#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202634.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_2202634
loop_
_publ_author_name
'Bern\`es, Sylvain'
'Torrens, Hugo'
'L\'opez-Giral, Angela'
'Buttenklepper, Alfredo'
_publ_section_title
;
Pregnenolone hemisuccinate: a P1 structure with Z' = 4
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1372
_journal_page_last               o1375
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C25 H36 O5'
_chemical_formula_moiety         'C25 H36 O5'
_chemical_formula_sum            'C25 H36 O5'
_chemical_formula_weight         416.54
_chemical_melting_point          453.0(10)
_chemical_name_common            'Pregnenolone hemisuccinate'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                96.925(9)
_cell_angle_beta                 104.907(6)
_cell_angle_gamma                95.201(8)
_cell_formula_units_Z            4
_cell_length_a                   11.4692(10)
_cell_length_b                   11.8174(12)
_cell_length_c                   17.6837(14)
_cell_measurement_temperature    298.0(10)
_cell_volume                     2280.7(4)
_diffrn_ambient_temperature      298.0(10)
_exptl_crystal_density_diffrn    1.213
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '452-454 K' was changed to
'453.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2202634
loop_
_symmetry_equiv_pos_as_xyz
'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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.6706(8) -0.0481(7) 0.7730(7) 0.140(4) Uani d U 1 . . C
H1A 0.5918 -0.0475 0.7837 0.168 Uiso calc R 1 . . H
H1B 0.6653 -0.0178 0.7238 0.168 Uiso calc R 1 . . H
C2 0.6981(8) -0.1730(7) 0.7623(7) 0.125(3) Uani d U 1 . . C
H2A 0.6954 -0.2071 0.8091 0.150 Uiso calc R 1 . . H
H2B 0.6373 -0.2175 0.7174 0.150 Uiso calc R 1 . . H
C3 0.8206(8) -0.1750(5) 0.7490(4) 0.087(2) Uani d U 1 . . C
H3A 0.8234 -0.1432 0.7007 0.104 Uiso calc R 1 . . H
C4 0.9173(7) -0.1090(5) 0.8195(4) 0.0810(18) Uani d U 1 . . C
H4A 0.9966 -0.1103 0.8095 0.097 Uiso calc R 1 . . H
H4B 0.9182 -0.1452 0.8660 0.097 Uiso calc R 1 . . H
C5 0.8920(5) 0.0151(5) 0.8343(3) 0.0639(14) Uani d U 1 . . C
C6 0.9754(6) 0.1001(6) 0.8398(4) 0.0795(18) Uani d U 1 . . C
H6A 1.0501 0.0814 0.8341 0.095 Uiso calc R 1 . . H
C7 0.9627(6) 0.2240(5) 0.8542(4) 0.0715(16) Uani d U 1 . . C
H7A 0.9598 0.2565 0.8061 0.086 Uiso calc R 1 . . H
H7B 1.0339 0.2629 0.8946 0.086 Uiso calc R 1 . . H
C8 0.8507(4) 0.2464(4) 0.8802(3) 0.0525(12) Uani d U 1 . . C
H8A 0.8654 0.2364 0.9360 0.063 Uiso calc R 1 . . H
C9 0.7438(5) 0.1585(5) 0.8312(4) 0.0772(18) Uani d U 1 . . C
H9A 0.7377 0.1652 0.7757 0.093 Uiso calc R 1 . . H
C10 0.7673(6) 0.0331(5) 0.8410(4) 0.0786(18) Uani d U 1 . . C
C11 0.6225(6) 0.1858(7) 0.8450(8) 0.161(5) Uani d U 1 . . C
H11A 0.6213 0.1738 0.8981 0.193 Uiso calc R 1 . . H
H11B 0.5569 0.1337 0.8079 0.193 Uiso calc R 1 . . H
C12 0.6012(7) 0.3133(8) 0.8343(9) 0.167(5) Uani d U 1 . . C
H12A 0.5981 0.3250 0.7805 0.200 Uiso calc R 1 . . H
H12B 0.5242 0.3285 0.8441 0.200 Uiso calc R 1 . . H
C13 0.7045(6) 0.3948(6) 0.8921(5) 0.092(2) Uani d U 1 . . C
C14 0.8208(5) 0.3678(5) 0.8723(3) 0.0570(13) Uani d U 1 . . C
H14A 0.8069 0.3736 0.8159 0.068 Uiso calc R 1 . . H
C15 0.9135(5) 0.4704(5) 0.9155(4) 0.0675(15) Uani d U 1 . . C
H15A 0.9756 0.4829 0.8881 0.081 Uiso calc R 1 . . H
H15B 0.9521 0.4588 0.9692 0.081 Uiso calc R 1 . . H
C16 0.8396(6) 0.5724(5) 0.9156(4) 0.0785(17) Uani d U 1 . . C
H16A 0.8644 0.6276 0.8846 0.094 Uiso calc R 1 . . H
H16B 0.8512 0.6106 0.9692 0.094 Uiso calc R 1 . . H
C17 0.7057(6) 0.5213(6) 0.8787(6) 0.100(2) Uani d U 1 . . C
H17A 0.6925 0.5191 0.8215 0.120 Uiso calc R 1 . . H
C18 0.7144(10) 0.3866(8) 0.9819(7) 0.136(4) Uani d U 1 . . C
