#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/41/4024160.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_4024160
loop_
_publ_author_name
'Hana Dvořáková'
'Jan Lang'
'Jiří Vlach'
'Jan Sýkora'
'Michal Čajan'
'Michal Himl'
'Michaela Pojarová'
'Ivan Stibor'
'Pavel Lhoták'
_publ_contact_author_address
; 
Chemical Crystallography Laboratory, 
Department of Chemistry, 
University of Oxford, 
Chemistry Research Laboratory, 
Mansfield Road, 
Oxford 
OX1 3TA 
;
_publ_contact_author_email       david.watkin@chem.ox.ac.uk
_publ_contact_author_fax         '01865 272 699'
_publ_contact_author_name        'David Watkin'
_publ_contact_author_phone       '01865 270 826'
_publ_section_title
;
 Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and
 Crystal Structures, Conformational Behavior
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7157
_journal_page_last               7166
_journal_paper_doi               10.1021/jo070927i
_journal_volume                  72
_journal_year                    2007
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C33 H33.25 O4 S4 '
_chemical_formula_sum            'C33 H33.25 O4 S4'
_chemical_formula_weight         622.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             04-04-30
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                90.1202(6)
_cell_angle_beta                 94.7055(8)
_cell_angle_gamma                94.9100(8)
_cell_formula_units_Z            8
_cell_length_a                   10.5160(2)
_cell_length_b                   18.8366(3)
_cell_length_c                   31.7909(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6252.80(19)
_computing_cell_refinement
; 
 USER DEFINED 6 
;
_computing_data_collection
; 
 DATA COLLECTION 
;
_computing_data_reduction
; 
 USER DEFINED 5 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
; 
Unknown 
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            49573
_diffrn_reflns_theta_full        20.566
_diffrn_reflns_theta_max         27.421
_diffrn_reflns_theta_min         1.085
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' ? '
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       ' ? '
_exptl_crystal_F_000             2618
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0933
_refine_ls_number_parameters     1503
_refine_ls_number_reflns         18599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001057
_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: 
 1.01 0.679 0.713 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0720
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0504
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              41
_reflns_limit_l_min              0
_reflns_number_gt                18599
_reflns_number_total             28005
_reflns_threshold_expression     I>1.96u(I)
_cod_data_source_file            jo070927i-File005.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
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        ' C33 H33.25 O4 S4 '
_cod_database_code               4024160
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
_atom_site_attached_hydrogens
S12 S 0.86730(5) 0.81696(3) 0.411728(18) 0.0275 1.0000 Uani . . . . . .
S18 S 0.95292(6) 1.04602(3) 0.306194(19) 0.0296 1.0000 Uani . . . . . .
S22 S 0.01954(6) 0.32637(3) 0.35520(2) 0.0326 1.0000 Uani . . . . . .
S28 S 0.39751(6) 0.52929(3) 0.308952(18) 0.0292 1.0000 Uani . . . . . .
S32 S 1.13964(5) 0.66263(3) 0.096814(18) 0.0262 1.0000 Uani . . . . . .
S38 S 1.02510(5) 0.41795(3) 0.187010(18) 0.0266 1.0000 Uani . . . . . .
S42 S 0.93111(7) 0.18795(5) 0.13208(2) 0.0492 1.0000 Uani . . . . . .
S48 S 0.59870(6) -0.02658(4) 0.194502(18) 0.0311 1.0000 Uani . . . . . .
S114 S 1.45661(6) 0.99014(3) 0.302954(19) 0.0292 1.0000 Uani . . . . . .
S120 S 1.36638(6) 0.74525(3) 0.39651(2) 0.0306 1.0000 Uani . . . . . .
S214 S 0.75318(5) 0.42967(3) 0.42656(2) 0.0311 1.0000 Uani . . . . . .
S220 S 0.38542(6) 0.21894(3) 0.46823(2) 0.0369 1.0000 Uani . . . . . .
S314 S 0.52880(5) 0.48810(3) 0.19175(2) 0.0298 1.0000 Uani . . . . . .
S320 S 0.65032(6) 0.74552(3) 0.113575(19) 0.0290 1.0000 Uani . . . . . .
S414 S 0.22777(5) 0.02990(3) 0.068828(17) 0.0260 1.0000 Uani . . . . . .
S420 S 0.56861(6) 0.23249(3) -0.00035(2) 0.0327 1.0000 Uani . . . . . .
O351 O 1.08762(16) 0.76973(9) 0.36334(5) 0.0284 1.0000 Uani . . . . . .
O361 O 1.43058(15) 0.90223(9) 0.38307(5) 0.0272 1.0000 Uani . . . . . .
O371 O 1.20834(15) 0.98922(9) 0.33807(5) 0.0278 1.0000 Uani . . . . . .
O381 O 0.99732(14) 0.95915(8) 0.38403(5) 0.0236 1.0000 Uani . . . . . .
O451 O 0.18894(15) 0.31680(9) 0.43937(5) 0.0291 1.0000 Uani . . . . . .
O461 O 0.56665(15) 0.30253(9) 0.41046(5) 0.0285 1.0000 Uani . . . . . .
O471 O 0.52615(16) 0.42120(8) 0.35963(5) 0.0295 1.0000 Uani . . . . . .
O481 O 0.20681(15) 0.39582(9) 0.29727(5) 0.0310 1.0000 Uani . . . . . .
O551 O 0.92147(15) 0.70831(8) 0.14611(5) 0.0259 1.0000 Uani . . . . . .
O561 O 0.56781(15) 0.58845(9) 0.11758(5) 0.0272 1.0000 Uani . . . . . .
O571 O 0.77518(15) 0.48105(9) 0.15586(5) 0.0280 1.0000 Uani . . . . . .
O581 O 0.99751(14) 0.51809(8) 0.11452(5) 0.0245 1.0000 Uani . . . . . .
O651 O 0.79022(15) 0.16092(9) 0.04604(5) 0.0299 1.0000 Uani . . . . . .
O661 O 0.41023(15) 0.16014(8) 0.07135(5) 0.0261 1.0000 Uani . . . . . .
O671 O 0.46379(16) 0.06202(8) 0.13275(5) 0.0291 1.0000 Uani . . . . . .
O681 O 0.71238(18) 0.13173(9) 0.17960(5) 0.0353 1.0000 Uani . . . . . .
C11 C 1.0332(2) 0.82022(12) 0.42802(7) 0.0258 1.0000 Uani . . . . . .
C13 C 0.8531(2) 0.85726(12) 0.36156(7) 0.0245 1.0000 Uani . . . . . .
C14 C 0.7682(2) 0.82332(13) 0.33030(8) 0.0303 1.0000 Uani . . . . . .
C15 C 0.7417(2) 0.85618(14) 0.29189(8) 0.0346 1.0000 Uani . . . . . .
C16 C 0.8020(2) 0.92230(15) 0.28403(8) 0.0338 1.0000 Uani . . . . . .
C17 C 0.8872(2) 0.95693(12) 0.31460(7) 0.0255 1.0000 Uani . . . . . .
C19 C 1.0881(2) 1.03508(12) 0.27734(7) 0.0263 1.0000 Uani . . . . . .
C21 C 0.1379(2) 0.26591(12) 0.36909(7) 0.0285 1.0000 Uani . . . . . .
C23 C 0.1132(2) 0.40964(12) 0.36247(7) 0.0274 1.0000 Uani . . . . . .
C24 C 0.0941(2) 0.45169(14) 0.39690(8) 0.0348 1.0000 Uani . . . . . .
C25 C 0.1688(3) 0.51537(14) 0.40534(9) 0.0383 1.0000 Uani . . . . . .
C26 C 0.2615(2) 0.53708(13) 0.37830(8) 0.0334 1.0000 Uani . . . . . .
C27 C 0.2796(2) 0.49641(12) 0.34311(7) 0.0256 1.0000 Uani . . . . . .
C29 C 0.5315(2) 0.54500(12) 0.34683(7) 0.0249 1.0000 Uani . . . . . .
C31 C 0.9756(2) 0.66581(12) 0.07938(7) 0.0246 1.0000 Uani . . . . . .
C33 C 1.1435(2) 0.61423(12) 0.14440(7) 0.0231 1.0000 Uani . . . . . .
C34 C 1.2246(2) 0.64184(12) 0.17877(7) 0.0278 1.0000 Uani . . . . . .
C35 C 1.2430(2) 0.60241(13) 0.21507(7) 0.0313 1.0000 Uani . . . . . .
C36 C 1.1799(2) 0.53515(13) 0.21813(7) 0.0292 1.0000 Uani . . . . . .
C37 C 1.0983(2) 0.50692(12) 0.18452(7) 0.0241 1.0000 Uani . . . . . .
C39 C 0.8902(2) 0.42926(12) 0.21571(7) 0.0252 1.0000 Uani . . . . . .
C41 C 0.7972(3) 0.23097(15) 0.10960(9) 0.0379 1.0000 Uani . . . . . .
C43 C 0.8688(2) 0.09783(15) 0.13615(8) 0.0349 1.0000 Uani . . . . . .
C44 C 0.9302(3) 0.04637(18) 0.11631(9) 0.0456 1.0000 Uani . . . . . .
C45 C 0.8922(3) -0.02483(18) 0.12052(9) 0.0478 1.0000 Uani . . . . . .
C46 C 0.7902(3) -0.04537(15) 0.14409(8) 0.0381 1.0000 Uani . . . . . .
C47 C 0.7266(2) 0.00561(13) 0.16415(7) 0.0272 1.0000 Uani . . . . . .
C49 C 0.4765(2) -0.05633(13) 0.15509(7) 0.0269 1.0000 Uani . . . . . .
C110 C 1.0863(2) 1.05821(14) 0.23562(8) 0.0330 1.0000 Uani . . . . . .
C111 C 1.1966(3) 1.05953(15) 0.21433(8) 0.0376 1.0000 Uani . . . . . .
C112 C 1.3085(2) 1.03793(13) 0.23454(8) 0.0325 1.0000 Uani . . . . . .
C113 C 1.3109(2) 1.01379(12) 0.27610(7) 0.0254 1.0000 Uani . . . . . .
