#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178385 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020730.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_4020730
loop_
_publ_author_name
'Neeladri Das'
'Peter J. Stang'
'Atta M. Arif'
'Charles F. Campana'
_publ_section_title
;
 Synthesis and Structural Characterization of
 Carborane-Containing Neutral, Self-Assembled
 Pt-Metallacycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10440
_journal_page_last               10446
_journal_paper_doi               10.1021/jo0517085
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C84 H156 b20 O8 P8 Pt4,2(C3 H6 O)'
_chemical_formula_sum            'C90 H168 B20 O10 P8 Pt4'
_chemical_formula_weight         2654.56
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0506(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1146(3)
_cell_length_b                   25.0555(4)
_cell_length_c                   22.5939(3)
_cell_measurement_temperature    150(1)
_cell_volume                     11245.1(3)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.568
_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               4020730
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 0.753739(12) 0.589176(11) 0.168106(11) 0.02905(7) Uani 1 1 d . A .
Pt2 Pt 0.720088(11) 0.384445(10) 0.106183(10) 0.02246(6) Uani 1 1 d . A .
Pt3 Pt 0.287354(11) 0.375157(10) 0.393153(10) 0.02263(6) Uani 1 1 d . . .
Pt4 Pt 0.240848(11) 0.578663(10) 0.338322(11) 0.02575(7) Uani 1 1 d . A .
P1 P 0.73448(9) 0.64369(8) 0.08436(9) 0.0374(4) Uani 1 1 d . . .
P2 P 0.77614(8) 0.54177(8) 0.25615(8) 0.0343(4) Uani 1 1 d . . .
P3 P 0.64532(8) 0.41993(7) 0.02983(7) 0.0274(4) Uani 1 1 d . . .
P4 P 0.79363(8) 0.33656(7) 0.17546(7) 0.0272(4) Uani 1 1 d . . .
P5 P 0.36040(8) 0.41244(7) 0.46957(7) 0.0279(4) Uani 1 1 d . . .
P6 P 0.21695(8) 0.32568(7) 0.32346(7) 0.0264(4) Uani 1 1 d . . .
P7 P 0.26495(9) 0.63316(8) 0.42115(8) 0.0341(4) Uani 1 1 d . . .
P8 P 0.21626(8) 0.53315(7) 0.24914(8) 0.0298(4) Uani 1 1 d . . .
O1 O 0.3163(2) 0.6685(2) 0.2732(2) 0.0467(14) Uani 1 1 d . . .
O2 O 0.3405(2) 0.59014(17) 0.31790(19) 0.0281(10) Uani 1 1 d . . .
O3 O 0.6528(2) 0.59746(18) 0.18686(19) 0.0312(10) Uani 1 1 d . . .
O4 O 0.6693(2) 0.6786(2) 0.2267(2) 0.0464(13) Uani 1 1 d . . .
O5 O 0.6476(2) 0.37171(18) 0.16461(18) 0.0284(10) Uani 1 1 d . . .
O6 O 0.5940(3) 0.3026(2) 0.1153(2) 0.0564(16) Uani 1 1 d . . .
O7 O 0.36033(19) 0.36734(18) 0.33369(17) 0.0272(10) Uani 1 1 d . . .
O8 O 0.4159(2) 0.2985(2) 0.3812(2) 0.0532(15) Uani 1 1 d . . .
B1 B 0.4921(3) 0.6304(4) 0.3255(3) 0.0346(19) Uani 1 1 d . A .
H1B H 0.4895 0.6289 0.3746 0.041 Uiso 1 1 calc R . .
B2 B 0.4725(3) 0.5741(3) 0.2795(3) 0.0307(17) Uani 1 1 d . A .
H2B H 0.4571 0.5354 0.2983 0.037 Uiso 1 1 calc R . .
B3 B 0.4360(4) 0.5974(3) 0.2069(3) 0.0325(18) Uani 1 1 d . A .
H3B H 0.3961 0.5741 0.1776 0.039 Uiso 1 1 calc R . .
B4 B 0.4343(4) 0.6675(3) 0.2088(4) 0.0354(19) Uani 1 1 d . A .
H4B H 0.3934 0.6906 0.1806 0.042 Uiso 1 1 calc R . .
B5 B 0.4687(4) 0.6887(3) 0.2812(4) 0.0366(19) Uani 1 1 d . A .
H5B H 0.4506 0.7258 0.3011 0.044 Uiso 1 1 calc R . .
B6 B 0.5556(4) 0.5976(4) 0.2939(3) 0.036(2) Uani 1 1 d . A .
H6B H 0.5968 0.5746 0.3218 0.043 Uiso 1 1 calc R . .
B7 B 0.5206(4) 0.5764(3) 0.2206(3) 0.0303(17) Uani 1 1 d . A .
H7B H 0.5382 0.5393 0.2000 0.036 Uiso 1 1 calc R . .
B8 B 0.4976(4) 0.6343(4) 0.1779(3) 0.0348(19) Uani 1 1 d . A .
H8B H 0.5005 0.6355 0.1288 0.042 Uiso 1 1 calc R . .
B9 B 0.5174(4) 0.6907(3) 0.2239(4) 0.0338(18) Uani 1 1 d . A .
H9B H 0.5332 0.7294 0.2054 0.041 Uiso 1 1 calc R . .
B10 B 0.5537(4) 0.6683(3) 0.2958(3) 0.0358(19) Uani 1 1 d . A .
H10B H 0.5934 0.6919 0.3249 0.043 Uiso 1 1 calc R . .
B11 B 0.5867(4) 0.3387(3) 0.2762(3) 0.0324(18) Uani 1 1 d . . .
H11B H 0.6418 0.3412 0.2940 0.039 Uiso 1 1 calc R . .
B12 B 0.5425(4) 0.3936(3) 0.2403(3) 0.0306(17) Uani 1 1 d . . .
H12B H 0.5685 0.4323 0.2344 0.037 Uiso 1 1 calc R . .
B13 B 0.4784(4) 0.3691(3) 0.1845(3) 0.0316(18) Uani 1 1 d . . .
H13B H 0.4623 0.3914 0.1417 0.038 Uiso 1 1 calc R . .
