#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/15/7151557.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_7151557
loop_
_publ_author_name
'Asfari, Zouhair'
'Bilyk, Alexander'
'Bond, Cameron'
'Harrowfield, Jack M.'
'Koutsantonis, George A.'
'Lengkeek, Nigel'
'Mocerino, Mauro'
'Skelton, Brian W.'
'Sobolev, Alexandre N.'
'Strano, Simon'
'Vicens, Jacques'
'White, Allan H.'
_publ_section_title
;
 Factors influencing solvent adduct formation by calixarenes in the
 solid state.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              387
_journal_page_last               396
_journal_paper_doi               10.1039/b308214h
_journal_volume                  2
_journal_year                    2004
_chemical_formula_sum            'C55.5 H76 O8'
_chemical_formula_weight         871.21
_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             01-09-12
_audit_creation_method           Xtal3.6
_cell_angle_alpha                107.1940(10)
_cell_angle_beta                 108.9120(10)
_cell_angle_gamma                90.083(2)
_cell_formula_units_Z            8
_cell_length_a                   21.163(2)
_cell_length_b                   21.401(2)
_cell_length_c                   25.508(2)
_cell_measurement_reflns_used    7526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.4
_cell_volume                     10380.1(16)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .223
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            100479
_diffrn_reflns_theta_full        29.2
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         1.
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .073
_exptl_absorpt_correction_T_max  .860
_exptl_absorpt_correction_T_min  .703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       plate
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.794
_refine_diff_density_min         -.687
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.5
_refine_ls_goodness_of_fit_ref   1.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     2228
_refine_ls_number_reflns         21608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .201
_refine_ls_R_factor_gt           .107
_refine_ls_shift/su_max          .149
_refine_ls_shift/su_mean         .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .133
_refine_ls_wR_factor_ref         .12
_reflns_d_resolution_high        .728
_reflns_d_resolution_low         20.244
_reflns_Friedel_coverage         0
_reflns_limit_h_max              28
_reflns_limit_h_min              0
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              32
_reflns_limit_l_min              -34
_reflns_number_gt                21608
_reflns_number_total             45822
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b308214h.txt
_cod_data_source_block           moclx
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7151557
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_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_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O111 1.0483(2) .3349(2) .14181(18) .040(2) Uani ? ? 1.00000 ? ?
C111 1.0958(3) .3888(3) .1657(2) .034(3) Uani ? ? 1.00000 ? ?
C1111 1.0312(4) .3072(4) .0793(3) .063(4) Uani ? ? 1.00000 ? ?
C1112 .9792(4) .2498(5) .0576(4) .074(5) Uani ? ? 1.00000 ? ?
O1113 .9176(3) .2748(4) .0519(3) .108(4) Uani ? ? 1.00000 ? ?
C112 1.0745(3) .4508(3) .1783(3) .039(3) Uani ? ? 1.00000 ? ?
C113 1.1233(3) .5050(3) .2042(3) .043(3) Uani ? ? 1.00000 ? ?
C114 1.1923(3) .4989(3) .2180(3) .042(3) Uani ? ? 1.00000 ? ?
C1141 1.2451(3) .5587(4) .2496(4) .057(4) Uani ? ? 1.00000 ? ?
C1142 1.2188(5) .6211(4) .2391(6) .126(7) Uani ? ? 1.00000 ? ?
C1143 1.2690(5) .5663(5) .3157(4) .106(6) Uani ? ? 1.00000 ? ?
C1144 1.3059(4) .5490(4) .2295(5) .080(5) Uani ? ? 1.00000 ? ?
C115 1.2108(3) .4358(3) .2058(3) .039(3) Uani ? ? 1.00000 ? ?
C116 1.1642(3) .3799(3) .1802(3) .035(3) Uani ? ? 1.00000 ? ?
C11 1.1864(3) .3113(3) .1735(3) .035(3) Uani ? ? 1.00000 ? ?
O121 .8991(2) .3568(2) .15133(18) .039(2) Uani ? ? 1.00000 ? ?
C121 .9368(3) .3935(3) .2087(3) .037(3) Uani ? ? 1.00000 ? ?
C1211 .8330(3) .3754(3) .1305(3) .043(3) Uani ? ? 1.00000 ? ?
C1212 .8300(4) .4246(5) .1014(4) .085(5) Uani ? ? 1.00000 ? ?
O1213 .7616(4) .4394(4) .0800(3) .127(5) Uani ? ? 1.00000 ? ?
C122 .9273(3) .3774(3) .2552(3) .035(3) Uani ? ? 1.00000 ? ?
C123 .9632(3) .4154(3) .3110(3) .041(3) Uani ? ? 1.00000 ? ?
C124 1.0081(3) .4693(3) .3230(3) .041(3) Uani ? ? 1.00000 ? ?
C1241 1.0475(4) .5120(4) .3857(3) .055(4) Uani ? ? 1.00000 ? ?
C1242 1.0204(7) .5793(5) .3954(5) .124(7) Uani ? ? 1.00000 ? ?
C1243 1.0375(6) .4843(6) .4305(4) .120(7) Uani ? ? 1.00000 ? ?
C1244 1.1210(5) .5222(6) .3950(5) .120(7) Uani ? ? 1.00000 ? ?
C125 1.0174(3) .4820(3) .2755(3) .041(3) Uani ? ? 1.00000 ? ?
C126 .9834(3) .4450(3) .2185(3) .037(3) Uani ? ? 1.00000 ? ?
C12 1.0013(3) .4577(3) .1692(3) .043(3) Uani ? ? 1.00000 ? ?
O131 .9564(2) .2245(2) .18490(17) .040(2) Uani ? ? 1.00000 ? ?
C131 .9650(3) .2280(3) .2419(3) .032(3) Uani ? ? 1.00000 ? ?
C1311 .8968(4) .1838(4) .1425(3) .058(4) Uani ? ? 1.00000 ? ?
C1312 .9038(5) .1121(4) .1298(4) .079(5) Uani ? ? 1.00000 ? ?
O1313 .9467(4) .0889(3) .0993(3) .109(4) Uani ? ? 1.00000 ? ?
C132 1.0139(3) .1954(3) .2703(2) .028(3) Uani ? ? 1.00000 ? ?
C133 1.0205(3) .1990(3) .3273(3) .033(3) Uani ? ? 1.00000 ? ?
C134 .9808(3) .2354(3) .3572(3) .035(3) Uani ? ? 1.00000 ? ?
C1341 .9905(4) .2372(3) .4200(3) .046(3) Uani ? ? 1.00000 ? ?
C1342 .9771(5) .1677(4) .4216(4) .067(5) Uani ? ? 1.00000 ? ?
C1343 .9452(5) .2816(4) .4462(3) .068(5) Uani ? ? 1.00000 ? ?
C1344 1.0636(5) .2652(5) .4595(3) .081(5) Uani ? ? 1.00000 ? ?
C135 .9349(3) .2704(3) .3283(3) .037(3) Uani ? ? 1.00000 ? ?
C136 .9262(3) .2687(3) .2713(3) .034(3) Uani ? ? 1.00000 ? ?
C13 .8832(3) .3155(3) .2448(3) .037(3) Uani ? ? 1.00000 ? ?
O141 1.0949(2) .1975(2) .15035(16) .0348(19) Uani ? ? 1.00000 ? ?
C141 1.1315(3) .2322(3) .2081(2) .029(3) Uani ? ? 1.00000 ? ?
C1411 1.1270(4) .1428(3) .1269(3) .049(3) Uani ? ? 1.00000 ? ?
C1412 1.0968(6) .1286(5) .0540(7) .172(8) Uani ? ? 1.00000 ? ?
O1413 1.0445(6) .0939(4) .0434(4) .159(6) Uani ? ? 1.00000 ? ?
C142 1.1780(3) .2858(3) .2202(2) .030(3) Uani ? ? 1.00000 ? ?
C143 1.2159(3) .3181(3) .2778(3) .031(3) Uani ? ? 1.00000 ? ?
C144 1.2094(3) .3003(3) .3240(3) .031(3) Uani ? ? 1.00000 ? ?
C1441 1.2554(3) .3344(3) .3873(3) .038(3) Uani ? ? 1.00000 ? ?
C1442 1.3095(5) .2901(4) .4040(4) .082(5) Uani ? ? 1.00000 ? ?
C1443 1.2876(4) .4017(4) .3957(3) .060(4) Uani ? ? 1.00000 ? ?
C1444 1.2144(5) .3441(5) .4286(3) .080(5) Uani ? ? 1.00000 ? ?
C145 1.1611(3) .2489(3) .3106(2) .031(3) Uani ? ? 1.00000 ? ?
C146 1.1207(3) .2147(3) .2533(2) .026(2) Uani ? ? 1.00000 ? ?
C14 1.0639(3) .1636(3) .2426(3) .031(3) Uani ? ? 1.00000 ? ?
O211 .5527(2) .2641(2) .14173(17) .035(2) Uani ? ? 1.00000 ? ?
C211 .6004(3) .2279(3) .1676(3) .033(3) Uani ? ? 1.00000 ? ?
C2111 .5382(4) .2483(4) .0802(3) .051(4) Uani ? ? 1.00000 ? ?
C2112 .4833(4) .2874(4) .0566(3) .062(4) Uani ? ? 1.00000 ? ?
O2113 .4211(3) .2586(3) .0508(2) .080(3) Uani ? ? 1.00000 ? ?
C212 .6686(3) .2472(3) .1844(3) .032(3) Uani ? ? 1.00000 ? ?
C213 .7137(3) .2099(3) .2107(3) .040(3) Uani ? ? 1.00000 ? ?
C214 .6936(3) .1547(3) .2221(3) .045(3) Uani ? ? 1.00000 ? ?
C2141 .7458(4) .1166(4) .2542(4) .063(4) Uani ? ? 1.00000 ? ?
C2142 .8065(5) .1100(5) .2343(5) .094(6) Uani ? ? 1.00000 ? ?
C2144 .7704(6) .1559(7) .3198(5) .122(8) Uani ? ? 1.00000 ? ?
C2143 .7174(5) .0490(6) .2464(8) .178(10) Uani ? ? 1.00000 ? ?
C215 .6255(3) .1378(3) .2059(3) .043(3) Uani ? ? 1.00000 ? ?
C216 .5777(3) .1737(3) .1790(3) .037(3) Uani ? ? 1.00000 ? ?
C21 .5032(3) .1601(3) .1677(3) .039(3) Uani ? ? 1.00000 ? ?
O221 .6000(2) .4054(2) .15030(17) .0332(19) Uani ? ? 1.00000 ? ?
C221 .6351(3) .4133(3) .2087(2) .026(2) Uani ? ? 1.00000 ? ?
C2211 .6319(4) .4444(4) .1267(3) .049(3) Uani ? ? 1.00000 ? ?
C2212 .6033(4) .4181(5) .0599(4) .085(5) Uani ? ? 1.00000 ? ?
O2213 .5396(3) .4317(4) .0369(3) .105(4) Uani ? ? 1.00000 ? ?
C222 .6223(3) .4638(3) .2520(2) .026(2) Uani ? ? 1.00000 ? ?
C223 .6627(3) .4727(3) .3107(2) .028(3) Uani ? ? 1.00000 ? ?
C224 .7119(3) .4334(3) .3263(3) .029(3) Uani ? ? 1.00000 ? ?
C2241 .7576(3) .4468(3) .3897(3) .040(3) Uani ? ? 1.00000 ? ?
C2242 .8148(6) .4979(7) .4025(5) .156(9) Uani ? ? 1.00000 ? ?
C2243 .7858(6) .3859(5) .4020(4) .111(6) Uani ? ? 1.00000 ? ?
C2244 .7220(6) .4753(6) .4315(4) .126(7) Uani ? ? 1.00000 ? ?
C225 .7191(3) .3805(3) .2812(3) .032(3) Uani ? ? 1.00000 ? ?
C226 .6820(3) .3704(3) .2230(3) .028(3) Uani ? ? 1.00000 ? ?
C22 .6914(3) .3104(3) .1773(3) .033(3) Uani ? ? 1.00000 ? ?
O231 .4571(2) .4021(2) .17968(16) .0337(19) Uani ? ? 1.00000 ? ?
C231 .4646(3) .4396(3) .2367(2) .028(3) Uani ? ? 1.00000 ? ?
C2311 .3989(4) .4134(3) .1370(3) .048(3) Uani ? ? 1.00000 ? ?
C2312 .4061(4) .4755(4) .1246(3) .061(4) Uani ? ? 1.00000 ? ?
O2313 .4526(4) .4768(3) .0957(3) .095(4) Uani ? ? 1.00000 ? ?
C232 .4255(3) .4207(3) .2657(3) .028(3) Uani ? ? 1.00000 ? ?
C233 .4316(3) .4600(3) .3215(3) .030(3) Uani ? ? 1.00000 ? ?
C234 .4774(3) .5162(3) .3507(2) .028(3) Uani ? ? 1.00000 ? ?
C2341 .4857(3) .5604(3) .4125(3) .035(3) Uani ? ? 1.00000 ? ?
C2342 .4720(4) .6304(3) .4117(3) .048(3) Uani ? ? 1.00000 ? ?
C2343 .4381(4) .5355(3) .4375(3) .045(3) Uani ? ? 1.00000 ? ?
C2344 .5573(3) .5616(4) .4529(3) .048(3) Uani ? ? 1.00000 ? ?
C235 .5186(3) .5310(3) .3215(2) .028(3) Uani ? ? 1.00000 ? ?
C236 .5132(3) .4929(3) .2649(2) .027(3) Uani ? ? 1.00000 ? ?
C23 .5650(3) .5059(3) .2384(3) .030(3) Uani ? ? 1.00000 ? ?
O241 .3990(2) .2474(2) .14779(18) .0353(19) Uani ? ? 1.00000 ? ?
C241 .4363(3) .2515(3) .2055(3) .031(3) Uani ? ? 1.00000 ? ?
C2411 .3324(3) .2155(3) .1277(3) .045(3) Uani ? ? 1.00000 ? ?
C2412 .3278(4) .1449(4) .0995(4) .069(4) Uani ? ? 1.00000 ? ?
O2413 .2587(3) .1166(3) .0806(3) .103(4) Uani ? ? 1.00000 ? ?
C242 .4839(3) .2084(3) .2163(3) .033(3) Uani ? ? 1.00000 ? ?
C243 .5188(3) .2121(3) .2733(3) .036(3) Uani ? ? 1.00000 ? ?
C244 .5095(3) .2592(3) .3209(3) .036(3) Uani ? ? 1.00000 ? ?
C2441 .5488(4) .2642(3) .3838(3) .051(4) Uani ? ? 1.00000 ? ?
C2442 .5087(7) .2278(9) .4058(6) .186(12) Uani ? ? 1.00000 ? ?
C2443 .5639(8) .3343(6) .4217(4) .185(9) Uani ? ? 1.00000 ? ?
C2444 .6149(6) .2345(6) .3898(4) .124(7) Uani ? ? 1.00000 ? ?
C245 .4627(3) .3034(3) .3075(3) .035(3) Uani ? ? 1.00000 ? ?
C246 .4264(3) .3002(3) .2507(3) .031(3) Uani ? ? 1.00000 ? ?
C24 .3828(3) .3554(3) .2405(3) .032(3) Uani ? ? 1.00000 ? ?
O311 .9194(2) -.2533(2) .14553(19) .044(2) Uani ? ? 1.00000 ? ?
C311 .8915(3) -.2869(3) .1728(3) .039(3) Uani ? ? 1.00000 ? ?
C3111 .8961(5) -.2862(4) .0835(4) .076(5) Uani ? ? 1.00000 ? ?
C3112 .9341(5) -.2484(4) .0582(3) .082(5) Uani ? ? 1.00000 ? ?
O3113 .9122(3) -.1879(3) .0604(2) .073(3) Uani ? ? 1.00000 ? ?
C312 .9229(3) -.3379(3) .1902(3) .046(3) Uani ? ? 1.00000 ? ?
C313 .8936(3) -.3721(3) .2167(3) .044(3) Uani ? ? 1.00000 ? ?
C314 .8334(3) -.3560(3) .2267(3) .036(3) Uani ? ? 1.00000 ? ?
C3141 .8040(3) -.3923(3) .2589(3) .043(3) Uani ? ? 1.00000 ? ?
C3142 .7286(4) -.3886(3) .2439(4) .056(4) Uani ? ? 1.00000 ? ?
C3143 .8158(4) -.4654(3) .2428(4) .057(4) Uani ? ? 1.00000 ? ?
C3144 .8394(4) -.3593(4) .3243(3) .067(4) Uani ? ? 1.00000 ? ?
C315 .8044(3) -.3032(3) .2100(3) .035(3) Uani ? ? 1.00000 ? ?
C316 .8326(3) -.2675(3) .1841(3) .035(3) Uani ? ? 1.00000 ? ?
C31 .8043(3) -.2074(3) .1708(3) .034(3) Uani ? ? 1.00000 ? ?
O321 1.0687(2) -.2704(2) .15133(19) .042(2) Uani ? ? 1.00000 ? ?
C321 1.0807(3) -.2587(3) .2105(3) .038(3) Uani ? ? 1.00000 ? ?
C3211 1.1171(4) -.3110(4) .1323(3) .064(4) Uani ? ? 1.00000 ? ?
C3212 1.1060(5) -.3215(5) .0717(4) .078(5) Uani ? ? 1.00000 ? ?
O3213 1.1318(3) -.2575(3) .0694(3) .089(4) Uani ? ? 1.00000 ? ?
C322 1.1243(3) -.2057(3) .2509(3) .033(3) Uani ? ? 1.00000 ? ?
C323 1.1379(3) -.1975(3) .3098(3) .042(3) Uani ? ? 1.00000 ? ?
C324 1.1075(4) -.2385(3) .3294(3) .051(4) Uani ? ? 1.00000 ? ?
C3241 1.1239(5) -.2294(4) .3952(4) .073(5) Uani ? ? 1.00000 ? ?
C3242 1.1677(7) -.2838(6) .4104(5) .116(7) Uani ? ? 1.00000 ? ?
C3243 1.0588(6) -.2364(6) .4078(5) .120(8) Uani ? ? 1.00000 ? ?
C3244 1.1634(7) -.1625(5) .4333(4) .126(8) Uani ? ? 1.00000 ? ?
C325 1.0614(4) -.2890(3) .2876(4) .056(4) Uani ? ? 1.00000 ? ?
