#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319257.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_4319257
loop_
_publ_author_name
'Alexander Bilyk'
'Annegret K. Hall'
'Jack M. Harrowfield'
'M. Wais Hosseini'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   Nedlands
   Western Australia 6907
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Systematic Structural Coordination Chemistry of
 p-tert-Butyltetrathiacalix[4]arene: 1. Group 1 Elements and Congeners
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              672
_journal_page_last               686
_journal_paper_doi               10.1021/ic001008c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C181 H246 Cs3 N7 O27 S16'
_chemical_formula_weight         3863.75
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   28.391(2)
_cell_length_b                   31.018(3)
_cell_length_c                   22.302(3)
_cell_measurement_reflns_used    8171
_cell_measurement_temperature    153
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.2
_cell_volume                     19640(4)
_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      153
_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  .076
_diffrn_reflns_av_sigmaI/netI    .142
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            220984
_diffrn_reflns_theta_max         28.9
_diffrn_reflns_theta_min         .97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .788
_exptl_absorpt_correction_T_max  .918
_exptl_absorpt_correction_T_min  .815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       bar
_exptl_crystal_F_000             8072
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.618
_refine_ls_goodness_of_fit_all   2.112
_refine_ls_goodness_of_fit_ref   1.676
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         15565
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          .111
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          .094
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .102
_refine_ls_wR_factor_ref         .063
_reflns_d_resolution_high        .735
_reflns_d_resolution_low         20.855
_reflns_Friedel_coverage         0
_reflns_limit_h_max              38
_reflns_limit_h_min              0
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                15565
_reflns_number_total             25469
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic001008c_11.cif
_cod_data_source_block           cs4
_cod_original_sg_symbol_Hall     -p_2ab_2ac
_cod_database_code               4319257
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2-y,+z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,-z
1/2-x,+y,1/2+z
+x,1/2-y,1/2+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
Cs1 .183324(11) .207547(9) .323427(14) .03848(17) Uani ? ? 1.00000 ? ?
Cs2 .33508(2) .14975(2) .22867(3) .0489(4) Uani ? ? .50000 ? ?
O111 .12312(10) .20484(9) .21022(14) .0366(18) Uani ? ? 1.00000 ? ?
C111 .09135(14) .17288(12) .21044(18) .023(2) Uani ? ? 1.00000 ? ?
C112 .05472(13) .17143(12) .25250(17) .020(2) Uani ? ? 1.00000 ? ?
C113 .01990(13) .14051(12) .24839(18) .023(2) Uani ? ? 1.00000 ? ?
C114 .01967(14) .10848(12) .20485(18) .023(2) Uani ? ? 1.00000 ? ?
C1141 -.02165(15) .07719(13) .1992(2) .030(2) Uani ? ? 1.00000 ? ?
C1142 -.03377(17) .05781(15) .2601(2) .042(3) Uani ? ? 1.00000 ? ?
C1143 -.01079(17) .04027(15) .1558(2) .043(3) Uani ? ? 1.00000 ? ?
C1144 -.06418(15) .10240(15) .1756(2) .037(3) Uani ? ? 1.00000 ? ?
C115 .05798(14) .10796(12) .16634(18) .024(2) Uani ? ? 1.00000 ? ?
C116 .09347(13) .13907(12) .16829(17) .021(2) Uani ? ? 1.00000 ? ?
S11 .14178(4) .13503(3) .11791(5) .0246(5) Uani ? ? 1.00000 ? ?
O121 .08401(11) .27957(9) .22724(14) .0390(19) Uani ? ? 1.00000 ? ?
C121 .03883(14) .28172(12) .24247(18) .024(2) Uani ? ? 1.00000 ? ?
C122 .01055(15) .31601(12) .22223(18) .028(2) Uani ? ? 1.00000 ? ?
C123 -.03655(16) .31812(13) .2373(2) .032(3) Uani ? ? 1.00000 ? ?
C124 -.05840(15) .28734(13) .2736(2) .034(3) Uani ? ? 1.00000 ? ?
C1241 -.11040(17) .29128(15) .2916(3) .050(3) Uani ? ? 1.00000 ? ?
C1242 -.1136(4) .3070(6) .3529(8) .127(14) Uani ? ? .50000 ? ?
C1243 -.1322(3) .2449(3) .2918(6) .066(8) Uani ? ? .50000 ? ?
C1244 -.1396(4) .3013(5) .2347(7) .086(10) Uani ? ? .50000 ? ?
C1242' -.1159(4) .3341(3) .3311(5) .052(7) Uani ? ? .50000 ? ?
C1243' -.1290(5) .2556(4) .3294(8) .105(12) Uani ? ? .50000 ? ?
C1244' -.1380(4) .3149(5) .2491(8) .106(12) Uani ? ? .50000 ? ?
C125 -.02979(15) .25404(13) .2947(2) .030(2) Uani ? ? 1.00000 ? ?
C126 .01777(14) .25120(12) .27997(17) .022(2) Uani ? ? 1.00000 ? ?
S12 .05211(4) .20942(3) .31268(4) .0232(5) Uani ? ? 1.00000 ? ?
O131 .11060(14) .30951(13) .11495(15) .069(3) Uani ? ? 1.00000 ? ?
C131 .07369(16) .32001(13) .0810(2) .032(3) Uani ? ? 1.00000 ? ?
C132 .07247(14) .31020(12) .01995(18) .024(2) Uani ? ? 1.00000 ? ?
C133 .03431(15) .32284(14) -.0151(2) .032(2) Uani ? ? 1.00000 ? ?
C134 -.00405(15) .34481(14) .0096(2) .035(3) Uani ? ? 1.00000 ? ?
C1341 -.04485(18) .3595(2) -.0305(2) .063(4) Uani ? ? 1.00000 ? ?
C1342 -.0269(3) .3940(3) -.0733(3) .125(7) Uani ? ? 1.00000 ? ?
C1343 -.0854(2) .3786(2) .0052(3) .074(4) Uani ? ? 1.00000 ? ?
C1344 -.0636(3) .3213(3) -.0659(4) .160(8) Uani ? ? 1.00000 ? ?
C135 -.00230(15) .35389(13) .0703(2) .030(2) Uani ? ? 1.00000 ? ?
C136 .03567(15) .34224(12) .10597(18) .028(2) Uani ? ? 1.00000 ? ?
S13 .03683(5) .35962(3) .18228(5) .0340(6) Uani ? ? 1.00000 ? ?
O141 .14395(11) .23118(9) .09491(13) .0351(18) Uani ? ? 1.00000 ? ?
C141 .12431(13) .20798(13) .04980(18) .024(2) Uani ? ? 1.00000 ? ?
C142 .11944(13) .16333(12) .05456(17) .022(2) Uani ? ? 1.00000 ? ?
C143 .09768(14) .14008(12) .00858(19) .025(2) Uani ? ? 1.00000 ? ?
C144 .08050(14) .15998(13) -.04326(19) .027(2) Uani ? ? 1.00000 ? ?
C1441 .05585(16) .13460(14) -.0932(2) .035(3) Uani ? ? 1.00000 ? ?
C1442 .0859(2) .13721(16) -.1499(2) .048(3) Uani ? ? 1.00000 ? ?
C1443 .00732(17) .15394(15) -.1059(2) .044(3) Uani ? ? 1.00000 ? ?
C1444 .04871(18) .08678(15) -.0765(2) .047(3) Uani ? ? 1.00000 ? ?
C145 .08779(15) .20419(13) -.04772(18) .027(2) Uani ? ? 1.00000 ? ?
C146 .10924(14) .22839(12) -.00300(18) .024(2) Uani ? ? 1.00000 ? ?
S14 .12117(4) .28431(3) -.01520(5) .0280(6) Uani ? ? 1.00000 ? ?
O211 .18139(9) .11365(8) .26392(12) .0248(15) Uani ? ? 1.00000 ? ?
C211 .15497(13) .07769(11) .27144(17) .020(2) Uani ? ? 1.00000 ? ?
C212 .15963(13) .04174(12) .23369(17) .021(2) Uani ? ? 1.00000 ? ?
C213 .13259(14) .00479(12) .24363(18) .025(2) Uani ? ? 1.00000 ? ?
C214 .10029(14) .00215(12) .28990(18) .025(2) Uani ? ? 1.00000 ? ?
C2141 .07371(16) -.04022(13) .3019(2) .031(2) Uani ? ? 1.00000 ? ?
C2142 .04945(18) -.05571(14) .2445(2) .042(3) Uani ? ? 1.00000 ? ?
C2143 .10933(18) -.07391(14) .3230(2) .042(3) Uani ? ? 1.00000 ? ?
C2144 .03659(18) -.03479(14) .3507(2) .045(3) Uani ? ? 1.00000 ? ?
C215 .09479(14) .03888(12) .32560(18) .024(2) Uani ? ? 1.00000 ? ?
C216 .12166(13) .07592(11) .31735(17) .021(2) Uani ? ? 1.00000 ? ?
S21 .11340(3) .11999(3) .36826(5) .0212(5) Uani ? ? 1.00000 ? ?
O221 .27086(10) .06843(8) .26522(13) .0281(16) Uani ? ? 1.00000 ? ?
C221 .27774(14) .02796(12) .24524(17) .023(2) Uani ? ? 1.00000 ? ?
C222 .31620(14) .00256(13) .26366(17) .024(2) Uani ? ? 1.00000 ? ?
C223 .32028(14) -.04007(13) .24369(18) .026(2) Uani ? ? 1.00000 ? ?
C224 .28808(15) -.05867(13) .20457(19) .027(2) Uani ? ? 1.00000 ? ?
C2241 .29157(15) -.10593(13) .1844(2) .033(3) Uani ? ? 1.00000 ? ?
C2242 .2926(3) -.10816(19) .1161(3) .089(5) Uani ? ? 1.00000 ? ?
C2243 .3355(3) -.1271(2) .2059(5) .118(6) Uani ? ? 1.00000 ? ?
C2244 .2483(3) -.13004(18) .2042(4) .090(5) Uani ? ? 1.00000 ? ?
C225 .25141(14) -.03228(13) .18463(18) .026(2) Uani ? ? 1.00000 ? ?
C226 .24649(14) .01011(12) .20384(18) .023(2) Uani ? ? 1.00000 ? ?
S22 .20071(4) .04270(3) .17341(5) .0242(5) Uani ? ? 1.00000 ? ?
O231 .29537(10) .08795(9) .36885(12) .0305(17) Uani ? ? 1.00000 ? ?
C231 .31531(14) .05888(12) .40406(19) .025(2) Uani ? ? 1.00000 ? ?
C232 .30885(13) .05977(12) .46660(18) .024(2) Uani ? ? 1.00000 ? ?
C233 .33042(14) .02972(13) .50379(18) .027(2) Uani ? ? 1.00000 ? ?
C234 .35893(14) -.00360(13) .48139(18) .027(2) Uani ? ? 1.00000 ? ?
C2341 .38307(16) -.03516(14) .5244(2) .036(3) Uani ? ? 1.00000 ? ?
C2342 .4175(2) -.00991(19) .5645(3) .066(4) Uani ? ? 1.00000 ? ?
C2343 .3469(2) -.05714(18) .5644(3) .064(4) Uani ? ? 1.00000 ? ?
C2344 .4100(2) -.07031(18) .4916(2) .060(4) Uani ? ? 1.00000 ? ?
C235 .36491(14) -.00455(13) .41966(18) .026(2) Uani ? ? 1.00000 ? ?
C236 .34425(14) .02566(13) .38140(18) .026(2) Uani ? ? 1.00000 ? ?
S23 .36301(4) .02599(4) .30536(5) .0278(6) Uani ? ? 1.00000 ? ?
O241 .21722(9) .12750(8) .39369(13) .0278(16) Uani ? ? 1.00000 ? ?
C241 .19379(14) .10615(12) .43699(18) .023(2) Uani ? ? 1.00000 ? ?
C242 .14505(13) .10003(11) .43168(17) .021(2) Uani ? ? 1.00000 ? ?
C243 .12069(14) .07753(12) .47583(18) .023(2) Uani ? ? 1.00000 ? ?
C244 .14305(15) .05945(13) .52531(18) .028(2) Uani ? ? 1.00000 ? ?
C2441 .11633(17) .03322(15) .5725(2) .040(3) Uani ? ? 1.00000 ? ?
C2442 .1196(2) .0565(2) .6333(2) .064(4) Uani ? ? 1.00000 ? ?
C2443 .06426(19) .02763(19) .5560(3) .063(4) Uani ? ? 1.00000 ? ?
C2444 .1387(2) -.01105(17) .5798(3) .061(4) Uani ? ? 1.00000 ? ?
C245 .19131(15) .06671(13) .53007(19) .029(2) Uani ? ? 1.00000 ? ?
C246 .21661(14) .08961(12) .48775(18) .023(2) Uani ? ? 1.00000 ? ?
S24 .27685(4) .10241(3) .50132(5) .0302(6) Uani ? ? 1.00000 ? ?
O10 -.1181(3) .2155(4) .1234(6) .131(10) Uani ? ? .50000 ? ?
O10' -.1108(5) .2566(6) .0908(10) .26(2) Uani ? ? .50000 ? ?
C10 -.0737(3) .2313(4) .1256(5) .201(11) Uani ? ? 1.00000 ? ?
N10 -.04224(15) .21908(17) .0884(2) .065(3) Uani ? ? 1.00000 ? ?
C101 .0050(2) .21694(19) .1080(3) .067(4) Uani ? ? 1.00000 ? ?
C102 -.0530(5) .2028(5) .0314(5) .233(14) Uani ? ? 1.00000 ? ?
O20 .2518(3) -.11127(19) .3664(3) .164(6) Uani ? ? 1.00000 ? ?
C20 .2389(3) -.0733(2) .3575(3) .092(5) Uani ? ? 1.00000 ? ?
N20 .22648(15) -.04651(14) .39925(19) .051(3) Uani ? ? 1.00000 ? ?
C201 .2098(2) -.00408(17) .3817(3) .060(4) Uani ? ? 1.00000 ? ?
C202 .2321(3) -.0546(3) .4602(3) .120(7) Uani ? ? 1.00000 ? ?
O30 .25000 .25001 .4104(3) .149(7) Uani ? ? 1.00000 ? ?
C30 .2552(5) .2235(3) .4590(6) .078(9) Uani ? ? .50000 ? ?
N30 .25002 .25001 .5113(3) .091(6) Uani ? ? 1.00000 ? ?
C301 .2443(4) .2140(4) .5640(5) .063(8) Uani ? ? .50000 ? ?
C302 .2507(4) .2868(4) .5207(8) .094(10) Uani ? ? .50000 ? ?
O40 .2434(4) .2669(2) .2289(4) .078(7) Uani ? ? .50000 ? ?
C40 .2465(4) .2983(3) .1909(4) .054(7) Uani ? ? .50000 ? ?
N40 .2145(3) .3314(2) .1943(3) .038(5) Uani ? ? .50000 ? ?
C401 .2148(5) .3626(4) .1472(6) .079(9) Uani ? ? .50000 ? ?
C402 .1929(6) .3237(6) .2491(9) .125(6) Uiso ? ? .50000 ? ?
O50 -.2373(7) .2291(5) .1622(7) .21(2) Uani ? ? .50000 ? ?
C50 -.2389(8) .2306(7) .0840(9) .18(3) Uani ? ? .50000 ? ?
N50 -.2800(7) .2230(6) .0562(10) .24(3) Uani ? ? .50000 ? ?
C501 -.3085(5) .1937(6) .0635(9) .129(15) Uani ? ? .50000 ? ?
C502 -.2843(11) .2449(15) .019(2) .46(6) Uani ? ? .50000 ? ?
O01 .3052(2) .1866(2) .3569(4) .061(5) Uani ? ? .50000 ? ?
O02 .2364(3) .1790(3) .1959(4) .073(6) Uani ? ? .50000 ? ?
O03 -.1909(6) .1706(6) .0720(7) .220(17) Uani ? ? .50000 ? ?
O04 -.1967(9) .1852(9) .0002(16) .40(4) Uani ? ? .50000 ? ?
H113 -.00547 .14084 .27758 .03200 Uiso ? ? 1.00000 ? ?
H1142a -.05920 .03792 .25675 .06600 Uiso ? ? 1.00000 ? ?
H1142b -.04199 .07975 .28795 .06600 Uiso ? ? 1.00000 ? ?
H1142c -.00692 .04238 .27597 .06600 Uiso ? ? 1.00000 ? ?
H1143a -.03682 .02102 .15263 .06600 Uiso ? ? 1.00000 ? ?
H1143b .01619 .02431 .16877 .06600 Uiso ? ? 1.00000 ? ?
H1143c -.00412 .05142 .11634 .06600 Uiso ? ? 1.00000 ? ?
H1144a -.09073 .08346 .17102 .05900 Uiso ? ? 1.00000 ? ?
H1144b -.05719 .11435 .13683 .05900 Uiso ? ? 1.00000 ? ?
H1144c -.07234 .12496 .20201 .05900 Uiso ? ? 1.00000 ? ?
H115 .06034 .08509 .13713 .03000 Uiso ? ? 1.00000 ? ?
H121 .09270 .25000 .22032 .04800 Uiso ? ? 1.00000 ? ?
H123 -.05506 .34196 .22295 .04200 Uiso ? ? 1.00000 ? ?
H1242a -.14578 .31047 .36719 .15200 Uiso ? ? .50000 ? ?
H1242b -.09930 .33575 .35720 .15200 Uiso ? ? .50000 ? ?
H1242c -.09778 .28894 .38161 .15200 Uiso ? ? .50000 ? ?
H1242'a -.14830 .33638 .34352 .06000 Uiso ? ? .50000 ? ?
H1242'b -.10742 .35773 .30818 .06000 Uiso ? ? .50000 ? ?
H1242'c -.09679 .33123 .36559 .06000 Uiso ? ? .50000 ? ?
H1243a -.16435 .24488 .30298 .07200 Uiso ? ? .50000 ? ?
H1243b -.11504 .22619 .31798 .07200 Uiso ? ? .50000 ? ?
H1243c -.13004 .23249 .25166 .07200 Uiso ? ? .50000 ? ?
H1243'a -.16085 .25896 .33820 .11500 Uiso ? ? .50000 ? ?
H1243'b -.11073 .25228 .36430 .11500 Uiso ? ? .50000 ? ?
H1243'c -.12564 .22841 .30620 .11500 Uiso ? ? .50000 ? ?
H1244a -.17178 .30404 .23705 .08300 Uiso ? ? .50000 ? ?
H1244b -.13264 .28105 .20053 .08300 Uiso ? ? .50000 ? ?
H1244c -.12829 .32981 .21493 .08300 Uiso ? ? .50000 ? ?
H1244'a -.17115 .31607 .26275 .08300 Uiso ? ? .50000 ? ?
H1244'b -.13825 .30112 .21124 .08300 Uiso ? ? .50000 ? ?
H1244'c -.12753 .34352 .24552 .08300 Uiso ? ? .50000 ? ?
H125 -.04370 .23229 .32013 .03900 Uiso ? ? 1.00000 ? ?