B14 B 0.4818(4) 0.2979(3) 0.1867(4) 0.0351(19) Uani 1 1 d . . .
H14B H 0.4673 0.2732 0.1453 0.042 Uiso 1 1 calc R . .
B15 B 0.5489(4) 0.2789(4) 0.2421(3) 0.0361(19) Uani 1 1 d . . .
H15B H 0.5789 0.2420 0.2372 0.043 Uiso 1 1 calc R . .
B16 B 0.5304(4) 0.3016(3) 0.3122(4) 0.0339(19) Uani 1 1 d . . .
H16B H 0.5476 0.2793 0.3549 0.041 Uiso 1 1 calc R . .
B17 B 0.5260(3) 0.3716(3) 0.3110(3) 0.0286(17) Uani 1 1 d . . .
H17B H 0.5399 0.3954 0.3531 0.034 Uiso 1 1 calc R . .
B18 B 0.4589(4) 0.3917(3) 0.2539(3) 0.0314(18) Uani 1 1 d . . .
H18B H 0.4289 0.4288 0.2580 0.038 Uiso 1 1 calc R . .
B19 B 0.4215(4) 0.3326(3) 0.2210(3) 0.0335(19) Uani 1 1 d . . .
H19B H 0.3664 0.3310 0.2031 0.040 Uiso 1 1 calc R . .
B20 B 0.4649(4) 0.2767(4) 0.2571(4) 0.040(2) Uani 1 1 d . . .
H20B H 0.4387 0.2382 0.2636 0.048 Uiso 1 1 calc R . .
C1 C 0.3529(3) 0.6309(3) 0.2884(3) 0.0276(14) Uani 1 1 d . A .
C2 C 0.4236(3) 0.6308(3) 0.2701(3) 0.0251(14) Uani 1 1 d . . .
C3 C 0.5656(3) 0.6345(3) 0.2327(3) 0.0257(14) Uani 1 1 d . . .
C4 C 0.6367(3) 0.6384(3) 0.2144(3) 0.0304(15) Uani 1 1 d . A .
C5 C 0.8469(3) 0.5779(3) 0.1516(3) 0.0325(16) Uani 1 1 d . . .
C6 C 0.8973(3) 0.6142(3) 0.1700(3) 0.0373(17) Uani 1 1 d . A .
H6 H 0.8871 0.6439 0.1931 0.045 Uiso 1 1 calc R . .
C7 C 0.9635(3) 0.6097(3) 0.1565(3) 0.0435(19) Uani 1 1 d . . .
H7 H 0.9968 0.6351 0.1717 0.052 Uiso 1 1 calc R A .
C8 C 0.9791(3) 0.5686(3) 0.1216(3) 0.0396(18) Uani 1 1 d . A .
H8 H 1.0230 0.5664 0.1113 0.048 Uiso 1 1 calc R . .
C9 C 0.9310(3) 0.5293(3) 0.1007(3) 0.0348(16) Uani 1 1 d . . .
C10 C 0.9434(3) 0.4889(3) 0.0621(3) 0.0399(18) Uani 1 1 d . A .
H10 H 0.9853 0.4888 0.0478 0.048 Uiso 1 1 calc R . .
C11 C 0.8976(3) 0.4483(3) 0.0433(3) 0.0339(16) Uani 1 1 d . . .
C12 C 0.9102(4) 0.4079(3) 0.0024(3) 0.048(2) Uani 1 1 d . A .
H12 H 0.9501 0.4095 -0.0152 0.057 Uiso 1 1 calc R . .
C13 C 0.8667(4) 0.3676(3) -0.0118(3) 0.046(2) Uani 1 1 d . . .
H13 H 0.8748 0.3424 -0.0413 0.055 Uiso 1 1 calc R A .
C14 C 0.8090(3) 0.3619(3) 0.0164(3) 0.0364(17) Uani 1 1 d . A .
H14 H 0.7804 0.3319 0.0069 0.044 Uiso 1 1 calc R . .
C15 C 0.7934(3) 0.3990(3) 0.0573(3) 0.0275(14) Uani 1 1 d . . .
C16 C 0.8359(3) 0.4456(3) 0.0679(3) 0.0285(15) Uani 1 1 d . A .
C17 C 0.8211(3) 0.4886(3) 0.1031(3) 0.0286(15) Uani 1 1 d . . .
H17 H 0.7792 0.4886 0.1175 0.034 Uiso 1 1 calc R A .
C18 C 0.8651(3) 0.5320(3) 0.1185(3) 0.0294(15) Uani 1 1 d . A .
C19 C 0.6028(3) 0.3360(3) 0.1554(3) 0.0322(16) Uani 1 1 d . . .
C20 C 0.5536(3) 0.3358(3) 0.2017(3) 0.0280(14) Uani 1 1 d . . .
C21 C 0.4544(3) 0.3341(3) 0.2949(3) 0.0283(15) Uani 1 1 d . . .
C22 C 0.4063(3) 0.3317(3) 0.3420(3) 0.0299(15) Uani 1 1 d . . .
C23 C 0.2143(3) 0.3837(3) 0.4435(3) 0.0277(14) Uani 1 1 d . . .
C24 C 0.2019(3) 0.3444(3) 0.4824(3) 0.0325(16) Uani 1 1 d . . .
H24 H 0.2326 0.3154 0.4897 0.039 Uiso 1 1 calc R . .
C25 C 0.1448(4) 0.3452(3) 0.5125(3) 0.0405(18) Uani 1 1 d . . .
H25 H 0.1383 0.3173 0.5394 0.049 Uiso 1 1 calc R . .
C26 C 0.1002(4) 0.3855(3) 0.5028(3) 0.0424(19) Uani 1 1 d . . .
H26 H 0.0616 0.3850 0.5222 0.051 Uiso 1 1 calc R . .
C27 C 0.1095(3) 0.4288(3) 0.4641(3) 0.0376(17) Uani 1 1 d . . .
C28 C 0.0623(3) 0.4691(3) 0.4496(3) 0.0393(18) Uani 1 1 d . . .
