1 C73 109.4(8) . .
C69 N1 C73 110.1(8) . .
C62 C61 N1 117.3(9) . .
C62 C61 H61A 108.0 . .
N1 C61 H61A 108.0 . .
C62 C61 H61B 108.0 . .
N1 C61 H61B 108.0 . .
H61A C61 H61B 107.2 . .
C61 C62 C63 112.7(10) . .
C61 C62 H62A 109.1 . .
C63 C62 H62A 109.1 . .
C61 C62 H62B 109.1 . .
C63 C62 H62B 109.1 . .
H62A C62 H62B 107.8 . .
C64 C63 C62 112.1(11) . .
C64 C63 H63A 109.2 . .
C62 C63 H63A 109.2 . .
C64 C63 H63B 109.2 . .
C62 C63 H63B 109.2 . .
H63A C63 H63B 107.9 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N1 C65 C66 116.6(9) . .
N1 C65 H65A 108.1 . .
C66 C65 H65A 108.1 . .
N1 C65 H65B 108.1 . .
C66 C65 H65B 108.1 . .
H65A C65 H65B 107.3 . .
C67 C66 C65 110.9(10) . .
C67 C66 H66A 109.5 . .
C65 C66 H66A 109.5 . .
C67 C66 H66B 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 108.1 . .
C68 C67 C66 111.9(13) . .
C68 C67 H67A 109.2 . .
C66 C67 H67A 109.2 . .
C68 C67 H67B 109.2 . .
C66 C67 H67B 109.2 . .
H67A C67 H67B 107.9 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 N1 117.2(8) . .
C70 C69 H69A 108.0 . .
N1 C69 H69A 108.0 . .
C70 C69 H69B 108.0 . .
N1 C69 H69B 108.0 . .
H69A C69 H69B 107.2 . .
C69 C70 C71 108.6(9) . .
C69 C70 H70A 110.0 . .
C71 C70 H70A 110.0 . .
C69 C70 H70B 110.0 . .
C71 C70 H70B 110.0 . .
H70A C70 H70B 108.4 . .
C72 C71 C70 113.2(11) . .
C72 C71 H71A 108.9 . .
C70 C71 H71A 108.9 . .
C72 C71 H71B 108.9 . .
C70 C71 H71B 108.9 . .
H71A C71 H71B 107.7 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 N1 115.1(9) . .
C74 C73 H73A 108.5 . .
N1 C73 H73A 108.5 . .
C74 C73 H73B 108.5 . .
N1 C73 H73B 108.5 . .
H73A C73 H73B 107.5 . .
C73 C74 C75 110.2(10) . .
C73 C74 H74A 109.6 . .
C75 C74 H74A 109.6 . .
C73 C74 H74B 109.6 . .
C75 C74 H74B 109.6 . .
H74A C74 H74B 108.1 . .
C76 C75 C74 109.9(11) . .
C76 C75 H75A 109.7 . .
C74 C75 H75A 109.7 . .
C76 C75 H75B 109.7 . .
C74 C75 H75B 109.7 . .
H75A C75 H75B 108.2 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O2 C77 C79 124.0(11) . .
O2 C77 C78 120.2(11) . .
C79 C77 C78 115.8(12) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C81 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C81 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C80 C81 C82 113(3) . .
C80 C81 H81A 109.1 . .
C82 C81 H81A 109.1 . .
C80 C81 H81B 109.1 . .
C82 C81 H81B 109.1 . .
H81A C81 H81B 107.8 . .
C83 C82 C81 119(3) . .
C83 C82 H82A 107.5 . .
C81 C82 H82A 107.5 . .
C83 C82 H82B 107.5 . .
C81 C82 H82B 107.5 . .
H82A C82 H82B 107.0 . .
C84 C83 C82 122(2) . .
C84 C83 H83A 106.8 . .
C82 C83 H83A 106.8 . .
C84 C83 H83B 106.8 . .
C82 C83 H83B 106.8 . .
H83A C83 H83B 106.7 . .
C83 C84 C85 120(2) . .
C83 C84 H84A 107.2 . .
C85 C84 H84A 107.2 . .
C83 C84 H84B 107.2 . .
C85 C84 H84B 107.2 . .
H84A C84 H84B 106.9 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C87 C86 H86A 109.5 . .
C87 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C87 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C88 C87 C86 132(2) . .
C88 C87 H87A 104.3 . .
C86 C87 H87A 104.3 . .
C88 C87 H87B 104.3 . .
C86 C87 H87B 104.3 . .
H87A C87 H87B 105.6 . .
C88 C88 C87 117(3) 2_676 .
C88 C88 H88A 108.1 2_676 .
C87 C88 H88A 108.1 . .
C88 C88 H88B 108.1 2_676 .
C87 C88 H88B 108.1 . .