H18A 0.7526 0.3203 0.9962 0.204 Uiso calc R 1 . . H
H18B 0.6344 0.3798 0.9898 0.204 Uiso calc R 1 . . H
H18C 0.7621 0.4545 1.0144 0.204 Uiso calc R 1 . . H
C19 0.7605(11) -0.0003(7) 0.9229(6) 0.130(4) Uani d U 1 . . C
H19A 0.8262 0.0433 0.9641 0.195 Uiso calc R 1 . . H
H19B 0.7666 -0.0808 0.9228 0.195 Uiso calc R 1 . . H
H19C 0.6844 0.0161 0.9322 0.195 Uiso calc R 1 . . H
O20 0.8426(5) -0.2954(4) 0.7413(3) 0.0918(14) Uani d U 1 . . O
C21 0.8937(6) -0.3318(5) 0.6858(4) 0.0723(16) Uani d U 1 . . C
O22 0.9151(10) -0.2736(5) 0.6422(6) 0.203(5) Uani d U 1 . . O
C23 0.9162(6) -0.4523(5) 0.6856(3) 0.0674(15) Uani d U 1 . . C
H23A 0.8457 -0.4972 0.6925 0.081 Uiso calc R 1 . . H
H23B 0.9849 -0.4570 0.7300 0.081 Uiso calc R 1 . . H
C24 0.9419(9) -0.5029(6) 0.6106(5) 0.095(2) Uani d U 1 . . C
H24A 0.8743 -0.4943 0.5665 0.114 Uiso calc R 1 . . H
H24B 1.0135 -0.4581 0.6049 0.114 Uiso calc R 1 . . H
C25 0.9617(6) -0.6237(5) 0.6040(4) 0.0687(15) Uani d U 1 . . C
O26 0.9666(5) -0.6815(4) 0.6556(3) 0.0868(13) Uani d U 1 . . O
O27 0.9703(7) -0.6656(4) 0.5356(3) 0.129(2) Uani d U 1 . . O
H27 0.9730 -0.7394 0.5203 0.193 Uiso d R 1 . . H
C28 0.6143(8) 0.5881(8) 0.8987(9) 0.154(5) Uani d U 1 . . C
O29 0.6307(9) 0.6800(11) 0.9559(7) 0.224(5) Uani d U 1 . . O
C30 0.5165(8) 0.5820(9) 0.8340(7) 0.135(4) Uani d U 1 . . C
H30A 0.5051 0.5080 0.8022 0.202 Uiso calc R 1 . . H
H30B 0.5311 0.6408 0.8033 0.202 Uiso calc R 1 . . H
H30C 0.4450 0.5929 0.8512 0.202 Uiso calc R 1 . . H
C101 0.3005(5) 0.3165(4) 0.5268(3) 0.0603(13) Uani d U 1 . . C
H10A 0.2324 0.2813 0.4827 0.072 Uiso calc R 1 . . H
H10B 0.2914 0.2848 0.5733 0.072 Uiso calc R 1 . . H
C102 0.2944(6) 0.4449(5) 0.5403(4) 0.0722(16) Uani d U 1 . . C
H10C 0.2957 0.4769 0.4925 0.087 Uiso calc R 1 . . H
H10D 0.2191 0.4589 0.5531 0.087 Uiso calc R 1 . . H
C103 0.4001(6) 0.5018(4) 0.6067(3) 0.0617(14) Uani d U 1 . . C
H10E 0.3963 0.4712 0.6552 0.074 Uiso calc R 1 . . H
C104 0.5205(6) 0.4826(5) 0.5899(4) 0.0723(16) Uani d U 1 . . C
H10F 0.5290 0.5210 0.5457 0.087 Uiso calc R 1 . . H
H10G 0.5866 0.5157 0.6358 0.087 Uiso calc R 1 . . H
C105 0.5282(5) 0.3555(5) 0.5703(3) 0.0628(14) Uani d U 1 . . C
C106 0.6222(6) 0.3101(5) 0.6044(5) 0.095(2) Uani d U 1 . . C
H10H 0.6835 0.3594 0.6418 0.114 Uiso calc R 1 . . H
C107 0.6443(7) 0.1867(5) 0.5909(6) 0.112(3) Uani d U 1 . . C
H10I 0.6397 0.1511 0.6369 0.135 Uiso calc R 1 . . H
H10J 0.7255 0.1837 0.5845 0.135 Uiso calc R 1 . . H
C108 0.5509(5) 0.1187(4) 0.5171(4) 0.0641(14) Uani d U 1 . . C
H10K 0.5732 0.1363 0.4695 0.077 Uiso calc R 1 . . H
C109 0.4247(4) 0.1545(4) 0.5150(3) 0.0492(11) Uani d U 1 . . C
H10L 0.4118 0.1438 0.5665 0.059 Uiso calc R 1 . . H
C110 0.4186(5) 0.2835(4) 0.5095(3) 0.0513(11) Uani d U 1 . . C
C111 0.3229(5) 0.0730(4) 0.4531(3) 0.0620(14) Uani d U 1 . . C
H11C 0.2450 0.0910 0.4598 0.074 Uiso calc R 1 . . H
H11D 0.3259 0.0872 0.4007 0.074 Uiso calc R 1 . . H
C112 0.3303(5) -0.0538(4) 0.4578(3) 0.0573(13) Uani d U 1 . . C
H11E 0.3170 -0.0709 0.5075 0.069 Uiso calc R 1 . . H
H11F 0.2666 -0.0994 0.4151 0.069 Uiso calc R 1 . . H
C113 0.4528(4) -0.0865(4) 0.4521(3) 0.0503(11) Uani d U 1 . . C
C114 0.5481(5) -0.0098(4) 0.5200(4) 0.0640(14) Uani d U 1 . . C
H11G 0.5263 -0.0228 0.5686 0.077 Uiso calc R 1 . . H
C115 0.6670(6) -0.0631(5) 0.5232(6) 0.097(2) Uani d U 1 . . C
H11H 0.7073 -0.0348 0.4860 0.117 Uiso calc R 1 . . H
H11I 0.7223 -0.0465 0.5759 0.117 Uiso calc R 1 . . H
C116 0.6227(7) -0.1930(6) 0.4998(6) 0.106(3) Uani d U 1 . . C
H11J 0.6525 -0.2247 0.4562 0.127 Uiso calc R 1 . . H
H11K 0.6517 -0.2334 0.5443 0.127 Uiso calc R 1 . . H
C117 0.4828(5) -0.2055(4) 0.4752(3) 0.0604(13) Uani d U 1 . . C
H11L 0.4546 -0.2160 0.5220 0.072 Uiso calc R 1 . . H