H28 H 0.0211 0.4669 0.4652 0.047 Uiso 1 1 calc R . .
C29 C 0.0719(3) 0.5122(3) 0.4140(3) 0.0329(16) Uani 1 1 d . . .
C30 C 0.0219(3) 0.5521(3) 0.3982(3) 0.0413(18) Uani 1 1 d . . .
H30 H -0.0199 0.5496 0.4125 0.050 Uiso 1 1 calc R . .
C31 C 0.0336(3) 0.5935(3) 0.3632(3) 0.0391(18) Uani 1 1 d . . .
H31 H -0.0014 0.6184 0.3508 0.047 Uiso 1 1 calc R . .
C32 C 0.0977(3) 0.6005(3) 0.3442(3) 0.0359(16) Uani 1 1 d . A .
H32 H 0.1049 0.6310 0.3210 0.043 Uiso 1 1 calc R . .
C33 C 0.1489(3) 0.5642(3) 0.3589(3) 0.0318(15) Uani 1 1 d . . .
C34 C 0.1353(3) 0.5173(3) 0.3916(3) 0.0298(15) Uani 1 1 d . A .
C35 C 0.1805(3) 0.4742(2) 0.4022(3) 0.0252(14) Uani 1 1 d . . .
H35 H 0.2209 0.4758 0.3853 0.030 Uiso 1 1 calc R A .
C36 C 0.1696(3) 0.4293(3) 0.4362(3) 0.0254(14) Uani 1 1 d . A .
C37 C 0.6517(5) 0.6713(4) 0.0653(5) 0.044(3) Uani 0.724(5) 1 d P A 1
H37A H 0.6389 0.6887 0.1012 0.052 Uiso 0.724(5) 1 calc PR A 1
H37B H 0.6525 0.6992 0.0343 0.052 Uiso 0.724(5) 1 calc PR A 1
C38 C 0.5985(5) 0.6300(5) 0.0420(5) 0.056(3) Uani 0.724(5) 1 d P A 1
H38A H 0.5545 0.6474 0.0327 0.084 Uiso 0.724(5) 1 calc PR A 1
H38B H 0.5968 0.6025 0.0726 0.084 Uiso 0.724(5) 1 calc PR A 1
H38C H 0.6099 0.6134 0.0056 0.084 Uiso 0.724(5) 1 calc PR A 1
C39 C 0.7887(7) 0.7042(5) 0.0897(6) 0.069(4) Uani 0.724(5) 1 d P A 1
H39A H 0.8363 0.6931 0.0920 0.082 Uiso 0.724(5) 1 calc PR A 1
H39B H 0.7766 0.7257 0.0528 0.082 Uiso 0.724(5) 1 calc PR A 1
C40 C 0.7824(5) 0.7364(5) 0.1403(4) 0.086(3) Uani 1 1 d . . .
H40A H 0.8122 0.7674 0.1412 0.129 Uiso 0.724(5) 1 calc PR A 1
H40B H 0.7948 0.7154 0.1770 0.129 Uiso 0.724(5) 1 calc PR A 1
H40C H 0.7357 0.7485 0.1377 0.129 Uiso 0.724(5) 1 calc PR A 1
H40D H 0.7724 0.7737 0.1484 0.129 Uiso 0.276(5) 1 calc PR A 2
H40E H 0.8214 0.7347 0.1192 0.129 Uiso 0.276(5) 1 calc PR A 2
H40F H 0.7924 0.7168 0.1782 0.129 Uiso 0.276(5) 1 calc PR A 2
C41 C 0.7573(7) 0.6148(5) 0.0150(5) 0.064(4) Uani 0.724(5) 1 d P A 1
H41A H 0.8068 0.6101 0.0209 0.077 Uiso 0.724(5) 1 calc PR A 1
H41B H 0.7369 0.5788 0.0094 0.077 Uiso 0.724(5) 1 calc PR A 1
C42 C 0.7364(6) 0.6464(5) -0.0423(5) 0.065(4) Uani 0.724(5) 1 d P A 1
H42A H 0.7517 0.6279 -0.0759 0.098 Uiso 0.724(5) 1 calc PR A 1
H42B H 0.7568 0.6820 -0.0379 0.098 Uiso 0.724(5) 1 calc PR A 1
H42C H 0.6873 0.6498 -0.0500 0.098 Uiso 0.724(5) 1 calc PR A 1
C37' C 0.6435(14) 0.6317(12) 0.0424(11) 0.037(6) Uiso 0.276(5) 1 d P A 2
H37C H 0.6388 0.5934 0.0315 0.044 Uiso 0.276(5) 1 calc PR A 2
H37D H 0.6114 0.6394 0.0703 0.044 Uiso 0.276(5) 1 calc PR A 2
C38' C 0.6240(13) 0.6646(11) -0.0136(11) 0.043(7) Uiso 0.276(5) 1 d P A 2
H38D H 0.5775 0.6563 -0.0314 0.065 Uiso 0.276(5) 1 calc PR A 2
H38E H 0.6542 0.6563 -0.0424 0.065 Uiso 0.276(5) 1 calc PR A 2
H38F H 0.6276 0.7026 -0.0034 0.065 Uiso 0.276(5) 1 calc PR A 2
C39' C 0.7262(13) 0.7131(11) 0.1044(11) 0.042(7) Uiso 0.276(5) 1 d P A 2
H39C H 0.7159 0.7341 0.0669 0.050 Uiso 0.276(5) 1 calc PR A 2
H39D H 0.6870 0.7163 0.1257 0.050 Uiso 0.276(5) 1 calc PR A 2
C41' C 0.7879(11) 0.6437(10) 0.0288(10) 0.023(5) Uiso 0.276(5) 1 d P A 2
H41C H 0.7766 0.6755 0.0031 0.028 Uiso 0.276(5) 1 calc PR A 2
H41D H 0.8348 0.6483 0.0493 0.028 Uiso 0.276(5) 1 calc PR A 2
C42' C 0.7858(14) 0.5929(11) -0.0137(12) 0.043(7) Uiso 0.276(5) 1 d P A 2
H42D H 0.8183 0.5976 -0.0414 0.065 Uiso 0.276(5) 1 calc PR A 2
H42E H 0.7405 0.5889 -0.0366 0.065 Uiso 0.276(5) 1 calc PR A 2
H42F H 0.7975 0.5609 0.0107 0.065 Uiso 0.276(5) 1 calc PR A 2
C43 C 0.7769(4) 0.5877(3) 0.3194(3) 0.0432(19) Uani 1 1 d . A .
