#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006894.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_7006894
loop_
_publ_author_name
'Bishop, Peter T.'
'Cowley, Andrew R.'
'Dilworth, Jonathan R.'
'Saunders, Andrew J.'
'Woollard-Shore, John G'
_publ_section_title
;
 Substituent dependence of the reactions of [RuCl2(PPh3)3] with bulky
 aromatic thiols.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1267
_journal_page_last               1270
_journal_paper_doi               10.1039/b515244e
_journal_year                    2006
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C66 H76 P2 Ru S2, 2(C3 H6 O) '
_chemical_formula_sum            'C72 H88 O2 P2 Ru S2'
_chemical_formula_weight         1212.64
_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
_cell_angle_alpha                106.9647(6)
_cell_angle_beta                 91.7024(6)
_cell_angle_gamma                98.7577(6)
_cell_formula_units_Z            2
_cell_length_a                   12.1170(2)
_cell_length_b                   13.7658(2)
_cell_length_c                   20.7248(3)
_cell_measurement_reflns_used    41524
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3257.86(9)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41524
_diffrn_reflns_theta_full        27.503
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         5.099
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' green-brown '
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10682
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.014153
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.699 0.228 0.412
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0547
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0405
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                10682
_reflns_number_total             14748
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b515244e.txt
_cod_data_source_block           arc839
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 -1 '
_cod_original_formula_sum        ' C72 H88 O2 P2 Ru S2 '
_cod_database_code               7006894
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.571349(15) 0.470708(14) 0.252436(9) 0.0172 1.0000 Uani . . . . .
S1 S 0.56051(5) 0.42619(5) 0.35047(3) 0.0261 1.0000 Uani . . . . .
C1 C 0.4817(2) 0.29950(19) 0.33518(12) 0.0261 1.0000 Uani . . . . .
C2 C 0.5422(3) 0.2174(2) 0.33170(12) 0.0336 1.0000 Uani . . . . .
C3 C 0.4819(3) 0.1205(2) 0.32468(15) 0.0447 1.0000 Uani . . . . .
C4 C 0.3669(4) 0.1001(2) 0.31995(15) 0.0515 1.0000 Uani D . . . .
C5 C 0.3086(3) 0.1817(3) 0.32455(16) 0.0447 1.0000 Uani . . . . .
C6 C 0.3639(2) 0.2823(2) 0.33327(13) 0.0322 1.0000 Uani . . . . .
C7 C 0.6696(3) 0.2356(3) 0.33962(15) 0.0406 1.0000 Uani . . . . .
C8 C 0.7229(4) 0.1407(4) 0.30682(18) 0.0660 1.0000 Uani . . . . .
C9 C 0.7104(3) 0.2785(3) 0.41448(16) 0.0459 1.0000 Uani . . . . .
C10 C 0.3169(5) -0.0127(4) 0.3106(2) 0.0387(14) 0.652(12) Uiso D . P 1 1
C11 C 0.2281(6) -0.0487(5) 0.2473(3) 0.0509(17) 0.652(12) Uiso D . P 1 1
C12 C 0.2591(5) -0.0226(4) 0.3724(3) 0.0500(17) 0.652(12) Uiso D . P 1 1
C80 C 0.2693(9) 0.0046(7) 0.3127(4) 0.045(3) 0.348(12) Uiso D . P 1 2
C81 C 0.2590(8) -0.0659(7) 0.2424(4) 0.029(2) 0.348(12) Uiso D . P 1 2
C82 C 0.3156(15) -0.0533(12) 0.3559(8) 0.093(6) 0.348(12) Uiso D . P 1 2
C13 C 0.2998(2) 0.3711(2) 0.34599(15) 0.0358 1.0000 Uani . . . . .
C14 C 0.1796(3) 0.3428(3) 0.31346(19) 0.0558 1.0000 Uani . . . . .
C15 C 0.3004(3) 0.4232(3) 0.42245(16) 0.0431 1.0000 Uani . . . . .
S2 S 0.60279(5) 0.39828(5) 0.14229(3) 0.0236 1.0000 Uani . . . . .
C16 C 0.6936(2) 0.30685(18) 0.14128(11) 0.0228 1.0000 Uani . . . . .
C17 C 0.6452(2) 0.20281(19) 0.13208(12) 0.0256 1.0000 Uani . . . . .
C18 C 0.7162(3) 0.1305(2) 0.12632(15) 0.0378 1.0000 Uani . . . . .
C19 C 0.8322(3) 0.1571(2) 0.12864(18) 0.0478 1.0000 Uani D . . . .
C20 C 0.8772(2) 0.2586(2) 0.13758(17) 0.0440 1.0000 Uani . . . . .
C21 C 0.8110(2) 0.3349(2) 0.14338(13) 0.0303 1.0000 Uani . . . . .
C22 C 0.5187(2) 0.16880(19) 0.12399(12) 0.0274 1.0000 Uani . . . . .
C23 C 0.4779(3) 0.0703(2) 0.14258(16) 0.0433 1.0000 Uani . . . . .
C24 C 0.4752(2) 0.1556(2) 0.05106(14) 0.0347 1.0000 Uani . . . . .
C25 C 0.9180(4) 0.0833(4) 0.1151(3) 0.0356(15) 0.609(12) Uiso D . P 2 1
C26 C 0.9690(7) 0.0866(6) 0.1899(4) 0.054(2) 0.609(12) Uiso D . P 2 1
C27 C 0.8594(5) -0.0290(5) 0.0804(3) 0.0536(19) 0.609(12) Uiso D . P 2 1
C95 C 0.8865(8) 0.0625(7) 0.1338(5) 0.055(3) 0.391(12) Uiso D . P 2 2
C96 C 0.9881(8) 0.0917(7) 0.1753(5) 0.039(2) 0.391(12) Uiso D . P 2 2
C97 C 0.9079(11) 0.0064(10) 0.0620(6) 0.078(4) 0.391(12) Uiso D . P 2 2
C28 C 0.8642(2) 0.4439(2) 0.14712(14) 0.0349 1.0000 Uani . . . . .
