#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/92/2229223.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229223
loop_
_publ_author_name
'Pojarová, Michaela'
'Dušek, Michal'
'Budka, Jan'
'Císařová, Ivana'
'Makrlík, Emanuel'
_publ_section_title
;
 5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-pentapropoxycalix[5]arene
 dichloromethane hemisolvate
;
_journal_coeditor_code           SJ5077
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o296
_journal_page_last               o297
_journal_paper_doi               10.1107/S1600536811000456
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C70 H100 O5, 0.5C H2 Cl2'
_chemical_formula_moiety         'C70 H100 O5, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C70.5 H101 Cl O5'
_chemical_formula_weight         1064.03
_chemical_name_systematic
;
5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-pentapropoxycalix[5]arene
dichloromethane hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.7460(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3740(2)
_cell_length_b                   23.9130(2)
_cell_length_c                   43.6550(5)
_cell_measurement_reflns_used    390743
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      1.00
_cell_volume                     12911.5(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'CRYSTALS (Betteridge et al., 2003) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.043
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            39073
_diffrn_reflns_theta_full        24.105
_diffrn_reflns_theta_max         24.105
_diffrn_reflns_theta_min         1.263
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.88
_refine_diff_density_min         -1.75
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         20282
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.0004450
_refine_ls_shift/su_mean         5.2493401
_refine_ls_structure_factor_coef Fsqd
_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:
 11.5 14.0 3.91
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1509
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                13395
_reflns_number_total             20282
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj5077.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C70.5 H101 Cl1 O5'
_cod_database_code               2229223
_cod_database_fobs_code          2229223
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_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_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.57648(17) 0.44344(8) 0.53618(5) 0.1149 Uani 1.0000 . .
Cl Cl2 0.75149(18) 0.42717(11) 0.49435(7) 0.1499 Uani 1.0000 . .
O O1 0.3168(2) 0.36142(11) 0.61877(6) 0.0385 Uani 1.0000 . .
O O2 0.4804(2) 0.27551(11) 0.70453(6) 0.0369 Uani 1.0000 . .
O O3 0.2037(2) 0.23598(12) 0.73657(7) 0.0465 Uani 1.0000 . .
O O4 -0.0814(2) 0.19447(12) 0.69175(7) 0.0446 Uani 1.0000 . .
O O5 0.0087(2) 0.31590(12) 0.62105(6) 0.0396 Uani 1.0000 . .
O O7 0.4990(2) 0.38058(11) 0.44291(6) 0.0350 Uani 1.0000 . .
O O8 0.44330(19) 0.26652(11) 0.50838(6) 0.0313 Uani 1.0000 . .
O O9 0.21648(19) 0.13254(11) 0.46283(6) 0.0317 Uani 1.0000 . .
O O10 0.2735(2) 0.18753(12) 0.38854(6) 0.0394 Uani 1.0000 . .
C C1 0.0976(3) 0.23706(17) 0.59817(9) 0.0331 Uani 1.0000 . .
C C2 0.1905(3) 0.27406(17) 0.58846(9) 0.0354 Uani 1.0000 . .
C C3 0.2992(3) 0.26365(17) 0.60504(9) 0.0327 Uani 1.0000 . .
C C4 0.3457(3) 0.21050(17) 0.60532(9) 0.0344 Uani 1.0000 . .
C C5 0.4462(3) 0.19915(17) 0.61923(9) 0.0343 Uani 1.0000 . .
C C6 0.4981(3) 0.24336(17) 0.63415(9) 0.0336 Uani 1.0000 . .
C C7 0.4556(3) 0.29704(16) 0.63505(9) 0.0324 Uani 1.0000 . .
C C8 0.5175(3) 0.34373(17) 0.65123(9) 0.0369 Uani 1.0000 . .
C C9 0.4690(3) 0.36604(16) 0.68048(9) 0.0321 Uani 1.0000 . .
C C10 0.4440(3) 0.42264(17) 0.68304(9) 0.0366 Uani 1.0000 . .
C C11 0.3998(3) 0.44602(17) 0.70921(9) 0.0366 Uani 1.0000 . .
C C12 0.3743(3) 0.40857(17) 0.73253(9) 0.0367 Uani 1.0000 . .
C C13 0.3977(3) 0.35146(17) 0.73122(9) 0.0331 Uani 1.0000 . .
C C14 0.3679(3) 0.31298(18) 0.75739(9) 0.0368 Uani 1.0000 . .
C C15 0.2511(3) 0.31707(17) 0.76683(9) 0.0349 Uani 1.0000 . .
C C16 0.2218(3) 0.35663(19) 0.78843(9) 0.0410 Uani 1.0000 . .
C C17 0.1162(3) 0.36135(19) 0.79821(9) 0.0421 Uani 1.0000 . .
C C18 0.0403(3) 0.32465(19) 0.78536(9) 0.0422 Uani 1.0000 . .
C C19 0.0651(3) 0.28482(18) 0.76340(10) 0.0379 Uani 1.0000 . .
C C20 -0.0241(3) 0.24950(19) 0.74867(10) 0.0442 Uani 1.0000 . .
C C21 -0.0819(3) 0.27921(17) 0.72163(10) 0.0368 Uani 1.0000 . .
C C22 -0.1100(3) 0.33538(17) 0.72356(10) 0.0390 Uani 1.0000 . .
C C23 -0.1610(3) 0.36469(18) 0.69960(9) 0.0363 Uani 1.0000 . .
C C24 -0.1785(3) 0.33557(17) 0.67210(9) 0.0355 Uani 1.0000 . .
C C25 -0.1519(3) 0.27880(18) 0.66909(10) 0.0376 Uani 1.0000 . .
C C26 -0.1724(3) 0.2503(2) 0.63880(10) 0.0442 Uani 1.0000 . .
C C27 -0.0753(3) 0.22581(18) 0.62280(9) 0.0366 Uani 1.0000 . .
C C28 -0.0759(3) 0.17028(18) 0.61437(9) 0.0382 Uani 1.0000 . .
C C29 0.0059(3) 0.14613(18) 0.59739(9) 0.0382 Uani 1.0000 . .
C C30 0.0907(3) 0.18102(17) 0.58940(9) 0.0355 Uani 1.0000 . .
C C31 0.3570(3) 0.30688(16) 0.61932(9) 0.0313 Uani 1.0000 . .
C C32 0.4498(3) 0.33161(16) 0.70573(9) 0.0331 Uani 1.0000 . .
C C33 0.1723(3) 0.28035(17) 0.75489(9) 0.0356 Uani 1.0000 . .
C C34 -0.1069(3) 0.25127(17) 0.69434(10) 0.0373 Uani 1.0000 . .
C C35 0.0118(3) 0.25910(17) 0.61450(9) 0.0345 Uani 1.0000 . .
C C39 0.5932(3) 0.2661(2) 0.71254(11) 0.0482 Uani 1.0000 . .
C C40 0.6153(4) 0.2544(2) 0.74556(11) 0.0555 Uani 1.0000 . .
C C41 0.5689(5) 0.1992(2) 0.75635(14) 0.0754 Uani 1.0000 . .
C C42 0.2004(4) 0.2471(2) 0.70448(10) 0.0486 Uani 1.0000 . .
C C43 0.2555(6) 0.2000(3) 0.68780(14) 0.0846 Uani 1.0000 . .
C C44 0.2068(7) 0.1459(3) 0.6895(2) 0.1284 Uani 1.0000 . .
C C45 -0.1665(4) 0.1582(2) 0.70146(14) 0.0657 Uani 1.0000 . .
C C46 -0.1239(5) 0.0991(2) 0.70335(16) 0.0791 Uani 1.0000 . .
C C47 -0.0469(6) 0.0912(3) 0.73034(18) 0.1052 Uani 1.0000 . .
C C48 0.0753(3) 0.33122(17) 0.64732(10) 0.0390 Uani 1.0000 . .
C C49 0.0738(4) 0.39336(19) 0.65105(11) 0.0499 Uani 1.0000 . .
C C50 0.1414(4) 0.4096(3) 0.67903(15) 0.0842 Uani 1.0000 . .
C C51 0.5002(3) 0.14147(18) 0.61738(11) 0.0440 Uani 1.0000 . .
C C52 0.4236(4) 0.09687(19) 0.60426(13) 0.0609 Uani 1.0000 . .
C C53 0.5965(4) 0.1456(2) 0.59599(13) 0.0665 Uani 1.0000 . .
C C54 0.5408(5) 0.1230(2) 0.64941(12) 0.0711 Uani 1.0000 . .
C C55 0.3829(4) 0.50901(18) 0.71227(11) 0.0441 Uani 1.0000 . .
C C56 0.4919(5) 0.5358(2) 0.7190(2) 0.1149 Uani 1.0000 . .
C C57 0.3044(5) 0.5239(2) 0.73684(14) 0.0875 Uani 1.0000 . .
C C58 0.3378(6) 0.5344(2) 0.68244(13) 0.0828 Uani 1.0000 . .
C C59 0.0816(4) 0.4055(2) 0.82133(10) 0.0552 Uani 1.0000 . .
C C60 0.1754(5) 0.4432(3) 0.83163(14) 0.0818 Uani 1.0000 . .
C C61 0.0371(6) 0.3769(3) 0.84946(12) 0.0914 Uani 1.0000 . .
C C62 -0.0046(4) 0.4437(2) 0.80613(12) 0.0727 Uani 1.0000 . .
C C63 -0.1956(3) 0.42560(18) 0.70422(10) 0.0396 Uani 1.0000 . .
C C64 -0.0977(4) 0.46152(19) 0.71482(12) 0.0556 Uani 1.0000 . .
C C65 -0.2798(4) 0.4267(2) 0.72898(11) 0.0547 Uani 1.0000 . .
C C66 -0.2449(4) 0.45182(19) 0.67507(10) 0.0477 Uani 1.0000 . .
C C71 0.6226(5) 0.4543(3) 0.49944(17) 0.0921 Uani 1.0000 . .
C C72 0.4129(3) 0.18398(17) 0.35096(9) 0.0337 Uani 1.0000 . .
C C73 0.3859(3) 0.24204(16) 0.33889(9) 0.0360 Uani 1.0000 . .
C C74 0.4649(3) 0.28711(16) 0.35017(9) 0.0331 Uani 1.0000 . .
C C75 0.5754(3) 0.27735(18) 0.35251(9) 0.0368 Uani 1.0000 . .
C C76 0.6493(3) 0.31754(18) 0.36326(9) 0.0366 Uani 1.0000 . .
C C77 0.6063(3) 0.36744(18) 0.37403(9) 0.0386 Uani 1.0000 . .
C C78 0.4954(3) 0.37921(16) 0.37216(9) 0.0325 Uani 1.0000 . .
C C79 0.4527(3) 0.43374(17) 0.38472(10) 0.0401 Uani 1.0000 . .
C C80 0.3719(3) 0.43022(16) 0.41026(9) 0.0329 Uani 1.0000 . .
C C81 0.2732(3) 0.45755(16) 0.40702(10) 0.0377 Uani 1.0000 . .
C C82 0.1998(3) 0.46128(16) 0.43037(9) 0.0350 Uani 1.0000 . .
C C83 0.2274(3) 0.43444(16) 0.45753(10) 0.0353 Uani 1.0000 . .
C C84 0.3232(3) 0.40413(16) 0.46212(9) 0.0305 Uani 1.0000 . .
C C85 0.3493(3) 0.37538(16) 0.49267(9) 0.0335 Uani 1.0000 . .
C C86 0.2831(3) 0.32317(16) 0.49943(8) 0.0287 Uani 1.0000 . .
C C87 0.1695(3) 0.32567(16) 0.49931(9) 0.0318 Uani 1.0000 . .
C C88 0.1048(3) 0.27963(16) 0.50487(9) 0.0308 Uani 1.0000 . .
C C89 0.1560(3) 0.22889(16) 0.51008(8) 0.0308 Uani 1.0000 . .
C C90 0.2691(3) 0.22374(16) 0.51103(8) 0.0285 Uani 1.0000 . .
C C91 0.3210(3) 0.16770(16) 0.51910(9) 0.0314 Uani 1.0000 . .
C C92 0.3798(3) 0.13757(15) 0.49404(9) 0.0292 Uani 1.0000 . .
C C93 0.4877(3) 0.12282(16) 0.49839(9) 0.0328 Uani 1.0000 . .
C C94 0.5442(3) 0.09268(16) 0.47680(10) 0.0342 Uani 1.0000 . .
C C95 0.4904(3) 0.08084(16) 0.44912(10) 0.0350 Uani 1.0000 . .
