#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/15/7151552.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_7151552
loop_
_publ_author_name
'Asfari, Zouhair'
'Bilyk, Alexander'
'Bond, Cameron'
'Harrowfield, Jack M.'
'Koutsantonis, George A.'
'Lengkeek, Nigel'
'Mocerino, Mauro'
'Skelton, Brian W.'
'Sobolev, Alexandre N.'
'Strano, Simon'
'Vicens, Jacques'
'White, Allan H.'
_publ_section_title
;
 Factors influencing solvent adduct formation by calixarenes in the
 solid state.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              387
_journal_page_last               396
_journal_paper_doi               10.1039/b308214h
_journal_volume                  2
_journal_year                    2004
_chemical_formula_sum            'C51 H70 O5'
_chemical_formula_weight         763.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             02-06-06
_audit_creation_method           Xtal3.6
_cell_angle_alpha                97.231(2)
_cell_angle_beta                 97.264(2)
_cell_angle_gamma                104.726(2)
_cell_formula_units_Z            4
_cell_length_a                   12.5942(11)
_cell_length_b                   18.0596(17)
_cell_length_c                   22.178(2)
_cell_measurement_reflns_used    8912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      1.6
_cell_volume                     4773.4(8)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .074
_diffrn_reflns_av_sigmaI/netI    .15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41719
_diffrn_reflns_theta_full        29.1
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .066
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          .78
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .44
_refine_diff_density_max         .637
_refine_diff_density_min         -.65
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.344
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         11558
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          .13
_refine_ls_R_factor_gt           .073
_refine_ls_shift/su_max          .103
_refine_ls_shift/su_mean         .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .093
_refine_ls_wR_factor_ref         .088
_reflns_d_resolution_high        .729
_reflns_d_resolution_low         17.169
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              -24
_reflns_limit_l_max              29
_reflns_limit_l_min              -29
_reflns_number_gt                11558
_reflns_number_total             22411
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b308214h.txt
_cod_data_source_block           za24
_cod_original_cell_volume        4773.3(8)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7151552
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O111 1.02393(18) .31831(11) .67549(11) .0757(13) Uani ? ? 1.00000 ? ?
C111 .9561(3) .24595(17) .67588(15) .0612(17) Uani ? ? 1.00000 ? ?
C112 .8775(3) .23310(17) .71497(14) .0604(16) Uani ? ? 1.00000 ? ?
C113 .8157(3) .15739(19) .71402(15) .0722(19) Uani ? ? 1.00000 ? ?
C114 .8284(3) .09423(18) .67667(16) .075(2) Uani ? ? 1.00000 ? ?
C1141 .7635(4) .0115(2) .6799(2) .109(3) Uani ? ? 1.00000 ? ?
C1142 .6474(6) .0061(4) .6888(5) .229(6) Uani ? ? 1.00000 ? ?
C1143 .7635(7) -.0448(3) .6236(3) .229(6) Uani ? ? 1.00000 ? ?
C1144 .8208(8) -.0126(3) .7365(3) .213(6) Uani ? ? 1.00000 ? ?
C115 .9066(3) .10916(18) .63766(17) .074(2) Uani ? ? 1.00000 ? ?
C116 .9701(3) .18460(18) .63567(15) .0646(18) Uani ? ? 1.00000 ? ?
C11 .8564(3) .29954(18) .75726(14) .0648(17) Uani ? ? 1.00000 ? ?
O121 .90964(16) .42518(10) .69089(8) .0542(10) Uani ? ? 1.00000 ? ?
C1211 .9650(3) .49379(18) .73502(16) .0716(18) Uani ? ? 1.00000 ? ?
C1212 1.0802(4) .5234(3) .7247(2) .119(3) Uani ? ? 1.00000 ? ?
C121 .7970(2) .39400(15) .69425(12) .0473(13) Uani ? ? 1.00000 ? ?
C122 .7175(3) .42149(16) .66322(12) .0506(14) Uani ? ? 1.00000 ? ?
C123 .6069(3) .39104(18) .66983(14) .0599(16) Uani ? ? 1.00000 ? ?
C124 .5751(3) .33352(19) .70508(14) .0638(17) Uani ? ? 1.00000 ? ?
C1241 .4534(3) .3021(2) .71370(18) .090(2) Uani ? ? 1.00000 ? ?
C1242 .3736(7) .3427(7) .6888(6) .157(8) Uani ? ? .50000 ? ?
C1243 .4524(7) .3119(6) .7845(4) .108(5) Uani ? ? .50000 ? ?
C1244 .4166(8) .2139(5) .6917(4) .122(6) Uani ? ? .50000 ? ?
C1242' .4106(8) .3758(8) .7281(7) .185(9) Uani ? ? .50000 ? ?
C1243' .4328(11) .2529(17) .7536(12) .46(3) Uani ? ? .50000 ? ?
C1244' .3829(8) .2693(10) .6474(6) .218(11) Uani ? ? .50000 ? ?
C125 .6576(3) .30429(19) .73202(14) .0663(17) Uani ? ? 1.00000 ? ?
C126 .7699(3) .33400(17) .72741(13) .0557(15) Uani ? ? 1.00000 ? ?
C12 .7454(3) .47876(16) .61859(13) .0545(15) Uani ? ? 1.00000 ? ?
O131 .92000(16) .44763(12) .56081(9) .0648(11) Uani ? ? 1.00000 ? ?
C131 .8144(3) .41857(16) .52692(13) .0515(15) Uani ? ? 1.00000 ? ?
C132 .7955(3) .37484(17) .46766(13) .0549(15) Uani ? ? 1.00000 ? ?
C133 .6885(3) .35177(18) .43537(13) .0607(16) Uani ? ? 1.00000 ? ?
C134 .5982(3) .36991(17) .45884(14) .0566(16) Uani ? ? 1.00000 ? ?
C1341 .4823(3) .3467(2) .41841(15) .0718(18) Uani ? ? 1.00000 ? ?
C1342 .4523(4) .2622(3) .3882(2) .114(3) Uani ? ? 1.00000 ? ?
C1343 .4859(3) .3983(3) .36728(18) .100(3) Uani ? ? 1.00000 ? ?
C1344 .3937(3) .3605(3) .4550(2) .104(3) Uani ? ? 1.00000 ? ?
C135 .6212(3) .41255(17) .51766(13) .0537(15) Uani ? ? 1.00000 ? ?
C136 .7269(2) .43666(15) .55240(13) .0490(14) Uani ? ? 1.00000 ? ?
C13 .8885(3) .35131(19) .43953(14) .0649(17) Uani ? ? 1.00000 ? ?
O141 1.03970(16) .34271(11) .54431(10) .0650(11) Uani ? ? 1.00000 ? ?
C1411 1.1509(3) .3687(2) .53071(19) .084(2) Uani ? ? 1.00000 ? ?
C1412 1.2140(3) .4362(2) .5780(2) .100(3) Uani ? ? 1.00000 ? ?
C141 .9756(3) .27284(17) .50799(15) .0588(16) Uani ? ? 1.00000 ? ?
C142 .9821(3) .20309(17) .52662(15) .0629(17) Uani ? ? 1.00000 ? ?
C143 .9206(3) .13509(18) .48788(17) .075(2) Uani ? ? 1.00000 ? ?
C144 .8505(3) .13420(19) .43430(16) .077(2) Uani ? ? 1.00000 ? ?
C1441 .7894(4) .0569(2) .39148(19) .106(3) Uani ? ? 1.00000 ? ?
C1442 .7380(7) -.0025(3) .4295(3) .237(5) Uani ? ? 1.00000 ? ?
C1443 .8763(6) .0273(3) .3590(3) .182(5) Uani ? ? 1.00000 ? ?
C1444 .7044(5) .0661(3) .3404(3) .171(4) Uani ? ? 1.00000 ? ?
C145 .8427(3) .20557(19) .41910(15) .0702(18) Uani ? ? 1.00000 ? ?
C146 .9045(3) .27572(17) .45565(14) .0588(16) Uani ? ? 1.00000 ? ?
C14 1.0461(3) .19916(19) .58832(17) .073(2) Uani ? ? 1.00000 ? ?
O211 .61772(18) .54969(11) .94519(9) .0619(11) Uani ? ? 1.00000 ? ?
C211 .5817(2) .60510(16) .91830(13) .0509(14) Uani ? ? 1.00000 ? ?
C212 .5361(2) .65690(16) .95113(13) .0487(14) Uani ? ? 1.00000 ? ?
C213 .4959(3) .70903(17) .92103(14) .0577(16) Uani ? ? 1.00000 ? ?
C214 .4989(3) .71158(18) .85801(14) .0623(17) Uani ? ? 1.00000 ? ?
C2141 .4528(3) .7682(2) .82429(18) .092(2) Uani ? ? 1.00000 ? ?
C2142 .4090(10) .8191(5) .8623(3) .321(9) Uani ? ? 1.00000 ? ?
C2143 .3585(6) .7186(4) .7694(3) .198(5) Uani ? ? 1.00000 ? ?
C2144 .5358(6) .8112(4) .7897(3) .188(5) Uani ? ? 1.00000 ? ?
C215 .5464(3) .65878(18) .82743(13) .0582(16) Uani ? ? 1.00000 ? ?
C216 .5885(2) .60669(16) .85596(12) .0494(14) Uani ? ? 1.00000 ? ?