C29 C 0.9855(3) 0.4762(3) 0.17774(17) 0.0489 1.0000 Uani . . . . .
C30 C 0.8586(3) 0.4589(3) 0.07677(16) 0.0485 1.0000 Uani . . . . .
P1 P 0.43830(5) 0.54059(4) 0.21209(3) 0.0184 1.0000 Uani . . . . .
C31 C 0.33687(19) 0.44088(19) 0.15042(12) 0.0240 1.0000 Uani . . . . .
C32 C 0.3089(2) 0.3458(2) 0.16211(14) 0.0294 1.0000 Uani . . . . .
C33 C 0.2299(2) 0.2679(2) 0.11891(16) 0.0394 1.0000 Uani . . . . .
C34 C 0.1788(2) 0.2846(3) 0.06325(15) 0.0445 1.0000 Uani . . . . .
C35 C 0.2054(2) 0.3779(3) 0.05114(14) 0.0388 1.0000 Uani . . . . .
C36 C 0.2836(2) 0.4565(2) 0.09429(13) 0.0317 1.0000 Uani . . . . .
C37 C 0.34385(19) 0.60181(17) 0.27333(11) 0.0209 1.0000 Uani . . . . .
C38 C 0.3660(2) 0.6212(2) 0.34236(13) 0.0271 1.0000 Uani . . . . .
C39 C 0.2927(2) 0.6674(2) 0.38774(14) 0.0339 1.0000 Uani . . . . .
C40 C 0.1966(2) 0.6933(2) 0.36429(14) 0.0332 1.0000 Uani . . . . .
C41 C 0.1739(2) 0.6738(2) 0.29537(15) 0.0348 1.0000 Uani . . . . .
C42 C 0.2462(2) 0.6280(2) 0.25026(13) 0.0306 1.0000 Uani . . . . .
C43 C 0.4775(2) 0.63765(18) 0.16858(12) 0.0227 1.0000 Uani . . . . .
C44 C 0.5138(2) 0.6090(2) 0.10311(13) 0.0286 1.0000 Uani . . . . .
C45 C 0.5528(3) 0.6831(2) 0.07224(14) 0.0356 1.0000 Uani . . . . .
C46 C 0.5586(3) 0.7871(2) 0.10701(16) 0.0398 1.0000 Uani . . . . .
C47 C 0.5230(3) 0.8161(2) 0.17153(15) 0.0363 1.0000 Uani . . . . .
C48 C 0.4821(2) 0.74202(19) 0.20230(13) 0.0280 1.0000 Uani . . . . .
P2 P 0.69127(5) 0.61149(4) 0.31392(3) 0.0191 1.0000 Uani . . . . .
C49 C 0.8042(2) 0.5726(2) 0.35725(12) 0.0254 1.0000 Uani . . . . .
C50 C 0.8374(2) 0.4797(2) 0.32445(14) 0.0299 1.0000 Uani . . . . .
C51 C 0.9257(2) 0.4469(2) 0.35262(16) 0.0388 1.0000 Uani . . . . .
C52 C 0.9803(2) 0.5073(3) 0.41397(16) 0.0403 1.0000 Uani . . . . .
C53 C 0.9483(2) 0.6003(3) 0.44682(15) 0.0402 1.0000 Uani . . . . .
C54 C 0.8606(2) 0.6337(2) 0.41894(14) 0.0326 1.0000 Uani . . . . .
C55 C 0.77489(19) 0.69084(18) 0.26912(12) 0.0222 1.0000 Uani . . . . .
C56 C 0.7589(2) 0.67253(19) 0.19964(12) 0.0270 1.0000 Uani . . . . .
C57 C 0.8266(2) 0.7325(2) 0.16755(14) 0.0352 1.0000 Uani . . . . .
C58 C 0.9110(2) 0.8100(2) 0.20442(15) 0.0358 1.0000 Uani . . . . .
C59 C 0.9276(2) 0.8289(2) 0.27390(15) 0.0375 1.0000 Uani . . . . .
C60 C 0.8599(2) 0.7700(2) 0.30629(14) 0.0323 1.0000 Uani . . . . .
C61 C 0.6401(2) 0.70957(18) 0.38112(12) 0.0242 1.0000 Uani . . . . .
C62 C 0.6145(2) 0.6900(2) 0.44244(13) 0.0310 1.0000 Uani . . . . .
C63 C 0.5665(3) 0.7603(2) 0.49138(14) 0.0391 1.0000 Uani . . . . .
C64 C 0.5421(3) 0.8485(2) 0.47936(16) 0.0445 1.0000 Uani . . . . .
C65 C 0.5670(3) 0.8684(2) 0.41930(16) 0.0409 1.0000 Uani . . . . .
C66 C 0.6168(2) 0.7995(2) 0.37047(13) 0.0295 1.0000 Uani . . . . .
O1 O 0.0100(3) 0.8756(2) 0.46160(17) 0.0835 1.0000 Uani . . . . .
C67 C 0.0506(4) 0.9006(3) 0.5202(2) 0.0657 1.0000 Uani . . . . .
C68 C -0.0095(6) 0.8745(5) 0.5757(3) 0.1035 1.0000 Uani . . . . .