C326 1.0465(3) -.3000(3) .2287(3) .045(3) Uani ? ? 1.00000 ? ?
C32 .9911(4) -.3533(3) .1841(4) .063(4) Uani ? ? 1.00000 ? ?
O331 1.0329(2) -.1070(2) .17255(17) .036(2) Uani ? ? 1.00000 ? ?
C331 1.0702(3) -.0700(3) .2295(2) .029(3) Uani ? ? 1.00000 ? ?
C3311 1.0618(4) -.0968(4) .1294(3) .062(4) Uani ? ? 1.00000 ? ?
C3312 1.0465(4) -.0377(4) .1173(3) .065(4) Uani ? ? 1.00000 ? ?
O3313 .9793(3) -.0365(3) .0846(3) .085(3) Uani ? ? 1.00000 ? ?
C332 1.0424(3) -.0170(3) .2587(2) .028(3) Uani ? ? 1.00000 ? ?
C333 1.0813(3) .0208(3) .3150(2) .029(3) Uani ? ? 1.00000 ? ?
C334 1.1458(3) .0073(3) .3432(2) .029(3) Uani ? ? 1.00000 ? ?
C3341 1.1865(3) .0518(3) .4046(3) .035(3) Uani ? ? 1.00000 ? ?
C3342 1.1974(3) .1217(3) .4031(3) .046(3) Uani ? ? 1.00000 ? ?
C3343 1.2555(4) .0294(4) .4287(3) .054(4) Uani ? ? 1.00000 ? ?
C3344 1.1478(4) .0523(4) .4462(3) .054(4) Uani ? ? 1.00000 ? ?
C335 1.1690(3) -.0480(3) .3132(3) .030(3) Uani ? ? 1.00000 ? ?
C336 1.1317(3) -.0883(3) .2577(2) .025(2) Uani ? ? 1.00000 ? ?
C33 1.1545(3) -.1541(3) .2333(3) .031(3) Uani ? ? 1.00000 ? ?
O341 .8686(2) -.1057(2) .14496(17) .0338(19) Uani ? ? 1.00000 ? ?
C341 .8790(3) -.0992(3) .2035(2) .029(3) Uani ? ? 1.00000 ? ?
C3411 .8118(4) -.0739(4) .1210(3) .055(4) Uani ? ? 1.00000 ? ?
C3412 .8067(4) -.0758(4) .0606(3) .065(4) Uani ? ? 1.00000 ? ?
O3413 .7935(3) -.1425(3) .0213(3) .092(4) Uani ? ? 1.00000 ? ?
C342 .8452(3) -.1453(3) .2169(3) .031(3) Uani ? ? 1.00000 ? ?
C343 .8533(3) -.1344(3) .2755(3) .033(3) Uani ? ? 1.00000 ? ?
C344 .8931(3) -.0801(3) .3197(3) .035(3) Uani ? ? 1.00000 ? ?
C3441 .8967(4) -.0674(3) .3831(3) .051(4) Uani ? ? 1.00000 ? ?
C3442 .8660(12) -.0093(9) .4019(7) .153(14) Uani ? ? .699(8) ? ?
C3443 .8734(8) -.1299(7) .3929(5) .093(8) Uani ? ? .699(8) ? ?
C3444 .9747(8) -.0576(8) .4212(5) .095(8) Uani ? ? .699(8) ? ?
C3442' .8151(12) -.0608(11) .3819(10) .046(6) Uiso ? ? .301(8) ? ?
C3443' .9355(16) -.0023(15) .4245(13) .080(9) Uiso ? ? .301(8) ? ?
C3444' .9140(14) -.1151(13) .4045(12) .066(8) Uiso ? ? .301(8) ? ?
C345 .9292(3) -.0384(3) .3045(3) .034(3) Uani ? ? 1.00000 ? ?
C346 .9239(3) -.0478(3) .2465(2) .027(3) Uani ? ? 1.00000 ? ?
C34 .9697(3) -.0050(3) .2327(3) .032(3) Uani ? ? 1.00000 ? ?
O411 .4138(2) -.1465(2) .14294(17) .038(2) Uani ? ? 1.00000 ? ?
C411 .3867(3) -.0928(3) .1702(2) .031(3) Uani ? ? 1.00000 ? ?
C4111 .3878(4) -.1610(4) .0811(3) .062(4) Uani ? ? 1.00000 ? ?
C4112 .4323(6) -.2132(4) .0559(3) .087(5) Uani ? ? 1.00000 ? ?
O4113 .4138(3) -.2720(3) .0599(2) .075(3) Uani ? ? 1.00000 ? ?
C412 .3299(3) -.1031(3) .1842(2) .028(3) Uani ? ? 1.00000 ? ?
C413 .3042(3) -.0481(3) .2111(3) .032(3) Uani ? ? 1.00000 ? ?
C414 .3328(3) .0160(3) .2248(3) .030(3) Uani ? ? 1.00000 ? ?
C4141 .3050(3) .0759(3) .2576(3) .039(3) Uani ? ? 1.00000 ? ?
C4142 .3158(4) .1361(3) .2401(4) .060(4) Uani ? ? 1.00000 ? ?
C4143 .3426(4) .0894(4) .3230(3) .067(4) Uani ? ? 1.00000 ? ?
C4144 .2304(4) .0634(3) .2453(3) .053(4) Uani ? ? 1.00000 ? ?
C415 .3908(3) .0239(3) .2119(3) .034(3) Uani ? ? 1.00000 ? ?
C416 .4189(3) -.0299(3) .1851(3) .034(3) Uani ? ? 1.00000 ? ?
C41 .4856(3) -.0219(3) .1765(3) .043(3) Uani ? ? 1.00000 ? ?
O421 .3678(2) -.29029(19) .14678(16) .0317(18) Uani ? ? 1.00000 ? ?
C421 .3787(3) -.2558(3) .2056(2) .029(3) Uani ? ? 1.00000 ? ?
C4211 .3131(4) -.3403(3) .1240(3) .048(3) Uani ? ? 1.00000 ? ?
C4212 .3087(5) -.3808(4) .0623(3) .070(4) Uani ? ? 1.00000 ? ?
O4213 .2938(3) -.3438(3) .0232(3) .094(4) Uani ? ? 1.00000 ? ?
C422 .4244(3) -.2769(3) .2485(3) .028(3) Uani ? ? 1.00000 ? ?
C423 .4303(3) -.2454(3) .3064(3) .033(3) Uani ? ? 1.00000 ? ?
C424 .3941(3) -.1932(3) .3228(3) .033(3) Uani ? ? 1.00000 ? ?
C4241 .3967(3) -.1626(3) .3856(3) .043(3) Uani ? ? 1.00000 ? ?
C4242 .3433(8) -.2008(8) .3949(5) .197(11) Uani ? ? 1.00000 ? ?
C4243 .3845(8) -.0929(5) .3992(4) .146(8) Uani ? ? 1.00000 ? ?
C4244 .4618(5) -.1692(5) .4287(3) .097(6) Uani ? ? 1.00000 ? ?
C425 .3525(3) -.1709(3) .2779(3) .030(3) Uani ? ? 1.00000 ? ?
C426 .3444(3) -.2009(3) .2198(2) .028(3) Uani ? ? 1.00000 ? ?
C42 .3017(3) -.1720(3) .1738(3) .032(3) Uani ? ? 1.00000 ? ?
O431 .5335(2) -.2700(2) .17246(16) .0339(19) Uani ? ? 1.00000 ? ?
C431 .5701(3) -.2664(3) .2294(2) .030(3) Uani ? ? 1.00000 ? ?
C4311 .5631(4) -.3100(4) .1307(3) .057(4) Uani ? ? 1.00000 ? ?
C4312 .5483(4) -.3802(4) .1170(3) .070(4) Uani ? ? 1.00000 ? ?
O4313 .4815(3) -.4043(3) .0844(3) .079(3) Uani ? ? 1.00000 ? ?
C432 .6320(3) -.2276(3) .2580(2) .028(3) Uani ? ? 1.00000 ? ?
C433 .6693(3) -.2288(3) .3139(3) .031(3) Uani ? ? 1.00000 ? ?
C434 .6463(3) -.2633(3) .3437(2) .026(2) Uani ? ? 1.00000 ? ?
C4341 .6866(3) -.2638(3) .4052(2) .030(3) Uani ? ? 1.00000 ? ?
C4342 .6969(3) -.3340(3) .4049(3) .043(3) Uani ? ? 1.00000 ? ?
C4343 .6482(3) -.2334(3) .4467(3) .043(3) Uani ? ? 1.00000 ? ?
C4344 .7562(3) -.2245(3) .4288(3) .039(3) Uani ? ? 1.00000 ? ?
C435 .5814(3) -.2969(3) .3148(2) .028(3) Uani ? ? 1.00000 ? ?
C436 .5426(3) -.2988(3) .2590(2) .028(3) Uani ? ? 1.00000 ? ?
C43 .4703(3) -.3290(3) .2341(3) .032(3) Uani ? ? 1.00000 ? ?
O441 .5687(2) -.1242(2) .14832(18) .041(2) Uani ? ? 1.00000 ? ?
C4411 .6171(4) -.0953(4) .1303(4) .067(5) Uani ? ? 1.00000 ? ?
C4412 .6083(5) -.1268(4) .0691(4) .078(5) Uani ? ? 1.00000 ? ?
O4413 .6340(3) -.1923(3) .0673(3) .093(4) Uani ? ? 1.00000 ? ?
C441 .5786(3) -.0936(3) .2067(3) .032(3) Uani ? ? 1.00000 ? ?
C442 .5411(3) -.0414(3) .2217(3) .035(3) Uani ? ? 1.00000 ? ?
C443 .5529(3) -.0105(3) .2812(3) .043(3) Uani ? ? 1.00000 ? ?
C444 .5986(3) -.0296(3) .3240(3) .039(3) Uani ? ? 1.00000 ? ?
C4441 .6104(4) .0052(3) .3897(3) .057(4) Uani ? ? 1.00000 ? ?
C4442 .6692(8) .0535(9) .4147(6) .220(11) Uani ? ? 1.00000 ? ?
C4443 .5522(6) .0408(6) .3987(4) .119(7) Uani ? ? 1.00000 ? ?
C4444 .6175(8) -.0445(5) .4220(4) .134(8) Uani ? ? 1.00000 ? ?
C445 .6323(3) -.0829(3) .3067(3) .036(3) Uani ? ? 1.00000 ? ?
C446 .6225(3) -.1160(3) .2493(3) .031(3) Uani ? ? 1.00000 ? ?
C44 .6548(3) -.1791(3) .2333(3) .033(3) Uani ? ? 1.00000 ? ?
C101 .2705(3) .3809(4) -.0150(3) .068(4) Uiso ? ? .60000 ? ?
C1011 .3182(5) .3623(7) -.0495(5) .086(5) Uiso ? ? .60000 ? ?
C102 .2340(5) .4349(3) -.0187(3) .073(4) Uiso ? ? .60000 ? ?
C103 .1902(5) .4520(5) .0130(4) .079(4) Uiso ? ? .60000 ? ?
C104 .1829(4) .4153(6) .0483(4) .084(5) Uiso ? ? .60000 ? ?
C105 .2196(5) .3614(5) .0520(4) .084(5) Uiso ? ? .60000 ? ?
C106 .2634(5) .3442(3) .0202(3) .084(5) Uiso ? ? .60000 ? ?
H1011a .3533(5) .3435(9) -.0271(6) .14200 Uiso ? ? .60000 ? ?
H1011b .2955(7) .3313(7) -.0866(4) .14200 Uiso ? ? .60000 ? ?
H1011c .3357(6) .4003(9) -.0544(6) .14200 Uiso ? ? .60000 ? ?
H102 .2389(7) .4598(5) -.0426(4) .10200 Uiso ? ? .60000 ? ?
H103 .1653(7) .4886(6) .0105(5) .10800 Uiso ? ? .60000 ? ?
H104 .1532(6) .4270(8) .0699(5) .11600 Uiso ? ? .60000 ? ?
H105 .2148(7) .3365(6) .0760(5) .12100 Uiso ? ? .60000 ? ?
H106 .2883(7) .3076(4) .0227(4) .11700 Uiso ? ? .60000 ? ?
C101' .1714(7) .4627(7) -.0191(7) .115(10) Uiso ? ? .40000 ? ?
C1011' .2267(11) .4476(13) -.0458(11) .48(6) Uiso ? ? .40000 ? ?
C102' .1111(9) .4819(8) -.0500(6) .125(11) Uiso ? ? .40000 ? ?
C103' .0604(7) .4957(9) -.0255(9) .103(9) Uiso ? ? .40000 ? ?
C104' .0699(9) .4903(10) .0298(9) .123(10) Uiso ? ? .40000 ? ?
C105' .1302(11) .4710(10) .0606(7) .102(9) Uiso ? ? .40000 ? ?
C106' .1809(8) .4572(8) .0362(7) .096(8) Uiso ? ? .40000 ? ?
H1011'a .2137(14) .4569(15) -.0818(12) .34700 Uiso ? ? .40000 ? ?
H1011'b .2671(10) .4740(15) -.0198(14) .41700 Uiso ? ? .40000 ? ?
H1011'c .2335(13) .4024(14) -.0524(13) .41700 Uiso ? ? .40000 ? ?
H102' .1047(13) .4856(12) -.0876(7) .20500 Uiso ? ? .40000 ? ?
H103' .0195(9) .5088(13) -.0464(12) .17900 Uiso ? ? .40000 ? ?
H104' .0355(12) .4997(15) .0464(13) .19300 Uiso ? ? .40000 ? ?
H105' .1366(15) .4673(14) .0982(8) .15700 Uiso ? ? .40000 ? ?
H106' .2218(10) .4440(11) .0571(9) .10800 Uiso ? ? .40000 ? ?
C201 .7695(4) .1054(5) -.0142(3) .076(4) Uiso ? ? .60000 ? ?
C2011 .8163(6) .1017(10) -.0490(6) .111(6) Uiso ? ? .60000 ? ?
C202 .7649(6) .1657(4) .0247(4) .082(5) Uiso ? ? .60000 ? ?
C203 .7218(7) .1690(5) .0568(4) .089(5) Uiso ? ? .60000 ? ?
C204 .6832(5) .1121(8) .0500(5) .075(4) Uiso ? ? .60000 ? ?
C205 .6878(6) .0520(6) .0113(4) .105(6) Uiso ? ? .60000 ? ?
C206 .7310(6) .0486(3) -.0208(3) .075(4) Uiso ? ? .60000 ? ?
H2011a .8523(5) .1361(13) -.0307(7) .18500 Uiso ? ? .60000 ? ?
H2011b .8345(8) .0607(12) -.0534(7) .18500 Uiso ? ? .60000 ? ?
H2011c .7912(7) .1047(10) -.0864(5) .18500 Uiso ? ? .60000 ? ?
H202 .7911(9) .2043(5) .0292(5) .12600 Uiso ? ? .60000 ? ?
H203 .7187(11) .2098(6) .0831(5) .13400 Uiso ? ? .60000 ? ?
H204 .6539(6) .1144(12) .0718(6) .11200 Uiso ? ? .60000 ? ?
H205 .6616(8) .0134(8) .0067(6) .15600 Uiso ? ? .60000 ? ?
H206 .7342(10) .0077(4) -.0471(4) .11200 Uiso ? ? .60000 ? ?
C201' .5558(6) .0044(8) -.0020(7) .131(11) Uiso ? ? .40000 ? ?
C2011' .4928(7) -.0238(14) -.0168(11) .26(3) Uiso ? ? .40000 ? ?
C202' .5863(9) .0511(8) .0528(7) .137(12) Uiso ? ? .40000 ? ?
C203' .6517(10) .0802(8) .0682(7) .092(8) Uiso ? ? .40000 ? ?
C204' .6866(7) .0627(12) .0287(9) .066(6) Uiso ? ? .40000 ? ?
C205' .6560(9) .0160(11) -.0261(9) .075(6) Uiso ? ? .40000 ? ?
C206' .5907(9) -.0132(7) -.0415(6) .101(8) Uiso ? ? .40000 ? ?
H2011'a .4673(7) .0101(18) -.0037(14) .42000 Uiso ? ? .40000 ? ?
H2011'b .4933(10) -.0566(15) .0016(12) .42000 Uiso ? ? .40000 ? ?
H2011'c .4740(10) -.0432(15) -.0579(11) .42000 Uiso ? ? .40000 ? ?
H202' .5626(13) .0630(12) .0796(9) .20100 Uiso ? ? .40000 ? ?
H203' .6725(15) .1119(11) .1055(8) .12500 Uiso ? ? .40000 ? ?
H204' .7310(8) .0824(16) .0391(13) .11200 Uiso ? ? .40000 ? ?
H205' .6797(12) .0041(16) -.0529(11) .11200 Uiso ? ? .40000 ? ?
H206' .5700(14) -.0448(9) -.0787(7) .14400 Uiso ? ? .40000 ? ?
H1111a 1.07197 .29395 .07044 .08900 Uiso ? ? 1.00000 ? ?
H1111b 1.01558 .33982 .06044 .08900 Uiso ? ? 1.00000 ? ?
H1112a .98858 .22268 .08363 .09800 Uiso ? ? 1.00000 ? ?
H1112b .97909 .21945 .01994 .09800 Uiso ? ? 1.00000 ? ?
H113 1.10883 .54889 .21275 .06100 Uiso ? ? 1.00000 ? ?
H1142a 1.25208 .65801 .25855 .19100 Uiso ? ? 1.00000 ? ?
H1142b 1.18068 .63049 .25088 .19100 Uiso ? ? 1.00000 ? ?
H1142c 1.20457 .61575 .19745 .19100 Uiso ? ? 1.00000 ? ?
H1143a 1.30426 .60125 .33767 .16700 Uiso ? ? 1.00000 ? ?
H1143b 1.28932 .52565 .32139 .16700 Uiso ? ? 1.00000 ? ?
H1143c 1.23405 .57099 .33028 .16700 Uiso ? ? 1.00000 ? ?
H1144a 1.33966 .58471 .24904 .13000 Uiso ? ? 1.00000 ? ?
H1144b 1.29226 .54203 .18806 .13000 Uiso ? ? 1.00000 ? ?
H1144c 1.32561 .50946 .23570 .13000 Uiso ? ? 1.00000 ? ?
H115 1.25796 .42980 .21534 .05500 Uiso ? ? 1.00000 ? ?