C118 0.4697(7) -0.0759(6) 0.3711(4) 0.0844(19) Uani d U 1 . . C
H11M 0.4154 -0.1346 0.3326 0.127 Uiso calc R 1 . . H
H11N 0.5522 -0.0848 0.3715 0.127 Uiso calc R 1 . . H
H11O 0.4521 -0.0017 0.3580 0.127 Uiso calc R 1 . . H
C119 0.4189(7) 0.3091(5) 0.4269(3) 0.0797(18) Uani d U 1 . . C
H11P 0.4841 0.2761 0.4113 0.120 Uiso calc R 1 . . H
H11Q 0.4299 0.3908 0.4276 0.120 Uiso calc R 1 . . H
H11R 0.3428 0.2767 0.3900 0.120 Uiso calc R 1 . . H
O120 0.3981(4) 0.6263(3) 0.6193(2) 0.0691(10) Uani d U 1 . . O
C121 0.3312(8) 0.6673(6) 0.6611(4) 0.090(2) Uani d U 1 . . C
O122 0.2560(8) 0.6054(5) 0.6816(4) 0.130(2) Uani d U 1 . . O
C123 0.3360(6) 0.7938(4) 0.6721(4) 0.0701(16) Uani d U 1 . . C
H12C 0.4188 0.8276 0.6781 0.084 Uiso calc R 1 . . H
H12D 0.2847 0.8160 0.6249 0.084 Uiso calc R 1 . . H
C124 0.2966(8) 0.8411(5) 0.7410(4) 0.090(2) Uani d U 1 . . C
H12E 0.3495 0.8200 0.7881 0.108 Uiso calc R 1 . . H
H12F 0.2150 0.8048 0.7356 0.108 Uiso calc R 1 . . H
C125 0.2964(6) 0.9682(5) 0.7532(4) 0.0663(14) Uani d U 1 . . C
O126 0.3080(5) 1.0290(3) 0.7052(3) 0.0848(13) Uani d U 1 . . O
O127 0.2792(6) 1.0076(4) 0.8208(3) 0.1082(18) Uani d U 1 . . O
H127 0.2739 1.0800 0.8346 0.162 Uiso d R 1 . . H
C128 0.4260(6) -0.3094(5) 0.4113(4) 0.0697(15) Uani d U 1 . . C
O129 0.4875(5) -0.3674(5) 0.3810(4) 0.132(2) Uani d U 1 . . O
C130 0.2937(6) -0.3363(5) 0.3882(4) 0.0810(18) Uani d U 1 . . C
H13A 0.2715 -0.4160 0.3659 0.121 Uiso calc R 1 . . H
H13B 0.2587 -0.2895 0.3497 0.121 Uiso calc R 1 . . H
H13C 0.2638 -0.3212 0.4339 0.121 Uiso calc R 1 . . H
C201 0.7393(6) 0.3831(5) 0.3476(5) 0.0783(18) Uani d U 1 . . C
H20A 0.6549 0.3517 0.3234 0.094 Uiso calc R 1 . . H
H20B 0.7654 0.3533 0.3972 0.094 Uiso calc R 1 . . H
C202 0.7467(6) 0.5135(5) 0.3656(5) 0.0846(19) Uani d U 1 . . C
H20C 0.7121 0.5441 0.3175 0.101 Uiso calc R 1 . . H
H20D 0.7005 0.5336 0.4031 0.101 Uiso calc R 1 . . H
C203 0.8769(5) 0.5642(4) 0.3996(3) 0.0613(14) Uani d U 1 . . C
H20E 0.9106 0.5351 0.4493 0.074 Uiso calc R 1 . . H
C204 0.9507(5) 0.5339(4) 0.3425(3) 0.0539(12) Uani d U 1 . . C
H20F 1.0348 0.5670 0.3655 0.065 Uiso calc R 1 . . H
H20G 0.9196 0.5649 0.2940 0.065 Uiso calc R 1 . . H
C205 0.9428(4) 0.4038(4) 0.3247(3) 0.0473(11) Uani d U 1 . . C
C206 1.0432(5) 0.3533(4) 0.3400(3) 0.0534(12) Uani d U 1 . . C
H20H 1.1170 0.4001 0.3617 0.064 Uiso calc R 1 . . H
C207 1.0462(4) 0.2275(4) 0.3251(3) 0.0547(12) Uani d U 1 . . C
H20I 1.0637 0.1984 0.3753 0.066 Uiso calc R 1 . . H
H20J 1.1116 0.2130 0.3012 0.066 Uiso calc R 1 . . H
C208 0.9276(4) 0.1627(4) 0.2713(3) 0.0430(10) Uani d U 1 . . C
H20K 0.9215 0.1751 0.2167 0.052 Uiso calc R 1 . . H
C209 0.8206(4) 0.2078(4) 0.2965(3) 0.0490(11) Uani d U 1 . . C
H20L 0.8347 0.1995 0.3525 0.059 Uiso calc R 1 . . H
C210 0.8159(5) 0.3391(4) 0.2927(3) 0.0534(12) Uani d U 1 . . C
C211 0.6975(5) 0.1340(5) 0.2531(4) 0.0728(17) Uani d U 1 . . C
H21A 0.6744 0.1467 0.1984 0.087 Uiso calc R 1 . . H
H21B 0.6354 0.1586 0.2774 0.087 Uiso calc R 1 . . H
C212 0.7027(5) 0.0036(4) 0.2557(4) 0.0683(16) Uani d U 1 . . C
H21C 0.7134 -0.0108 0.3098 0.082 Uiso calc R 1 . . H
H21D 0.6261 -0.0390 0.2238 0.082 Uiso calc R 1 . . H
C213 0.8064(4) -0.0390(4) 0.2252(3) 0.0502(12) Uani d U 1 . . C
C214 0.9241(4) 0.0357(4) 0.2756(3) 0.0428(10) Uani d U 1 . . C
H21E 0.9269 0.0283 0.3307 0.051 Uiso calc R 1 . . H
C215 1.0260(5) -0.0278(4) 0.2577(4) 0.0634(14) Uani d U 1 . . C
H21F 1.0993 -0.0102 0.3014 0.076 Uiso calc R 1 . . H
H21G 1.0445 -0.0078 0.2101 0.076 Uiso calc R 1 . . H
C216 0.9740(5) -0.1557(5) 0.2463(4) 0.0707(16) Uani d U 1 . . C
H21H 0.9838 -0.1958 0.1976 0.085 Uiso calc R 1 . . H
H21I 1.0162 -0.1919 0.2900 0.085 Uiso calc R 1 . . H
C217 0.8397(5) -0.1600(4) 0.2429(4) 0.0611(13) Uani d U 1 . . C