H131 .13653 .28552 .11249 .08600 Uiso ? ? 1.00000 ? ?
H133 .03453 .31645 -.05725 .04200 Uiso ? ? 1.00000 ? ?
H1342a -.05027 .40584 -.10002 .18100 Uiso ? ? 1.00000 ? ?
H1342b -.00064 .38496 -.09836 .18100 Uiso ? ? 1.00000 ? ?
H1342c -.01417 .41983 -.05156 .18100 Uiso ? ? 1.00000 ? ?
H1343a -.10990 .38850 -.02019 .11300 Uiso ? ? 1.00000 ? ?
H1343b -.07418 .40340 .02819 .11300 Uiso ? ? 1.00000 ? ?
H1343c -.09722 .35817 .03272 .11300 Uiso ? ? 1.00000 ? ?
H1344a -.08777 .32936 -.09157 .23800 Uiso ? ? 1.00000 ? ?
H1344b -.07373 .29970 -.03849 .23800 Uiso ? ? 1.00000 ? ?
H1344c -.03788 .30904 -.08935 .23800 Uiso ? ? 1.00000 ? ?
H135 -.02842 .36898 .08873 .04100 Uiso ? ? 1.00000 ? ?
H141 .13354 .22656 .13671 .05200 Uiso ? ? 1.00000 ? ?
H143 .09425 .10924 .01302 .03600 Uiso ? ? 1.00000 ? ?
H1442a .07145 .12163 -.18220 .07200 Uiso ? ? 1.00000 ? ?
H1442b .11638 .12530 -.14296 .07200 Uiso ? ? 1.00000 ? ?
H1442c .08951 .16659 -.16220 .07200 Uiso ? ? 1.00000 ? ?
H1443a -.00848 .13842 -.13697 .07000 Uiso ? ? 1.00000 ? ?
H1443b .01030 .18338 -.11811 .07000 Uiso ? ? 1.00000 ? ?
H1443c -.01187 .15304 -.07058 .07000 Uiso ? ? 1.00000 ? ?
H1444a .03311 .07165 -.10839 .07200 Uiso ? ? 1.00000 ? ?
H1444b .02948 .08444 -.04129 .07200 Uiso ? ? 1.00000 ? ?
H1444c .07808 .07322 -.06895 .07200 Uiso ? ? 1.00000 ? ?
H145 .07746 .21870 -.08364 .03600 Uiso ? ? 1.00000 ? ?
H211 .20740 .10590 .24420 .03700 Uiso ? ? 1.00000 ? ?
H213 .13684 -.01956 .21734 .03200 Uiso ? ? 1.00000 ? ?
H2142a .03263 -.08195 .25177 .06300 Uiso ? ? 1.00000 ? ?
H2142b .07200 -.06056 .21383 .06300 Uiso ? ? 1.00000 ? ?
H2142c .02735 -.03449 .23087 .06300 Uiso ? ? 1.00000 ? ?
H2143a .09401 -.10070 .33052 .06200 Uiso ? ? 1.00000 ? ?
H2143b .12483 -.06455 .35830 .06200 Uiso ? ? 1.00000 ? ?
H2143c .13249 -.07834 .29215 .06200 Uiso ? ? 1.00000 ? ?
H2144a .02055 -.06129 .35803 .06700 Uiso ? ? 1.00000 ? ?
H2144b .01415 -.01340 .33972 .06700 Uiso ? ? 1.00000 ? ?
H2144c .05124 -.02587 .38777 .06700 Uiso ? ? 1.00000 ? ?
H215 .07144 .03859 .35666 .03100 Uiso ? ? 1.00000 ? ?
H223 .34616 -.05729 .25758 .03400 Uiso ? ? 1.00000 ? ?
H2242a .29496 -.13712 .10240 .12700 Uiso ? ? 1.00000 ? ?
H2242b .31962 -.09251 .10096 .12700 Uiso ? ? 1.00000 ? ?
H2242c .26509 -.09530 .09915 .12700 Uiso ? ? 1.00000 ? ?
H2243a .33644 -.15685 .19465 .16700 Uiso ? ? 1.00000 ? ?
H2243b .33574 -.12695 .25039 .16700 Uiso ? ? 1.00000 ? ?
H2243c .36259 -.11296 .19302 .16700 Uiso ? ? 1.00000 ? ?
H2244a .24971 -.15947 .19275 .12200 Uiso ? ? 1.00000 ? ?
H2244b .22048 -.11736 .18769 .12200 Uiso ? ? 1.00000 ? ?
H2244c .24543 -.12885 .24748 .12200 Uiso ? ? 1.00000 ? ?
H225 .22909 -.04415 .15680 .03500 Uiso ? ? 1.00000 ? ?
H231 .29290 .07810 .33480 .04500 Uiso ? ? 1.00000 ? ?
H233 .32543 .03154 .54663 .03800 Uiso ? ? 1.00000 ? ?
H2342a .43318 -.02870 .59232 .10200 Uiso ? ? 1.00000 ? ?
H2342b .40147 .01187 .58733 .10200 Uiso ? ? 1.00000 ? ?
H2342c .44123 .00413 .54086 .10200 Uiso ? ? 1.00000 ? ?
H2343a .36180 -.07673 .59166 .09600 Uiso ? ? 1.00000 ? ?
H2343b .32466 -.07306 .54089 .09600 Uiso ? ? 1.00000 ? ?
H2343c .32970 -.03636 .58770 .09600 Uiso ? ? 1.00000 ? ?
H2344a .42520 -.08931 .51960 .09300 Uiso ? ? 1.00000 ? ?
H2344b .43453 -.05761 .46713 .09300 Uiso ? ? 1.00000 ? ?
H2344c .39001 -.08660 .46652 .09300 Uiso ? ? 1.00000 ? ?
H235 .38415 -.02681 .40234 .03500 Uiso ? ? 1.00000 ? ?
H241 .25000 .11700 .38060 .04400 Uiso ? ? 1.00000 ? ?
H243 .08677 .07441 .47205 .03200 Uiso ? ? 1.00000 ? ?
H2442a .10367 .04151 .66391 .09400 Uiso ? ? 1.00000 ? ?
H2442b .10640 .08523 .63028 .09400 Uiso ? ? 1.00000 ? ?
H2442c .15219 .06007 .64499 .09400 Uiso ? ? 1.00000 ? ?
H2443a .04808 .01115 .58637 .09200 Uiso ? ? 1.00000 ? ?
H2443b .06089 .01292 .51880 .09200 Uiso ? ? 1.00000 ? ?
H2443c .04892 .05506 .55306 .09200 Uiso ? ? 1.00000 ? ?
H2444a .12217 -.02764 .60913 .08600 Uiso ? ? 1.00000 ? ?
H2444b .17079 -.00850 .59185 .08600 Uiso ? ? 1.00000 ? ?
H2444c .13771 -.02649 .54247 .08600 Uiso ? ? 1.00000 ? ?
H245 .20784 .05511 .56440 .03800 Uiso ? ? 1.00000 ? ?
H10 -.06427 .24972 .15801 .23400 Uiso ? ? .50000 ? ?
H10' -.07353 .22452 .16853 .23400 Uiso ? ? .50000 ? ?
H101a .02502 .20807 .07520 .09800 Uiso ? ? 1.00000 ? ?
H101b .00812 .19597 .13918 .09800 Uiso ? ? 1.00000 ? ?
H101c .01533 .24399 .12200 .09800 Uiso ? ? 1.00000 ? ?
H102a -.04675 .17303 .02910 .29600 Uiso ? ? 1.00000 ? ?
H102b -.02914 .21638 .00267 .29600 Uiso ? ? 1.00000 ? ?
H102c -.08227 .21071 .01745 .29600 Uiso ? ? 1.00000 ? ?
H20 .23504 -.06424 .31515 .11600 Uiso ? ? 1.00000 ? ?
H201a .21059 -.00059 .33946 .08800 Uiso ? ? 1.00000 ? ?
H201b .22915 .01815 .39945 .08800 Uiso ? ? 1.00000 ? ?
H201c .17818 .00051 .39508 .08800 Uiso ? ? 1.00000 ? ?
H202a .25718 -.03640 .47614 .16900 Uiso ? ? 1.00000 ? ?
H202b .24048 -.08361 .46750 .16900 Uiso ? ? 1.00000 ? ?
H202c .20406 -.04782 .48218 .16900 Uiso ? ? 1.00000 ? ?
H30 .25863 .19266 .46691 .08600 Uiso ? ? .50000 ? ?
H301a .24569 .18632 .53753 .06600 Uiso ? ? .50000 ? ?
H301b .21479 .21602 .57736 .06600 Uiso ? ? .50000 ? ?
H301c .27011 .21374 .58711 .06600 Uiso ? ? .50000 ? ?
H302a .22397 .28957 .53909 .06600 Uiso ? ? .50000 ? ?
H302b .24765 .29393 .47663 .06600 Uiso ? ? .50000 ? ?
H302c .27849 .29048 .53382 .06600 Uiso ? ? .50000 ? ?
H40 .26890 .29633 .15937 .07000 Uiso ? ? .50000 ? ?
H401a .18191 .36843 .14001 .10900 Uiso ? ? .50000 ? ?
H401b .22790 .34880 .11420 .10900 Uiso ? ? .50000 ? ?
H401c .23266 .38728 .15902 .10900 Uiso ? ? .50000 ? ?
H402a .21434 .30681 .27534 .12400 Uiso ? ? .50000 ? ?
H402b .19056 .35608 .26480 .12400 Uiso ? ? .50000 ? ?
H402c .16463 .30892 .24661 .12400 Uiso ? ? .50000 ? ?
H50 -.20719 .23411 .07487 .25000 Uiso ? ? .50000 ? ?
H501a -.34088 .20135 .05242 .16200 Uiso ? ? .50000 ? ?
H501b -.30898 .18698 .11203 .18000 Uiso ? ? .50000 ? ?
H501c -.29661 .16595 .05092 .18000 Uiso ? ? .50000 ? ?
H502a -.27046 .27231 .00802 .50000 Uiso ? ? .50000 ? ?
H502b -.27429 .23144 -.02255 .50000 Uiso ? ? .50000 ? ?
H502c -.31974 .25101 .00310 .50000 Uiso ? ? .50000 ? ?
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 ? 0 724 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 984 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cs ? 0 12 -.644 2.119 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 28 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 108 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 64 .11 .124 '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
O111 Cs1 O211 . . . 67.80(7) ?
O111 Cs1 S21 . . . 84.12(6) ?
O111 Cs1 O241 . . . 124.91(7) ?
O111 Cs1 O30 . . . 153.76(9) ?
O111 Cs1 O40 . . . 76.99(17) ?
O111 Cs1 O01 . . . 134.88(14) ?
O111 Cs1 O02 . . . 62.64(15) ?
O111 Cs1 Cs1 . . 2 118.41(5) ?
O111 Cs1 Cs2 . . 2 67.09(5) ?
O111 Cs1 O40 . . 2 79.53(18) ?
O111 Cs1 O01 . . 2 105.28(14) ?
O211 Cs1 S21 . . . 53.44(5) ?
O211 Cs1 O241 . . . 58.97(7) ?
O211 Cs1 O30 . . . 132.48(5) ?
O211 Cs1 O40 . . . 104.66(14) ?
O211 Cs1 O01 . . . 86.47(12) ?
O211 Cs1 O02 . . . 54.08(14) ?
O211 Cs1 Cs1 . . 2 122.25(5) ?
O211 Cs1 Cs2 . . 2 129.57(5) ?
O211 Cs1 O40 . . 2 87.83(15) ?
O211 Cs1 O01 . . 2 167.47(15) ?
S21 Cs1 O241 . . . 53.83(5) ?
S21 Cs1 O30 . . . 120.66(9) ?
S21 Cs1 O40 . . . 155.82(14) ?
S21 Cs1 O01 . . . 110.20(11) ?
S21 Cs1 O02 . . . 107.04(14) ?
S21 Cs1 Cs1 . . 2 154.996(17) ?
S21 Cs1 Cs2 . . 2 139.16(2) ?
S21 Cs1 O40 . . 2 141.27(14) ?
S21 Cs1 O01 . . 2 137.98(13) ?
O241 Cs1 O30 . . . 80.15(7) ?
O241 Cs1 O40 . . . 127.97(17) ?
O241 Cs1 O01 . . . 56.67(12) ?
O241 Cs1 O02 . . . 94.51(15) ?
O241 Cs1 Cs1 . . 2 101.72(5) ?
O241 Cs1 Cs2 . . 2 166.26(5) ?
O241 Cs1 O40 . . 2 110.21(17) ?
O241 Cs1 O01 . . 2 129.63(15) ?
O30 Cs1 O40 . . . 80.89(18) ?
O30 Cs1 O01 . . . 48.80(13) ?
O30 Cs1 O02 . . . 112.39(16) ?
O30 Cs1 Cs1 . . 2 40.08(9) ?
O30 Cs1 Cs2 . . 2 87.15(6) ?
O30 Cs1 O40 . . 2 84.46(19) ?
O30 Cs1 O01 . . 2 51.17(13) ?
O40 Cs1 O01 . . . 74.6(2) ?
O40 Cs1 O02 . . . 50.6(2) ?
O40 Cs1 Cs1 . . 2 41.58(16) ?
O40 Cs1 Cs2 . . 2 43.59(16) ?
O40 Cs1 O40 . . 2 19.8(2) ?
O40 Cs1 O01 . . 2 63.0(2) ?
O01 Cs1 O02 . . . 72.2(2) ?
O01 Cs1 Cs1 . . 2 46.65(11) ?
O01 Cs1 Cs2 . . 2 110.64(11) ?
O01 Cs1 O40 . . 2 62.4(2) ?
O01 Cs1 O01 . . 2 92.07(16) ?
O02 Cs1 Cs1 . . 2 77.33(14) ?
O02 Cs1 Cs2 . . 2 85.44(14) ?
O02 Cs1 O40 . . 2 34.6(2) ?
O02 Cs1 O01 . . 2 113.7(2) ?
Cs1 Cs1 Cs2 2 . 2 64.819(10) ?
Cs1 Cs1 O40 2 . 2 45.18(16) ?
Cs1 Cs1 O01 2 . 2 50.68(11) ?
Cs2 Cs1 O40 2 . 2 62.93(15) ?
Cs2 Cs1 O01 2 . 2 39.99(14) ?
O40 Cs1 O01 2 . 2 80.5(2) ?
O221 Cs2 O01 . . . 84.45(13) ?
O221 Cs2 O02 . . . 76.85(16) ?
O221 Cs2 Cs1 . . 2 122.34(5) ?
O221 Cs2 O121 . . 2 162.50(8) ?
O221 Cs2 O131 . . 2 141.01(9) ?
O221 Cs2 O40 . . 2 102.92(16) ?
O221 Cs2 C40 . . 2 93.2(2) ?
O221 Cs2 N40 . . 2 85.2(3) ?
O221 Cs2 C401 . . 2 74.0(3) ?
O221 Cs2 C402 . . 2 93.7(9) ?
O221 Cs2 H401a . . 2 84.17(5) ?
O221 Cs2 H401c . . 2 54.14(5) ?
O221 Cs2 H402a . . 2 89.94(5) ?
O221 Cs2 H402b . . 2 46.45(6) ?
O221 Cs2 H402c . . 2 132.56(6) ?
O01 Cs2 O02 . . . 82.1(2) ?
O01 Cs2 Cs1 . . 2 42.86(12) ?
O01 Cs2 O121 . . 2 87.37(13) ?
O01 Cs2 O131 . . 2 133.66(14) ?
O01 Cs2 O40 . . 2 63.48(19) ?
O01 Cs2 C40 . . 2 81.4(2) ?
O01 Cs2 N40 . . 2 93.5(3) ?
O01 Cs2 C401 . . 2 126.5(4) ?
O01 Cs2 C402 . . 2 42.1(9) ?
O01 Cs2 H401a . . 2 150.79(13) ?
O01 Cs2 H401c . . 2 118.25(12) ?
O01 Cs2 H402a . . 2 35.89(13) ?
O01 Cs2 H402b . . 2 39.45(12) ?
O01 Cs2 H402c . . 2 52.63(13) ?
O02 Cs2 Cs1 . . 2 74.75(15) ?
O02 Cs2 O121 . . 2 117.31(16) ?
O02 Cs2 O131 . . 2 97.74(17) ?
O02 Cs2 O40 . . 2 34.0(2) ?
O02 Cs2 C40 . . 2 16.5(3) ?
O02 Cs2 N40 . . 2 13.5(3) ?
O02 Cs2 C401 . . 2 45.7(4) ?
O02 Cs2 C402 . . 2 45.0(9) ?
O02 Cs2 H401a . . 2 69.11(15) ?
O02 Cs2 H401c . . 2 48.50(15) ?
O02 Cs2 H402a . . 2 49.00(15) ?
O02 Cs2 H402b . . 2 67.37(15) ?
O02 Cs2 H402c . . 2 77.99(15) ?
Cs1 Cs2 O121 2 . 2 57.41(5) ?
Cs1 Cs2 O131 2 . 2 92.06(7) ?
Cs1 Cs2 O40 2 . 2 41.44(15) ?
Cs1 Cs2 C40 2 . 2 63.1(2) ?
Cs1 Cs2 N40 2 . 2 78.3(3) ?
Cs1 Cs2 C401 2 . 2 114.6(3) ?
Cs1 Cs2 C402 2 . 2 34.2(9) ?
Cs1 Cs2 H401a 2 . 2 128.06(2) ?
Cs1 Cs2 H401c 2 . 2 123.20(2) ?
Cs1 Cs2 H402a 2 . 2 35.162(12) ?
Cs1 Cs2 H402b 2 . 2 76.34(3) ?
Cs1 Cs2 H402c 2 . 2 10.40(2) ?
O121 Cs2 O131 2 . 2 51.38(9) ?
O121 Cs2 O40 2 . 2 87.09(16) ?
O121 Cs2 C40 2 . 2 100.8(2) ?
O121 Cs2 N40 2 . 2 110.8(3) ?
O121 Cs2 C401 2 . 2 123.0(3) ?
O121 Cs2 C402 2 . 2 90.5(9) ?
O121 Cs2 H401a 2 . 2 109.89(6) ?
O121 Cs2 H401c 2 . 2 142.71(6) ?
O121 Cs2 H402a 2 . 2 92.47(6) ?
O121 Cs2 H402b 2 . 2 126.80(7) ?
O121 Cs2 H402c 2 . 2 48.66(6) ?
O131 Cs2 O40 2 . 2 90.95(16) ?
O131 Cs2 C40 2 . 2 86.4(2) ?
O131 Cs2 N40 2 . 2 84.6(3) ?
O131 Cs2 C401 2 . 2 75.1(3) ?
O131 Cs2 C402 2 . 2 109.7(9) ?
O131 Cs2 H401a 2 . 2 58.52(7) ?
O131 Cs2 H401c 2 . 2 93.12(7) ?
O131 Cs2 H402a 2 . 2 115.83(8) ?
O131 Cs2 H402b 2 . 2 162.92(8) ?