H11a 1.15971 .28201 .13550 .05200 Uiso ? ? 1.00000 ? ?
H11b 1.23226 .31231 .17529 .05200 Uiso ? ? 1.00000 ? ?
H1211a .81646 .39169 .16208 .06400 Uiso ? ? 1.00000 ? ?
H1211b .80289 .33616 .10336 .06400 Uiso ? ? 1.00000 ? ?
H1212a .84804 .40953 .06890 .11400 Uiso ? ? 1.00000 ? ?
H1212b .85972 .46504 .12733 .11400 Uiso ? ? 1.00000 ? ?
H123 .95695 .40484 .34419 .05900 Uiso ? ? 1.00000 ? ?
H1242a 1.04345 .60851 .43365 .17700 Uiso ? ? 1.00000 ? ?
H1242b .97360 .57608 .38883 .17700 Uiso ? ? 1.00000 ? ?
H1242c 1.02768 .59993 .36799 .17700 Uiso ? ? 1.00000 ? ?
H1243a 1.06220 .51188 .46910 .17100 Uiso ? ? 1.00000 ? ?
H1243b 1.05160 .44133 .42565 .17100 Uiso ? ? 1.00000 ? ?
H1243c .99064 .48120 .42686 .17100 Uiso ? ? 1.00000 ? ?
H1244a 1.14483 .54863 .43484 .18200 Uiso ? ? 1.00000 ? ?
H1244b 1.12771 .54429 .36986 .18200 Uiso ? ? 1.00000 ? ?
H1244c 1.13919 .48114 .38821 .18200 Uiso ? ? 1.00000 ? ?
H125 1.05061 .51817 .28338 .06000 Uiso ? ? 1.00000 ? ?
H12a .97437 .42758 .13233 .06000 Uiso ? ? 1.00000 ? ?
H12b .99199 .50174 .16774 .06000 Uiso ? ? 1.00000 ? ?
H1311a .88501 .19497 .10703 .08600 Uiso ? ? 1.00000 ? ?
H1311b .85950 .19291 .15712 .08600 Uiso ? ? 1.00000 ? ?
H1312a .85910 .08760 .10879 .09800 Uiso ? ? 1.00000 ? ?
H1312b .91856 .10203 .16713 .09800 Uiso ? ? 1.00000 ? ?
H133 1.05428 .17536 .34732 .04900 Uiso ? ? 1.00000 ? ?
H1342a .98217 .16787 .46008 .11100 Uiso ? ? 1.00000 ? ?
H1342b 1.00610 .13916 .40720 .11100 Uiso ? ? 1.00000 ? ?
H1342c .93115 .14998 .39705 .11100 Uiso ? ? 1.00000 ? ?
H1343a .95208 .28121 .48518 .11200 Uiso ? ? 1.00000 ? ?
H1343b .89847 .26541 .42346 .11200 Uiso ? ? 1.00000 ? ?
H1343c .95245 .32528 .44669 .11200 Uiso ? ? 1.00000 ? ?
H1344a 1.07122 .26760 .49870 .12300 Uiso ? ? 1.00000 ? ?
H1344b 1.07298 .30924 .45857 .12300 Uiso ? ? 1.00000 ? ?
H1344c 1.09499 .23879 .44573 .12300 Uiso ? ? 1.00000 ? ?
H135 .90805 .29773 .34831 .05200 Uiso ? ? 1.00000 ? ?
H13a .84940 .32733 .26210 .05100 Uiso ? ? 1.00000 ? ?
H13b .86164 .29492 .20371 .05100 Uiso ? ? 1.00000 ? ?
H1411a 1.11927 .10558 .13975 .06900 Uiso ? ? 1.00000 ? ?
H1411b 1.17544 .15312 .14084 .06900 Uiso ? ? 1.00000 ? ?
H1412a 1.12607 .10666 .03379 .21800 Uiso ? ? 1.00000 ? ?
H1412b 1.08869 .16911 .04328 .21800 Uiso ? ? 1.00000 ? ?
H143 1.24780 .35526 .28629 .04700 Uiso ? ? 1.00000 ? ?
H1442a 1.33945 .30951 .44331 .13400 Uiso ? ? 1.00000 ? ?
H1442b 1.33630 .28308 .37886 .13400 Uiso ? ? 1.00000 ? ?
H1442c 1.29064 .24791 .40072 .13400 Uiso ? ? 1.00000 ? ?
H1443a 1.31581 .42209 .43573 .09700 Uiso ? ? 1.00000 ? ?
H1443b 1.25433 .43061 .38592 .09700 Uiso ? ? 1.00000 ? ?
H1443c 1.31506 .39859 .37186 .09700 Uiso ? ? 1.00000 ? ?
H1444a 1.24343 .36437 .46784 .13300 Uiso ? ? 1.00000 ? ?
H1444b 1.19591 .30158 .42608 .13300 Uiso ? ? 1.00000 ? ?
H1444c 1.17955 .36969 .41852 .13300 Uiso ? ? 1.00000 ? ?
H145 1.15458 .23613 .34227 .04500 Uiso ? ? 1.00000 ? ?
H14a 1.04217 .14301 .20139 .04700 Uiso ? ? 1.00000 ? ?
H14b 1.08261 .12921 .25877 .04700 Uiso ? ? 1.00000 ? ?
H2111a .52494 .20221 .06114 .07800 Uiso ? ? 1.00000 ? ?
H2111b .57832 .25887 .07250 .07800 Uiso ? ? 1.00000 ? ?
H2112a .48310 .29091 .01941 .08200 Uiso ? ? 1.00000 ? ?
H2112b .49176 .33307 .08280 .08200 Uiso ? ? 1.00000 ? ?
H213 .76142 .22260 .22139 .05800 Uiso ? ? 1.00000 ? ?
H2142a .83950 .08696 .25528 .14600 Uiso ? ? 1.00000 ? ?
H2142b .82829 .15239 .24073 .14600 Uiso ? ? 1.00000 ? ?
H2142c .79334 .08621 .19380 .14600 Uiso ? ? 1.00000 ? ?
H2144a .80549 .13644 .34324 .18200 Uiso ? ? 1.00000 ? ?
H2144b .73661 .16420 .33656 .18200 Uiso ? ? 1.00000 ? ?
H2144c .79305 .20061 .32663 .18200 Uiso ? ? 1.00000 ? ?
H2143a .75023 .02587 .26532 .25200 Uiso ? ? 1.00000 ? ?
H2143b .70333 .02469 .20394 .25200 Uiso ? ? 1.00000 ? ?
H2143c .67954 .04976 .25730 .25200 Uiso ? ? 1.00000 ? ?
H215 .60961 .09993 .21341 .06200 Uiso ? ? 1.00000 ? ?
H21a .47695 .16458 .13034 .05500 Uiso ? ? 1.00000 ? ?
H21b .49266 .11550 .16591 .05500 Uiso ? ? 1.00000 ? ?
H2211a .67949 .44369 .13967 .07300 Uiso ? ? 1.00000 ? ?
H2211b .62352 .49042 .13984 .07300 Uiso ? ? 1.00000 ? ?
H2212a .60439 .36936 .04717 .11700 Uiso ? ? 1.00000 ? ?
H2212b .63256 .43405 .04308 .11700 Uiso ? ? 1.00000 ? ?
H223 .65508 .50851 .34088 .04200 Uiso ? ? 1.00000 ? ?
H2242a .84330 .50813 .44111 .25800 Uiso ? ? 1.00000 ? ?
H2242b .79535 .53707 .39595 .25800 Uiso ? ? 1.00000 ? ?
H2242c .83827 .48224 .37616 .25800 Uiso ? ? 1.00000 ? ?
H2243a .81472 .39514 .44130 .17200 Uiso ? ? 1.00000 ? ?
H2243b .81307 .36838 .37728 .17200 Uiso ? ? 1.00000 ? ?
H2243c .75151 .35217 .39318 .17200 Uiso ? ? 1.00000 ? ?
H2244a .75090 .48431 .47083 .18300 Uiso ? ? 1.00000 ? ?
H2244b .68351 .44740 .42450 .18300 Uiso ? ? 1.00000 ? ?
H2244c .70716 .51709 .42675 .18300 Uiso ? ? 1.00000 ? ?
H225 .75099 .34970 .29091 .04600 Uiso ? ? 1.00000 ? ?
H22a .66671 .31273 .13922 .04800 Uiso ? ? 1.00000 ? ?
H22b .73826 .31088 .18090 .04800 Uiso ? ? 1.00000 ? ?
H2311a .36087 .41478 .15023 .07100 Uiso ? ? 1.00000 ? ?
H2311b .38813 .37794 .10116 .07100 Uiso ? ? 1.00000 ? ?
H2312a .41955 .51241 .16082 .07900 Uiso ? ? 1.00000 ? ?
H2312b .36241 .48441 .10110 .07900 Uiso ? ? 1.00000 ? ?
H233 .40387 .44754 .34115 .04200 Uiso ? ? 1.00000 ? ?
H2342a .47638 .65858 .44892 .07900 Uiso ? ? 1.00000 ? ?
H2342b .42695 .62994 .38542 .07900 Uiso ? ? 1.00000 ? ?
H2342c .50238 .64754 .39691 .07900 Uiso ? ? 1.00000 ? ?
H2343a .44325 .56363 .47561 .08000 Uiso ? ? 1.00000 ? ?
H2343b .44535 .49200 .43892 .08000 Uiso ? ? 1.00000 ? ?
H2343c .39177 .53418 .41304 .08000 Uiso ? ? 1.00000 ? ?
H2344a .56363 .58850 .49182 .08100 Uiso ? ? 1.00000 ? ?
H2344b .58941 .57780 .43972 .08100 Uiso ? ? 1.00000 ? ?
H2344c .56669 .51770 .45401 .08100 Uiso ? ? 1.00000 ? ?
H235 .55191 .56888 .34130 .04200 Uiso ? ? 1.00000 ? ?
H23a .58180 .55179 .25386 .04300 Uiso ? ? 1.00000 ? ?
H23b .54397 .49571 .19686 .04300 Uiso ? ? 1.00000 ? ?
H2411a .30262 .23460 .09926 .06600 Uiso ? ? 1.00000 ? ?
H2411b .31521 .22372 .15917 .06600 Uiso ? ? 1.00000 ? ?
H2412a .35735 .12464 .12574 .08900 Uiso ? ? 1.00000 ? ?
H2412b .34279 .13662 .06604 .08900 Uiso ? ? 1.00000 ? ?
H243 .55127 .18109 .28135 .05300 Uiso ? ? 1.00000 ? ?
H2442a .53183 .23039 .44541 .24800 Uiso ? ? 1.00000 ? ?
H2442b .49778 .18248 .38276 .24800 Uiso ? ? 1.00000 ? ?
H2442c .46637 .24636 .40429 .24800 Uiso ? ? 1.00000 ? ?
H2443a .58873 .33684 .46124 .24500 Uiso ? ? 1.00000 ? ?
H2443b .52324 .35390 .42106 .24500 Uiso ? ? 1.00000 ? ?
H2443c .58989 .35876 .40875 .24500 Uiso ? ? 1.00000 ? ?
H2444a .63899 .23899 .42965 .19200 Uiso ? ? 1.00000 ? ?
H2444b .64272 .25788 .37642 .19200 Uiso ? ? 1.00000 ? ?
H2444c .60803 .18968 .36723 .19200 Uiso ? ? 1.00000 ? ?
H245 .45617 .33747 .33940 .04800 Uiso ? ? 1.00000 ? ?
H24a .36071 .34636 .19892 .04700 Uiso ? ? 1.00000 ? ?
H24b .34871 .35634 .25757 .04700 Uiso ? ? 1.00000 ? ?
H3111a .84896 -.28612 .06588 .11100 Uiso ? ? 1.00000 ? ?
H3111b .90597 -.33155 .07442 .11100 Uiso ? ? 1.00000 ? ?
H3112a .92971 -.27337 .01877 .10400 Uiso ? ? 1.00000 ? ?
H3112b .98249 -.24258 .08052 .10400 Uiso ? ? 1.00000 ? ?
H313 .91626 -.40690 .23067 .06300 Uiso ? ? 1.00000 ? ?
H3142a .70945 -.41169 .26301 .09000 Uiso ? ? 1.00000 ? ?
H3142b .70524 -.40916 .20182 .09000 Uiso ? ? 1.00000 ? ?
H3142c .71748 -.34443 .25312 .09000 Uiso ? ? 1.00000 ? ?
H3143a .79807 -.48727 .26339 .09800 Uiso ? ? 1.00000 ? ?
H3143b .86341 -.46943 .25342 .09800 Uiso ? ? 1.00000 ? ?
H3143c .79553 -.48645 .20214 .09800 Uiso ? ? 1.00000 ? ?
H3144a .82309 -.38019 .34652 .11300 Uiso ? ? 1.00000 ? ?
H3144b .83229 -.31380 .33546 .11300 Uiso ? ? 1.00000 ? ?
H3144c .88700 -.36188 .33468 .11300 Uiso ? ? 1.00000 ? ?
H315 .76314 -.29143 .21730 .05000 Uiso ? ? 1.00000 ? ?
H31a .75802 -.20711 .16932 .04900 Uiso ? ? 1.00000 ? ?
H31b .80420 -.20701 .13292 .04900 Uiso ? ? 1.00000 ? ?
H3211a 1.11339 -.35351 .13903 .08400 Uiso ? ? 1.00000 ? ?
H3211b 1.16239 -.29120 .15590 .08400 Uiso ? ? 1.00000 ? ?
H3212a 1.05745 -.33423 .04880 .10200 Uiso ? ? 1.00000 ? ?
H3212b 1.12753 -.35929 .05568 .10200 Uiso ? ? 1.00000 ? ?
H323 1.17047 -.16147 .33867 .06000 Uiso ? ? 1.00000 ? ?
H3242a 1.17991 -.28010 .45047 .17900 Uiso ? ? 1.00000 ? ?
H3242b 1.20830 -.28157 .40120 .17900 Uiso ? ? 1.00000 ? ?
H3242c 1.14374 -.32658 .38758 .17900 Uiso ? ? 1.00000 ? ?
H3243a 1.06627 -.23092 .44780 .18000 Uiso ? ? 1.00000 ? ?
H3243b 1.03397 -.27923 .38511 .18000 Uiso ? ? 1.00000 ? ?
H3243c 1.02929 -.20430 .39685 .18000 Uiso ? ? 1.00000 ? ?
H3244a 1.17362 -.15726 .47339 .18900 Uiso ? ? 1.00000 ? ?
H3244b 1.13732 -.12799 .42408 .18900 Uiso ? ? 1.00000 ? ?
H3244c 1.20440 -.15786 .42573 .18900 Uiso ? ? 1.00000 ? ?
H325 1.03690 -.31811 .29982 .07500 Uiso ? ? 1.00000 ? ?
H32a .98927 -.35535 .14499 .08700 Uiso ? ? 1.00000 ? ?
H32b 1.00141 -.39516 .18863 .08700 Uiso ? ? 1.00000 ? ?
H3311a 1.04397 -.13309 .09391 .08000 Uiso ? ? 1.00000 ? ?
H3311b 1.10941 -.09759 .14409 .08000 Uiso ? ? 1.00000 ? ?
H3312a 1.07561 -.02813 .09710 .08200 Uiso ? ? 1.00000 ? ?
H3312b 1.05911 -.00172 .15420 .08200 Uiso ? ? 1.00000 ? ?
H333 1.06307 .05776 .33558 .04100 Uiso ? ? 1.00000 ? ?
H3342a 1.22260 .15116 .44030 .07400 Uiso ? ? 1.00000 ? ?
H3342b 1.15458 .13851 .38952 .07400 Uiso ? ? 1.00000 ? ?
H3342c 1.22036 .12267 .37623 .07400 Uiso ? ? 1.00000 ? ?
H3343a 1.27938 .05780 .46698 .08900 Uiso ? ? 1.00000 ? ?
H3343b 1.28095 .02912 .40404 .08900 Uiso ? ? 1.00000 ? ?
H3343c 1.25041 -.01446 .43068 .08900 Uiso ? ? 1.00000 ? ?
H3344a 1.17244 .07926 .48450 .09400 Uiso ? ? 1.00000 ? ?
H3344b 1.13981 .00839 .44674 .09400 Uiso ? ? 1.00000 ? ?
H3344c 1.10542 .06838 .43290 .09400 Uiso ? ? 1.00000 ? ?
H335 1.21338 -.05932 .33258 .04500 Uiso ? ? 1.00000 ? ?
H33a 1.13973 -.16601 .19098 .04600 Uiso ? ? 1.00000 ? ?
H33b 1.20252 -.15175 .24689 .04600 Uiso ? ? 1.00000 ? ?
H3411a .81571 -.02926 .14528 .08000 Uiso ? ? 1.00000 ? ?
H3411b .77111 -.09607 .12008 .08000 Uiso ? ? 1.00000 ? ?
H3412a .84911 -.05487 .06192 .09300 Uiso ? ? 1.00000 ? ?
H3412b .77258 -.04912 .04586 .09300 Uiso ? ? 1.00000 ? ?
H343 .83064 -.16582 .28634 .05000 Uiso ? ? 1.00000 ? ?
H3442a .86696 -.00375 .44054 .13000 Uiso ? ? .699(8) ? ?
H3442b .82098 -.01448 .37664 .13000 Uiso ? ? .699(8) ? ?
H3442c .89019 .02726 .40114 .13000 Uiso ? ? .699(8) ? ?
H3443a .87120 -.11967 .43071 .11200 Uiso ? ? .699(8) ? ?
H3443b .90780 -.16043 .39038 .11200 Uiso ? ? .699(8) ? ?
H3443c .83297 -.14999 .36428 .11200 Uiso ? ? .699(8) ? ?
H3444a .98026 -.04890 .46098 .06000 Uiso ? ? .699(8) ? ?
H3444b .99619 -.02043 .41680 .06000 Uiso ? ? .699(8) ? ?
H3444c .99534 -.09537 .40793 .06000 Uiso ? ? .699(8) ? ?
H3442'a .81675 -.05255 .42194 .07800 Uiso ? ? .301(8) ? ?
H3442'b .78960 -.10055 .35867 .07800 Uiso ? ? .301(8) ? ?
H3442'c .79990 -.02543 .36945 .07800 Uiso ? ? .301(8) ? ?
H3443'a .93297 .00450 .46201 .13900 Uiso ? ? .301(8) ? ?