C115 C 1.4154(2) 0.89657(12) 0.30709(7) 0.0265 1.0000 Uani . . . . . .
C116 C 1.3923(2) 0.85582(13) 0.27017(8) 0.0310 1.0000 Uani . . . . . .
C117 C 1.3615(3) 0.78318(14) 0.27151(8) 0.0357 1.0000 Uani . . . . . .
C118 C 1.3522(2) 0.75008(13) 0.31035(8) 0.0320 1.0000 Uani . . . . . .
C119 C 1.3736(2) 0.78992(12) 0.34738(7) 0.0265 1.0000 Uani . . . . . .
C121 C 1.2488(2) 0.78777(12) 0.42209(7) 0.0271 1.0000 Uani . . . . . .
C122 C 1.2825(2) 0.81248(14) 0.46349(8) 0.0328 1.0000 Uani . . . . . .
C123 C 1.1932(3) 0.84087(14) 0.48674(8) 0.0360 1.0000 Uani . . . . . .
C124 C 1.0699(2) 0.84560(13) 0.46896(7) 0.0314 1.0000 Uani . . . . . .
C125 C 1.1227(2) 0.79144(12) 0.40431(7) 0.0239 1.0000 Uani . . . . . .
C126 C 1.4090(2) 0.86379(12) 0.34611(7) 0.0244 1.0000 Uani . . . . . .
C127 C 1.2001(2) 1.01192(11) 0.29777(7) 0.0230 1.0000 Uani . . . . . .
C128 C 0.9125(2) 0.92478(12) 0.35385(7) 0.0227 1.0000 Uani . . . . . .
C210 C 0.5875(2) 0.61389(12) 0.35449(8) 0.0299 1.0000 Uani . . . . . .
C211 C 0.6927(2) 0.62655(13) 0.38335(8) 0.0330 1.0000 Uani . . . . . .
C212 C 0.7407(2) 0.57031(14) 0.40570(8) 0.0317 1.0000 Uani . . . . . .
C213 C 0.6854(2) 0.50150(12) 0.39913(7) 0.0244 1.0000 Uani . . . . . .
C215 C 0.6306(2) 0.39783(13) 0.45963(7) 0.0273 1.0000 Uani . . . . . .
C216 C 0.6171(2) 0.43291(14) 0.49726(8) 0.0333 1.0000 Uani . . . . . .
C217 C 0.5291(3) 0.40415(15) 0.52461(8) 0.0370 1.0000 Uani . . . . . .
C218 C 0.4570(2) 0.34017(15) 0.51416(8) 0.0355 1.0000 Uani . . . . . .
C219 C 0.4698(2) 0.30471(13) 0.47661(8) 0.0295 1.0000 Uani . . . . . .
C221 C 0.3034(2) 0.22244(12) 0.41729(8) 0.0300 1.0000 Uani . . . . . .
C222 C 0.3270(3) 0.17288(13) 0.38645(10) 0.0395 1.0000 Uani . . . . . .
C223 C 0.2550(3) 0.16922(14) 0.34811(10) 0.0444 1.0000 Uani . . . . . .
C224 C 0.1608(3) 0.21536(14) 0.33945(8) 0.0369 1.0000 Uani . . . . . .
C225 C 0.2080(2) 0.26819(12) 0.40869(7) 0.0258 1.0000 Uani . . . . . .
C226 C 0.5572(2) 0.33398(12) 0.44902(7) 0.0260 1.0000 Uani . . . . . .
C227 C 0.5814(2) 0.48728(12) 0.36879(7) 0.0224 1.0000 Uani . . . . . .
C228 C 0.2037(2) 0.43250(12) 0.33426(7) 0.0260 1.0000 Uani . . . . . .
C310 C 0.8895(2) 0.40554(14) 0.25720(8) 0.0332 1.0000 Uani . . . . . .
C311 C 0.7800(3) 0.40727(15) 0.27869(8) 0.0397 1.0000 Uani . . . . . .
C312 C 0.6707(2) 0.43221(14) 0.25879(8) 0.0346 1.0000 Uani . . . . . .
C313 C 0.6698(2) 0.45620(12) 0.21740(8) 0.0272 1.0000 Uani . . . . . .
C315 C 0.5805(2) 0.58074(12) 0.19352(7) 0.0263 1.0000 Uani . . . . . .
C316 C 0.6096(2) 0.61411(14) 0.23268(8) 0.0327 1.0000 Uani . . . . . .
C317 C 0.6494(3) 0.68630(15) 0.23539(8) 0.0374 1.0000 Uani . . . . . .
C318 C 0.6617(2) 0.72579(13) 0.19884(8) 0.0316 1.0000 Uani . . . . . .
C319 C 0.6351(2) 0.69280(12) 0.15959(7) 0.0262 1.0000 Uani . . . . . .
C321 C 0.7638(2) 0.70259(12) 0.08629(7) 0.0250 1.0000 Uani . . . . . .
C322 C 0.7295(2) 0.68336(14) 0.04417(8) 0.0313 1.0000 Uani . . . . . .
C323 C 0.8171(3) 0.65575(15) 0.01968(8) 0.0352 1.0000 Uani . . . . . .
C324 C 0.9402(2) 0.64673(14) 0.03728(7) 0.0317 1.0000 Uani . . . . . .
C325 C 0.8873(2) 0.69360(11) 0.10440(7) 0.0226 1.0000 Uani . . . . . .
C326 C 0.5924(2) 0.62014(12) 0.15673(7) 0.0249 1.0000 Uani . . . . . .
C327 C 0.7805(2) 0.45586(11) 0.19532(7) 0.0231 1.0000 Uani . . . . . .
C328 C 1.0804(2) 0.54629(12) 0.14757(7) 0.0220 1.0000 Uani . . . . . .
C352 C 1.0467(2) 0.69499(13) 0.35774(8) 0.0326 1.0000 Uani . . . . . .
C353 C 1.0026(3) 0.68129(17) 0.31187(9) 0.0441 1.0000 Uani . . . . . .
C354 C 0.9598(3) 0.60310(19) 0.30305(11) 0.0595 1.0000 Uani . . . . . .
C362 C 1.5625(2) 0.90846(15) 0.39954(8) 0.0369 1.0000 Uani . . . . . .
C363 C 1.5732(3) 0.94819(17) 0.44113(9) 0.0438 1.0000 Uani . . . . . .
C364 C 1.5348(4) 1.02344(18) 0.43630(12) 0.0621 1.0000 Uani . . . . . .
C382 C 0.9393(2) 1.00780(14) 0.41112(8) 0.0328 1.0000 Uani . . . . . .
C383 C 1.0406(3) 1.06455(14) 0.42776(8) 0.0381 1.0000 Uani . . . . . .
C384 C 1.1491(3) 1.03669(17) 0.45527(10) 0.0496 1.0000 Uani . . . . . .
C410 C 0.4312(2) -0.12796(13) 0.15309(8) 0.0312 1.0000 Uani . . . . . .
C411 C 0.3264(3) -0.15183(14) 0.12589(8) 0.0349 1.0000 Uani . . . . . .
C412 C 0.2680(2) -0.10315(13) 0.09955(8) 0.0305 1.0000 Uani . . . . . .
C413 C 0.3123(2) -0.03113(12) 0.10047(7) 0.0248 1.0000 Uani . . . . . .
C415 C 0.3319(2) 0.05768(12) 0.02904(7) 0.0235 1.0000 Uani . . . . . .
C416 C 0.3279(2) 0.01790(13) -0.00826(7) 0.0274 1.0000 Uani . . . . . .
C417 C 0.3960(2) 0.04383(14) -0.04118(7) 0.0309 1.0000 Uani . . . . . .
C418 C 0.4704(2) 0.10828(13) -0.03662(7) 0.0300 1.0000 Uani . . . . . .
C419 C 0.4781(2) 0.14828(12) 0.00064(7) 0.0251 1.0000 Uani . . . . . .
C421 C 0.6406(2) 0.25009(12) 0.05159(8) 0.0303 1.0000 Uani . . . . . .
C422 C 0.6001(3) 0.30696(14) 0.07398(10) 0.0418 1.0000 Uani . . . . . .
C423 C 0.6575(3) 0.32520(16) 0.11390(11) 0.0504 1.0000 Uani . . . . . .
C424 C 0.7536(3) 0.28655(16) 0.13171(9) 0.0478 1.0000 Uani . . . . . .
C425 C 0.7430(2) 0.21346(12) 0.06865(8) 0.0295 1.0000 Uani . . . . . .
C426 C 0.4063(2) 0.12267(12) 0.03367(7) 0.0234 1.0000 Uani . . . . . .
C427 C 0.4168(2) -0.00676(12) 0.12888(7) 0.0231 1.0000 Uani . . . . . .
C428 C 0.7669(2) 0.07812(13) 0.16097(7) 0.0271 1.0000 Uani . . . . . .
C452 C 0.0752(3) 0.30060(15) 0.46131(8) 0.0356 1.0000 Uani . . . . . .
C453 C 0.0867(3) 0.34648(19) 0.50038(10) 0.0496 1.0000 Uani . . . . . .
C454 C -0.0373(3) 0.35243(16) 0.51900(9) 0.0430 1.0000 Uani . . . . . .
C462 C 0.6602(2) 0.25026(14) 0.41070(9) 0.0347 1.0000 Uani . . . . . .
C463 C 0.6744(3) 0.22921(16) 0.36590(10) 0.0436 1.0000 Uani . . . . . .
C464 C 0.7670(4) 0.17103(18) 0.36455(12) 0.0603 1.0000 Uani . . . . . .
C482 C 0.3157(2) 0.35612(13) 0.29127(8) 0.0317 1.0000 Uani . . . . . .
C483 C 0.2933(3) 0.32206(18) 0.24816(11) 0.0582 1.0000 Uani . . . . . .
C552 C 0.9728(2) 0.78075(13) 0.15557(8) 0.0315 1.0000 Uani . . . . . .
C553 C 1.0115(3) 0.78632(16) 0.20222(9) 0.0430 1.0000 Uani . . . . . .