O131 Cs2 H402c 2 . 2 81.80(8) ?
O40 Cs2 C40 2 . 2 21.9(2) ?
O40 Cs2 N40 2 . 2 37.1(3) ?
O40 Cs2 C401 2 . 2 74.3(3) ?
O40 Cs2 C402 2 . 2 21.8(9) ?
O40 Cs2 H401a 2 . 2 93.14(14) ?
O40 Cs2 H401c 2 . 2 81.93(15) ?
O40 Cs2 H402a 2 . 2 28.53(14) ?
O40 Cs2 H402b 2 . 2 72.04(15) ?
O40 Cs2 H402c 2 . 2 43.98(15) ?
C40 Cs2 N40 2 . 2 15.2(3) ?
C40 Cs2 C401 2 . 2 52.4(4) ?
C40 Cs2 C402 2 . 2 39.8(9) ?
C40 Cs2 H401a 2 . 2 72.5(2) ?
C40 Cs2 H401c 2 . 2 60.8(2) ?
C40 Cs2 H402a 2 . 2 45.6(2) ?
C40 Cs2 H402b 2 . 2 77.3(2) ?
C40 Cs2 H402c 2 . 2 64.4(2) ?
N40 Cs2 C401 2 . 2 37.5(4) ?
N40 Cs2 C402 2 . 2 53.4(9) ?
N40 Cs2 H401a 2 . 2 58.8(2) ?
N40 Cs2 H401c 2 . 2 46.1(3) ?
N40 Cs2 H402a 2 . 2 58.5(2) ?
N40 Cs2 H402b 2 . 2 80.8(2) ?
N40 Cs2 H402c 2 . 2 79.1(3) ?
C401 Cs2 C402 2 . 2 90.4(9) ?
C401 Cs2 H401a 2 . 2 24.4(3) ?
C401 Cs2 H401c 2 . 2 19.9(3) ?
C401 Cs2 H402a 2 . 2 94.7(3) ?
C401 Cs2 H402b 2 . 2 98.2(3) ?
C401 Cs2 H402c 2 . 2 113.1(3) ?
C402 Cs2 H401a 2 . 2 112.1(9) ?
C402 Cs2 H401c 2 . 2 92.1(9) ?
C402 Cs2 H402a 2 . 2 6.8(9) ?
C402 Cs2 H402b 2 . 2 54.1(9) ?
C402 Cs2 H402c 2 . 2 41.9(9) ?
H401a Cs2 H401c 2 . 2 36.184(11) ?
H401a Cs2 H402a 2 . 2 117.36(3) ?
H401a Cs2 H402b 2 . 2 119.37(5) ?
H401a Cs2 H402c 2 . 2 122.36(4) ?
H401c Cs2 H402a 2 . 2 94.45(2) ?
H401c Cs2 H402b 2 . 2 83.19(4) ?
H401c Cs2 H402c 2 . 2 125.20(4) ?
H402a Cs2 H402b 2 . 2 48.28(3) ?
H402a Cs2 H402c 2 . 2 43.98(2) ?
H402b Cs2 H402c 2 . 2 86.72(5) ?
Cs1 O111 C111 . . . 113.2(2) ?
O111 C111 C112 . . . 121.7(3) ?
O111 C111 C116 . . . 121.3(4) ?
C112 C111 C116 . . . 117.0(3) ?
C111 C112 C113 . . . 120.6(3) ?
C111 C112 S12 . . . 120.8(3) ?
C113 C112 S12 . . . 118.6(3) ?
C112 C113 C114 . . . 123.1(4) ?
C112 C113 H113 . . . 118.7(4) ?
C114 C113 H113 . . . 118.2(4) ?
C113 C114 C1141 . . . 121.0(4) ?
C113 C114 C115 . . . 116.0(3) ?
C1141 C114 C115 . . . 123.0(4) ?
C114 C1141 C1142 . . . 110.5(4) ?
C114 C1141 C1143 . . . 111.9(4) ?
C114 C1141 C1144 . . . 108.0(3) ?
C1142 C1141 C1143 . . . 108.3(4) ?
C1142 C1141 C1144 . . . 109.3(4) ?
C1143 C1141 C1144 . . . 108.8(4) ?
C1141 C1142 H1142a . . . 110.8(4) ?
C1141 C1142 H1142b . . . 110.8(4) ?
C1141 C1142 H1142c . . . 110.0(4) ?
H1142a C1142 H1142b . . . 109.2(5) ?
H1142a C1142 H1142c . . . 107.8(5) ?
H1142b C1142 H1142c . . . 108.1(5) ?
C1141 C1143 H1143a . . . 111.1(4) ?
C1141 C1143 H1143b . . . 110.9(4) ?
C1141 C1143 H1143c . . . 110.4(4) ?
H1143a C1143 H1143b . . . 108.6(4) ?
H1143a C1143 H1143c . . . 108.0(5) ?
H1143b C1143 H1143c . . . 107.7(5) ?
C1141 C1144 H1144a . . . 110.0(4) ?
C1141 C1144 H1144b . . . 110.1(4) ?
C1141 C1144 H1144c . . . 110.9(4) ?
H1144a C1144 H1144b . . . 107.7(4) ?
H1144a C1144 H1144c . . . 109.1(4) ?
H1144b C1144 H1144c . . . 109.1(5) ?
C114 C115 C116 . . . 122.6(4) ?
C114 C115 H115 . . . 118.8(4) ?
C116 C115 H115 . . . 118.6(4) ?
C111 C116 C115 . . . 120.3(4) ?
C111 C116 S11 . . . 120.5(3) ?
C115 C116 S11 . . . 119.2(3) ?
C116 S11 C142 . . . 101.06(18) ?
C121 O121 H121 . . . 109.6(3) ?
C121 O121 Cs2 . . 2 131.4(2) ?
H121 O121 Cs2 . . 2 118.3(2) ?
O121 C121 C122 . . . 120.4(4) ?
O121 C121 C126 . . . 122.1(3) ?
C122 C121 C126 . . . 117.4(4) ?
C121 C122 C123 . . . 120.7(4) ?
C121 C122 S13 . . . 119.7(3) ?
C123 C122 S13 . . . 119.4(3) ?
C122 C123 C124 . . . 122.6(4) ?
C122 C123 H123 . . . 118.9(4) ?
C124 C123 H123 . . . 118.4(4) ?
C123 C124 C1241 . . . 121.6(4) ?
C123 C124 C125 . . . 116.3(4) ?
C1241 C124 C125 . . . 122.0(4) ?
C124 C1241 C1242 . . . 109.5(6) ?
C124 C1241 C1243 . . . 107.9(5) ?
C124 C1241 C1244 . . . 108.4(6) ?
C124 C1241 C1242' . . . 107.7(5) ?
C124 C1241 C1243' . . . 115.5(6) ?
C124 C1241 C1244' . . . 113.2(7) ?
C1242 C1241 C1243 . . . 106.3(10) ?
C1242 C1241 C1244 . . . 132.1(9) ?
C1242 C1241 C1242' . . . 36.8(9) ?
C1242 C1241 C1243' . . . 72.2(10) ?
C1242 C1241 C1244' . . . 114.7(10) ?
C1243 C1241 C1244 . . . 88.5(7) ?
C1243 C1241 C1242' . . . 136.3(7) ?
C1243 C1241 C1243' . . . 34.5(8) ?
C1243 C1241 C1244' . . . 104.7(8) ?
C1244 C1241 C1242' . . . 103.5(7) ?
C1244 C1241 C1243' . . . 115.1(8) ?
C1244 C1241 C1244' . . . 20.1(8) ?
C1242' C1241 C1243' . . . 105.7(8) ?
C1242' C1241 C1244' . . . 83.5(8) ?
C1243' C1241 C1244' . . . 124.2(8) ?
C1241 C1242 C1242' . . . 79.8(13) ?
C1241 C1242 C1243' . . . 54.8(9) ?
C1241 C1242 H1242a . . . 113.8(13) ?
C1241 C1242 H1242b . . . 111.6(14) ?
C1241 C1242 H1242c . . . 113.6(16) ?
C1241 C1242 H1242'a . . . 97.2(11) ?
C1241 C1242 H1242'c . . . 121.4(15) ?
C1242' C1242 C1243' . . . 128.7(17) ?
C1242' C1242 H1242a . . . 90.4(15) ?
C1242' C1242 H1242b . . . 45.1(11) ?
C1242' C1242 H1242c . . . 150(2) ?
C1242' C1242 H1242'a . . . 45.2(9) ?
C1242' C1242 H1242'c . . . 59.4(13) ?
C1243' C1242 H1242a . . . 88.0(12) ?
C1243' C1242 H1242b . . . 164.9(16) ?
C1243' C1242 H1242c . . . 77.5(13) ?
C1243' C1242 H1242'a . . . 112.9(10) ?
C1243' C1242 H1242'c . . . 163.6(14) ?
H1242a C1242 H1242b . . . 104.8(17) ?
H1242a C1242 H1242c . . . 106.6(17) ?
H1242a C1242 H1242'a . . . 45.2(7) ?
H1242a C1242 H1242'c . . . 107.0(18) ?
H1242b C1242 H1242c . . . 105.7(15) ?
H1242b C1242 H1242'a . . . 72.9(12) ?
H1242b C1242 H1242'c . . . 14.3(3) ?
H1242c C1242 H1242'a . . . 146.4(17) ?
H1242c C1242 H1242'c . . . 91.6(13) ?
H1242'a C1242 H1242'c . . . 83.0(14) ?
C1241 C1243 C1243' . . . 68.1(11) ?
C1241 C1243 H1243a . . . 112.6(9) ?
C1241 C1243 H1243b . . . 110.9(9) ?
C1241 C1243 H1243c . . . 109.7(10) ?
C1241 C1243 H1243'a . . . 86.9(6) ?
C1241 C1243 H1243'c . . . 128.9(13) ?
C1243' C1243 H1243a . . . 81.6(13) ?
C1243' C1243 H1243b . . . 66.7(12) ?
C1243' C1243 H1243c . . . 170.4(14) ?
C1243' C1243 H1243'a . . . 41.7(10) ?
C1243' C1243 H1243'c . . . 78.2(16) ?
H1243a C1243 H1243b . . . 109.1(12) ?
H1243a C1243 H1243c . . . 107.6(11) ?
H1243a C1243 H1243'a . . . 40.3(5) ?
H1243a C1243 H1243'c . . . 98.5(13) ?
H1243b C1243 H1243c . . . 106.7(10) ?
H1243b C1243 H1243'a . . . 91.9(10) ?
H1243b C1243 H1243'c . . . 17.9(4) ?
H1243c C1243 H1243'a . . . 147.7(9) ?
H1243c C1243 H1243'c . . . 97.3(13) ?
H1243'a C1243 H1243'c . . . 92.7(13) ?
C1241 C1244 C1244' . . . 68(2) ?
C1241 C1244 H1244a . . . 120.2(13) ?
C1241 C1244 H1244b . . . 113.0(10) ?
C1241 C1244 H1244c . . . 110.6(10) ?
C1241 C1244 H1244'a . . . 92.8(9) ?
C1241 C1244 H1244'b . . . 140.9(16) ?
C1241 C1244 H1244'c . . . 85.0(7) ?
C1244' C1244 H1244a . . . 89(2) ?
C1244' C1244 H1244b . . . 159(3) ?
C1244' C1244 H1244c . . . 64(2) ?
C1244' C1244 H1244'a . . . 55.8(17) ?
C1244' C1244 H1244'b . . . 127(3) ?
C1244' C1244 H1244'c . . . 28(2) ?
H1244a C1244 H1244b . . . 107.3(13) ?
H1244a C1244 H1244c . . . 104.7(12) ?
H1244a C1244 H1244'a . . . 35.2(5) ?
H1244a C1244 H1244'b . . . 97.6(16) ?
H1244a C1244 H1244'c . . . 98.6(11) ?
H1244b C1244 H1244c . . . 98.6(12) ?
H1244b C1244 H1244'a . . . 142.2(12) ?
H1244b C1244 H1244'b . . . 39.2(11) ?
H1244b C1244 H1244'c . . . 132.7(12) ?
H1244c C1244 H1244'a . . . 97.4(11) ?
H1244c C1244 H1244'b . . . 64.1(14) ?
H1244c C1244 H1244'c . . . 35.6(5) ?
H1244'a C1244 H1244'b . . . 126.0(17) ?
H1244'a C1244 H1244'c . . . 74.2(8) ?
H1244'b C1244 H1244'c . . . 99.6(17) ?
C1241 C1242' C1242 . . . 63.5(12) ?
C1241 C1242' H1242a . . . 86.6(6) ?
C1241 C1242' H1242b . . . 115.0(10) ?
C1241 C1242' H1242'a . . . 108.2(8) ?
C1241 C1242' H1242'b . . . 109.2(9) ?
C1241 C1242' H1242'c . . . 108.3(9) ?
C1242 C1242' H1242a . . . 44.8(9) ?
C1242 C1242' H1242b . . . 68.3(13) ?
C1242 C1242' H1242'a . . . 89.0(12) ?
C1242 C1242' H1242'b . . . 160.6(15) ?
C1242 C1242' H1242'c . . . 58.3(12) ?
H1242a C1242' H1242b . . . 88.3(9) ?
H1242a C1242' H1242'a . . . 44.3(4) ?
H1242a C1242' H1242'b . . . 154.4(11) ?
H1242a C1242' H1242'c . . . 80.1(7) ?
H1242b C1242' H1242'a . . . 111.8(12) ?
H1242b C1242' H1242'b . . . 102.1(11) ?
H1242b C1242' H1242'c . . . 10.1(2) ?
H1242'a C1242' H1242'b . . . 110.3(11) ?
H1242'a C1242' H1242'c . . . 108.7(10) ?
H1242'b C1242' H1242'c . . . 112.0(11) ?
C1241 C1243' C1242 . . . 53.0(8) ?
C1241 C1243' C1243 . . . 77.4(13) ?
C1241 C1243' H1243a . . . 102.8(12) ?
C1241 C1243' H1243b . . . 112.6(13) ?
C1241 C1243' H1243'a . . . 112.3(12) ?
C1241 C1243' H1243'b . . . 110.8(11) ?
C1241 C1243' H1243'c . . . 107.6(14) ?
C1242 C1243' C1243 . . . 129.8(16) ?
C1242 C1243' H1243a . . . 127.4(11) ?
C1242 C1243' H1243b . . . 142.7(12) ?
C1242 C1243' H1243'a . . . 94.5(11) ?
C1242 C1243' H1243'b . . . 73.3(11) ?
C1242 C1243' H1243'c . . . 156.0(14) ?
C1243 C1243' H1243a . . . 50.6(10) ?
C1243 C1243' H1243b . . . 59.0(11) ?
C1243 C1243' H1243'a . . . 97.8(15) ?
C1243 C1243' H1243'b . . . 141.4(17) ?
C1243 C1243' H1243'c . . . 38.6(9) ?
H1243a C1243' H1243b . . . 87.4(11) ?
H1243a C1243' H1243'a . . . 47.7(6) ?
H1243a C1243' H1243'b . . . 146.0(15) ?
H1243a C1243' H1243'c . . . 65.9(9) ?
H1243b C1243' H1243'a . . . 121.7(14) ?
H1243b C1243' H1243'b . . . 84.0(11) ?
H1243b C1243' H1243'c . . . 23.1(3) ?
H1243'a C1243' H1243'b . . . 112.0(18) ?
H1243'a C1243' H1243'c . . . 107.2(13) ?
H1243'b C1243' H1243'c . . . 106.6(13) ?
C1241 C1244' C1244 . . . 92(2) ?
C1241 C1244' H1244a . . . 120.3(12) ?
C1241 C1244' H1244c . . . 129.2(11) ?
C1241 C1244' H1244'a . . . 109.6(14) ?
C1241 C1244' H1244'b . . . 111.4(12) ?
C1241 C1244' H1244'c . . . 111.4(12) ?
C1244 C1244' H1244a . . . 60.9(17) ?
C1244 C1244' H1244c . . . 86(3) ?
C1244 C1244' H1244'a . . . 98(2) ?
C1244 C1244' H1244'b . . . 26.2(19) ?
C1244 C1244' H1244'c . . . 136(3) ?
H1244a C1244' H1244c . . . 102.7(15) ?
H1244a C1244' H1244'a . . . 39.0(5) ?
H1244a C1244' H1244'b . . . 67.7(10) ?
H1244a C1244' H1244'c . . . 124.7(14) ?
H1244c C1244' H1244'a . . . 121.0(15) ?
H1244c C1244' H1244'b . . . 59.9(11) ?
H1244c C1244' H1244'c . . . 50.9(8) ?
H1244'a C1244' H1244'b . . . 106.6(13) ?
H1244'a C1244' H1244'c . . . 107.0(13) ?
H1244'b C1244' H1244'c . . . 110.7(17) ?
C124 C125 C126 . . . 122.1(4) ?
C124 C125 H125 . . . 118.5(4) ?
C126 C125 H125 . . . 119.4(4) ?
C121 C126 C125 . . . 120.9(4) ?
C121 C126 S12 . . . 120.3(3) ?
C125 C126 S12 . . . 118.7(3) ?
C112 S12 C126 . . . 101.25(18) ?
C131 O131 H131 . . . 134.1(4) ?
C131 O131 Cs2 . . 2 136.6(3) ?
H131 O131 Cs2 . . 2 89.1(2) ?
O131 C131 C132 . . . 121.4(4) ?
O131 C131 C136 . . . 120.1(4) ?
C132 C131 C136 . . . 118.5(4) ?
C131 C132 C133 . . . 120.4(4) ?
C131 C132 S14 . . . 120.6(3) ?
C133 C132 S14 . . . 119.0(3) ?
C132 C133 C134 . . . 121.5(4) ?
C132 C133 H133 . . . 119.1(4) ?
C134 C133 H133 . . . 119.4(4) ?
C133 C134 C1341 . . . 120.3(4) ?
C133 C134 C135 . . . 117.1(4) ?
C1341 C134 C135 . . . 122.5(4) ?
C134 C1341 C1342 . . . 108.7(5) ?
C134 C1341 C1343 . . . 112.4(4) ?
C134 C1341 C1344 . . . 109.5(5) ?
C1342 C1341 C1343 . . . 108.1(6) ?
C1342 C1341 C1344 . . . 109.9(6) ?
C1343 C1341 C1344 . . . 108.1(5) ?
C1341 C1342 H1342a . . . 115.1(7) ?
C1341 C1342 H1342b . . . 114.6(8) ?
C1341 C1342 H1342c . . . 112.3(6) ?
H1342a C1342 H1342b . . . 106.3(6) ?
H1342a C1342 H1342c . . . 103.8(9) ?
H1342b C1342 H1342c . . . 103.4(7) ?
C1341 C1343 H1343a . . . 111.6(5) ?
C1341 C1343 H1343b . . . 109.5(5) ?
C1341 C1343 H1343c . . . 110.4(6) ?
H1343a C1343 H1343b . . . 107.3(6) ?
H1343a C1343 H1343c . . . 110.2(6) ?
H1343b C1343 H1343c . . . 107.7(6) ?