H3443'b .92093 .03217 .41020 .13900 Uiso ? ? .301(8) ? ?
H3443'c .98319 -.00500 .42818 .13900 Uiso ? ? .301(8) ? ?
H3444'a .91581 -.10120 .44413 .12700 Uiso ? ? .301(8) ? ?
H3444'b .95871 -.12336 .40412 .12700 Uiso ? ? .301(8) ? ?
H3444'c .88426 -.15245 .38272 .12700 Uiso ? ? .301(8) ? ?
H345 .95875 -.00162 .33475 .05000 Uiso ? ? 1.00000 ? ?
H34a .95728 -.01433 .19149 .04500 Uiso ? ? 1.00000 ? ?
H34b .96447 .04077 .24916 .04500 Uiso ? ? 1.00000 ? ?
H4111a .39069 -.12244 .06970 .09000 Uiso ? ? 1.00000 ? ?
H4111b .34135 -.17901 .06523 .09000 Uiso ? ? 1.00000 ? ?
H4112a .48128 -.19922 .07913 .11200 Uiso ? ? 1.00000 ? ?
H4112b .42918 -.21544 .01670 .11200 Uiso ? ? 1.00000 ? ?
H413 .26475 -.05475 .22120 .04500 Uiso ? ? 1.00000 ? ?
H4142a .29857 .17346 .26032 .09900 Uiso ? ? 1.00000 ? ?
H4142b .29366 .12821 .19880 .09900 Uiso ? ? 1.00000 ? ?
H4142c .36279 .14787 .24856 .09900 Uiso ? ? 1.00000 ? ?
H4143a .32709 .12660 .34609 .10700 Uiso ? ? 1.00000 ? ?
H4143b .38997 .09918 .33286 .10700 Uiso ? ? 1.00000 ? ?
H4143c .33585 .05245 .33556 .10700 Uiso ? ? 1.00000 ? ?
H4144a .21434 .10082 .26573 .08900 Uiso ? ? 1.00000 ? ?
H4144b .22085 .02645 .25635 .08900 Uiso ? ? 1.00000 ? ?
H4144c .20626 .05374 .20408 .08900 Uiso ? ? 1.00000 ? ?
H415 .41308 .06852 .22314 .05200 Uiso ? ? 1.00000 ? ?
H41a .49580 .02239 .17864 .06000 Uiso ? ? 1.00000 ? ?
H41b .48276 -.04975 .13780 .06000 Uiso ? ? 1.00000 ? ?
H4211a .27152 -.32129 .12327 .06800 Uiso ? ? 1.00000 ? ?
H4211b .31931 -.36831 .14826 .06800 Uiso ? ? 1.00000 ? ?
H4212a .27660 -.41955 .04841 .09900 Uiso ? ? 1.00000 ? ?
H4212b .35249 -.39910 .06429 .09900 Uiso ? ? 1.00000 ? ?
H423 .46081 -.26008 .33666 .04700 Uiso ? ? 1.00000 ? ?
H4242a .34312 -.18391 .43355 .28900 Uiso ? ? 1.00000 ? ?
H4242b .35145 -.24644 .38750 .28900 Uiso ? ? 1.00000 ? ?
H4242c .29974 -.19923 .36829 .28900 Uiso ? ? 1.00000 ? ?
H4243a .38721 -.07476 .43892 .21300 Uiso ? ? 1.00000 ? ?
H4243b .34215 -.08694 .37453 .21300 Uiso ? ? 1.00000 ? ?
H4243c .41879 -.06756 .39369 .21300 Uiso ? ? 1.00000 ? ?
H4244a .46410 -.14943 .46768 .14700 Uiso ? ? 1.00000 ? ?
H4244b .49924 -.14657 .42355 .14700 Uiso ? ? 1.00000 ? ?
H4244c .47074 -.21384 .42268 .14700 Uiso ? ? 1.00000 ? ?
H425 .32906 -.13363 .28858 .04300 Uiso ? ? 1.00000 ? ?
H42a .30034 -.19989 .13579 .04700 Uiso ? ? 1.00000 ? ?
H42b .25686 -.17241 .17436 .04700 Uiso ? ? 1.00000 ? ?
H4311a .61131 -.29883 .14612 .08000 Uiso ? ? 1.00000 ? ?
H4311b .54691 -.29856 .09509 .08000 Uiso ? ? 1.00000 ? ?
H4312a .56127 -.39091 .15357 .08800 Uiso ? ? 1.00000 ? ?
H4312b .57740 -.40319 .09643 .08800 Uiso ? ? 1.00000 ? ?
H433 .71293 -.20353 .33304 .04300 Uiso ? ? 1.00000 ? ?
H4342a .72223 -.33559 .44319 .07200 Uiso ? ? 1.00000 ? ?
H4342b .72114 -.35422 .37932 .07200 Uiso ? ? 1.00000 ? ?
H4342c .65484 -.36046 .39189 .07200 Uiso ? ? 1.00000 ? ?
H4343a .67304 -.23343 .48509 .07700 Uiso ? ? 1.00000 ? ?
H4343b .60547 -.25756 .43385 .07700 Uiso ? ? 1.00000 ? ?
H4343c .64217 -.18891 .44721 .07700 Uiso ? ? 1.00000 ? ?
H4344a .78072 -.22513 .46716 .06600 Uiso ? ? 1.00000 ? ?
H4344b .75165 -.17923 .43019 .06600 Uiso ? ? 1.00000 ? ?
H4344c .78185 -.24197 .40402 .06600 Uiso ? ? 1.00000 ? ?
H435 .56284 -.31975 .33520 .04200 Uiso ? ? 1.00000 ? ?
H43a .45718 -.34855 .19225 .04800 Uiso ? ? 1.00000 ? ?
H43b .46534 -.36371 .24980 .04800 Uiso ? ? 1.00000 ? ?
H4411a .66244 -.09723 .15459 .08700 Uiso ? ? 1.00000 ? ?
H4411b .61209 -.04808 .13745 .08700 Uiso ? ? 1.00000 ? ?
H4412a .63446 -.09965 .05442 .11400 Uiso ? ? 1.00000 ? ?
H4412b .56219 -.12896 .04241 .11400 Uiso ? ? 1.00000 ? ?
H443 .52686 .02587 .29194 .05600 Uiso ? ? 1.00000 ? ?
H4442a .67977 .07480 .45510 .28200 Uiso ? ? 1.00000 ? ?
H4442b .66647 .08534 .39498 .28200 Uiso ? ? 1.00000 ? ?
H4442c .70988 .03088 .41081 .28200 Uiso ? ? 1.00000 ? ?
H4443a .55993 .06098 .43913 .18300 Uiso ? ? 1.00000 ? ?
H4443b .51219 .00904 .38344 .18300 Uiso ? ? 1.00000 ? ?
H4443c .54284 .07237 .37897 .18300 Uiso ? ? 1.00000 ? ?
H4444a .62301 -.02562 .46195 .18700 Uiso ? ? 1.00000 ? ?
H4444b .65171 -.07213 .41786 .18700 Uiso ? ? 1.00000 ? ?
H4444c .57475 -.07557 .40518 .18700 Uiso ? ? 1.00000 ? ?
H445 .66503 -.09714 .33666 .05200 Uiso ? ? 1.00000 ? ?
H44a .64087 -.19822 .19084 .04700 Uiso ? ? 1.00000 ? ?
H44b .70238 -.17107 .24759 .04700 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 444 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 608 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 64 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
C111 O111 C1111 . . . 113.0(6) ?
O111 C111 C112 . . . 118.5(6) ?
O111 C111 C116 . . . 119.8(6) ?
C112 C111 C116 . . . 121.6(6) ?
O111 C1111 C1112 . . . 108.9(7) ?
O111 C1111 H1111a . . . 109.0 ?
O111 C1111 H1111b . . . 110.7 ?
C1112 C1111 H1111a . . . 111.2 ?
C1112 C1111 H1111b . . . 111.1 ?
H1111a C1111 H1111b . . . 105.9 ?
C1111 C1112 O1113 . . . 107.0(8) ?
C1111 C1112 H1112a . . . 111.8 ?
C1111 C1112 H1112b . . . 111.2 ?
O1113 C1112 H1112a . . . 111.8 ?
O1113 C1112 H1112b . . . 111.0 ?
H1112a C1112 H1112b . . . 104.1 ?
C111 C112 C113 . . . 117.9(6) ?
C111 C112 C12 . . . 119.6(6) ?
C113 C112 C12 . . . 122.2(6) ?
C112 C113 C114 . . . 122.9(6) ?
C112 C113 H113 . . . 118.7 ?
C114 C113 H113 . . . 118.4 ?
C113 C114 C1141 . . . 122.0(6) ?
C113 C114 C115 . . . 116.7(6) ?
C1141 C114 C115 . . . 121.0(6) ?
C114 C1141 C1142 . . . 112.8(6) ?
C114 C1141 C1143 . . . 107.5(8) ?
C114 C1141 C1144 . . . 111.4(6) ?
C1142 C1141 C1143 . . . 110.5(8) ?
C1142 C1141 C1144 . . . 106.5(9) ?
C1143 C1141 C1144 . . . 108.2(7) ?
C1141 C1142 H1142a . . . 112.4 ?
C1141 C1142 H1142b . . . 111.2 ?
C1141 C1142 H1142c . . . 109.5 ?
H1142a C1142 H1142b . . . 109.2 ?
H1142a C1142 H1142c . . . 107.2 ?
H1142b C1142 H1142c . . . 107.2 ?
C1141 C1143 H1143a . . . 111.6 ?
C1141 C1143 H1143b . . . 108.4 ?
C1141 C1143 H1143c . . . 112.4 ?
H1143a C1143 H1143b . . . 105.1 ?
H1143a C1143 H1143c . . . 111.4 ?
H1143b C1143 H1143c . . . 107.5 ?
C1141 C1144 H1144a . . . 112.9 ?
C1141 C1144 H1144b . . . 110.1 ?
C1141 C1144 H1144c . . . 110.3 ?
H1144a C1144 H1144b . . . 109.0 ?
H1144a C1144 H1144c . . . 108.1 ?
H1144b C1144 H1144c . . . 106.2 ?
C114 C115 C116 . . . 122.8(6) ?
C114 C115 H115 . . . 119.0 ?
C116 C115 H115 . . . 118.1 ?
C111 C116 C115 . . . 118.0(6) ?
C111 C116 C11 . . . 120.3(6) ?
C115 C116 C11 . . . 121.4(6) ?
C116 C11 C142 . . . 110.9(6) ?
C116 C11 H11a . . . 109.3 ?
C116 C11 H11b . . . 109.5 ?
C142 C11 H11a . . . 109.5 ?
C142 C11 H11b . . . 110.3 ?
H11a C11 H11b . . . 107.4 ?
C121 O121 C1211 . . . 114.4(5) ?
O121 C121 C122 . . . 119.6(6) ?
O121 C121 C126 . . . 119.3(7) ?
C122 C121 C126 . . . 121.1(5) ?
O121 C1211 C1212 . . . 113.1(7) ?
O121 C1211 H1211a . . . 110.1 ?
O121 C1211 H1211b . . . 108.7 ?
C1212 C1211 H1211a . . . 109.1 ?
C1212 C1211 H1211b . . . 109.1 ?
H1211a C1211 H1211b . . . 106.7 ?
C1211 C1212 O1213 . . . 109.9(9) ?
C1211 C1212 H1212a . . . 110.9 ?
C1211 C1212 H1212b . . . 111.6 ?
O1213 C1212 H1212a . . . 110.4 ?
O1213 C1212 H1212b . . . 110.4 ?
H1212a C1212 H1212b . . . 103.4 ?
C121 C122 C123 . . . 118.6(6) ?
C121 C122 C13 . . . 121.3(5) ?
C123 C122 C13 . . . 119.9(7) ?
C122 C123 C124 . . . 122.3(7) ?
C122 C123 H123 . . . 119.6 ?
C124 C123 H123 . . . 118.1 ?
C123 C124 C1241 . . . 121.9(7) ?
C123 C124 C125 . . . 116.9(5) ?
C1241 C124 C125 . . . 121.2(6) ?
C124 C1241 C1242 . . . 107.6(6) ?
C124 C1241 C1243 . . . 112.6(7) ?
C124 C1241 C1244 . . . 111.2(7) ?
C1242 C1241 C1243 . . . 106.9(9) ?
C1242 C1241 C1244 . . . 108.2(8) ?
C1243 C1241 C1244 . . . 110.1(8) ?
C1241 C1242 H1242a . . . 111.7 ?
C1241 C1242 H1242b . . . 112.3 ?
C1241 C1242 H1242c . . . 109.4 ?
H1242a C1242 H1242b . . . 109.2 ?
H1242a C1242 H1242c . . . 106.8 ?
H1242b C1242 H1242c . . . 107.2 ?
C1241 C1243 H1243a . . . 110.9 ?
C1241 C1243 H1243b . . . 110.9 ?
C1241 C1243 H1243c . . . 110.4 ?
H1243a C1243 H1243b . . . 108.9 ?
H1243a C1243 H1243c . . . 107.7 ?
H1243b C1243 H1243c . . . 107.9 ?
C1241 C1244 H1244a . . . 109.9 ?
C1241 C1244 H1244b . . . 110.3 ?
C1241 C1244 H1244c . . . 110.5 ?
H1244a C1244 H1244b . . . 108.4 ?
H1244a C1244 H1244c . . . 108.0 ?
H1244b C1244 H1244c . . . 109.7 ?
C124 C125 C126 . . . 123.2(6) ?
C124 C125 H125 . . . 117.6 ?
C126 C125 H125 . . . 119.1 ?
C121 C126 C125 . . . 117.7(7) ?
C121 C126 C12 . . . 122.1(5) ?
C125 C126 C12 . . . 120.0(6) ?
C112 C12 C126 . . . 110.0(6) ?
C112 C12 H12a . . . 109.8 ?
C112 C12 H12b . . . 109.6 ?
C126 C12 H12a . . . 110.5 ?
C126 C12 H12b . . . 110.0 ?
H12a C12 H12b . . . 106.9 ?
C131 O131 C1311 . . . 113.9(6) ?
O131 C131 C132 . . . 119.6(6) ?
O131 C131 C136 . . . 119.2(6) ?
C132 C131 C136 . . . 121.1(6) ?
O131 C1311 C1312 . . . 113.2(6) ?
O131 C1311 H1311a . . . 109.9 ?
O131 C1311 H1311b . . . 109.0 ?
C1312 C1311 H1311a . . . 109.7 ?
C1312 C1311 H1311b . . . 108.3 ?
H1311a C1311 H1311b . . . 106.6 ?
C1311 C1312 O1313 . . . 115.5(9) ?
C1311 C1312 H1312a . . . 108.7 ?
C1311 C1312 H1312b . . . 108.4 ?
O1313 C1312 H1312a . . . 110.0 ?
O1313 C1312 H1312b . . . 109.8 ?
H1312a C1312 H1312b . . . 103.8 ?
C131 C132 C133 . . . 118.1(6) ?
C131 C132 C14 . . . 120.3(6) ?
C133 C132 C14 . . . 121.2(5) ?
C132 C133 C134 . . . 122.9(6) ?
C132 C133 H133 . . . 118.5 ?
C134 C133 H133 . . . 118.5 ?
C133 C134 C1341 . . . 120.3(6) ?
C133 C134 C135 . . . 117.1(6) ?
C1341 C134 C135 . . . 122.5(6) ?
C134 C1341 C1342 . . . 109.9(5) ?
C134 C1341 C1343 . . . 112.8(6) ?
C134 C1341 C1344 . . . 109.3(7) ?
C1342 C1341 C1343 . . . 109.2(8) ?
C1342 C1341 C1344 . . . 109.2(7) ?
C1343 C1341 C1344 . . . 106.4(6) ?
C1341 C1342 H1342a . . . 111.2 ?
C1341 C1342 H1342b . . . 111.3 ?
C1341 C1342 H1342c . . . 109.4 ?
H1342a C1342 H1342b . . . 109.6 ?
H1342a C1342 H1342c . . . 107.5 ?
H1342b C1342 H1342c . . . 107.7 ?
C1341 C1343 H1343a . . . 110.7 ?
C1341 C1343 H1343b . . . 109.7 ?
C1341 C1343 H1343c . . . 112.0 ?
H1343a C1343 H1343b . . . 106.8 ?
H1343a C1343 H1343c . . . 109.2 ?
H1343b C1343 H1343c . . . 108.4 ?
C1341 C1344 H1344a . . . 111.6 ?
C1341 C1344 H1344b . . . 110.1 ?
C1341 C1344 H1344c . . . 110.7 ?
H1344a C1344 H1344b . . . 108.1 ?
H1344a C1344 H1344c . . . 109.2 ?
H1344b C1344 H1344c . . . 107.0 ?
C134 C135 C136 . . . 122.4(6) ?
C134 C135 H135 . . . 119.4 ?
C136 C135 H135 . . . 118.2 ?
C131 C136 C135 . . . 118.1(6) ?
C131 C136 C13 . . . 121.0(6) ?
C135 C136 C13 . . . 120.4(6) ?
C122 C13 C136 . . . 109.4(5) ?
C122 C13 H13a . . . 109.2 ?
C122 C13 H13b . . . 109.4 ?
C136 C13 H13a . . . 110.3 ?
C136 C13 H13b . . . 110.0 ?
H13a C13 H13b . . . 108.5 ?
C141 O141 C1411 . . . 112.4(4) ?
O141 C141 C142 . . . 119.2(6) ?
O141 C141 C146 . . . 120.2(5) ?
C142 C141 C146 . . . 120.6(5) ?
O141 C1411 C1412 . . . 104.9(6) ?
O141 C1411 H1411a . . . 110.7 ?
O141 C1411 H1411b . . . 111.5 ?
C1412 C1411 H1411a . . . 115.2 ?
C1412 C1411 H1411b . . . 109.2 ?
H1411a C1411 H1411b . . . 105.5 ?
C1411 C1412 O1413 . . . 97.7(12) ?
C1411 C1412 H1412a . . . 114.1 ?
C1411 C1412 H1412b . . . 113.0 ?
O1413 C1412 H1412a . . . 113.5 ?
O1413 C1412 H1412b . . . 113.5 ?
H1412a C1412 H1412b . . . 105.4 ?
C11 C142 C141 . . . 122.9(5) ?
C11 C142 C143 . . . 118.6(6) ?
C141 C142 C143 . . . 118.4(7) ?