C C96 0.3819(3) 0.09491(16) 0.44346(9) 0.0335 Uani 1.0000 . .
C C97 0.3278(3) 0.08105(17) 0.41269(9) 0.0375 Uani 1.0000 . .
C C98 0.3863(3) 0.10652(17) 0.38593(9) 0.0352 Uani 1.0000 . .
C C99 0.4666(3) 0.07706(18) 0.37127(9) 0.0394 Uani 1.0000 . .
C C100 0.5235(3) 0.09963(18) 0.34715(9) 0.0386 Uani 1.0000 . .
C C101 0.4935(3) 0.15263(17) 0.33717(9) 0.0364 Uani 1.0000 . .
C C102 0.4273(3) 0.33965(17) 0.35875(9) 0.0338 Uani 1.0000 . .
C C103 0.3960(3) 0.40346(16) 0.43806(9) 0.0314 Uani 1.0000 . .
C C104 0.3314(3) 0.27171(16) 0.50648(8) 0.0300 Uani 1.0000 . .
C C105 0.3270(3) 0.12129(15) 0.46665(9) 0.0295 Uani 1.0000 . .
C C106 0.3597(3) 0.16010(17) 0.37535(9) 0.0340 Uani 1.0000 . .
C C110 0.5036(3) 0.32053(16) 0.43991(9) 0.0331 Uani 1.0000 . .
C C111 0.6159(3) 0.30165(18) 0.44939(10) 0.0429 Uani 1.0000 . .
C C112 0.6232(4) 0.2383(2) 0.44767(13) 0.0632 Uani 1.0000 . .
C C113 0.4892(3) 0.28464(18) 0.53762(9) 0.0356 Uani 1.0000 . .
C C114 0.6099(3) 0.2761(2) 0.53786(10) 0.0507 Uani 1.0000 . .
C C115 0.6632(3) 0.2964(2) 0.56753(10) 0.0601 Uani 1.0000 . .
C C116 0.1508(3) 0.08509(18) 0.46990(10) 0.0382 Uani 1.0000 . .
C C117 0.0337(3) 0.1005(2) 0.46478(10) 0.0458 Uani 1.0000 . .
C C118 0.0045(4) 0.1146(2) 0.43170(12) 0.0660 Uani 1.0000 . .
C C119 0.3045(3) 0.23067(17) 0.41036(9) 0.0374 Uani 1.0000 . .
C C120 0.2040(3) 0.25435(18) 0.42402(10) 0.0411 Uani 1.0000 . .
C C121 0.1302(4) 0.2835(2) 0.40130(11) 0.0589 Uani 1.0000 . .
C C122 0.7708(3) 0.30570(19) 0.36255(11) 0.0442 Uani 1.0000 . .
C C123 0.8015(4) 0.2962(2) 0.32900(12) 0.0616 Uani 1.0000 . .
C C124 0.8383(4) 0.3538(2) 0.37563(13) 0.0609 Uani 1.0000 . .
C C125 0.7994(4) 0.2530(2) 0.38076(12) 0.0546 Uani 1.0000 . .
C C126 0.0947(3) 0.49451(18) 0.42547(11) 0.0438 Uani 1.0000 . .
C C127 0.1222(4) 0.55546(18) 0.41810(11) 0.0509 Uani 1.0000 . .
C C128 0.0246(4) 0.4942(2) 0.45379(12) 0.0617 Uani 1.0000 . .
C C129 0.0298(4) 0.4691(2) 0.39812(13) 0.0670 Uani 1.0000 . .
C C130 -0.0185(3) 0.28697(17) 0.50565(10) 0.0370 Uani 1.0000 . .
C C131 -0.0611(3) 0.3027(2) 0.47376(11) 0.0600 Uani 1.0000 . .
C C132 -0.0454(3) 0.33372(19) 0.52823(11) 0.0509 Uani 1.0000 . .
C C133 -0.0763(3) 0.23437(19) 0.51616(12) 0.0532 Uani 1.0000 . .
C C134 0.6598(3) 0.07164(18) 0.48388(12) 0.0484 Uani 1.0000 . .
C C135 0.6575(6) 0.0370(3) 0.51548(18) 0.0476 Uani 0.5901 1 1
C C136 0.7090(7) 0.0358(4) 0.4610(2) 0.0596 Uani 0.5901 1 1
C C137 0.7350(6) 0.1218(3) 0.4924(2) 0.0517 Uani 0.5901 1 1
C C335 0.6565(11) 0.0080(5) 0.4800(4) 0.0955 Uani 0.4099 1 2
C C336 0.7242(10) 0.0847(8) 0.4528(3) 0.0975 Uani 0.4099 1 2
C C337 0.7146(12) 0.0991(9) 0.5083(4) 0.1125 Uani 0.4099 1 2
O O6 0.3176(2) 0.35209(12) 0.35529(7) 0.0415 Uani 1.0000 . .
C C107 0.2872(16) 0.3702(12) 0.3248(4) 0.1249 Uani 0.5027 2 1
C C108 0.1665(15) 0.3862(7) 0.3215(5) 0.1379 Uani 0.5027 2 1
C C109 0.1217(16) 0.3326(7) 0.3150(4) 0.1466 Uani 0.5027 2 1
C C207 0.2826(8) 0.3635(7) 0.3245(3) 0.0407 Uani 0.4973 2 2
C C208 0.1594(8) 0.3581(5) 0.3250(3) 0.0586 Uani 0.4973 2 2
C C209 0.1099(9) 0.3696(4) 0.2938(2) 0.0636 Uani 0.4973 2 2
C C138 0.6146(8) 0.0672(3) 0.33234(19) 0.0577 Uani 0.8535 3 1
C C139 0.5640(7) 0.0173(3) 0.3152(2) 0.1007 Uani 0.8535 3 1
C C140 0.6942(6) 0.0454(4) 0.35689(16) 0.0883 Uani 0.8535 3 1
C C141 0.6763(7) 0.1023(4) 0.30980(17) 0.0876 Uani 0.8535 3 1
C C338 0.609(3) 0.0655(14) 0.3296(8) 0.0460 Uani 0.1465 3 2
C C339 0.559(2) 0.0436(12) 0.2993(5) 0.0399 Uani 0.1465 3 2
C C340 0.648(3) 0.0148(12) 0.3481(6) 0.0422 Uani 0.1465 3 2
C C341 0.703(3) 0.1045(14) 0.3230(7) 0.0439 Uani 0.1465 3 2
C C67 0.0038(8) 0.0843(7) 0.5877(3) 0.0350 Uani 0.5917 4 2
C C68 -0.0996(8) 0.0536(5) 0.5973(2) 0.0529 Uani 0.5917 4 2
C C69 0.0100(8) 0.0801(4) 0.5524(2) 0.0561 Uani 0.5917 4 2
C C70 0.1009(8) 0.0532(5) 0.6022(3) 0.0657 Uani 0.5917 4 2
C C267 0.0053(17) 0.0842(12) 0.5897(5) 0.0650 Uani 0.4083 4 1
C C268 -0.1104(14) 0.0634(8) 0.5840(4) 0.0805 Uani 0.4083 4 1
C C269 0.0613(15) 0.0728(7) 0.5598(4) 0.0850 Uani 0.4083 4 1
C C270 0.0613(16) 0.0525(7) 0.6163(4) 0.0847 Uani 0.4083 4 1
C C36 0.3429(9) 0.3941(3) 0.59245(19) 0.0423 Uani 0.7372 5 1
C C37 0.2926(7) 0.4505(3) 0.59579(18) 0.0539 Uani 0.7372 5 1
C C38 0.3076(6) 0.4872(3) 0.56818(15) 0.0600 Uani 0.7372 5 1
C C236 0.326(3) 0.3806(10) 0.5872(5) 0.0432 Uani 0.2628 5 2
C C237 0.2568(16) 0.4308(7) 0.5791(4) 0.0514 Uani 0.2628 5 2
C C238 0.281(2) 0.4777(8) 0.6015(5) 0.0620 Uani 0.2628 5 2
H H21 0.1701 0.3148 0.5916 0.0471 Uiso 1.0000 . .
H H22 0.2013 0.2685 0.5659 0.0474 Uiso 1.0000 . .
H H41 0.3062 0.1796 0.5959 0.0466 Uiso 1.0000 . .
H H61 0.5684 0.2370 0.6444 0.0453 Uiso 1.0000 . .
H H81 0.5922 0.3297 0.6567 0.0501 Uiso 1.0000 . .
H H82 0.5233 0.3760 0.6366 0.0500 Uiso 1.0000 . .
H H101 0.4579 0.4474 0.6656 0.0494 Uiso 1.0000 . .
H H121 0.3373 0.4227 0.7508 0.0494 Uiso 1.0000 . .
H H141 0.4159 0.3227 0.7756 0.0502 Uiso 1.0000 . .
H H142 0.3839 0.2733 0.7511 0.0504 Uiso 1.0000 . .
H H161 0.2777 0.3824 0.7968 0.0556 Uiso 1.0000 . .
H H181 -0.0346 0.3264 0.7922 0.0551 Uiso 1.0000 . .
H H202 -0.0793 0.2406 0.7643 0.0595 Uiso 1.0000 . .
H H201 0.0074 0.2130 0.7414 0.0594 Uiso 1.0000 . .
H H221 -0.0943 0.3554 0.7430 0.0529 Uiso 1.0000 . .
H H241 -0.2099 0.3556 0.6540 0.0495 Uiso 1.0000 . .
H H261 -0.2229 0.2180 0.6423 0.0594 Uiso 1.0000 . .
H H262 -0.2087 0.2777 0.6249 0.0592 Uiso 1.0000 . .
H H281 -0.1373 0.1466 0.6205 0.0522 Uiso 1.0000 . .
H H301 0.1482 0.1654 0.5774 0.0465 Uiso 1.0000 . .
H H392 0.6374 0.3003 0.7063 0.0611 Uiso 1.0000 . .
H H391 0.6167 0.2328 0.7004 0.0615 Uiso 1.0000 . .
H H401 0.5827 0.2860 0.7577 0.0734 Uiso 1.0000 . .
H H402 0.6967 0.2540 0.7498 0.0733 Uiso 1.0000 . .
H H413 0.5874 0.1926 0.7782 0.1181 Uiso 1.0000 . .
H H412 0.4901 0.1984 0.7530 0.1179 Uiso 1.0000 . .
H H411 0.6004 0.1682 0.7440 0.1183 Uiso 1.0000 . .
H H422 0.2395 0.2851 0.7013 0.0648 Uiso 1.0000 . .
H H421 0.1233 0.2516 0.6966 0.0644 Uiso 1.0000 . .
H H431 0.3335 0.1954 0.6964 0.1075 Uiso 1.0000 . .
H H432 0.2590 0.2093 0.6647 0.1077 Uiso 1.0000 . .
H H441 0.2456 0.1187 0.6768 0.1933 Uiso 1.0000 . .
H H443 0.2154 0.1339 0.7120 0.1936 Uiso 1.0000 . .
H H442 0.1308 0.1489 0.6836 0.1932 Uiso 1.0000 . .
H H451 -0.1949 0.1702 0.7221 0.0873 Uiso 1.0000 . .
H H452 -0.2289 0.1603 0.6859 0.0874 Uiso 1.0000 . .
H H462 -0.1853 0.0716 0.7050 0.1030 Uiso 1.0000 . .
H H461 -0.0847 0.0905 0.6840 0.1034 Uiso 1.0000 . .
H H471 -0.0260 0.0517 0.7324 0.1573 Uiso 1.0000 . .
H H473 -0.0833 0.1035 0.7496 0.1573 Uiso 1.0000 . .
H H472 0.0189 0.1144 0.7279 0.1570 Uiso 1.0000 . .
H H481 0.0461 0.3129 0.6664 0.0532 Uiso 1.0000 . .
H H482 0.1509 0.3182 0.6452 0.0526 Uiso 1.0000 . .
H H492 -0.0028 0.4068 0.6531 0.0669 Uiso 1.0000 . .
H H491 0.1045 0.4109 0.6323 0.0677 Uiso 1.0000 . .
H H501 0.1380 0.4503 0.6823 0.1272 Uiso 1.0000 . .
H H502 0.1122 0.3909 0.6976 0.1272 Uiso 1.0000 . .
H H503 0.2169 0.3976 0.6765 0.1273 Uiso 1.0000 . .
H H522 0.4595 0.0603 0.6040 0.0990 Uiso 1.0000 . .
H H521 0.3598 0.0945 0.6172 0.0991 Uiso 1.0000 . .