C554 C 1.0633(3) 0.86185(19) 0.21524(12) 0.0618 1.0000 Uani . . . . . .
C562 C 0.4359(2) 0.58905(15) 0.10106(9) 0.0370 1.0000 Uani . . . . . .
C563 C 0.4219(3) 0.55565(16) 0.05782(9) 0.0421 1.0000 Uani . . . . . .
C564 C 0.4505(3) 0.47808(17) 0.05817(11) 0.0536 1.0000 Uani . . . . . .
C582 C 1.0549(2) 0.47148(14) 0.08629(8) 0.0339 1.0000 Uani . . . . . .
C583 C 0.9505(3) 0.41871(15) 0.06677(8) 0.0413 1.0000 Uani . . . . . .
C584 C 0.8462(3) 0.45242(19) 0.04007(9) 0.0518 1.0000 Uani . . . . . .
C652 C 0.8905(2) 0.18892(14) 0.02007(9) 0.0352 1.0000 Uani . . . . . .
C653 C 0.9593(3) 0.12836(14) 0.00509(8) 0.0354 1.0000 Uani . . . . . .
C654 C 1.0597(3) 0.15235(16) -0.02462(9) 0.0393 1.0000 Uani . . . . . .
C662 C 0.3150(2) 0.21129(13) 0.07183(8) 0.0302 1.0000 Uani . . . . . .
C663 C 0.3144(3) 0.23862(14) 0.11657(9) 0.0384 1.0000 Uani . . . . . .
C664 C 0.2380(3) 0.30390(16) 0.11796(11) 0.0520 1.0000 Uani . . . . . .
C683 C 0.7023(4) 0.20385(18) 0.24090(11) 0.0598 1.0000 Uani . . . . . .
C484 C 0.3924(6) 0.2709(3) 0.24430(18) 0.0607 0.6000 Uani . . . . . .
C485 C 0.2035(8) 0.2694(4) 0.2342(2) 0.0425 0.4000 Uani . . . . . .
C682 C 0.6777(5) 0.1283(2) 0.22045(14) 0.0344 0.6000 Uani . . . . . .
C684 C 0.8571(6) 0.2165(2) 0.24911(16) 0.0489 0.6000 Uani . . . . . .
C685 C 0.7599(8) 0.1544(5) 0.2229(2) 0.0507 0.4000 Uani . . . . . .
C686 C 0.5532(10) 0.1801(6) 0.2496(3) 0.0716 0.4000 Uani . . . . . .
H141 H 0.7253 0.7746 0.3358 0.0371 1.0000 Uiso . . . . . .
H151 H 0.6792 0.8315 0.2698 0.0403 1.0000 Uiso . . . . . .
H161 H 0.7841 0.9460 0.2559 0.0396 1.0000 Uiso . . . . . .
H241 H 0.0261 0.4354 0.4162 0.0403 1.0000 Uiso . . . . . .
H251 H 0.1546 0.5454 0.4302 0.0470 1.0000 Uiso . . . . . .
H261 H 0.3168 0.5832 0.3843 0.0411 1.0000 Uiso . . . . . .
H341 H 1.2699 0.6910 0.1768 0.0336 1.0000 Uiso . . . . . .
H351 H 1.3017 0.6231 0.2395 0.0371 1.0000 Uiso . . . . . .
H361 H 1.1941 0.5064 0.2447 0.0335 1.0000 Uiso . . . . . .
H441 H 1.0030 0.0612 0.0987 0.0563 1.0000 Uiso . . . . . .
H451 H 0.9390 -0.0619 0.1066 0.0572 1.0000 Uiso . . . . . .
H461 H 0.7610 -0.0977 0.1469 0.0465 1.0000 Uiso . . . . . .
H1101 H 1.0045 1.0740 0.2211 0.0392 1.0000 Uiso . . . . . .
H1111 H 1.1954 1.0760 0.1841 0.0454 1.0000 Uiso . . . . . .
H1121 H 1.3895 1.0397 0.2192 0.0387 1.0000 Uiso . . . . . .
H1161 H 1.3974 0.8802 0.2420 0.0372 1.0000 Uiso . . . . . .
H1171 H 1.3472 0.7543 0.2448 0.0421 1.0000 Uiso . . . . . .
H1181 H 1.3281 0.6970 0.3118 0.0389 1.0000 Uiso . . . . . .
H1221 H 1.3735 0.8096 0.4760 0.0381 1.0000 Uiso . . . . . .
H1231 H 1.2186 0.8579 0.5168 0.0418 1.0000 Uiso . . . . . .
H1241 H 1.0047 0.8677 0.4856 0.0377 1.0000 Uiso . . . . . .
H2101 H 0.5507 0.6548 0.3388 0.0351 1.0000 Uiso . . . . . .
H2111 H 0.7345 0.6767 0.3878 0.0367 1.0000 Uiso . . . . . .
H2121 H 0.8168 0.5796 0.4271 0.0361 1.0000 Uiso . . . . . .
H2161 H 0.6707 0.4790 0.5044 0.0406 1.0000 Uiso . . . . . .
H2171 H 0.5178 0.4293 0.5519 0.0451 1.0000 Uiso . . . . . .
H2181 H 0.3939 0.3193 0.5339 0.0424 1.0000 Uiso . . . . . .
H2221 H 0.3972 0.1399 0.3926 0.0480 1.0000 Uiso . . . . . .
H2231 H 0.2703 0.1327 0.3261 0.0524 1.0000 Uiso . . . . . .
H2241 H 0.1090 0.2125 0.3112 0.0433 1.0000 Uiso . . . . . .
H3101 H 0.9689 0.3876 0.2717 0.0396 1.0000 Uiso . . . . . .
H3111 H 0.7804 0.3908 0.3088 0.0469 1.0000 Uiso . . . . . .
H3121 H 0.5908 0.4329 0.2743 0.0414 1.0000 Uiso . . . . . .
H3161 H 0.6027 0.5852 0.2592 0.0393 1.0000 Uiso . . . . . .
H3171 H 0.6689 0.7103 0.2639 0.0447 1.0000 Uiso . . . . . .
H3181 H 0.6908 0.7784 0.2006 0.0379 1.0000 Uiso . . . . . .
H3221 H 0.6395 0.6897 0.0317 0.0364 1.0000 Uiso . . . . . .
H3231 H 0.7915 0.6424 -0.0107 0.0416 1.0000 Uiso . . . . . .
H3241 H 1.0045 0.6266 0.0197 0.0379 1.0000 Uiso . . . . . .
H3521 H 1.1192 0.6653 0.3664 0.0383 1.0000 Uiso . . . . . .
H3522 H 0.9740 0.6814 0.3757 0.0383 1.0000 Uiso . . . . . .
H3531 H 1.0753 0.6970 0.2942 0.0524 1.0000 Uiso . . . . . .
H3532 H 0.9293 0.7109 0.3037 0.0524 1.0000 Uiso . . . . . .
H3541 H 0.9318 0.5950 0.2722 0.0700 1.0000 Uiso . . . . . .
H3542 H 1.0335 0.5729 0.3106 0.0700 1.0000 Uiso . . . . . .
H3543 H 0.8874 0.5869 0.3201 0.0700 1.0000 Uiso . . . . . .
H3621 H 1.6168 0.9361 0.3791 0.0439 1.0000 Uiso . . . . . .
H3622 H 1.5949 0.8601 0.4032 0.0439 1.0000 Uiso . . . . . .
H3631 H 1.6638 0.9496 0.4542 0.0524 1.0000 Uiso . . . . . .
H3632 H 1.5155 0.9214 0.4607 0.0524 1.0000 Uiso . . . . . .
H3641 H 1.5409 1.0492 0.4638 0.0748 1.0000 Uiso . . . . . .
H3642 H 1.5917 1.0511 0.4166 0.0748 1.0000 Uiso . . . . . .
H3643 H 1.4434 1.0229 0.4230 0.0748 1.0000 Uiso . . . . . .
H3821 H 0.9026 0.9810 0.4353 0.0395 1.0000 Uiso . . . . . .
H3822 H 0.8669 1.0300 0.3944 0.0395 1.0000 Uiso . . . . . .
H3831 H 0.9999 1.1008 0.4444 0.0449 1.0000 Uiso . . . . . .
H3832 H 1.0776 1.0899 0.4028 0.0449 1.0000 Uiso . . . . . .
H3841 H 1.2141 1.0763 0.4652 0.0574 1.0000 Uiso . . . . . .
H3842 H 1.1145 1.0121 0.4805 0.0574 1.0000 Uiso . . . . . .
H3843 H 1.1922 1.0011 0.4389 0.0574 1.0000 Uiso . . . . . .
H4101 H 0.4758 -0.1632 0.1718 0.0362 1.0000 Uiso . . . . . .
H4111 H 0.2928 -0.2036 0.1252 0.0422 1.0000 Uiso . . . . . .
H4121 H 0.1921 -0.1198 0.0795 0.0367 1.0000 Uiso . . . . . .
H4161 H 0.2748 -0.0291 -0.0111 0.0327 1.0000 Uiso . . . . . .
H4171 H 0.3919 0.0154 -0.0684 0.0369 1.0000 Uiso . . . . . .
H4181 H 0.5203 0.1271 -0.0607 0.0358 1.0000 Uiso . . . . . .
H4221 H 0.5286 0.3347 0.0608 0.0506 1.0000 Uiso . . . . . .
H4231 H 0.6281 0.3664 0.1298 0.0589 1.0000 Uiso . . . . . .
H4241 H 0.7928 0.2984 0.1614 0.0534 1.0000 Uiso . . . . . .
H4521 H 0.0678 0.2487 0.4695 0.0428 1.0000 Uiso . . . . . .
H4522 H -0.0036 0.3100 0.4428 0.0428 1.0000 Uiso . . . . . .
H4531 H 0.1502 0.3278 0.5217 0.0619 1.0000 Uiso . . . . . .
H4532 H 0.1225 0.3964 0.4921 0.0619 1.0000 Uiso . . . . . .
H4541 H -0.0250 0.3842 0.5445 0.0532 1.0000 Uiso . . . . . .