C21 .5301(2) .65759(17) 1.01938(13) .0546(15) Uani ? ? 1.00000 ? ?
O221 .71004(17) .59959(11) 1.06802(9) .0586(10) Uani ? ? 1.00000 ? ?
C221 .7230(2) .67912(16) 1.08119(12) .0474(14) Uani ? ? 1.00000 ? ?
C2211 .6771(3) .55623(19) 1.11623(17) .075(2) Uani ? ? 1.00000 ? ?
C2212 .7158(4) .4860(2) 1.1089(2) .103(3) Uani ? ? 1.00000 ? ?
C222 .8243(2) .72712(17) 1.11257(12) .0505(14) Uani ? ? 1.00000 ? ?
C223 .8334(3) .80548(18) 1.12695(14) .0610(16) Uani ? ? 1.00000 ? ?
C224 .7471(3) .83789(17) 1.10946(14) .0616(16) Uani ? ? 1.00000 ? ?
C2241 .7589(3) .9244(2) 1.12819(19) .090(2) Uani ? ? 1.00000 ? ?
C2242 .7332(10) .9615(5) 1.0754(5) .133(7) Uani ? ? .50000 ? ?
C2243 .6720(8) .9290(5) 1.1726(5) .122(6) Uani ? ? .50000 ? ?
C2244 .8733(7) .9687(4) 1.1645(5) .115(5) Uani ? ? .50000 ? ?
C2242' .6677(11) .9492(5) 1.0863(7) .179(10) Uani ? ? .50000 ? ?
C2243' .749(2) .9425(6) 1.1908(6) .273(15) Uani ? ? .50000 ? ?
C2244' .8678(12) .9711(6) 1.1062(7) .183(9) Uani ? ? .50000 ? ?
C225 .6492(3) .78725(17) 1.07565(13) .0562(16) Uani ? ? 1.00000 ? ?
C226 .6359(2) .70840(16) 1.06044(12) .0469(14) Uani ? ? 1.00000 ? ?
C22 .9247(3) .69768(18) 1.12966(13) .0590(16) Uani ? ? 1.00000 ? ?
O231 .91179(18) .58778(12) 1.02501(9) .0693(11) Uani ? ? 1.00000 ? ?
C231 .9927(2) .65652(17) 1.03096(13) .0520(15) Uani ? ? 1.00000 ? ?
C232 1.0625(2) .67086(17) .98727(13) .0500(14) Uani ? ? 1.00000 ? ?
C233 1.1490(3) .73877(17) .99913(13) .0551(15) Uani ? ? 1.00000 ? ?
C234 1.1678(3) .79265(17) 1.05211(14) .0561(15) Uani ? ? 1.00000 ? ?
C2341 1.2682(3) .86553(18) 1.06781(16) .0744(19) Uani ? ? 1.00000 ? ?
C2342 1.3337(5) .8758(3) 1.0154(2) .153(3) Uani ? ? 1.00000 ? ?
C2343 1.2303(5) .9376(3) 1.0831(3) .167(4) Uani ? ? 1.00000 ? ?
C2344 1.3445(4) .8576(3) 1.1247(2) .140(3) Uani ? ? 1.00000 ? ?
C235 1.0938(3) .77752(17) 1.09383(13) .0557(15) Uani ? ? 1.00000 ? ?
C236 1.0059(2) .71109(17) 1.08395(13) .0523(15) Uani ? ? 1.00000 ? ?
C23 1.0471(3) .61300(17) .92813(13) .0561(15) Uani ? ? 1.00000 ? ?
O241 .81812(17) .52421(10) .90578(9) .0572(10) Uani ? ? 1.00000 ? ?
C2411 .8130(3) .44634(17) .87975(16) .0685(18) Uani ? ? 1.00000 ? ?
C2412 .7421(3) .39176(19) .91281(17) .080(2) Uani ? ? 1.00000 ? ?
C241 .8501(2) .57953(15) .86852(12) .0472(14) Uani ? ? 1.00000 ? ?
C242 .7694(2) .59318(15) .82550(12) .0481(14) Uani ? ? 1.00000 ? ?
C243 .8044(3) .64682(16) .78774(13) .0518(14) Uani ? ? 1.00000 ? ?
C244 .9154(2) .68900(16) .79255(13) .0505(14) Uani ? ? 1.00000 ? ?
C2441 .9508(3) .74623(18) .74858(15) .0662(18) Uani ? ? 1.00000 ? ?
C2442 1.0760(7) .7826(4) .7573(4) .094(5) Uani ? ? .50000 ? ?
C2443 .8959(7) .8105(4) .7537(5) .105(5) Uani ? ? .50000 ? ?
C2444 .9161(7) .7008(5) .6808(3) .088(4) Uani ? ? .50000 ? ?
C2442' 1.0286(13) .8220(5) .7862(4) .185(8) Uani ? ? .50000 ? ?
C2443' .8527(9) .7644(8) .7163(7) .216(11) Uani ? ? .50000 ? ?
C2444' 1.0175(12) .7108(6) .7074(6) .179(9) Uani ? ? .50000 ? ?
C245 .9911(2) .67637(16) .83824(13) .0523(15) Uani ? ? 1.00000 ? ?
C246 .9612(2) .62208(15) .87699(12) .0477(14) Uani ? ? 1.00000 ? ?
C24 .6457(3) .55442(17) .82146(13) .0561(15) Uani ? ? 1.00000 ? ?
C101 .5614(9) .1077(7) .5107(10) .603(18) Uani ? ? 1.00000 ? ?
C102 .5765(6) .1532(5) .5519(5) .327(8) Uani ? ? 1.00000 ? ?
O102 .6854(5) .2187(3) .5629(2) .223(4) Uani ? ? 1.00000 ? ?
C103 .4993(8) .1793(7) .5330(4) .291(9) Uani ? ? 1.00000 ? ?
C201 .8223(9) .8894(5) .9049(4) .277(8) Uani ? ? 1.00000 ? ?
C202 .8702(4) .8572(3) .9337(2) .118(3) Uani ? ? 1.00000 ? ?
O202 .8193(5) .7756(3) .9441(3) .252(5) Uani ? ? 1.00000 ? ?
C203 .9745(7) .8874(5) .9596(5) .296(8) Uani ? ? 1.00000 ? ?
H111 .98680 .36200 .68330 .09700 Uiso ? ? 1.00000 ? ?
H113 .77100 .14652 .74526 .07900 Uiso ? ? 1.00000 ? ?
H1142a .65329 .03596 .73129 .30000 Uiso ? ? 1.00000 ? ?
H1142b .60759 .02091 .66105 .30000 Uiso ? ? 1.00000 ? ?
H1142c .61153 -.04831 .69537 .30000 Uiso ? ? 1.00000 ? ?
H1143a .75656 -.03500 .58588 .48000 Uiso ? ? 1.00000 ? ?
H1143b .86150 -.04152 .62787 .48000 Uiso ? ? 1.00000 ? ?
H1143c .74603 -.09952 .62686 .48000 Uiso ? ? 1.00000 ? ?
H1144a .90217 -.01006 .72739 .60000 Uiso ? ? 1.00000 ? ?
H1144b .83055 .01971 .77230 .60000 Uiso ? ? 1.00000 ? ?
H1144c .79080 -.06572 .73728 .60000 Uiso ? ? 1.00000 ? ?
H115 .92599 .06301 .61580 .10100 Uiso ? ? 1.00000 ? ?
H11a .84342 .28220 .79414 .10000 Uiso ? ? 1.00000 ? ?
H11b .92820 .34086 .76573 .10000 Uiso ? ? 1.00000 ? ?
H1211a .93312 .53873 .73061 .09500 Uiso ? ? 1.00000 ? ?
H1211b .96385 .48821 .77829 .09500 Uiso ? ? 1.00000 ? ?
H1212a 1.11795 .47331 .72837 .20000 Uiso ? ? 1.00000 ? ?
H1212b 1.08722 .52383 .68069 .20000 Uiso ? ? 1.00000 ? ?
H1212c 1.12015 .56023 .75124 .20000 Uiso ? ? 1.00000 ? ?
H123 .55023 .41871 .65422 .07500 Uiso ? ? 1.00000 ? ?
H1242a .39092 .38362 .68483 .30000 Uiso ? ? .50000 ? ?
H1242b .37565 .31272 .63393 .30000 Uiso ? ? .50000 ? ?
H1242c .29604 .30953 .68123 .30000 Uiso ? ? .50000 ? ?
H1243a .49862 .28620 .80403 .17000 Uiso ? ? .50000 ? ?
H1243b .48164 .36802 .80195 .17000 Uiso ? ? .50000 ? ?
H1243c .37849 .29548 .79030 .17000 Uiso ? ? .50000 ? ?
H1244a .43110 .19392 .65744 .16000 Uiso ? ? .50000 ? ?
H1244b .47068 .19142 .72611 .16000 Uiso ? ? .50000 ? ?
H1244c .34784 .19090 .70409 .16000 Uiso ? ? .50000 ? ?
H1242'a .43992 .41227 .75053 .24000 Uiso ? ? .50000 ? ?
H1242'b .40309 .39391 .67959 .24000 Uiso ? ? .50000 ? ?
H1242'c .32497 .35409 .72221 .24000 Uiso ? ? .50000 ? ?
H1243'a .46749 .23020 .76989 .41000 Uiso ? ? .50000 ? ?