H88A C88 H88B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.051(8) .
Pt1 C7 2.083(8) .
Pt1 P1 2.257(2) .
Pt1 P2 2.304(2) .
Pt2 O1 2.098(5) .
Pt2 P4 2.2352(19) .
Pt2 P3 2.310(2) .
Pt2 P2 2.342(2) .
Pt3 P4 2.231(2) .
Pt3 P3 2.2400(19) .
Pt3 Cl1 2.415(2) .
Pt3 Cl1 2.4195(18) 2
Cl1 Pt3 2.4195(18) 2
P1 O1 1.555(6) .
P1 C13 1.819(8) .
P1 C19 1.826(10) .
P2 C25 1.824(10) .
P2 C31 1.833(8) .
P3 C37 1.819(8) .
P3 C43 1.828(9) .
P4 C49 1.814(9) .
P4 C55 1.823(7) .
F2 C2 1.377(11) .
F3 C3 1.362(12) .
F4 C4 1.364(10) .
F5 C5 1.348(11) .
F6 C6 1.344(11) .
F8 C8 1.360(11) .
F9 C9 1.354(12) .
F10 C10 1.362(11) .
F11 C11 1.350(12) .
F12 C12 1.354(11) .
C1 C2 1.384(14) .
C1 C6 1.408(12) .
C2 C3 1.366(13) .
C3 C4 1.359(15) .
C4 C5 1.369(15) .
C5 C6 1.361(12) .
C7 C12 1.378(13) .
C7 C8 1.386(13) .
C8 C9 1.371(13) .
C9 C10 1.369(16) .
C10 C11 1.365(16) .
C11 C12 1.395(13) .
C13 C14 1.385(12) .
C13 C18 1.386(12) .
C14 C15 1.382(11) .
C14 H14 0.9500 .
C15 C16 1.355(14) .
C15 H15 0.9500 .
C16 C17 1.381(13) .
C16 H16 0.9500 .
C17 C18 1.397(11) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.386(14) .
C19 C24 1.392(13) .
C20 C21 1.375(15) .
C20 H20 0.9500 .
C21 C22 1.362(19) .
C21 H21 0.9500 .
C22 C23 1.381(19) .
C22 H22 0.9500 .
C23 C24 1.406(16) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.391(13) .
C25 C26 1.396(13) .
C26 C27 1.377(16) .
C26 H26 0.9500 .
C27 C28 1.35(2) .
C27 H27 0.9500 .
C28 C29 1.40(2) .
C28 H28 0.9500 .
C29 C30 1.397(16) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.376(13) .
C31 C36 1.393(13) .
C32 C33 1.386(14) .
C32 H32 0.9500 .
C33 C34 1.39(2) .
C33 H33 0.9500 .
C34 C35 1.354(19) .
C34 H34 0.9500 .
C35 C36 1.406(15) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.379(11) .
C37 C38 1.399(11) .
C38 C39 1.385(11) .
C38 H38 0.9500 .
C39 C40 1.381(13) .
C39 H39 0.9500 .
C40 C41 1.372(13) .
C40 H40 0.9500 .
C41 C42 1.399(12) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.395(12) .
C43 C44 1.398(11) .
C44 C45 1.378(14) .
C44 H44 0.9500 .
C45 C46 1.358(15) .
C45 H45 0.9500 .
C46 C47 1.390(13) .
C46 H46 0.9500 .
C47 C48 1.386(13) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.400(12) .
C49 C54 1.420(11) .
C50 C51 1.394(14) .
C50 H50 0.9500 .
C51 C52 1.406(15) .
C51 H51 0.9500 .
C52 C53 1.381(15) .
C52 H52 0.9500 .
C53 C54 1.385(14) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C60 1.377(12) .
C55 C56 1.382(12) .
C56 C57 1.385(11) .
C56 H56 0.9500 .
C57 C58 1.363(14) .
C57 H57 0.9500 .
C58 C59 1.380(13) .
C58 H58 0.9500 .
C59 C60 1.422(11) .
C59 H59 0.9500 .
C60 H60 0.9500 .
N1 C65 1.489(12) .
N1 C61 1.518(13) .
N1 C69 1.526(13) .
N1 C73 1.529(12) .
C61 C62 1.486(15) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.528(15) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.506(17) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.529(15) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.528(16) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.519(18) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.498(14) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.518(16) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.482(16) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.511(15) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.537(15) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.535(18) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
O2 C77 1.196(12) .
C77 C79 1.457(16) .
C77 C78 1.503(14) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C81 1.49(4) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.55(4) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.41(3) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.37(3) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.49(3) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 C87 1.478(10) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C88 1.465(10) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 C88 1.23(4) 2_676
C88 H88A 0.9900 .
C88 H88B 0.9900 .