H H523 0.3998 0.1067 0.5829 0.0991 Uiso 1.0000 . .
H H532 0.6319 0.1093 0.5942 0.1030 Uiso 1.0000 . .
H H531 0.6503 0.1725 0.6043 0.1032 Uiso 1.0000 . .
H H533 0.5716 0.1584 0.5756 0.1034 Uiso 1.0000 . .
H H543 0.5774 0.0864 0.6482 0.1111 Uiso 1.0000 . .
H H542 0.5940 0.1510 0.6580 0.1112 Uiso 1.0000 . .
H H541 0.4795 0.1202 0.6631 0.1110 Uiso 1.0000 . .
H H563 0.4835 0.5766 0.7206 0.1702 Uiso 1.0000 . .
H H562 0.5196 0.5211 0.7389 0.1702 Uiso 1.0000 . .
H H561 0.5416 0.5262 0.7030 0.1702 Uiso 1.0000 . .
H H571 0.2898 0.5640 0.7370 0.1418 Uiso 1.0000 . .
H H572 0.3354 0.5134 0.7571 0.1422 Uiso 1.0000 . .
H H573 0.2357 0.5037 0.7340 0.1421 Uiso 1.0000 . .
H H582 0.3274 0.5745 0.6851 0.1289 Uiso 1.0000 . .
H H581 0.2677 0.5158 0.6766 0.1296 Uiso 1.0000 . .
H H583 0.3889 0.5277 0.6658 0.1293 Uiso 1.0000 . .
H H602 0.1477 0.4714 0.8464 0.1233 Uiso 1.0000 . .
H H601 0.2344 0.4217 0.8419 0.1230 Uiso 1.0000 . .
H H603 0.2055 0.4639 0.8138 0.1233 Uiso 1.0000 . .
H H613 0.0185 0.4051 0.8646 0.1412 Uiso 1.0000 . .
H H612 0.0888 0.3504 0.8580 0.1410 Uiso 1.0000 . .
H H611 -0.0302 0.3561 0.8430 0.1411 Uiso 1.0000 . .
H H623 -0.0245 0.4733 0.8202 0.1209 Uiso 1.0000 . .
H H622 -0.0693 0.4215 0.8000 0.1210 Uiso 1.0000 . .
H H621 0.0231 0.4616 0.7874 0.1215 Uiso 1.0000 . .
H H641 -0.1237 0.4995 0.7203 0.0921 Uiso 1.0000 . .
H H642 -0.0618 0.4447 0.7330 0.0920 Uiso 1.0000 . .
H H643 -0.0455 0.4649 0.6978 0.0924 Uiso 1.0000 . .
H H652 -0.3016 0.4662 0.7327 0.0903 Uiso 1.0000 . .
H H651 -0.2488 0.4111 0.7485 0.0904 Uiso 1.0000 . .
H H653 -0.3437 0.4053 0.7225 0.0900 Uiso 1.0000 . .
H H662 -0.2643 0.4913 0.6790 0.0779 Uiso 1.0000 . .
H H661 -0.3108 0.4313 0.6683 0.0779 Uiso 1.0000 . .
H H663 -0.1920 0.4508 0.6587 0.0783 Uiso 1.0000 . .
H H712 0.6226 0.4954 0.4944 0.1125 Uiso 1.0000 . .
H H711 0.5706 0.4357 0.4836 0.1122 Uiso 1.0000 . .
H H731 0.3118 0.2524 0.3452 0.0471 Uiso 1.0000 . .
H H732 0.3849 0.2406 0.3159 0.0472 Uiso 1.0000 . .
H H751 0.6030 0.2408 0.3464 0.0485 Uiso 1.0000 . .
H H771 0.6540 0.3954 0.3827 0.0513 Uiso 1.0000 . .
H H791 0.5152 0.4568 0.3920 0.0545 Uiso 1.0000 . .
H H792 0.4155 0.4541 0.3669 0.0544 Uiso 1.0000 . .
H H811 0.2562 0.4752 0.3875 0.0513 Uiso 1.0000 . .
H H831 0.1790 0.4374 0.4744 0.0475 Uiso 1.0000 . .
H H851 0.3371 0.4030 0.5096 0.0452 Uiso 1.0000 . .
H H852 0.4294 0.3653 0.4934 0.0450 Uiso 1.0000 . .
H H871 0.1345 0.3615 0.4952 0.0425 Uiso 1.0000 . .
H H891 0.1127 0.1958 0.5130 0.0424 Uiso 1.0000 . .
H H911 0.3753 0.1735 0.5367 0.0441 Uiso 1.0000 . .
H H912 0.2643 0.1423 0.5266 0.0440 Uiso 1.0000 . .
H H931 0.5247 0.1349 0.5174 0.0446 Uiso 1.0000 . .
H H951 0.5289 0.0616 0.4331 0.0476 Uiso 1.0000 . .
H H972 0.2515 0.0952 0.4122 0.0492 Uiso 1.0000 . .
H H971 0.3257 0.0394 0.4099 0.0493 Uiso 1.0000 . .
H H991 0.4843 0.0389 0.3787 0.0513 Uiso 1.0000 . .
H H1011 0.5313 0.1694 0.3198 0.0504 Uiso 1.0000 . .
H H1101 0.4484 0.3033 0.4532 0.0450 Uiso 1.0000 . .
H H1102 0.4855 0.3097 0.4177 0.0449 Uiso 1.0000 . .
H H1112 0.6311 0.3152 0.4710 0.0582 Uiso 1.0000 . .
H H1111 0.6696 0.3195 0.4356 0.0582 Uiso 1.0000 . .
H H1123 0.6962 0.2252 0.4541 0.1011 Uiso 1.0000 . .
H H1122 0.5718 0.2209 0.4616 0.1010 Uiso 1.0000 . .
H H1121 0.6063 0.2242 0.4269 0.1009 Uiso 1.0000 . .
H H1131 0.4553 0.2636 0.5548 0.0497 Uiso 1.0000 . .
H H1132 0.4742 0.3260 0.5406 0.0493 Uiso 1.0000 . .
H H1142 0.6257 0.2347 0.5353 0.0667 Uiso 1.0000 . .
H H1141 0.6397 0.2965 0.5199 0.0662 Uiso 1.0000 . .
H H1153 0.7391 0.2886 0.5680 0.0958 Uiso 1.0000 . .
H H1152 0.6300 0.2784 0.5854 0.0962 Uiso 1.0000 . .
H H1151 0.6523 0.3377 0.5691 0.0963 Uiso 1.0000 . .
H H1161 0.1661 0.0727 0.4925 0.0508 Uiso 1.0000 . .
H H1162 0.1695 0.0535 0.4559 0.0503 Uiso 1.0000 . .
H H1171 0.0177 0.1339 0.4777 0.0607 Uiso 1.0000 . .
H H1172 -0.0147 0.0690 0.4718 0.0605 Uiso 1.0000 . .
H H1182 -0.0724 0.1248 0.4294 0.1040 Uiso 1.0000 . .
H H1181 0.0488 0.1459 0.4249 0.1040 Uiso 1.0000 . .
H H1183 0.0191 0.0821 0.4188 0.1044 Uiso 1.0000 . .
H H1192 0.3539 0.2144 0.4272 0.0504 Uiso 1.0000 . .
H H1191 0.3451 0.2609 0.3994 0.0500 Uiso 1.0000 . .
H H1201 0.2261 0.2824 0.4408 0.0557 Uiso 1.0000 . .
H H1202 0.1647 0.2232 0.4342 0.0554 Uiso 1.0000 . .
H H1212 0.0670 0.2991 0.4113 0.0952 Uiso 1.0000 . .
H H1211 0.1695 0.3145 0.3916 0.0950 Uiso 1.0000 . .
H H1213 0.1071 0.2572 0.3853 0.0952 Uiso 1.0000 . .
H H1232 0.8788 0.2879 0.3280 0.0989 Uiso 1.0000 . .
H H1231 0.7852 0.3303 0.3169 0.0992 Uiso 1.0000 . .
H H1233 0.7585 0.2649 0.3198 0.0994 Uiso 1.0000 . .
H H1241 0.9145 0.3453 0.3737 0.1020 Uiso 1.0000 . .
H H1243 0.8213 0.3600 0.3970 0.1019 Uiso 1.0000 . .
H H1242 0.8214 0.3886 0.3637 0.1020 Uiso 1.0000 . .
H H1251 0.8756 0.2442 0.3787 0.0908 Uiso 1.0000 . .
H H1253 0.7861 0.2599 0.4025 0.0910 Uiso 1.0000 . .
H H1252 0.7551 0.2209 0.3734 0.0911 Uiso 1.0000 . .
H H1271 0.0558 0.5783 0.4160 0.0832 Uiso 1.0000 . .
H H1272 0.1684 0.5712 0.4350 0.0832 Uiso 1.0000 . .
H H1273 0.1629 0.5580 0.3990 0.0831 Uiso 1.0000 . .
H H1282 -0.0423 0.5155 0.4497 0.0959 Uiso 1.0000 . .
H H1281 0.0651 0.5107 0.4716 0.0961 Uiso 1.0000 . .
H H1283 0.0039 0.4555 0.4588 0.0962 Uiso 1.0000 . .
H H1292 -0.0375 0.4898 0.3948 0.1129 Uiso 1.0000 . .
H H1291 0.0121 0.4303 0.4028 0.1131 Uiso 1.0000 . .
H H1293 0.0719 0.4703 0.3793 0.1133 Uiso 1.0000 . .
H H1311 -0.1395 0.3084 0.4733 0.0978 Uiso 1.0000 . .
H H1313 -0.0272 0.3380 0.4671 0.0982 Uiso 1.0000 . .
H H1312 -0.0439 0.2727 0.4592 0.0981 Uiso 1.0000 . .
H H1321 -0.1242 0.3375 0.5305 0.0829 Uiso 1.0000 . .
H H1323 -0.0125 0.3258 0.5489 0.0832 Uiso 1.0000 . .
H H1322 -0.0180 0.3694 0.5208 0.0829 Uiso 1.0000 . .
H H1331 -0.1536 0.2405 0.5171 0.0869 Uiso 1.0000 . .
H H1332 -0.0487 0.2221 0.5367 0.0872 Uiso 1.0000 . .
H H1333 -0.0635 0.2035 0.5015 0.0870 Uiso 1.0000 . .