C1341 C1344 H1344a . . . 111.6(9) ?
C1341 C1344 H1344b . . . 108.7(8) ?
C1341 C1344 H1344c . . . 108.7(7) ?
H1344a C1344 H1344b . . . 111.2(8) ?
H1344a C1344 H1344c . . . 109.2(10) ?
H1344b C1344 H1344c . . . 107.3(10) ?
C134 C135 C136 . . . 122.4(4) ?
C134 C135 H135 . . . 119.0(4) ?
C136 C135 H135 . . . 118.6(4) ?
C131 C136 C135 . . . 120.1(4) ?
C131 C136 S13 . . . 121.0(3) ?
C135 C136 S13 . . . 118.8(3) ?
C122 S13 C136 . . . 103.86(19) ?
C141 O141 H141 . . . 120.0(3) ?
O141 C141 C142 . . . 120.7(3) ?
O141 C141 C146 . . . 120.5(3) ?
C142 C141 C146 . . . 118.8(4) ?
S11 C142 C141 . . . 121.0(3) ?
S11 C142 C143 . . . 119.0(3) ?
C141 C142 C143 . . . 120.0(4) ?
C142 C143 C144 . . . 122.2(4) ?
C142 C143 H143 . . . 118.7(4) ?
C144 C143 H143 . . . 119.1(4) ?
C143 C144 C1441 . . . 122.2(4) ?
C143 C144 C145 . . . 116.3(4) ?
C1441 C144 C145 . . . 121.5(4) ?
C144 C1441 C1442 . . . 108.6(4) ?
C144 C1441 C1443 . . . 110.2(4) ?
C144 C1441 C1444 . . . 112.3(4) ?
C1442 C1441 C1443 . . . 109.1(4) ?
C1442 C1441 C1444 . . . 108.9(4) ?
C1443 C1441 C1444 . . . 107.7(4) ?
C1441 C1442 H1442a . . . 110.9(5) ?
C1441 C1442 H1442b . . . 110.6(4) ?
C1441 C1442 H1442c . . . 110.3(4) ?
H1442a C1442 H1442b . . . 108.3(5) ?
H1442a C1442 H1442c . . . 108.1(5) ?
H1442b C1442 H1442c . . . 108.5(5) ?
C1441 C1443 H1443a . . . 111.1(4) ?
C1441 C1443 H1443b . . . 110.3(4) ?
C1441 C1443 H1443c . . . 110.3(4) ?
H1443a C1443 H1443b . . . 108.5(5) ?
H1443a C1443 H1443c . . . 108.3(5) ?
H1443b C1443 H1443c . . . 108.1(5) ?
C1441 C1444 H1444a . . . 110.6(4) ?
C1441 C1444 H1444b . . . 110.2(4) ?
C1441 C1444 H1444c . . . 110.7(4) ?
H1444a C1444 H1444b . . . 107.9(5) ?
H1444a C1444 H1444c . . . 108.7(5) ?
H1444b C1444 H1444c . . . 108.8(5) ?
C144 C145 C146 . . . 123.1(4) ?
C144 C145 H145 . . . 118.3(4) ?
C146 C145 H145 . . . 118.5(4) ?
C141 C146 C145 . . . 119.5(4) ?
C141 C146 S14 . . . 120.5(3) ?
C145 C146 S14 . . . 119.9(3) ?
C132 S14 C146 . . . 102.91(18) ?
Cs1 O211 C211 . . . 135.0(2) ?
Cs1 O211 H211 . . . 115.80(19) ?
C211 O211 H211 . . . 107.3(3) ?
O211 C211 C212 . . . 121.9(3) ?
O211 C211 C216 . . . 119.9(3) ?
C212 C211 C216 . . . 118.2(3) ?
C211 C212 C213 . . . 120.3(4) ?
C211 C212 S22 . . . 120.1(3) ?
C213 C212 S22 . . . 119.6(3) ?
C212 C213 C214 . . . 122.1(4) ?
C212 C213 H213 . . . 118.5(4) ?
C214 C213 H213 . . . 119.4(4) ?
C213 C214 C2141 . . . 120.4(3) ?
C213 C214 C215 . . . 116.8(4) ?
C2141 C214 C215 . . . 122.8(4) ?
C214 C2141 C2142 . . . 110.0(4) ?
C214 C2141 C2143 . . . 108.2(4) ?
C214 C2141 C2144 . . . 111.7(3) ?
C2142 C2141 C2143 . . . 109.9(3) ?
C2142 C2141 C2144 . . . 108.7(4) ?
C2143 C2141 C2144 . . . 108.3(4) ?
C2141 C2142 H2142a . . . 110.4(4) ?
C2141 C2142 H2142b . . . 110.4(4) ?
C2141 C2142 H2142c . . . 110.1(4) ?
H2142a C2142 H2142b . . . 108.9(4) ?
H2142a C2142 H2142c . . . 108.1(5) ?
H2142b C2142 H2142c . . . 108.9(5) ?
C2141 C2143 H2143a . . . 110.4(4) ?
C2141 C2143 H2143b . . . 110.7(4) ?
C2141 C2143 H2143c . . . 109.3(4) ?
H2143a C2143 H2143b . . . 109.4(5) ?
H2143a C2143 H2143c . . . 108.3(4) ?
H2143b C2143 H2143c . . . 108.7(5) ?
C2141 C2144 H2144a . . . 110.9(4) ?
C2141 C2144 H2144b . . . 110.8(4) ?
C2141 C2144 H2144c . . . 110.2(4) ?
H2144a C2144 H2144b . . . 109.0(5) ?
H2144a C2144 H2144c . . . 107.9(5) ?
H2144b C2144 H2144c . . . 108.0(5) ?
C214 C215 C216 . . . 122.4(4) ?
C214 C215 H215 . . . 118.7(4) ?
C216 C215 H215 . . . 118.8(4) ?
C211 C216 C215 . . . 120.1(3) ?
C211 C216 S21 . . . 121.6(3) ?
C215 C216 S21 . . . 118.3(3) ?
Cs1 S21 C216 . . . 109.61(13) ?
Cs1 S21 C242 . . . 102.08(12) ?
C216 S21 C242 . . . 99.87(17) ?
Cs2 O221 C221 . . . 124.4(2) ?
O221 C221 C222 . . . 122.5(3) ?
O221 C221 C226 . . . 119.8(3) ?
C222 C221 C226 . . . 117.7(3) ?
C221 C222 C223 . . . 120.0(4) ?
C221 C222 S23 . . . 120.3(3) ?
C223 C222 S23 . . . 119.4(3) ?
C222 C223 C224 . . . 122.5(4) ?
C222 C223 H223 . . . 119.1(4) ?
C224 C223 H223 . . . 118.4(4) ?
C223 C224 C2241 . . . 122.5(4) ?
C223 C224 C225 . . . 116.6(4) ?
C2241 C224 C225 . . . 120.9(4) ?
C224 C2241 C2242 . . . 109.7(4) ?
C224 C2241 C2243 . . . 112.4(4) ?
C224 C2241 C2244 . . . 109.6(4) ?
C2242 C2241 C2243 . . . 106.6(5) ?
C2242 C2241 C2244 . . . 106.6(5) ?
C2243 C2241 C2244 . . . 111.8(5) ?
C2241 C2242 H2242a . . . 111.4(5) ?
C2241 C2242 H2242b . . . 109.9(6) ?
C2241 C2242 H2242c . . . 111.2(6) ?
H2242a C2242 H2242b . . . 107.7(7) ?
H2242a C2242 H2242c . . . 109.0(7) ?
H2242b C2242 H2242c . . . 107.5(6) ?
C2241 C2243 H2243a . . . 111.4(7) ?
C2241 C2243 H2243b . . . 109.0(7) ?
C2241 C2243 H2243c . . . 112.6(7) ?
H2243a C2243 H2243b . . . 105.5(7) ?
H2243a C2243 H2243c . . . 110.6(8) ?
H2243b C2243 H2243c . . . 107.4(8) ?
C2241 C2244 H2244a . . . 111.3(6) ?
C2241 C2244 H2244b . . . 110.9(6) ?
C2241 C2244 H2244c . . . 109.9(6) ?
H2244a C2244 H2244b . . . 109.2(7) ?
H2244a C2244 H2244c . . . 107.9(6) ?
H2244b C2244 H2244c . . . 107.4(7) ?
C224 C225 C226 . . . 122.1(4) ?
C224 C225 H225 . . . 118.2(4) ?
C226 C225 H225 . . . 119.7(4) ?
C221 C226 C225 . . . 121.0(4) ?
C221 C226 S22 . . . 119.4(3) ?
C225 C226 S22 . . . 119.5(3) ?
C212 S22 C226 . . . 100.42(18) ?
C231 O231 H231 . . . 109.4(3) ?
C231 O231 H241 . . . 129.3(3) ?
H231 O231 H241 . . . 107.1(2) ?
O231 C231 C232 . . . 121.3(3) ?
O231 C231 C236 . . . 122.3(4) ?
C232 C231 C236 . . . 116.4(4) ?
C231 C232 C233 . . . 121.4(4) ?
C231 C232 S24 . . . 120.8(3) ?
C233 C232 S24 . . . 117.6(3) ?
C232 C233 C234 . . . 122.3(4) ?
C232 C233 H233 . . . 119.1(4) ?
C234 C233 H233 . . . 118.6(4) ?
C233 C234 C2341 . . . 120.3(4) ?
C233 C234 C235 . . . 116.0(4) ?
C2341 C234 C235 . . . 123.6(4) ?
C234 C2341 C2342 . . . 108.8(4) ?
C234 C2341 C2343 . . . 110.6(4) ?
C234 C2341 C2344 . . . 112.4(4) ?
C2342 C2341 C2343 . . . 108.4(4) ?
C2342 C2341 C2344 . . . 109.0(4) ?
C2343 C2341 C2344 . . . 107.5(4) ?
C2341 C2342 H2342a . . . 111.1(5) ?
C2341 C2342 H2342b . . . 111.4(5) ?
C2341 C2342 H2342c . . . 110.9(5) ?
H2342a C2342 H2342b . . . 107.8(6) ?
H2342a C2342 H2342c . . . 107.7(6) ?
H2342b C2342 H2342c . . . 107.7(6) ?
C2341 C2343 H2343a . . . 111.0(5) ?
C2341 C2343 H2343b . . . 110.8(5) ?
C2341 C2343 H2343c . . . 111.0(5) ?
H2343a C2343 H2343b . . . 108.2(5) ?
H2343a C2343 H2343c . . . 107.9(6) ?
H2343b C2343 H2343c . . . 107.8(6) ?
C2341 C2344 H2344a . . . 110.6(5) ?
C2341 C2344 H2344b . . . 110.0(5) ?
C2341 C2344 H2344c . . . 111.4(5) ?
H2344a C2344 H2344b . . . 107.1(6) ?
H2344a C2344 H2344c . . . 109.1(5) ?
H2344b C2344 H2344c . . . 108.5(5) ?
C234 C235 C236 . . . 122.7(4) ?
C234 C235 H235 . . . 118.9(4) ?
C236 C235 H235 . . . 118.4(4) ?
C231 C236 C235 . . . 121.0(4) ?
C231 C236 S23 . . . 120.8(3) ?
C235 C236 S23 . . . 117.4(3) ?
C222 S23 C236 . . . 105.83(19) ?
Cs1 O241 C241 . . . 127.2(2) ?
Cs1 O241 H241 . . . 113.10(18) ?
C241 O241 H241 . . . 119.7(3) ?
O241 C241 C242 . . . 119.6(3) ?
O241 C241 C246 . . . 122.1(3) ?
C242 C241 C246 . . . 118.4(4) ?
S21 C242 C241 . . . 121.1(3) ?
S21 C242 C243 . . . 119.0(3) ?
C241 C242 C243 . . . 119.9(4) ?
C242 C243 C244 . . . 122.5(4) ?
C242 C243 H243 . . . 118.8(4) ?
C244 C243 H243 . . . 118.7(4) ?
C243 C244 C2441 . . . 122.3(4) ?
C243 C244 C245 . . . 116.4(4) ?
C2441 C244 C245 . . . 121.4(4) ?
C244 C2441 C2442 . . . 109.0(4) ?
C244 C2441 C2443 . . . 111.8(4) ?
C244 C2441 C2444 . . . 110.2(4) ?
C2442 C2441 C2443 . . . 108.9(4) ?
C2442 C2441 C2444 . . . 107.7(4) ?
C2443 C2441 C2444 . . . 109.1(4) ?
C2441 C2442 H2442a . . . 112.1(5) ?
C2441 C2442 H2442b . . . 110.4(5) ?
C2441 C2442 H2442c . . . 110.5(5) ?
H2442a C2442 H2442b . . . 108.5(6) ?
H2442a C2442 H2442c . . . 108.6(6) ?
H2442b C2442 H2442c . . . 106.5(6) ?
C2441 C2443 H2443a . . . 110.5(5) ?
C2441 C2443 H2443b . . . 111.2(5) ?
C2441 C2443 H2443c . . . 110.7(5) ?
H2443a C2443 H2443b . . . 108.1(6) ?
H2443a C2443 H2443c . . . 107.6(5) ?
H2443b C2443 H2443c . . . 108.7(6) ?
C2441 C2444 H2444a . . . 110.7(5) ?
C2441 C2444 H2444b . . . 110.8(5) ?
C2441 C2444 H2444c . . . 110.1(5) ?
H2444a C2444 H2444b . . . 108.8(6) ?
H2444a C2444 H2444c . . . 108.0(5) ?
H2444b C2444 H2444c . . . 108.4(5) ?
C244 C245 C246 . . . 122.8(4) ?
C244 C245 H245 . . . 118.5(4) ?
C246 C245 H245 . . . 118.6(4) ?
C241 C246 C245 . . . 120.0(4) ?
C241 C246 S24 . . . 120.0(3) ?
C245 C246 S24 . . . 119.8(3) ?
C232 S24 C246 . . . 104.50(18) ?
O10' O10 C10 . . . 65.0(9) ?
O10 O10' C10 . . . 53.4(9) ?
O10 C10 O10' . . . 61.6(9) ?
O10 C10 N10 . . . 121.5(11) ?
O10 C10 H10 . . . 120.2(11) ?
O10 C10 H10' . . . 87.9(10) ?
O10' C10 N10 . . . 107.7(11) ?
O10' C10 H10 . . . 105.5(13) ?
O10' C10 H10' . . . 127.6(12) ?
N10 C10 H10 . . . 118.0(8) ?
N10 C10 H10' . . . 124.6(10) ?
H10 C10 H10' . . . 52.4(6) ?
C10 N10 C101 . . . 118.5(6) ?
C10 N10 C102 . . . 122.9(8) ?
C101 N10 C102 . . . 118.1(7) ?
N10 C101 H101a . . . 109.7(6) ?
N10 C101 H101b . . . 110.2(5) ?
N10 C101 H101c . . . 110.9(5) ?
H101a C101 H101b . . . 107.6(6) ?
H101a C101 H101c . . . 108.8(6) ?
H101b C101 H101c . . . 109.7(6) ?
N10 C102 H102a . . . 111.1(11) ?
N10 C102 H102b . . . 106.0(11) ?
N10 C102 H102c . . . 114.1(12) ?
H102a C102 H102b . . . 104.2(12) ?
H102a C102 H102c . . . 114.4(15) ?
H102b C102 H102c . . . 106.1(12) ?
O20 C20 N20 . . . 124.7(7) ?
O20 C20 H20 . . . 116.8(7) ?
N20 C20 H20 . . . 118.2(6) ?
C20 N20 C201 . . . 118.4(5) ?
C20 N20 C202 . . . 123.7(6) ?
C201 N20 C202 . . . 117.6(5) ?
N20 C201 H201a . . . 111.3(5) ?
N20 C201 H201b . . . 110.7(5) ?
N20 C201 H201c . . . 110.9(5) ?
H201a C201 H201b . . . 108.2(5) ?
H201a C201 H201c . . . 108.2(6) ?
H201b C201 H201c . . . 107.4(5) ?
N20 C202 H202a . . . 109.7(7) ?
N20 C202 H202b . . . 111.7(7) ?
N20 C202 H202c . . . 111.5(8) ?
H202a C202 H202b . . . 107.7(9) ?
H202a C202 H202c . . . 107.0(7) ?
H202b C202 H202c . . . 109.2(8) ?
Cs1 O30 C30 . . . 108.3(5) ?
Cs1 O30 Cs1 . . 2 99.83(19) ?
Cs1 O30 C30 . . 2 134.8(6) ?
C30 O30 Cs1 . . 2 134.8(6) ?
C30 O30 C30 . . 2 75.3(8) ?
Cs1 O30 C30 2 . 2 108.3(5) ?
O30 C30 N30 . . . 106.7(7) ?
O30 C30 H30 . . . 137.9(12) ?
O30 C30 C30 . . 2 52.3(6) ?
O30 C30 C302 . . 2 152.6(11) ?
O30 C30 H302b . . 2 158.8(16) ?
N30 C30 H30 . . . 115.2(11) ?
N30 C30 C30 . . 2 54.3(6) ?
N30 C30 C302 . . 2 48.0(6) ?
N30 C30 H302b . . 2 88.5(12) ?
H30 C30 C30 . . 2 168.8(13) ?
H30 C30 C302 . . 2 67.6(8) ?
H30 C30 H302b . . 2 28.5(5) ?
C30 C30 C302 2 . 2 101.5(10) ?
C30 C30 H302b 2 . 2 140.3(15) ?
C302 C30 H302b 2 . 2 40.6(9) ?
C30 N30 C301 . . . 101.7(6) ?
C30 N30 C302 . . . 135.2(11) ?
C30 N30 C30 . . 2 71.3(7) ?
C30 N30 C301 . . 2 165.8(7) ?
C30 N30 C302 . . 2 65.4(10) ?
C301 N30 C302 . . . 123.0(11) ?
C301 N30 C30 . . 2 165.7(7) ?
C301 N30 C301 . . 2 87.6(7) ?
C301 N30 C302 . . 2 36.3(10) ?
C302 N30 C30 . . 2 65.4(10) ?
C302 N30 C301 . . 2 36.3(10) ?
C302 N30 C302 . . 2 159.2(14) ?
C30 N30 C301 2 . 2 101.8(6) ?
C30 N30 C302 2 . 2 135.2(11) ?
C301 N30 C302 2 . 2 123.0(11) ?
N30 C301 H301a . . . 98.7(8) ?
N30 C301 H301b . . . 106.6(9) ?
N30 C301 H301c . . . 109.8(10) ?
N30 C301 C302 . . 2 44.6(8) ?
N30 C301 H302a . . 2 67.0(6) ?
N30 C301 H302c . . 2 69.7(7) ?
H301a C301 H301b . . . 106.4(11) ?
H301a C301 H301c . . . 106.8(11) ?
H301a C301 C302 . . 2 54.1(9) ?
H301a C301 H302a . . 2 65.6(7) ?
H301a C301 H302c . . 2 60.0(7) ?
H301b C301 H301c . . . 125.3(13) ?