H4542 H -0.0728 0.3038 0.5273 0.0532 1.0000 Uiso . . . . . .
H4543 H -0.1005 0.3724 0.4978 0.0532 1.0000 Uiso . . . . . .
H4621 H 0.7458 0.2712 0.4241 0.0440 1.0000 Uiso . . . . . .
H4622 H 0.6321 0.2072 0.4273 0.0440 1.0000 Uiso . . . . . .
H4631 H 0.7066 0.2719 0.3498 0.0537 1.0000 Uiso . . . . . .
H4632 H 0.5877 0.2107 0.3522 0.0537 1.0000 Uiso . . . . . .
H4641 H 0.7768 0.1563 0.3348 0.0753 1.0000 Uiso . . . . . .
H4642 H 0.8538 0.1891 0.3782 0.0753 1.0000 Uiso . . . . . .
H4643 H 0.7348 0.1279 0.3806 0.0753 1.0000 Uiso . . . . . .
H4821 H 0.3972 0.3881 0.2937 0.0393 1.0000 Uiso . . . . . .
H4822 H 0.3232 0.3177 0.3135 0.0393 1.0000 Uiso . . . . . .
H4831 H 0.2801 0.3682 0.2332 0.0696 1.0000 Uiso . . . . . .
H5521 H 1.0490 0.7934 0.1391 0.0372 1.0000 Uiso . . . . . .
H5522 H 0.9060 0.8146 0.1478 0.0372 1.0000 Uiso . . . . . .
H5531 H 1.0797 0.7524 0.2096 0.0515 1.0000 Uiso . . . . . .
H5532 H 0.9353 0.7710 0.2183 0.0515 1.0000 Uiso . . . . . .
H5541 H 1.0888 0.8647 0.2464 0.0743 1.0000 Uiso . . . . . .
H5542 H 1.1400 0.8770 0.1996 0.0743 1.0000 Uiso . . . . . .
H5543 H 0.9956 0.8956 0.2084 0.0743 1.0000 Uiso . . . . . .
H5621 H 0.4113 0.6397 0.0996 0.0446 1.0000 Uiso . . . . . .
H5622 H 0.3783 0.5615 0.1200 0.0446 1.0000 Uiso . . . . . .
H5631 H 0.4827 0.5832 0.0395 0.0503 1.0000 Uiso . . . . . .
H5632 H 0.3320 0.5592 0.0449 0.0503 1.0000 Uiso . . . . . .
H5641 H 0.4410 0.4572 0.0289 0.0643 1.0000 Uiso . . . . . .
H5642 H 0.5408 0.4734 0.0706 0.0643 1.0000 Uiso . . . . . .
H5643 H 0.3901 0.4494 0.0760 0.0643 1.0000 Uiso . . . . . .
H5821 H 1.0952 0.5002 0.0635 0.0418 1.0000 Uiso . . . . . .
H5822 H 1.1231 0.4460 0.1026 0.0418 1.0000 Uiso . . . . . .
H5831 H 0.9903 0.3842 0.0486 0.0491 1.0000 Uiso . . . . . .
H5832 H 0.9107 0.3910 0.0902 0.0491 1.0000 Uiso . . . . . .
H5841 H 0.7789 0.4156 0.0280 0.0606 1.0000 Uiso . . . . . .
H5842 H 0.8837 0.4800 0.0163 0.0606 1.0000 Uiso . . . . . .
H5843 H 0.8041 0.4868 0.0579 0.0606 1.0000 Uiso . . . . . .
H6521 H 0.9530 0.2236 0.0373 0.0428 1.0000 Uiso . . . . . .
H6522 H 0.8523 0.2151 -0.0047 0.0428 1.0000 Uiso . . . . . .
H6531 H 1.0011 0.1049 0.0303 0.0424 1.0000 Uiso . . . . . .
H6532 H 0.8944 0.0927 -0.0099 0.0424 1.0000 Uiso . . . . . .
H6541 H 1.1039 0.1108 -0.0340 0.0468 1.0000 Uiso . . . . . .
H6542 H 1.1258 0.1879 -0.0098 0.0468 1.0000 Uiso . . . . . .
H6543 H 1.0191 0.1757 -0.0500 0.0468 1.0000 Uiso . . . . . .
H6621 H 0.3358 0.2522 0.0524 0.0385 1.0000 Uiso . . . . . .
H6622 H 0.2276 0.1881 0.0619 0.0385 1.0000 Uiso . . . . . .
H6631 H 0.4056 0.2519 0.1283 0.0480 1.0000 Uiso . . . . . .
H6632 H 0.2760 0.2001 0.1346 0.0480 1.0000 Uiso . . . . . .
H6641 H 0.2377 0.3226 0.1471 0.0630 1.0000 Uiso . . . . . .
H6642 H 0.2765 0.3430 0.0997 0.0630 1.0000 Uiso . . . . . .
H6643 H 0.1469 0.2912 0.1060 0.0630 1.0000 Uiso . . . . . .
H68 H 0.4244 0.0933 0.1140 0.0500 1.0000 Uiso . . . . . .
H74 H 1.1387 0.9992 0.3531 0.0500 1.0000 Uiso . . . . . .
H75 H 0.8525 0.4790 0.1445 0.0500 1.0000 Uiso . . . . . .
H100 H 0.5581 0.3840 0.3739 0.0500 1.0000 Uiso . . . . . .
H4851 H 0.2109 0.2584 0.2040 0.0499 0.4000 Uiso . . . . . .
H4852 H 0.1158 0.2849 0.2378 0.0499 0.4000 Uiso . . . . . .
H4853 H 0.2154 0.2255 0.2515 0.0499 0.4000 Uiso . . . . . .
H4841 H 0.3812 0.2475 0.2158 0.0765 0.6000 Uiso . . . . . .
H4842 H 0.4804 0.2967 0.2483 0.0765 0.6000 Uiso . . . . . .
H4843 H 0.3844 0.2334 0.2665 0.0765 0.6000 Uiso . . . . . .
H6861 H 0.5143 0.2199 0.2632 0.0961 0.4000 Uiso . . . . . .
H6862 H 0.5515 0.1381 0.2700 0.0961 0.4000 Uiso . . . . . .
H6863 H 0.5029 0.1648 0.2231 0.0961 0.4000 Uiso . . . . . .
H6841 H 0.8822 0.2647 0.2621 0.0562 0.6000 Uiso . . . . . .
H6842 H 0.8900 0.1791 0.2683 0.0562 0.6000 Uiso . . . . . .
H6843 H 0.8965 0.2138 0.2214 0.0562 0.6000 Uiso . . . . . .
H6821 H 0.7281 0.0931 0.2370 0.0419 0.6000 Uiso . . . . . .
H6822 H 0.5833 0.1109 0.2204 0.0419 0.6000 Uiso . . . . . .
H6851 H 0.8523 0.1676 0.2245 0.0692 0.4000 Uiso . . . . . .
H6852 H 0.7459 0.1090 0.2418 0.0692 0.4000 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
'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
C11 . S12 . C13 . 107.03(10) yes
C17 . S18 . C19 . 104.11(10) yes
C21 . S22 . C23 . 100.66(10) yes
C27 . S28 . C29 . 99.37(10) yes
C31 . S32 . C33 . 106.35(10) yes
C37 . S38 . C39 . 102.51(10) yes
C41 . S42 . C43 . 103.35(12) yes
C47 . S48 . C49 . 102.61(11) yes
C113 . S114 . C115 . 98.38(10) yes
C119 . S120 . C121 . 104.06(10) yes
C213 . S214 . C215 . 103.24(10) yes
C219 . S220 . C221 . 105.26(11) yes
C313 . S314 . C315 . 97.88(10) yes
C319 . S320 . C321 . 103.16(10) yes
C413 . S414 . C415 . 105.21(10) yes
C419 . S420 . C421 . 107.14(11) yes
C125 . O351 . C352 . 115.41(17) yes
C126 . O361 . C362 . 113.41(17) yes
C127 . O371 . H74 . 113.917 no
C128 . O381 . C382 . 114.13(17) yes
C225 . O451 . C452 . 114.90(18) yes
C226 . O461 . C462 . 114.48(18) yes
C227 . O471 . H100 . 118.005 no
C228 . O481 . C482 . 118.99(18) yes
C325 . O551 . C552 . 115.30(17) yes
C326 . O561 . C562 . 113.21(17) yes
C327 . O571 . H75 . 110.788 no
C328 . O581 . C582 . 114.36(17) yes
C425 . O651 . C652 . 112.26(18) yes
C426 . O661 . C662 . 113.83(17) yes
C427 . O671 . H68 . 115.158 no
C428 . O681 . C682 . 122.9(2) yes
C428 . O681 . C685 . 119.1(4) yes
C682 . O681 . C685 . 38.9(4) yes
S12 . C11 . C124 . 116.28(18) yes
S12 . C11 . C125 . 123.36(17) yes
C124 . C11 . C125 . 119.9(2) yes
S12 . C13 . C14 . 117.87(18) yes
S12 . C13 . C128 . 122.29(17) yes
C14 . C13 . C128 . 119.5(2) yes
C13 . C14 . C15 . 120.6(2) yes
C13 . C14 . H141 . 119.538 no
C15 . C14 . H141 . 119.878 no
C14 . C15 . C16 . 119.9(2) yes
C14 . C15 . H151 . 119.805 no
C16 . C15 . H151 . 120.269 no
C15 . C16 . C17 . 120.5(2) yes
C15 . C16 . H161 . 120.137 no
C17 . C16 . H161 . 119.394 no
S18 . C17 . C16 . 120.19(18) yes
S18 . C17 . C128 . 119.54(18) yes
C16 . C17 . C128 . 120.0(2) yes
S18 . C19 . C110 . 118.90(18) yes
S18 . C19 . C127 . 120.20(17) yes
C110 . C19 . C127 . 120.4(2) yes
S22 . C21 . C224 . 118.39(19) yes
S22 . C21 . C225 . 122.24(19) yes
C224 . C21 . C225 . 119.4(2) yes
S22 . C23 . C24 . 118.21(18) yes
S22 . C23 . C228 . 121.27(18) yes
C24 . C23 . C228 . 120.5(2) yes
C23 . C24 . C25 . 120.7(2) yes
C23 . C24 . H241 . 119.521 no
C25 . C24 . H241 . 119.758 no
C24 . C25 . C26 . 119.0(2) yes
C24 . C25 . H251 . 120.323 no
C26 . C25 . H251 . 120.716 no