H H1352 0.7276 0.0226 0.5209 0.0789 Uiso 0.5901 1 1
H H1351 0.6355 0.0604 0.5314 0.0789 Uiso 0.5901 1 1
H H1353 0.6085 0.0062 0.5133 0.0791 Uiso 0.5901 1 1
H H1362 0.7792 0.0216 0.4684 0.0938 Uiso 0.5901 1 1
H H1361 0.6612 0.0051 0.4555 0.0939 Uiso 0.5901 1 1
H H1363 0.7221 0.0582 0.4422 0.0941 Uiso 0.5901 1 1
H H1371 0.8032 0.1085 0.5017 0.0882 Uiso 0.5901 1 1
H H1373 0.6995 0.1479 0.5061 0.0883 Uiso 0.5901 1 1
H H1372 0.7518 0.1414 0.4734 0.0878 Uiso 0.5901 1 1
H H3351 0.7291 -0.0060 0.4769 0.1489 Uiso 0.4099 1 2
H H3353 0.6300 -0.0081 0.4988 0.1491 Uiso 0.4099 1 2
H H3352 0.6105 -0.0019 0.4632 0.1489 Uiso 0.4099 1 2
H H3361 0.7941 0.0679 0.4532 0.1479 Uiso 0.4099 1 2
H H3362 0.7297 0.1238 0.4493 0.1479 Uiso 0.4099 1 2
H H3363 0.6822 0.0684 0.4349 0.1480 Uiso 0.4099 1 2
H H3372 0.7934 0.1066 0.5021 0.1601 Uiso 0.4099 1 2
H H3371 0.7097 0.0870 0.5269 0.1601 Uiso 0.4099 1 2
H H3373 0.6859 0.1419 0.5072 0.1602 Uiso 0.4099 1 2
H H1072 0.3361 0.4039 0.3196 0.1390 Uiso 0.5027 2 1
H H1071 0.3079 0.3411 0.3092 0.1392 Uiso 0.5027 2 1
H H1081 0.1431 0.4039 0.3405 0.1502 Uiso 0.5027 2 1
H H1082 0.1555 0.4113 0.3041 0.1502 Uiso 0.5027 2 1
H H1093 0.0468 0.3375 0.3115 0.1931 Uiso 0.5027 2 1
H H1092 0.1352 0.3082 0.3333 0.1932 Uiso 0.5027 2 1
H H1091 0.1560 0.3145 0.2977 0.1932 Uiso 0.5027 2 1
H H2072 0.3037 0.4000 0.3179 0.0561 Uiso 0.4973 2 2
H H2071 0.3084 0.3344 0.3099 0.0562 Uiso 0.4973 2 2
H H2081 0.1253 0.3857 0.3396 0.0739 Uiso 0.4973 2 2
H H2082 0.1386 0.3209 0.3324 0.0744 Uiso 0.4973 2 2
H H2093 0.0320 0.3727 0.2951 0.1000 Uiso 0.4973 2 2
H H2092 0.1385 0.4037 0.2859 0.0999 Uiso 0.4973 2 2
H H2091 0.1280 0.3399 0.2803 0.1000 Uiso 0.4973 2 2
H H1393 0.6223 -0.0048 0.3063 0.1501 Uiso 0.8535 3 1
H H1392 0.5253 -0.0063 0.3295 0.1498 Uiso 0.8535 3 1
H H1391 0.5146 0.0308 0.2987 0.1501 Uiso 0.8535 3 1
H H1401 0.7541 0.0258 0.3474 0.1381 Uiso 0.8535 3 1
H H1402 0.7240 0.0778 0.3687 0.1380 Uiso 0.8535 3 1
H H1403 0.6583 0.0199 0.3706 0.1380 Uiso 0.8535 3 1
H H1412 0.7362 0.0817 0.3017 0.1350 Uiso 0.8535 3 1
H H1411 0.7055 0.1361 0.3205 0.1354 Uiso 0.8535 3 1
H H1413 0.6280 0.1143 0.2926 0.1350 Uiso 0.8535 3 1
H H3392 0.6270 0.0260 0.2862 0.0670 Uiso 0.1465 3 2
H H3391 0.4987 0.0108 0.3058 0.0670 Uiso 0.1465 3 2
H H3393 0.5193 0.0799 0.2872 0.0670 Uiso 0.1465 3 2
H H3403 0.7193 0.0039 0.3397 0.0620 Uiso 0.1465 3 2
H H3402 0.6670 0.0291 0.3689 0.0620 Uiso 0.1465 3 2
H H3401 0.6020 -0.0131 0.3481 0.0619 Uiso 0.1465 3 2
H H3413 0.7492 0.0883 0.3077 0.0640 Uiso 0.1465 3 2
H H3412 0.7424 0.1142 0.3406 0.0640 Uiso 0.1465 3 2
H H3411 0.6738 0.1400 0.3132 0.0641 Uiso 0.1465 3 2
H H681 -0.1012 0.0160 0.5886 0.0809 Uiso 0.5917 4 2
H H682 -0.1030 0.0514 0.6190 0.0809 Uiso 0.5917 4 2
H H683 -0.1646 0.0745 0.5892 0.0815 Uiso 0.5917 4 2
H H692 0.0125 0.0413 0.5465 0.0860 Uiso 0.5917 4 2
H H691 0.0757 0.0995 0.5452 0.0864 Uiso 0.5917 4 2
H H693 -0.0527 0.0978 0.5431 0.0858 Uiso 0.5917 4 2
H H702 0.0910 0.0127 0.5994 0.0950 Uiso 0.5917 4 2
H H701 0.1062 0.0607 0.6244 0.0955 Uiso 0.5917 4 2
H H703 0.1651 0.0644 0.5931 0.0948 Uiso 0.5917 4 2
H H2683 -0.1154 0.0277 0.5763 0.1291 Uiso 0.4083 4 1
H H2682 -0.1520 0.0667 0.6037 0.1292 Uiso 0.4083 4 1
H H2681 -0.1488 0.0907 0.5695 0.1291 Uiso 0.4083 4 1
H H2693 0.0404 0.0386 0.5512 0.1300 Uiso 0.4083 4 1
H H2692 0.1388 0.0735 0.5647 0.1299 Uiso 0.4083 4 1
H H2691 0.0447 0.1043 0.5455 0.1302 Uiso 0.4083 4 1
H H2701 0.0589 0.0134 0.6139 0.1320 Uiso 0.4083 4 1
H H2702 0.0203 0.0616 0.6357 0.1320 Uiso 0.4083 4 1
H H2703 0.1342 0.0664 0.6196 0.1321 Uiso 0.4083 4 1
H H362 0.4224 0.3981 0.5909 0.0560 Uiso 0.7372 5 1
H H361 0.3157 0.3759 0.5730 0.0564 Uiso 0.7372 5 1
H H372 0.3236 0.4692 0.6148 0.0743 Uiso 0.7372 5 1
H H371 0.2138 0.4460 0.5991 0.0742 Uiso 0.7372 5 1
H H381 0.2806 0.5253 0.5714 0.0941 Uiso 0.7372 5 1
H H382 0.3834 0.4894 0.5634 0.0939 Uiso 0.7372 5 1
H H383 0.2679 0.4718 0.5502 0.0941 Uiso 0.7372 5 1
H H2362 0.4007 0.3860 0.5822 0.0560 Uiso 0.2628 5 2
H H2361 0.2975 0.3488 0.5734 0.0561 Uiso 0.2628 5 2
H H2372 0.1831 0.4217 0.5817 0.0740 Uiso 0.2628 5 2
H H2371 0.2724 0.4428 0.5592 0.0740 Uiso 0.2628 5 2
H H2381 0.2407 0.5111 0.5956 0.0960 Uiso 0.2628 5 2
H H2382 0.2671 0.4686 0.6222 0.0959 Uiso 0.2628 5 2
H H2383 0.3595 0.4885 0.6006 0.0961 Uiso 0.2628 5 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C31 O1 C36 . . . 115.7(4) no
C31 O1 C236 . . . 105.8(9) no
C32 O2 C39 . . . 113.6(3) no
C33 O3 C42 . . . 115.0(3) no
C34 O4 C45 . . . 113.1(3) no
C35 O5 C48 . . . 113.2(3) no
C103 O7 C110 . . . 114.5(3) no
C104 O8 C113 . . . 112.9(3) no
C105 O9 C116 . . . 112.3(3) no
C106 O10 C119 . . . 114.7(3) no
C2 C1 C30 . . . 121.5(4) no
C2 C1 C35 . . . 120.9(4) no
C30 C1 C35 . . . 117.4(4) no
C1 C2 C3 . . . 115.8(3) no
C1 C2 H21 . . . 109.1 no
C3 C2 H21 . . . 108.1 no
C1 C2 H22 . . . 108.7 no
C3 C2 H22 . . . 107.5 no
H21 C2 H22 . . . 107.4 no
C2 C3 C4 . . . 120.6(4) no
C2 C3 C31 . . . 121.5(4) no
C4 C3 C31 . . . 117.8(4) no
C3 C4 C5 . . . 122.9(4) no
C3 C4 H41 . . . 119.2 no
C5 C4 H41 . . . 117.9 no
C4 C5 C6 . . . 116.7(4) no
C4 C5 C51 . . . 122.4(4) no
C6 C5 C51 . . . 120.8(4) no
C5 C6 C7 . . . 123.2(4) no
C5 C6 H61 . . . 119.1 no
C7 C6 H61 . . . 117.7 no
C6 C7 C8 . . . 120.5(4) no
C6 C7 C31 . . . 117.8(4) no
C8 C7 C31 . . . 121.6(4) no
C7 C8 C9 . . . 116.3(3) no
C7 C8 H81 . . . 108.2 no
C9 C8 H81 . . . 107.4 no
C7 C8 H82 . . . 108.3 no
C9 C8 H82 . . . 107.5 no
H81 C8 H82 . . . 108.9 no
C8 C9 C10 . . . 120.1(4) no
C8 C9 C32 . . . 122.2(4) no
C10 C9 C32 . . . 117.7(4) no
C9 C10 C11 . . . 123.2(4) no
C9 C10 H101 . . . 118.5 no
C11 C10 H101 . . . 118.3 no
C10 C11 C12 . . . 116.2(4) no
C10 C11 C55 . . . 121.6(4) no
C12 C11 C55 . . . 122.2(4) no
C11 C12 C13 . . . 122.9(4) no
C11 C12 H121 . . . 119.2 no
C13 C12 H121 . . . 117.9 no
C12 C13 C14 . . . 120.3(4) no
C12 C13 C32 . . . 118.0(4) no
C14 C13 C32 . . . 121.7(4) no
C13 C14 C15 . . . 114.8(3) no
C13 C14 H141 . . . 107.7 no
C15 C14 H141 . . . 108.3 no
C13 C14 H142 . . . 108.2 no
C15 C14 H142 . . . 109.3 no
H141 C14 H142 . . . 108.4 no
C14 C15 C16 . . . 119.9(4) no
C14 C15 C33 . . . 121.1(4) no
C16 C15 C33 . . . 119.1(4) no
C15 C16 C17 . . . 122.0(4) no
C15 C16 H161 . . . 118.7 no
C17 C16 H161 . . . 119.3 no
C16 C17 C18 . . . 117.0(4) no
C16 C17 C59 . . . 122.8(4) no
C18 C17 C59 . . . 120.2(4) no
C17 C18 C19 . . . 123.3(4) no
C17 C18 H181 . . . 118.8 no
C19 C18 H181 . . . 118.0 no
C18 C19 C20 . . . 119.9(4) no
C18 C19 C33 . . . 118.0(4) no
C20 C19 C33 . . . 122.1(4) no
C19 C20 C21 . . . 112.6(3) no
C19 C20 H202 . . . 109.3 no
C21 C20 H202 . . . 108.1 no
C19 C20 H201 . . . 109.3 no
C21 C20 H201 . . . 109.4 no
H202 C20 H201 . . . 108.0 no
C20 C21 C22 . . . 120.8(4) no
C20 C21 C34 . . . 121.5(4) no
C22 C21 C34 . . . 117.8(4) no
C21 C22 C23 . . . 123.3(4) no
C21 C22 H221 . . . 118.5 no
C23 C22 H221 . . . 118.3 no
C22 C23 C24 . . . 116.6(4) no
C22 C23 C63 . . . 120.0(4) no
C24 C23 C63 . . . 123.3(4) no
C23 C24 C25 . . . 122.1(4) no
C23 C24 H241 . . . 119.4 no
C25 C24 H241 . . . 118.5 no
C24 C25 C26 . . . 119.2(4) no
C24 C25 C34 . . . 118.3(4) no
C26 C25 C34 . . . 122.5(4) no
C25 C26 C27 . . . 117.6(3) no
C25 C26 H261 . . . 107.6 no
C27 C26 H261 . . . 106.1 no
C25 C26 H262 . . . 107.3 no
C27 C26 H262 . . . 108.9 no
H261 C26 H262 . . . 109.0 no
C26 C27 C28 . . . 119.6(4) no
C26 C27 C35 . . . 121.7(4) no
C28 C27 C35 . . . 118.6(4) no
C27 C28 C29 . . . 122.8(4) no
C27 C28 H281 . . . 118.6 no
C29 C28 H281 . . . 118.6 no
C28 C29 C30 . . . 116.7(4) no
C28 C29 C267 . . . 121.4(8) no
C30 C29 C267 . . . 121.8(8) no
C28 C29 C30 . . . 116.7(4) no
C28 C29 C67 . . . 122.5(5) no
C30 C29 C67 . . . 120.9(5) no
C1 C30 C29 . . . 123.1(4) no
C1 C30 H301 . . . 118.5 no
C29 C30 H301 . . . 118.3 no
C7 C31 O1 . . . 118.0(3) no
C7 C31 C3 . . . 121.5(4) no
O1 C31 C3 . . . 120.5(3) no