H1243'b .47047 .31191 .80286 .41000 Uiso ? ? .50000 ? ?
H1243'c .35896 .25277 .77452 .41000 Uiso ? ? .50000 ? ?
H1244'a .39026 .27734 .62247 .34000 Uiso ? ? .50000 ? ?
H1244'b .41834 .20724 .64802 .34000 Uiso ? ? .50000 ? ?
H1244'c .31209 .23047 .66150 .34000 Uiso ? ? .50000 ? ?
H125 .63937 .26542 .75798 .10000 Uiso ? ? 1.00000 ? ?
H12a .70225 .51345 .62014 .08300 Uiso ? ? 1.00000 ? ?
H12b .82437 .50763 .63125 .08300 Uiso ? ? 1.00000 ? ?
H131 .96370 .40740 .54730 .09700 Uiso ? ? 1.00000 ? ?
H133 .67323 .32629 .39449 .06500 Uiso ? ? 1.00000 ? ?
H1342a .50058 .25357 .35882 .17000 Uiso ? ? 1.00000 ? ?
H1342b .45354 .22555 .41614 .17000 Uiso ? ? 1.00000 ? ?
H1342c .37644 .24644 .36439 .17000 Uiso ? ? 1.00000 ? ?
H1343a .51223 .45419 .38424 .22000 Uiso ? ? 1.00000 ? ?
H1343b .53868 .38937 .34014 .22000 Uiso ? ? 1.00000 ? ?
H1343c .41487 .38755 .34439 .22000 Uiso ? ? 1.00000 ? ?
H1344a .38680 .32729 .48705 .12600 Uiso ? ? 1.00000 ? ?
H1344b .40728 .41144 .47270 .12600 Uiso ? ? 1.00000 ? ?
H1344c .31502 .34497 .43270 .12600 Uiso ? ? 1.00000 ? ?
H135 .55586 .42452 .53868 .10600 Uiso ? ? 1.00000 ? ?
H13a .88082 .35556 .39727 .08900 Uiso ? ? 1.00000 ? ?
H13b .95767 .39574 .45946 .08900 Uiso ? ? 1.00000 ? ?
H1411a 1.18398 .32181 .53137 .09700 Uiso ? ? 1.00000 ? ?
H1411b 1.14959 .37623 .48817 .09700 Uiso ? ? 1.00000 ? ?
H1412a 1.18347 .47890 .57617 .18000 Uiso ? ? 1.00000 ? ?
H1412b 1.21786 .42448 .61937 .18000 Uiso ? ? 1.00000 ? ?
H1412c 1.28924 .44951 .56834 .18000 Uiso ? ? 1.00000 ? ?
H143 .91911 .08247 .49962 .11500 Uiso ? ? 1.00000 ? ?
H1442a .80676 -.01216 .45702 .32000 Uiso ? ? 1.00000 ? ?
H1442b .69409 .00948 .45234 .32000 Uiso ? ? 1.00000 ? ?
H1442c .71032 -.05458 .40296 .32000 Uiso ? ? 1.00000 ? ?
H1443a .91038 .06910 .33646 .22000 Uiso ? ? 1.00000 ? ?
H1443b .93513 .02466 .38989 .22000 Uiso ? ? 1.00000 ? ?
H1443c .84269 -.01732 .33331 .22000 Uiso ? ? 1.00000 ? ?
H1444a .64560 .08537 .36545 .32000 Uiso ? ? 1.00000 ? ?
H1444b .73056 .10566 .32065 .32000 Uiso ? ? 1.00000 ? ?
H1444c .66254 .01962 .31772 .32000 Uiso ? ? 1.00000 ? ?
H145 .78494 .20762 .38198 .10500 Uiso ? ? 1.00000 ? ?
H14a 1.08961 .15533 .58398 .09900 Uiso ? ? 1.00000 ? ?
H14b 1.11571 .24481 .60335 .09900 Uiso ? ? 1.00000 ? ?
H211 .63176 .55856 .99379 .09400 Uiso ? ? 1.00000 ? ?
H213 .43774 .74150 .94441 .12600 Uiso ? ? 1.00000 ? ?
H2142a .35865 .79343 .88231 .46000 Uiso ? ? 1.00000 ? ?
H2142b .47667 .85100 .89400 .46000 Uiso ? ? 1.00000 ? ?
H2142c .38700 .85731 .84231 .46000 Uiso ? ? 1.00000 ? ?
H2143a .39139 .68919 .74230 .60000 Uiso ? ? 1.00000 ? ?
H2143b .30252 .68601 .78509 .60000 Uiso ? ? 1.00000 ? ?
H2143c .33169 .75468 .74866 .60000 Uiso ? ? 1.00000 ? ?
H2144a .59983 .83939 .81807 .28000 Uiso ? ? 1.00000 ? ?
H2144b .55236 .77520 .76065 .28000 Uiso ? ? 1.00000 ? ?
H2144c .50582 .84659 .76899 .28000 Uiso ? ? 1.00000 ? ?
H215 .55453 .66239 .78086 .15000 Uiso ? ? 1.00000 ? ?
H21a .46550 .67970 1.02929 .06000 Uiso ? ? 1.00000 ? ?
H21b .51043 .60719 1.03219 .06000 Uiso ? ? 1.00000 ? ?
H2211a .68839 .58382 1.15668 .12600 Uiso ? ? 1.00000 ? ?
H2211b .58704 .53807 1.10661 .12600 Uiso ? ? 1.00000 ? ?
H2212a .69553 .45384 1.06863 .16000 Uiso ? ? 1.00000 ? ?
H2212b .79688 .49959 1.11870 .16000 Uiso ? ? 1.00000 ? ?
H2212c .68574 .45479 1.13884 .16000 Uiso ? ? 1.00000 ? ?
H223 .90083 .83830 1.14655 .08900 Uiso ? ? 1.00000 ? ?
H2242a .78381 .95555 1.04636 .19000 Uiso ? ? .50000 ? ?
H2242b .65934 .93582 1.05373 .19000 Uiso ? ? .50000 ? ?
H2242c .73993 1.01493 1.08546 .19000 Uiso ? ? .50000 ? ?
H2243a .59809 .90269 1.15369 .18000 Uiso ? ? .50000 ? ?
H2243b .68870 .90678 1.20929 .18000 Uiso ? ? .50000 ? ?
H2243c .67812 .98287 1.18572 .18000 Uiso ? ? .50000 ? ?
H2244a .87923 .94624 1.20523 .16500 Uiso ? ? .50000 ? ?
H2244b .92964 .96362 1.14654 .16500 Uiso ? ? .50000 ? ?
H2244c .87850 1.02247 1.18067 .16500 Uiso ? ? .50000 ? ?
H2242'a .67795 .94036 1.04355 .25000 Uiso ? ? .50000 ? ?
H2242'b .59510 .92037 1.08911 .25000 Uiso ? ? .50000 ? ?
H2242'c .67388 1.00355 1.09679 .25000 Uiso ? ? .50000 ? ?
H2243'a .67112 .91156 1.19606 .39000 Uiso ? ? .50000 ? ?
H2243'b .79791 .92674 1.21777 .39000 Uiso ? ? .50000 ? ?
H2243'c .74975 .99465 1.20342 .39000 Uiso ? ? .50000 ? ?
H2244'a .93177 .95689 1.13834 .26000 Uiso ? ? .50000 ? ?
H2244'b .87658 .95981 1.07238 .26000 Uiso ? ? .50000 ? ?
H2244'c .88007 1.02453 1.12668 .26000 Uiso ? ? .50000 ? ?
H225 .58996 .80960 1.05973 .07200 Uiso ? ? 1.00000 ? ?
H22a .96373 .72147 1.16844 .06300 Uiso ? ? 1.00000 ? ?
H22b .90306 .64172 1.12741 .06300 Uiso ? ? 1.00000 ? ?
H231 .88462 .56556 .98152 .10300 Uiso ? ? 1.00000 ? ?
H233 1.20261 .75229 .96744 .08300 Uiso ? ? 1.00000 ? ?
H2342a 1.37137 .83296 1.01229 .26000 Uiso ? ? 1.00000 ? ?
H2342b 1.29470 .87576 .97879 .26000 Uiso ? ? 1.00000 ? ?
H2342c 1.39986 .92226 1.02462 .26000 Uiso ? ? 1.00000 ? ?
H2343a 1.16646 .93900 1.04981 .29000 Uiso ? ? 1.00000 ? ?
H2343b 1.18541 .93104 1.11910 .29000 Uiso ? ? 1.00000 ? ?
H2343c 1.27957 .98257 1.09139 .29000 Uiso ? ? 1.00000 ? ?
H2344a 1.31039 .85504 1.15976 .27000 Uiso ? ? 1.00000 ? ?
H2344b 1.37554 .81557 1.11632 .27000 Uiso ? ? 1.00000 ? ?
H2344c 1.40735 .90590 1.13298 .27000 Uiso ? ? 1.00000 ? ?
H235 1.09358 .81652 1.12958 .06300 Uiso ? ? 1.00000 ? ?
H23a 1.12762 .62691 .91103 .09000 Uiso ? ? 1.00000 ? ?
H23b 1.04600 .55992 .93360 .09000 Uiso ? ? 1.00000 ? ?
H2411a .78635 .43412 .83616 .11600 Uiso ? ? 1.00000 ? ?