C69 C 0.1660(4) 0.9593(4) 0.5398(3) 0.0849 1.0000 Uani . . . . .
O2 O 0.0539(3) 0.7987(4) 0.05798(18) 0.0969 1.0000 Uani . . . . .
C70 C 0.1457(3) 0.7843(3) 0.06616(15) 0.0446 1.0000 Uani . . . . .
C71 C 0.1632(5) 0.7053(4) 0.0999(2) 0.0804 1.0000 Uani . . . . .
C72 C 0.2459(5) 0.8340(5) 0.0424(2) 0.1079 1.0000 Uani . . . . .
H31 H 0.5240 0.0628 0.3230 0.0528 1.0000 Uiso . . . . .
H51 H 0.2249 0.1679 0.3215 0.0507 1.0000 Uiso . . . . .
H71 H 0.6942 0.2863 0.3147 0.0530 1.0000 Uiso . . . . .
H81 H 0.8063 0.1595 0.3145 0.0834 1.0000 Uiso . . . . .
H82 H 0.6964 0.0850 0.3275 0.0834 1.0000 Uiso . . . . .
H83 H 0.7008 0.1157 0.2571 0.0834 1.0000 Uiso . . . . .
H91 H 0.7942 0.2902 0.4192 0.0564 1.0000 Uiso . . . . .
H92 H 0.6804 0.2281 0.4386 0.0564 1.0000 Uiso . . . . .
H93 H 0.6835 0.3452 0.4346 0.0564 1.0000 Uiso . . . . .
H101 H 0.3773 -0.0559 0.3037 0.0464 0.652 Uiso . . . 1 1
H111 H 0.1937 -0.1224 0.2397 0.0611 0.652 Uiso . . . 1 1
H112 H 0.1683 -0.0048 0.2557 0.0611 0.652 Uiso . . . 1 1
H113 H 0.2661 -0.0419 0.2063 0.0611 0.652 Uiso . . . 1 1
H121 H 0.2269 -0.0965 0.3656 0.0600 0.652 Uiso . . . 1 1
H122 H 0.3146 0.0026 0.4128 0.0600 0.652 Uiso . . . 1 1
H123 H 0.1977 0.0195 0.3797 0.0600 0.652 Uiso . . . 1 1
H801 H 0.1960 0.0270 0.3248 0.0544 0.348 Uiso . . . 1 2
H811 H 0.1978 -0.1257 0.2379 0.0342 0.348 Uiso . . . 1 2
H812 H 0.3313 -0.0914 0.2320 0.0342 0.348 Uiso . . . 1 2
H813 H 0.2408 -0.0280 0.2101 0.0342 0.348 Uiso . . . 1 2
H821 H 0.2597 -0.1154 0.3546 0.1119 0.348 Uiso . . . 1 2
H822 H 0.3313 -0.0075 0.4037 0.1119 0.348 Uiso . . . 1 2
H823 H 0.3866 -0.0753 0.3382 0.1119 0.348 Uiso . . . 1 2
H131 H 0.3398 0.4197 0.3234 0.0450 1.0000 Uiso . . . . .
H141 H 0.1435 0.4058 0.3244 0.0696 1.0000 Uiso . . . . .
H142 H 0.1361 0.2899 0.3315 0.0696 1.0000 Uiso . . . . .
H143 H 0.1806 0.3143 0.2633 0.0696 1.0000 Uiso . . . . .
H151 H 0.2578 0.4819 0.4305 0.0550 1.0000 Uiso . . . . .
H152 H 0.3794 0.4496 0.4422 0.0550 1.0000 Uiso . . . . .
H153 H 0.2644 0.3720 0.4444 0.0550 1.0000 Uiso . . . . .
H181 H 0.6828 0.0571 0.1203 0.0439 1.0000 Uiso . . . . .
H201 H 0.9605 0.2784 0.1400 0.0481 1.0000 Uiso . . . . .
H221 H 0.4877 0.2247 0.1571 0.0323 1.0000 Uiso . . . . .
H231 H 0.3943 0.0537 0.1358 0.0505 1.0000 Uiso . . . . .
H232 H 0.5021 0.0808 0.1910 0.0505 1.0000 Uiso . . . . .
H233 H 0.5107 0.0121 0.1130 0.0505 1.0000 Uiso . . . . .
H241 H 0.3921 0.1332 0.0458 0.0412 1.0000 Uiso . . . . .
H242 H 0.4940 0.2226 0.0409 0.0412 1.0000 Uiso . . . . .
H243 H 0.5111 0.1022 0.0190 0.0412 1.0000 Uiso . . . . .
H251 H 0.9752 0.1039 0.0856 0.0427 0.609 Uiso . . . 2 1
H261 H 1.0258 0.0398 0.1846 0.0649 0.609 Uiso . . . 2 1
H262 H 1.0052 0.1586 0.2151 0.0649 0.609 Uiso . . . 2 1
H263 H 0.9070 0.0634 0.2156 0.0649 0.609 Uiso . . . 2 1
H271 H 0.9167 -0.0756 0.0720 0.0644 0.609 Uiso . . . 2 1
H272 H 0.8038 -0.0506 0.1104 0.0644 0.609 Uiso . . . 2 1
H273 H 0.8199 -0.0334 0.0363 0.0644 0.609 Uiso . . . 2 1
H951 H 0.8351 0.0189 0.1551 0.0655 0.391 Uiso . . . 2 2
H961 H 1.0184 0.0287 0.1766 0.0466 0.391 Uiso . . . 2 2
H962 H 1.0435 0.1356 0.1564 0.0466 0.391 Uiso . . . 2 2
H963 H 0.9740 0.1315 0.2222 0.0466 0.391 Uiso . . . 2 2
H971 H 0.9426 -0.0551 0.0617 0.0931 0.391 Uiso . . . 2 2
H972 H 0.9598 0.0537 0.0436 0.0931 0.391 Uiso . . . 2 2
H973 H 0.8354 -0.0164 0.0333 0.0931 0.391 Uiso . . . 2 2
H281 H 0.8192 0.4893 0.1786 0.0379 1.0000 Uiso . . . . .