C142 C143 C144 . . . 122.8(6) ?
C142 C143 H143 . . . 118.5 ?
C144 C143 H143 . . . 118.6 ?
C143 C144 C1441 . . . 121.6(6) ?
C143 C144 C145 . . . 117.2(5) ?
C1441 C144 C145 . . . 121.2(6) ?
C144 C1441 C1442 . . . 108.4(5) ?
C144 C1441 C1443 . . . 112.6(6) ?
C144 C1441 C1444 . . . 109.9(6) ?
C1442 C1441 C1443 . . . 110.0(6) ?
C1442 C1441 C1444 . . . 108.6(7) ?
C1443 C1441 C1444 . . . 107.3(6) ?
C1441 C1442 H1442a . . . 111.2 ?
C1441 C1442 H1442b . . . 110.6 ?
C1441 C1442 H1442c . . . 111.7 ?
H1442a C1442 H1442b . . . 107.3 ?
H1442a C1442 H1442c . . . 108.2 ?
H1442b C1442 H1442c . . . 107.6 ?
C1441 C1443 H1443a . . . 110.9 ?
C1441 C1443 H1443b . . . 111.4 ?
C1441 C1443 H1443c . . . 111.2 ?
H1443a C1443 H1443b . . . 107.5 ?
H1443a C1443 H1443c . . . 107.5 ?
H1443b C1443 H1443c . . . 108.2 ?
C1441 C1444 H1444a . . . 109.4 ?
C1441 C1444 H1444b . . . 109.0 ?
C1441 C1444 H1444c . . . 110.8 ?
H1444a C1444 H1444b . . . 107.6 ?
H1444a C1444 H1444c . . . 110.5 ?
H1444b C1444 H1444c . . . 109.4 ?
C144 C145 C146 . . . 122.6(7) ?
C144 C145 H145 . . . 118.9 ?
C146 C145 H145 . . . 118.4 ?
C141 C146 C145 . . . 118.1(6) ?
C141 C146 C14 . . . 122.4(5) ?
C145 C146 C14 . . . 119.4(6) ?
C132 C14 C146 . . . 110.3(5) ?
C132 C14 H14a . . . 110.4 ?
C132 C14 H14b . . . 110.2 ?
C146 C14 H14a . . . 109.8 ?
C146 C14 H14b . . . 109.2 ?
H14a C14 H14b . . . 106.9 ?
C211 O211 C2111 . . . 113.7(5) ?
O211 C211 C212 . . . 121.0(6) ?
O211 C211 C216 . . . 117.9(6) ?
C212 C211 C216 . . . 121.0(6) ?
O211 C2111 C2112 . . . 108.9(6) ?
O211 C2111 H2111a . . . 110.7 ?
O211 C2111 H2111b . . . 109.8 ?
C2112 C2111 H2111a . . . 110.4 ?
C2112 C2111 H2111b . . . 110.0 ?
H2111a C2111 H2111b . . . 107.0 ?
C2111 C2112 O2113 . . . 110.0(8) ?
C2111 C2112 H2112a . . . 111.3 ?
C2111 C2112 H2112b . . . 109.9 ?
O2113 C2112 H2112a . . . 110.4 ?
O2113 C2112 H2112b . . . 110.2 ?
H2112a C2112 H2112b . . . 104.8 ?
C211 C212 C213 . . . 118.4(6) ?
C211 C212 C22 . . . 119.6(6) ?
C213 C212 C22 . . . 121.8(6) ?
C212 C213 C214 . . . 122.7(6) ?
C212 C213 H213 . . . 118.3 ?
C214 C213 H213 . . . 119.0 ?
C213 C214 C2141 . . . 120.8(6) ?
C213 C214 C215 . . . 117.3(6) ?
C2141 C214 C215 . . . 121.9(7) ?
C214 C2141 C2142 . . . 111.9(9) ?
C214 C2141 C2144 . . . 107.8(7) ?
C214 C2141 C2143 . . . 112.6(7) ?
C2142 C2141 C2144 . . . 107.8(7) ?
C2142 C2141 C2143 . . . 108.0(8) ?
C2144 C2141 C2143 . . . 108.5(11) ?
C2141 C2142 H2142a . . . 111.5 ?
C2141 C2142 H2142b . . . 111.2 ?
C2141 C2142 H2142c . . . 110.4 ?
H2142a C2142 H2142b . . . 107.3 ?
H2142a C2142 H2142c . . . 108.0 ?
H2142b C2142 H2142c . . . 108.4 ?
C2141 C2144 H2144a . . . 113.3 ?
C2141 C2144 H2144b . . . 115.2 ?
C2141 C2144 H2144c . . . 110.2 ?
H2144a C2144 H2144b . . . 108.8 ?
H2144a C2144 H2144c . . . 103.0 ?
H2144b C2144 H2144c . . . 105.4 ?
C2141 C2143 H2143a . . . 111.6 ?
C2141 C2143 H2143b . . . 106.4 ?
C2141 C2143 H2143c . . . 112.1 ?
H2143a C2143 H2143b . . . 106.5 ?
H2143a C2143 H2143c . . . 112 ?
H2143b C2143 H2143c . . . 107.5 ?
C214 C215 C216 . . . 122.4(7) ?
C214 C215 H215 . . . 119.7 ?
C216 C215 H215 . . . 117.9 ?
C211 C216 C215 . . . 118.1(6) ?
C211 C216 C21 . . . 119.3(6) ?
C215 C216 C21 . . . 122.3(7) ?
C216 C21 C242 . . . 109.5(4) ?
C216 C21 H21a . . . 110.2 ?
C216 C21 H21b . . . 110.4 ?
C242 C21 H21a . . . 109.8 ?
C242 C21 H21b . . . 110.1 ?
H21a C21 H21b . . . 106.9 ?
C221 O221 C2211 . . . 112.7(4) ?
O221 C221 C222 . . . 119.7(5) ?
O221 C221 C226 . . . 119.3(5) ?
C222 C221 C226 . . . 121.0(5) ?
O221 C2211 C2212 . . . 109.1(6) ?
O221 C2211 H2211a . . . 111.6 ?
O221 C2211 H2211b . . . 110.2 ?
C2212 C2211 H2211a . . . 109.7 ?
C2212 C2211 H2211b . . . 109.4 ?
H2211a C2211 H2211b . . . 106.8 ?
C2211 C2212 O2213 . . . 113.8(8) ?
C2211 C2212 H2212a . . . 109.0 ?
C2211 C2212 H2212b . . . 110.6 ?
O2213 C2212 H2212a . . . 108.8 ?
O2213 C2212 H2212b . . . 110.2 ?
H2212a C2212 H2212b . . . 103.9 ?
C221 C222 C223 . . . 117.5(5) ?
C221 C222 C23 . . . 122.5(5) ?
C223 C222 C23 . . . 120.0(5) ?
C222 C223 C224 . . . 123.1(5) ?
C222 C223 H223 . . . 117.9 ?
C224 C223 H223 . . . 119.0 ?
C223 C224 C2241 . . . 121.9(5) ?
C223 C224 C225 . . . 116.8(5) ?
C2241 C224 C225 . . . 121.3(5) ?
C224 C2241 C2242 . . . 108.1(7) ?
C224 C2241 C2243 . . . 112.9(5) ?
C224 C2241 C2244 . . . 111.9(6) ?
C2242 C2241 C2243 . . . 109.5(8) ?
C2242 C2241 C2244 . . . 106.4(8) ?
C2243 C2241 C2244 . . . 107.9(9) ?
C2241 C2242 H2242a . . . 110.8 ?
C2241 C2242 H2242b . . . 107.7 ?
C2241 C2242 H2242c . . . 109.4 ?
H2242a C2242 H2242b . . . 109.3 ?
H2242a C2242 H2242c . . . 111.3 ?
H2242b C2242 H2242c . . . 108.2 ?
C2241 C2243 H2243a . . . 111.9 ?
C2241 C2243 H2243b . . . 109.4 ?
C2241 C2243 H2243c . . . 112.0 ?
H2243a C2243 H2243b . . . 106.5 ?
H2243a C2243 H2243c . . . 109.7 ?
H2243b C2243 H2243c . . . 107.0 ?
C2241 C2244 H2244a . . . 111.5 ?
C2241 C2244 H2244b . . . 111.5 ?
C2241 C2244 H2244c . . . 109.0 ?
H2244a C2244 H2244b . . . 109.8 ?
H2244a C2244 H2244c . . . 107.3 ?
H2244b C2244 H2244c . . . 107.7 ?
C224 C225 C226 . . . 122.3(6) ?
C224 C225 H225 . . . 119.1 ?
C226 C225 H225 . . . 118.5 ?
C221 C226 C225 . . . 119.0(5) ?
C221 C226 C22 . . . 122.2(5) ?
C225 C226 C22 . . . 118.7(5) ?
C212 C22 C226 . . . 111.3(6) ?
C212 C22 H22a . . . 110.3 ?
C212 C22 H22b . . . 109.2 ?
C226 C22 H22a . . . 109.2 ?
C226 C22 H22b . . . 109.3 ?
H22a C22 H22b . . . 107.5 ?
C231 O231 C2311 . . . 113.4(5) ?
O231 C231 C232 . . . 119.7(5) ?
O231 C231 C236 . . . 119.2(6) ?
C232 C231 C236 . . . 121.0(5) ?
O231 C2311 C2312 . . . 114.0(6) ?
O231 C2311 H2311a . . . 109.8 ?
O231 C2311 H2311b . . . 109.9 ?
C2312 C2311 H2311a . . . 107.1 ?
C2312 C2311 H2311b . . . 108.3 ?
H2311a C2311 H2311b . . . 107.5 ?
C2311 C2312 O2313 . . . 114.1(7) ?
C2311 C2312 H2312a . . . 110.1 ?
C2311 C2312 H2312b . . . 109.9 ?
O2313 C2312 H2312a . . . 108.8 ?
O2313 C2312 H2312b . . . 108.8 ?
H2312a C2312 H2312b . . . 104.8 ?
C231 C232 C233 . . . 119.0(5) ?
C231 C232 C24 . . . 121.7(5) ?
C233 C232 C24 . . . 119.0(6) ?
C232 C233 C234 . . . 122.1(7) ?
C232 C233 H233 . . . 119.0 ?
C234 C233 H233 . . . 118.8 ?
C233 C234 C2341 . . . 123.4(7) ?
C233 C234 C235 . . . 117.0(5) ?
C2341 C234 C235 . . . 119.7(5) ?
C234 C2341 C2342 . . . 109.7(6) ?
C234 C2341 C2343 . . . 112.0(5) ?
C234 C2341 C2344 . . . 109.4(5) ?
C2342 C2341 C2343 . . . 108.9(6) ?
C2342 C2341 C2344 . . . 109.4(5) ?
C2343 C2341 C2344 . . . 107.5(6) ?
C2341 C2342 H2342a . . . 111.6 ?
C2341 C2342 H2342b . . . 109.8 ?
C2341 C2342 H2342c . . . 110.1 ?
H2342a C2342 H2342b . . . 108.9 ?
H2342a C2342 H2342c . . . 109.5 ?
H2342b C2342 H2342c . . . 106.8 ?
C2341 C2343 H2343a . . . 111.2 ?
C2341 C2343 H2343b . . . 111.3 ?
C2341 C2343 H2343c . . . 110.0 ?
H2343a C2343 H2343b . . . 109.2 ?
H2343a C2343 H2343c . . . 107.5 ?
H2343b C2343 H2343c . . . 107.4 ?
C2341 C2344 H2344a . . . 111.0 ?
C2341 C2344 H2344b . . . 111.2 ?
C2341 C2344 H2344c . . . 110.4 ?
H2344a C2344 H2344b . . . 108.7 ?
H2344a C2344 H2344c . . . 107.7 ?
H2344b C2344 H2344c . . . 107.7 ?
C234 C235 C236 . . . 122.4(5) ?
C234 C235 H235 . . . 118.7 ?
C236 C235 H235 . . . 118.9 ?
C231 C236 C235 . . . 118.3(6) ?
C231 C236 C23 . . . 121.3(5) ?
C235 C236 C23 . . . 120.0(5) ?
C222 C23 C236 . . . 109.6(6) ?
C222 C23 H23a . . . 110.4 ?
C222 C23 H23b . . . 110.1 ?
C236 C23 H23a . . . 109.8 ?
C236 C23 H23b . . . 109.6 ?
H23a C23 H23b . . . 107.4 ?
C241 O241 C2411 . . . 113.9(6) ?
O241 C241 C242 . . . 119.8(5) ?
O241 C241 C246 . . . 119.2(5) ?
C242 C241 C246 . . . 120.9(6) ?
O241 C2411 C2412 . . . 113.1(6) ?
O241 C2411 H2411a . . . 109.0 ?
O241 C2411 H2411b . . . 110.4 ?
C2412 C2411 H2411a . . . 108.0 ?
C2412 C2411 H2411b . . . 109.9 ?
H2411a C2411 H2411b . . . 106.1 ?
C2411 C2412 O2413 . . . 109.4(7) ?
C2411 C2412 H2412a . . . 110.3 ?
C2411 C2412 H2412b . . . 109.8 ?
O2413 C2412 H2412a . . . 111.0 ?
O2413 C2412 H2412b . . . 109.8 ?
H2412a C2412 H2412b . . . 106.5 ?
C21 C242 C241 . . . 122.5(6) ?
C21 C242 C243 . . . 118.5(6) ?
C241 C242 C243 . . . 118.9(6) ?
C242 C243 C244 . . . 122.6(6) ?
C242 C243 H243 . . . 119.5 ?
C244 C243 H243 . . . 117.9 ?
C243 C244 C2441 . . . 122.7(6) ?
C243 C244 C245 . . . 116.2(6) ?
C2441 C244 C245 . . . 121.1(6) ?
C244 C2441 C2442 . . . 109.4(7) ?
C244 C2441 C2443 . . . 110.9(7) ?
C244 C2441 C2444 . . . 112.2(7) ?
C2442 C2441 C2443 . . . 108.7(10) ?
C2442 C2441 C2444 . . . 107.4(10) ?
C2443 C2441 C2444 . . . 108.1(9) ?
C2441 C2442 H2442a . . . 111.5 ?
C2441 C2442 H2442b . . . 111.7 ?
C2441 C2442 H2442c . . . 110.4 ?
H2442a C2442 H2442b . . . 109 ?
H2442a C2442 H2442c . . . 107.2 ?
H2442b C2442 H2442c . . . 107.1 ?
C2441 C2443 H2443a . . . 110.1 ?
C2441 C2443 H2443b . . . 110.6 ?
C2441 C2443 H2443c . . . 110.6 ?
H2443a C2443 H2443b . . . 108.2 ?
H2443a C2443 H2443c . . . 108.5 ?
H2443b C2443 H2443c . . . 108.8 ?
C2441 C2444 H2444a . . . 110.7 ?
C2441 C2444 H2444b . . . 109.4 ?
C2441 C2444 H2444c . . . 111.4 ?
H2444a C2444 H2444b . . . 107.4 ?
H2444a C2444 H2444c . . . 109.7 ?
H2444b C2444 H2444c . . . 108.1 ?
C244 C245 C246 . . . 122.4(6) ?
C244 C245 H245 . . . 118.3 ?
C246 C245 H245 . . . 119.3 ?
C241 C246 C245 . . . 118.9(6) ?
C241 C246 C24 . . . 122.3(6) ?
C245 C246 C24 . . . 118.4(5) ?
C232 C24 C246 . . . 110.3(5) ?
C232 C24 H24a . . . 109.6 ?
C232 C24 H24b . . . 110.6 ?
C246 C24 H24a . . . 108.8 ?
C246 C24 H24b . . . 109.9 ?
H24a C24 H24b . . . 107.7 ?
C311 O311 C3111 . . . 110.2(5) ?
O311 C311 C312 . . . 119.9(7) ?
O311 C311 C316 . . . 119.2(6) ?
C312 C311 C316 . . . 120.8(8) ?
O311 C3111 C3112 . . . 106.0(6) ?
O311 C3111 H3111a . . . 112.5 ?
O311 C3111 H3111b . . . 111.6 ?
C3112 C3111 H3111a . . . 109.7 ?
C3112 C3111 H3111b . . . 109.3 ?
H3111a C3111 H3111b . . . 107.7 ?
C3111 C3112 O3113 . . . 111.2(9) ?
C3111 C3112 H3112a . . . 110.7 ?
C3111 C3112 H3112b . . . 109.6 ?
O3113 C3112 H3112a . . . 110.6 ?
O3113 C3112 H3112b . . . 109.0 ?
H3112a C3112 H3112b . . . 105.6 ?
C311 C312 C313 . . . 119.3(7) ?
C311 C312 C32 . . . 120.3(8) ?
C313 C312 C32 . . . 120.2(7) ?
C312 C313 C314 . . . 121.6(7) ?
C312 C313 H313 . . . 120.0 ?
C314 C313 H313 . . . 118.3 ?
C313 C314 C3141 . . . 120.6(6) ?
C313 C314 C315 . . . 117.3(7) ?
C3141 C314 C315 . . . 122.0(6) ?
C314 C3141 C3142 . . . 111.4(6) ?
C314 C3141 C3143 . . . 111.1(7) ?
C314 C3141 C3144 . . . 107.5(6) ?
C3142 C3141 C3143 . . . 107.8(6) ?
C3142 C3141 C3144 . . . 109.6(7) ?
C3143 C3141 C3144 . . . 109.4(6) ?
C3141 C3142 H3142a . . . 112.3 ?
C3141 C3142 H3142b . . . 110.4 ?
C3141 C3142 H3142c . . . 112.4 ?
H3142a C3142 H3142b . . . 106.3 ?
H3142a C3142 H3142c . . . 108.6 ?
H3142b C3142 H3142c . . . 106.5 ?
C3141 C3143 H3143a . . . 110.5 ?
C3141 C3143 H3143b . . . 109.9 ?
C3141 C3143 H3143c . . . 110.7 ?
H3143a C3143 H3143b . . . 107.9 ?
H3143a C3143 H3143c . . . 109.4 ?
H3143b C3143 H3143c . . . 108.5 ?
C3141 C3144 H3144a . . . 111.0 ?
C3141 C3144 H3144b . . . 110.9 ?
C3141 C3144 H3144c . . . 110.7 ?
H3144a C3144 H3144b . . . 108.3 ?
H3144a C3144 H3144c . . . 107.9 ?