C9 C32 O2 . . . 118.9(3) no
C9 C32 C13 . . . 121.6(4) no
O2 C32 C13 . . . 119.5(4) no
C15 C33 C19 . . . 120.7(4) no
C15 C33 O3 . . . 119.2(4) no
C19 C33 O3 . . . 119.8(4) no
O4 C34 C21 . . . 119.3(4) no
O4 C34 C25 . . . 118.9(4) no
C21 C34 C25 . . . 121.7(4) no
C1 C35 C27 . . . 121.4(4) no
C1 C35 O5 . . . 120.0(4) no
C27 C35 O5 . . . 118.5(4) no
O2 C39 C40 . . . 114.3(4) no
O2 C39 H392 . . . 109.3 no
C40 C39 H392 . . . 109.0 no
O2 C39 H391 . . . 106.7 no
C40 C39 H391 . . . 108.3 no
H392 C39 H391 . . . 109.0 no
C39 C40 C41 . . . 113.8(5) no
C39 C40 H401 . . . 107.6 no
C41 C40 H401 . . . 108.9 no
C39 C40 H402 . . . 109.2 no
C41 C40 H402 . . . 108.5 no
H401 C40 H402 . . . 108.7 no
C40 C41 H413 . . . 111.0 no
C40 C41 H412 . . . 110.7 no
H413 C41 H412 . . . 110.1 no
C40 C41 H411 . . . 108.5 no
H413 C41 H411 . . . 108.6 no
H412 C41 H411 . . . 107.8 no
O3 C42 C43 . . . 109.5(4) no
O3 C42 H422 . . . 107.0 no
C43 C42 H422 . . . 111.6 no
O3 C42 H421 . . . 110.6 no
C43 C42 H421 . . . 110.5 no
H422 C42 H421 . . . 107.6 no
C42 C43 C44 . . . 116.9(6) no
C42 C43 H431 . . . 109.6 no
C44 C43 H431 . . . 106.0 no
C42 C43 H432 . . . 109.9 no
C44 C43 H432 . . . 105.9 no
H431 C43 H432 . . . 108.1 no
C43 C44 H441 . . . 110.8 no
C43 C44 H443 . . . 105.6 no
H441 C44 H443 . . . 108.1 no
C43 C44 H442 . . . 109.1 no
H441 C44 H442 . . . 112.7 no
H443 C44 H442 . . . 110.2 no
O4 C45 C46 . . . 108.8(4) no
O4 C45 H451 . . . 111.5 no
C46 C45 H451 . . . 110.2 no
O4 C45 H452 . . . 108.7 no
C46 C45 H452 . . . 110.0 no
H451 C45 H452 . . . 107.7 no
C45 C46 C47 . . . 111.8(5) no
C45 C46 H462 . . . 110.5 no
C47 C46 H462 . . . 108.7 no
C45 C46 H461 . . . 108.8 no
C47 C46 H461 . . . 108.8 no
H462 C46 H461 . . . 108.1 no
C46 C47 H471 . . . 110.6 no
C46 C47 H473 . . . 109.2 no
H471 C47 H473 . . . 108.9 no
C46 C47 H472 . . . 110.4 no
H471 C47 H472 . . . 109.4 no
H473 C47 H472 . . . 108.3 no
O5 C48 C49 . . . 109.3(4) no
O5 C48 H481 . . . 109.5 no
C49 C48 H481 . . . 109.4 no
O5 C48 H482 . . . 111.4 no
C49 C48 H482 . . . 109.7 no
H481 C48 H482 . . . 107.5 no
C48 C49 C50 . . . 109.6(4) no
C48 C49 H492 . . . 110.0 no
C50 C49 H492 . . . 110.2 no
C48 C49 H491 . . . 108.7 no
C50 C49 H491 . . . 109.8 no
H492 C49 H491 . . . 108.6 no
C49 C50 H501 . . . 110.3 no
C49 C50 H502 . . . 109.6 no
H501 C50 H502 . . . 107.8 no
C49 C50 H503 . . . 109.7 no
H501 C50 H503 . . . 110.5 no
H502 C50 H503 . . . 109.0 no
C5 C51 C52 . . . 112.4(3) no
C5 C51 C53 . . . 108.7(4) no
C52 C51 C53 . . . 107.5(4) no
C5 C51 C54 . . . 109.9(4) no
C52 C51 C54 . . . 108.9(4) no
C53 C51 C54 . . . 109.4(4) no
C51 C52 H522 . . . 110.5 no
C51 C52 H521 . . . 109.0 no
H522 C52 H521 . . . 109.0 no
C51 C52 H523 . . . 110.4 no
H522 C52 H523 . . . 108.7 no
H521 C52 H523 . . . 109.2 no
C51 C53 H532 . . . 110.4 no
C51 C53 H531 . . . 110.2 no
H532 C53 H531 . . . 108.1 no
C51 C53 H533 . . . 110.0 no
H532 C53 H533 . . . 109.6 no
H531 C53 H533 . . . 108.5 no
C51 C54 H543 . . . 109.9 no
C51 C54 H542 . . . 110.0 no
H543 C54 H542 . . . 108.4 no
C51 C54 H541 . . . 109.6 no
H543 C54 H541 . . . 109.7 no
H542 C54 H541 . . . 109.2 no
C11 C55 C56 . . . 108.1(4) no
C11 C55 C57 . . . 112.8(4) no
C56 C55 C57 . . . 110.5(5) no
C11 C55 C58 . . . 111.4(4) no
C56 C55 C58 . . . 107.3(5) no
C57 C55 C58 . . . 106.6(4) no
C55 C56 H563 . . . 109.8 no
C55 C56 H562 . . . 107.7 no
H563 C56 H562 . . . 108.9 no
C55 C56 H561 . . . 109.8 no
H563 C56 H561 . . . 110.9 no
H562 C56 H561 . . . 109.7 no
C55 C57 H571 . . . 111.0 no
C55 C57 H572 . . . 109.7 no
H571 C57 H572 . . . 108.2 no
C55 C57 H573 . . . 111.6 no
H571 C57 H573 . . . 108.9 no
H572 C57 H573 . . . 107.3 no
C55 C58 H582 . . . 109.5 no
C55 C58 H581 . . . 109.4 no
H582 C58 H581 . . . 110.6 no
C55 C58 H583 . . . 109.7 no
H582 C58 H583 . . . 109.6 no
H581 C58 H583 . . . 108.0 no
C17 C59 C60 . . . 112.1(4) no
C17 C59 C61 . . . 109.7(5) no
C60 C59 C61 . . . 108.5(5) no
C17 C59 C62 . . . 109.2(4) no
C60 C59 C62 . . . 106.7(5) no
C61 C59 C62 . . . 110.5(4) no
C59 C60 H602 . . . 108.4 no
C59 C60 H601 . . . 111.8 no
H602 C60 H601 . . . 108.8 no
C59 C60 H603 . . . 111.1 no
H602 C60 H603 . . . 108.1 no
H601 C60 H603 . . . 108.6 no
C59 C61 H613 . . . 109.6 no
C59 C61 H612 . . . 110.7 no
H613 C61 H612 . . . 110.8 no
C59 C61 H611 . . . 108.3 no
H613 C61 H611 . . . 108.8 no
H612 C61 H611 . . . 108.5 no
C59 C62 H623 . . . 110.1 no
C59 C62 H622 . . . 110.0 no
H623 C62 H622 . . . 110.0 no
C59 C62 H621 . . . 111.0 no
H623 C62 H621 . . . 107.9 no
H622 C62 H621 . . . 107.8 no
C23 C63 C64 . . . 110.4(3) no
C23 C63 C65 . . . 108.1(4) no
C64 C63 C65 . . . 108.9(4) no
C23 C63 C66 . . . 112.7(4) no
C64 C63 C66 . . . 108.1(4) no
C65 C63 C66 . . . 108.6(4) no
C63 C64 H641 . . . 108.9 no
C63 C64 H642 . . . 110.2 no
H641 C64 H642 . . . 108.7 no
C63 C64 H643 . . . 109.9 no
H641 C64 H643 . . . 109.0 no
H642 C64 H643 . . . 110.2 no
C63 C65 H652 . . . 109.1 no
C63 C65 H651 . . . 110.3 no
H652 C65 H651 . . . 108.2 no
C63 C65 H653 . . . 110.4 no
H652 C65 H653 . . . 109.0 no
H651 C65 H653 . . . 109.8 no
C63 C66 H662 . . . 109.8 no
C63 C66 H661 . . . 110.5 no
H662 C66 H661 . . . 109.0 no
C63 C66 H663 . . . 109.7 no
H662 C66 H663 . . . 108.7 no
H661 C66 H663 . . . 109.3 no
Cl2 C71 Cl1 . . . 113.0(4) no
Cl2 C71 H712 . . . 109.2 no
Cl1 C71 H712 . . . 110.4 no
Cl2 C71 H711 . . . 108.0 no
Cl1 C71 H711 . . . 109.8 no
H712 C71 H711 . . . 106.1 no
C73 C72 C101 . . . 119.5(4) no
C73 C72 C106 . . . 122.5(4) no
C101 C72 C106 . . . 118.0(4) no
C72 C73 C74 . . . 113.7(3) no
C72 C73 H731 . . . 109.0 no
C74 C73 H731 . . . 108.8 no
C72 C73 H732 . . . 108.2 no
C74 C73 H732 . . . 109.6 no
H731 C73 H732 . . . 107.4 no
C73 C74 C75 . . . 121.7(4) no
C73 C74 C102 . . . 120.4(3) no
C75 C74 C102 . . . 117.9(4) no
C74 C75 C76 . . . 122.8(4) no
C74 C75 H751 . . . 118.7 no
C76 C75 H751 . . . 118.4 no
C75 C76 C77 . . . 116.7(4) no
C75 C76 C122 . . . 119.9(4) no
C77 C76 C122 . . . 123.4(4) no
C76 C77 C78 . . . 122.4(4) no
C76 C77 H771 . . . 119.4 no
C78 C77 H771 . . . 118.2 no
C77 C78 C79 . . . 120.2(4) no
C77 C78 C102 . . . 118.0(4) no
C79 C78 C102 . . . 121.7(4) no
C78 C79 C80 . . . 117.5(3) no
C78 C79 H791 . . . 108.5 no
C80 C79 H791 . . . 108.6 no
C78 C79 H792 . . . 106.8 no
C80 C79 H792 . . . 107.2 no
H791 C79 H792 . . . 107.9 no
C79 C80 C81 . . . 119.7(4) no
C79 C80 C103 . . . 122.3(4) no
C81 C80 C103 . . . 117.9(4) no
C80 C81 C82 . . . 123.3(4) no
C80 C81 H811 . . . 117.5 no
C82 C81 H811 . . . 119.2 no
C81 C82 C83 . . . 116.8(4) no
C81 C82 C126 . . . 120.1(4) no
C83 C82 C126 . . . 123.1(4) no
C82 C83 C84 . . . 123.3(4) no
C82 C83 H831 . . . 118.5 no
C84 C83 H831 . . . 118.2 no
C83 C84 C85 . . . 121.0(3) no
C83 C84 C103 . . . 117.3(4) no
C85 C84 C103 . . . 121.7(3) no
C84 C85 C86 . . . 115.9(3) no
C84 C85 H851 . . . 108.3 no
C86 C85 H851 . . . 107.5 no
C84 C85 H852 . . . 108.4 no
C86 C85 H852 . . . 109.1 no
H851 C85 H852 . . . 107.3 no
C85 C86 C87 . . . 120.4(3) no
C85 C86 C104 . . . 122.3(3) no
C87 C86 C104 . . . 117.3(3) no
C86 C87 C88 . . . 123.2(4) no
C86 C87 H871 . . . 118.4 no
C88 C87 H871 . . . 118.4 no
C87 C88 C89 . . . 117.5(3) no
C87 C88 C130 . . . 119.4(3) no
C89 C88 C130 . . . 123.1(4) no
C88 C89 C90 . . . 122.2(4) no
C88 C89 H891 . . . 119.1 no
C90 C89 H891 . . . 118.7 no
C89 C90 C91 . . . 119.8(3) no
C89 C90 C104 . . . 118.4(3) no
C91 C90 C104 . . . 121.6(3) no
C90 C91 C92 . . . 117.4(3) no
C90 C91 H911 . . . 108.6 no
C92 C91 H911 . . . 107.0 no
C90 C91 H912 . . . 108.5 no
C92 C91 H912 . . . 108.0 no
H911 C91 H912 . . . 106.9 no
C91 C92 C93 . . . 120.2(3) no
C91 C92 C105 . . . 121.8(3) no
C93 C92 C105 . . . 117.9(3) no
C92 C93 C94 . . . 122.7(4) no
C92 C93 H931 . . . 117.6 no
C94 C93 H931 . . . 119.7 no
C93 C94 C95 . . . 117.2(3) no
C93 C94 C134 . . . 121.1(4) no
C95 C94 C134 . . . 121.7(4) no
C94 C95 C96 . . . 122.4(4) no
C94 C95 H951 . . . 119.2 no