H2411b .88676 .43730 .88607 .11600 Uiso ? ? 1.00000 ? ?
H2412a .76317 .40285 .95657 .11700 Uiso ? ? 1.00000 ? ?
H2412b .66276 .39967 .90666 .11700 Uiso ? ? 1.00000 ? ?
H2412c .73537 .34150 .89592 .11700 Uiso ? ? 1.00000 ? ?
H243 .74327 .66337 .76109 .09300 Uiso ? ? 1.00000 ? ?
H2442a 1.09953 .80908 .79733 .13500 Uiso ? ? .50000 ? ?
H2442b 1.10956 .74153 .74972 .13500 Uiso ? ? .50000 ? ?
H2442c 1.09648 .81740 .72890 .13500 Uiso ? ? .50000 ? ?
H2443a .81422 .78591 .74366 .16000 Uiso ? ? .50000 ? ?
H2443b .91058 .83623 .79453 .16000 Uiso ? ? .50000 ? ?
H2443c .91410 .84420 .72607 .16000 Uiso ? ? .50000 ? ?
H2444a .94983 .65998 .67500 .14000 Uiso ? ? .50000 ? ?
H2444b .83596 .67884 .67181 .14000 Uiso ? ? .50000 ? ?
H2444c .93621 .73576 .65270 .14000 Uiso ? ? .50000 ? ?
H2442'a .98576 .84235 .81423 .25000 Uiso ? ? .50000 ? ?
H2442'b 1.08921 .81213 .80762 .25000 Uiso ? ? .50000 ? ?
H2442'c 1.04697 .85672 .75839 .25000 Uiso ? ? .50000 ? ?
H2443'a .80564 .71376 .68842 .26000 Uiso ? ? .50000 ? ?
H2443'b .81129 .78262 .73931 .26000 Uiso ? ? .50000 ? ?
H2443'c .87359 .79676 .68425 .26000 Uiso ? ? .50000 ? ?
H2444'a 1.07580 .70297 .72736 .29000 Uiso ? ? .50000 ? ?
H2444'b .96498 .66390 .68251 .29000 Uiso ? ? .50000 ? ?
H2444'c 1.03355 .74708 .67773 .29000 Uiso ? ? .50000 ? ?
H245 1.08255 .70360 .83754 .11300 Uiso ? ? 1.00000 ? ?
H24a .61406 .54790 .78133 .06700 Uiso ? ? 1.00000 ? ?
H24b .64049 .51254 .83998 .06700 Uiso ? ? 1.00000 ? ?
H101a .58565 .06845 .53736 .60000 Uiso ? ? 1.00000 ? ?
H101b .60087 .12415 .48490 .60000 Uiso ? ? 1.00000 ? ?
H101c .48545 .07699 .49611 .60000 Uiso ? ? 1.00000 ? ?
H103a .48785 .22069 .56473 .33500 Uiso ? ? 1.00000 ? ?
H103b .42289 .13980 .52734 .33500 Uiso ? ? 1.00000 ? ?
H103c .49776 .20047 .49595 .33500 Uiso ? ? 1.00000 ? ?
H201a .83165 .87876 .86128 .38200 Uiso ? ? 1.00000 ? ?
H201b .84986 .94501 .91655 .38200 Uiso ? ? 1.00000 ? ?
H201c .74523 .87446 .90567 .38200 Uiso ? ? 1.00000 ? ?
H203a 1.02429 .87201 .93479 .42200 Uiso ? ? 1.00000 ? ?
H203b .98745 .86906 .99880 .42200 Uiso ? ? 1.00000 ? ?
H203c .99501 .94286 .96870 .42200 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 204 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 280 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 20 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C111 O111 H111 . . . 113.9 ?
O111 C111 C112 . . . 122.2(3) ?
O111 C111 C116 . . . 116.9(3) ?
C112 C111 C116 . . . 120.9(3) ?
C111 C112 C113 . . . 118.2(3) ?
C111 C112 C11 . . . 122.0(3) ?
C113 C112 C11 . . . 119.8(3) ?
C112 C113 C114 . . . 123.5(3) ?
C112 C113 H113 . . . 119.0 ?
C114 C113 H113 . . . 116.6 ?
C113 C114 C1141 . . . 121.7(4) ?
C113 C114 C115 . . . 116.9(3) ?
C1141 C114 C115 . . . 121.4(3) ?
C114 C1141 C1142 . . . 112.1(4) ?
C114 C1141 C1143 . . . 112.0(4) ?
C114 C1141 C1144 . . . 107.3(4) ?
C1142 C1141 C1143 . . . 109.5(5) ?
C1142 C1141 C1144 . . . 107.2(6) ?
C1143 C1141 C1144 . . . 108.5(5) ?
C1141 C1142 H1142a . . . 105.4 ?
C1141 C1142 H1142b . . . 116.1 ?
C1141 C1142 H1142c . . . 108.4 ?
H1142a C1142 H1142b . . . 112.7 ?
H1142a C1142 H1142c . . . 100.6 ?
H1142b C1142 H1142c . . . 112.3 ?
C1141 C1143 H1143a . . . 124.6 ?
C1141 C1143 H1143b . . . 101.2 ?
C1141 C1143 H1143c . . . 117.4 ?
H1143a C1143 H1143b . . . 95.2 ?
H1143a C1143 H1143c . . . 114.9 ?
H1143b C1143 H1143c . . . 90.4 ?
C1141 C1144 H1144a . . . 104.5 ?
C1141 C1144 H1144b . . . 115.7 ?
C1141 C1144 H1144c . . . 110.7 ?
H1144a C1144 H1144b . . . 105.3 ?
H1144a C1144 H1144c . . . 102.5 ?
H1144b C1144 H1144c . . . 116.3 ?
C114 C115 C116 . . . 122.2(3) ?
C114 C115 H115 . . . 117.1 ?
C116 C115 H115 . . . 119.9 ?
C111 C116 C115 . . . 118.3(3) ?
C111 C116 C14 . . . 121.0(3) ?
C115 C116 C14 . . . 120.6(3) ?
C112 C11 C126 . . . 113.6(2) ?
C112 C11 H11a . . . 107.4 ?
C112 C11 H11b . . . 104.9 ?
C126 C11 H11a . . . 115.7 ?
C126 C11 H11b . . . 106.7 ?
H11a C11 H11b . . . 107.9 ?
C1211 O121 C121 . . . 114.7(2) ?
O121 C1211 C1212 . . . 109.6(3) ?
O121 C1211 H1211a . . . 114.0 ?
O121 C1211 H1211b . . . 115.6 ?
C1212 C1211 H1211a . . . 103.1 ?
C1212 C1211 H1211b . . . 110.3 ?
H1211a C1211 H1211b . . . 103.4 ?
C1211 C1212 H1212a . . . 104.8 ?
C1211 C1212 H1212b . . . 113.8 ?
C1211 C1212 H1212c . . . 115.2 ?
H1212a C1212 H1212b . . . 94.1 ?
H1212a C1212 H1212c . . . 106.0 ?
H1212b C1212 H1212c . . . 119.2 ?
O121 C121 C122 . . . 119.8(2) ?
O121 C121 C126 . . . 117.9(3) ?
C122 C121 C126 . . . 122.2(3) ?
C121 C122 C123 . . . 117.9(3) ?
C121 C122 C12 . . . 122.2(3) ?
C123 C122 C12 . . . 119.7(3) ?
C122 C123 C124 . . . 122.4(3) ?
C122 C123 H123 . . . 117.8 ?
C124 C123 H123 . . . 118.9 ?
C123 C124 C1241 . . . 122.0(3) ?
C123 C124 C125 . . . 117.2(3) ?
C1241 C124 C125 . . . 120.8(3) ?
C124 C1241 C1242 . . . 116.6(5) ?
C124 C1241 C1243 . . . 107.0(4) ?
C124 C1241 C1244 . . . 108.6(5) ?
C124 C1241 C1242' . . . 105.3(5) ?
C124 C1241 C1243' . . . 117.6(7) ?
C124 C1241 C1244' . . . 106.9(5) ?
C1242 C1241 C1243 . . . 105.4(7) ?
C1242 C1241 C1244 . . . 113.7(6) ?
C1243 C1241 C1244 . . . 104.7(6) ?
C1242' C1241 C1243' . . . 113.5(13) ?
C1242' C1241 C1244' . . . 98.3(8) ?
C1243' C1241 C1244' . . . 113.3(11) ?
C1241 C1242 H1242a . . . 122.4 ?
C1241 C1242 H1242b . . . 90.9 ?
C1241 C1242 H1242c . . . 112.1 ?
H1242a C1242 H1242b . . . 97.5 ?
H1242a C1242 H1242c . . . 125.4 ?
H1242b C1242 H1242c . . . 84.6 ?
C1241 C1243 H1243a . . . 111.3 ?
C1241 C1243 H1243b . . . 108.3 ?
C1241 C1243 H1243c . . . 107.7 ?
H1243a C1243 H1243b . . . 107.4 ?
H1243a C1243 H1243c . . . 113.8 ?
H1243b C1243 H1243c . . . 108.2 ?
C1241 C1244 H1244a . . . 121.2 ?
C1241 C1244 H1244b . . . 103.3 ?
C1241 C1244 H1244c . . . 111.0 ?
H1244a C1244 H1244b . . . 100.8 ?
H1244a C1244 H1244c . . . 118.7 ?