H301b C301 C302 . . 2 117.9(14) ?
H301b C301 H302a . . 2 167.7(14) ?
H301b C301 H302c . . 2 66.7(8) ?
H301c C301 C302 . . 2 116.7(14) ?
H301c C301 H302a . . 2 66.9(8) ?
H301c C301 H302c . . 2 165.8(14) ?
C302 C301 H302a 2 . 2 50.0(9) ?
C302 C301 H302c 2 . 2 52.5(10) ?
H302a C301 H302c 2 . 2 101.0(10) ?
N30 C302 H302a . . . 99.8(11) ?
N30 C302 H302b . . . 92.2(12) ?
N30 C302 H302c . . . 102.1(11) ?
N30 C302 C30 . . 2 66.6(9) ?
N30 C302 C301 . . 2 99.0(13) ?
N30 C302 H30 . . 2 107.1(13) ?
N30 C302 H301a . . 2 165.1(18) ?
H302a C302 H302b . . . 111.4(14) ?
H302a C302 H302c . . . 129(2) ?
H302a C302 C30 . . 2 112.2(14) ?
H302a C302 C301 . . 2 70.2(14) ?
H302a C302 H30 . . 2 101.4(11) ?
H302a C302 H301a . . 2 79.3(11) ?
H302b C302 H302c . . . 112.6(15) ?
H302b C302 C30 . . 2 25.7(6) ?
H302b C302 C301 . . 2 168.2(15) ?
H302b C302 H30 . . 2 16.3(3) ?
H302b C302 H301a . . 2 102.0(12) ?
H302c C302 C30 . . 2 118.2(15) ?
H302c C302 C301 . . 2 61.8(13) ?
H302c C302 H30 . . 2 114.5(13) ?
H302c C302 H301a . . 2 68.5(10) ?
C30 C302 C301 2 . 2 165.6(14) ?
C30 C302 H30 2 . 2 40.7(7) ?
C30 C302 H301a 2 . 2 127.7(14) ?
C301 C302 H30 2 . 2 153.7(13) ?
C301 C302 H301a 2 . 2 66.5(13) ?
H30 C302 H301a 2 . 2 87.6(10) ?
Cs1 O40 C40 . . . 151.5(8) ?
Cs1 O40 Cs1 . . 2 93.2(2) ?
Cs1 O40 Cs2 . . 2 95.0(2) ?
Cs1 O40 O40 . . 2 69.3(6) ?
Cs1 O40 O02 . . 2 153.2(5) ?
C40 O40 Cs1 . . 2 102.1(7) ?
C40 O40 Cs2 . . 2 58.2(6) ?
C40 O40 O40 . . 2 133.3(10) ?
C40 O40 O02 . . 2 21.7(6) ?
Cs1 O40 Cs2 2 . 2 104.4(2) ?
Cs1 O40 O40 2 . 2 90.9(7) ?
Cs1 O40 O02 2 . 2 80.5(4) ?
Cs2 O40 O40 2 . 2 158.9(8) ?
Cs2 O40 O02 2 . 2 62.1(3) ?
O40 O40 O02 2 . 2 136.3(9) ?
O40 C40 N40 . . . 118.7(10) ?
O40 C40 H40 . . . 118.9(11) ?
O40 C40 Cs2 . . 2 99.8(7) ?
O40 C40 O02 . . 2 124.6(12) ?
N40 C40 H40 . . . 122.1(9) ?
N40 C40 Cs2 . . 2 19.0(4) ?
N40 C40 O02 . . 2 75.8(9) ?
H40 C40 Cs2 . . 2 140.6(8) ?
H40 C40 O02 . . 2 76.8(11) ?
Cs2 C40 O02 2 . 2 87.6(9) ?
C40 N40 C401 . . . 117.5(9) ?
C40 N40 C402 . . . 102.2(10) ?
C40 N40 Cs2 . . 2 145.8(7) ?
C40 N40 O02 . . 2 35.7(6) ?
C401 N40 C402 . . . 140.1(11) ?
C401 N40 Cs2 . . 2 95.9(7) ?
C401 N40 O02 . . 2 99.5(8) ?
C402 N40 Cs2 . . 2 45.6(8) ?
C402 N40 O02 . . 2 111.6(10) ?
Cs2 N40 O02 2 . 2 150.4(6) ?
N40 C401 H401a . . . 104.1(11) ?
N40 C401 H401b . . . 105.8(10) ?
N40 C401 H401c . . . 110.1(11) ?
N40 C401 Cs2 . . 2 46.6(5) ?
H401a C401 H401b . . . 110.0(13) ?
H401a C401 H401c . . . 114.3(12) ?
H401a C401 Cs2 . . 2 64.8(7) ?
H401b C401 H401c . . . 111.9(14) ?
H401b C401 Cs2 . . 2 141.6(9) ?
H401c C401 Cs2 . . 2 103.9(9) ?
N40 C402 H402a . . . 109.9(15) ?
N40 C402 H402b . . . 98.9(14) ?
N40 C402 H402c . . . 114.5(17) ?
N40 C402 Cs2 . . 2 81.0(11) ?
H402a C402 H402b . . . 109.9(17) ?
H402a C402 H402c . . . 107.8(18) ?
H402a C402 Cs2 . . 2 165(2) ?
H402b C402 H402c . . . 115.5(18) ?
H402b C402 Cs2 . . 2 56.7(9) ?
H402c C402 Cs2 . . 2 75.5(12) ?
C50 O50 O50 . . '2 455' 87.9(12) ?
O50 C50 N50 . . . 118.6(18) ?
O50 C50 C502 . . . 138.5(19) ?
O50 C50 H50 . . . 101.4(17) ?
O50 C50 C50 . . '2 455' 92.1(15) ?
O50 C50 N50 . . '2 455' 112.9(15) ?
O50 C50 C502 . . '2 455' 145(2) ?
N50 C50 C502 . . . 30.5(16) ?
N50 C50 H50 . . . 140(2) ?
N50 C50 C50 . . '2 455' 75.7(17) ?
N50 C50 N50 . . '2 455' 105.2(17) ?
N50 C50 C502 . . '2 455' 91.4(18) ?
C502 C50 H50 . . . 116(2) ?
C502 C50 C50 . . '2 455' 60.1(18) ?
C502 C50 N50 . . '2 455' 75.2(17) ?
C502 C50 C502 . . '2 455' 63.4(17) ?
H50 C50 C50 . . '2 455' 110(2) ?
H50 C50 N50 . . '2 455' 60.3(13) ?
H50 C50 C502 . . '2 455' 53.6(15) ?
C50 C50 N50 '2 455' . '2 455' 51.7(14) ?
C50 C50 C502 '2 455' . '2 455' 78(2) ?
N50 C50 C502 '2 455' . '2 455' 36.5(18) ?
C50 N50 C501 . . . 130(2) ?
C50 N50 C502 . . . 110(3) ?
C50 N50 C50 . . '2 455' 52.6(14) ?
C50 N50 H50 . . '2 455' 85.6(14) ?
C501 N50 C502 . . . 120(3) ?
C501 N50 C50 . . '2 455' 144(2) ?
C501 N50 H50 . . '2 455' 118.5(17) ?
C502 N50 C50 . . '2 455' 77(3) ?
C502 N50 H50 . . '2 455' 67(3) ?
C50 N50 H50 '2 455' . '2 455' 34.0(9) ?
N50 C501 C502 . . . 28.0(16) ?
N50 C501 H501a . . . 114.1(19) ?
N50 C501 H501b . . . 106.2(17) ?
N50 C501 H501c . . . 113.0(17) ?
C502 C501 H501a . . . 90.4(15) ?
C502 C501 H501b . . . 129.9(19) ?
C502 C501 H501c . . . 116.6(18) ?
H501a C501 H501b . . . 106.3(15) ?
H501a C501 H501c . . . 117.9(18) ?
H501b C501 H501c . . . 96.8(15) ?
C50 C502 N50 . . . 39.5(18) ?
C50 C502 C501 . . . 71.8(18) ?
C50 C502 H502a . . . 97(3) ?
C50 C502 H502b . . . 112(3) ?
C50 C502 H502c . . . 152(4) ?
C50 C502 C50 . . '2 455' 42.0(13) ?
C50 C502 C502 . . '2 455' 52.7(18) ?
C50 C502 H50 . . '2 455' 65.1(18) ?
N50 C502 C501 . . . 32.5(18) ?
N50 C502 H502a . . . 135(4) ?
N50 C502 H502b . . . 113(4) ?
N50 C502 H502c . . . 118(4) ?
N50 C502 C50 . . '2 455' 67(3) ?
N50 C502 C502 . . '2 455' 89(3) ?
N50 C502 H50 . . '2 455' 69(3) ?
C501 C502 H502a . . . 165(4) ?
C501 C502 H502b . . . 102(3) ?
C501 C502 H502c . . . 89(2) ?
C501 C502 C50 . . '2 455' 94(2) ?
C501 C502 C502 . . '2 455' 118(3) ?
C501 C502 H50 . . '2 455' 83(2) ?
H502a C502 H502b . . . 90(4) ?
H502a C502 H502c . . . 98(4) ?
H502a C502 C50 . . '2 455' 72(3) ?
H502a C502 C502 . . '2 455' 57(2) ?
H502a C502 H50 . . '2 455' 84(3) ?
H502b C502 H502c . . . 91(3) ?
H502b C502 C50 . . '2 455' 142(3) ?
H502b C502 C502 . . '2 455' 78(2) ?
H502b C502 H50 . . '2 455' 173(3) ?
H502c C502 C50 . . '2 455' 123(3) ?
H502c C502 C502 . . '2 455' 152(4) ?
H502c C502 H50 . . '2 455' 93(3) ?
C50 C502 C502 '2 455' . '2 455' 64(2) ?
C50 C502 H50 '2 455' . '2 455' 31.8(12) ?
C502 C502 H50 '2 455' . '2 455' 95(2) ?
Cs1 O01 Cs2 . . . 97.7(2) ?
Cs1 O01 Cs1 . . 2 82.66(15) ?
Cs2 O01 Cs1 . . 2 97.1(2) ?
Cs1 O02 Cs2 . . . 106.9(2) ?
Cs1 O02 O40 . . 2 64.9(3) ?
Cs1 O02 C40 . . 2 98.5(9) ?
Cs1 O02 N40 . . 2 121.4(5) ?
Cs1 O02 H40 . . 2 112.0(5) ?
Cs2 O02 O40 . . 2 83.9(4) ?
Cs2 O02 C40 . . 2 75.9(9) ?
Cs2 O02 N40 . . 2 16.1(3) ?
Cs2 O02 H40 . . 2 120.1(5) ?
O40 O02 C40 2 . 2 33.7(8) ?
O40 O02 N40 2 . 2 85.2(6) ?
O40 O02 H40 2 . 2 74.0(5) ?
C40 O02 N40 2 . 2 68.5(10) ?
C40 O02 H40 2 . 2 55.1(8) ?
N40 O02 H40 2 . 2 105.4(7) ?
C1242 H1242a C1242' . . . 44.8(12) ?
C1242 H1242a H1242'a . . . 89.0(11) ?
C1242' H1242a H1242'a . . . 44.3(4) ?
C1242 H1242b C1242' . . . 66.6(13) ?
C1242 H1242b H1242'c . . . 71.0(10) ?
C1242' H1242b H1242'c . . . 137.5(8) ?
C1242 H1242'a C1242' . . . 45.8(10) ?
C1242 H1242'a H1242a . . . 45.7(7) ?
C1242' H1242'a H1242a . . . 91.4(6) ?
C1242 H1242'c C1242' . . . 62.3(13) ?
C1242 H1242'c H1242b . . . 94.6(11) ?
C1242' H1242'c H1242b . . . 32.5(6) ?
C1243 H1243a C1243' . . . 47.8(11) ?
C1243 H1243a H1243'a . . . 97.0(8) ?
C1243' H1243a H1243'a . . . 49.7(8) ?
C1243 H1243b C1243' . . . 54.3(12) ?
C1243 H1243b H1243'c . . . 28.8(6) ?
C1243' H1243b H1243'c . . . 74.0(9) ?
C1243 H1243'a C1243' . . . 40.4(12) ?
C1243 H1243'a H1243a . . . 42.6(4) ?
C1243' H1243'a H1243a . . . 82.6(10) ?
C1243 H1243'c C1243' . . . 63.3(15) ?
C1243 H1243'c H1243b . . . 133.3(10) ?
C1243' H1243'c H1243b . . . 82.9(9) ?
C1244 H1244a C1244' . . . 30.4(12) ?
C1244 H1244a H1244'a . . . 94.2(9) ?
C1244' H1244a H1244'a . . . 65.6(9) ?
C1244 H1244b H1244'b . . . 28.9(8) ?
C1244 H1244c C1244' . . . 30.7(12) ?
C1244 H1244c H1244'b . . . 30.2(8) ?
C1244 H1244c H1244'c . . . 95.7(8) ?
C1244' H1244c H1244'b . . . 60.8(9) ?
C1244' H1244c H1244'c . . . 65.0(9) ?
H1244'b H1244c H1244'c . . . 125.774(3) ?
C1244 H1244'a C1244' . . . 26.4(11) ?
C1244 H1244'a H1244a . . . 50.6(6) ?
C1244' H1244'a H1244a . . . 75.3(10) ?
C1244 H1244'b C1244' . . . 26.6(18) ?
C1244 H1244'b H1244b . . . 112.0(15) ?
C1244 H1244'b H1244c . . . 85.7(15) ?
C1244' H1244'b H1244b . . . 136.0(9) ?
C1244' H1244'b H1244c . . . 59.4(9) ?
H1244b H1244'b H1244c . . . 145.347(3) ?
C1244 H1244'c C1244' . . . 15.5(12) ?
C1244 H1244'c H1244c . . . 48.7(6) ?
C1244' H1244'c H1244c . . . 64.1(11) ?
O231 H241 O241 . . . 163.19(18) ?
C10 H10 H10' . . . 64.9(8) ?
C10 H10' H10 . . . 62.6(8) ?
C30 H30 C302 . . 2 71.7(9) ?
C30 H30 H302b . . 2 39.7(8) ?
C302 H30 H302b 2 . 2 34.5(5) ?
C301 H301a C302 . . 2 59.4(12) ?
C301 H301a H302c . . 2 55.1(6) ?
C302 H301a H302c 2 . 2 52.4(8) ?
C302 H302a C301 . . 2 59.8(13) ?
C302 H302b C30 . . 2 113.7(12) ?
C302 H302b H30 . . 2 129.2(7) ?
C30 H302b H30 2 . 2 111.7(11) ?
C302 H302c C301 . . 2 65.8(13) ?
C302 H302c H301a . . 2 59.1(8) ?
C301 H302c H301a 2 . 2 64.9(7) ?
C40 H40 O02 . . 2 48.2(8) ?
C401 H401a Cs2 . . 2 90.8(8) ?
C401 H401c Cs2 . . 2 56.2(8) ?
C402 H402a Cs2 . . 2 8.4(11) ?
C402 H402b Cs2 . . 2 69.3(10) ?
C402 H402c Cs2 . . 2 62.7(11) ?
C50 H50 N50 . . '2 455' 85.7(15) ?
C50 H50 C502 . . '2 455' 94.6(18) ?
N50 H50 C502 '2 455' . '2 455' 44(2) ?
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
Cs1 O111 . . 3.050(3) ?
Cs1 O211 . . 3.201(3) ?
Cs1 S21 . . 3.5095(10) ?
Cs1 O241 . . 3.090(3) ?
Cs1 O30 . . 3.014(4) ?
Cs1 O40 . . 3.277(9) ?
Cs1 O01 . . 3.597(7) ?
Cs1 O02 . . 3.339(8) ?
Cs1 Cs1 . 2 4.6119(5) ?
Cs1 Cs2 . 2 4.9327(8) ?
Cs1 O40 . 2 3.065(9) ?
Cs1 O01 . 2 3.382(7) ?
Cs2 O221 . . 3.217(3) ?
Cs2 O01 . . 3.195(8) ?
Cs2 O02 . . 3.034(8) ?
Cs2 O121 . 2 3.176(3) ?
Cs2 O131 . 2 3.226(4) ?
Cs2 O40 . 2 3.414(9) ?
Cs2 C40 . 2 2.946(12) ?
Cs2 N40 . 2 1.705(7) ?
Cs2 C401 . 2 2.334(13) ?
Cs2 C402 . 2 1.233(18) ?
Cs2 H401a . 2 2.1119(8) ?
Cs2 H401c . 2 2.7258(7) ?
Cs2 H402a . 2 2.2062(7) ?
Cs2 H402b . 2 1.1008(7) ?
Cs2 H402c . 2 1.3430(7) ?
O111 C111 . . 1.340(5) ?
C111 C112 . . 1.401(5) ?
C111 C116 . . 1.410(5) ?
C112 C113 . . 1.380(5) ?
C112 S12 . . 1.787(4) ?
C113 C114 . . 1.389(5) ?
C113 H113 . . .971(4) ?
C114 C1141 . . 1.528(6) ?
C114 C115 . . 1.386(6) ?
C1141 C1142 . . 1.525(7) ?
C1141 C1143 . . 1.531(6) ?
C1141 C1144 . . 1.532(6) ?
C1142 H1142a . . .953(5) ?
C1142 H1142b . . .950(5) ?
C1142 H1142c . . .967(5) ?
C1143 H1143a . . .953(5) ?
C1143 H1143b . . .957(5) ?
C1143 H1143c . . .964(5) ?
C1144 H1144a . . .961(4) ?
C1144 H1144b . . .960(5) ?
C1144 H1144c . . .944(5) ?
C115 C116 . . 1.396(5) ?
C115 H115 . . .966(4) ?
C116 S11 . . 1.777(4) ?
S11 C142 . . 1.780(4) ?
O121 C121 . . 1.329(5) ?
O121 H121 . . .962(3) ?
C121 C122 . . 1.407(6) ?
C121 C126 . . 1.398(5) ?
C122 C123 . . 1.381(6) ?
C122 S13 . . 1.783(4) ?
C123 C124 . . 1.397(6) ?
C123 H123 . . .962(4) ?
C124 C1241 . . 1.535(6) ?
C124 C125 . . 1.395(6) ?
C1241 C1242 . . 1.45(2) ?
C1241 C1243 . . 1.565(11) ?
C1241 C1244 . . 1.549(15) ?
C1241 C1242' . . 1.600(12) ?
C1241 C1243' . . 1.487(16) ?
C1241 C1244' . . 1.433(16) ?
C1242 C1242' . . .97(2) ?
C1242 C1243' . . 1.73(2) ?
C1242 H1242a . . .972(13) ?
C1242 H1242b . . .985(19) ?
C1242 H1242c . . .962(18) ?
C1242 H1242'a . . 1.358(17) ?
C1242 H1242'c . . .935(18) ?
C1243 C1243' . . .91(2) ?
C1243 H1243a . . .946(10) ?
C1243 H1243b . . .958(12) ?
C1243 H1243c . . .976(13) ?
C1243 H1243'a . . 1.387(12) ?
C1243 H1243'c . . .634(11) ?