C96 C95 H951 . . . 118.4 no
C95 C96 C97 . . . 119.9(4) no
C95 C96 C105 . . . 118.0(4) no
C97 C96 C105 . . . 122.1(3) no
C96 C97 C98 . . . 112.6(3) no
C96 C97 H972 . . . 109.6 no
C98 C97 H972 . . . 108.5 no
C96 C97 H971 . . . 109.5 no
C98 C97 H971 . . . 108.4 no
H972 C97 H971 . . . 108.1 no
C97 C98 C99 . . . 121.0(4) no
C97 C98 C106 . . . 120.6(4) no
C99 C98 C106 . . . 118.5(4) no
C98 C99 C100 . . . 122.4(4) no
C98 C99 H991 . . . 118.0 no
C100 C99 H991 . . . 119.6 no
C99 C100 C101 . . . 117.1(4) no
C99 C100 C138 . . . 121.3(4) no
C101 C100 C138 . . . 121.7(4) no
C99 C100 C101 . . . 117.1(4) no
C99 C100 C338 . . . 122.4(12) no
C101 C100 C338 . . . 120.2(11) no
C72 C101 C100 . . . 122.8(4) no
C72 C101 H1011 . . . 118.2 no
C100 C101 H1011 . . . 119.0 no
C74 C102 C78 . . . 121.6(4) no
C74 C102 O6 . . . 119.7(4) no
C78 C102 O6 . . . 118.6(3) no
C84 C103 O7 . . . 119.6(3) no
C84 C103 C80 . . . 121.4(3) no
O7 C103 C80 . . . 118.7(3) no
C90 C104 C86 . . . 121.3(3) no
C90 C104 O8 . . . 118.0(3) no
C86 C104 O8 . . . 120.7(3) no
C92 C105 O9 . . . 118.5(3) no
C92 C105 C96 . . . 121.6(3) no
O9 C105 C96 . . . 119.9(3) no
C98 C106 O10 . . . 118.1(4) no
C98 C106 C72 . . . 121.2(4) no
O10 C106 C72 . . . 120.6(4) no
O7 C110 C111 . . . 108.2(3) no
O7 C110 H1101 . . . 109.2 no
C111 C110 H1101 . . . 111.0 no
O7 C110 H1102 . . . 109.2 no
C111 C110 H1102 . . . 111.0 no
H1101 C110 H1102 . . . 108.2 no
C110 C111 C112 . . . 109.9(4) no
C110 C111 H1112 . . . 107.7 no
C112 C111 H1112 . . . 110.9 no
C110 C111 H1111 . . . 109.2 no
C112 C111 H1111 . . . 110.7 no
H1112 C111 H1111 . . . 108.3 no
C111 C112 H1123 . . . 110.9 no
C111 C112 H1122 . . . 110.5 no
H1123 C112 H1122 . . . 107.0 no
C111 C112 H1121 . . . 112.1 no
H1123 C112 H1121 . . . 108.8 no
H1122 C112 H1121 . . . 107.4 no
O8 C113 C114 . . . 109.1(3) no
O8 C113 H1131 . . . 110.4 no
C114 C113 H1131 . . . 111.2 no
O8 C113 H1132 . . . 109.7 no
C114 C113 H1132 . . . 108.5 no
H1131 C113 H1132 . . . 107.8 no
C113 C114 C115 . . . 111.6(4) no
C113 C114 H1142 . . . 109.0 no
C115 C114 H1142 . . . 109.0 no
C113 C114 H1141 . . . 108.5 no
C115 C114 H1141 . . . 110.5 no
H1142 C114 H1141 . . . 108.1 no
C114 C115 H1153 . . . 111.1 no
C114 C115 H1152 . . . 110.8 no
H1153 C115 H1152 . . . 109.2 no
C114 C115 H1151 . . . 108.6 no
H1153 C115 H1151 . . . 108.8 no
H1152 C115 H1151 . . . 108.4 no
O9 C116 C117 . . . 108.9(3) no
O9 C116 H1161 . . . 110.0 no
C117 C116 H1161 . . . 110.9 no
O9 C116 H1162 . . . 108.8 no
C117 C116 H1162 . . . 109.5 no
H1161 C116 H1162 . . . 108.8 no
C116 C117 C118 . . . 113.4(4) no
C116 C117 H1171 . . . 108.6 no
C118 C117 H1171 . . . 108.2 no
C116 C117 H1172 . . . 110.3 no
C118 C117 H1172 . . . 109.1 no
H1171 C117 H1172 . . . 107.0 no
C117 C118 H1182 . . . 110.7 no
C117 C118 H1181 . . . 109.9 no
H1182 C118 H1181 . . . 109.1 no
C117 C118 H1183 . . . 109.2 no
H1182 C118 H1183 . . . 109.5 no
H1181 C118 H1183 . . . 108.4 no
O10 C119 C120 . . . 108.9(3) no
O10 C119 H1192 . . . 110.0 no
C120 C119 H1192 . . . 110.1 no
O10 C119 H1191 . . . 109.0 no
C120 C119 H1191 . . . 110.3 no
H1192 C119 H1191 . . . 108.5 no
C119 C120 C121 . . . 114.0(4) no
C119 C120 H1201 . . . 108.9 no
C121 C120 H1201 . . . 108.2 no
C119 C120 H1202 . . . 108.3 no
C121 C120 H1202 . . . 110.2 no
H1201 C120 H1202 . . . 107.1 no
C120 C121 H1212 . . . 111.1 no
C120 C121 H1211 . . . 109.4 no
H1212 C121 H1211 . . . 108.4 no
C120 C121 H1213 . . . 109.3 no
H1212 C121 H1213 . . . 110.1 no
H1211 C121 H1213 . . . 108.4 no
C76 C122 C123 . . . 108.5(4) no
C76 C122 C124 . . . 112.4(4) no
C123 C122 C124 . . . 108.6(4) no
C76 C122 C125 . . . 110.8(4) no
C123 C122 C125 . . . 108.3(4) no
C124 C122 C125 . . . 108.2(4) no
C122 C123 H1232 . . . 110.0 no
C122 C123 H1231 . . . 109.5 no
H1232 C123 H1231 . . . 109.0 no
C122 C123 H1233 . . . 110.5 no
H1232 C123 H1233 . . . 109.9 no
H1231 C123 H1233 . . . 107.9 no
C122 C124 H1241 . . . 109.5 no
C122 C124 H1243 . . . 110.0 no
H1241 C124 H1243 . . . 110.7 no
C122 C124 H1242 . . . 109.3 no
H1241 C124 H1242 . . . 108.4 no
H1243 C124 H1242 . . . 108.9 no
C122 C125 H1251 . . . 110.0 no
C122 C125 H1253 . . . 108.8 no
H1251 C125 H1253 . . . 108.4 no
C122 C125 H1252 . . . 110.7 no
H1251 C125 H1252 . . . 109.2 no
H1253 C125 H1252 . . . 109.6 no
C82 C126 C127 . . . 109.2(4) no
C82 C126 C128 . . . 112.5(4) no
C127 C126 C128 . . . 108.0(4) no
C82 C126 C129 . . . 108.8(4) no
C127 C126 C129 . . . 109.0(4) no
C128 C126 C129 . . . 109.2(4) no
C126 C127 H1271 . . . 110.8 no
C126 C127 H1272 . . . 109.3 no
H1271 C127 H1272 . . . 108.6 no
C126 C127 H1273 . . . 111.0 no
H1271 C127 H1273 . . . 109.3 no
H1272 C127 H1273 . . . 107.8 no
C126 C128 H1282 . . . 110.2 no
C126 C128 H1281 . . . 110.2 no
H1282 C128 H1281 . . . 109.7 no
C126 C128 H1283 . . . 109.9 no
H1282 C128 H1283 . . . 107.6 no
H1281 C128 H1283 . . . 109.2 no
C126 C129 H1292 . . . 109.5 no
C126 C129 H1291 . . . 109.0 no
H1292 C129 H1291 . . . 108.6 no
C126 C129 H1293 . . . 111.0 no
H1292 C129 H1293 . . . 109.4 no
H1291 C129 H1293 . . . 109.3 no
C88 C130 C131 . . . 108.9(3) no
C88 C130 C132 . . . 109.4(3) no
C131 C130 C132 . . . 109.4(4) no
C88 C130 C133 . . . 112.8(3) no
C131 C130 C133 . . . 109.0(4) no
C132 C130 C133 . . . 107.1(4) no
C130 C131 H1311 . . . 111.8 no
C130 C131 H1313 . . . 109.8 no
H1311 C131 H1313 . . . 107.6 no
C130 C131 H1312 . . . 109.6 no
H1311 C131 H1312 . . . 108.7 no
H1313 C131 H1312 . . . 109.3 no
C130 C132 H1321 . . . 111.4 no
C130 C132 H1323 . . . 110.7 no
H1321 C132 H1323 . . . 107.7 no
C130 C132 H1322 . . . 109.8 no
H1321 C132 H1322 . . . 107.9 no
H1323 C132 H1322 . . . 109.3 no
C130 C133 H1331 . . . 111.1 no
C130 C133 H1332 . . . 111.3 no
H1331 C133 H1332 . . . 108.6 no
C130 C133 H1333 . . . 109.5 no
H1331 C133 H1333 . . . 108.4 no
H1332 C133 H1333 . . . 107.8 no
C94 C134 C135 . . . 107.4(4) no
C94 C134 C136 . . . 117.2(5) no
C135 C134 C136 . . . 107.6(6) no
C94 C134 C137 . . . 110.0(4) no
C135 C134 C137 . . . 102.6(5) no
C136 C134 C137 . . . 110.9(6) no
C94 C134 C335 . . . 106.3(6) no
C94 C134 C336 . . . 104.2(6) no
C335 C134 C336 . . . 96.3(9) no
C94 C134 C337 . . . 115.0(7) no
C335 C134 C337 . . . 123.9(11) no
C336 C134 C337 . . . 107.8(10) no
C134 C135 H1352 . . . 110.9 no
C134 C135 H1351 . . . 109.9 no
H1352 C135 H1351 . . . 108.2 no
C134 C135 H1353 . . . 109.9 no
H1352 C135 H1353 . . . 108.5 no
H1351 C135 H1353 . . . 109.4 no
C134 C136 H1362 . . . 111.2 no
C134 C136 H1361 . . . 110.4 no
H1362 C136 H1361 . . . 110.3 no
C134 C136 H1363 . . . 109.2 no
H1362 C136 H1363 . . . 107.1 no
H1361 C136 H1363 . . . 108.5 no
C134 C137 H1371 . . . 110.6 no
C134 C137 H1373 . . . 111.3 no
H1371 C137 H1373 . . . 110.5 no
C134 C137 H1372 . . . 107.9 no
H1371 C137 H1372 . . . 107.7 no
H1373 C137 H1372 . . . 108.7 no
C134 C335 H3351 . . . 109.7 no
C134 C335 H3353 . . . 108.0 no
H3351 C335 H3353 . . . 108.4 no
C134 C335 H3352 . . . 110.5 no
H3351 C335 H3352 . . . 110.1 no
H3353 C335 H3352 . . . 110.1 no
C134 C336 H3361 . . . 111.6 no
C134 C336 H3362 . . . 111.2 no
H3361 C336 H3362 . . . 110.4 no
C134 C336 H3363 . . . 108.6 no
H3361 C336 H3363 . . . 107.6 no
H3362 C336 H3363 . . . 107.2 no
C134 C337 H3372 . . . 108.6 no
C134 C337 H3371 . . . 120.5 no
H3372 C337 H3371 . . . 113.4 no
C134 C337 H3373 . . . 105.0 no
H3372 C337 H3373 . . . 97.7 no
H3371 C337 H3373 . . . 108.7 no
C102 O6 C107 . . . 113.0(9) no
C102 O6 C207 . . . 114.2(5) no
O6 C107 C108 . . . 112.6(15) no
O6 C107 H1072 . . . 107.3 no
C108 C107 H1072 . . . 110.9 no
O6 C107 H1071 . . . 110.6 no
C108 C107 H1071 . . . 111.9 no
H1072 C107 H1071 . . . 103.1 no
C107 C108 C109 . . . 99.5(17) no
C107 C108 H1081 . . . 109.8 no
C109 C108 H1081 . . . 115.8 no
C107 C108 H1082 . . . 109.7 no
C109 C108 H1082 . . . 110.6 no
H1081 C108 H1082 . . . 110.9 no
C108 C109 H1093 . . . 107.2 no