H21J 0.8323 -0.1670 0.2962 0.073 Uiso calc R 1 . . H
C218 0.7841(7) -0.0341(5) 0.1377(4) 0.0814(18) Uani d U 1 . . C
H21K 0.7062 -0.0759 0.1097 0.122 Uiso calc R 1 . . H
H21L 0.8465 -0.0679 0.1190 0.122 Uiso calc R 1 . . H
H21M 0.7855 0.0445 0.1289 0.122 Uiso calc R 1 . . H
C219 0.7625(6) 0.3604(5) 0.2074(4) 0.0766(17) Uani d U 1 . . C
H21N 0.8101 0.3294 0.1744 0.115 Uiso calc R 1 . . H
H21O 0.7639 0.4415 0.2063 0.115 Uiso calc R 1 . . H
H21P 0.6801 0.3237 0.1881 0.115 Uiso calc R 1 . . H
O220 0.8801(4) 0.6892(3) 0.4156(2) 0.0672(10) Uani d U 1 . . O
C221 0.9780(6) 0.7478(5) 0.4683(3) 0.0615(14) Uani d U 1 . . C
O222 1.0639(4) 0.7066(3) 0.5018(3) 0.0784(12) Uani d U 1 . . O
C223 0.9667(6) 0.8746(5) 0.4792(4) 0.0777(18) Uani d U 1 . . C
H22A 1.0032 0.9107 0.4429 0.093 Uiso calc R 1 . . H
H22B 0.8812 0.8846 0.4655 0.093 Uiso calc R 1 . . H
C224 1.0240(7) 0.9330(5) 0.5593(4) 0.0782(18) Uani d U 1 . . C
H22C 1.1102 0.9261 0.5722 0.094 Uiso calc R 1 . . H
H22D 0.9900 0.8948 0.5958 0.094 Uiso calc R 1 . . H
C225 1.0080(6) 1.0568(5) 0.5708(3) 0.0670(15) Uani d U 1 . . C
O226 0.9956(7) 1.1142(4) 0.5189(3) 0.1100(19) Uani d U 1 . . O
O227 1.0057(6) 1.0975(4) 0.6405(3) 0.1071(18) Uani d U 1 . . O
H227 0.9991 1.1751 0.6552 0.161 Uiso d R 1 . . H
C228 0.7618(6) -0.2613(6) 0.1877(6) 0.094(2) Uani d U 1 . . C
O229 0.7984(6) -0.3193(5) 0.1432(5) 0.153(3) Uani d U 1 . . O
C230 0.6325(8) -0.2836(7) 0.1951(8) 0.149(5) Uani d U 1 . . C
H23C 0.6003 -0.3624 0.1745 0.224 Uiso calc R 1 . . H
H23D 0.5825 -0.2342 0.1656 0.224 Uiso calc R 1 . . H
H23E 0.6332 -0.2683 0.2498 0.224 Uiso calc R 1 . . H
C301 0.1501(5) -0.0855(4) 0.0273(4) 0.0671(15) Uani d U 1 . . C
H30D 0.1140 -0.0575 -0.0217 0.081 Uiso calc R 1 . . H
H30E 0.0928 -0.0817 0.0591 0.081 Uiso calc R 1 . . H
C302 0.1682(7) -0.2114(5) 0.0077(4) 0.0809(19) Uani d U 1 . . C
H30F 0.1936 -0.2436 0.0564 0.097 Uiso calc R 1 . . H
H30G 0.0916 -0.2548 -0.0236 0.097 Uiso calc R 1 . . H
C303 0.2607(7) -0.2223(5) -0.0366(4) 0.084(2) Uani d U 1 . . C
H30H 0.2337 -0.1941 -0.0873 0.100 Uiso calc R 1 . . H
C304 0.3819(6) -0.1557(5) 0.0113(4) 0.0791(18) Uani d U 1 . . C
H30I 0.4119 -0.1888 0.0592 0.095 Uiso calc R 1 . . H
H30J 0.4408 -0.1611 -0.0193 0.095 Uiso calc R 1 . . H
C305 0.3677(5) -0.0305(5) 0.0331(3) 0.0573(14) Uani d U 1 . . C
C306 0.4430(5) 0.0509(5) 0.0191(3) 0.0636(14) Uani d U 1 . . C
H30K 0.5015 0.0275 -0.0053 0.076 Uiso calc R 1 . . H
C307 0.4423(5) 0.1746(5) 0.0387(3) 0.0612(14) Uani d U 1 . . C
H30L 0.4161 0.2066 -0.0100 0.073 Uiso calc R 1 . . H
H30M 0.5247 0.2100 0.0653 0.073 Uiso calc R 1 . . H
C308 0.3594(4) 0.2057(4) 0.0915(3) 0.0458(11) Uani d U 1 . . C
H30N 0.4022 0.2011 0.1465 0.055 Uiso calc R 1 . . H
C309 0.2423(4) 0.1197(4) 0.0666(3) 0.0456(10) Uani d U 1 . . C
H30O 0.2061 0.1231 0.0104 0.055 Uiso calc R 1 . . H
C310 0.2664(4) -0.0054(4) 0.0715(3) 0.0485(11) Uani d U 1 . . C
C311 0.1486(5) 0.1575(4) 0.1095(4) 0.0574(13) Uani d U 1 . . C
H31A 0.0728 0.1069 0.0870 0.069 Uiso calc R 1 . . H
H31B 0.1774 0.1486 0.1648 0.069 Uiso calc R 1 . . H
C312 0.1234(5) 0.2813(4) 0.1046(3) 0.0569(12) Uani d U 1 . . C
H31C 0.0833 0.2883 0.0503 0.068 Uiso calc R 1 . . H
H31D 0.0689 0.3008 0.1367 0.068 Uiso calc R 1 . . H
C313 0.2394(4) 0.3647(4) 0.1331(3) 0.0482(11) Uani d U 1 . . C
C314 0.3268(4) 0.3267(4) 0.0861(3) 0.0487(11) Uani d U 1 . . C
H31E 0.2837 0.3263 0.0305 0.058 Uiso calc R 1 . . H
C315 0.4297(5) 0.4276(5) 0.1065(4) 0.0670(15) Uani d U 1 . . C
H31F 0.4910 0.4213 0.1546 0.080 Uiso calc R 1 . . H
H31G 0.4679 0.4310 0.0637 0.080 Uiso calc R 1 . . H
C316 0.3640(5) 0.5328(5) 0.1177(4) 0.0700(16) Uani d U 1 . . C
H31H 0.4027 0.5785 0.1689 0.084 Uiso calc R 1 . . H
H31I 0.3674 0.5802 0.0770 0.084 Uiso calc R 1 . . H