H3144b C3144 H3144c . . . 107.9 ?
C314 C315 C316 . . . 122.6(6) ?
C314 C315 H315 . . . 117.7 ?
C316 C315 H315 . . . 119.7 ?
C311 C316 C315 . . . 118.3(6) ?
C311 C316 C31 . . . 119.4(7) ?
C315 C316 C31 . . . 122.2(6) ?
C316 C31 C342 . . . 110.6(5) ?
C316 C31 H31a . . . 110.5 ?
C316 C31 H31b . . . 110.9 ?
C342 C31 H31a . . . 109.4 ?
C342 C31 H31b . . . 109.0 ?
H31a C31 H31b . . . 106.5 ?
C321 O321 C3211 . . . 111.1(5) ?
O321 C321 C322 . . . 120.0(7) ?
O321 C321 C326 . . . 119.7(5) ?
C322 C321 C326 . . . 120.3(7) ?
O321 C3211 C3212 . . . 111.1(7) ?
O321 C3211 H3211a . . . 109.3 ?
O321 C3211 H3211b . . . 110.4 ?
C3212 C3211 H3211a . . . 109.6 ?
C3212 C3211 H3211b . . . 110.8 ?
H3211a C3211 H3211b . . . 105.5 ?
C3211 C3212 O3213 . . . 104.7(6) ?
C3211 C3212 H3212a . . . 109.8 ?
C3211 C3212 H3212b . . . 111.2 ?
O3213 C3212 H3212a . . . 113.0 ?
O3213 C3212 H3212b . . . 114.4 ?
H3212a C3212 H3212b . . . 103.9 ?
C321 C322 C323 . . . 118.4(7) ?
C321 C322 C33 . . . 122.2(6) ?
C323 C322 C33 . . . 119.3(5) ?
C322 C323 C324 . . . 123.0(6) ?
C322 C323 H323 . . . 119.0 ?
C324 C323 H323 . . . 118.0 ?
C323 C324 C3241 . . . 122.5(6) ?
C323 C324 C325 . . . 116.9(8) ?
C3241 C324 C325 . . . 120.6(8) ?
C324 C3241 C3242 . . . 108.3(8) ?
C324 C3241 C3243 . . . 109.8(7) ?
C324 C3241 C3244 . . . 111.5(9) ?
C3242 C3241 C3243 . . . 109.1(10) ?
C3242 C3241 C3244 . . . 108.2(8) ?
C3243 C3241 C3244 . . . 109.9(9) ?
C3241 C3242 H3242a . . . 111.9 ?
C3241 C3242 H3242b . . . 110.7 ?
C3241 C3242 H3242c . . . 110.2 ?
H3242a C3242 H3242b . . . 108.3 ?
H3242a C3242 H3242c . . . 108.5 ?
H3242b C3242 H3242c . . . 107.0 ?
C3241 C3243 H3243a . . . 113.0 ?
C3241 C3243 H3243b . . . 111.1 ?
C3241 C3243 H3243c . . . 111.1 ?
H3243a C3243 H3243b . . . 107.6 ?
H3243a C3243 H3243c . . . 107.6 ?
H3243b C3243 H3243c . . . 106.2 ?
C3241 C3244 H3244a . . . 111.3 ?
C3241 C3244 H3244b . . . 109.6 ?
C3241 C3244 H3244c . . . 110.4 ?
H3244a C3244 H3244b . . . 108.8 ?
H3244a C3244 H3244c . . . 109.0 ?
H3244b C3244 H3244c . . . 107.7 ?
C324 C325 C326 . . . 122.7(9) ?
C324 C325 H325 . . . 119.5 ?
C326 C325 H325 . . . 117.8 ?
C321 C326 C325 . . . 118.5(6) ?
C321 C326 C32 . . . 120.7(7) ?
C325 C326 C32 . . . 120.7(8) ?
C312 C32 C326 . . . 110.8(6) ?
C312 C32 H32a . . . 108.8 ?
C312 C32 H32b . . . 111.0 ?
C326 C32 H32a . . . 109.0 ?
C326 C32 H32b . . . 109.9 ?
H32a C32 H32b . . . 107.2 ?
C331 O331 C3311 . . . 112.4(5) ?
O331 C331 C332 . . . 118.8(5) ?
O331 C331 C336 . . . 119.8(5) ?
C332 C331 C336 . . . 121.3(5) ?
O331 C3311 C3312 . . . 112.4(7) ?
O331 C3311 H3311a . . . 108.3 ?
O331 C3311 H3311b . . . 108.7 ?
C3312 C3311 H3311a . . . 109.2 ?
C3312 C3311 H3311b . . . 110.3 ?
H3311a C3311 H3311b . . . 107.9 ?
C3311 C3312 O3313 . . . 115.2(7) ?
C3311 C3312 H3312a . . . 108.6 ?
C3311 C3312 H3312b . . . 108.7 ?
O3313 C3312 H3312a . . . 109.5 ?
O3313 C3312 H3312b . . . 109.4 ?
H3312a C3312 H3312b . . . 105.0 ?
C331 C332 C333 . . . 117.9(5) ?
C331 C332 C34 . . . 121.5(4) ?
C333 C332 C34 . . . 120.3(5) ?
C332 C333 C334 . . . 122.5(5) ?
C332 C333 H333 . . . 119.1 ?
C334 C333 H333 . . . 118.4 ?
C333 C334 C3341 . . . 119.8(5) ?
C333 C334 C335 . . . 116.7(4) ?
C3341 C334 C335 . . . 123.5(5) ?
C334 C3341 C3342 . . . 109.4(5) ?
C334 C3341 C3343 . . . 112.6(5) ?
C334 C3341 C3344 . . . 109.5(5) ?
C3342 C3341 C3343 . . . 107.8(6) ?
C3342 C3341 C3344 . . . 109.3(6) ?
C3343 C3341 C3344 . . . 108.2(6) ?
C3341 C3342 H3342a . . . 112.5 ?
C3341 C3342 H3342b . . . 110.4 ?
C3341 C3342 H3342c . . . 111.1 ?
H3342a C3342 H3342b . . . 107.8 ?
H3342a C3342 H3342c . . . 108.3 ?
H3342b C3342 H3342c . . . 106.6 ?
C3341 C3343 H3343a . . . 110.6 ?
C3341 C3343 H3343b . . . 110.3 ?
C3341 C3343 H3343c . . . 110.0 ?
H3343a C3343 H3343b . . . 109.2 ?
H3343a C3343 H3343c . . . 108.4 ?
H3343b C3343 H3343c . . . 108.3 ?
C3341 C3344 H3344a . . . 110.7 ?
C3341 C3344 H3344b . . . 109.8 ?
C3341 C3344 H3344c . . . 109.4 ?
H3344a C3344 H3344b . . . 109.1 ?
H3344a C3344 H3344c . . . 109.4 ?
H3344b C3344 H3344c . . . 108.4 ?
C334 C335 C336 . . . 123.2(5) ?
C334 C335 H335 . . . 118.2 ?
C336 C335 H335 . . . 118.6 ?
C331 C336 C335 . . . 118.0(5) ?
C331 C336 C33 . . . 122.1(4) ?
C335 C336 C33 . . . 119.5(5) ?
C322 C33 C336 . . . 109.1(6) ?
C322 C33 H33a . . . 109.9 ?
C322 C33 H33b . . . 110.8 ?
C336 C33 H33a . . . 109.5 ?
C336 C33 H33b . . . 110.6 ?
H33a C33 H33b . . . 106.9 ?
C341 O341 C3411 . . . 111.3(5) ?
O341 C341 C342 . . . 119.3(4) ?
O341 C341 C346 . . . 118.7(6) ?
C342 C341 C346 . . . 122.0(6) ?
O341 C3411 C3412 . . . 109.7(7) ?
O341 C3411 H3411a . . . 110.4 ?
O341 C3411 H3411b . . . 109.6 ?
C3412 C3411 H3411a . . . 110.2 ?
C3412 C3411 H3411b . . . 110.0 ?
H3411a C3411 H3411b . . . 107.0 ?
C3411 C3412 O3413 . . . 111.6(8) ?
C3411 C3412 H3412a . . . 109.2 ?
C3411 C3412 H3412b . . . 110.8 ?
O3413 C3412 H3412a . . . 109.6 ?
O3413 C3412 H3412b . . . 110.7 ?
H3412a C3412 H3412b . . . 104.7 ?
C31 C342 C341 . . . 122.5(6) ?
C31 C342 C343 . . . 120.0(6) ?
C341 C342 C343 . . . 117.4(5) ?
C342 C343 C344 . . . 122.4(7) ?
C342 C343 H343 . . . 119.4 ?
C344 C343 H343 . . . 118.2 ?
C343 C344 C3441 . . . 120.7(7) ?
C343 C344 C345 . . . 117.9(6) ?
C3441 C344 C345 . . . 121.4(5) ?
C344 C3441 C3442 . . . 110.3(9) ?
C344 C3441 C3443 . . . 111.7(6) ?
C344 C3441 C3444 . . . 106.4(8) ?
C344 C3441 C3442' . . . 105.3(9) ?
C344 C3441 C3443' . . . 113.9(16) ?
C344 C3441 C3444' . . . 116.0(14) ?
C3442 C3441 C3443 . . . 116.8(13) ?
C3442 C3441 C3444 . . . 110.2(10) ?
C3443 C3441 C3444 . . . 100.7(9) ?
C3442' C3441 C3443' . . . 105.2(15) ?
C3442' C3441 C3444' . . . 103.4(18) ?
C3443' C3441 C3444' . . . 111.6(17) ?
C3441 C3442 H3442a . . . 108.6 ?
C3441 C3442 H3442b . . . 109.0 ?
C3441 C3442 H3442c . . . 109 ?
H3442a C3442 H3442b . . . 110 ?
H3442a C3442 H3442c . . . 109.9 ?
H3442b C3442 H3442c . . . 110 ?
C3441 C3443 H3443a . . . 110.0 ?
C3441 C3443 H3443b . . . 107.5 ?
C3441 C3443 H3443c . . . 110.9 ?
H3443a C3443 H3443b . . . 107.4 ?
H3443a C3443 H3443c . . . 112.3 ?
H3443b C3443 H3443c . . . 108.5 ?
C3441 C3444 H3444a . . . 110.4 ?
C3441 C3444 H3444b . . . 108.9 ?
C3441 C3444 H3444c . . . 110.2 ?
H3444a C3444 H3444b . . . 108.5 ?
H3444a C3444 H3444c . . . 110.5 ?
H3444b C3444 H3444c . . . 108.2 ?
C3441 C3442' H3442'a . . . 106.1 ?
C3441 C3442' H3442'b . . . 108 ?
C3441 C3442' H3442'c . . . 109 ?
H3442'a C3442' H3442'b . . . 110 ?
H3442'a C3442' H3442'c . . . 110 ?
H3442'b C3442' H3442'c . . . 114 ?
C3441 C3443' H3443'a . . . 110 ?
C3441 C3443' H3443'b . . . 111 ?
C3441 C3443' H3443'c . . . 108 ?
H3443'a C3443' H3443'b . . . 112 ?
H3443'a C3443' H3443'c . . . 107 ?
H3443'b C3443' H3443'c . . . 108 ?
C3441 C3444' H3444'a . . . 109 ?
C3441 C3444' H3444'b . . . 108 ?
C3441 C3444' H3444'c . . . 111 ?
H3444'a C3444' H3444'b . . . 108 ?
H3444'a C3444' H3444'c . . . 111 ?
H3444'b C3444' H3444'c . . . 110 ?
C344 C345 C346 . . . 121.9(5) ?
C344 C345 H345 . . . 119.2 ?
C346 C345 H345 . . . 118.8 ?
C341 C346 C345 . . . 118.0(6) ?
C341 C346 C34 . . . 122.0(6) ?
C345 C346 C34 . . . 119.9(5) ?
C332 C34 C346 . . . 109.7(5) ?
C332 C34 H34a . . . 110.5 ?
C332 C34 H34b . . . 109.5 ?
C346 C34 H34a . . . 110.1 ?
C346 C34 H34b . . . 109.2 ?
H34a C34 H34b . . . 107.8 ?
C411 O411 C4111 . . . 111.0(5) ?
O411 C411 C412 . . . 119.4(5) ?
O411 C411 C416 . . . 118.8(6) ?
C412 C411 C416 . . . 121.8(6) ?
O411 C4111 C4112 . . . 106.1(6) ?
O411 C4111 H4111a . . . 111.6 ?
O411 C4111 H4111b . . . 111.6 ?
C4112 C4111 H4111a . . . 109.8 ?
C4112 C4111 H4111b . . . 110.1 ?
H4111a C4111 H4111b . . . 107.5 ?
C4111 C4112 O4113 . . . 107.7(9) ?
C4111 C4112 H4112a . . . 110.2 ?
C4111 C4112 H4112b . . . 112.4 ?
O4113 C4112 H4112a . . . 110.0 ?
O4113 C4112 H4112b . . . 112.8 ?
H4112a C4112 H4112b . . . 103.6 ?
C411 C412 C413 . . . 117.5(6) ?
C411 C412 C42 . . . 119.9(5) ?
C413 C412 C42 . . . 122.5(6) ?
C412 C413 C414 . . . 123.0(7) ?
C412 C413 H413 . . . 118.1 ?
C414 C413 H413 . . . 118.9 ?
C413 C414 C4141 . . . 121.5(6) ?
C413 C414 C415 . . . 117.6(6) ?
C4141 C414 C415 . . . 120.7(5) ?
C414 C4141 C4142 . . . 111.2(7) ?
C414 C4141 C4143 . . . 107.1(6) ?
C414 C4141 C4144 . . . 112.2(5) ?
C4142 C4141 C4143 . . . 109.9(5) ?
C4142 C4141 C4144 . . . 107.2(6) ?
C4143 C4141 C4144 . . . 109.2(7) ?
C4141 C4142 H4142a . . . 111.6 ?
C4141 C4142 H4142b . . . 111.3 ?
C4141 C4142 H4142c . . . 111.2 ?
H4142a C4142 H4142b . . . 107.6 ?
H4142a C4142 H4142c . . . 107.8 ?
H4142b C4142 H4142c . . . 107.1 ?
C4141 C4143 H4143a . . . 111.1 ?
C4141 C4143 H4143b . . . 111.9 ?
C4141 C4143 H4143c . . . 111.8 ?
H4143a C4143 H4143b . . . 107.3 ?
H4143a C4143 H4143c . . . 106.8 ?
H4143b C4143 H4143c . . . 107.7 ?
C4141 C4144 H4144a . . . 110.8 ?
C4141 C4144 H4144b . . . 110.8 ?
C4141 C4144 H4144c . . . 110.0 ?
H4144a C4144 H4144b . . . 109.2 ?
H4144a C4144 H4144c . . . 108.4 ?
H4144b C4144 H4144c . . . 107.7 ?
C414 C415 C416 . . . 121.6(6) ?
C414 C415 H415 . . . 118.8 ?
C416 C415 H415 . . . 119.5 ?
C411 C416 C415 . . . 118.4(7) ?
C411 C416 C41 . . . 119.7(6) ?
C415 C416 C41 . . . 121.7(6) ?
C416 C41 C442 . . . 110.6(7) ?
C416 C41 H41a . . . 110.3 ?
C416 C41 H41b . . . 109.4 ?
C442 C41 H41a . . . 110.2 ?
C442 C41 H41b . . . 109.1 ?
H41a C41 H41b . . . 107.2 ?
C421 O421 C4211 . . . 111.2(5) ?
O421 C421 C422 . . . 118.6(5) ?
O421 C421 C426 . . . 119.6(5) ?
C422 C421 C426 . . . 121.8(5) ?
O421 C4211 C4212 . . . 108.6(7) ?
O421 C4211 H4211a . . . 110.6 ?
O421 C4211 H4211b . . . 110.5 ?
C4212 C4211 H4211a . . . 110.0 ?
C4212 C4211 H4211b . . . 110.0 ?
H4211a C4211 H4211b . . . 107.1 ?
C4211 C4212 O4213 . . . 112.8(6) ?
C4211 C4212 H4212a . . . 109.8 ?
C4211 C4212 H4212b . . . 108.2 ?
O4213 C4212 H4212a . . . 111.8 ?
O4213 C4212 H4212b . . . 109.9 ?
H4212a C4212 H4212b . . . 104.0 ?
C421 C422 C423 . . . 117.6(6) ?
C421 C422 C43 . . . 122.2(5) ?
C423 C422 C43 . . . 120.0(5) ?
C422 C423 C424 . . . 122.9(6) ?
C422 C423 H423 . . . 119.0 ?
C424 C423 H423 . . . 118.1 ?
C423 C424 C4241 . . . 122.5(6) ?
C423 C424 C425 . . . 116.7(6) ?
C4241 C424 C425 . . . 120.8(6) ?
C424 C4241 C4242 . . . 107.9(6) ?
C424 C4241 C4243 . . . 112.9(7) ?
C424 C4241 C4244 . . . 112.3(6) ?
C4242 C4241 C4243 . . . 108.8(10) ?
C4242 C4241 C4244 . . . 105.5(9) ?
C4243 C4241 C4244 . . . 109.2(7) ?
C4241 C4242 H4242a . . . 111.2 ?
C4241 C4242 H4242b . . . 110.0 ?
C4241 C4242 H4242c . . . 110.4 ?
H4242a C4242 H4242b . . . 108.7 ?
H4242a C4242 H4242c . . . 109.0 ?
H4242b C4242 H4242c . . . 107.4 ?
C4241 C4243 H4243a . . . 111.2 ?
C4241 C4243 H4243b . . . 111.9 ?
C4241 C4243 H4243c . . . 109.7 ?
H4243a C4243 H4243b . . . 109.3 ?
H4243a C4243 H4243c . . . 106.9 ?
H4243b C4243 H4243c . . . 107.6 ?
C4241 C4244 H4244a . . . 112.7 ?
C4241 C4244 H4244b . . . 109.3 ?
C4241 C4244 H4244c . . . 112.0 ?
H4244a C4244 H4244b . . . 106.6 ?
H4244a C4244 H4244c . . . 110.0 ?
H4244b C4244 H4244c . . . 105.9 ?
C424 C425 C426 . . . 122.6(6) ?
C424 C425 H425 . . . 117.8 ?
C426 C425 H425 . . . 119.6 ?
C421 C426 C425 . . . 118.1(6) ?
C421 C426 C42 . . . 122.0(5) ?