C108 C109 H1092 . . . 108.1 no
H1093 C109 H1092 . . . 110.0 no
C108 C109 H1091 . . . 112.2 no
H1093 C109 H1091 . . . 112.2 no
H1092 C109 H1091 . . . 107.1 no
O6 C207 C208 . . . 104.1(8) no
O6 C207 H2072 . . . 112.4 no
C208 C207 H2072 . . . 111.3 no
O6 C207 H2071 . . . 111.9 no
C208 C207 H2071 . . . 106.6 no
H2072 C207 H2071 . . . 110.3 no
C207 C208 C209 . . . 110.5(10) no
C207 C208 H2081 . . . 112.6 no
C209 C208 H2081 . . . 106.4 no
C207 C208 H2082 . . . 110.6 no
C209 C208 H2082 . . . 111.2 no
H2081 C208 H2082 . . . 105.3 no
C208 C209 H2093 . . . 110.0 no
C208 C209 H2092 . . . 109.9 no
H2093 C209 H2092 . . . 109.6 no
C208 C209 H2091 . . . 109.0 no
H2093 C209 H2091 . . . 110.0 no
H2092 C209 H2091 . . . 108.4 no
C100 C138 C139 . . . 107.9(6) no
C100 C138 C140 . . . 110.2(6) no
C139 C138 C140 . . . 108.9(7) no
C100 C138 C141 . . . 112.7(6) no
C139 C138 C141 . . . 108.7(8) no
C140 C138 C141 . . . 108.5(7) no
C138 C139 H1393 . . . 108.5 no
C138 C139 H1392 . . . 109.7 no
H1393 C139 H1392 . . . 109.0 no
C138 C139 H1391 . . . 109.7 no
H1393 C139 H1391 . . . 109.4 no
H1392 C139 H1391 . . . 110.5 no
C138 C140 H1401 . . . 110.2 no
C138 C140 H1402 . . . 108.6 no
H1401 C140 H1402 . . . 108.7 no
C138 C140 H1403 . . . 110.4 no
H1401 C140 H1403 . . . 108.9 no
H1402 C140 H1403 . . . 110.0 no
C138 C141 H1412 . . . 111.3 no
C138 C141 H1411 . . . 109.1 no
H1412 C141 H1411 . . . 108.3 no
C138 C141 H1413 . . . 110.4 no
H1412 C141 H1413 . . . 108.8 no
H1411 C141 H1413 . . . 108.8 no
C100 C338 C339 . . . 110(2) no
C100 C338 C340 . . . 111(2) no
C339 C338 C340 . . . 107(2) no
C100 C338 C341 . . . 108(2) no
C339 C338 C341 . . . 109(3) no
C340 C338 C341 . . . 111(3) no
C338 C339 H3392 . . . 106.5 no
C338 C339 H3391 . . . 105.7 no
H3392 C339 H3391 . . . 112.6 no
C338 C339 H3393 . . . 107.6 no
H3392 C339 H3393 . . . 112.3 no
H3391 C339 H3393 . . . 111.5 no
C338 C340 H3403 . . . 106.4 no
C338 C340 H3402 . . . 105.9 no
H3403 C340 H3402 . . . 104.1 no
C338 C340 H3401 . . . 114.0 no
H3403 C340 H3401 . . . 112.6 no
H3402 C340 H3401 . . . 113.1 no
C338 C341 H3413 . . . 110.7 no
C338 C341 H3412 . . . 112.5 no
H3413 C341 H3412 . . . 111.6 no
C338 C341 H3411 . . . 109.0 no
H3413 C341 H3411 . . . 104.8 no
H3412 C341 H3411 . . . 107.9 no
C29 C67 C68 . . . 112.9(9) no
C29 C67 C69 . . . 109.6(9) no
C68 C67 C69 . . . 107.8(10) no
C29 C67 C70 . . . 110.3(9) no
C68 C67 C70 . . . 107.6(10) no
C69 C67 C70 . . . 108.5(9) no
C67 C68 H681 . . . 109.8 no
C67 C68 H682 . . . 111.1 no
H681 C68 H682 . . . 109.7 no
C67 C68 H683 . . . 109.1 no
H681 C68 H683 . . . 108.3 no
H682 C68 H683 . . . 108.7 no
C67 C69 H692 . . . 109.4 no
C67 C69 H691 . . . 110.5 no
H692 C69 H691 . . . 109.3 no
C67 C69 H693 . . . 109.2 no
H692 C69 H693 . . . 109.9 no
H691 C69 H693 . . . 108.6 no
C67 C70 H702 . . . 109.5 no
C67 C70 H701 . . . 110.2 no
H702 C70 H701 . . . 107.6 no
C67 C70 H703 . . . 110.6 no
H702 C70 H703 . . . 109.5 no
H701 C70 H703 . . . 109.4 no
C29 C267 C268 . . . 110.5(16) no
C29 C267 C269 . . . 111.4(16) no
C268 C267 C269 . . . 104.5(17) no
C29 C267 C270 . . . 108.4(15) no
C268 C267 C270 . . . 111.2(18) no
C269 C267 C270 . . . 110.7(17) no
C267 C268 H2683 . . . 114.4 no
C267 C268 H2682 . . . 109.4 no
H2683 C268 H2682 . . . 110.6 no
C267 C268 H2681 . . . 108.0 no
H2683 C268 H2681 . . . 110.1 no
H2682 C268 H2681 . . . 103.7 no
C267 C269 H2693 . . . 112.0 no
C267 C269 H2692 . . . 106.3 no
H2693 C269 H2692 . . . 111.2 no
C267 C269 H2691 . . . 108.2 no
H2693 C269 H2691 . . . 111.2 no
H2692 C269 H2691 . . . 107.7 no
C267 C270 H2701 . . . 113.4 no
C267 C270 H2702 . . . 107.4 no
H2701 C270 H2702 . . . 106.6 no
C267 C270 H2703 . . . 109.9 no
H2701 C270 H2703 . . . 112.5 no
H2702 C270 H2703 . . . 106.6 no
O1 C36 C37 . . . 108.0(7) no
O1 C36 H362 . . . 110.7 no
C37 C36 H362 . . . 109.7 no
O1 C36 H361 . . . 111.3 no
C37 C36 H361 . . . 110.2 no
H362 C36 H361 . . . 106.9 no
C36 C37 C38 . . . 112.6(6) no
C36 C37 H372 . . . 109.3 no
C38 C37 H372 . . . 110.4 no
C36 C37 H371 . . . 109.2 no
C38 C37 H371 . . . 109.0 no
H372 C37 H371 . . . 106.2 no
C37 C38 H381 . . . 111.9 no
C37 C38 H382 . . . 110.3 no
H381 C38 H382 . . . 108.4 no
C37 C38 H383 . . . 110.5 no
H381 C38 H383 . . . 107.4 no
H382 C38 H383 . . . 108.2 no
O1 C236 C237 . . . 114.4(17) no
O1 C236 H2362 . . . 110.8 no
C237 C236 H2362 . . . 112.2 no
O1 C236 H2361 . . . 106.8 no
C237 C236 H2361 . . . 105.9 no
H2362 C236 H2361 . . . 106.1 no
C236 C237 C238 . . . 109.8(17) no
C236 C237 H2372 . . . 109.1 no
C238 C237 H2372 . . . 105.5 no
C236 C237 H2371 . . . 109.2 no
C238 C237 H2371 . . . 109.1 no
H2372 C237 H2371 . . . 113.9 no
C237 C238 H2381 . . . 110.3 no
C237 C238 H2382 . . . 113.9 no
H2381 C238 H2382 . . . 109.2 no
C237 C238 H2383 . . . 109.9 no
H2381 C238 H2383 . . . 105.8 no
H2382 C238 H2383 . . . 107.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C71 . . 1.738(7) no
Cl2 C71 . . 1.742(6) no
O1 C31 . . 1.396(5) no
O1 C36 . . 1.435(8) no
O1 C31 . . 1.396(5) no
O1 C236 . . 1.459(18) no
O2 C32 . . 1.395(5) no
O2 C39 . . 1.446(5) no
O3 C33 . . 1.391(5) no
O3 C42 . . 1.426(5) no
O4 C34 . . 1.400(5) no
O4 C45 . . 1.439(5) no
O5 C35 . . 1.389(5) no
O5 C48 . . 1.439(5) no
O7 C103 . . 1.398(4) no
O7 C110 . . 1.443(4) no
O8 C104 . . 1.391(4) no
O8 C113 . . 1.448(4) no
O9 C105 . . 1.399(4) no
O9 C116 . . 1.435(5) no
O10 C106 . . 1.392(4) no
O10 C119 . . 1.448(5) no
C1 C2 . . 1.520(5) no
C1 C30 . . 1.396(6) no
C1 C35 . . 1.400(5) no
C2 C3 . . 1.529(5) no
C2 H21 . . 1.016 no
C2 H22 . . 1.007 no
C3 C4 . . 1.395(5) no
C3 C31 . . 1.393(5) no
C4 C5 . . 1.394(5) no
C4 H41 . . 0.970 no
C5 C6 . . 1.389(5) no
C5 C51 . . 1.536(6) no
C6 C7 . . 1.388(5) no
C6 H61 . . 0.977 no
C7 C8 . . 1.516(5) no
C7 C31 . . 1.402(5) no
C8 C9 . . 1.524(5) no
C8 H81 . . 1.005 no
C8 H82 . . 1.007 no
C9 C10 . . 1.394(6) no
C9 C32 . . 1.402(5) no
C10 C11 . . 1.398(6) no
C10 H101 . . 0.984 no
C11 C12 . . 1.399(6) no
C11 C55 . . 1.527(6) no
C12 C13 . . 1.398(6) no
C12 H121 . . 0.990 no
C13 C14 . . 1.521(5) no
C13 C32 . . 1.387(5) no
C14 C15 . . 1.518(5) no
C14 H141 . . 1.006 no
C14 H142 . . 1.009 no
C15 C16 . . 1.392(6) no
C15 C33 . . 1.401(6) no
C16 C17 . . 1.392(6) no
C16 H161 . . 0.988 no
C17 C18 . . 1.391(6) no
C17 C59 . . 1.531(6) no
C18 C19 . . 1.392(6) no
C18 H181 . . 0.983 no
C19 C20 . . 1.517(6) no
C19 C33 . . 1.392(5) no
C20 C21 . . 1.536(6) no
C20 H202 . . 1.003 no
C20 H201 . . 1.012 no
C21 C22 . . 1.391(6) no
C21 C34 . . 1.393(6) no
C22 C23 . . 1.395(6) no
C22 H221 . . 0.987 no
C23 C24 . . 1.399(6) no
C23 C63 . . 1.533(6) no
C24 C25 . . 1.404(6) no
C24 H241 . . 0.993 no
C25 C26 . . 1.503(6) no
C25 C34 . . 1.386(6) no
C26 C27 . . 1.525(5) no
C26 H261 . . 1.007 no
C26 H262 . . 0.991 no
C27 C28 . . 1.378(6) no
C27 C35 . . 1.397(6) no
C28 C29 . . 1.398(6) no
C28 H281 . . 0.990 no
C29 C30 . . 1.393(6) no
C29 C267 . . 1.52(3) no
C29 C30 . . 1.393(6) no
C29 C67 . . 1.537(18) no
C30 H301 . . 0.971 no
C39 C40 . . 1.485(6) no
C39 H392 . . 1.025 no
C39 H391 . . 1.006 no
C40 C41 . . 1.521(7) no
C40 H401 . . 1.014 no
C40 H402 . . 1.018 no
C41 H413 . . 0.985 no
C41 H412 . . 0.982 no
C41 H411 . . 1.002 no
C42 C43 . . 1.515(7) no
C42 H422 . . 1.040 no
C42 H421 . . 1.009 no
C43 C44 . . 1.430(9) no
C43 H431 . . 1.031 no
C43 H432 . . 1.036 no
C44 H441 . . 0.987 no
C44 H443 . . 1.029 no
C44 H442 . . 0.969 no
C45 C46 . . 1.510(7) no
C45 H451 . . 1.016 no
C45 H452 . . 1.014 no
C46 C47 . . 1.504(9) no
C46 H462 . . 1.010 no
C46 H461 . . 1.008 no
C47 H471 . . 0.983 no
C47 H473 . . 1.011 no
C47 H472 . . 0.993 no
C48 C49 . . 1.495(6) no
C48 H481 . . 1.018 no
C48 H482 . . 0.993 no
C49 C50 . . 1.511(7) no
C49 H492 . . 1.008 no
C49 H491 . . 1.005 no
C50 H501 . . 0.985 no
C50 H502 . . 1.003 no
C50 H503 . . 0.986 no
C51 C52 . . 1.527(6) no
C51 C53 . . 1.539(6) no
C51 C54 . . 1.536(6) no
C52 H522 . . 0.981 no