H291 H 1.0136 0.5486 0.1782 0.0531 1.0000 Uiso . . . . .
H292 H 1.0332 0.4291 0.1499 0.0531 1.0000 Uiso . . . . .
H293 H 0.9891 0.4719 0.2251 0.0531 1.0000 Uiso . . . . .
H301 H 0.8939 0.5309 0.0800 0.0561 1.0000 Uiso . . . . .
H302 H 0.8997 0.4091 0.0456 0.0561 1.0000 Uiso . . . . .
H303 H 0.7785 0.4465 0.0588 0.0561 1.0000 Uiso . . . . .
H321 H 0.3460 0.3332 0.2020 0.0334 1.0000 Uiso . . . . .
H331 H 0.2100 0.2002 0.1281 0.0427 1.0000 Uiso . . . . .
H341 H 0.1227 0.2286 0.0319 0.0451 1.0000 Uiso . . . . .
H351 H 0.1682 0.3896 0.0110 0.0430 1.0000 Uiso . . . . .
H361 H 0.3017 0.5244 0.0851 0.0366 1.0000 Uiso . . . . .
H381 H 0.4348 0.6019 0.3598 0.0327 1.0000 Uiso . . . . .
H391 H 0.3098 0.6819 0.4375 0.0401 1.0000 Uiso . . . . .
H401 H 0.1439 0.7259 0.3968 0.0388 1.0000 Uiso . . . . .
H411 H 0.1049 0.6929 0.2781 0.0408 1.0000 Uiso . . . . .
H421 H 0.2284 0.6134 0.2006 0.0360 1.0000 Uiso . . . . .
H441 H 0.5117 0.5345 0.0784 0.0356 1.0000 Uiso . . . . .
H451 H 0.5766 0.6619 0.0251 0.0459 1.0000 Uiso . . . . .
H461 H 0.5884 0.8407 0.0853 0.0511 1.0000 Uiso . . . . .
H471 H 0.5266 0.8909 0.1963 0.0443 1.0000 Uiso . . . . .
H481 H 0.4559 0.7638 0.2489 0.0344 1.0000 Uiso . . . . .
H501 H 0.7978 0.4357 0.2802 0.0368 1.0000 Uiso . . . . .
H511 H 0.9493 0.3800 0.3285 0.0498 1.0000 Uiso . . . . .
H521 H 1.0430 0.4837 0.4346 0.0526 1.0000 Uiso . . . . .
H531 H 0.9885 0.6439 0.4910 0.0489 1.0000 Uiso . . . . .
H541 H 0.8381 0.7012 0.4430 0.0389 1.0000 Uiso . . . . .
H561 H 0.6986 0.6161 0.1726 0.0324 1.0000 Uiso . . . . .
H571 H 0.8142 0.7194 0.1176 0.0433 1.0000 Uiso . . . . .
H581 H 0.9599 0.8524 0.1811 0.0438 1.0000 Uiso . . . . .
H591 H 0.9884 0.8851 0.3007 0.0430 1.0000 Uiso . . . . .
H601 H 0.8720 0.7842 0.3563 0.0366 1.0000 Uiso . . . . .
H621 H 0.6308 0.6255 0.4508 0.0368 1.0000 Uiso . . . . .
H631 H 0.5498 0.7468 0.5353 0.0450 1.0000 Uiso . . . . .
H641 H 0.5063 0.8983 0.5142 0.0495 1.0000 Uiso . . . . .
H651 H 0.5491 0.9324 0.4109 0.0480 1.0000 Uiso . . . . .
H661 H 0.6359 0.8150 0.3275 0.0344 1.0000 Uiso . . . . .
H681 H -0.0860 0.8353 0.5576 0.1150 1.0000 Uiso . . . . .
H682 H -0.0162 0.9393 0.6119 0.1150 1.0000 Uiso . . . . .
H683 H 0.0330 0.8313 0.5950 0.1150 1.0000 Uiso . . . . .
H691 H 0.1994 0.9731 0.4991 0.1006 1.0000 Uiso . . . . .
H692 H 0.1635 1.0261 0.5751 0.1006 1.0000 Uiso . . . . .
H693 H 0.2127 0.9182 0.5583 0.1006 1.0000 Uiso . . . . .
H711 H 0.0900 0.6768 0.1139 0.0958 1.0000 Uiso . . . . .
H712 H 0.2171 0.7378 0.1408 0.0958 1.0000 Uiso . . . . .
H713 H 0.1942 0.6484 0.0677 0.0958 1.0000 Uiso . . . . .
H721 H 0.2246 0.8853 0.0207 0.1174 1.0000 Uiso . . . . .
H722 H 0.3021 0.8700 0.0816 0.1174 1.0000 Uiso . . . . .