C1244 C1244' . . .53(2) ?
C1244 H1244a . . .919(11) ?
C1244 H1244b . . 1.006(14) ?
C1244 H1244c . . 1.039(14) ?
C1244 H1244'a . . 1.185(13) ?
C1244 H1244'b . . .524(15) ?
C1244 H1244'c . . 1.376(14) ?
C1242' H1242a . . 1.380(11) ?
C1242' H1242b . . .751(11) ?
C1242' H1242'a . . .964(10) ?
C1242' H1242'b . . .926(11) ?
C1242' H1242'c . . .945(11) ?
C1243' H1243a . . 1.212(14) ?
C1243' H1243b . . 1.027(14) ?
C1243' H1243'a . . .932(13) ?
C1243' H1243'b . . .940(17) ?
C1243' H1243'c . . .995(15) ?
C1244' H1244a . . 1.051(13) ?
C1244' H1244c . . .933(17) ?
C1244' H1244'a . . .990(13) ?
C1244' H1244'b . . .946(17) ?
C1244' H1244'c . . .940(14) ?
C125 C126 . . 1.393(6) ?
C125 H125 . . .965(4) ?
C126 S12 . . 1.778(4) ?
O131 C131 . . 1.333(6) ?
O131 H131 . . 1.048(4) ?
C131 C132 . . 1.396(6) ?
C131 C136 . . 1.397(6) ?
C132 C133 . . 1.392(6) ?
C132 S14 . . 1.781(4) ?
C133 C134 . . 1.397(6) ?
C133 H133 . . .961(4) ?
C134 C1341 . . 1.533(7) ?
C134 C135 . . 1.385(6) ?
C1341 C1342 . . 1.520(10) ?
C1341 C1343 . . 1.521(8) ?
C1341 C1344 . . 1.520(11) ?
C1342 H1342a . . .966(8) ?
C1342 H1342b . . .972(8) ?
C1342 H1342c . . 1.004(9) ?
C1343 H1343a . . .948(6) ?
C1343 H1343b . . .978(7) ?
C1343 H1343c . . .943(6) ?
C1344 H1344a . . .929(9) ?
C1344 H1344b . . .952(10) ?
C1344 H1344c . . .974(9) ?
C135 C136 . . 1.387(6) ?
C135 H135 . . .968(4) ?
C136 S13 . . 1.785(4) ?
O141 C141 . . 1.357(5) ?
O141 H141 . . .988(3) ?
C141 C142 . . 1.396(5) ?
C141 C146 . . 1.404(6) ?
C142 C143 . . 1.398(6) ?
C143 C144 . . 1.398(6) ?
C143 H143 . . .967(4) ?
C144 C1441 . . 1.532(6) ?
C144 C145 . . 1.390(6) ?
C1441 C1442 . . 1.528(7) ?
C1441 C1443 . . 1.529(7) ?
C1441 C1444 . . 1.543(6) ?
C1442 H1442a . . .960(5) ?
C1442 H1442b . . .954(5) ?
C1442 H1442c . . .957(5) ?
C1443 H1443a . . .955(5) ?
C1443 H1443b . . .956(5) ?
C1443 H1443c . . .959(5) ?
C1444 H1444a . . .960(5) ?
C1444 H1444b . . .959(5) ?
C1444 H1444c . . .949(5) ?
C145 C146 . . 1.389(6) ?
C145 H145 . . .965(4) ?
C146 S14 . . 1.788(4) ?
O211 C211 . . 1.355(4) ?
O211 H211 . . .892(3) ?
C211 C212 . . 1.403(5) ?
C211 C216 . . 1.395(5) ?
C212 C213 . . 1.397(5) ?
C212 S22 . . 1.780(4) ?
C213 C214 . . 1.383(6) ?
C213 H213 . . .964(4) ?
C214 C2141 . . 1.539(6) ?
C214 C215 . . 1.399(5) ?
C2141 C2142 . . 1.532(7) ?
C2141 C2143 . . 1.528(6) ?
C2141 C2144 . . 1.525(7) ?
C2142 H2142a . . .958(5) ?
C2142 H2142b . . .948(5) ?
C2142 H2142c . . .959(5) ?
C2143 H2143a . . .953(4) ?
C2143 H2143b . . .948(5) ?
C2143 H2143c . . .961(5) ?
C2144 H2144a . . .954(5) ?
C2144 H2144b . . .952(5) ?
C2144 H2144c . . .965(5) ?
C215 C216 . . 1.392(5) ?
C215 H215 . . .959(4) ?
C216 S21 . . 1.792(4) ?
S21 C242 . . 1.786(4) ?
O221 C221 . . 1.346(5) ?
C221 C222 . . 1.408(6) ?
C221 C226 . . 1.395(5) ?
C222 C223 . . 1.400(6) ?
C222 S23 . . 1.777(4) ?
C223 C224 . . 1.389(6) ?
C223 H223 . . .960(4) ?
C224 C2241 . . 1.537(6) ?
C224 C225 . . 1.397(6) ?
C2241 C2242 . . 1.526(8) ?
C2241 C2243 . . 1.489(9) ?
C2241 C2244 . . 1.505(8) ?
C2242 H2242a . . .951(6) ?
C2242 H2242b . . .969(8) ?
C2242 H2242c . . .954(8) ?
C2243 H2243a . . .956(6) ?
C2243 H2243b . . .993(10) ?
C2243 H2243c . . .931(8) ?
C2244 H2244a . . .949(6) ?
C2244 H2244b . . .955(7) ?
C2244 H2244c . . .969(8) ?
C225 C226 . . 1.390(5) ?
C225 H225 . . .960(4) ?
C226 S22 . . 1.781(4) ?
O231 C231 . . 1.323(5) ?
O231 H231 . . .821(3) ?
O231 H241 . . 1.594(3) ?
C231 C232 . . 1.407(6) ?
C231 C236 . . 1.411(6) ?
C232 C233 . . 1.390(6) ?
C232 S24 . . 1.782(4) ?
C233 C234 . . 1.405(6) ?
C233 H233 . . .967(4) ?
C234 C2341 . . 1.533(6) ?
C234 C235 . . 1.388(6) ?
C2341 C2342 . . 1.539(7) ?
C2341 C2343 . . 1.521(7) ?
C2341 C2344 . . 1.521(7) ?
C2342 H2342a . . .960(6) ?
C2342 H2342b . . .960(6) ?
C2342 H2342c . . .961(6) ?
C2343 H2343a . . .957(6) ?
C2343 H2343b . . .958(6) ?
C2343 H2343c . . .961(6) ?
C2344 H2344a . . .961(5) ?
C2344 H2344b . . .967(6) ?
C2344 H2344c . . .944(6) ?
C235 C236 . . 1.397(6) ?
C235 H235 . . .961(4) ?
C236 S23 . . 1.778(4) ?
O241 C241 . . 1.347(5) ?
O241 H241 . . 1.028(3) ?
C241 C242 . . 1.402(5) ?
C241 C246 . . 1.401(6) ?
C242 C243 . . 1.391(5) ?
C243 C244 . . 1.391(6) ?
C243 H243 . . .972(4) ?
C244 C2441 . . 1.532(6) ?
C244 C245 . . 1.393(6) ?
C2441 C2442 . . 1.538(7) ?
C2441 C2443 . . 1.534(7) ?
C2441 C2444 . . 1.522(7) ?
C2442 H2442a . . .943(6) ?
C2442 H2442b . . .968(6) ?
C2442 H2442c . . .967(6) ?
C2443 H2443a . . .965(6) ?
C2443 H2443b . . .951(6) ?
C2443 H2443c . . .958(6) ?
C2444 H2444a . . .956(6) ?
C2444 H2444b . . .952(6) ?
C2444 H2444c . . .961(6) ?
C245 C246 . . 1.383(6) ?
C245 H245 . . .968(4) ?
C246 S24 . . 1.782(4) ?
O10 O10' . . 1.48(2) ?
O10 C10 . . 1.352(13) ?
O10' C10 . . 1.53(2) ?
C10 N10 . . 1.277(12) ?
C10 H10 . . .960(12) ?
C10 H10' . . .980(12) ?
N10 C101 . . 1.413(7) ?
N10 C102 . . 1.401(13) ?
C101 H101a . . .966(6) ?
C101 H101b . . .956(6) ?
C101 H101c . . .942(6) ?
C102 H102a . . .943(16) ?
C102 H102b . . 1.023(13) ?
C102 H102c . . .920(13) ?
O20 C20 . . 1.250(9) ?
C20 N20 . . 1.296(8) ?
C20 H20 . . .992(7) ?
N20 C201 . . 1.452(7) ?
N20 C202 . . 1.391(9) ?
C201 H201a . . .949(6) ?
C201 H201b . . .965(6) ?
C201 H201c . . .958(6) ?
C202 H202a . . .976(9) ?
C202 H202b . . .946(8) ?
C202 H202c . . .958(9) ?
O30 C30 . . 1.369(13) ?
O30 C30 . 2 1.368(13) ?
C30 N30 . . 1.434(14) ?
C30 H30 . . .977(10) ?
C30 C30 . 2 1.672(15) ?
C30 C302 . 2 1.42(2) ?
C30 H302b . 2 .672(11) ?
N30 C301 . . 1.631(13) ?
N30 C302 . . 1.160(11) ?
N30 C301 . 2 1.631(13) ?
N30 C302 . 2 1.161(11) ?
C301 H301a . . 1.043(11) ?
C301 H301b . . .891(12) ?
C301 H301c . . .895(12) ?
C301 C302 . 2 .98(2) ?
C301 H302a . 2 1.064(12) ?
C301 H302c . 2 .945(12) ?
C302 H302a . . .867(14) ?
C302 H302b . . 1.011(17) ?
C302 H302c . . .850(13) ?
C302 H30 . 2 1.383(16) ?
C302 H301a . 2 .921(12) ?
O40 C40 . . 1.295(13) ?
O40 O40 . 2 1.111(11) ?
O40 O02 . 2 1.921(11) ?
C40 N40 . . 1.375(13) ?
C40 H40 . . .949(11) ?
C40 O02 . 2 .862(13) ?
N40 C401 . . 1.428(14) ?
N40 C402 . . 1.39(2) ?
N40 O02 . 2 1.432(11) ?
C401 H401a . . .963(14) ?
C401 H401b . . .931(13) ?
C401 H401c . . .955(12) ?
C402 H402a . . .993(19) ?
C402 H402b . . 1.067(18) ?
C402 H402c . . .926(18) ?
O50 C50 . . 1.74(3) ?
O50 O50 . '2 455' 1.48(2) ?
C50 N50 . . 1.34(3) ?
C50 C502 . . 1.98(5) ?
C50 H50 . . .93(2) ?
C50 C50 . '2 455' 1.36(3) ?
C50 N50 . '2 455' 1.66(3) ?
C50 C502 . '2 455' 1.76(5) ?
N50 C501 . . 1.23(3) ?
N50 C502 . . 1.07(5) ?
N50 H50 . '2 455' 1.442(18) ?
C501 C502 . . 1.99(5) ?
C501 H501a . . .981(16) ?
C501 H501b . . 1.10(2) ?
C501 H501c . . .967(18) ?
C502 H502a . . .97(5) ?
C502 H502b . . 1.06(5) ?
C502 H502c . . 1.09(3) ?
C502 C502 . '2 455' 1.97(4) ?
C502 H50 . '2 455' 1.42(5) ?
O02 H40 . 2 1.127(8) ?
O03 O04 . . 1.67(4) ?
H1242a H1242'a . . .96420(8) ?
H1242b H1242'c . . .24443(2) ?
H1243a H1243'a . . .90420(9) ?
H1243b H1243'c . . .40538(3) ?
H1244a H1244'a . . .68416(7) ?
H1244b H1244'b . . .68554(6) ?
H1244c H1244'b . . .93737(8) ?
H1244c H1244'c . . .80420(8) ?
H10 H10' . . .85741(7) ?
H30 H302b . 2 .50179(4) ?
H301a H302c . 2 .99798(6) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cs1 Cs2 5.1227(8) . . ?
Cs1 C111 3.785(4) . . ?
Cs1 C112 4.134(4) . . ?
Cs1 O121 4.188(3) . . ?
Cs1 S12 3.7334(11) . . ?
Cs1 S14 4.0163(12) . 8 ?
Cs1 C211 4.268(4) . . ?
Cs1 C241 4.049(4) . . ?
Cs1 C242 4.258(4) . . ?
Cs1 C30 3.681(14) . . ?
Cs1 C30 4.095(13) . 2 ?
Cs1 C40 3.570(11) . 2 ?
Cs1 N40 4.263(7) . 2 ?
Cs1 C402 3.975(18) . . ?
Cs1 C402 4.004(19) . 2 ?
Cs1 H121 3.6934(4) . . ?
Cs1 H211 3.6783(4) . . ?
Cs1 H241 3.6190(4) . . ?
Cs1 H30 3.8761(5) . . ?
Cs1 H302b 3.9391(5) . 2 ?
Cs1 H40 3.9040(6) . 2 ?
Cs1 H402a 3.1289(4) . 2 ?
Cs1 H402a 3.3772(4) . . ?
Cs1 H402c 3.6199(4) . . ?
Cs2 C121 4.175(4) . 2 ?
Cs2 C131 4.293(4) . 2 ?
Cs2 S13 3.7922(15) . 2 ?
Cs2 C1442 3.538(5) . 7 ?
Cs2 C221 4.130(4) . . ?
Cs2 O231 3.837(3) . . ?
Cs2 S23 4.2767(13) . . ?
Cs2 C2442 3.814(6) . '7 554' ?
Cs2 H121 3.7294(7) . 2 ?
Cs2 H131 3.3755(8) . 2 ?
Cs2 H1442a 3.4286(7) . 7 ?
Cs2 H1442b 3.2667(8) . 7 ?
Cs2 H1442c 3.2834(7) . 7 ?
Cs2 H211 3.8871(7) . . ?
Cs2 H231 3.4606(7) . . ?
Cs2 H2442a 4.0475(7) . '7 554' ?
Cs2 H2442b 3.4030(7) . '7 554' ?
Cs2 H2442c 3.3691(7) . '7 554' ?
Cs2 H40 3.7283(7) . 2 ?
Cs2 H401b 3.1170(8) . 2 ?
O111 C112 2.395(5) . . ?
O111 C116 2.397(5) . . ?
O111 S11 3.035(3) . . ?
O111 O121 2.598(4) . . ?
O111 S12 3.051(3) . . ?
O111 O141 2.762(4) . . ?
O111 H121 1.661(3) . . ?
O111 H141 1.797(3) . . ?
C111 C113 2.416(5) . . ?
C111 C114 2.854(5) . . ?
C111 C115 2.433(5) . . ?
C111 S11 2.773(4) . . ?
C111 S12 2.779(4) . . ?
C111 H121 2.403(4) . . ?
C111 H141 2.629(4) . . ?
C112 C114 2.436(5) . . ?
C112 C115 2.753(5) . . ?
C112 C116 2.397(5) . . ?
C112 C126 2.756(5) . . ?
C112 H113 2.033(4) . . ?
C113 C1141 2.540(6) . . ?
C113 C1142 2.995(6) . . ?
C113 C115 2.353(6) . . ?
C113 C116 2.749(5) . . ?
C113 S12 2.731(4) . . ?
C114 C1142 2.509(6) . . ?
C114 C1143 2.534(6) . . ?
C114 C1144 2.476(6) . . ?
C114 C116 2.440(5) . . ?
C114 H113 2.037(4) . . ?
C114 H1142c 2.700(4) . . ?
C114 H1144b 2.664(4) . . ?
C114 H1144c 2.663(4) . . ?
C114 H115 2.035(4) . . ?
C1141 C115 2.561(6) . . ?
C1141 H113 2.676(4) . . ?
C1141 H1142a 2.066(4) . . ?
C1141 H1142b 2.063(4) . . ?
C1141 H1142c 2.067(4) . . ?
C1141 H1143a 2.074(4) . . ?
C1141 H1143b 2.075(4) . . ?
C1141 H1143c 2.074(4) . . ?
C1141 H1144a 2.069(4) . . ?
C1141 H1144b 2.069(4) . . ?
C1141 H1144c 2.067(4) . . ?
C1142 C1143 2.478(7) . . ?
C1142 C1144 2.493(7) . . ?
C1142 H1143a 2.657(5) . . ?
C1142 H1143b 2.691(5) . . ?
C1142 H1144a 2.683(5) . . ?
C1142 H1144c 2.687(5) . . ?
C1143 C1144 2.491(6) . . ?
C1143 C115 2.877(6) . . ?
C1143 H1142a 2.639(5) . . ?
C1143 H1142c 2.683(5) . . ?
C1143 H1144a 2.657(5) . . ?
C1143 H1144b 2.682(5) . . ?
C1143 H115 2.487(5) . . ?
C1144 H1142b 2.678(5) . . ?
C1144 H1143a 2.690(5) . . ?
C1144 H1143c 2.674(5) . . ?
C115 S11 2.745(4) . . ?
C116 C142 2.746(5) . . ?
C116 H115 2.042(4) . . ?
S11 O141 3.027(3) . . ?
S11 C141 2.770(4) . . ?
S11 C143 2.746(4) . . ?
O121 C122 2.375(5) . . ?
O121 C126 2.386(5) . . ?
O121 S12 3.031(3) . . ?
O121 O131 2.775(5) . . ?
O121 S13 2.994(3) . . ?
O121 H402c 2.501(3) . . ?
C121 C123 2.422(6) . . ?
C121 C124 2.852(6) . . ?
C121 C125 2.427(6) . . ?
C121 S12 2.761(4) . . ?
C121 S13 2.765(4) . . ?
C121 H121 1.884(4) . . ?
C122 C124 2.437(6) . . ?
C122 C125 2.761(6) . . ?
C122 C126 2.396(5) . . ?
C122 C136 2.809(6) . . ?
C122 H123 2.029(4) . . ?
C123 C1241 2.561(7) . . ?
C123 C1244 2.973(12) . . ?
C123 C1244' 2.894(13) . . ?
C123 C125 2.372(6) . . ?
C123 C126 2.755(6) . . ?
C123 S13 2.740(4) . . ?
C123 H1244c 2.677(4) . . ?
C124 C1242 2.441(17) . . ?
C124 C1243 2.507(11) . . ?
C124 C1244 2.502(12) . . ?
C124 C1242' 2.531(11) . . ?
C124 C1243' 2.556(15) . . ?
C124 C1244' 2.478(13) . . ?
C124 C126 2.440(6) . . ?
C124 H123 2.039(4) . . ?
C124 H1242b 2.660(4) . . ?
C124 H1242c 2.655(5) . . ?
C124 H1242'c 2.692(5) . . ?
C124 H1243b 2.676(4) . . ?
C124 H1243c 2.697(4) . . ?
C124 H1244b 2.672(4) . . ?
C124 H1244'b 2.694(4) . . ?
C124 H1244'c 2.699(4) . . ?
C124 H125 2.041(4) . . ?
C1241 C125 2.564(6) . . ?
C1241 H123 2.699(5) . . ?