C317 0.2325(5) 0.4904(4) 0.1124(3) 0.0548(12) Uani d U 1 . . C
H31J 0.1864 0.4835 0.0567 0.066 Uiso calc R 1 . . H
C318 0.2923(6) 0.3709(5) 0.2226(3) 0.0641(14) Uani d U 1 . . C
H31K 0.3093 0.2960 0.2346 0.096 Uiso calc R 1 . . H
H31L 0.2347 0.3973 0.2493 0.096 Uiso calc R 1 . . H
H31M 0.3662 0.4234 0.2399 0.096 Uiso calc R 1 . . H
C319 0.3065(6) -0.0300(5) 0.1578(3) 0.0677(15) Uani d U 1 . . C
H31N 0.3796 0.0196 0.1860 0.102 Uiso calc R 1 . . H
H31O 0.3213 -0.1087 0.1577 0.102 Uiso calc R 1 . . H
H31P 0.2434 -0.0163 0.1831 0.102 Uiso calc R 1 . . H
O320 0.2853(6) -0.3420(4) -0.0499(2) 0.1014(18) Uani d U 1 . . O
C321 0.2294(6) -0.4072(5) -0.1147(4) 0.0652(14) Uani d U 1 . . C
O322 0.1502(6) -0.3744(4) -0.1636(3) 0.117(2) Uani d U 1 . . O
C323 0.2577(6) -0.5258(4) -0.1201(4) 0.0670(15) Uani d U 1 . . C
H32A 0.2041 -0.5705 -0.0973 0.080 Uiso calc R 1 . . H
H32B 0.3404 -0.5261 -0.0884 0.080 Uiso calc R 1 . . H
C324 0.2461(8) -0.5829(5) -0.2011(4) 0.087(2) Uani d U 1 . . C
H32C 0.3046 -0.5413 -0.2221 0.105 Uiso calc R 1 . . H
H32D 0.1657 -0.5762 -0.2338 0.105 Uiso calc R 1 . . H
C325 0.2645(5) -0.7061(5) -0.2095(3) 0.0595(13) Uani d U 1 . . C
O326 0.2692(4) -0.7646(3) -0.1583(2) 0.0737(11) Uani d U 1 . . O
O327 0.2751(6) -0.7463(3) -0.2792(3) 0.0997(17) Uani d U 1 . . O
H327 0.2932 -0.8307 -0.2855 0.150 Uiso d R 1 . . H
C328 0.1731(6) 0.5703(5) 0.1595(3) 0.0677(15) Uani d U 1 . . C
O329 0.2282(6) 0.6605(4) 0.1963(3) 0.1094(17) Uani d U 1 . . O
C330 0.0441(8) 0.5409(6) 0.1571(5) 0.101(2) Uani d U 1 . . C
H33A 0.0012 0.6056 0.1459 0.151 Uiso calc R 1 . . H
H33B 0.0389 0.5214 0.2074 0.151 Uiso calc R 1 . . H
H33C 0.0085 0.4765 0.1166 0.151 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.093(6) 0.070(5) 0.211(10) 0.011(4) -0.006(6) -0.057(6)
C2 0.099(6) 0.075(5) 0.173(8) 0.013(4) 0.018(6) -0.045(5)
C3 0.132(6) 0.052(4) 0.074(4) 0.030(4) 0.025(4) -0.004(3)
C4 0.089(4) 0.060(4) 0.097(5) 0.024(3) 0.022(4) 0.017(3)
C5 0.070(4) 0.063(3) 0.064(3) 0.018(3) 0.024(3) 0.013(3)
C6 0.066(4) 0.072(4) 0.113(5) 0.023(3) 0.044(4) 0.011(3)
C7 0.065(4) 0.064(4) 0.098(4) 0.013(3) 0.041(3) 0.017(3)
C8 0.049(3) 0.050(3) 0.058(3) 0.004(2) 0.017(2) 0.003(2)
C9 0.055(3) 0.064(4) 0.103(5) 0.009(3) 0.018(3) -0.019(3)
C10 0.073(4) 0.062(4) 0.098(5) 0.009(3) 0.028(3) -0.013(3)
C11 0.049(4) 0.085(5) 0.308(14) -0.014(4) 0.035(6) -0.088(7)
C12 0.052(4) 0.095(6) 0.294(13) 0.019(4) -0.008(6) -0.090(7)
C13 0.051(3) 0.064(4) 0.152(7) 0.006(3) 0.033(4) -0.027(4)
C14 0.048(3) 0.060(3) 0.061(3) 0.007(2) 0.014(2) 0.002(2)
C15 0.052(3) 0.059(3) 0.095(4) 0.004(3) 0.027(3) 0.012(3)
C16 0.073(4) 0.061(4) 0.095(4) 0.003(3) 0.018(3) 0.000(3)
C17 0.067(4) 0.069(4) 0.146(7) 0.023(3) 0.008(4) -0.022(4)
C18 0.150(8) 0.102(6) 0.193(10) -0.009(5) 0.138(8) -0.017(6)
C19 0.197(10) 0.080(5) 0.147(8) -0.005(6) 0.123(8) -0.003(5)
O20 0.146(4) 0.064(3) 0.081(3) 0.041(3) 0.046(3) 0.013(2)
C21 0.092(4) 0.054(3) 0.080(4) 0.019(3) 0.033(3) 0.015(3)
O22 0.404(14) 0.086(4) 0.249(9) 0.127(6) 0.255(10) 0.092(5)
C23 0.092(4) 0.047(3) 0.063(3) 0.013(3) 0.022(3) 0.001(2)
C24 0.159(7) 0.061(4) 0.093(5) 0.039(4) 0.071(5) 0.018(3)
C25 0.098(4) 0.051(3) 0.060(3) 0.018(3) 0.021(3) 0.009(3)
O26 0.135(4) 0.058(2) 0.069(3) 0.028(2) 0.026(3) 0.004(2)
O27 0.253(8) 0.071(3) 0.097(4) 0.054(4) 0.092(5) 0.021(3)
C28 0.077(5) 0.076(5) 0.280(14) 0.023(4) 0.023(7) -0.044(7)
O29 0.160(8) 0.240(11) 0.246(11) 0.067(8) 0.046(7) -0.074(9)
C30 0.076(6) 0.114(7) 0.195(10) 0.031(5) 0.013(6) -0.013(7)
C101 0.055(3) 0.051(3) 0.067(3) 0.013(2) 0.005(3) -0.002(2)
C102 0.074(4) 0.052(3) 0.085(4) 0.022(3) 0.013(3) -0.001(3)
C103 0.086(4) 0.038(3) 0.058(3) 0.015(3) 0.016(3) 0.002(2)
C104 0.075(4) 0.042(3) 0.088(4) 0.006(3) 0.007(3) -0.004(3)
C105 0.061(3) 0.047(3) 0.075(4) 0.014(3) 0.009(3) 0.004(3)