H723 H 0.2792 0.7806 0.0086 0.1174 1.0000 Uiso . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676
94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ru1 . S2 . 138.59(2) yes
S1 . Ru1 . P1 . 123.30(2) yes
S2 . Ru1 . P1 . 86.29(2) yes
S1 . Ru1 . P2 . 85.77(2) yes
S2 . Ru1 . P2 . 118.29(2) yes
P1 . Ru1 . P2 . 102.13(2) yes
Ru1 . S1 . C1 . 110.87(8) yes
S1 . C1 . C2 . 117.8(2) yes
S1 . C1 . C6 . 121.5(2) yes
C2 . C1 . C6 . 120.5(2) yes
C1 . C2 . C3 . 118.1(3) yes
C1 . C2 . C7 . 121.6(3) yes
C3 . C2 . C7 . 120.2(3) yes
C2 . C3 . C4 . 123.0(3) yes
C2 . C3 . H31 . 118.489 no
C4 . C3 . H31 . 118.489 no
C3 . C4 . C5 . 118.2(3) yes
C3 . C4 . C10 . 114.6(4) yes
C5 . C4 . C10 . 127.2(4) yes
C3 . C4 . C80 . 138.6(5) yes
C5 . C4 . C80 . 103.2(5) yes
C4 . C5 . C6 . 122.0(3) yes
C4 . C5 . H51 . 118.978 no
C6 . C5 . H51 . 118.978 no
C1 . C6 . C5 . 118.1(3) yes
C1 . C6 . C13 . 120.9(2) yes
C5 . C6 . C13 . 120.9(3) yes
C2 . C7 . C8 . 114.9(3) yes
C2 . C7 . C9 . 110.0(2) yes
C8 . C7 . C9 . 109.4(3) yes
C2 . C7 . H71 . 105.291 no
C8 . C7 . H71 . 105.936 no
C9 . C7 . H71 . 111.236 no
C7 . C8 . H81 . 109.467 no
C7 . C8 . H82 . 109.467 no
H81 . C8 . H82 . 109.476 no
C7 . C8 . H83 . 109.467 no
H81 . C8 . H83 . 109.476 no
H82 . C8 . H83 . 109.476 no
C7 . C9 . H91 . 109.467 no
C7 . C9 . H92 . 109.467 no
H91 . C9 . H92 . 109.476 no
C7 . C9 . H93 . 109.467 no
H91 . C9 . H93 . 109.476 no
H92 . C9 . H93 . 109.476 no
C4 . C10 . C11 . 107.4(4) yes
C4 . C10 . C12 . 110.3(4) yes
C11 . C10 . C12 . 109.3(5) yes
C4 . C10 . H101 . 110.213 no
C11 . C10 . H101 . 111.195 no
C12 . C10 . H101 . 108.367 no
C10 . C11 . H111 . 109.466 no
C10 . C11 . H112 . 109.468 no
H111 . C11 . H112 . 109.477 no
C10 . C11 . H113 . 109.466 no
H111 . C11 . H113 . 109.474 no
H112 . C11 . H113 . 109.477 no
C10 . C12 . H121 . 109.464 no
C10 . C12 . H122 . 109.464 no
H121 . C12 . H122 . 109.473 no
C10 . C12 . H123 . 109.469 no
H121 . C12 . H123 . 109.478 no
H122 . C12 . H123 . 109.479 no
C4 . C80 . C81 . 109.5(7) yes
C4 . C80 . C82 . 103.4(9) yes
C81 . C80 . C82 . 105.4(10) yes
C4 . C80 . H801 . 112.062 no
C81 . C80 . H801 . 110.320 no
C82 . C80 . H801 . 115.756 no
C80 . C81 . H811 . 109.468 no
C80 . C81 . H812 . 109.465 no
C80 . C81 . H813 . 109.468 no
H811 . C81 . H812 . 109.474 no
H811 . C81 . H813 . 109.478 no
H812 . C81 . H813 . 109.474 no
C80 . C82 . H821 . 109.480 no
C80 . C82 . H822 . 109.470 no
C80 . C82 . H823 . 109.454 no
H821 . C82 . H822 . 109.493 no
H821 . C82 . H823 . 109.472 no
H822 . C82 . H823 . 109.459 no
C6 . C13 . C14 . 114.8(3) yes
C6 . C13 . C15 . 109.9(2) yes
C14 . C13 . C15 . 110.1(3) yes
C6 . C13 . H131 . 105.672 no
C14 . C13 . H131 . 105.357 no
C15 . C13 . H131 . 110.799 no
C13 . C14 . H141 . 109.467 no
C13 . C14 . H142 . 109.467 no
H141 . C14 . H142 . 109.476 no
C13 . C14 . H143 . 109.467 no
H141 . C14 . H143 . 109.476 no
H142 . C14 . H143 . 109.476 no
C13 . C15 . H151 . 109.467 no
C13 . C15 . H152 . 109.467 no
H151 . C15 . H152 . 109.476 no
C13 . C15 . H153 . 109.467 no
H151 . C15 . H153 . 109.476 no
H152 . C15 . H153 . 109.476 no
Ru1 . S2 . C16 . 107.01(8) yes
S2 . C16 . C17 . 118.68(18) yes
S2 . C16 . C21 . 121.05(19) yes
C17 . C16 . C21 . 120.0(2) yes
C16 . C17 . C18 . 118.5(2) yes
C16 . C17 . C22 . 121.2(2) yes
C18 . C17 . C22 . 120.3(2) yes
C17 . C18 . C19 . 122.2(3) yes
C17 . C18 . H181 . 118.911 no
C19 . C18 . H181 . 118.911 no
C18 . C19 . C20 . 118.3(3) yes
C18 . C19 . C25 . 127.0(3) yes
C20 . C19 . C25 . 114.4(3) yes
C18 . C19 . C95 . 108.5(5) yes
C20 . C19 . C95 . 132.0(4) yes
C19 . C20 . C21 . 122.5(3) yes
C19 . C20 . H201 . 118.748 no
C21 . C20 . H201 . 118.748 no
C16 . C21 . C20 . 118.5(3) yes
C16 . C21 . C28 . 121.0(2) yes