C1241 H1242a 2.050(6) . . ?
C1241 H1242b 2.035(6) . . ?
C1241 H1242c 2.039(6) . . ?
C1241 H1242'a 2.110(5) . . ?
C1241 H1242'b 2.096(5) . . ?
C1241 H1242'c 2.099(6) . . ?
C1241 H1243a 2.117(5) . . ?
C1241 H1243b 2.107(5) . . ?
C1241 H1243c 2.105(5) . . ?
C1241 H1243'a 2.033(5) . . ?
C1241 H1243'b 2.022(6) . . ?
C1241 H1243'c 2.024(5) . . ?
C1241 H1244a 2.162(5) . . ?
C1241 H1244b 2.151(6) . . ?
C1241 H1244c 2.148(6) . . ?
C1241 H1244'a 1.995(5) . . ?
C1241 H1244'b 1.983(6) . . ?
C1241 H1244'c 1.980(5) . . ?
C1242 C1243 2.42(2) . . ?
C1242 C1244 2.74(2) . . ?
C1242 C1244' 2.43(2) . . ?
C1242 H1242'b 1.87(2) . . ?
C1242 H1243a 2.651(18) . . ?
C1242 H1243b 2.63(2) . . ?
C1242 H1243'a 2.031(17) . . ?
C1242 H1243'b 1.72(2) . . ?
C1242 H1243'c 2.67(2) . . ?
C1242 H1244'a 2.606(16) . . ?
C1242 H1244'c 2.679(18) . . ?
C1243 C1244 2.173(19) . . ?
C1243 C1242' 2.937(15) . . ?
C1243 C1244' 2.375(19) . . ?
C1243 C125 2.922(10) . . ?
C1243 H1242a 2.666(12) . . ?
C1243 H1242c 2.614(13) . . ?
C1243 H1243'b 1.744(13) . . ?
C1243 H1244a 2.472(11) . . ?
C1243 H1244b 2.323(13) . . ?
C1243 H1244'a 2.551(11) . . ?
C1243 H1244'b 2.508(12) . . ?
C1243 H125 2.621(10) . . ?
C1244 C1242' 2.472(18) . . ?
C1244 C1243' 2.56(2) . . ?
C1244 H1242'a 2.672(15) . . ?
C1244 H1242'b 2.567(14) . . ?
C1244 H1243a 2.424(14) . . ?
C1244 H1243c 2.185(14) . . ?
C1242' C1243' 2.462(17) . . ?
C1242' C1244' 2.02(2) . . ?
C1242' H1242c 1.869(11) . . ?
C1242' H1243'a 2.661(11) . . ?
C1242' H1243'b 2.647(11) . . ?
C1242' H1244c 2.618(11) . . ?
C1242' H1244'a 2.257(11) . . ?
C1242' H1244'c 1.959(11) . . ?
C1243' C1244' 2.58(2) . . ?
C1243' C125 2.921(14) . . ?
C1243' H1242a 1.958(14) . . ?
C1243' H1242b 2.697(14) . . ?
C1243' H1242c 1.791(16) . . ?
C1243' H1242'a 2.584(14) . . ?
C1243' H1242'c 2.643(14) . . ?
C1243' H1243c 1.877(18) . . ?
C1243' H1244'a 2.676(15) . . ?
C1243' H125 2.535(13) . . ?
C1244' H123 2.567(13) . . ?
C1244' H1242a 2.647(18) . . ?
C1244' H1242'a 2.228(18) . . ?
C1244' H1242'b 2.063(16) . . ?
C1244' H1243a 2.592(15) . . ?
C1244' H1243c 2.567(14) . . ?
C1244' H1244b 1.516(16) . . ?
C125 S12 2.736(4) . . ?
C125 H1243b 2.622(4) . . ?
C126 H121 2.509(4) . . ?
C126 H125 2.047(4) . . ?
S12 H113 2.7947(10) . . ?
S12 H121 2.6749(10) . . ?
O131 C132 2.379(5) . . ?
O131 C136 2.366(6) . . ?
O131 S13 3.009(4) . . ?
O131 O141 2.646(5) . . ?
O131 S14 3.021(4) . . ?
O131 H141 2.698(4) . . ?
C131 C133 2.419(6) . . ?
C131 C134 2.829(6) . . ?
C131 C135 2.412(6) . . ?
C131 S13 2.776(4) . . ?
C131 S14 2.765(4) . . ?
C131 H131 2.195(4) . . ?
C132 C134 2.434(6) . . ?
C132 C135 2.758(6) . . ?
C132 C136 2.400(6) . . ?
C132 C146 2.791(5) . . ?
C132 H133 2.040(4) . . ?
C133 C1341 2.542(7) . . ?
C133 C135 2.374(6) . . ?
C133 C136 2.766(6) . . ?
C133 S14 2.740(4) . . ?
C133 H1344c 2.670(4) . . ?
C134 C1342 2.482(9) . . ?
C134 C1343 2.538(7) . . ?
C134 C1344 2.494(10) . . ?
C134 C136 2.429(6) . . ?
C134 H133 2.048(4) . . ?
C134 H1344b 2.650(4) . . ?
C134 H1344c 2.650(4) . . ?
C134 H135 2.039(4) . . ?
C1341 C135 2.559(7) . . ?
C1341 H133 2.687(5) . . ?
C1341 H1342a 2.119(6) . . ?
C1341 H1342b 2.118(5) . . ?
C1341 H1342c 2.116(6) . . ?
C1341 H1343a 2.067(5) . . ?
C1341 H1343b 2.064(6) . . ?
C1341 H1343c 2.050(5) . . ?
C1341 H1344a 2.053(6) . . ?
C1341 H1344b 2.036(6) . . ?
C1341 H1344c 2.052(6) . . ?
C1342 C1343 2.461(9) . . ?
C1342 C1344 2.489(14) . . ?
C1342 H1343a 2.644(8) . . ?
C1342 H1343b 2.648(7) . . ?
C1342 H1344a 2.678(9) . . ?
C1342 H1344c 2.676(10) . . ?
C1343 C1344 2.462(12) . . ?
C1343 C135 2.874(7) . . ?
C1343 H1342a 2.687(6) . . ?
C1343 H1344a 2.645(6) . . ?
C1343 H1344b 2.655(7) . . ?
C1343 H135 2.485(6) . . ?
C1344 H1343a 2.668(10) . . ?
C1344 H1343c 2.657(10) . . ?
C135 S13 2.738(5) . . ?
C136 H135 2.036(4) . . ?
O141 C142 2.392(5) . . ?
O141 C146 2.397(5) . . ?
O141 S14 3.027(3) . . ?
O141 H131 1.743(3) . . ?
O141 H301b 2.623(3) . '8 554' ?
O141 H301c 2.505(3) . '7 554' ?
O141 H302a 2.669(3) . '8 554' ?
C141 C143 2.419(5) . . ?
C141 C144 2.841(6) . . ?
C141 C145 2.412(6) . . ?
C141 S14 2.777(4) . . ?
C141 H141 2.039(4) . . ?
C142 C144 2.448(6) . . ?
C142 C145 2.760(6) . . ?
C142 C146 2.409(5) . . ?
C142 H143 2.046(4) . . ?
C143 C1441 2.567(6) . . ?
C143 C1444 2.875(6) . . ?
C143 C145 2.369(6) . . ?
C143 C146 2.771(5) . . ?
C144 C1442 2.486(6) . . ?
C144 C1443 2.511(6) . . ?
C144 C1444 2.553(6) . . ?
C144 C146 2.444(6) . . ?
C144 H143 2.050(4) . . ?
C144 H1442b 2.672(4) . . ?
C144 H1442c 2.673(4) . . ?
C144 H1443b 2.699(4) . . ?
C144 H145 2.034(4) . . ?
C1441 C145 2.551(6) . . ?
C1441 H1442a 2.074(5) . . ?
C1441 H1442b 2.066(5) . . ?
C1441 H1442c 2.066(4) . . ?
C1441 H1443a 2.075(5) . . ?
C1441 H1443b 2.067(4) . . ?
C1441 H1443c 2.068(5) . . ?
C1441 H1444a 2.084(4) . . ?
C1441 H1444b 2.078(4) . . ?
C1441 H1444c 2.077(4) . . ?
C1441 H145 2.688(4) . . ?
C1442 C1443 2.491(7) . . ?
C1442 C1444 2.498(7) . . ?
C1442 H1443a 2.695(5) . . ?
C1442 H1443b 2.676(5) . . ?
C1442 H1444a 2.690(5) . . ?
C1442 H1444c 2.692(5) . . ?
C1443 C1444 2.480(7) . . ?
C1443 H1442a 2.685(5) . . ?
C1443 H1442c 2.678(5) . . ?
C1443 H1444a 2.656(5) . . ?
C1443 H1444b 2.669(5) . . ?
C1444 H143 2.478(5) . . ?
C1444 H1442a 2.673(5) . . ?
C1444 H1443a 2.650(5) . . ?
C1444 H1443c 2.683(5) . . ?
C145 S14 2.757(4) . . ?
C146 H145 2.034(4) . . ?
O211 C212 2.411(4) . . ?
O211 C216 2.380(5) . . ?
O211 S21 3.030(3) . . ?
O211 O221 2.902(4) . . ?
O211 S22 3.036(3) . . ?
O211 O02 2.976(8) . . ?
C211 C213 2.429(5) . . ?
C211 C214 2.841(5) . . ?
C211 C215 2.414(5) . . ?
C211 S21 2.789(4) . . ?
C211 S22 2.765(4) . . ?
C211 H211 1.830(4) . . ?
C212 C214 2.433(5) . . ?
C212 C215 2.757(5) . . ?
C212 C216 2.402(5) . . ?
C212 C226 2.736(5) . . ?
C212 H211 2.420(4) . . ?
C212 H213 2.041(4) . . ?
C213 C2141 2.536(6) . . ?
C213 C215 2.369(6) . . ?
C213 C216 2.769(5) . . ?
C213 S22 2.752(4) . . ?
C214 C2142 2.516(6) . . ?
C214 C2143 2.485(6) . . ?
C214 C2144 2.535(6) . . ?
C214 C216 2.445(5) . . ?
C214 H213 2.037(4) . . ?
C214 H2143b 2.663(4) . . ?
C214 H2143c 2.659(4) . . ?
C214 H215 2.041(4) . . ?
C2141 C215 2.580(6) . . ?
C2141 H213 2.680(4) . . ?
C2141 H2142a 2.070(4) . . ?
C2141 H2142b 2.064(4) . . ?
C2141 H2142c 2.067(4) . . ?
C2141 H2143a 2.064(4) . . ?
C2141 H2143b 2.063(4) . . ?
C2141 H2143c 2.057(4) . . ?
C2141 H2144a 2.067(4) . . ?
C2141 H2144b 2.064(4) . . ?
C2141 H2144c 2.067(4) . . ?
C2142 C2143 2.505(7) . . ?
C2142 C2144 2.484(7) . . ?
C2142 H2143a 2.689(5) . . ?
C2142 H2143c 2.680(5) . . ?
C2142 H2144a 2.668(5) . . ?
C2142 H2144b 2.691(5) . . ?
C2143 C2144 2.474(7) . . ?
C2143 H2142b 2.687(5) . . ?
C2143 H2144a 2.668(5) . . ?
C2143 H2144c 2.651(5) . . ?
C2144 C215 2.875(6) . . ?
C2144 H2142a 2.650(5) . . ?
C2144 H2142c 2.686(5) . . ?
C2144 H2143a 2.653(5) . . ?
C2144 H2143b 2.675(5) . . ?
C2144 H215 2.485(4) . . ?
C215 S21 2.741(4) . . ?
C216 C242 2.739(5) . . ?
C216 H215 2.035(4) . . ?
S21 O241 3.011(3) . . ?
S21 C241 2.783(4) . . ?
S21 C243 2.745(4) . . ?
O221 C222 2.415(5) . . ?
O221 C226 2.372(5) . . ?
O221 S22 2.966(3) . . ?
O221 O231 2.488(4) . . ?
O221 S23 3.062(3) . . ?
O221 H211 2.195(3) . . ?
O221 H231 1.700(3) . . ?
O221 H402b 2.585(3) . 2 ?
C221 C223 2.432(5) . . ?
C221 C224 2.851(5) . . ?
C221 C225 2.424(5) . . ?
C221 S22 2.749(4) . . ?
C221 S23 2.768(4) . . ?
C221 H231 2.568(4) . . ?
C222 C224 2.446(6) . . ?
C222 C225 2.767(6) . . ?
C222 C226 2.398(6) . . ?
C222 C236 2.836(6) . . ?
C222 H223 2.046(4) . . ?
C223 C2241 2.566(6) . . ?
C223 C2243 2.862(8) . . ?
C223 C225 2.370(6) . . ?
C223 C226 2.757(6) . . ?
C223 S23 2.750(4) . . ?
C224 C2242 2.503(8) . . ?
C224 C2243 2.514(8) . . ?
C224 C2244 2.486(7) . . ?
C224 C226 2.439(6) . . ?
C224 H223 2.029(4) . . ?
C224 H2242b 2.691(4) . . ?
C224 H2242c 2.692(4) . . ?
C224 H2244b 2.672(4) . . ?
C224 H2244c 2.668(4) . . ?
C224 H225 2.035(4) . . ?
C2241 C225 2.553(6) . . ?
C2241 H2242a 2.071(4) . . ?
C2241 H2242b 2.067(5) . . ?
C2241 H2242c 2.071(5) . . ?
C2241 H2243a 2.042(4) . . ?
C2241 H2243b 2.040(4) . . ?
C2241 H2243c 2.037(4) . . ?
C2241 H2244a 2.050(4) . . ?
C2241 H2244b 2.050(4) . . ?
C2241 H2244c 2.049(4) . . ?
C2241 H225 2.683(4) . . ?
C2242 C2243 2.417(12) . . ?
C2242 C2244 2.430(11) . . ?
C2242 H2243a 2.627(7) . . ?
C2242 H2243c 2.630(8) . . ?
C2242 H2244a 2.634(7) . . ?
C2242 H2244b 2.612(8) . . ?
C2243 C2244 2.479(10) . . ?
C2243 H223 2.472(7) . . ?
C2243 H2242a 2.597(10) . . ?
C2243 H2242b 2.614(10) . . ?
C2243 H2244a 2.650(7) . . ?
C2244 H2242a 2.638(8) . . ?
C2244 H2242c 2.623(8) . . ?
C2244 H2243a 2.647(7) . . ?
C2244 H2243b 2.691(7) . . ?
C225 S22 2.746(4) . . ?
C226 H225 2.044(4) . . ?
S22 H211 2.5242(10) . . ?
O231 C232 2.380(5) . . ?
O231 C236 2.395(5) . . ?
O231 S23 3.063(3) . . ?
O231 O241 2.595(4) . . ?
O231 S24 3.034(3) . . ?
C231 C233 2.439(6) . . ?
C231 C234 2.875(6) . . ?
C231 C235 2.444(6) . . ?
C231 S23 2.778(4) . . ?
C231 S24 2.778(4) . . ?
C231 H231 1.774(4) . . ?
C231 H241 2.639(4) . . ?
C232 C234 2.448(6) . . ?
C232 C235 2.759(6) . . ?
C232 C236 2.396(6) . . ?
C232 C246 2.817(5) . . ?
C232 H233 2.043(4) . . ?
C233 C2341 2.549(6) . . ?
C233 C235 2.368(6) . . ?
C233 C236 2.761(6) . . ?
C233 S24 2.720(4) . . ?
C234 C2342 2.498(7) . . ?
C234 C2343 2.511(7) . . ?
C234 C2344 2.538(7) . . ?
C234 C236 2.443(6) . . ?
C234 H233 2.052(4) . . ?
C234 H2342b 2.696(4) . . ?
C234 H2342c 2.697(4) . . ?
C234 H235 2.035(4) . . ?
C2341 C235 2.575(6) . . ?
C2341 H233 2.684(4) . . ?
C2341 H2342a 2.087(5) . . ?
C2341 H2342b 2.090(4) . . ?
C2341 H2342c 2.085(5) . . ?
C2341 H2343a 2.067(4) . . ?
C2341 H2343b 2.065(5) . . ?
C2341 H2343c 2.071(5) . . ?
C2341 H2344a 2.065(4) . . ?
C2341 H2344b 2.062(5) . . ?
C2341 H2344c 2.062(4) . . ?
C2342 C2343 2.482(8) . . ?
C2342 C2344 2.490(8) . . ?
C2342 H2343a 2.676(6) . . ?
C2342 H2343c 2.674(6) . . ?
C2342 H2344a 2.668(6) . . ?
C2342 H2344b 2.672(6) . . ?
C2343 C2344 2.453(8) . . ?
C2343 H2342a 2.676(6) . . ?
C2343 H2342b 2.691(6) . . ?
C2343 H2344a 2.633(6) . . ?
C2343 H2344c 2.664(6) . . ?
C2344 C235 2.894(7) . . ?
C2344 H2342a 2.673(5) . . ?
C2344 H2343a 2.626(5) . . ?
C2344 H2343b 2.663(6) . . ?
C2344 H235 2.514(5) . . ?
C235 S23 2.720(4) . . ?
C236 H231 2.419(4) . . ?
C236 H235 2.037(4) . . ?
S23 H231 2.6467(11) . . ?
S23 H235 2.7787(11) . . ?
O241 C242 2.375(5) . . ?
O241 C246 2.404(5) . . ?
O241 S24 3.039(3) . . ?
C241 C243 2.418(5) . . ?
C241 C244 2.838(6) . . ?
C241 C245 2.410(6) . . ?
C241 S24 2.763(4) . . ?
C241 H241 2.059(4) . . ?
C242 C244 2.439(6) . . ?
C242 C245 2.758(6) . . ?
C242 C246 2.407(5) . . ?
C242 H243 2.045(4) . . ?
C243 C2441 2.560(6) . . ?
C243 C2443 2.856(7) . . ?
C243 C245 2.365(6) . . ?
C243 C246 2.762(5) . . ?
C244 C2442 2.499(7) . . ?
C244 C2443 2.539(7) . . ?
C244 C2444 2.505(7) . . ?
C244 C246 2.437(6) . . ?
C244 H243 2.044(4) . . ?
C244 H2442b 2.684(4) . . ?
C244 H2442c 2.682(4) . . ?
C244 H2444b 2.695(4) . . ?
C244 H2444c 2.697(4) . . ?
C244 H245 2.040(4) . . ?
C2441 C245 2.551(6) . . ?
C2441 H2442a 2.085(5) . . ?
C2441 H2442b 2.083(5) . . ?
C2441 H2442c 2.084(5) . . ?
C2441 H2443a 2.078(5) . . ?
C2441 H2443b 2.076(5) . . ?
C2441 H2443c 2.076(5) . . ?
C2441 H2444a 2.063(5) . . ?
C2441 H2444b 2.062(5) . . ?
C2441 H2444c 2.061(5) . . ?
C2441 H245 2.691(5) . . ?
C2442 C2443 2.499(8) . . ?
C2442 C2444 2.472(8) . . ?
C2442 H2443a 2.683(6) . . ?