C106 0.063(4) 0.051(3) 0.137(6) 0.003(3) -0.018(4) -0.017(4)
C107 0.077(4) 0.045(3) 0.167(7) 0.010(3) -0.037(5) -0.017(4)
C108 0.050(3) 0.042(3) 0.092(4) 0.006(2) 0.009(3) 0.002(3)
C109 0.053(3) 0.041(2) 0.051(3) 0.011(2) 0.006(2) 0.005(2)
C110 0.058(3) 0.043(3) 0.050(3) 0.008(2) 0.012(2) 0.002(2)
C111 0.057(3) 0.052(3) 0.070(3) 0.013(2) 0.006(3) 0.002(2)
C112 0.052(3) 0.045(3) 0.071(3) 0.008(2) 0.011(3) 0.002(2)
C113 0.051(3) 0.041(3) 0.063(3) 0.008(2) 0.022(2) 0.008(2)
C114 0.052(3) 0.049(3) 0.087(4) 0.017(2) 0.009(3) 0.006(3)
C115 0.057(4) 0.053(3) 0.170(7) 0.021(3) 0.011(4) 0.000(4)
C116 0.075(4) 0.059(4) 0.164(7) 0.023(3) -0.001(4) -0.006(4)
C117 0.063(3) 0.042(3) 0.074(3) 0.012(2) 0.014(3) 0.003(2)
C118 0.121(6) 0.060(4) 0.091(4) 0.018(4) 0.055(4) 0.020(3)
C119 0.137(6) 0.045(3) 0.064(3) 0.022(3) 0.032(4) 0.017(3)
O120 0.099(3) 0.0391(19) 0.075(2) 0.0168(19) 0.035(2) 0.0010(17)
C121 0.150(7) 0.053(4) 0.087(4) 0.013(4) 0.065(5) 0.021(3)
O122 0.196(7) 0.075(3) 0.153(5) 0.026(4) 0.104(5) 0.024(3)
C123 0.099(4) 0.043(3) 0.074(4) 0.024(3) 0.030(3) 0.005(3)
C124 0.150(7) 0.050(3) 0.096(5) 0.028(4) 0.070(5) 0.017(3)
C125 0.087(4) 0.049(3) 0.066(4) 0.016(3) 0.030(3) -0.001(3)
O126 0.144(4) 0.045(2) 0.077(3) 0.023(2) 0.050(3) 0.005(2)
O127 0.200(6) 0.060(3) 0.087(3) 0.041(3) 0.071(4) 0.010(2)
C128 0.078(4) 0.045(3) 0.088(4) 0.015(3) 0.028(3) 0.001(3)
O129 0.100(4) 0.089(4) 0.191(6) 0.030(3) 0.036(4) -0.054(4)
C130 0.089(5) 0.052(3) 0.094(4) 0.001(3) 0.021(4) -0.003(3)
C201 0.059(4) 0.055(3) 0.128(6) 0.017(3) 0.042(4) 0.001(3)
C202 0.080(4) 0.058(4) 0.122(5) 0.026(3) 0.042(4) -0.007(3)
C203 0.074(4) 0.042(3) 0.069(3) 0.021(3) 0.023(3) -0.003(2)
C204 0.055(3) 0.041(3) 0.066(3) 0.009(2) 0.019(2) 0.001(2)
C205 0.051(3) 0.042(3) 0.047(3) 0.007(2) 0.010(2) 0.0046(19)
C206 0.046(3) 0.046(3) 0.063(3) 0.007(2) 0.010(2) -0.001(2)
C207 0.036(3) 0.046(3) 0.078(3) 0.005(2) 0.011(2) 0.001(2)
C208 0.037(2) 0.039(2) 0.050(2) 0.0014(18) 0.007(2) 0.0072(19)
C209 0.043(3) 0.042(3) 0.062(3) 0.009(2) 0.015(2) 0.004(2)
C210 0.050(3) 0.039(2) 0.067(3) 0.013(2) 0.008(2) 0.001(2)
C211 0.044(3) 0.050(3) 0.119(5) 0.008(2) 0.017(3) 0.001(3)
C212 0.036(3) 0.049(3) 0.113(5) -0.005(2) 0.016(3) 0.006(3)
C213 0.045(3) 0.038(3) 0.061(3) -0.001(2) 0.004(2) 0.006(2)
C214 0.038(2) 0.038(2) 0.050(3) 0.0051(19) 0.009(2) 0.0064(19)
C215 0.046(3) 0.046(3) 0.100(4) 0.012(2) 0.022(3) 0.006(3)
C216 0.059(3) 0.043(3) 0.104(5) 0.010(2) 0.014(3) 0.004(3)
C217 0.057(3) 0.039(3) 0.080(3) 0.004(2) 0.006(3) 0.007(2)
C218 0.090(4) 0.049(3) 0.080(4) 0.005(3) -0.015(3) -0.004(3)
C219 0.076(4) 0.055(3) 0.082(4) 0.015(3) -0.011(3) 0.012(3)
O220 0.073(2) 0.046(2) 0.079(3) 0.0235(18) 0.016(2) -0.0086(18)
C221 0.073(4) 0.051(3) 0.060(3) 0.022(3) 0.018(3) -0.006(3)
O222 0.088(3) 0.058(2) 0.081(3) 0.026(2) 0.012(2) -0.009(2)
C223 0.090(4) 0.046(3) 0.087(4) 0.023(3) 0.009(3) -0.004(3)
C224 0.117(5) 0.045(3) 0.067(3) 0.017(3) 0.015(3) 0.004(3)
C225 0.087(4) 0.050(3) 0.058(3) 0.010(3) 0.013(3) -0.005(3)
O226 0.216(6) 0.053(3) 0.078(3) 0.039(3) 0.063(4) 0.009(2)
O227 0.197(6) 0.061(3) 0.067(3) 0.038(3) 0.038(3) 0.001(2)
C228 0.063(4) 0.044(3) 0.157(7) 0.005(3) -0.005(4) 0.015(4)
O229 0.108(5) 0.087(4) 0.206(7) 0.026(3) -0.021(4) -0.073(4)
C230 0.079(5) 0.073(5) 0.265(14) -0.024(4) 0.009(7) 0.013(7)
C301 0.063(3) 0.046(3) 0.082(4) 0.010(3) 0.008(3) -0.006(3)
C302 0.094(5) 0.045(3) 0.091(4) 0.014(3) 0.006(4) 0.001(3)
C303 0.136(6) 0.049(3) 0.066(4) 0.046(4) 0.018(4) 0.005(3)
C304 0.093(5) 0.064(4) 0.081(4) 0.039(3) 0.020(4) -0.001(3)
C305 0.064(3) 0.056(3) 0.048(3) 0.027(3) 0.005(2) -0.002(2)
C306 0.061(3) 0.075(4) 0.065(3) 0.023(3) 0.032(3) 0.008(3)
C307 0.053(3) 0.074(4) 0.066(3) 0.016(3) 0.026(3) 0.019(3)