C52 H521 . . 0.985 no
C52 H523 . . 0.996 no
C53 H532 . . 0.976 no
C53 H531 . . 0.987 no
C53 H533 . . 0.983 no
C54 H543 . . 0.988 no
C54 H542 . . 1.002 no
C54 H541 . . 0.982 no
C55 C56 . . 1.515(7) no
C55 C57 . . 1.511(6) no
C55 C58 . . 1.527(7) no
C56 H563 . . 0.984 no
C56 H562 . . 0.988 no
C56 H561 . . 0.973 no
C57 H571 . . 0.977 no
C57 H572 . . 0.984 no
C57 H573 . . 0.982 no
C58 H582 . . 0.975 no
C58 H581 . . 1.001 no
C58 H583 . . 0.990 no
C59 C60 . . 1.526(7) no
C59 C61 . . 1.523(7) no
C59 C62 . . 1.539(6) no
C60 H602 . . 1.000 no
C60 H601 . . 0.988 no
C60 H603 . . 1.002 no
C61 H613 . . 0.976 no
C61 H612 . . 0.968 no
C61 H611 . . 1.003 no
C62 H623 . . 0.975 no
C62 H622 . . 0.991 no
C62 H621 . . 0.993 no
C63 C64 . . 1.544(6) no
C63 C65 . . 1.524(6) no
C63 C66 . . 1.529(6) no
C64 H641 . . 0.994 no
C64 H642 . . 0.984 no
C64 H643 . . 1.003 no
C65 H652 . . 0.997 no
C65 H651 . . 0.998 no
C65 H653 . . 0.977 no
C66 H662 . . 0.990 no
C66 H661 . . 0.989 no
C66 H663 . . 0.983 no
C71 H712 . . 1.009 no
C71 H711 . . 1.031 no
C72 C73 . . 1.518(5) no
C72 C101 . . 1.399(5) no
C72 C106 . . 1.391(5) no
C73 C74 . . 1.527(5) no
C73 H731 . . 0.997 no
C73 H732 . . 1.006 no
C74 C75 . . 1.388(5) no
C74 C102 . . 1.395(5) no
C75 C76 . . 1.397(6) no
C75 H751 . . 0.978 no
C76 C77 . . 1.394(6) no
C76 C122 . . 1.531(5) no
C77 C78 . . 1.400(5) no
C77 H771 . . 0.962 no
C78 C79 . . 1.516(5) no
C78 C102 . . 1.385(5) no
C79 C80 . . 1.523(5) no
C79 H791 . . 0.993 no
C79 H792 . . 1.016 no
C80 C81 . . 1.388(5) no
C80 C103 . . 1.396(5) no
C81 C82 . . 1.389(6) no
C81 H811 . . 0.968 no
C82 C83 . . 1.382(6) no
C82 C126 . . 1.533(5) no
C83 C84 . . 1.399(5) no
C83 H831 . . 0.964 no
C84 C85 . . 1.526(5) no
C84 C103 . . 1.404(5) no
C85 C86 . . 1.527(5) no
C85 H851 . . 1.007 no
C85 H852 . . 1.019 no
C86 C87 . . 1.407(5) no
C86 C104 . . 1.398(5) no
C87 C88 . . 1.387(5) no
C87 H871 . . 0.973 no
C88 C89 . . 1.384(5) no
C88 C130 . . 1.537(5) no
C89 C90 . . 1.404(5) no
C89 H891 . . 0.967 no
C90 C91 . . 1.523(5) no
C90 C104 . . 1.400(5) no
C91 C92 . . 1.514(5) no
C91 H911 . . 1.015 no
C91 H912 . . 0.992 no
C92 C93 . . 1.389(5) no
C92 C105 . . 1.400(5) no
C93 C94 . . 1.391(5) no
C93 H931 . . 0.978 no
C94 C95 . . 1.391(6) no
C94 C134 . . 1.539(5) no
C95 C96 . . 1.398(5) no
C95 H951 . . 0.974 no
C96 C97 . . 1.519(5) no
C96 C105 . . 1.388(5) no
C97 C98 . . 1.521(5) no
C97 H972 . . 1.003 no
C97 H971 . . 1.004 no
C98 C99 . . 1.390(5) no
C98 C106 . . 1.398(6) no
C99 C100 . . 1.393(6) no
C99 H991 . . 0.991 no
C100 C101 . . 1.387(6) no
C100 C138 . . 1.529(11) no
C100 C101 . . 1.387(6) no
C100 C338 . . 1.56(5) no
C101 H1011 . . 0.987 no
C102 O6 . . 1.393(4) no
C110 C111 . . 1.506(5) no
C110 H1101 . . 0.999 no
C110 H1102 . . 1.024 no
C111 C112 . . 1.519(6) no
C111 H1112 . . 1.010 no
C111 H1111 . . 1.005 no
C112 H1123 . . 0.989 no
C112 H1122 . . 0.984 no
C112 H1121 . . 0.984 no
C113 C114 . . 1.506(5) no
C113 H1131 . . 1.007 no
C113 H1132 . . 1.015 no
C114 C115 . . 1.515(6) no
C114 H1142 . . 1.016 no
C114 H1141 . . 1.002 no
C115 H1153 . . 0.956 no
C115 H1152 . . 0.992 no
C115 H1151 . . 1.000 no
C116 C117 . . 1.505(5) no
C116 H1161 . . 1.041 no
C116 H1162 . . 1.002 no
C117 C118 . . 1.516(6) no
C117 H1171 . . 1.001 no
C117 H1172 . . 1.017 no
C118 H1182 . . 0.985 no
C118 H1181 . . 0.980 no
C118 H1183 . . 0.979 no
C119 C120 . . 1.506(5) no
C119 H1192 . . 1.018 no
C119 H1191 . . 1.008 no
C120 C121 . . 1.500(6) no
C120 H1201 . . 1.023 no
C120 H1202 . . 1.002 no
C121 H1212 . . 0.981 no
C121 H1211 . . 0.988 no
C121 H1213 . . 0.976 no
C122 C123 . . 1.541(6) no
C122 C124 . . 1.522(6) no
C122 C125 . . 1.525(6) no
C123 H1232 . . 0.979 no
C123 H1231 . . 0.990 no
C123 H1233 . . 0.997 no
C124 H1241 . . 0.970 no
C124 H1243 . . 0.975 no
C124 H1242 . . 1.001 no
C125 H1251 . . 0.973 no
C125 H1253 . . 0.982 no
C125 H1252 . . 0.991 no
C126 C127 . . 1.533(6) no
C126 C128 . . 1.532(6) no
C126 C129 . . 1.544(6) no
C127 H1271 . . 0.988 no
C127 H1272 . . 0.995 no
C127 H1273 . . 0.988 no
C128 H1282 . . 0.985 no
C128 H1281 . . 0.995 no
C128 H1283 . . 0.986 no
C129 H1292 . . 0.976 no
C129 H1291 . . 0.977 no
C129 H1293 . . 0.987 no
C130 C131 . . 1.521(6) no
C130 C132 . . 1.533(6) no
C130 C133 . . 1.525(6) no
C131 H1311 . . 0.980 no
C131 H1313 . . 0.991 no
C131 H1312 . . 0.986 no
C132 H1321 . . 0.987 no
C132 H1323 . . 0.999 no
C132 H1322 . . 0.976 no
C133 H1331 . . 0.970 no
C133 H1332 . . 0.994 no
C133 H1333 . . 0.993 no
C134 C135 . . 1.611(8) no
C134 C136 . . 1.464(8) no
C134 C137 . . 1.555(8) no
C134 C335 . . 1.531(12) no
C134 C336 . . 1.626(12) no
C134 C337 . . 1.407(13) no
C135 H1352 . . 0.955 no
C135 H1351 . . 0.940 no
C135 H1353 . . 0.957 no
C136 H1362 . . 0.979 no
C136 H1361 . . 0.968 no
C136 H1363 . . 0.996 no
C137 H1371 . . 0.978 no
C137 H1373 . . 0.977 no
C137 H1372 . . 0.982 no
C335 H3351 . . 0.973 no
C335 H3353 . . 0.971 no
C335 H3352 . . 0.944 no
C336 H3361 . . 0.953 no
C336 H3362 . . 0.950 no
C336 H3363 . . 1.003 no
C337 H3372 . . 1.035 no
C337 H3371 . . 0.866 no
C337 H3373 . . 1.085 no
O6 C107 . . 1.439(15) no
O6 C207 . . 1.426(11) no
C107 C108 . . 1.544(16) no
C107 H1072 . . 1.037 no
C107 H1071 . . 1.013 no
C108 C109 . . 1.422(15) no
C108 H1081 . . 0.980 no
C108 H1082 . . 0.975 no
C109 H1093 . . 0.942 no
C109 H1092 . . 1.002 no
C109 H1091 . . 0.979 no
C207 C208 . . 1.532(12) no
C207 H2072 . . 0.957 no
C207 H2071 . . 1.002 no
C208 C209 . . 1.500(12) no
C208 H2081 . . 1.018 no
C208 H2082 . . 0.983 no
C209 H2093 . . 0.970 no
C209 H2092 . . 0.958 no
C209 H2091 . . 0.955 no
C138 C139 . . 1.532(9) no
C138 C140 . . 1.524(9) no
C138 C141 . . 1.517(9) no
C139 H1393 . . 0.983 no
C139 H1392 . . 0.977 no
C139 H1391 . . 0.986 no
C140 H1401 . . 0.981 no
C140 H1402 . . 0.995 no
C140 H1403 . . 0.971 no
C141 H1412 . . 0.967 no
C141 H1411 . . 0.995 no
C141 H1413 . . 0.989 no
C338 C339 . . 1.53(2) no
C338 C340 . . 1.53(2) no
C338 C341 . . 1.53(2) no
C339 H3392 . . 1.110 no
C339 H3391 . . 1.129 no
C339 H3393 . . 1.123 no
C340 H3403 . . 0.997 no
C340 H3402 . . 0.993 no
C340 H3401 . . 0.879 no
C341 H3413 . . 0.971 no
C341 H3412 . . 0.926 no
C341 H3411 . . 1.012 no
C67 C68 . . 1.545(11) no
C67 C69 . . 1.548(12) no
C67 C70 . . 1.533(12) no
C68 H681 . . 0.977 no
C68 H682 . . 0.950 no
C68 H683 . . 1.004 no
C69 H692 . . 0.966 no
C69 H691 . . 0.995 no
C69 H693 . . 0.963 no
C70 H702 . . 0.983 no
C70 H701 . . 0.984 no
C70 H703 . . 0.937 no
C267 C268 . . 1.529(17) no
C267 C269 . . 1.520(17) no
C267 C270 . . 1.533(17) no
C268 H2683 . . 0.919 no
C268 H2682 . . 1.018 no
C268 H2681 . . 1.018 no
C269 H2693 . . 0.934 no
C269 H2692 . . 0.976 no
C269 H2691 . . 0.995 no
C270 H2701 . . 0.942 no
C270 H2702 . . 1.026 no
C270 H2703 . . 0.968 no
C36 C37 . . 1.494(10) no
C36 H362 . . 0.992 no
C36 H361 . . 1.002 no
C37 C38 . . 1.506(8) no
C37 H372 . . 1.006 no
C37 H371 . . 0.996 no
C38 H381 . . 0.982 no
C38 H382 . . 0.969 no
C38 H383 . . 0.983 no
C236 C237 . . 1.509(18) no
C236 H2362 . . 0.970 no
C236 H2361 . . 1.024 no
C237 C238 . . 1.512(16) no
C237 H2372 . . 0.948 no
C237 H2371 . . 0.940 no
C238 H2381 . . 0.972 no
C238 H2382 . . 0.955 no
C238 H2383 . . 1.003 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C71 H711 O7 . . . 1.03 2.36 3.363(8) 163 yes
C48 H482 O1 . . . 0.99 2.60 3.351(5) 134 yes
C110 H1101 O8 . . . 1.00 2.57 3.361(5) 136 yes
C14 H142 O2 . . . 1.01 2.39 2.874(5) 109 no
C120 H1202 O9 . . . 1.00 2.57 3.371(5) 136 yes
C14 H142 O3 . . . 1.01 2.47 2.869(5) 103 yes
C73 H731 O6 . . . 1.00 2.42 2.862(5) 106 no
C73 H731 O10 . . . 1.00 2.50 2.918(5) 105 no
C85 H852 O7 . . . 1.02 2.42 2.900(5) 108 no
C85 H852 O8 . . . 1.02 2.46 2.924(5) 107 no
C97 H972 O9 . . . 1.00 2.43 2.896(5) 107 no
C97 H972 O10 . . . 1.00 2.46 2.829(5) 101 no
C38 H382 Cl1 . . . 0.97 2.92 3.795(5) 151 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139080582