H43A H 0.7315 0.6033 0.3182 0.052 Uiso 1 1 calc R . .
H43B H 0.7884 0.5678 0.3574 0.052 Uiso 1 1 calc R . .
C44 C 0.8280(4) 0.6322(3) 0.3170(4) 0.060(2) Uani 1 1 d . . .
H44A H 0.8277 0.6562 0.3513 0.090 Uiso 1 1 calc R A .
H44B H 0.8161 0.6524 0.2797 0.090 Uiso 1 1 calc R . .
H44C H 0.8730 0.6168 0.3186 0.090 Uiso 1 1 calc R . .
C45 C 0.7100(3) 0.4934(3) 0.2617(3) 0.0362(17) Uani 1 1 d . A .
H45A H 0.6666 0.5103 0.2454 0.043 Uiso 1 1 calc R . .
H45B H 0.7165 0.4632 0.2350 0.043 Uiso 1 1 calc R . .
C46 C 0.7031(4) 0.4701(3) 0.3228(3) 0.050(2) Uani 1 1 d . . .
H46A H 0.6654 0.4449 0.3184 0.075 Uiso 1 1 calc R A .
H46B H 0.6946 0.4990 0.3499 0.075 Uiso 1 1 calc R . .
H46C H 0.7447 0.4515 0.3395 0.075 Uiso 1 1 calc R . .
C47 C 0.8572(3) 0.5073(3) 0.2706(3) 0.0423(18) Uani 1 1 d . A .
H47A H 0.8578 0.4805 0.2385 0.051 Uiso 1 1 calc R . .
H47B H 0.8926 0.5338 0.2664 0.051 Uiso 1 1 calc R . .
C48 C 0.8773(4) 0.4790(3) 0.3307(3) 0.053(2) Uani 1 1 d . . .
H48A H 0.9217 0.4625 0.3319 0.079 Uiso 1 1 calc R A .
H48B H 0.8441 0.4513 0.3353 0.079 Uiso 1 1 calc R . .
H48C H 0.8791 0.5049 0.3634 0.079 Uiso 1 1 calc R . .
C49 C 0.6708(3) 0.4825(3) -0.0007(3) 0.0366(17) Uani 1 1 d . . .
H49A H 0.6806 0.5085 0.0325 0.044 Uiso 1 1 calc R . .
H49B H 0.7133 0.4763 -0.0166 0.044 Uiso 1 1 calc R . .
C50 C 0.6203(4) 0.5078(3) -0.0503(3) 0.0432(19) Uani 1 1 d . . .
H50A H 0.6391 0.5410 -0.0635 0.065 Uiso 1 1 calc R . .
H50B H 0.5784 0.5156 -0.0349 0.065 Uiso 1 1 calc R . .
H50C H 0.6110 0.4831 -0.0842 0.065 Uiso 1 1 calc R . .
C51 C 0.5629(3) 0.4337(3) 0.0489(3) 0.0358(17) Uani 1 1 d . . .
H51A H 0.5323 0.4452 0.0125 0.043 Uiso 1 1 calc R . .
H51B H 0.5444 0.4007 0.0639 0.043 Uiso 1 1 calc R . .
C52 C 0.5655(3) 0.4769(3) 0.0963(3) 0.0424(18) Uani 1 1 d . . .
H52A H 0.5201 0.4833 0.1053 0.064 Uiso 1 1 calc R . .
H52B H 0.5831 0.5099 0.0814 0.064 Uiso 1 1 calc R . .
H52C H 0.5950 0.4654 0.1328 0.064 Uiso 1 1 calc R . .
C53 C 0.6316(4) 0.3766(3) -0.0364(3) 0.0415(18) Uani 1 1 d . . .
H53A H 0.5962 0.3927 -0.0665 0.050 Uiso 1 1 calc R . .
H53B H 0.6736 0.3753 -0.0540 0.050 Uiso 1 1 calc R . .
C54 C 0.6112(4) 0.3204(3) -0.0241(3) 0.049(2) Uani 1 1 d . . .
H54A H 0.6048 0.2999 -0.0615 0.073 Uiso 1 1 calc R . .
H54B H 0.5690 0.3211 -0.0075 0.073 Uiso 1 1 calc R . .
H54C H 0.6465 0.3037 0.0048 0.073 Uiso 1 1 calc R . .
C55 C 0.8830(3) 0.3327(3) 0.1684(3) 0.0380(18) Uani 1 1 d . . .
H55A H 0.9028 0.3013 0.1913 0.046 Uiso 1 1 calc R . .
H55B H 0.8866 0.3265 0.1257 0.046 Uiso 1 1 calc R . .
C56 C 0.9248(4) 0.3817(3) 0.1899(3) 0.051(2) Uani 1 1 d . . .
H56A H 0.9716 0.3759 0.1843 0.076 Uiso 1 1 calc R . .
H56B H 0.9231 0.3876 0.2325 0.076 Uiso 1 1 calc R . .
H56C H 0.9067 0.4130 0.1669 0.076 Uiso 1 1 calc R . .
C57 C 0.7926(3) 0.3548(3) 0.2532(3) 0.0396(18) Uani 1 1 d . . .
H57A H 0.8050 0.3930 0.2582 0.048 Uiso 1 1 calc R . .
H57B H 0.7458 0.3512 0.2614 0.048 Uiso 1 1 calc R . .
C58 C 0.8385(4) 0.3229(3) 0.3001(3) 0.048(2) Uani 1 1 d . . .
H58A H 0.8341 0.3360 0.3401 0.072 Uiso 1 1 calc R . .
H58B H 0.8853 0.3270 0.2936 0.072 Uiso 1 1 calc R . .
H58C H 0.8259 0.2851 0.2968 0.072 Uiso 1 1 calc R . .