C425 C426 C42 . . . 119.8(5) ?
C412 C42 C426 . . . 111.3(4) ?
C412 C42 H42a . . . 110.0 ?
C412 C42 H42b . . . 110.3 ?
C426 C42 H42a . . . 108.7 ?
C426 C42 H42b . . . 108.9 ?
H42a C42 H42b . . . 107.7 ?
C431 O431 C4311 . . . 112.1(5) ?
O431 C431 C432 . . . 119.8(6) ?
O431 C431 C436 . . . 119.5(5) ?
C432 C431 C436 . . . 120.7(5) ?
O431 C4311 C4312 . . . 114.0(8) ?
O431 C4311 H4311a . . . 109.0 ?
O431 C4311 H4311b . . . 108.8 ?
C4312 C4311 H4311a . . . 109.1 ?
C4312 C4311 H4311b . . . 108.9 ?
H4311a C4311 H4311b . . . 106.7 ?
C4311 C4312 O4313 . . . 114.5(7) ?
C4311 C4312 H4312a . . . 108.5 ?
C4311 C4312 H4312b . . . 109.1 ?
O4313 C4312 H4312a . . . 109.7 ?
O4313 C4312 H4312b . . . 109.6 ?
H4312a C4312 H4312b . . . 105.0 ?
C431 C432 C433 . . . 118.0(6) ?
C431 C432 C44 . . . 121.8(5) ?
C433 C432 C44 . . . 119.8(5) ?
C432 C433 C434 . . . 123.4(5) ?
C432 C433 H433 . . . 118.0 ?
C434 C433 H433 . . . 118.6 ?
C433 C434 C4341 . . . 123.5(5) ?
C433 C434 C435 . . . 116.1(5) ?
C4341 C434 C435 . . . 120.4(6) ?
C434 C4341 C4342 . . . 109.7(4) ?
C434 C4341 C4343 . . . 109.3(5) ?
C434 C4341 C4344 . . . 112.1(6) ?
C4342 C4341 C4343 . . . 109.4(6) ?
C4342 C4341 C4344 . . . 107.9(5) ?
C4343 C4341 C4344 . . . 108.2(4) ?
C4341 C4342 H4342a . . . 111.2 ?
C4341 C4342 H4342b . . . 111.1 ?
C4341 C4342 H4342c . . . 111.4 ?
H4342a C4342 H4342b . . . 107.5 ?
H4342a C4342 H4342c . . . 107.8 ?
H4342b C4342 H4342c . . . 107.6 ?
C4341 C4343 H4343a . . . 109.9 ?
C4341 C4343 H4343b . . . 110.2 ?
C4341 C4343 H4343c . . . 109.5 ?
H4343a C4343 H4343b . . . 109.5 ?
H4343a C4343 H4343c . . . 108.8 ?
H4343b C4343 H4343c . . . 109.0 ?
C4341 C4344 H4344a . . . 111.3 ?
C4341 C4344 H4344b . . . 110.3 ?
C4341 C4344 H4344c . . . 110.9 ?
H4344a C4344 H4344b . . . 108.0 ?
H4344a C4344 H4344c . . . 108.6 ?
H4344b C4344 H4344c . . . 107.6 ?
C434 C435 C436 . . . 123.1(7) ?
C434 C435 H435 . . . 118.3 ?
C436 C435 H435 . . . 118.5 ?
C431 C436 C435 . . . 118.3(5) ?
C431 C436 C43 . . . 122.0(5) ?
C435 C436 C43 . . . 119.4(6) ?
C422 C43 C436 . . . 110.2(4) ?
C422 C43 H43a . . . 109.6 ?
C422 C43 H43b . . . 109.8 ?
C436 C43 H43a . . . 110.0 ?
C436 C43 H43b . . . 110.1 ?
H43a C43 H43b . . . 107.1 ?
C4411 O441 C441 . . . 110.8(5) ?
O441 C4411 C4412 . . . 112.1(6) ?
O441 C4411 H4411a . . . 110.4 ?
O441 C4411 H4411b . . . 108.7 ?
C4412 C4411 H4411a . . . 110.5 ?
C4412 C4411 H4411b . . . 109.8 ?
H4411a C4411 H4411b . . . 105.2 ?
C4411 C4412 O4413 . . . 104.1(8) ?
C4411 C4412 H4412a . . . 111.4 ?
C4411 C4412 H4412b . . . 114.1 ?
O4413 C4412 H4412a . . . 111.6 ?
O4413 C4412 H4412b . . . 114.6 ?
H4412a C4412 H4412b . . . 101.2 ?
O441 C441 C442 . . . 118.5(6) ?
O441 C441 C446 . . . 120.6(6) ?
C442 C441 C446 . . . 120.9(6) ?
C41 C442 C441 . . . 122.5(6) ?
C41 C442 C443 . . . 119.9(6) ?
C441 C442 C443 . . . 117.5(6) ?
C442 C443 C444 . . . 122.6(6) ?
C442 C443 H443 . . . 117.8 ?
C444 C443 H443 . . . 119.6 ?
C443 C444 C4441 . . . 121.6(6) ?
C443 C444 C445 . . . 117.5(6) ?
C4441 C444 C445 . . . 120.8(6) ?
C444 C4441 C4442 . . . 109.9(9) ?
C444 C4441 C4443 . . . 111.9(6) ?
C444 C4441 C4444 . . . 110.5(6) ?
C4442 C4441 C4443 . . . 107.4(9) ?
C4442 C4441 C4444 . . . 111.4(10) ?
C4443 C4441 C4444 . . . 105.6(10) ?
C4441 C4442 H4442a . . . 113.2 ?
C4441 C4442 H4442b . . . 113.4 ?
C4441 C4442 H4442c . . . 109.5 ?
H4442a C4442 H4442b . . . 109.9 ?
H4442a C4442 H4442c . . . 105.3 ?
H4442b C4442 H4442c . . . 104.9 ?
C4441 C4443 H4443a . . . 110.7 ?
C4441 C4443 H4443b . . . 109.0 ?
C4441 C4443 H4443c . . . 112.0 ?
H4443a C4443 H4443b . . . 106.9 ?
H4443a C4443 H4443c . . . 110.2 ?
H4443b C4443 H4443c . . . 107.8 ?
C4441 C4444 H4444a . . . 113.5 ?
C4441 C4444 H4444b . . . 113.8 ?
C4441 C4444 H4444c . . . 109.4 ?
H4444a C4444 H4444b . . . 110.0 ?
H4444a C4444 H4444c . . . 104.7 ?
H4444b C4444 H4444c . . . 104.7 ?
C444 C445 C446 . . . 123.0(6) ?
C444 C445 H445 . . . 118.5 ?
C446 C445 H445 . . . 118.5 ?
C441 C446 C445 . . . 118.5(6) ?
C441 C446 C44 . . . 121.4(5) ?
C445 C446 C44 . . . 119.9(6) ?
C432 C44 C446 . . . 108.7(6) ?
C432 C44 H44a . . . 109.0 ?
C432 C44 H44b . . . 110.4 ?
C446 C44 H44a . . . 110.1 ?
C446 C44 H44b . . . 111.4 ?
H44a C44 H44b . . . 107.2 ?
C1011 C101 C102 . . . 119.9(10) ?
C1011 C101 C106 . . . 120.0(9) ?
C102 C101 C106 . . . 120.1(8) ?
C101 C1011 H1011a . . . 106.0 ?
C101 C1011 H1011b . . . 110.3 ?
C101 C1011 H1011c . . . 110.3 ?
H1011a C1011 H1011b . . . 110 ?
H1011a C1011 H1011c . . . 110.3 ?
H1011b C1011 H1011c . . . 109.4 ?
C101 C102 C103 . . . 120.0(9) ?
C101 C102 H102 . . . 120.0 ?
C103 C102 H102 . . . 120.0 ?
C102 C103 C104 . . . 120.1(9) ?
C102 C103 H103 . . . 120.0 ?
C104 C103 H103 . . . 120.0 ?
C103 C104 C105 . . . 119.9(10) ?
C103 C104 H104 . . . 120.0 ?
C105 C104 H104 . . . 120.1 ?
C104 C105 C106 . . . 120.0(10) ?
C104 C105 H105 . . . 120.0 ?
C106 C105 H105 . . . 120.0 ?
C101 C106 C105 . . . 120.0(8) ?
C101 C106 H106 . . . 120.0 ?
C105 C106 H106 . . . 120.0 ?
C1011' C101' C102' . . . 120.0(18) ?
C1011' C101' C106' . . . 120.0(16) ?
C102' C101' C106' . . . 120.0(17) ?
H1011'a C1011' H1011'b . . . 110 ?
H1011'a C1011' H1011'c . . . 109 ?
H1011'b C1011' H1011'c . . . 109 ?
C101' C102' C103' . . . 119.9(17) ?
C101' C102' H102' . . . 120 ?
C103' C102' H102' . . . 120 ?
C102' C103' C104' . . . 120.1(16) ?
C102' C103' H103' . . . 120 ?
C104' C103' H103' . . . 120 ?
C103' C104' C105' . . . 120(2) ?
C103' C104' H104' . . . 120 ?
C105' C104' H104' . . . 120 ?
C104' C105' C106' . . . 120.1(19) ?
C104' C105' H105' . . . 120 ?
C106' C105' H105' . . . 120 ?
C101' C106' C105' . . . 120.0(15) ?
C101' C106' H106' . . . 120 ?
C105' C106' H106' . . . 120 ?
C2011 C201 C202 . . . 120.0(11) ?
C2011 C201 C206 . . . 120.0(10) ?
C202 C201 C206 . . . 120.1(9) ?
C201 C2011 H2011a . . . 112.5 ?
C201 C2011 H2011b . . . 109 ?
C201 C2011 H2011c . . . 108.7 ?
H2011a C2011 H2011b . . . 109 ?
H2011a C2011 H2011c . . . 109 ?
H2011b C2011 H2011c . . . 109 ?
C201 C202 C203 . . . 119.9(9) ?
C201 C202 H202 . . . 120.1 ?
C203 C202 H202 . . . 120.1 ?
C202 C203 C204 . . . 120.1(9) ?
C202 C203 H203 . . . 120.0 ?
C204 C203 H203 . . . 120 ?
C203 C204 C205 . . . 120.0(12) ?
C203 C204 H204 . . . 120 ?
C205 C204 H204 . . . 120 ?
C204 C205 C206 . . . 120.0(11) ?
C204 C205 H205 . . . 120.0 ?
C206 C205 H205 . . . 120.0 ?
C201 C206 C205 . . . 120.0(8) ?
C201 C206 H206 . . . 120.0 ?
C2011' C201' C202' . . . 120.0(19) ?
C2011' C201' C206' . . . 120.0(16) ?
C202' C201' C206' . . . 120.0(14) ?
C201' C2011' H2011'a . . . 107 ?
C201' C2011' H2011'b . . . 110 ?
C201' C2011' H2011'c . . . 110 ?
H2011'a C2011' H2011'b . . . 110 ?
H2011'a C2011' H2011'c . . . 110 ?
H2011'b C2011' H2011'c . . . 109 ?
C201' C202' C203' . . . 120.0(17) ?
C201' C202' H202' . . . 120 ?
C202' C203' C204' . . . 120.0(13) ?
C202' C203' H203' . . . 120 ?
C204' C203' H203' . . . 120 ?
C203' C204' C205' . . . 119.9(16) ?
C203' C204' H204' . . . 120 ?
C205' C204' H204' . . . 120 ?
C204' C205' C206' . . . 120(2) ?
C204' C205' H205' . . . 120 ?
C206' C205' H205' . . . 120 ?
C201' C206' C205' . . . 120.0(13) ?
C201' C206' H206' . . . 120 ?
C205' C206' H206' . . . 120 ?
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
O111 C111 . . 1.377(7) ?
O111 C1111 . . 1.446(8) ?
C111 C112 . . 1.382(9) ?
C111 C116 . . 1.402(9) ?
C1111 C1112 . . 1.492(12) ?
C1111 H1111a . . .982 ?
C1111 H1111b . . .961 ?
C1112 O1113 . . 1.389(11) ?
C1112 H1112a . . .981 ?
C1112 H1112b . . .987 ?
C112 C113 . . 1.395(9) ?
C112 C12 . . 1.504(10) ?
C113 C114 . . 1.404(10) ?
C113 H113 . . .973 ?
C114 C1141 . . 1.529(9) ?
C114 C115 . . 1.380(10) ?
C1141 C1142 . . 1.511(13) ?
C1141 C1143 . . 1.552(14) ?
C1141 C1144 . . 1.526(14) ?
C1142 H1142a . . .952 ?
C1142 H1142b . . .951 ?
C1142 H1142c . . .976 ?
C1143 H1143a . . .954 ?
C1143 H1143b . . .999 ?
C1143 H1143c . . .923 ?
C1144 H1144a . . .941 ?
C1144 H1144b . . .965 ?
C1144 H1144c . . .975 ?
C115 C116 . . 1.397(9) ?
C115 H115 . . .966 ?
C116 C11 . . 1.519(9) ?
C11 C142 . . 1.508(11) ?
C11 H11a . . .968 ?
C11 H11b . . .957 ?
O121 C121 . . 1.399(6) ?
O121 C1211 . . 1.428(8) ?
C121 C122 . . 1.399(11) ?
C121 C126 . . 1.388(9) ?
C1211 C1212 . . 1.449(15) ?
C1211 H1211a . . .954 ?
C1211 H1211b . . .980 ?
C1212 O1213 . . 1.445(12) ?
C1212 H1212a . . .991 ?
C1212 H1212b . . .986 ?
C122 C123 . . 1.371(8) ?
C122 C13 . . 1.525(9) ?
C123 C124 . . 1.389(10) ?
C123 H123 . . .984 ?
C124 C1241 . . 1.536(8) ?
C124 C125 . . 1.389(12) ?
C1241 C1242 . . 1.533(13) ?
C1241 C1243 . . 1.502(16) ?
C1241 C1244 . . 1.501(14) ?
C1242 H1242a . . .954 ?
C1242 H1242b . . .949 ?
C1242 H1242c . . .978 ?
C1243 H1243a . . .955 ?
C1243 H1243b . . .952 ?
C1243 H1243c . . .967 ?
C1244 H1244a . . .966 ?
C1244 H1244b . . .946 ?
C1244 H1244c . . .951 ?
C125 C126 . . 1.376(8) ?
C125 H125 . . .974 ?
C126 C12 . . 1.521(12) ?
C12 H12a . . .959 ?
C12 H12b . . .972 ?
O131 C131 . . 1.385(8) ?
O131 C1311 . . 1.440(7) ?
C131 C132 . . 1.376(9) ?
C131 C136 . . 1.418(9) ?
C1311 C1312 . . 1.489(11) ?
C1311 H1311a . . .960 ?
C1311 H1311b . . .974 ?
C1312 O1313 . . 1.380(13) ?
C1312 H1312a . . .981 ?
C1312 H1312b . . .990 ?
C132 C133 . . 1.395(10) ?
C132 C14 . . 1.513(9) ?
C133 C134 . . 1.399(10) ?
C133 H133 . . .972 ?
C134 C1341 . . 1.537(10) ?
C134 C135 . . 1.382(9) ?
C1341 C1342 . . 1.528(12) ?
C1341 C1343 . . 1.519(12) ?
C1341 C1344 . . 1.549(10) ?
C1342 H1342a . . .951 ?
C1342 H1342b . . .948 ?
C1342 H1342c . . .973 ?
C1343 H1343a . . .961 ?
C1343 H1343b . . .971 ?
C1343 H1343c . . .942 ?
C1344 H1344a . . .945 ?
C1344 H1344b . . .971 ?
C1344 H1344c . . .958 ?
C135 C136 . . 1.395(10) ?
C135 H135 . . .967 ?
C136 C13 . . 1.515(10) ?
C13 H13a . . .954 ?
C13 H13b . . .957 ?
O141 C141 . . 1.390(6) ?
O141 C1411 . . 1.429(8) ?
C141 C142 . . 1.404(9) ?
C141 C146 . . 1.394(10) ?
C1411 C1412 . . 1.688(17) ?
C1411 H1411a . . .978 ?
C1411 H1411b . . .971 ?
C1412 O1413 . . 1.238(17) ?
C1412 H1412a . . .968 ?
C1412 H1412b . . .983 ?
C142 C143 . . 1.384(7) ?
C143 C144 . . 1.386(11) ?
C143 H143 . . .968 ?
C144 C1441 . . 1.539(7) ?
C144 C145 . . 1.386(9) ?
C1441 C1442 . . 1.523(11) ?
C1441 C1443 . . 1.519(11) ?
C1441 C1444 . . 1.539(13) ?
C1442 H1442a . . .959 ?
C1442 H1442b . . .967 ?
C1442 H1442c . . .956 ?
C1443 H1443a . . .966 ?
C1443 H1443b . . .958 ?
C1443 H1443c . . .958 ?
C1444 H1444a . . .955 ?
C1444 H1444b . . .967 ?
C1444 H1444c . . .933 ?
C145 C146 . . 1.400(7) ?
C145 H145 . . .974 ?
C146 C14 . . 1.524(9) ?
C14 H14a . . .960 ?
C14 H14b . . .970 ?
O211 C211 . . 1.388(8) ?
O211 C2111 . . 1.430(8) ?
C211 C212 . . 1.389(9) ?
C211 C216 . . 1.398(10) ?
C2111 C2112 . . 1.501(11) ?
C2111 H2111a . . .958 ?
C2111 H2111b . . .972 ?
C2112 O2113 . . 1.397(10) ?
C2112 H2112a . . .972 ?
C2112 H2112b . . .986 ?
C212 C213 . . 1.379(9) ?
C212 C22 . . 1.517(10) ?
C213 C214 . . 1.393(11) ?
C213 H213 . . .973 ?
C214 C2141 . . 1.539(11) ?
C214 C215 . . 1.378(10) ?
C2141 C2142 . . 1.520(15) ?
C2141 C2144 . . 1.541(14) ?
C2141 C2143 . . 1.499(16) ?
C2142 H2142a . . .965 ?
C2142 H2142b . . .961 ?
C2142 H2142c . . .952 ?
C2144 H2144a . . .971 ?
C2144 H2144b . . .938 ?
C2144 H2144c . . 1.011 ?
C2143 H2143a . . .940 ?
C2143 H2143b . . .996 ?
C2143 H2143c . . .928 ?