C2442 H2443c 2.689(6) . . ?
C2442 H2444a 2.667(6) . . ?
C2442 H2444b 2.652(6) . . ?
C2443 C2444 2.489(8) . . ?
C2443 H243 2.453(6) . . ?
C2443 H2442a 2.689(6) . . ?
C2443 H2444a 2.655(6) . . ?
C2443 H2444c 2.694(6) . . ?
C2444 H2442a 2.677(6) . . ?
C2444 H2442c 2.669(6) . . ?
C2444 H2443a 2.669(5) . . ?
C245 S24 2.745(4) . . ?
C246 H245 2.032(4) . . ?
S24 H233 2.7849(11) . . ?
O10 N10 2.294(11) . . ?
O10 C102 2.791(17) . . ?
O10 O03 2.74(2) . . ?
O10 H1244b 2.694(13) . . ?
O10 H10 2.014(11) . . ?
O10 H10' 1.641(11) . . ?
O10 H102c 2.578(14) . . ?
O10' N10 2.270(15) . . ?
O10' C102 2.69(2) . . ?
O10' C501 2.83(2) . '2 455' ?
O10' H1244b 2.64(2) . . ?
O10' H10 2.01(2) . . ?
O10' H10' 2.26(2) . . ?
O10' H102c 2.32(2) . . ?
O10' H501a 2.076(17) . '2 455' ?
C10 C101 2.313(10) . . ?
C10 C102 2.354(17) . . ?
C10 H101b 2.586(10) . . ?
C10 H101c 2.560(9) . . ?
C10 H102c 2.507(12) . . ?
N10 H10 1.925(5) . . ?
N10 H10' 2.003(5) . . ?
N10 H101a 1.962(4) . . ?
N10 H101b 1.960(5) . . ?
N10 H101c 1.957(4) . . ?
N10 H102a 1.950(5) . . ?
N10 H102b 1.949(5) . . ?
N10 H102c 1.965(5) . . ?
C101 C102 2.414(14) . . ?
C101 H10 2.479(6) . . ?
C101 H10' 2.617(6) . . ?
C101 H102a 2.667(6) . . ?
C101 H102b 2.542(6) . . ?
C102 H101a 2.427(13) . . ?
O20 N20 2.255(7) . . ?
O20 C202 2.788(10) . . ?
O20 O03 2.813(19) . 3 ?
O20 H20 1.914(6) . . ?
O20 H202b 2.433(7) . . ?
C20 C201 2.362(9) . . ?
C20 C202 2.369(10) . . ?
C20 H201a 2.428(7) . . ?
C20 H202b 2.474(7) . . ?
N20 H20 1.970(4) . . ?
N20 H201a 2.003(4) . . ?
N20 H201b 2.007(4) . . ?
N20 H201c 2.004(4) . . ?
N20 H202a 1.949(4) . . ?
N20 H202b 1.949(4) . . ?
N20 H202c 1.956(4) . . ?
C201 C202 2.431(10) . . ?
C201 H20 2.490(6) . . ?
C201 H202a 2.691(6) . . ?
C201 H202c 2.624(6) . . ?
C202 H201b 2.632(8) . . ?
O30 N30 2.248(10) . . ?
O30 C302 2.710(18) . 2 ?
O30 C302 2.710(18) . . ?
O30 O01 2.782(8) . . ?
O30 O01 2.782(8) . 2 ?
O30 H30 2.193(4) . 2 ?
O30 H30 2.193(4) . . ?
O30 H302b 2.010(5) . 2 ?
O30 H302b 2.010(5) . . ?
C30 C301 2.381(18) . . ?
C30 C302 2.401(18) . . ?
C30 O01 2.916(15) . . ?
C30 H30 2.637(10) . 2 ?
C30 H301a 2.113(12) . . ?
C30 H302a 1.924(13) . 2 ?
C30 H302b 2.231(10) . . ?
C30 H302c 1.971(13) . 2 ?
N30 H30 2.050(3) . . ?
N30 H30 2.050(3) . 2 ?
N30 H301a 2.064(2) . . ?
N30 H301a 2.064(2) . 2 ?
N30 H301b 2.069(5) . 2 ?
N30 H301b 2.070(5) . . ?
N30 H301c 2.110(6) . . ?
N30 H301c 2.110(6) . 2 ?
N30 H302a 1.561(3) . 2 ?
N30 H302a 1.561(3) . . ?
N30 H302b 1.568(3) . . ?
N30 H302b 1.568(3) . 2 ?
N30 H302c 1.577(2) . 2 ?
N30 H302c 1.575(2) . . ?
C301 C301 2.258(16) . 2 ?
C301 C302 2.463(17) . . ?
C301 C40 2.854(15) . 8 ?
C301 H30 2.301(12) . . ?
C301 H301b 2.480(11) . 2 ?
C301 H301c 2.336(11) . 2 ?
C301 H302a 2.478(11) . . ?
C301 H302b 1.978(12) . 2 ?
C301 H302c 2.651(11) . . ?
C301 H40 2.260(12) . 8 ?
C301 H401b 2.293(11) . 8 ?
C302 C302 2.283(16) . 2 ?
C302 H301b 1.602(16) . 2 ?
C302 H301c 1.595(17) . 2 ?
C302 H302a 2.509(11) . 2 ?
C302 H302b 2.690(12) . 2 ?
C302 H302c 2.553(11) . 2 ?
O40 C40 2.210(13) . 2 ?
O40 N40 2.298(11) . . ?
O40 C402 2.32(2) . . ?
O40 O02 2.830(11) . . ?
O40 H40 1.940(8) . . ?
O40 H40 2.524(8) . 2 ?
O40 H402a 1.813(8) . . ?
O40 H402c 2.619(10) . . ?
C40 C401 2.397(16) . . ?
C40 C402 2.15(2) . . ?
C40 H301c 2.437(10) . '8 554' ?
C40 H401b 2.379(10) . . ?
C40 H402a 2.111(10) . . ?
C40 H402c 2.657(12) . . ?
N40 H40 2.044(7) . . ?
N40 H401a 1.908(7) . . ?
N40 H401b 1.905(7) . . ?
N40 H401c 1.973(8) . . ?
N40 H402a 1.962(7) . . ?
N40 H402b 1.876(7) . . ?
N40 H402c 1.962(7) . . ?
C401 C402 2.65(2) . . ?
C401 O02 2.183(15) . 2 ?
C401 H40 2.581(12) . . ?
C402 O01 2.43(2) . 2 ?
C402 O02 2.33(2) . 2 ?
O50 C50 2.25(3) . '2 455' ?
O50 N50 2.66(3) . . ?
O50 N50 2.83(3) . '2 455' ?
O50 H50 2.132(17) . . ?
O50 H501b 2.664(18) . . ?
C50 C501 2.74(3) . '2 455' ?
C50 C501 2.33(3) . . ?
C50 O03 2.32(3) . . ?
C50 O04 2.63(4) . . ?
C50 H50 1.89(2) . '2 455' ?
C50 H501b 2.49(2) . . ?
C50 H501c 2.69(2) . . ?
C50 H502a 2.31(2) . . ?
C50 H502a 1.72(2) . '2 455' ?
C50 H502b 2.68(2) . '2 455' ?
C50 H502b 2.58(2) . . ?
C50 H502c 2.52(2) . '2 455' ?
N50 N50 2.39(3) . '2 455' ?
N50 C502 2.24(4) . '2 455' ?
N50 O04 2.92(3) . . ?
N50 H50 2.14(2) . . ?
N50 H501a 1.86(2) . . ?
N50 H501b 1.86(2) . . ?
N50 H501c 1.835(18) . . ?
N50 H502a 1.80(2) . '2 455' ?
N50 H502a 1.89(2) . . ?
N50 H502b 1.78(2) . . ?
N50 H502c 1.85(2) . . ?
C501 H50 2.296(18) . '2 455' ?
C501 H502b 2.447(19) . . ?
C501 H502c 2.252(19) . . ?
C502 O03 2.96(5) . '2 455' ?
C502 O04 2.27(5) . '2 455' ?
C502 H50 2.54(4) . . ?
C502 H501a 2.22(4) . . ?
C502 H501c 2.57(5) . . ?
C502 H502a 1.66(3) . '2 455' ?
C502 H502b 2.05(4) . '2 455' ?
O01 H402a 1.912(8) . 2 ?
O01 H402b 2.447(8) . 2 ?
O01 H402c 2.608(8) . 2 ?
O02 H211 2.643(8) . . ?
O02 H301c 2.660(8) . '7 554' ?
O02 H401b 2.256(8) . 2 ?
O02 H401c 2.382(8) . 2 ?
O02 H402a 2.300(8) . 2 ?
O03 H50 2.02(2) . . ?
O03 H502a 2.525(18) . '2 455' ?
O04 H50 2.27(3) . . ?
O04 H502a 1.62(3) . '2 455' ?
O04 H502b 2.68(3) . . ?
O04 H502c 2.03(3) . '2 455' ?
H113 H1142b 2.17236(16) . . ?
H1142a H1142b 1.55125(11) . . ?
H1142a H1142c 1.55112(10) . . ?
H1142b H1142c 1.55124(10) . . ?
H1142c H2144b 2.31792(17) . . ?
H1143a H1143b 1.55082(10) . . ?
H1143a H1143c 1.55115(9) . . ?
H1143b H1143c 1.55140(13) . . ?
H1143b H115 2.37136(15) . . ?
H1143b H2142c 2.31191(18) . . ?
H1143c H115 2.15752(12) . . ?
H1144a H1144b 1.55120(9) . . ?
H1144a H1144c 1.55154(11) . . ?
H1144b H1144c 1.55126(18) . . ?
H121 H141 2.3130(2) . . ?
H123 H1244c 2.12051(14) . . ?
H123 H1244'c 2.11873(14) . . ?
H1242a H1242b 1.55109(9) . . ?
H1242a H1242c 1.55130(9) . . ?
H1242a H1242'b 2.25099(14) . . ?
H1242a H1242'c 1.53312(9) . . ?
H1242a H1243'a 1.77590(14) . . ?
H1242a H1243'b 2.06208(16) . . ?
H1242b H1242c 1.55125(13) . . ?
H1242b H1242'a 1.42436(10) . . ?
H1242b H1242'b 1.30887(13) . . ?
H1242c H1242'a 2.22355(12) . . ?
H1242c H1242'c 1.35983(12) . . ?
H1242c H1243'a 2.23793(12) . . ?
H1242c H1243'b 1.25589(10) . . ?
H1242'a H1242'b 1.55138(9) . . ?
H1242'a H1242'c 1.55128(10) . . ?
H1242'a H1244'a 2.0156(2) . . ?
H1242'a H1244'c 2.2746(3) . . ?
H1242'b H1242'c 1.55114(15) . . ?
H1242'b H1244c 2.3294(3) . . ?
H1242'b H1244'c 1.57261(17) . . ?
H1243a H1243b 1.55174(9) . . ?
H1243a H1243c 1.55130(12) . . ?
H1243a H1243'b 2.05922(15) . . ?
H1243a H1243'c 1.21407(7) . . ?
H1243a H1244a 2.36089(18) . . ?
H1243a H1244'a 2.3913(2) . . ?
H1243b H1243c 1.55151(19) . . ?
H1243b H1243'a 1.71116(9) . . ?
H1243b H1243'b 1.31796(12) . . ?
H1243b H125 2.03480(14) . . ?
H1243c H1243'a 2.2725(2) . . ?
H1243c H1243'c 1.22928(16) . . ?
H1243c H1244b 1.89063(15) . . ?
H1243c H1244'b 2.3235(2) . . ?
H1243'a H1243'b 1.55131(10) . . ?
H1243'a H1243'c 1.55131(8) . . ?
H1243'b H1243'c 1.55124(15) . . ?
H1243'b H125 2.23079(13) . . ?
H1243'c H125 2.35009(16) . . ?
H1244a H1244b 1.55135(9) . . ?
H1244a H1244c 1.55140(8) . . ?
H1244a H1244'b 1.11613(7) . . ?
H1244a H1244'c 1.76454(10) . . ?
H1244b H1244c 1.55108(14) . . ?
H1244b H1244'a 2.07385(14) . . ?
H1244b H1244'c 2.18688(18) . . ?
H1244b H10 2.36885(13) . . ?
H1244c H1244'a 1.67323(11) . . ?
H1244'a H1244'b 1.55151(12) . . ?
H1244'a H1244'c 1.55122(8) . . ?
H1244'b H1244'c 1.55137(12) . . ?
H125 H1344c 2.3971(2) . 8 ?
H131 H141 1.90881(17) . . ?
H131 H301b 2.35645(15) . '8 554' ?
H133 H1344c 2.18898(14) . . ?
H1342a H1342b 1.55121(9) . . ?
H1342a H1342c 1.55138(11) . . ?
H1342b H1342c 1.55138(12) . . ?
H1343a H1343b 1.55120(11) . . ?
H1343a H1343c 1.55147(13) . . ?
H1343b H1343c 1.55124(12) . . ?
H1343b H135 2.15654(14) . . ?
H1343c H135 2.34268(15) . . ?
H1344a H1344b 1.55133(13) . . ?
H1344a H1344c 1.55112(9) . . ?
H1344b H1344c 1.55128(12) . . ?
H143 H1444b 2.33244(13) . . ?
H143 H1444c 2.1911(2) . . ?
H1442a H1442b 1.55112(10) . . ?
H1442a H1442c 1.55135(12) . . ?
H1442b H1442c 1.55124(11) . . ?
H1443a H1443b 1.55114(12) . . ?
H1443a H1443c 1.5515(2) . . ?
H1443b H1443c 1.55095(11) . . ?
H1443b H145 2.32957(13) . . ?
H1444a H1444b 1.5516(2) . . ?
H1444a H1444c 1.55117(10) . . ?
H1444b H1444c 1.55097(9) . . ?
H213 H2142b 2.23881(13) . . ?
H2142a H2142b 1.55097(9) . . ?
H2142a H2142c 1.55140(14) . . ?
H2142b H2142c 1.55089(8) . . ?
H2143a H2143b 1.55139(9) . . ?
H2143a H2143c 1.55139(9) . . ?
H2143b H2143c 1.55135(19) . . ?
H2144a H2144b 1.55124(14) . . ?
H2144a H2144c 1.55118(9) . . ?
H2144b H2144c 1.55139(11) . . ?
H2144b H215 2.32139(14) . . ?
H2144c H215 2.19271(18) . . ?
H223 H2243b 2.1868(2) . . ?
H223 H2243c 2.29617(17) . . ?
H2242a H2242b 1.55108(12) . . ?
H2242a H2242c 1.55148(11) . . ?
H2242b H2242c 1.55110(11) . . ?
H2242c H225 2.28361(15) . . ?
H2243a H2243b 1.55109(14) . . ?
H2243a H2243c 1.55109(12) . . ?
H2243b H2243c 1.55127(14) . . ?
H2244a H2244b 1.55161(11) . . ?
H2244a H2244c 1.55134(14) . . ?
H2244b H2244c 1.55140(16) . . ?
H2244b H225 2.3856(2) . . ?
H225 H2343c 2.28456(16) . '7 554' ?
H231 H241 1.99566(11) . . ?
H233 H2343c 2.2999(2) . . ?
H2342a H2342b 1.55128(11) . . ?
H2342a H2342c 1.55124(13) . . ?
H2342b H2342c 1.55111(11) . . ?
H2343a H2343b 1.55140(12) . . ?
H2343a H2343c 1.55124(10) . . ?
H2343b H2343c 1.55119(12) . . ?
H2344a H2344b 1.55123(13) . . ?
H2344a H2344c 1.55132(13) . . ?
H2344b H2344c 1.55125(9) . . ?
H2344b H235 2.24643(15) . . ?
H2344c H235 2.34858(18) . . ?
H243 H2443b 2.29449(17) . . ?
H243 H2443c 2.1861(2) . . ?
H2442a H2442b 1.55163(12) . . ?
H2442a H2442c 1.55147(9) . . ?
H2442b H2442c 1.55136(9) . . ?
H2442c H245 2.3980(2) . . ?
H2442c H401a 2.3755(2) . 8 ?
H2443a H2443b 1.5512(2) . . ?
H2443a H2443c 1.55161(13) . . ?
H2443b H2443c 1.55171(12) . . ?
H2444a H2444b 1.55126(9) . . ?
H2444a H2444c 1.5511(2) . . ?
H2444b H2444c 1.55120(11) . . ?
H2444b H245 2.31823(17) . . ?
H101a H101b 1.55147(18) . . ?
H101a H101c 1.55127(12) . . ?
H101a H102b 2.24663(17) . . ?
H101b H101c 1.55154(14) . . ?
H102a H102b 1.55095(12) . . ?
H102a H102c 1.56540(10) . . ?
H102b H102c 1.55399(10) . . ?
H20 H201a 2.16186(18) . . ?
H201a H201b 1.55097(16) . . ?
H201a H201c 1.54484(14) . . ?
H201b H201c 1.55014(10) . . ?
H202a H202b 1.55122(13) . . ?
H202a H202c 1.55502(10) . . ?
H202b H202c 1.55201(9) . . ?
H30 H301a 1.6292(2) . . ?
H30 H302a 1.7718(2) . 2 ?
H30 H302c 1.90023(16) . 2 ?
H301a H301b 1.55156(9) . . ?
H301a H301c 1.55779(12) . . ?
H301a H302a 1.14125(7) . 2 ?
H301a H302b 1.50191(17) . 2 ?
H301a H401b 2.0894(2) . 8 ?
H301b H301c 1.58715(11) . . ?
H301b H301c 2.2311(2) . 2 ?
H301b H302a 1.94460(12) . 2 ?
H301b H302c 1.00992(13) . 2 ?
H301b H401b 2.20364(18) . 8 ?
H301c H302a 1.08890(14) . 2 ?
H301c H302c 1.82578(13) . 2 ?
H301c H40 1.6419(2) . 8 ?
H301c H401b 2.35886(16) . 8 ?
H302a H302b 1.55263(17) . . ?
H302a H302c 1.55259(11) . . ?
H302b H302c 1.55076(15) . . ?
H40 H401b 2.24022(14) . . ?
H401a H401b 1.55143(9) . . ?
H401a H401c 1.61172(9) . . ?
H401b H401c 1.56270(12) . . ?
H402a H402b 1.68720(14) . . ?
H402a H402c 1.55134(10) . . ?
H402b H402c 1.68711(13) . . ?
H50 H502a 1.63250(18) . '2 455' ?
H50 H502c 1.83291(19) . '2 455' ?
H501a H501b 1.66922(15) . . ?
H501a H501c 1.66929(10) . . ?
H501a H502c 1.98564(14) . . ?
H501b H501c 1.55122(16) . . ?
H502a H502a 1.80699(12) . '2 455' ?
H502a H502b 1.44655(9) . '2 455' ?
H502a H502b 1.44351(12) . . ?
H502a H502c 1.55114(9) . . ?
H502b H502b 1.79666(10) . '2 455' ?
H502b H502c 1.53648(8) . . ?
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
? ? ? ? ? ? ? ? ? ?