H1244b C1244 H1244c . . . 96.1 ?
C1241 C1242' H1242'a . . . 127.0 ?
C1241 C1242' H1242'b . . . 100.0 ?
C1241 C1242' H1242'c . . . 104.3 ?
H1242'a C1242' H1242'b . . . 106.3 ?
H1242'a C1242' H1242'c . . . 120.5 ?
H1242'b C1242' H1242'c . . . 90.1 ?
C1241 C1243' H1243'a . . . 133 ?
C1241 C1243' H1243'b . . . 91.9 ?
C1241 C1243' H1243'c . . . 115 ?
H1243'a C1243' H1243'b . . . 89 ?
H1243'a C1243' H1243'c . . . 111 ?
H1243'b C1243' H1243'c . . . 76.3 ?
C1241 C1244' H1244'a . . . 131.8 ?
C1241 C1244' H1244'b . . . 88.4 ?
C1241 C1244' H1244'c . . . 97.3 ?
H1244'a C1244' H1244'b . . . 102.3 ?
H1244'a C1244' H1244'c . . . 130.7 ?
H1244'b C1244' H1244'c . . . 80.1 ?
C124 C125 C126 . . . 122.2(3) ?
C124 C125 H125 . . . 119.8 ?
C126 C125 H125 . . . 117.8 ?
C11 C126 C121 . . . 122.2(3) ?
C11 C126 C125 . . . 120.0(3) ?
C121 C126 C125 . . . 117.8(3) ?
C122 C12 C136 . . . 111.3(2) ?
C122 C12 H12a . . . 111.2 ?
C122 C12 H12b . . . 107.2 ?
C136 C12 H12a . . . 108.5 ?
C136 C12 H12b . . . 109.5 ?
H12a C12 H12b . . . 109.2 ?
C131 O131 H131 . . . 105.34 ?
O131 C131 C132 . . . 121.6(3) ?
O131 C131 C136 . . . 117.7(2) ?
C132 C131 C136 . . . 120.7(3) ?
C131 C132 C133 . . . 118.0(3) ?
C131 C132 C13 . . . 122.0(3) ?
C133 C132 C13 . . . 120.0(3) ?
C132 C133 C134 . . . 123.2(3) ?
C132 C133 H133 . . . 120.8 ?
C134 C133 H133 . . . 115.8 ?
C133 C134 C1341 . . . 120.2(3) ?
C133 C134 C135 . . . 116.4(3) ?
C1341 C134 C135 . . . 123.2(3) ?
C134 C1341 C1342 . . . 110.3(3) ?
C134 C1341 C1343 . . . 108.3(3) ?
C134 C1341 C1344 . . . 111.8(3) ?
C1342 C1341 C1343 . . . 108.9(3) ?
C1342 C1341 C1344 . . . 110.1(3) ?
C1343 C1341 C1344 . . . 107.3(4) ?
C1341 C1342 H1342a . . . 111.8 ?
C1341 C1342 H1342b . . . 115.4 ?
C1341 C1342 H1342c . . . 110.4 ?
H1342a C1342 H1342b . . . 107.2 ?
H1342a C1342 H1342c . . . 105.6 ?
H1342b C1342 H1342c . . . 105.9 ?
C1341 C1343 H1343a . . . 112.4 ?
C1341 C1343 H1343b . . . 111.3 ?
C1341 C1343 H1343c . . . 109.2 ?
H1343a C1343 H1343b . . . 104.8 ?
H1343a C1343 H1343c . . . 109.1 ?
H1343b C1343 H1343c . . . 110.0 ?
C1341 C1344 H1344a . . . 109.9 ?
C1341 C1344 H1344b . . . 112.9 ?
C1341 C1344 H1344c . . . 117.3 ?
H1344a C1344 H1344b . . . 109.7 ?
H1344a C1344 H1344c . . . 100.6 ?
H1344b C1344 H1344c . . . 105.7 ?
C134 C135 C136 . . . 122.8(3) ?
C134 C135 H135 . . . 119.6 ?
C136 C135 H135 . . . 117.4 ?
C12 C136 C131 . . . 120.8(2) ?
C12 C136 C135 . . . 120.3(3) ?
C131 C136 C135 . . . 118.8(3) ?
C132 C13 C146 . . . 113.0(3) ?
C132 C13 H13a . . . 110.1 ?
C132 C13 H13b . . . 102.9 ?
C146 C13 H13a . . . 116.4 ?
C146 C13 H13b . . . 109.2 ?
H13a C13 H13b . . . 104.0 ?
C1411 O141 C141 . . . 114.1(3) ?
O141 C1411 C1412 . . . 108.3(3) ?
O141 C1411 H1411a . . . 106.1 ?
O141 C1411 H1411b . . . 111.3 ?
C1412 C1411 H1411a . . . 112.6 ?
C1412 C1411 H1411b . . . 116.3 ?
H1411a C1411 H1411b . . . 101.8 ?
C1411 C1412 H1412a . . . 111.4 ?
C1411 C1412 H1412b . . . 113.0 ?
C1411 C1412 H1412c . . . 105.1 ?
H1412a C1412 H1412b . . . 108.8 ?
H1412a C1412 H1412c . . . 110.0 ?
H1412b C1412 H1412c . . . 108.4 ?
O141 C141 C142 . . . 119.1(3) ?
O141 C141 C146 . . . 118.5(3) ?
C142 C141 C146 . . . 122.3(2) ?
C141 C142 C143 . . . 117.2(3) ?
C141 C142 C14 . . . 122.8(3) ?
C143 C142 C14 . . . 119.9(3) ?
C142 C143 C144 . . . 123.0(3) ?
C142 C143 H143 . . . 121.1 ?
C144 C143 H143 . . . 115.6 ?
C143 C144 C1441 . . . 120.4(3) ?
C143 C144 C145 . . . 117.6(3) ?
C1441 C144 C145 . . . 121.9(3) ?
C144 C1441 C1442 . . . 109.5(4) ?
C144 C1441 C1443 . . . 108.1(4) ?
C144 C1441 C1444 . . . 112.7(4) ?
C1442 C1441 C1443 . . . 108.7(5) ?
C1442 C1441 C1444 . . . 111.9(5) ?
C1443 C1441 C1444 . . . 105.7(4) ?
C1441 C1442 H1442a . . . 104.7 ?
C1441 C1442 H1442b . . . 117.2 ?
C1441 C1442 H1442c . . . 109.3 ?
H1442a C1442 H1442b . . . 109.4 ?
H1442a C1442 H1442c . . . 98.4 ?
H1442b C1442 H1442c . . . 115.7 ?
C1441 C1443 H1443a . . . 105.8 ?
C1441 C1443 H1443b . . . 108.4 ?
C1441 C1443 H1443c . . . 109.9 ?
H1443a C1443 H1443b . . . 105.6 ?
H1443a C1443 H1443c . . . 111.7 ?
H1443b C1443 H1443c . . . 114.9 ?
C1441 C1444 H1444a . . . 102.5 ?
C1441 C1444 H1444b . . . 113.5 ?
C1441 C1444 H1444c . . . 112.8 ?
H1444a C1444 H1444b . . . 103.5 ?
H1444a C1444 H1444c . . . 102.9 ?
H1444b C1444 H1444c . . . 118.9 ?
C144 C145 C146 . . . 121.7(3) ?
C144 C145 H145 . . . 120.2 ?
C146 C145 H145 . . . 117.8 ?
C13 C146 C141 . . . 122.0(2) ?
C13 C146 C145 . . . 120.0(3) ?
C141 C146 C145 . . . 117.9(3) ?
C116 C14 C142 . . . 111.3(3) ?
C116 C14 H14a . . . 110.1 ?
C116 C14 H14b . . . 113.7 ?
C142 C14 H14a . . . 111.2 ?
C142 C14 H14b . . . 113.8 ?
H14a C14 H14b . . . 95.8 ?
C211 O211 H211 . . . 116.2 ?
O211 C211 C212 . . . 121.4(3) ?
O211 C211 C216 . . . 118.0(3) ?
C212 C211 C216 . . . 120.6(3) ?
C211 C212 C213 . . . 119.0(3) ?
C211 C212 C21 . . . 121.6(3) ?
C213 C212 C21 . . . 119.3(3) ?
C212 C213 C214 . . . 122.3(3) ?
C212 C213 H213 . . . 118.9 ?
C214 C213 H213 . . . 117.0 ?
C213 C214 C2141 . . . 122.4(3) ?
C213 C214 C215 . . . 116.3(3) ?
C2141 C214 C215 . . . 121.2(3) ?
C214 C2141 C2142 . . . 114.4(5) ?
C214 C2141 C2143 . . . 107.6(4) ?
C214 C2141 C2144 . . . 111.1(4) ?
C2142 C2141 C2143 . . . 109.7(6) ?
C2142 C2141 C2144 . . . 112.1(5) ?
C2143 C2141 C2144 . . . 101.0(4) ?
C2141 C2142 H2142a . . . 112.0 ?
C2141 C2142 H2142b . . . 103.8 ?
C2141 C2142 H2142c . . . 114.2 ?
H2142a C2142 H2142b . . . 108.1 ?
H2142a C2142 H2142c . . . 114.5 ?
H2142b C2142 H2142c . . . 102.9 ?
C2141 C2143 H2143a . . . 108.2 ?
C2141 C2143 H2143b . . . 109.6 ?