C59 C 0.7677(3) 0.2668(3) 0.1711(3) 0.0341(16) Uani 1 1 d . . .
H59A H 0.7985 0.2460 0.2010 0.041 Uiso 1 1 calc R . .
H59B H 0.7219 0.2639 0.1817 0.041 Uiso 1 1 calc R . .
C60 C 0.7676(4) 0.2427(3) 0.1097(3) 0.050(2) Uani 1 1 d . . .
H60A H 0.7532 0.2053 0.1100 0.075 Uiso 1 1 calc R . .
H60B H 0.8131 0.2444 0.0994 0.075 Uiso 1 1 calc R . .
H60C H 0.7365 0.2626 0.0800 0.075 Uiso 1 1 calc R . .
C61 C 0.3315(3) 0.4734(3) 0.5024(3) 0.0354(16) Uani 1 1 d . . .
H61A H 0.3174 0.4994 0.4698 0.043 Uiso 1 1 calc R . .
H61B H 0.2914 0.4647 0.5209 0.043 Uiso 1 1 calc R . .
C62 C 0.3843(3) 0.4998(3) 0.5497(3) 0.0435(19) Uani 1 1 d . . .
H62A H 0.3651 0.5320 0.5651 0.065 Uiso 1 1 calc R . .
H62B H 0.4238 0.5096 0.5315 0.065 Uiso 1 1 calc R . .
H62C H 0.3979 0.4748 0.5827 0.065 Uiso 1 1 calc R . .
C63 C 0.4414(3) 0.4300(3) 0.4492(3) 0.0358(17) Uani 1 1 d . . .
H63A H 0.4722 0.4417 0.4855 0.043 Uiso 1 1 calc R . .
H63B H 0.4614 0.3981 0.4330 0.043 Uiso 1 1 calc R . .
C64 C 0.4347(3) 0.4744(3) 0.4028(3) 0.0410(18) Uani 1 1 d . . .
H64A H 0.4791 0.4829 0.3928 0.062 Uiso 1 1 calc R . .
H64B H 0.4157 0.5062 0.4190 0.062 Uiso 1 1 calc R . .
H64C H 0.4049 0.4626 0.3666 0.062 Uiso 1 1 calc R . .
C65 C 0.3781(4) 0.3690(3) 0.5349(3) 0.0414(18) Uani 1 1 d . . .
H65A H 0.4100 0.3874 0.5661 0.050 Uiso 1 1 calc R . .
H65B H 0.3358 0.3632 0.5513 0.050 Uiso 1 1 calc R . .
C66 C 0.4075(4) 0.3147(3) 0.5226(3) 0.052(2) Uani 1 1 d . . .
H66A H 0.4157 0.2940 0.5598 0.078 Uiso 1 1 calc R . .
H66B H 0.4500 0.3198 0.5073 0.078 Uiso 1 1 calc R . .
H66C H 0.3757 0.2955 0.4928 0.078 Uiso 1 1 calc R . .
C67 C 0.2169(3) 0.3472(3) 0.2461(3) 0.0328(16) Uani 1 1 d . . .
H67A H 0.1999 0.3843 0.2420 0.039 Uiso 1 1 calc R . .
H67B H 0.2640 0.3476 0.2383 0.039 Uiso 1 1 calc R . .
C68 C 0.1750(4) 0.3130(3) 0.1981(3) 0.051(2) Uani 1 1 d . . .
H68A H 0.1779 0.3277 0.1584 0.077 Uiso 1 1 calc R . .
H68B H 0.1279 0.3130 0.2045 0.077 Uiso 1 1 calc R . .
H68C H 0.1922 0.2763 0.2006 0.077 Uiso 1 1 calc R . .
C69 C 0.1283(3) 0.3176(3) 0.3305(3) 0.0349(16) Uani 1 1 d . . .
H69A H 0.1103 0.2865 0.3061 0.042 Uiso 1 1 calc R . .
H69B H 0.1253 0.3094 0.3728 0.042 Uiso 1 1 calc R . .
C70 C 0.0836(3) 0.3660(3) 0.3112(3) 0.0432(19) Uani 1 1 d . . .
H70A H 0.0372 0.3582 0.3166 0.065 Uiso 1 1 calc R . .
H70B H 0.0849 0.3739 0.2689 0.065 Uiso 1 1 calc R . .
H70C H 0.1001 0.3970 0.3357 0.065 Uiso 1 1 calc R . .
C71 C 0.2487(3) 0.2571(3) 0.3254(3) 0.0331(16) Uani 1 1 d . . .
H71A H 0.2187 0.2354 0.2958 0.040 Uiso 1 1 calc R . .
H71B H 0.2940 0.2571 0.3135 0.040 Uiso 1 1 calc R . .
C72 C 0.2529(4) 0.2314(3) 0.3874(3) 0.048(2) Uani 1 1 d . . .
H72A H 0.2703 0.1949 0.3861 0.072 Uiso 1 1 calc R . .
H72B H 0.2080 0.2304 0.3989 0.072 Uiso 1 1 calc R . .
H72C H 0.2832 0.2524 0.4167 0.072 Uiso 1 1 calc R . .
C73 C 0.2661(5) 0.7025(4) 0.3990(4) 0.040(3) Uani 0.724(5) 1 d P A 1
H73A H 0.2763 0.7246 0.4356 0.048 Uiso 0.724(5) 1 calc PR A 1
H73B H 0.3032 0.7076 0.3755 0.048 Uiso 0.724(5) 1 calc PR A 1
C74 C 0.2021(4) 0.7231(3) 0.3624(4) 0.059(2) Uani 1 1 d . . .
H74A H 0.2077 0.7607 0.3526 0.088 Uiso 0.724(5) 1 calc PR A 1
H74B H 0.1650 0.7195 0.3856 0.088 Uiso 0.724(5) 1 calc PR A 1
H74C H 0.1918 0.7023 0.3254 0.088 Uiso 0.724(5) 1 calc PR A 1
H74D H 0.1724 0.7541 0.3619 0.088 Uiso 0.276(5) 1 calc PR A 2
H74E H 0.1844 0.6990 0.3295 0.088 Uiso 0.276(5) 1 calc PR A 2
H74F H 0.2473 0.7349 0.3576 0.088 Uiso 0.276(5) 1 calc PR A 2
C75 C 0.2162(5) 0.6287(5) 0.4804(4) 0.087(4) Uani 1 1 d . A .