C20 . C21 . C28 . 120.4(3) yes
C17 . C22 . C23 . 114.8(2) yes
C17 . C22 . C24 . 109.5(2) yes
C23 . C22 . C24 . 109.7(2) yes
C17 . C22 . H221 . 105.806 no
C23 . C22 . H221 . 105.629 no
C24 . C22 . H221 . 111.358 no
C22 . C23 . H231 . 109.467 no
C22 . C23 . H232 . 109.467 no
H231 . C23 . H232 . 109.476 no
C22 . C23 . H233 . 109.467 no
H231 . C23 . H233 . 109.476 no
H232 . C23 . H233 . 109.476 no
C22 . C24 . H241 . 109.467 no
C22 . C24 . H242 . 109.467 no
H241 . C24 . H242 . 109.476 no
C22 . C24 . H243 . 109.467 no
H241 . C24 . H243 . 109.476 no
H242 . C24 . H243 . 109.476 no
C19 . C25 . C26 . 105.4(4) yes
C19 . C25 . C27 . 110.8(4) yes
C26 . C25 . C27 . 106.4(5) yes
C19 . C25 . H251 . 110.294 no
C26 . C25 . H251 . 114.413 no
C27 . C25 . H251 . 109.332 no
C25 . C26 . H261 . 109.467 no
C25 . C26 . H262 . 109.467 no
H261 . C26 . H262 . 109.475 no
C25 . C26 . H263 . 109.467 no
H261 . C26 . H263 . 109.476 no
H262 . C26 . H263 . 109.476 no
C25 . C27 . H271 . 109.466 no
C25 . C27 . H272 . 109.467 no
H271 . C27 . H272 . 109.476 no
C25 . C27 . H273 . 109.466 no
H271 . C27 . H273 . 109.476 no
H272 . C27 . H273 . 109.476 no
C19 . C95 . C96 . 113.1(7) yes
C19 . C95 . C97 . 105.4(8) yes
C96 . C95 . C97 . 109.8(9) yes
C19 . C95 . H951 . 109.936 no
C96 . C95 . H951 . 105.512 no
C97 . C95 . H951 . 113.241 no
C95 . C96 . H961 . 109.466 no
C95 . C96 . H962 . 109.466 no
C95 . C96 . H963 . 109.466 no
H961 . C96 . H962 . 109.476 no
H961 . C96 . H963 . 109.476 no
H962 . C96 . H963 . 109.476 no
C95 . C97 . H971 . 109.467 no
C95 . C97 . H972 . 109.466 no
C95 . C97 . H973 . 109.467 no
H971 . C97 . H972 . 109.476 no
H971 . C97 . H973 . 109.477 no
H972 . C97 . H973 . 109.476 no
C21 . C28 . C29 . 114.9(3) yes
C21 . C28 . C30 . 110.4(2) yes
C29 . C28 . C30 . 108.9(3) yes
C21 . C28 . H281 . 104.830 no
C29 . C28 . H281 . 106.381 no
C30 . C28 . H281 . 111.318 no
C28 . C29 . H291 . 109.467 no
C28 . C29 . H292 . 109.467 no
H291 . C29 . H292 . 109.476 no
C28 . C29 . H293 . 109.467 no
H291 . C29 . H293 . 109.476 no
H292 . C29 . H293 . 109.476 no
C28 . C30 . H301 . 109.467 no
C28 . C30 . H302 . 109.467 no
H301 . C30 . H302 . 109.476 no
C28 . C30 . H303 . 109.467 no
H301 . C30 . H303 . 109.476 no
H302 . C30 . H303 . 109.476 no
Ru1 . P1 . C31 . 111.23(8) yes
Ru1 . P1 . C37 . 116.48(8) yes
C31 . P1 . C37 . 100.68(10) yes
Ru1 . P1 . C43 . 120.23(8) yes
C31 . P1 . C43 . 103.58(11) yes
C37 . P1 . C43 . 102.17(11) yes
P1 . C31 . C32 . 117.67(19) yes
P1 . C31 . C36 . 123.8(2) yes
C32 . C31 . C36 . 118.4(2) yes
C31 . C32 . C33 . 120.8(3) yes
C31 . C32 . H321 . 119.575 no
C33 . C32 . H321 . 119.575 no
C32 . C33 . C34 . 119.8(3) yes
C32 . C33 . H331 . 120.080 no
C34 . C33 . H331 . 120.080 no
C33 . C34 . C35 . 120.0(3) yes
C33 . C34 . H341 . 120.005 no
C35 . C34 . H341 . 120.005 no
C34 . C35 . C36 . 120.6(3) yes
C34 . C35 . H351 . 119.683 no
C36 . C35 . H351 . 119.683 no
C31 . C36 . C35 . 120.2(3) yes
C31 . C36 . H361 . 119.879 no
C35 . C36 . H361 . 119.879 no
P1 . C37 . C38 . 121.51(18) yes
P1 . C37 . C42 . 119.78(18) yes
C38 . C37 . C42 . 118.7(2) yes
C37 . C38 . C39 . 120.3(2) yes
C37 . C38 . H381 . 119.834 no
C39 . C38 . H381 . 119.834 no
C38 . C39 . C40 . 120.4(2) yes
C38 . C39 . H391 . 119.797 no
C40 . C39 . H391 . 119.797 no
C39 . C40 . C41 . 119.5(2) yes
C39 . C40 . H401 . 120.269 no
C41 . C40 . H401 . 120.269 no
C40 . C41 . C42 . 120.3(2) yes
C40 . C41 . H411 . 119.829 no
C42 . C41 . H411 . 119.829 no
C37 . C42 . C41 . 120.8(2) yes
C37 . C42 . H421 . 119.624 no
C41 . C42 . H421 . 119.624 no
P1 . C43 . C44 . 120.40(18) yes
P1 . C43 . C48 . 120.54(18) yes
C44 . C43 . C48 . 118.8(2) yes
C43 . C44 . C45 . 120.6(2) yes
C43 . C44 . H441 . 119.689 no