C2141 C2143 H2143c . . . 106.4 ?
H2143a C2143 H2143b . . . 110.8 ?
H2143a C2143 H2143c . . . 109.8 ?
H2143b C2143 H2143c . . . 111.9 ?
C2141 C2144 H2144a . . . 108.4 ?
C2141 C2144 H2144b . . . 108.5 ?
C2141 C2144 H2144c . . . 110.1 ?
H2144a C2144 H2144b . . . 111.3 ?
H2144a C2144 H2144c . . . 109.1 ?
H2144b C2144 H2144c . . . 109.5 ?
C214 C215 C216 . . . 123.2(3) ?
C214 C215 H215 . . . 117.5 ?
C216 C215 H215 . . . 119.3 ?
C211 C216 C215 . . . 118.6(3) ?
C211 C216 C24 . . . 120.6(3) ?
C215 C216 C24 . . . 120.7(3) ?
C212 C21 C226 . . . 112.4(2) ?
C212 C21 H21a . . . 108.2 ?
C212 C21 H21b . . . 115.9 ?
C226 C21 H21a . . . 107.8 ?
C226 C21 H21b . . . 109.4 ?
H21a C21 H21b . . . 102.5 ?
C221 O221 C2211 . . . 115.5(2) ?
O221 C221 C222 . . . 119.0(3) ?
O221 C221 C226 . . . 119.1(2) ?
C222 C221 C226 . . . 121.9(3) ?
O221 C2211 C2212 . . . 108.2(3) ?
O221 C2211 H2211a . . . 118.0 ?
O221 C2211 H2211b . . . 105.0 ?
C2212 C2211 H2211a . . . 116.7 ?
C2212 C2211 H2211b . . . 107.5 ?
H2211a C2211 H2211b . . . 100.0 ?
C2211 C2212 H2212a . . . 116.8 ?
C2211 C2212 H2212b . . . 110.3 ?
C2211 C2212 H2212c . . . 106.9 ?
H2212a C2212 H2212b . . . 106.2 ?
H2212a C2212 H2212c . . . 108.4 ?
H2212b C2212 H2212c . . . 107.9 ?
C221 C222 C223 . . . 117.6(3) ?
C221 C222 C22 . . . 122.9(3) ?
C223 C222 C22 . . . 119.4(2) ?
C222 C223 C224 . . . 122.9(3) ?
C222 C223 H223 . . . 118.7 ?
C224 C223 H223 . . . 118.3 ?
C223 C224 C2241 . . . 121.4(3) ?
C223 C224 C225 . . . 116.7(3) ?
C2241 C224 C225 . . . 121.9(3) ?
C224 C2241 C2242 . . . 112.3(4) ?
C224 C2241 C2243 . . . 105.6(4) ?
C224 C2241 C2244 . . . 112.8(4) ?
C224 C2241 C2242' . . . 109.9(4) ?
C224 C2241 C2243' . . . 111.6(5) ?
C224 C2241 C2244' . . . 107.6(5) ?
C2242 C2241 C2243 . . . 108.9(7) ?
C2242 C2241 C2244 . . . 109.9(6) ?
C2243 C2241 C2244 . . . 107.0(6) ?
C2242' C2241 C2243' . . . 109.4(11) ?
C2242' C2241 C2244' . . . 100.1(7) ?
C2243' C2241 C2244' . . . 117.6(9) ?
C2241 C2242 H2242a . . . 108.9 ?
C2241 C2242 H2242b . . . 110.3 ?
C2241 C2242 H2242c . . . 114.3 ?
H2242a C2242 H2242b . . . 106.5 ?
H2242a C2242 H2242c . . . 107.6 ?
H2242b C2242 H2242c . . . 108.9 ?
C2241 C2243 H2243a . . . 112.7 ?
C2241 C2243 H2243b . . . 111.0 ?
C2241 C2243 H2243c . . . 107.6 ?
H2243a C2243 H2243b . . . 107.9 ?
H2243a C2243 H2243c . . . 109.9 ?
H2243b C2243 H2243c . . . 107.6 ?
C2241 C2244 H2244a . . . 105.5 ?
C2241 C2244 H2244b . . . 115.2 ?
C2241 C2244 H2244c . . . 113.1 ?
H2244a C2244 H2244b . . . 108.1 ?
H2244a C2244 H2244c . . . 100.2 ?
H2244b C2244 H2244c . . . 113.1 ?
C2241 C2242' H2242'a . . . 109.5 ?
C2241 C2242' H2242'b . . . 111.7 ?
C2241 C2242' H2242'c . . . 111.6 ?
H2242'a C2242' H2242'b . . . 108.1 ?
H2242'a C2242' H2242'c . . . 106.7 ?
H2242'b C2242' H2242'c . . . 109.0 ?
C2241 C2243' H2243'a . . . 107.4 ?
C2241 C2243' H2243'b . . . 113.6 ?
C2241 C2243' H2243'c . . . 114.4 ?
H2243'a C2243' H2243'b . . . 105.1 ?
H2243'a C2243' H2243'c . . . 104 ?
H2243'b C2243' H2243'c . . . 111.7 ?
C2241 C2244' H2244'a . . . 99.6 ?
C2241 C2244' H2244'b . . . 118.7 ?
C2241 C2244' H2244'c . . . 104.1 ?
H2244'a C2244' H2244'b . . . 109.1 ?
H2244'a C2244' H2244'c . . . 96.4 ?
H2244'b C2244' H2244'c . . . 124.1 ?
C224 C225 C226 . . . 122.5(3) ?
C224 C225 H225 . . . 117.9 ?
C226 C225 H225 . . . 119.5 ?
C21 C226 C221 . . . 122.2(3) ?
C21 C226 C225 . . . 119.6(3) ?
C221 C226 C225 . . . 118.1(2) ?
C222 C22 C236 . . . 112.2(3) ?
C222 C22 H22a . . . 111.9 ?
C222 C22 H22b . . . 111.0 ?
C236 C22 H22a . . . 107.6 ?
C236 C22 H22b . . . 103.7 ?
H22a C22 H22b . . . 110.2 ?
C231 O231 H231 . . . 110.7 ?
O231 C231 C232 . . . 121.6(3) ?
O231 C231 C236 . . . 117.6(3) ?
C232 C231 C236 . . . 120.8(2) ?
C231 C232 C233 . . . 118.4(3) ?
C231 C232 C23 . . . 121.5(2) ?
C233 C232 C23 . . . 120.1(3) ?
C232 C233 C234 . . . 122.6(3) ?
C232 C233 H233 . . . 121.0 ?
C234 C233 H233 . . . 116.3 ?
C233 C234 C2341 . . . 123.0(3) ?
C233 C234 C235 . . . 117.3(2) ?
C2341 C234 C235 . . . 119.6(3) ?
C234 C2341 C2342 . . . 112.2(3) ?
C234 C2341 C2343 . . . 110.6(3) ?
C234 C2341 C2344 . . . 108.4(3) ?
C2342 C2341 C2343 . . . 108.4(4) ?
C2342 C2341 C2344 . . . 109.1(4) ?
C2343 C2341 C2344 . . . 108.1(4) ?
C2341 C2342 H2342a . . . 106.6 ?
C2341 C2342 H2342b . . . 116.0 ?
C2341 C2342 H2342c . . . 113.8 ?
H2342a C2342 H2342b . . . 110.0 ?
H2342a C2342 H2342c . . . 100.5 ?
H2342b C2342 H2342c . . . 108.6 ?
C2341 C2343 H2343a . . . 110.5 ?
C2341 C2343 H2343b . . . 108.9 ?
C2341 C2343 H2343c . . . 118.9 ?
H2343a C2343 H2343b . . . 97.8 ?
H2343a C2343 H2343c . . . 109.6 ?
H2343b C2343 H2343c . . . 109.0 ?
C2341 C2344 H2344a . . . 113.3 ?
C2341 C2344 H2344b . . . 111.3 ?
C2341 C2344 H2344c . . . 105.2 ?
H2344a C2344 H2344b . . . 111.9 ?
H2344a C2344 H2344c . . . 107.8 ?
H2344b C2344 H2344c . . . 106.8 ?
C234 C235 C236 . . . 122.3(3) ?
C234 C235 H235 . . . 122.7 ?
C236 C235 H235 . . . 114.5 ?
C22 C236 C231 . . . 120.7(2) ?
C22 C236 C235 . . . 120.8(3) ?
C231 C236 C235 . . . 118.5(3) ?
C232 C23 C246 . . . 113.3(3) ?
C232 C23 H23a . . . 106.1 ?
C232 C23 H23b . . . 115.9 ?
C246 C23 H23a . . . 105.9 ?
C246 C23 H23b . . . 116.7 ?
H23a C23 H23b . . . 96.3 ?
C2411 O241 C241 . . . 115.1(2) ?
O241 C2411 C2412 . . . 108.7(3) ?
O241 C2411 H2411a . . . 113.4 ?
O241 C2411 H2411b . . . 110.9 ?
C2412 C2411 H2411a . . . 110.6 ?
C2412 C2411 H2411b . . . 106.3 ?
H2411a C2411 H2411b . . . 106.7 ?
C2411 C2412 H2412a . . . 113.9 ?
C2411 C2412 H2412b . . . 108.2 ?
C2411 C2412 H2412c . . . 110.2 ?
H2412a C2412 H2412b . . . 102.5 ?