C25 . C26 . C27 . 121.0(2) yes
C25 . C26 . H261 . 119.484 no
C27 . C26 . H261 . 119.516 no
S28 . C27 . C26 . 118.33(18) yes
S28 . C27 . C228 . 121.42(18) yes
C26 . C27 . C228 . 120.2(2) yes
S28 . C29 . C210 . 120.20(18) yes
S28 . C29 . C227 . 119.76(17) yes
C210 . C29 . C227 . 120.0(2) yes
S32 . C31 . C324 . 116.50(17) yes
S32 . C31 . C325 . 122.68(17) yes
C324 . C31 . C325 . 120.4(2) yes
S32 . C33 . C34 . 118.18(17) yes
S32 . C33 . C328 . 122.62(17) yes
C34 . C33 . C328 . 118.8(2) yes
C33 . C34 . C35 . 120.7(2) yes
C33 . C34 . H341 . 119.231 no
C35 . C34 . H341 . 120.088 no
C34 . C35 . C36 . 120.3(2) yes
C34 . C35 . H351 . 119.672 no
C36 . C35 . H351 . 120.002 no
C35 . C36 . C37 . 120.0(2) yes
C35 . C36 . H361 . 120.017 no
C37 . C36 . H361 . 120.024 no
S38 . C37 . C36 . 120.04(17) yes
S38 . C37 . C328 . 119.88(17) yes
C36 . C37 . C328 . 119.9(2) yes
S38 . C39 . C310 . 119.50(18) yes
S38 . C39 . C327 . 119.87(17) yes
C310 . C39 . C327 . 120.4(2) yes
S42 . C41 . C424 . 119.1(2) yes
S42 . C41 . C425 . 120.8(2) yes
C424 . C41 . C425 . 119.9(3) yes
S42 . C43 . C44 . 117.5(2) yes
S42 . C43 . C428 . 121.7(2) yes
C44 . C43 . C428 . 120.6(3) yes
C43 . C44 . C45 . 120.5(2) yes
C43 . C44 . H441 . 119.740 no
C45 . C44 . H441 . 119.735 no
C44 . C45 . C46 . 119.8(3) yes
C44 . C45 . H451 . 119.901 no
C46 . C45 . H451 . 120.269 no
C45 . C46 . C47 . 120.6(3) yes
C45 . C46 . H461 . 120.069 no
C47 . C46 . H461 . 119.367 no
S48 . C47 . C46 . 117.0(2) yes
S48 . C47 . C428 . 123.06(18) yes
C46 . C47 . C428 . 120.0(2) yes
S48 . C49 . C410 . 119.56(18) yes
S48 . C49 . C427 . 120.07(18) yes
C410 . C49 . C427 . 120.1(2) yes
C19 . C110 . C111 . 120.0(2) yes
C19 . C110 . H1101 . 119.625 no
C111 . C110 . H1101 . 120.351 no
C110 . C111 . C112 . 120.0(2) yes
C110 . C111 . H1111 . 120.100 no
C112 . C111 . H1111 . 119.949 no
C111 . C112 . C113 . 120.5(2) yes
C111 . C112 . H1121 . 120.030 no
C113 . C112 . H1121 . 119.496 no
S114 . C113 . C112 . 120.45(18) yes
S114 . C113 . C127 . 119.42(17) yes
C112 . C113 . C127 . 120.0(2) yes
S114 . C115 . C116 . 118.69(18) yes
S114 . C115 . C126 . 121.48(18) yes
C116 . C115 . C126 . 119.8(2) yes
C115 . C116 . C117 . 121.1(2) yes
C115 . C116 . H1161 . 119.206 no
C117 . C116 . H1161 . 119.648 no
C116 . C117 . C118 . 119.5(2) yes
C116 . C117 . H1171 . 120.422 no
C118 . C117 . H1171 . 120.068 no
C117 . C118 . C119 . 120.1(2) yes
C117 . C118 . H1181 . 120.382 no
C119 . C118 . H1181 . 119.496 no
S120 . C119 . C118 . 118.81(18) yes
S120 . C119 . C126 . 120.61(18) yes
C118 . C119 . C126 . 120.4(2) yes
S120 . C121 . C122 . 117.13(18) yes
S120 . C121 . C125 . 123.09(18) yes
C122 . C121 . C125 . 119.5(2) yes
C121 . C122 . C123 . 120.6(2) yes
C121 . C122 . H1221 . 118.962 no
C123 . C122 . H1221 . 120.433 no
C122 . C123 . C124 . 119.8(2) yes
C122 . C123 . H1231 . 119.731 no
C124 . C123 . H1231 . 120.437 no
C11 . C124 . C123 . 120.7(2) yes
C11 . C124 . H1241 . 119.222 no
C123 . C124 . H1241 . 120.095 no
C121 . C125 . C11 . 119.5(2) yes
C121 . C125 . O351 . 120.9(2) yes
C11 . C125 . O351 . 119.55(19) yes
C119 . C126 . C115 . 118.9(2) yes
C119 . C126 . O361 . 119.6(2) yes
C115 . C126 . O361 . 121.4(2) yes
C19 . C127 . C113 . 119.1(2) yes
C19 . C127 . O371 . 123.4(2) yes
C113 . C127 . O371 . 117.5(2) yes
C17 . C128 . C13 . 119.5(2) yes
C17 . C128 . O381 . 119.8(2) yes
C13 . C128 . O381 . 120.60(19) yes
C29 . C210 . C211 . 120.7(2) yes
C29 . C210 . H2101 . 119.419 no
C211 . C210 . H2101 . 119.903 no
C210 . C211 . C212 . 119.6(2) yes
C210 . C211 . H2111 . 119.875 no
C212 . C211 . H2111 . 120.485 no
C211 . C212 . C213 . 120.8(2) yes
C211 . C212 . H2121 . 119.731 no
C213 . C212 . H2121 . 119.518 no
S214 . C213 . C212 . 119.86(17) yes
S214 . C213 . C227 . 119.63(17) yes
C212 . C213 . C227 . 120.4(2) yes
S214 . C215 . C216 . 120.08(19) yes
S214 . C215 . C226 . 119.17(18) yes
C216 . C215 . C226 . 120.5(2) yes
C215 . C216 . C217 . 119.7(2) yes
C215 . C216 . H2161 . 119.512 no
C217 . C216 . H2161 . 120.832 no
C216 . C217 . C218 . 119.7(2) yes
C216 . C217 . H2171 . 120.493 no
C218 . C217 . H2171 . 119.758 no
C217 . C218 . C219 . 121.0(2) yes
C217 . C218 . H2181 . 119.742 no
C219 . C218 . H2181 . 119.248 no
S220 . C219 . C218 . 117.84(19) yes
S220 . C219 . C226 . 122.68(19) yes
C218 . C219 . C226 . 119.2(2) yes
S220 . C221 . C222 . 118.8(2) yes
S220 . C221 . C225 . 121.41(19) yes
C222 . C221 . C225 . 119.5(2) yes
C221 . C222 . C223 . 120.2(3) yes
C221 . C222 . H2221 . 119.476 no
C223 . C222 . H2221 . 120.353 no
C222 . C223 . C224 . 120.3(3) yes
C222 . C223 . H2231 . 120.386 no
C224 . C223 . H2231 . 119.348 no
C21 . C224 . C223 . 120.5(3) yes
C21 . C224 . H2241 . 119.777 no
C223 . C224 . H2241 . 119.702 no
C21 . C225 . C221 . 120.1(2) yes
C21 . C225 . O451 . 122.0(2) yes
C221 . C225 . O451 . 117.8(2) yes
C219 . C226 . C215 . 119.9(2) yes
C219 . C226 . O461 . 120.6(2) yes
C215 . C226 . O461 . 119.4(2) yes
C29 . C227 . C213 . 118.5(2) yes
C29 . C227 . O471 . 118.08(19) yes
C213 . C227 . O471 . 123.5(2) yes
C23 . C228 . C27 . 118.5(2) yes
C23 . C228 . O481 . 119.3(2) yes
C27 . C228 . O481 . 121.9(2) yes
C39 . C310 . C311 . 120.3(2) yes
C39 . C310 . H3101 . 119.869 no
C311 . C310 . H3101 . 119.837 no
C310 . C311 . C312 . 120.0(2) yes
C310 . C311 . H3111 . 120.046 no
C312 . C311 . H3111 . 119.986 no
C311 . C312 . C313 . 120.5(2) yes
C311 . C312 . H3121 . 119.992 no
C313 . C312 . H3121 . 119.522 no
S314 . C313 . C312 . 120.45(19) yes
S314 . C313 . C327 . 119.19(17) yes
C312 . C313 . C327 . 120.4(2) yes
S314 . C315 . C316 . 118.81(18) yes
S314 . C315 . C326 . 121.53(18) yes
C316 . C315 . C326 . 119.7(2) yes
C315 . C316 . C317 . 120.6(2) yes
C315 . C316 . H3161 . 119.383 no
C317 . C316 . H3161 . 120.053 no
C316 . C317 . C318 . 120.0(2) yes
C316 . C317 . H3171 . 120.164 no
C318 . C317 . H3171 . 119.805 no
C317 . C318 . C319 . 119.9(2) yes
C317 . C318 . H3181 . 120.504 no
C319 . C318 . H3181 . 119.571 no
S320 . C319 . C318 . 118.48(18) yes
S320 . C319 . C326 . 121.28(18) yes
C318 . C319 . C326 . 120.2(2) yes
S320 . C321 . C322 . 117.26(17) yes
S320 . C321 . C325 . 122.31(17) yes
C322 . C321 . C325 . 120.2(2) yes
C321 . C322 . C323 . 120.6(2) yes
C321 . C322 . H3221 . 119.202 no
C323 . C322 . H3221 . 120.191 no
C322 . C323 . C324 . 119.7(2) yes
C322 . C323 . H3231 . 119.957 no
C324 . C323 . H3231 . 120.311 no
C31 . C324 . C323 . 120.2(2) yes