H75A H 0.2285 0.6597 0.5070 0.105 Uiso 0.724(5) 1 calc PR A 1
H75B H 0.1685 0.6337 0.4621 0.105 Uiso 0.724(5) 1 calc PR A 1
H75C H 0.1794 0.6553 0.4733 0.105 Uiso 0.276(5) 1 calc PR A 2
H75D H 0.1951 0.5929 0.4792 0.105 Uiso 0.276(5) 1 calc PR A 2
C76 C 0.2186(5) 0.5828(4) 0.5181(4) 0.042(3) Uani 0.724(5) 1 d P A 1
H76A H 0.1881 0.5879 0.5475 0.064 Uiso 0.724(5) 1 calc PR A 1
H76B H 0.2646 0.5778 0.5390 0.064 Uiso 0.724(5) 1 calc PR A 1
H76C H 0.2046 0.5513 0.4936 0.064 Uiso 0.724(5) 1 calc PR A 1
C77 C 0.3518(5) 0.6231(4) 0.4611(4) 0.036(2) Uani 0.724(5) 1 d P A 1
H77A H 0.3562 0.5853 0.4741 0.043 Uiso 0.724(5) 1 calc PR A 1
H77B H 0.3832 0.6287 0.4320 0.043 Uiso 0.724(5) 1 calc PR A 1
C78 C 0.3748(5) 0.6578(4) 0.5152(5) 0.053(3) Uani 0.724(5) 1 d P A 1
H78A H 0.4213 0.6487 0.5321 0.079 Uiso 0.724(5) 1 calc PR A 1
H78B H 0.3456 0.6518 0.5454 0.079 Uiso 0.724(5) 1 calc PR A 1
H78C H 0.3724 0.6954 0.5031 0.079 Uiso 0.724(5) 1 calc PR A 1
C73' C 0.2050(16) 0.6960(13) 0.4175(14) 0.061(9) Uiso 0.276(5) 1 d P A 2
H73C H 0.1592 0.6843 0.4225 0.073 Uiso 0.276(5) 1 calc PR A 2
H73D H 0.2217 0.7206 0.4508 0.073 Uiso 0.276(5) 1 calc PR A 2
C76' C 0.2610(16) 0.6389(14) 0.5506(13) 0.063(9) Uiso 0.276(5) 1 d P A 2
H76D H 0.2306 0.6368 0.5804 0.094 Uiso 0.276(5) 1 calc PR A 2
H76E H 0.2820 0.6743 0.5524 0.094 Uiso 0.276(5) 1 calc PR A 2
H76F H 0.2959 0.6115 0.5591 0.094 Uiso 0.276(5) 1 calc PR A 2
C77' C 0.3427(17) 0.6667(16) 0.4402(16) 0.074(10) Uiso 0.276(5) 1 d P A 2
H77C H 0.3553 0.6841 0.4042 0.089 Uiso 0.276(5) 1 calc PR A 2
H77D H 0.3389 0.6945 0.4706 0.089 Uiso 0.276(5) 1 calc PR A 2
C78' C 0.3956(16) 0.6261(13) 0.4649(14) 0.052(8) Uiso 0.276(5) 1 d P A 2
H78D H 0.4394 0.6438 0.4745 0.079 Uiso 0.276(5) 1 calc PR A 2
H78E H 0.3981 0.5982 0.4349 0.079 Uiso 0.276(5) 1 calc PR A 2
H78F H 0.3836 0.6100 0.5013 0.079 Uiso 0.276(5) 1 calc PR A 2
C79 C 0.2104(3) 0.5803(3) 0.1870(3) 0.0376(17) Uani 1 1 d . A .
H79A H 0.2552 0.5963 0.1860 0.045 Uiso 1 1 calc R . .
H79B H 0.1967 0.5610 0.1488 0.045 Uiso 1 1 calc R . .
C80 C 0.1599(4) 0.6243(3) 0.1928(3) 0.0455(19) Uani 1 1 d . . .
H80A H 0.1579 0.6488 0.1588 0.068 Uiso 1 1 calc R A .
H80B H 0.1740 0.6440 0.2302 0.068 Uiso 1 1 calc R . .
H80C H 0.1154 0.6086 0.1932 0.068 Uiso 1 1 calc R . .
C81 C 0.1367(3) 0.4969(3) 0.2373(3) 0.0400(17) Uani 1 1 d . A .
H81A H 0.1395 0.4685 0.2680 0.048 Uiso 1 1 calc R . .
H81B H 0.1010 0.5220 0.2453 0.048 Uiso 1 1 calc R . .
C82 C 0.1132(4) 0.4711(3) 0.1765(3) 0.049(2) Uani 1 1 d . . .
H82A H 0.0700 0.4530 0.1770 0.074 Uiso 1 1 calc R A .
H82B H 0.1467 0.4450 0.1680 0.074 Uiso 1 1 calc R . .
H82C H 0.1076 0.4986 0.1453 0.074 Uiso 1 1 calc R . .
C83 C 0.2840(3) 0.4867(3) 0.2399(3) 0.0330(16) Uani 1 1 d . A .
H83A H 0.3273 0.5046 0.2547 0.040 Uiso 1 1 calc R . .
H83B H 0.2804 0.4557 0.2664 0.040 Uiso 1 1 calc R . .
C84 C 0.2875(4) 0.4655(3) 0.1770(3) 0.0454(19) Uani 1 1 d . . .
H84A H 0.3259 0.4412 0.1786 0.068 Uiso 1 1 calc R A .
H84B H 0.2929 0.4954 0.1503 0.068 Uiso 1 1 calc R . .
H84C H 0.2459 0.4462 0.1619 0.068 Uiso 1 1 calc R . .