C308 0.041(2) 0.052(3) 0.046(2) 0.009(2) 0.012(2) 0.009(2)
C309 0.042(2) 0.045(3) 0.051(3) 0.009(2) 0.014(2) 0.004(2)
C310 0.051(3) 0.044(3) 0.051(3) 0.013(2) 0.013(2) 0.004(2)
C311 0.056(3) 0.037(3) 0.084(4) 0.002(2) 0.032(3) 0.002(2)
C312 0.051(3) 0.051(3) 0.072(3) 0.004(2) 0.025(3) 0.004(2)
C313 0.053(3) 0.040(2) 0.050(3) 0.008(2) 0.011(2) 0.002(2)
C314 0.045(3) 0.049(3) 0.050(3) 0.000(2) 0.008(2) 0.012(2)
C315 0.059(3) 0.057(3) 0.082(4) -0.002(3) 0.015(3) 0.016(3)
C316 0.067(4) 0.048(3) 0.088(4) -0.003(3) 0.006(3) 0.021(3)
C317 0.063(3) 0.047(3) 0.051(3) 0.006(2) 0.008(2) 0.014(2)
C318 0.089(4) 0.052(3) 0.051(3) 0.016(3) 0.015(3) 0.008(2)
C319 0.098(4) 0.048(3) 0.061(3) 0.022(3) 0.024(3) 0.008(2)
O320 0.178(5) 0.054(2) 0.062(2) 0.052(3) 0.008(3) -0.007(2)
C321 0.080(4) 0.052(3) 0.064(3) 0.011(3) 0.018(3) 0.009(3)
O322 0.145(5) 0.072(3) 0.103(4) 0.033(3) -0.015(4) -0.013(3)
C323 0.078(4) 0.043(3) 0.075(4) 0.011(3) 0.016(3) -0.003(2)
C324 0.152(6) 0.044(3) 0.062(3) 0.020(4) 0.020(4) 0.001(3)
C325 0.067(3) 0.046(3) 0.059(3) 0.008(2) 0.010(3) -0.006(3)
O326 0.113(3) 0.047(2) 0.065(2) 0.020(2) 0.029(2) 0.0045(19)
O327 0.193(6) 0.050(2) 0.065(3) 0.029(3) 0.047(3) 0.0053(19)
C328 0.100(5) 0.038(3) 0.064(3) 0.019(3) 0.016(3) 0.007(2)
O329 0.155(5) 0.055(3) 0.108(4) 0.007(3) 0.029(3) -0.011(2)
C330 0.120(6) 0.076(4) 0.123(6) 0.040(4) 0.056(5) 0.007(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.537(11) n
C1 C10 . 1.562(10) n
C1 H1A . 0.9700 n
C1 H1B . 0.9700 n
C2 C3 . 1.484(12) n
C2 H2A . 0.9700 n
C2 H2B . 0.9700 n
C3 O20 . 1.463(7) yes
C3 C4 . 1.513(10) n
C3 H3A . 0.9800 n
C4 C5 . 1.525(8) n
C4 H4A . 0.9700 n
C4 H4B . 0.9700 n
C5 C6 . 1.299(9) yes
C5 C10 . 1.497(9) n
C6 C7 . 1.483(9) n
C6 H6A . 0.9300 n
C7 C8 . 1.506(8) n
C7 H7A . 0.9700 n
C7 H7B . 0.9700 n
C8 C14 . 1.520(7) n
C8 C9 . 1.529(8) n
C8 H8A . 0.9800 n
C9 C11 . 1.527(10) n
C9 C10 . 1.553(9) n
C9 H9A . 0.9800 n
C10 C19 . 1.565(11) n
C11 C12 . 1.574(13) n
C11 H11A . 0.9700 n
C11 H11B . 0.9700 n
C12 C13 . 1.520(10) n
C12 H12A . 0.9700 n
C12 H12B . 0.9700 n
C13 C14 . 1.514(8) n
C13 C17 . 1.541(10) n
C13 C18 . 1.579(14) n
C14 C15 . 1.519(8) n
C14 H14A . 0.9800 n
C15 C16 . 1.535(9) n
C15 H15A . 0.9700 n
C15 H15B . 0.9700 n
C16 C17 . 1.540(10) n
C16 H16A . 0.9700 n
C16 H16B . 0.9700 n
C17 C28 . 1.456(11) n
C17 H17A . 0.9800 n
C18 H18A . 0.9600 n
C18 H18B . 0.9600 n
C18 H18C . 0.9600 n
C19 H19A . 0.9600 n
C19 H19B . 0.9600 n
C19 H19C . 0.9600 n
O20 C21 . 1.316(8) yes
C21 O22 . 1.150(8) yes
C21 C23 . 1.470(8) yes
C23 C24 . 1.498(8) yes
C23 H23A . 0.9700 n
C23 H23B . 0.9700 n
C24 C25 . 1.462(8) yes
C24 H24A . 0.9700 n
C24 H24B . 0.9700 n
C25 O26 . 1.197(7) yes
C25 O27 . 1.282(7) yes
O27 H27 . 0.8873 yes
C28 O29 . 1.356(14) yes
C28 C30 . 1.369(15) n
C30 H30A . 0.9600 n
C30 H30B . 0.9600 n
C30 H30C . 0.9600 n
C101 C102 . 1.519(7) n
C101 C110 . 1.537(7) n
C101 H10A . 0.9700 n
C101 H10B . 0.9700 n
C102 C103 . 1.493(8) n
C102 H10C . 0.9700 n
C102 H10D . 0.9700 n
C103 O120 . 1.464(6) yes
C103 C104 . 1.516(9) n
C103 H10E . 0.9800 n
C104 C105 . 1.515(7) n
C104 H10F . 0.9700 n
C104 H10G . 0.9700 n
C105 C106 . 1.290(8) yes
C105 C110 . 1.533(8) n
C106 C107 . 1.504(9) n
C106 H10H . 0.9300 n
C107 C108 . 1.538(9) n
C107 H10I . 0.9700 n
C107 H10J . 0.9700 n
C108 C114 . 1.524(7) n
C108 C109 . 1.537(7) n
C108 H10K . 0.9800 n
C109 C111 . 1.541(7) n
C109 C110 . 1.545(7) n
C109 H10L . 0.9800 n
C110 C119 . 1.527(8) n
C111 C112 . 1.519(7) n
C111 H11C . 0.9700 n
C111 H11D . 0.9700 n
C112 C113 . 1.515(7) n
C112 H11E . 0.9700 n
C112 H11F . 0.9700 n
C113 C118 . 1.512(8) n
C113 C114 . 1.529(8) n
C113 C117 . 1.554(7) n
C114 C115 . 1.544(8) n
C114 H11G . 0.9800 n
C115 C116 . 1.544(10) n
C115 H11H . 0.9700 n