C31 . C324 . H3241 . 119.506 no
C323 . C324 . H3241 . 120.325 no
C31 . C325 . C321 . 118.9(2) yes
C31 . C325 . O551 . 119.61(19) yes
C321 . C325 . O551 . 121.5(2) yes
C319 . C326 . C315 . 119.6(2) yes
C319 . C326 . O561 . 119.2(2) yes
C315 . C326 . O561 . 121.1(2) yes
C313 . C327 . C39 . 118.5(2) yes
C313 . C327 . O571 . 117.86(19) yes
C39 . C327 . O571 . 123.6(2) yes
C37 . C328 . C33 . 120.3(2) yes
C37 . C328 . O581 . 119.45(19) yes
C33 . C328 . O581 . 120.22(19) yes
O351 . C352 . C353 . 108.6(2) yes
O351 . C352 . H3521 . 110.334 no
C353 . C352 . H3521 . 109.895 no
O351 . C352 . H3522 . 109.954 no
C353 . C352 . H3522 . 109.572 no
H3521 . C352 . H3522 . 108.456 no
C352 . C353 . C354 . 112.0(3) yes
C352 . C353 . H3531 . 108.712 no
C354 . C353 . H3531 . 109.672 no
C352 . C353 . H3532 . 109.047 no
C354 . C353 . H3532 . 109.294 no
H3531 . C353 . H3532 . 107.998 no
C353 . C354 . H3541 . 110.808 no
C353 . C354 . H3542 . 109.901 no
H3541 . C354 . H3542 . 107.903 no
C353 . C354 . H3543 . 110.626 no
H3541 . C354 . H3543 . 108.982 no
H3542 . C354 . H3543 . 108.547 no
O361 . C362 . C363 . 108.5(2) yes
O361 . C362 . H3621 . 109.741 no
C363 . C362 . H3621 . 109.248 no
O361 . C362 . H3622 . 110.476 no
C363 . C362 . H3622 . 110.863 no
H3621 . C362 . H3622 . 107.959 no
C362 . C363 . C364 . 112.3(3) yes
C362 . C363 . H3631 . 109.517 no
C364 . C363 . H3631 . 109.274 no
C362 . C363 . H3632 . 108.327 no
C364 . C363 . H3632 . 109.097 no
H3631 . C363 . H3632 . 108.223 no
C363 . C364 . H3641 . 112.039 no
C363 . C364 . H3642 . 110.094 no
H3641 . C364 . H3642 . 108.689 no
C363 . C364 . H3643 . 110.215 no
H3641 . C364 . H3643 . 108.698 no
H3642 . C364 . H3643 . 106.956 no
O381 . C382 . C383 . 108.7(2) yes
O381 . C382 . H3821 . 110.115 no
C383 . C382 . H3821 . 109.784 no
O381 . C382 . H3822 . 109.733 no
C383 . C382 . H3822 . 110.496 no
H3821 . C382 . H3822 . 107.959 no
C382 . C383 . C384 . 114.2(2) yes
C382 . C383 . H3831 . 109.324 no
C384 . C383 . H3831 . 108.698 no
C382 . C383 . H3832 . 108.294 no
C384 . C383 . H3832 . 108.415 no
H3831 . C383 . H3832 . 107.719 no
C383 . C384 . H3841 . 111.061 no
C383 . C384 . H3842 . 109.703 no
H3841 . C384 . H3842 . 109.049 no
C383 . C384 . H3843 . 109.792 no
H3841 . C384 . H3843 . 108.798 no
H3842 . C384 . H3843 . 108.386 no
C49 . C410 . C411 . 121.2(2) yes
C49 . C410 . H4101 . 119.327 no
C411 . C410 . H4101 . 119.491 no
C410 . C411 . C412 . 119.0(2) yes
C410 . C411 . H4111 . 120.709 no
C412 . C411 . H4111 . 120.339 no
C411 . C412 . C413 . 121.1(2) yes
C411 . C412 . H4121 . 119.807 no
C413 . C412 . H4121 . 119.057 no
S414 . C413 . C412 . 119.37(18) yes
S414 . C413 . C427 . 120.65(17) yes
C412 . C413 . C427 . 119.8(2) yes
S414 . C415 . C416 . 119.61(18) yes
S414 . C415 . C426 . 119.55(17) yes
C416 . C415 . C426 . 120.5(2) yes
C415 . C416 . C417 . 119.7(2) yes
C415 . C416 . H4161 . 119.823 no
C417 . C416 . H4161 . 120.450 no
C416 . C417 . C418 . 119.9(2) yes
C416 . C417 . H4171 . 119.726 no
C418 . C417 . H4171 . 120.381 no
C417 . C418 . C419 . 121.4(2) yes
C417 . C418 . H4181 . 119.787 no
C419 . C418 . H4181 . 118.768 no
S420 . C419 . C418 . 115.41(17) yes
S420 . C419 . C426 . 125.76(18) yes
C418 . C419 . C426 . 118.6(2) yes
S420 . C421 . C422 . 117.8(2) yes
S420 . C421 . C425 . 121.98(19) yes
C422 . C421 . C425 . 120.0(2) yes
C421 . C422 . C423 . 120.1(3) yes
C421 . C422 . H4221 . 119.492 no
C423 . C422 . H4221 . 120.370 no
C422 . C423 . C424 . 119.9(3) yes
C422 . C423 . H4231 . 119.701 no
C424 . C423 . H4231 . 120.440 no
C41 . C424 . C423 . 120.8(3) yes
C41 . C424 . H4241 . 119.237 no
C423 . C424 . H4241 . 119.912 no
C41 . C425 . C421 . 119.1(2) yes
C41 . C425 . O651 . 119.9(2) yes
C421 . C425 . O651 . 121.0(2) yes
C419 . C426 . C415 . 119.8(2) yes
C419 . C426 . O661 . 121.1(2) yes
C415 . C426 . O661 . 119.09(19) yes
C413 . C427 . C49 . 118.9(2) yes
C413 . C427 . O671 . 123.9(2) yes
C49 . C427 . O671 . 117.3(2) yes
C43 . C428 . C47 . 118.5(2) yes
C43 . C428 . O681 . 117.0(2) yes
C47 . C428 . O681 . 124.5(2) yes
O451 . C452 . C453 . 107.8(2) yes
O451 . C452 . H4521 . 110.192 no
C453 . C452 . H4521 . 109.469 no
O451 . C452 . H4522 . 110.624 no
C453 . C452 . H4522 . 110.496 no
H4521 . C452 . H4522 . 108.220 no
C452 . C453 . C454 . 113.6(2) yes
C452 . C453 . H4531 . 109.298 no
C454 . C453 . H4531 . 110.318 no
C452 . C453 . H4532 . 107.206 no
C454 . C453 . H4532 . 108.608 no
H4531 . C453 . H4532 . 107.571 no
C453 . C454 . H4541 . 110.594 no
C453 . C454 . H4542 . 109.102 no
H4541 . C454 . H4542 . 109.097 no
C453 . C454 . H4543 . 110.231 no
H4541 . C454 . H4543 . 109.032 no
H4542 . C454 . H4543 . 108.750 no
O461 . C462 . C463 . 108.3(2) yes
O461 . C462 . H4621 . 110.265 no
C463 . C462 . H4621 . 109.345 no
O461 . C462 . H4622 . 110.620 no
C463 . C462 . H4622 . 110.042 no
H4621 . C462 . H4622 . 108.227 no
C462 . C463 . C464 . 110.4(3) yes
C462 . C463 . H4631 . 109.804 no
C464 . C463 . H4631 . 109.921 no
C462 . C463 . H4632 . 109.000 no
C464 . C463 . H4632 . 109.419 no
H4631 . C463 . H4632 . 108.297 no
C463 . C464 . H4641 . 111.116 no
C463 . C464 . H4642 . 109.874 no
H4641 . C464 . H4642 . 108.730 no
C463 . C464 . H4643 . 110.220 no
H4641 . C464 . H4643 . 108.760 no
H4642 . C464 . H4643 . 108.070 no
O481 . C482 . C483 . 107.2(2) yes
O481 . C482 . H4821 . 110.991 no
C483 . C482 . H4821 . 110.838 no
O481 . C482 . H4822 . 110.317 no
C483 . C482 . H4822 . 109.491 no
H4821 . C482 . H4822 . 108.037 no
C482 . C483 . C484 . 107.9(3) yes
C482 . C483 . C485 . 128.7(4) yes
C484 . C483 . C485 . 88.2(5) yes
C482 . C483 . H4831 . 94.354 no
C484 . C483 . H4831 . 130.425 no
C485 . C483 . H4831 . 111.646 no
O551 . C552 . C553 . 108.1(2) yes
O551 . C552 . H5521 . 110.159 no
C553 . C552 . H5521 . 110.054 no
O551 . C552 . H5522 . 110.078 no
C553 . C552 . H5522 . 109.726 no
H5521 . C552 . H5522 . 108.721 no
C552 . C553 . C554 . 111.6(3) yes
C552 . C553 . H5531 . 108.862 no
C554 . C553 . H5531 . 109.472 no
C552 . C553 . H5532 . 109.210 no
C554 . C553 . H5532 . 109.860 no
H5531 . C553 . H5532 . 107.715 no
C553 . C554 . H5541 . 110.684 no
C553 . C554 . H5542 . 110.061 no
H5541 . C554 . H5542 . 108.875 no
C553 . C554 . H5543 . 109.733 no
H5541 . C554 . H5543 . 108.716 no
H5542 . C554 . H5543 . 108.731 no
O561 . C562 . C563 . 108.3(2) yes
O561 . C562 . H5621 . 109.743 no
C563 . C562 . H5621 . 110.296 no
O561 . C562 . H5622 . 110.219 no
C563 . C562 . H5622 . 109.815 no