O9 O 0.1227(6) 0.2953(6) 1.0393(6) 0.102(5) Uiso 0.50 1 d PD B 1
C85 C 0.0200(10) 0.2947(10) 0.9639(5) 0.038(7) Uiso 0.50 1 d PD B 1
H85A H 0.0523 0.2936 0.9356 0.057 Uiso 0.50 1 calc PR B 1
H85B H -0.0121 0.3238 0.9528 0.057 Uiso 0.50 1 calc PR B 1
H85C H -0.0043 0.2607 0.9625 0.057 Uiso 0.50 1 calc PR B 1
C86 C 0.0583(6) 0.3042(4) 1.0285(5) 0.103(4) Uiso 1 1 d D . .
C87 C 0.0198(7) 0.3071(6) 1.0781(6) 0.045(4) Uiso 0.50 1 d PD B 1
H87A H 0.0505 0.3129 1.1157 0.068 Uiso 0.50 1 calc PR B 1
H87B H -0.0049 0.2737 1.0805 0.068 Uiso 0.50 1 calc PR B 1
H87C H -0.0122 0.3368 1.0713 0.068 Uiso 0.50 1 calc PR B 1
O10 O 0.1068(7) 0.6717(7) 0.5434(7) 0.114(6) Uiso 0.50 1 d PD C 1
C88 C 0.0349(9) 0.7188(7) 0.4690(5) 0.038(6) Uiso 0.50 1 d PD C 1
H88A H 0.0660 0.7030 0.4447 0.057 Uiso 0.50 1 calc PR C 1
H88B H 0.0401 0.7576 0.4697 0.057 Uiso 0.50 1 calc PR C 1
H88C H -0.0115 0.7095 0.4518 0.057 Uiso 0.50 1 calc PR C 1
C89 C 0.0506(5) 0.6971(4) 0.5330(4) 0.081(3) Uiso 1 1 d D . .
C90 C 0.0123(7) 0.7133(6) 0.5797(5) 0.034(3) Uiso 0.50 1 d PD C 1
H90A H 0.0303 0.6952 0.6173 0.052 Uiso 0.50 1 calc PR C 1
H90B H -0.0351 0.7036 0.5678 0.052 Uiso 0.50 1 calc PR C 1
H90C H 0.0161 0.7520 0.5854 0.052 Uiso 0.50 1 calc PR C 1
O9' O 0.0839(7) 0.3569(5) 1.0376(6) 0.097(5) Uiso 0.50 1 d PD B 2
C85' C 0.0299(12) 0.2880(10) 0.9652(6) 0.047(8) Uiso 0.50 1 d PD B 2
H85D H 0.0459 0.3128 0.9369 0.071 Uiso 0.50 1 calc PR B 2
H85E H -0.0194 0.2890 0.9599 0.071 Uiso 0.50 1 calc PR B 2
H85F H 0.0448 0.2517 0.9576 0.071 Uiso 0.50 1 calc PR B 2
C87' C 0.0470(8) 0.2724(6) 1.0831(6) 0.048(4) Uiso 0.50 1 d PD B 2
H87D H 0.0760 0.2865 1.1187 0.071 Uiso 0.50 1 calc PR B 2
H87E H 0.0579 0.2348 1.0775 0.071 Uiso 0.50 1 calc PR B 2
H87F H -0.0003 0.2755 1.0885 0.071 Uiso 0.50 1 calc PR B 2
O10' O 0.0713(6) 0.6448(4) 0.5435(5) 0.059(3) Uiso 0.50 1 d PD C 2
C88' C 0.0177(9) 0.7150(7) 0.4685(5) 0.033(5) Uiso 0.50 1 d PD C 2
H88D H 0.0305 0.6900 0.4389 0.049 Uiso 0.50 1 calc PR C 2
H88E H 0.0335 0.7509 0.4604 0.049 Uiso 0.50 1 calc PR C 2
H88F H -0.0314 0.7154 0.4657 0.049 Uiso 0.50 1 calc PR C 2
C90' C 0.0365(7) 0.7318(5) 0.5868(5) 0.033(3) Uiso 0.50 1 d PD C 2
H90D H 0.0603 0.7166 0.6242 0.050 Uiso 0.50 1 calc PR C 2
H90E H -0.0120 0.7323 0.5880 0.050 Uiso 0.50 1 calc PR C 2
H90F H 0.0523 0.7683 0.5820 0.050 Uiso 0.50 1 calc PR C 2
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 C5 1.988(6) . ?
Pt1 O3 2.149(4) . ?
Pt1 P2 2.2997(19) . ?
Pt1 P1 2.3163(19) . ?
Pt2 C15 2.010(6) . ?
Pt2 O5 2.139(4) . ?
Pt2 P3 2.2829(16) . ?
Pt2 P4 2.3129(16) . ?
Pt3 C23 2.006(6) . ?
Pt3 O7 2.149(4) . ?
Pt3 P5 2.2835(16) . ?
Pt3 P6 2.3066(16) . ?
Pt4 C33 2.009(6) . ?
Pt4 O2 2.147(4) . ?
Pt4 P8 2.3002(17) . ?
Pt4 P7 2.3058(18) . ?
P1 C41' 1.78(2) . ?
P1 C37 1.793(10) . ?
P1 C39' 1.81(3) . ?
P1 C41 1.848(13) . ?
P1 C39 1.860(13) . ?
P1 C37' 1.95(3) . ?
P2 C45 1.819(7) . ?
P2 C47 1.827(7) . ?
P2 C43 1.832(7) . ?
P3 C51 1.811(6) . ?
P3 C49 1.819(7) . ?
P3 C53 1.833(7) . ?
P4 C57 1.819(7) . ?
P4 C59 1.823(7) . ?
P4 C55 1.833(6) . ?
P5 C63 1.816(6) . ?
P5 C65 1.825(7) . ?
P5 C61 1.831(7) . ?
P6 C69 1.826(6) . ?
P6 C67 1.828(6) . ?
P6 C71 1.832(7) . ?
P7 C77' 1.77(4) . ?
P7 C75 1.784(9) . ?
P7 C73 1.810(10) . ?
P7 C77 1.853(10) . ?
P7 C73' 1.98(3) . ?
P8 C81 1.823(7) . ?
P8 C79 1.824(7) . ?