C115 H11I . 0.9700 n
C116 C117 . 1.539(9) n
C116 H11J . 0.9700 n
C116 H11K . 0.9700 n
C117 C128 . 1.533(8) n
C117 H11L . 0.9800 n
C118 H11M . 0.9600 n
C118 H11N . 0.9600 n
C118 H11O . 0.9600 n
C119 H11P . 0.9600 n
C119 H11Q . 0.9600 n
C119 H11R . 0.9600 n
O120 C121 . 1.281(8) yes
C121 O122 . 1.233(9) yes
C121 C123 . 1.478(8) yes
C123 C124 . 1.472(9) yes
C123 H12C . 0.9700 n
C123 H12D . 0.9700 n
C124 C125 . 1.492(8) yes
C124 H12E . 0.9700 n
C124 H12F . 0.9700 n
C125 O126 . 1.201(7) yes
C125 O127 . 1.299(7) yes
O127 H127 . 0.8727 yes
C128 O129 . 1.203(7) yes
C128 C130 . 1.461(9) n
C130 H13A . 0.9600 n
C130 H13B . 0.9600 n
C130 H13C . 0.9600 n
C201 C202 . 1.525(8) n
C201 C210 . 1.545(8) n
C201 H20A . 0.9700 n
C201 H20B . 0.9700 n
C202 C203 . 1.497(9) n
C202 H20C . 0.9700 n
C202 H20D . 0.9700 n
C203 O220 . 1.465(6) yes
C203 C204 . 1.507(7) n
C203 H20E . 0.9800 n
C204 C205 . 1.522(6) n
C204 H20F . 0.9700 n
C204 H20G . 0.9700 n
C205 C206 . 1.327(7) yes
C205 C210 . 1.514(7) n
C206 C207 . 1.483(7) n
C206 H20H . 0.9300 n
C207 C208 . 1.520(7) n
C207 H20I . 0.9700 n
C207 H20J . 0.9700 n
C208 C214 . 1.509(6) n
C208 C209 . 1.526(6) n
C208 H20K . 0.9800 n
C209 C211 . 1.549(7) n
C209 C210 . 1.567(6) n
C209 H20L . 0.9800 n
C210 C219 . 1.536(8) n
C211 C212 . 1.552(7) n
C211 H21A . 0.9700 n
C211 H21B . 0.9700 n
C212 C213 . 1.529(8) n
C212 H21C . 0.9700 n
C212 H21D . 0.9700 n
C213 C218 . 1.510(8) n
C213 C214 . 1.540(6) n
C213 C217 . 1.559(7) n
C214 C215 . 1.524(7) n
C214 H21E . 0.9800 n
C215 C216 . 1.543(8) n
C215 H21F . 0.9700 n
C215 H21G . 0.9700 n
C216 C217 . 1.522(8) n
C216 H21H . 0.9700 n
C216 H21I . 0.9700 n
C217 C228 . 1.503(9) n
C217 H21J . 0.9800 n
C218 H21K . 0.9600 n
C218 H21L . 0.9600 n
C218 H21M . 0.9600 n
C219 H21N . 0.9600 n
C219 H21O . 0.9600 n
C219 H21P . 0.9600 n
O220 C221 . 1.332(7) yes
C221 O222 . 1.190(7) yes
C221 C223 . 1.509(7) yes
C223 C224 . 1.454(9) yes
C223 H22A . 0.9700 n
C223 H22B . 0.9700 n
C224 C225 . 1.488(8) yes
C224 H22C . 0.9700 n
C224 H22D . 0.9700 n
C225 O226 . 1.193(7) yes
C225 O227 . 1.275(7) yes
O227 H227 . 0.9382 yes
C228 O229 . 1.164(10) yes
C228 C230 . 1.524(12) n
C230 H23C . 0.9600 n
C230 H23D . 0.9600 n
C230 H23E . 0.9600 n
C301 C310 . 1.531(7) n
C301 C302 . 1.532(8) n
C301 H30D . 0.9700 n
C301 H30E . 0.9700 n
C302 C303 . 1.478(10) n
C302 H30F . 0.9700 n
C302 H30G . 0.9700 n
C303 O320 . 1.470(6) yes
C303 C304 . 1.518(10) n
C303 H30H . 0.9800 n
C304 C305 . 1.517(7) n
C304 H30I . 0.9700 n
C304 H30J . 0.9700 n
C305 C306 . 1.322(8) yes
C305 C310 . 1.522(7) n
C306 C307 . 1.462(8) n
C306 H30K . 0.9300 n
C307 C308 . 1.533(7) n
C307 H30L . 0.9700 n
C307 H30M . 0.9700 n
C308 C314 . 1.519(7) n
C308 C309 . 1.539(7) n
C308 H30N . 0.9800 n
C309 C311 . 1.535(7) n
C309 C310 . 1.537(6) n
C309 H30O . 0.9800 n
C310 C319 . 1.548(7) n
C311 C312 . 1.524(7) n
C311 H31A . 0.9700 n
C311 H31B . 0.9700 n
C312 C313 . 1.515(7) n
C312 H31C . 0.9700 n
C312 H31D . 0.9700 n
C313 C314 . 1.522(7) n
C313 C318 . 1.532(7) n
C313 C317 . 1.576(7) n
C314 C315 . 1.538(7) n
C314 H31E . 0.9800 n
C315 C316 . 1.529(8) n
C315 H31F . 0.9700 n
C315 H31G . 0.9700 n
C316 C317 . 1.521(8) n
C316 H31H . 0.9700 n
C316 H31I . 0.9700 n
C317 C328 . 1.506(8) n
C317 H31J . 0.9800 n
C318 H31K . 0.9600 n
C318 H31L . 0.9600 n
C318 H31M . 0.9600 n
C319 H31N . 0.9600 n
C319 H31O . 0.9600 n
C319 H31P . 0.9600 n
O320 C321 . 1.281(7) yes
C321 O322 . 1.210(7) yes
C321 C323 . 1.464(8) yes
C323 C324 . 1.476(8) yes
C323 H32A . 0.9700 n
C323 H32B . 0.9700 n
C324 C325 . 1.486(8) yes
C324 H32C . 0.9700 n
C324 H32D . 0.9700 n
C325 O326 . 1.197(7) yes
C325 O327 . 1.307(7) yes
O327 H327 . 1.0366 yes
C328 O329 . 1.208(7) yes
C328 C330 . 1.478(11) n
C330 H33A . 0.9600 n
C330 H33B . 0.9600 n
C330 H33C . 0.9600 n