H2412a C2412 H2412c . . . 114.2 ?
H2412b C2412 H2412c . . . 107.1 ?
O241 C241 C242 . . . 119.2(2) ?
O241 C241 C246 . . . 118.9(2) ?
C242 C241 C246 . . . 121.8(3) ?
C241 C242 C243 . . . 117.8(3) ?
C241 C242 C24 . . . 122.2(3) ?
C243 C242 C24 . . . 119.9(3) ?
C242 C243 C244 . . . 122.8(3) ?
C242 C243 H243 . . . 117.2 ?
C244 C243 H243 . . . 119.0 ?
C243 C244 C2441 . . . 120.9(3) ?
C243 C244 C245 . . . 117.0(3) ?
C2441 C244 C245 . . . 122.0(3) ?
C244 C2441 C2442 . . . 113.8(4) ?
C244 C2441 C2443 . . . 112.2(5) ?
C244 C2441 C2444 . . . 108.3(4) ?
C244 C2441 C2442' . . . 108.8(4) ?
C244 C2441 C2443' . . . 110.6(6) ?
C244 C2441 C2444' . . . 106.4(5) ?
C2442 C2441 C2443 . . . 107.9(5) ?
C2442 C2441 C2444 . . . 106.0(5) ?
C2443 C2441 C2444 . . . 108.2(5) ?
C2442' C2441 C2443' . . . 108.0(8) ?
C2442' C2441 C2444' . . . 107.6(7) ?
C2443' C2441 C2444' . . . 115.3(8) ?
C2441 C2442 H2442a . . . 108.2 ?
C2441 C2442 H2442b . . . 107.2 ?
C2441 C2442 H2442c . . . 112.5 ?
H2442a C2442 H2442b . . . 111.5 ?
H2442a C2442 H2442c . . . 109.6 ?
H2442b C2442 H2442c . . . 107.7 ?
C2441 C2443 H2443a . . . 106.8 ?
C2441 C2443 H2443b . . . 110.0 ?
C2441 C2443 H2443c . . . 113.0 ?
H2443a C2443 H2443b . . . 106.9 ?
H2443a C2443 H2443c . . . 107.4 ?
H2443b C2443 H2443c . . . 112.4 ?
C2441 C2444 H2444a . . . 111.4 ?
C2441 C2444 H2444b . . . 109.6 ?
C2441 C2444 H2444c . . . 109.5 ?
H2444a C2444 H2444b . . . 108.3 ?
H2444a C2444 H2444c . . . 110.1 ?
H2444b C2444 H2444c . . . 107.8 ?
C2441 C2442' H2442'a . . . 106.6 ?
C2441 C2442' H2442'b . . . 109.8 ?
C2441 C2442' H2442'c . . . 107.2 ?
H2442'a C2442' H2442'b . . . 110.6 ?
H2442'a C2442' H2442'c . . . 108.8 ?
H2442'b C2442' H2442'c . . . 113.5 ?
C2441 C2443' H2443'a . . . 106.4 ?
C2441 C2443' H2443'b . . . 116.5 ?
C2441 C2443' H2443'c . . . 111.2 ?
H2443'a C2443' H2443'b . . . 109.5 ?
H2443'a C2443' H2443'c . . . 99.7 ?
H2443'b C2443' H2443'c . . . 112.1 ?
C2441 C2444' H2444'a . . . 113.2 ?
C2441 C2444' H2444'b . . . 105.8 ?
C2441 C2444' H2444'c . . . 104.0 ?
H2444'a C2444' H2444'b . . . 114.5 ?
H2444'a C2444' H2444'c . . . 114.2 ?
H2444'b C2444' H2444'c . . . 104.1 ?
C244 C245 C246 . . . 122.8(3) ?
C244 C245 H245 . . . 116.9 ?
C246 C245 H245 . . . 119.3 ?
C23 C246 C241 . . . 121.8(3) ?
C23 C246 C245 . . . 120.5(2) ?
C241 C246 C245 . . . 117.6(3) ?
C216 C24 C242 . . . 111.8(2) ?
C216 C24 H24a . . . 105.0 ?
C216 C24 H24b . . . 107.5 ?
C242 C24 H24a . . . 107.0 ?
C242 C24 H24b . . . 106.6 ?
H24a C24 H24b . . . 118.9 ?
C102 C101 H101a . . . 92.2 ?
C102 C101 H101b . . . 110.1 ?
C102 C101 H101c . . . 117.3 ?
C103 C101 H101a . . . 127.9 ?
C103 C101 H101b . . . 106.2 ?
C103 C101 H101c . . . 83.5 ?
H101a C101 H101b . . . 118.2 ?
H101a C101 H101c . . . 97.0 ?
H101b C101 H101c . . . 119 ?
C101 C102 O102 . . . 117.6(11) ?
C101 C102 C103 . . . 94.7(11) ?
O102 C102 C103 . . . 108.4(8) ?
C102 C103 H103a . . . 112.4 ?
C102 C103 H103b . . . 113.0 ?
C102 C103 H103c . . . 121.2 ?
H103a C103 H103b . . . 99.3 ?
H103a C103 H103c . . . 104.6 ?
H103b C103 H103c . . . 103.6 ?
C202 C201 H201a . . . 109.7 ?
C202 C201 H201b . . . 112.8 ?
C202 C201 H201c . . . 113.1 ?
H201a C201 H201b . . . 105.0 ?
H201a C201 H201c . . . 106.7 ?
H201b C201 H201c . . . 108.9 ?
C201 C202 O202 . . . 122.5(6) ?
C201 C202 C203 . . . 122.5(7) ?
O202 C202 C203 . . . 115.0(6) ?
C202 C203 H203a . . . 111.8 ?
C202 C203 H203b . . . 109.5 ?
C202 C203 H203c . . . 113.2 ?
H203a C203 H203b . . . 106.8 ?
H203a C203 H203c . . . 108.6 ?
H203b C203 H203c . . . 106.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O111 C111 . . 1.369(3) ?
O111 H111 . . 1.022 ?
C111 C112 . . 1.391(5) ?
C111 C116 . . 1.394(5) ?
C112 C113 . . 1.387(4) ?
C112 C11 . . 1.527(5) ?
C113 C114 . . 1.379(5) ?
C113 H113 . . .955 ?
C114 C1141 . . 1.526(5) ?
C114 C115 . . 1.390(6) ?
C1141 C1142 . . 1.481(9) ?
C1141 C1143 . . 1.509(8) ?
C1141 C1144 . . 1.534(9) ?
C1142 H1142a . . 1.009 ?
C1142 H1142b . . .856 ?
C1142 H1142c . . 1.009 ?
C1143 H1143a . . .874 ?
C1143 H1143b . . 1.211 ?
C1143 H1143c . . .970 ?
C1144 H1144a . . 1.060 ?
C1144 H1144b . . .898 ?
C1144 H1144c . . .941 ?
C115 C116 . . 1.403(4) ?
C115 H115 . . 1.010 ?
C116 C14 . . 1.511(5) ?
C11 C126 . . 1.510(5) ?
C11 H11a . . .931 ?
C11 H11b . . .994 ?
O121 C1211 . . 1.436(3) ?
O121 C121 . . 1.402(3) ?
C1211 C1212 . . 1.471(6) ?
C1211 H1211a . . 1.003 ?
C1211 H1211b . . .979 ?
C1212 H1212a . . 1.130 ?
C1212 H1212b . . .992 ?
C1212 H1212c . . .836 ?
C121 C122 . . 1.373(4) ?
C121 C126 . . 1.381(4) ?
C122 C123 . . 1.396(4) ?
C122 C12 . . 1.528(4) ?
C123 C124 . . 1.387(5) ?
C123 H123 . . 1.020 ?
C124 C1241 . . 1.538(5) ?
C124 C125 . . 1.385(5) ?
C1241 C1242 . . 1.479(13) ?
C1241 C1243 . . 1.561(9) ?
C1241 C1244 . . 1.537(9) ?
C1241 C1242' . . 1.570(15) ?
C1241 C1243' . . 1.33(3) ?
C1241 C1244' . . 1.576(12) ?
C1242 H1242a . . .735 ?
C1242 H1242b . . 1.274 ?
C1242 H1242c . . .989 ?
C1243 H1243a . . .931 ?
C1243 H1243b . . .994 ?
C1243 H1243c . . .932 ?
C1244 H1244a . . .861 ?
C1244 H1244b . . 1.139 ?
C1244 H1244c . . .951 ?
C1242' H1242'a . . .751 ?
C1242' H1242'b . . 1.162 ?
C1242' H1242'c . . 1.035 ?
C1243' H1243'a . . .76 ?
C1243' H1243'b . . 1.37 ?
C1243' H1243'c . . 1.09 ?
C1244' H1244'a . . .602 ?
C1244' H1244'b . . 1.308 ?
C1244' H1244'c . . 1.092 ?
C125 C126 . . 1.401(5) ?
C125 H125 . . .964 ?
C12 C136 . . 1.526(4) ?
C12 H12a . . .928 ?
C12 H12b . . .984 ?
O131 C131 . . 1.379(3) ?
O131 H131 . . 1.054 ?
C131 C132 . . 1.404(4) ?
C131 C136 . . 1.390(5) ?
C132 C133 . . 1.378(4) ?
C132 C13 . . 1.520(5) ?
C133 C134 . . 1.402(5) ?