C45 . C44 . H441 . 119.689 no
C44 . C45 . C46 . 119.9(3) yes
C44 . C45 . H451 . 120.050 no
C46 . C45 . H451 . 120.050 no
C45 . C46 . C47 . 119.9(3) yes
C45 . C46 . H461 . 120.041 no
C47 . C46 . H461 . 120.041 no
C46 . C47 . C48 . 120.4(3) yes
C46 . C47 . H471 . 119.802 no
C48 . C47 . H471 . 119.802 no
C43 . C48 . C47 . 120.4(2) yes
C43 . C48 . H481 . 119.810 no
C47 . C48 . H481 . 119.810 no
Ru1 . P2 . C49 . 109.83(8) yes
Ru1 . P2 . C55 . 118.58(8) yes
C49 . P2 . C55 . 100.15(11) yes
Ru1 . P2 . C61 . 119.73(8) yes
C49 . P2 . C61 . 104.22(11) yes
C55 . P2 . C61 . 101.78(11) yes
P2 . C49 . C50 . 117.25(19) yes
P2 . C49 . C54 . 123.5(2) yes
C50 . C49 . C54 . 119.2(2) yes
C49 . C50 . C51 . 120.7(3) yes
C49 . C50 . H501 . 119.647 no
C51 . C50 . H501 . 119.647 no
C50 . C51 . C52 . 119.8(3) yes
C50 . C51 . H511 . 120.119 no
C52 . C51 . H511 . 120.119 no
C51 . C52 . C53 . 120.0(3) yes
C51 . C52 . H521 . 120.017 no
C53 . C52 . H521 . 120.017 no
C52 . C53 . C54 . 120.6(3) yes
C52 . C53 . H531 . 119.679 no
C54 . C53 . H531 . 119.679 no
C49 . C54 . C53 . 119.7(3) yes
C49 . C54 . H541 . 120.138 no
C53 . C54 . H541 . 120.137 no
P2 . C55 . C56 . 122.23(18) yes
P2 . C55 . C60 . 118.59(18) yes
C56 . C55 . C60 . 119.1(2) yes
C55 . C56 . C57 . 120.2(2) yes
C55 . C56 . H561 . 119.881 no
C57 . C56 . H561 . 119.881 no
C56 . C57 . C58 . 120.3(3) yes
C56 . C57 . H571 . 119.826 no
C58 . C57 . H571 . 119.826 no
C57 . C58 . C59 . 119.8(2) yes
C57 . C58 . H581 . 120.089 no
C59 . C58 . H581 . 120.089 no
C58 . C59 . C60 . 120.2(3) yes
C58 . C59 . H591 . 119.917 no
C60 . C59 . H591 . 119.917 no
C55 . C60 . C59 . 120.3(2) yes
C55 . C60 . H601 . 119.859 no
C59 . C60 . H601 . 119.859 no
P2 . C61 . C62 . 119.83(19) yes
P2 . C61 . C66 . 120.93(19) yes
C62 . C61 . C66 . 119.0(2) yes
C61 . C62 . C63 . 120.2(3) yes
C61 . C62 . H621 . 119.913 no
C63 . C62 . H621 . 119.913 no
C62 . C63 . C64 . 120.0(3) yes
C62 . C63 . H631 . 120.009 no
C64 . C63 . H631 . 120.009 no
C63 . C64 . C65 . 120.3(3) yes
C63 . C64 . H641 . 119.871 no
C65 . C64 . H641 . 119.871 no
C64 . C65 . C66 . 120.2(3) yes
C64 . C65 . H651 . 119.891 no
C66 . C65 . H651 . 119.891 no
C61 . C66 . C65 . 120.3(3) yes
C61 . C66 . H661 . 119.828 no
C65 . C66 . H661 . 119.828 no
O1 . C67 . C68 . 123.4(5) yes
O1 . C67 . C69 . 121.1(5) yes
C68 . C67 . C69 . 115.5(4) yes
C67 . C68 . H681 . 109.466 no
C67 . C68 . H682 . 109.467 no
H681 . C68 . H682 . 109.475 no
C67 . C68 . H683 . 109.467 no
H681 . C68 . H683 . 109.476 no
H682 . C68 . H683 . 109.476 no
C67 . C69 . H691 . 109.467 no
C67 . C69 . H692 . 109.466 no
H691 . C69 . H692 . 109.475 no
C67 . C69 . H693 . 109.467 no
H691 . C69 . H693 . 109.476 no
H692 . C69 . H693 . 109.476 no
O2 . C70 . C71 . 118.3(4) yes
O2 . C70 . C72 . 125.3(4) yes
C71 . C70 . C72 . 116.3(4) yes
C70 . C71 . H711 . 109.467 no
C70 . C71 . H712 . 109.467 no
H711 . C71 . H712 . 109.476 no
C70 . C71 . H713 . 109.467 no
H711 . C71 . H713 . 109.476 no
H712 . C71 . H713 . 109.476 no
C70 . C72 . H721 . 109.467 no
C70 . C72 . H722 . 109.467 no
H721 . C72 . H722 . 109.476 no
C70 . C72 . H723 . 109.467 no
H721 . C72 . H723 . 109.476 no
H722 . C72 . H723 . 109.476 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . S1 . 2.2888(6) yes
Ru1 . S2 . 2.2780(6) yes
Ru1 . P1 . 2.2550(6) yes
Ru1 . P2 . 2.2544(6) yes
S1 . C1 . 1.791(3) yes
C1 . C2 . 1.424(4) yes
C1 . C6 . 1.408(4) yes
C2 . C3 . 1.385(4) yes
C2 . C7 . 1.521(4) yes
C3 . C4 . 1.373(5) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.398(5) yes
C4 . C10 . 1.531(5) yes
C4 . C80 . 1.597(9) yes
C5 . C6 . 1.401(4) yes
C5 . H51 . 1.000 no
C6 . C13 . 1.510(4) yes
C7 . C8 . 1.533(5) yes
C7 . C9 . 1.527(4) yes