C215 C216 . . 1.395(9) ?
C215 H215 . . .971 ?
C216 C21 . . 1.520(10) ?
C21 C242 . . 1.530(9) ?
C21 H21a . . .968 ?
C21 H21b . . .963 ?
O221 C221 . . 1.390(7) ?
O221 C2211 . . 1.440(10) ?
C221 C222 . . 1.397(8) ?
C221 C226 . . 1.388(8) ?
C2211 C2212 . . 1.533(11) ?
C2211 H2211a . . .955 ?
C2211 H2211b . . .977 ?
C2212 O2213 . . 1.354(11) ?
C2212 H2212a . . .999 ?
C2212 H2212b . . .972 ?
C222 C223 . . 1.417(8) ?
C222 C23 . . 1.523(8) ?
C223 C224 . . 1.372(9) ?
C223 H223 . . .968 ?
C224 C2241 . . 1.531(8) ?
C224 C225 . . 1.406(8) ?
C2241 C2242 . . 1.515(16) ?
C2241 C2243 . . 1.507(13) ?
C2241 C2244 . . 1.489(14) ?
C2242 H2242a . . .932 ?
C2242 H2242b . . .970 ?
C2242 H2242c . . .946 ?
C2243 H2243a . . .951 ?
C2243 H2243b . . .984 ?
C2243 H2243c . . .946 ?
C2244 H2244a . . .950 ?
C2244 H2244b . . .946 ?
C2244 H2244c . . .976 ?
C225 C226 . . 1.385(8) ?
C225 H225 . . .969 ?
C226 C22 . . 1.521(8) ?
C22 H22a . . .958 ?
C22 H22b . . .966 ?
O231 C231 . . 1.395(7) ?
O231 C2311 . . 1.431(8) ?
C231 C232 . . 1.402(10) ?
C231 C236 . . 1.381(7) ?
C2311 C2312 . . 1.473(12) ?
C2311 H2311a . . .966 ?
C2311 H2311b . . .958 ?
C2312 O2313 . . 1.411(13) ?
C2312 H2312a . . .977 ?
C2312 H2312b . . .980 ?
C232 C233 . . 1.387(8) ?
C232 C24 . . 1.507(8) ?
C233 C234 . . 1.393(7) ?
C233 H233 . . .968 ?
C234 C2341 . . 1.533(8) ?
C234 C235 . . 1.406(10) ?
C2341 C2342 . . 1.531(10) ?
C2341 C2343 . . 1.524(12) ?
C2341 C2344 . . 1.528(9) ?
C2342 H2342a . . .938 ?
C2342 H2342b . . .969 ?
C2342 H2342c . . .963 ?
C2343 H2343a . . .951 ?
C2343 H2343b . . .952 ?
C2343 H2343c . . .973 ?
C2344 H2344a . . .955 ?
C2344 H2344b . . .954 ?
C2344 H2344c . . .967 ?
C235 C236 . . 1.399(8) ?
C235 H235 . . .966 ?
C236 C23 . . 1.525(10) ?
C23 H23a . . .962 ?
C23 H23b . . .963 ?
O241 C241 . . 1.402(7) ?
O241 C2411 . . 1.428(8) ?
C241 C242 . . 1.386(9) ?
C241 C246 . . 1.380(8) ?
C2411 C2412 . . 1.456(10) ?
C2411 H2411a . . .985 ?
C2411 H2411b . . .956 ?
C2412 O2413 . . 1.451(11) ?
C2412 H2412a . . .964 ?
C2412 H2412b . . .973 ?
C242 C243 . . 1.378(9) ?
C243 C244 . . 1.400(9) ?
C243 H243 . . .972 ?
C244 C2441 . . 1.519(9) ?
C244 C245 . . 1.403(9) ?
C2441 C2442 . . 1.49(2) ?
C2441 C2443 . . 1.491(12) ?
C2441 C2444 . . 1.518(14) ?
C2442 H2442a . . .954 ?
C2442 H2442b . . .955 ?
C2442 H2442c . . .974 ?
C2443 H2443a . . .960 ?
C2443 H2443b . . .955 ?
C2443 H2443c . . .952 ?
C2444 H2444a . . .952 ?
C2444 H2444b . . .972 ?
C2444 H2444c . . .945 ?
C245 C246 . . 1.385(9) ?
C245 H245 . . .966 ?
C246 C24 . . 1.532(9) ?
C24 H24a . . .968 ?
C24 H24b . . .953 ?
O311 C311 . . 1.382(10) ?
O311 C3111 . . 1.441(9) ?
C311 C312 . . 1.388(10) ?
C311 C316 . . 1.405(10) ?
C3111 C3112 . . 1.538(16) ?
C3111 H3111a . . .952 ?
C3111 H3111b . . .969 ?
C3112 O3113 . . 1.366(11) ?
C3112 H3112a . . .963 ?
C3112 H3112b . . .985 ?
C312 C313 . . 1.393(12) ?
C312 C32 . . 1.527(11) ?
C313 C314 . . 1.403(10) ?
C313 H313 . . .978 ?
C314 C3141 . . 1.540(12) ?
C314 C315 . . 1.398(9) ?
C3141 C3142 . . 1.525(10) ?
C3141 C3143 . . 1.539(10) ?
C3141 C3144 . . 1.527(9) ?
C3142 H3142a . . .957 ?
C3142 H3142b . . .982 ?
C3142 H3142c . . .953 ?
C3143 H3143a . . .954 ?
C3143 H3143b . . .965 ?
C3143 H3143c . . .947 ?
C3144 H3144a . . .957 ?
C3144 H3144b . . .957 ?
C3144 H3144c . . .961 ?
C315 C316 . . 1.389(11) ?
C315 H315 . . .968 ?
C316 C31 . . 1.503(9) ?
C31 C342 . . 1.519(7) ?
C31 H31a . . .968 ?
C31 H31b . . .969 ?
O321 C321 . . 1.391(9) ?
O321 C3211 . . 1.455(10) ?
C321 C322 . . 1.374(7) ?
C321 C326 . . 1.407(12) ?
C3211 C3212 . . 1.434(13) ?
C3211 H3211a . . .983 ?
C3211 H3211b . . .966 ?
C3212 O3213 . . 1.498(13) ?
C3212 H3212a . . .993 ?
C3212 H3212b . . .977 ?
C322 C323 . . 1.390(10) ?
C322 C33 . . 1.519(11) ?
C323 C324 . . 1.379(13) ?
C323 H323 . . .973 ?
C324 C3241 . . 1.550(13) ?
C324 C325 . . 1.377(9) ?
C3241 C3242 . . 1.550(16) ?
C3241 C3243 . . 1.528(19) ?
C3241 C3244 . . 1.529(13) ?
C3242 H3242a . . .948 ?
C3242 H3242b . . .966 ?
C3242 H3242c . . .963 ?
C3243 H3243a . . .952 ?
C3243 H3243b . . .970 ?
C3243 H3243c . . .970 ?
C3244 H3244a . . .946 ?
C3244 H3244b . . .962 ?
C3244 H3244c . . .959 ?
C325 C326 . . 1.378(12) ?
C325 H325 . . .986 ?
C326 C32 . . 1.527(8) ?
C32 H32a . . .974 ?
C32 H32b . . .953 ?
O331 C331 . . 1.392(6) ?
O331 C3311 . . 1.486(11) ?
C331 C332 . . 1.403(8) ?
C331 C336 . . 1.390(8) ?
C3311 C3312 . . 1.404(12) ?
C3311 H3311a . . .963 ?
C3311 H3311b . . .956 ?
C3312 O3313 . . 1.401(10) ?
C3312 H3312a . . .976 ?
C3312 H3312b . . .979 ?
C332 C333 . . 1.392(7) ?
C332 C34 . . 1.521(8) ?
C333 C334 . . 1.398(8) ?
C333 H333 . . .968 ?
C334 C3341 . . 1.529(7) ?
C334 C335 . . 1.392(8) ?
C3341 C3342 . . 1.525(10) ?
C3341 C3343 . . 1.529(10) ?
C3341 C3344 . . 1.535(12) ?
C3342 H3342a . . .949 ?
C3342 H3342b . . .971 ?
C3342 H3342c . . .965 ?
C3343 H3343a . . .952 ?
C3343 H3343b . . .952 ?
C3343 H3343c . . .962 ?
C3344 H3344a . . .946 ?
C3344 H3344b . . .959 ?
C3344 H3344c . . .954 ?
C335 C336 . . 1.387(7) ?
C335 H335 . . .978 ?
C336 C33 . . 1.509(8) ?
C33 H33a . . .972 ?
C33 H33b . . .958 ?
O341 C341 . . 1.399(8) ?
O341 C3411 . . 1.434(9) ?
C341 C342 . . 1.401(10) ?
C341 C346 . . 1.387(7) ?
C3411 C3412 . . 1.498(12) ?
C3411 H3411a . . .958 ?
C3411 H3411b . . .972 ?
C3412 O3413 . . 1.446(9) ?
C3412 H3412a . . .989 ?
C3412 H3412b . . .970 ?
C342 C343 . . 1.396(10) ?
C343 C344 . . 1.391(7) ?
C343 H343 . . .977 ?
C344 C3441 . . 1.533(10) ?
C344 C345 . . 1.389(11) ?
C3441 C3442 . . 1.43(2) ?
C3441 C3443 . . 1.540(18) ?
C3441 C3444 . . 1.597(15) ?
C3441 C3442' . . 1.73(3) ?
C3441 C3443' . . 1.52(3) ?
C3441 C3444' . . 1.29(3) ?
C3442 C3442' . . 1.39(3) ?
C3442 C3443' . . 1.39(4) ?
C3442 H3442a . . .95 ?
C3442 H3442b . . .95 ?
C3442 H3442c . . .94 ?
C3443 H3443a . . .941 ?
C3443 H3443b . . .984 ?
C3443 H3443c . . .927 ?
C3444 H3444a . . .943 ?
C3444 H3444b . . .968 ?
C3444 H3444c . . .946 ?
C3442' H3442'a . . .97 ?
C3442' H3442'b . . .93 ?
C3442' H3442'c . . .92 ?
C3443' H3443'a . . .95 ?
C3443' H3443'b . . .93 ?
C3443' H3443'c . . .99 ?
C3444' H3444'a . . .95 ?
C3444' H3444'b . . .96 ?
C3444' H3444'c . . .92 ?
C345 C346 . . 1.399(9) ?
C345 H345 . . .965 ?
C346 C34 . . 1.520(10) ?
C34 H34a . . .953 ?
C34 H34b . . .967 ?
O411 C411 . . 1.385(8) ?
O411 C4111 . . 1.427(8) ?
C411 C412 . . 1.397(10) ?
C411 C416 . . 1.396(9) ?
C4111 C4112 . . 1.586(14) ?
C4111 H4111a . . .960 ?
C4111 H4111b . . .963 ?
C4112 O4113 . . 1.359(11) ?
C4112 H4112a . . 1.005 ?
C4112 H4112b . . .968 ?
C412 C413 . . 1.385(9) ?
C412 C42 . . 1.504(9) ?
C413 C414 . . 1.396(9) ?
C413 H413 . . .971 ?
C414 C4141 . . 1.541(9) ?
C414 C415 . . 1.392(10) ?
C4141 C4142 . . 1.523(12) ?
C4141 C4143 . . 1.534(10) ?
C4141 C4144 . . 1.513(10) ?
C4142 H4142a . . .957 ?
C4142 H4142b . . .965 ?
C4142 H4142c . . .964 ?
C4143 H4143a . . .968 ?
C4143 H4143b . . .957 ?
C4143 H4143c . . .964 ?
C4144 H4144a . . .947 ?
C4144 H4144b . . .956 ?
C4144 H4144c . . .966 ?
C415 C416 . . 1.396(9) ?
C415 H415 . . .982 ?
C416 C41 . . 1.514(11) ?
C41 C442 . . 1.514(9) ?
C41 H41a . . .954 ?
C41 H41b . . .973 ?
O421 C421 . . 1.404(7) ?
O421 C4211 . . 1.420(8) ?
C421 C422 . . 1.394(8) ?
C421 C426 . . 1.399(8) ?
C4211 C4212 . . 1.530(10) ?
C4211 H4211a . . .967 ?
C4211 H4211b . . .961 ?
C4212 O4213 . . 1.409(12) ?
C4212 H4212a . . .971 ?
C4212 H4212b . . .998 ?
C422 C423 . . 1.394(9) ?
C422 C43 . . 1.520(9) ?
C423 C424 . . 1.396(9) ?
C423 H423 . . .966 ?
C424 C4241 . . 1.522(9) ?
C424 C425 . . 1.409(9) ?
C4241 C4242 . . 1.51(2) ?
C4241 C4243 . . 1.471(14) ?
C4241 C4244 . . 1.495(11) ?
C4242 H4242a . . .945 ?
C4242 H4242b . . .964 ?
C4242 H4242c . . .960 ?
C4243 H4243a . . .955 ?
C4243 H4243b . . .947 ?
C4243 H4243c . . .976 ?
C4244 H4244a . . .943 ?
C4244 H4244b . . .992 ?
C4244 H4244c . . .951 ?
C425 C426 . . 1.381(8) ?
C425 H425 . . .958 ?
C426 C42 . . 1.523(9) ?
C42 H42a . . .967 ?
C42 H42b . . .955 ?
O431 C431 . . 1.386(7) ?
O431 C4311 . . 1.467(9) ?
C431 C432 . . 1.399(8) ?
C431 C436 . . 1.406(10) ?
C4311 C4312 . . 1.448(12) ?
C4311 H4311a . . .968 ?
C4311 H4311b . . .966 ?
C4312 O4313 . . 1.392(9) ?
C4312 H4312a . . .979 ?
C4312 H4312b . . .977 ?
C432 C433 . . 1.396(8) ?
C432 C44 . . 1.514(10) ?
C433 C434 . . 1.389(10) ?
C433 H433 . . .966 ?
C434 C4341 . . 1.527(8) ?
C434 C435 . . 1.406(8) ?
C4341 C4342 . . 1.515(10) ?
C4341 C4343 . . 1.534(10) ?
C4341 C4344 . . 1.536(9) ?
C4342 H4342a . . .960 ?
C4342 H4342b . . .962 ?
C4342 H4342c . . .959 ?
C4343 H4343a . . .951 ?
C4343 H4343b . . .949 ?
C4343 H4343c . . .957 ?
C4344 H4344a . . .952 ?
C4344 H4344b . . .965 ?
C4344 H4344c . . .958 ?
C435 C436 . . 1.383(8) ?
C435 H435 . . .972 ?
C436 C43 . . 1.514(8) ?
C43 H43a . . .968 ?
C43 H43b . . .961 ?
O441 C4411 . . 1.454(12) ?
O441 C441 . . 1.383(7) ?
C4411 C4412 . . 1.453(12) ?
C4411 H4411a . . .967 ?
C4411 H4411b . . .985 ?
C4412 O4413 . . 1.498(12) ?
C4412 H4412a . . 1.023 ?
C4412 H4412b . . .983 ?
C441 C442 . . 1.405(9) ?
C441 C446 . . 1.387(9) ?
C442 C443 . . 1.401(10) ?
C443 C444 . . 1.370(10) ?
C443 H443 . . .978 ?
C444 C4441 . . 1.552(10) ?
C444 C445 . . 1.384(9) ?
C4441 C4442 . . 1.455(18) ?
C4441 C4443 . . 1.495(16) ?
C4441 C4444 . . 1.507(15) ?
C4442 H4442a . . .945 ?
C4442 H4442b . . .95 ?
C4442 H4442c . . 1.006 ?
C4443 H4443a . . .952 ?
C4443 H4443b . . .980 ?
C4443 H4443c . . .940 ?
C4444 H4444a . . .947 ?
C4444 H4444b . . .947 ?
C4444 H4444c . . 1.012 ?
C445 C446 . . 1.371(9) ?
C445 H445 . . .976 ?
C446 C44 . . 1.520(9) ?
C44 H44a . . .978 ?
C44 H44b . . .950 ?
C101 C1011 . . 1.521(15) ?
C101 C102 . . 1.400(12) ?
C101 C106 . . 1.398(13) ?
C1011 H1011a . . .95 ?
C1011 H1011b . . .950 ?
C1011 H1011c . . .95 ?
C102 C103 . . 1.399(15) ?
C102 H102 . . .950 ?
C103 C104 . . 1.401(17) ?
C103 H103 . . .950 ?
C104 C105 . . 1.401(16) ?
C104 H104 . . .950 ?
C105 C106 . . 1.400(15) ?
C105 H105 . . .95 ?
C106 H106 . . .950 ?
C101' C1011' . . 1.52(3) ?
C101' C102' . . 1.40(2) ?
C101' C106' . . 1.40(3) ?
C1011' H1011'a . . .95 ?
C1011' H1011'b . . .95 ?
C1011' H1011'c . . .95 ?
C102' C103' . . 1.40(3) ?
C102' H102' . . .95 ?
C103' C104' . . 1.40(4) ?
C103' H103' . . .95 ?
C104' C105' . . 1.40(3) ?
C104' H104' . . .95 ?
C105' C106' . . 1.40(3) ?
C105' H105' . . .95 ?
C106' H106' . . .95 ?
C201 C2011 . . 1.520(18) ?
C201 C202 . . 1.400(12) ?
C201 C206 . . 1.399(14) ?
C2011 H2011a . . .95(2) ?
C2011 H2011b . . .95(3) ?
C2011 H2011c . . .95(2) ?
C202 C203 . . 1.40(2) ?
C202 H202 . . .950 ?
C203 C204 . . 1.40(2) ?
C203 H203 . . .950 ?
C204 C205 . . 1.398(18) ?
C204 H204 . . .95(2) ?
C205 C206 . . 1.400(19) ?
C205 H205 . . .95 ?
C206 H206 . . .950 ?
C201' C2011' . . 1.35(2) ?
C201' C202' . . 1.399(19) ?
C201' C206' . . 1.40(3) ?
C2011' H2011'a . . .95 ?
C2011' H2011'b . . .95 ?
C2011' H2011'c . . .95 ?
C202' C203' . . 1.40(3) ?
C202' H202' . . .95 ?
C203' C204' . . 1.40(3) ?
C203' H203' . . .95 ?
C204' C205' . . 1.40(3) ?
C204' H204' . . .95 ?
C205' C206' . . 1.40(3) ?
C205' H205' . . .95 ?
C206' H206' . . .950 ?
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
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