C133 H133 . . .936 ?
C134 C1341 . . 1.541(4) ?
C134 C135 . . 1.384(4) ?
C1341 C1342 . . 1.518(5) ?
C1341 C1343 . . 1.553(6) ?
C1341 C1344 . . 1.511(6) ?
C1342 H1342a . . .971 ?
C1342 H1342b . . .963 ?
C1342 H1342c . . .984 ?
C1343 H1343a . . .987 ?
C1343 H1343b . . .981 ?
C1343 H1343c . . .931 ?
C1344 H1344a . . .986 ?
C1344 H1344b . . .917 ?
C1344 H1344c . . 1.002 ?
C135 C136 . . 1.385(4) ?
C135 H135 . . 1.050 ?
C13 C146 . . 1.509(5) ?
C13 H13a . . .945 ?
C13 H13b . . 1.028 ?
O141 C1411 . . 1.442(4) ?
O141 C141 . . 1.398(3) ?
C1411 C1412 . . 1.481(5) ?
C1411 H1411a . . 1.036 ?
C1411 H1411b . . .969 ?
C1412 H1412a . . .948 ?
C1412 H1412b . . .965 ?
C1412 H1412c . . .974 ?
C141 C142 . . 1.392(5) ?
C141 C146 . . 1.389(4) ?
C142 C143 . . 1.389(4) ?
C142 C14 . . 1.517(5) ?
C143 C144 . . 1.384(5) ?
C143 H143 . . 1.013 ?
C144 C1441 . . 1.543(5) ?
C144 C145 . . 1.396(5) ?
C1441 C1442 . . 1.513(8) ?
C1441 C1443 . . 1.550(9) ?
C1441 C1444 . . 1.513(8) ?
C1442 H1442a . . 1.061 ?
C1442 H1442b . . .845 ?
C1442 H1442c . . .997 ?
C1443 H1443a . . .993 ?
C1443 H1443b . . .959 ?
C1443 H1443c . . .896 ?
C1444 H1444a . . 1.080 ?
C1444 H1444b . . .898 ?
C1444 H1444c . . .914 ?
C145 C146 . . 1.396(4) ?
C145 H145 . . 1.039 ?
C14 H14a . . 1.073 ?
C14 H14b . . 1.024 ?
O211 C211 . . 1.370(4) ?
O211 H211 . . 1.055 ?
C211 C212 . . 1.394(4) ?
C211 C216 . . 1.400(4) ?
C212 C213 . . 1.379(5) ?
C212 C21 . . 1.523(4) ?
C213 C214 . . 1.409(4) ?
C213 H213 . . 1.178 ?
C214 C2141 . . 1.525(6) ?
C214 C215 . . 1.399(5) ?
C2141 C2142 . . 1.429(12) ?
C2141 C2143 . . 1.585(7) ?
C2141 C2144 . . 1.492(9) ?
C2142 H2142a . . .888 ?
C2142 H2142b . . 1.025 ?
C2142 H2142c . . .943 ?
C2143 H2143a . . .954 ?
C2143 H2143b . . .931 ?
C2143 H2143c . . .947 ?
C2144 H2144a . . .942 ?
C2144 H2144b . . .937 ?
C2144 H2144c . . .956 ?
C215 C216 . . 1.373(5) ?
C215 H215 . . 1.059 ?
C216 C24 . . 1.515(5) ?
C21 C226 . . 1.519(3) ?
C21 H21a . . 1.029 ?
C21 H21b . . .969 ?
O221 C221 . . 1.392(3) ?
O221 C2211 . . 1.444(4) ?
C221 C222 . . 1.388(3) ?
C221 C226 . . 1.387(4) ?
C2211 C2212 . . 1.468(6) ?
C2211 H2211a . . .945 ?
C2211 H2211b . . 1.082 ?
C2212 H2212a . . .968 ?
C2212 H2212b . . .977 ?
C2212 H2212c . . .974 ?
C222 C223 . . 1.383(4) ?
C222 C22 . . 1.516(5) ?
C223 C224 . . 1.396(5) ?
C223 H223 . . .920 ?
C224 C2241 . . 1.530(5) ?
C224 C225 . . 1.393(4) ?
C2241 C2242 . . 1.462(11) ?
C2241 C2243 . . 1.573(12) ?
C2241 C2244 . . 1.524(9) ?
C2241 C2242' . . 1.574(15) ?
C2241 C2243' . . 1.415(15) ?
C2241 C2244' . . 1.586(14) ?
C2242 C2242' . . .871(19) ?
C2242 C2244' . . 1.704(18) ?
C2242 H2242a . . .977 ?
C2242 H2242b . . .960 ?
C2242 H2242c . . .942 ?
C2243 H2243a . . .945 ?
C2243 H2243b . . .973 ?
C2243 H2243c . . .961 ?
C2244 H2244a . . 1.037 ?
C2244 H2244b . . .875 ?
C2244 H2244c . . .975 ?
C2242' H2242'a . . .972 ?
C2242' H2242'b . . .944 ?
C2242' H2242'c . . .961 ?
C2243' H2243'a . . 1.02 ?
C2243' H2243'b . . .928 ?
C2243' H2243'c . . .945 ?
C2244' H2244'a . . 1.108 ?
C2244' H2244'b . . .782 ?
C2244' H2244'c . . .978 ?
C225 C226 . . 1.383(4) ?
C225 H225 . . .983 ?
C22 C236 . . 1.526(4) ?
C22 H22a . . .926 ?
C22 H22b . . .971 ?
O231 C231 . . 1.370(3) ?
O231 H231 . . .9786 ?
C231 C232 . . 1.393(4) ?
C231 C236 . . 1.398(4) ?
C232 C233 . . 1.388(4) ?
C232 C23 . . 1.529(4) ?
C233 C234 . . 1.381(4) ?
C233 H233 . . 1.043 ?
C234 C2341 . . 1.543(4) ?
C234 C235 . . 1.397(5) ?
C2341 C2342 . . 1.511(7) ?
C2341 C2343 . . 1.511(7) ?
C2341 C2344 . . 1.530(6) ?
C2342 H2342a . . 1.004 ?
C2342 H2342b . . .895 ?
C2342 H2342c . . .999 ?
C2343 H2343a . . 1.029 ?
C2343 H2343b . . 1.036 ?
C2343 H2343c . . .869 ?
C2344 H2344a . . .936 ?
C2344 H2344b . . .947 ?
C2344 H2344c . . .997 ?
C235 C236 . . 1.382(4) ?
C235 H235 . . .993 ?
C23 C246 . . 1.519(4) ?
C23 H23a . . 1.108 ?
C23 H23b . . .978 ?
O241 C2411 . . 1.434(4) ?
O241 C241 . . 1.389(3) ?
C2411 C2412 . . 1.486(5) ?
C2411 H2411a . . .961 ?
C2411 H2411b . . .979 ?
C2412 H2412a . . .955 ?
C2412 H2412b . . 1.039 ?
C2412 H2412c . . .916 ?
C241 C242 . . 1.395(4) ?
C241 C246 . . 1.392(4) ?
C242 C243 . . 1.384(4) ?
C242 C24 . . 1.523(4) ?
C243 C244 . . 1.395(4) ?
C243 H243 . . 1.038 ?
C244 C2441 . . 1.532(5) ?
C244 C245 . . 1.383(4) ?
C2441 C2442 . . 1.524(8) ?
C2441 C2443 . . 1.495(10) ?
C2441 C2444 . . 1.571(7) ?
C2441 C2442' . . 1.534(9) ?
C2441 C2443' . . 1.480(14) ?
C2441 C2444' . . 1.507(15) ?
C2442 C2442' . . 1.214(16) ?
C2442 C2444' . . 1.547(12) ?
C2442 H2442a . . .927 ?
C2442 H2442b . . .950 ?
C2442 H2442c . . .958 ?
C2443 H2443a . . .994 ?
C2443 H2443b . . .937 ?
C2443 H2443c . . .926 ?
C2444 H2444a . . .943 ?
C2444 H2444b . . .971 ?
C2444 H2444c . . .953 ?
C2442' H2442'a . . .970 ?
C2442' H2442'b . . .917 ?
C2442' H2442'c . . .941 ?
C2443' H2443'a . . 1.029 ?
C2443' H2443'b . . .868 ?
C2443' H2443'c . . .994 ?
C2444' H2444'a . . .861 ?
C2444' H2444'b . . .983 ?
C2444' H2444'c . . .989 ?
C245 C246 . . 1.396(4) ?
C245 H245 . . 1.135 ?
C24 H24a . . .908 ?
C24 H24b . . .897 ?
C101 C102 . . 1.11(2) ?
C101 H101a . . 1.056 ?
C101 H101b . . .84 ?
C101 H101c . . .967 ?
C102 O102 . . 1.535(8) ?
C102 C103 . . 1.234(14) ?
C103 H103a . . 1.011 ?
C103 H103b . . 1.025 ?
C103 H103c . . .948 ?
C201 C202 . . 1.134(12) ?
C201 H201a . . .991 ?
C201 H201b . . .964 ?
C201 H201c . . .942 ?
C202 O202 . . 1.508(7) ?
C202 C203 . . 1.312(9) ?
C203 H203a . . .955 ?
C203 H203b . . .978 ?
C203 H203c . . .956 ?
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
? ? ? ? ? ? ? ? ? ?