C7 . H71 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . C11 . 1.581(8) yes
C10 . C12 . 1.508(7) yes
C10 . H101 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C80 . C81 . 1.484(11) yes
C80 . C82 . 1.509(15) yes
C80 . H801 . 1.000 no
C81 . H811 . 1.000 no
C81 . H812 . 1.000 no
C81 . H813 . 1.000 no
C82 . H821 . 1.000 no
C82 . H822 . 1.000 no
C82 . H823 . 1.000 no
C13 . C14 . 1.531(4) yes
C13 . C15 . 1.536(4) yes
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.000 no
S2 . C16 . 1.789(2) yes
C16 . C17 . 1.417(3) yes
C16 . C21 . 1.413(3) yes
C17 . C18 . 1.394(4) yes
C17 . C22 . 1.523(4) yes
C18 . C19 . 1.393(5) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.376(5) yes
C19 . C25 . 1.537(5) yes
C19 . C95 . 1.574(9) yes
C20 . C21 . 1.397(4) yes
C20 . H201 . 1.000 no
C21 . C28 . 1.519(4) yes
C22 . C23 . 1.531(4) yes
C22 . C24 . 1.536(4) yes
C22 . H221 . 1.000 no
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C23 . H233 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . C26 . 1.637(9) yes
C25 . C27 . 1.549(8) yes
C25 . H251 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C95 . C96 . 1.414(11) yes
C95 . C97 . 1.513(13) yes
C95 . H951 . 1.000 no
C96 . H961 . 1.000 no
C96 . H962 . 1.000 no
C96 . H963 . 1.000 no
C97 . H971 . 1.000 no
C97 . H972 . 1.000 no
C97 . H973 . 1.000 no
C28 . C29 . 1.530(4) yes
C28 . C30 . 1.532(4) yes
C28 . H281 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
P1 . C31 . 1.843(2) yes
P1 . C37 . 1.840(2) yes
P1 . C43 . 1.833(2) yes
C31 . C32 . 1.393(4) yes
C31 . C36 . 1.400(4) yes
C32 . C33 . 1.394(4) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.386(5) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.372(5) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.394(4) yes
C35 . H351 . 1.000 no
C36 . H361 . 1.000 no
C37 . C38 . 1.387(3) yes
C37 . C42 . 1.398(3) yes
C38 . C39 . 1.397(4) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.383(4) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.385(4) yes
C40 . H401 . 1.000 no
C41 . C42 . 1.383(4) yes
C41 . H411 . 1.000 no
C42 . H421 . 1.000 no
C43 . C44 . 1.402(3) yes
C43 . C48 . 1.394(3) yes
C44 . C45 . 1.387(4) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.392(4) yes
C45 . H451 . 1.000 no
C46 . C47 . 1.381(4) yes
C46 . H461 . 1.000 no
C47 . C48 . 1.392(4) yes
C47 . H471 . 1.000 no
C48 . H481 . 1.000 no
P2 . C49 . 1.843(2) yes
P2 . C55 . 1.842(2) yes
P2 . C61 . 1.832(2) yes
C49 . C50 . 1.388(4) yes
C49 . C54 . 1.398(4) yes
C50 . C51 . 1.397(4) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.382(4) yes
C51 . H511 . 1.000 no
C52 . C53 . 1.382(5) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.394(4) yes
C53 . H531 . 1.000 no
C54 . H541 . 1.000 no
C55 . C56 . 1.390(3) yes
C55 . C60 . 1.402(3) yes
C56 . C57 . 1.394(4) yes
C56 . H561 . 1.000 no
C57 . C58 . 1.383(4) yes
C57 . H571 . 1.000 no
C58 . C59 . 1.389(4) yes
C58 . H581 . 1.000 no
C59 . C60 . 1.388(4) yes
C59 . H591 . 1.000 no
C60 . H601 . 1.000 no
C61 . C62 . 1.408(3) yes
C61 . C66 . 1.387(4) yes
C62 . C63 . 1.391(4) yes
C62 . H621 . 1.000 no
C63 . C64 . 1.382(5) yes
C63 . H631 . 1.000 no
C64 . C65 . 1.382(5) yes
C64 . H641 . 1.000 no
C65 . C66 . 1.392(4) yes
C65 . H651 . 1.000 no
C66 . H661 . 1.000 no
O1 . C67 . 1.227(5) yes
C67 . C68 . 1.481(8) yes
C67 . C69 . 1.484(6) yes
C68 . H681 . 1.000 no
C68 . H682 . 1.000 no
C68 . H683 . 1.000 no
C69 . H691 . 1.000 no
C69 . H692 . 1.000 no
C69 . H693 . 1.000 no
O2 . C70 . 1.175(4) yes
C70 . C71 . 1.490(6) yes
C70 . C72 . 1.472(6) yes
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C71 . H713 . 1.000 no
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C72 . H723 . 1.000 no