P8 C83 1.828(6) . ?
O1 C1 1.212(7) . ?
O2 C1 1.264(7) . ?
O3 C4 1.267(8) . ?
O4 C4 1.211(8) . ?
O5 C19 1.263(8) . ?
O6 C19 1.227(8) . ?
O7 C22 1.277(7) . ?
O8 C22 1.207(8) . ?
B1 C2 1.711(9) . ?
B1 B6 1.760(11) . ?
B1 B2 1.761(11) . ?
B1 B10 1.775(11) . ?
B1 B5 1.792(12) . ?
B1 H1B 1.1200 . ?
B2 C2 1.723(9) . ?
B2 B6 1.753(10) . ?
B2 B7 1.764(11) . ?
B2 B3 1.786(11) . ?
B2 H2B 1.1200 . ?
B3 C2 1.708(9) . ?
B3 B8 1.754(11) . ?
B3 B4 1.759(12) . ?
B3 B7 1.761(10) . ?
B3 H3B 1.1200 . ?
B4 C2 1.705(10) . ?
B4 B9 1.751(11) . ?
B4 B5 1.754(12) . ?
B4 B8 1.755(11) . ?
B4 H4B 1.1200 . ?
B5 C2 1.707(10) . ?
B5 B9 1.742(11) . ?
B5 B10 1.766(11) . ?
B5 H5B 1.1200 . ?
B6 C3 1.701(9) . ?
B6 B10 1.772(12) . ?
B6 B7 1.776(11) . ?
B6 H6B 1.1200 . ?
B7 C3 1.714(9) . ?
B7 B8 1.764(11) . ?
B7 H7B 1.1200 . ?
B8 C3 1.694(9) . ?
B8 B9 1.763(11) . ?
B8 H8B 1.1200 . ?
B9 C3 1.704(10) . ?
B9 B10 1.765(11) . ?
B9 H9B 1.1200 . ?
B10 C3 1.706(10) . ?
B10 H10B 1.1200 . ?
B11 C20 1.712(9) . ?
B11 B17 1.758(10) . ?
B11 B16 1.760(10) . ?
B11 B12 1.764(11) . ?
B11 B15 1.796(12) . ?
B11 H11B 1.1200 . ?
B12 C20 1.723(10) . ?
B12 B18 1.758(10) . ?
B12 B13 1.765(10) . ?
B12 B17 1.770(10) . ?
B12 H12B 1.1200 . ?
B13 C20 1.718(9) . ?
B13 B19 1.766(10) . ?
B13 B18 1.769(10) . ?
B13 B14 1.786(12) . ?
B13 H13B 1.1200 . ?
B14 C20 1.718(10) . ?
B14 B15 1.756(11) . ?
B14 B20 1.761(11) . ?
B14 B19 1.767(11) . ?
B14 H14B 1.1200 . ?
B15 C20 1.703(10) . ?
B15 B20 1.775(11) . ?
B15 B16 1.777(11) . ?
B15 H15B 1.1200 . ?
B16 C21 1.722(9) . ?
B16 B17 1.757(11) . ?
B16 B20 1.777(11) . ?
B16 H16B 1.1200 . ?
B17 C21 1.710(9) . ?
B17 B18 1.787(10) . ?
B17 H17B 1.1200 . ?
B18 C21 1.724(10) . ?
B18 B19 1.770(11) . ?
B18 H18B 1.1200 . ?
B19 C21 1.698(9) . ?
B19 B20 1.781(12) . ?
B19 H19B 1.1200 . ?
B20 C21 1.703(11) . ?
B20 H20B 1.1200 . ?
C1 C2 1.543(8) . ?
C3 C4 1.555(8) . ?
C5 C6 1.375(9) . ?
C5 C18 1.451(9) . ?
C6 C7 1.415(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.363(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(10) . ?
C9 C18 1.446(8) . ?
C10 C11 1.393(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(10) . ?
C11 C16 1.438(8) . ?
C12 C13 1.342(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.445(9) . ?
C16 C17 1.400(9) . ?
C17 C18 1.410(9) . ?
C17 H17 0.9500 . ?
C19 C20 1.549(8) . ?
C21 C22 1.549(8) . ?
C23 C24 1.369(9) . ?
C23 C36 1.447(9) . ?
C24 C25 1.422(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.346(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.424(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(10) . ?
C27 C36 1.450(8) . ?
C28 C29 1.378(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.423(9) . ?
C29 C34 1.451(8) . ?
C30 C31 1.346(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.432(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.438(9) . ?
C34 C35 1.407(9) . ?
C35 C36 1.399(8) . ?
C35 H35 0.9500 . ?
C37 C38 1.522(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.421(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C39' 1.41(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C41 C42 1.521(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C37' C38' 1.51(3) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C41' C42' 1.59(3) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43 C44 1.524(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.525(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.530(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.526(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.517(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.505(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.524(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.519(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.512(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.535(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.521(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.525(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.528(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.533(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.531(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.506(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C73' 1.41(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C75 C76 1.426(14) . ?
C75 C76' 1.72(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.511(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
C77' C78' 1.51(5) . ?
C77' H77C 0.9900 . ?
C77' H77D 0.9900 . ?
C78' H78D 0.9800 . ?
C78' H78E 0.9800 . ?
C78' H78F 0.9800 . ?
C79 C80 1.519(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.526(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.529(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O9 C86 1.299(11) . ?
C85 C86 1.558(14) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 O9' 1.421(11) . ?
C86 C87 1.462(13) . ?
C86 C85' 1.509(14) . ?
C86 C87' 1.516(13) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O10 C89 1.287(11) . ?
C88 C89 1.530(13) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 O10' 1.382(10) . ?
C89 C90 1.458(13) . ?
C89 C90' 1.555(13) . ?
C89 C88' 1.570(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C85' H85D 0.9800 . ?
C85' H85E 0.9800 . ?
C85' H85F 0.9800 . ?
C87' H87D 0.9800 . ?
C87' H87E 0.9800 . ?
C87' H87F 0.9800 . ?
C88' H88D 0.9800 . ?
C88' H88E 0.9800 . ?
C88' H88F 0.9800 . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