H5621 . C562 . H5622 . 108.417 no
C562 . C563 . C564 . 112.9(3) yes
C562 . C563 . H5631 . 108.629 no
C564 . C563 . H5631 . 108.808 no
C562 . C563 . H5632 . 109.297 no
C564 . C563 . H5632 . 109.057 no
H5631 . C563 . H5632 . 108.027 no
C563 . C564 . H5641 . 111.310 no
C563 . C564 . H5642 . 110.293 no
H5641 . C564 . H5642 . 108.505 no
C563 . C564 . H5643 . 110.134 no
H5641 . C564 . H5643 . 108.528 no
H5642 . C564 . H5643 . 107.982 no
O581 . C582 . C583 . 108.1(2) yes
O581 . C582 . H5821 . 110.057 no
C583 . C582 . H5821 . 109.757 no
O581 . C582 . H5822 . 109.783 no
C583 . C582 . H5822 . 110.466 no
H5821 . C582 . H5822 . 108.631 no
C582 . C583 . C584 . 114.1(2) yes
C582 . C583 . H5831 . 108.736 no
C584 . C583 . H5831 . 108.644 no
C582 . C583 . H5832 . 108.309 no
C584 . C583 . H5832 . 108.846 no
H5831 . C583 . H5832 . 108.074 no
C583 . C584 . H5841 . 111.273 no
C583 . C584 . H5842 . 110.233 no
H5841 . C584 . H5842 . 109.002 no
C583 . C584 . H5843 . 109.865 no
H5841 . C584 . H5843 . 108.458 no
H5842 . C584 . H5843 . 107.929 no
O651 . C652 . C653 . 109.1(2) yes
O651 . C652 . H6521 . 109.663 no
C653 . C652 . H6521 . 109.696 no
O651 . C652 . H6522 . 110.146 no
C653 . C652 . H6522 . 110.065 no
H6521 . C652 . H6522 . 108.190 no
C652 . C653 . C654 . 112.5(2) yes
C652 . C653 . H6531 . 108.641 no
C654 . C653 . H6531 . 109.449 no
C652 . C653 . H6532 . 108.325 no
C654 . C653 . H6532 . 109.184 no
H6531 . C653 . H6532 . 108.673 no
C653 . C654 . H6541 . 110.524 no
C653 . C654 . H6542 . 109.809 no
H6541 . C654 . H6542 . 108.609 no
C653 . C654 . H6543 . 110.215 no
H6541 . C654 . H6543 . 109.146 no
H6542 . C654 . H6543 . 108.491 no
O661 . C662 . C663 . 108.1(2) yes
O661 . C662 . H6621 . 110.471 no
C663 . C662 . H6621 . 109.965 no
O661 . C662 . H6622 . 110.412 no
C663 . C662 . H6622 . 109.816 no
H6621 . C662 . H6622 . 108.030 no
C662 . C663 . C664 . 111.0(2) yes
C662 . C663 . H6631 . 109.021 no
C664 . C663 . H6631 . 109.269 no
C662 . C663 . H6632 . 109.656 no
C664 . C663 . H6632 . 109.468 no
H6631 . C663 . H6632 . 108.425 no
C663 . C664 . H6641 . 111.673 no
C663 . C664 . H6642 . 109.722 no
H6641 . C664 . H6642 . 108.863 no
C663 . C664 . H6643 . 109.798 no
H6641 . C664 . H6643 . 109.364 no
H6642 . C664 . H6643 . 107.315 no
C682 . C683 . C684 . 104.5(3) yes
C682 . C683 . C685 . 37.7(4) yes
C684 . C683 . C685 . 68.0(4) yes
C682 . C683 . C686 . 76.8(4) yes
C684 . C683 . C686 . 159.6(5) yes
C685 . C683 . C686 . 114.2(6) yes
C483 . C484 . H4841 . 110.304 no
C483 . C484 . H4842 . 110.043 no
H4841 . C484 . H4842 . 108.979 no
C483 . C484 . H4843 . 109.601 no
H4841 . C484 . H4843 . 109.133 no
H4842 . C484 . H4843 . 108.752 no
C483 . C485 . H4851 . 110.606 no
C483 . C485 . H4852 . 109.269 no
H4851 . C485 . H4852 . 109.593 no
C483 . C485 . H4853 . 109.135 no
H4851 . C485 . H4853 . 109.652 no
H4852 . C485 . H4853 . 108.551 no
C683 . C682 . O681 . 108.8(3) yes
C683 . C682 . H6821 . 110.719 no
O681 . C682 . H6821 . 110.116 no
C683 . C682 . H6822 . 110.016 no
O681 . C682 . H6822 . 109.665 no
H6821 . C682 . H6822 . 107.517 no
C683 . C682 . H6852 . 90.805 no
O681 . C682 . H6852 . 114.006 no
H6821 . C682 . H6852 . 20.597 no
H6822 . C682 . H6852 . 121.450 no
C683 . C684 . H6841 . 110.170 no
C683 . C684 . H6842 . 110.108 no
H6841 . C684 . H6842 . 109.423 no
C683 . C684 . H6843 . 109.348 no
H6841 . C684 . H6843 . 108.726 no
H6842 . C684 . H6843 . 109.039 no
C683 . C684 . H6851 . 82.077 no
H6841 . C684 . H6851 . 159.190 no
H6842 . C684 . H6851 . 80.326 no
H6843 . C684 . H6851 . 50.518 no
O681 . C685 . C683 . 118.0(6) yes
O681 . C685 . H6821 . 91.257 no
C683 . C685 . H6821 . 111.635 no
O681 . C685 . H6851 . 110.318 no
C683 . C685 . H6851 . 109.868 no
H6821 . C685 . H6851 . 114.883 no
O681 . C685 . H6852 . 105.862 no
C683 . C685 . H6852 . 105.148 no
H6821 . C685 . H6852 . 14.722 no
H6851 . C685 . H6852 . 106.902 no
C683 . C686 . H6861 . 110.592 no
C683 . C686 . H6862 . 108.759 no
H6861 . C686 . H6862 . 107.734 no
C683 . C686 . H6863 . 110.565 no
H6861 . C686 . H6863 . 110.663 no
H6862 . C686 . H6863 . 108.437 no
C682 . H6821 . C685 . 47.966 no
C682 . H6821 . H6852 . 84.143 no
C685 . H6821 . H6852 . 46.889 no
C685 . H6851 . C684 . 98.629 no
C685 . H6852 . C682 . 54.427 no
C685 . H6852 . H6821 . 118.389 no
C682 . H6852 . H6821 . 75.259 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
S12 . C11 . 1.775(2) yes
S12 . C13 . 1.769(2) yes
S18 . C17 . 1.789(2) yes
S18 . C19 . 1.780(2) yes
S22 . C21 . 1.788(3) yes
S22 . C23 . 1.783(2) yes
S28 . C27 . 1.787(2) yes
S28 . C29 . 1.781(2) yes
S32 . C31 . 1.774(2) yes
S32 . C33 . 1.767(2) yes
S38 . C37 . 1.788(2) yes
S38 . C39 . 1.776(2) yes
S42 . C41 . 1.784(3) yes
S42 . C43 . 1.775(3) yes
S48 . C47 . 1.784(2) yes
S48 . C49 . 1.773(2) yes
S114 . C113 . 1.783(2) yes
S114 . C115 . 1.786(2) yes
S120 . C119 . 1.780(2) yes
S120 . C121 . 1.778(2) yes
S214 . C213 . 1.780(2) yes
S214 . C215 . 1.794(2) yes
S220 . C219 . 1.784(3) yes
S220 . C221 . 1.776(3) yes
S314 . C313 . 1.784(2) yes
S314 . C315 . 1.782(2) yes
S320 . C319 . 1.780(2) yes
S320 . C321 . 1.779(2) yes
S414 . C413 . 1.777(2) yes
S414 . C415 . 1.790(2) yes
S420 . C419 . 1.780(2) yes
S420 . C421 . 1.777(3) yes
O351 . C125 . 1.376(3) yes
O351 . C352 . 1.443(3) yes
O361 . C126 . 1.371(3) yes
O361 . C362 . 1.437(3) yes
O371 . C127 . 1.350(3) yes
O371 . H74 . 0.937 no
O381 . C128 . 1.376(3) yes
O381 . C382 . 1.460(3) yes
O451 . C225 . 1.374(3) yes
O451 . C452 . 1.444(3) yes
O461 . C226 . 1.375(3) yes
O461 . C462 . 1.450(3) yes
O471 . C227 . 1.348(3) yes
O471 . H100 . 0.910 no
O481 . C228 . 1.367(3) yes
O481 . C482 . 1.445(3) yes
O551 . C325 . 1.367(3) yes
O551 . C552 . 1.445(3) yes
O561 . C326 . 1.375(3) yes
O561 . C562 . 1.443(3) yes
O571 . C327 . 1.341(3) yes
O571 . H75 . 0.920 no
O581 . C328 . 1.383(3) yes
O581 . C582 . 1.455(3) yes
O651 . C425 . 1.372(3) yes
O651 . C652 . 1.456(3) yes
O661 . C426 . 1.385(3) yes
O661 . C662 . 1.449(3) yes
O671 . C427 . 1.348(3) yes
O671 . H68 . 0.936 no
O681 . C428 . 1.361(3) yes
O681 . C682 . 1.378(5) yes
O681 . C685 . 1.475(7) yes
C11 . C124 . 1.398(3) yes
C11 . C125 . 1.396(3) yes
C13 . C14 . 1.396(3) yes
C13 . C128 . 1.399(3) yes
C14 . C15 . 1.389(4) yes
C14 . H141 . 1.010 no
C15 . C16 . 1.382(4) yes
C15 . H151 . 1.007 no
C16 . C17 . 1.388(3) yes
C16 . H161 . 1.012 no
C17 . C128 . 1.404(3) yes
C19 . C110 . 1.396(3) yes
C19 . C127 . 1.401(3) yes
C21 . C224 . 1.388(4) yes
C21 . C225 . 1.404(3) yes
C23 . C24 . 1.387(4) yes
C23 . C228 . 1.402(3) yes
C24 . C25 . 1.389(4) yes
C24 . H241 . 1.009 no
C25 . C26 . 1.388(4) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.390(4) yes
C26 . H261 . 1.012 no
C27 . C228 . 1.401(3) yes
C29 . C210 . 1.391(3) yes
C29 . C227 . 1.409(3) yes
C31 . C324 . 1.398(3) yes
C31 . C325 . 1.404(3) yes
C33 . C34 . 1.400(3) yes
C33 . C328 . 1.398(3) yes
C34 . C35 . 1.383(3) yes
C34 . H341 . 1.009 no
C35 . C36 . 1.387(3) yes
C35 . H351 . 1.007 no
C36 . C37 . 1.389(3) yes
C36 . H361 . 1.013 no
C37 . C328 . 1.399(3) yes
C39 . C310 . 1.394(3) yes
C39 . C327 . 1.407(3) yes
C41 . C424 . 1.390(4) yes
C41 . C425 . 1.404(4) yes
C43 . C44 . 1.387(4) yes
C43 . C428 . 1.408(3) yes
C44 . C45 . 1.376(5) yes
C44 . H441 . 1.007 no
C45 . C46 . 1.387(4) yes
C45 . H451 . 1.010 no
C46 . C47 . 1.398(4) yes
C46 . H461 . 1.012 no
C47 . C428 . 1.401(3) yes
C49 . C410 . 1.391(3) yes
C49 . C427 . 1.407(3) yes
C110 . C111 . 1.388(4) yes
C110 . H1101 . 1.010 no
C111 . C112 . 1.387(4) yes
C111 . H1111 . 1.010 no
C112 . C113 . 1.397(3) yes
C112 . H1121 . 1.013 no
C113 . C127 . 1.399(3) yes
C115 . C116 . 1.394(3) yes
C115 . C126 . 1.391(3) yes
C116 . C117 . 1.380(4) yes
C116 . H1161 . 1.011 no
C117 . C118 . 1.391(4) yes
C117 . H1171 . 1.002 no
C118 . C119 . 1.387(3) yes
C118 . H1181 . 1.013 no
C119 . C126 . 1.411(3) yes
C121 . C122 . 1.402(3) yes
C121 . C125 . 1.406(3) yes
C122 . C123 . 1.383(4) yes
C122 . H1221 . 1.012 no
C123 . C124 . 1.381(4) yes
C123 . H1231 . 1.013 no
C124 . H1241 . 1.016 no
C210 . C211 . 1.382(4) yes
C210 . H2101 . 1.006 no
C211 . C212 . 1.385(4) yes
C211 . H2111 . 1.011 no
C212 . C213 . 1.382(3) yes
C212 . H2121 . 1.010 no
C213 . C227 . 1.405(3) yes
C215 . C216 . 1.389(4) yes
C215 . C226 . 1.397(3) yes
C216 . C217 . 1.398(4) yes
C216 . H2161 . 1.009 no
C217 . C218 . 1.392(4) yes
C217 . H2171 . 1.009 no
C218 . C219 . 1.389(4) yes
C218 . H2181 . 1.007 no
C219 . C226 . 1.402(3) yes
C221 . C222 . 1.404(4) yes
C221 . C225 . 1.388(3) yes
C222 . C223 . 1.379(4) yes
C222 . H2221 . 1.012 no
C223 . C224 . 1.384(4) yes
C223 . H2231 . 1.013 no
C224 . H2241 . 1.010 no
C310 . C311 . 1.389(4) yes
C310 . H3101 . 1.005 no
C311 . C312 . 1.385(4) yes
C311 . H3111 . 1.008 no
C312 . C313 . 1.392(3) yes
C312 . H3121 . 1.009 no
C313 . C327 . 1.408(3) yes
C315 . C316 . 1.393(3) yes
C315 . C326 . 1.395(3) yes
C316 . C317 . 1.389(4) yes
C316 . H3161 . 1.008 no
C317 . C318 . 1.390(4) yes
C317 . H3171 . 1.009 no
C318 . C319 . 1.390(3) yes
C318 . H3181 . 1.012 no
C319 . C326 . 1.404(3) yes
C321 . C322 . 1.397(3) yes
C321 . C325 . 1.401(3) yes
C322 . C323 . 1.387(4) yes
C322 . H3221 . 1.013 no
C323 . C324 . 1.391(3) yes
C323 . H3231 . 1.007 no
C324 . H3241 . 1.009 no
C352 . C353 . 1.508(4) yes
C352 . H3521 . 1.004 no
C352 . H3522 . 1.008 no
C353 . C354 . 1.521(5) yes
C353 . H3531 . 1.011 no
C353 . H3532 . 1.008 no
C354 . H3541 . 1.007 no
C354 . H3542 . 1.013 no
C354 . H3543 . 0.999 no
C362 . C363 . 1.509(4) yes
C362 . H3621 . 1.016 no
C362 . H3622 . 1.003 no
C363 . C364 . 1.512(5) yes
C363 . H3631 . 1.006 no
C363 . H3632 . 1.009 no
C364 . H3641 . 0.994 no
C364 . H3642 . 1.016 no
C364 . H3643 . 1.016 no
C382 . C383 . 1.506(4) yes
C382 . H3821 . 1.007 no
C382 . H3822 . 1.012 no
C383 . C384 . 1.511(4) yes
C383 . H3831 . 1.008 no
C383 . H3832 . 1.014 no
C384 . H3841 . 1.000 no
C384 . H3842 . 1.005 no
C384 . H3843 . 1.008 no
C410 . C411 . 1.386(4) yes
C410 . H4101 . 1.012 no
C411 . C412 . 1.391(4) yes
C411 . H4111 . 1.008 no
C412 . C413 . 1.396(3) yes
C412 . H4121 . 1.007 no
C413 . C427 . 1.407(3) yes
C415 . C416 . 1.397(3) yes
C415 . C426 . 1.396(3) yes
C416 . C417 . 1.383(3) yes
C416 . H4161 . 1.005 no
C417 . C418 . 1.387(4) yes
C417 . H4171 . 1.013 no
C418 . C419 . 1.395(3) yes
C418 . H4181 . 1.011 no
C419 . C426 . 1.405(3) yes
C421 . C422 . 1.400(4) yes
C421 . C425 . 1.401(3) yes
C422 . C423 . 1.390(5) yes
C422 . H4221 . 1.015 no
C423 . C424 . 1.380(5) yes
C423 . H4231 . 1.009 no
C424 . H4241 . 1.015 no
C452 . C453 . 1.503(4) yes
C452 . H4521 . 1.010 no
C452 . H4522 . 1.005 no
C453 . C454 . 1.488(4) yes
C453 . H4531 . 0.998 no
C453 . H4532 . 1.026 no
C454 . H4541 . 1.001 no
C454 . H4542 . 1.004 no
C454 . H4543 . 1.005 no
C462 . C463 . 1.500(4) yes
C462 . H4621 . 1.011 no
C462 . H4622 . 1.004 no
C463 . C464 . 1.530(4) yes
C463 . H4631 . 1.003 no
C463 . H4632 . 1.011 no
C464 . H4641 . 1.000 no
C464 . H4642 . 1.009 no
C464 . H4643 . 1.009 no
C482 . C483 . 1.504(4) yes
C482 . H4821 . 1.003 no
C482 . H4822 . 1.015 no
C483 . C484 . 1.491(6) yes
C483 . C485 . 1.358(8) yes
C483 . H4831 . 1.007 no
C552 . C553 . 1.507(4) yes
C552 . H5521 . 1.004 no
C552 . H5522 . 1.005 no
C553 . C554 . 1.523(4) yes
C553 . H5531 . 1.014 no
C553 . H5532 . 1.008 no
C554 . H5541 . 1.004 no
C554 . H5542 . 1.004 no
C554 . H5543 . 1.006 no
C562 . C563 . 1.502(4) yes
C562 . H5621 . 1.010 no
C562 . H5622 . 1.003 no
C563 . C564 . 1.517(4) yes
C563 . H5631 . 1.011 no
C563 . H5632 . 1.007 no
C564 . H5641 . 1.003 no
C564 . H5642 . 1.010 no
C564 . H5643 . 1.009 no
C582 . C583 . 1.509(4) yes
C582 . H5821 . 1.004 no
C582 . H5822 . 1.007 no
C583 . C584 . 1.516(4) yes
C583 . H5831 . 1.008 no
C583 . H5832 . 1.009 no
C584 . H5841 . 1.000 no
C584 . H5842 . 1.006 no
C584 . H5843 . 1.013 no
C652 . C653 . 1.499(4) yes
C652 . H6521 . 1.011 no
C652 . H6522 . 1.005 no
C653 . C654 . 1.515(4) yes
C653 . H6531 . 1.005 no
C653 . H6532 . 1.005 no
C654 . H6541 . 1.001 no
C654 . H6542 . 1.010 no
C654 . H6543 . 1.003 no
C662 . C663 . 1.512(4) yes
C662 . H6621 . 1.009 no
C662 . H6622 . 1.009 no
C663 . C664 . 1.528(4) yes
C663 . H6631 . 1.010 no
C663 . H6632 . 1.003 no
C664 . H6641 . 0.991 no
C664 . H6642 . 1.017 no
C664 . H6643 . 1.011 no
C683 . C682 . 1.556(5) yes
C683 . C684 . 1.624(7) yes
C683 . C685 . 1.309(9) yes
C683 . C686 . 1.638(11) yes
C484 . H4841 . 1.001 no
C484 . H4842 . 1.005 no
C484 . H4843 . 1.004 no
C485 . H4851 . 0.992 no
C485 . H4852 . 1.006 no
C485 . H4853 . 1.005 no
C682 . H6821 . 1.007 no
C682 . H6822 . 1.018 no
C682 . H6852 . 1.036 no
C684 . H6841 . 1.002 no
C684 . H6842 . 0.998 no
C684 . H6843 . 1.007 no
C684 . H6851 . 1.202 no
C685 . H6821 . 1.268 no
C685 . H6851 . 0.980 no
C685 . H6852 . 1.052 no
C686 . H6861 . 0.997 no
C686 . H6862 . 1.025 no
C686 . H6863 . 0.988 no
H6821 . H6852 . 0.366 no
