#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/26/2202634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202634
loop_
_publ_author_name
'Bernès, Sylvain'
'Torrens, Hugo'
'López-Giral, Angela'
'Buttenklepper, Alfredo'
_publ_section_title
;
 Pregnenolone hemisuccinate: a P1 structure with Z' = 4
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1372
_journal_page_last               o1375
_journal_paper_doi               10.1107/S160053680301835X
_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'
_chemical_name_systematic
;
Succinic acid mono(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,
15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) ester
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_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_reflns_used    50
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      11.98
_cell_measurement_theta_min      2.40
_cell_volume                     2280.7(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus and MERCURY 1.1.2 (CCDC, 2002)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.215
_refine_ls_extinction_coef       0.0083(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     795
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                5778
_reflns_number_total             7990
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl6046.cif
_cod_data_source_block           I
_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 

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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202634
_cod_database_fobs_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_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 2 -9
6 -1 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 114.1(7) n
C2 C1 H1A 108.7 n
C10 C1 H1A 108.7 n
C2 C1 H1B 108.7 n
C10 C1 H1B 108.7 n
H1A C1 H1B 107.6 n
C3 C2 C1 109.4(8) n
C3 C2 H2A 109.8 n
C1 C2 H2A 109.8 n
C3 C2 H2B 109.8 n
C1 C2 H2B 109.8 n
H2A C2 H2B 108.2 n
O20 C3 C2 106.8(6) n
O20 C3 C4 108.1(5) n
C2 C3 C4 110.7(6) n
O20 C3 H3A 110.4 n
C2 C3 H3A 110.4 n
C4 C3 H3A 110.4 n
C3 C4 C5 110.2(5) n
C3 C4 H4A 109.6 n
C5 C4 H4A 109.6 n
C3 C4 H4B 109.6 n
C5 C4 H4B 109.6 n
H4A C4 H4B 108.1 n
C6 C5 C10 122.4(6) n
C6 C5 C4 120.7(6) n
C10 C5 C4 116.9(6) n
C5 C6 C7 126.1(6) n
C5 C6 H6A 116.9 n
C7 C6 H6A 116.9 n
C6 C7 C8 113.2(5) n
C6 C7 H7A 108.9 n
C8 C7 H7A 108.9 n
C6 C7 H7B 108.9 n
C8 C7 H7B 108.9 n
H7A C7 H7B 107.8 n
C7 C8 C14 111.8(4) n
C7 C8 C9 109.1(5) n
C14 C8 C9 110.4(4) n
C7 C8 H8A 108.5 n
C14 C8 H8A 108.5 n
C9 C8 H8A 108.5 n
C11 C9 C8 112.5(5) n
C11 C9 C10 112.9(6) n
C8 C9 C10 112.3(5) n
C11 C9 H9A 106.1 n
C8 C9 H9A 106.1 n
C10 C9 H9A 106.1 n
C5 C10 C9 110.3(5) n
C5 C10 C1 109.3(6) n
C9 C10 C1 107.4(6) n
C5 C10 C19 106.2(6) n
C9 C10 C19 113.9(6) n
C1 C10 C19 109.7(8) n
C9 C11 C12 111.7(8) n
C9 C11 H11A 109.3 n
C12 C11 H11A 109.3 n
C9 C11 H11B 109.3 n
C12 C11 H11B 109.3 n
H11A C11 H11B 107.9 n
C13 C12 C11 109.2(8) n
C13 C12 H12A 109.9 n
C11 C12 H12A 109.8 n
C13 C12 H12B 109.8 n
C11 C12 H12B 109.8 n
H12A C12 H12B 108.3 n
C14 C13 C12 106.9(6) n
C14 C13 C17 100.4(5) n
C12 C13 C17 114.3(7) n
C14 C13 C18 110.5(6) n
C12 C13 C18 114.0(8) n
C17 C13 C18 109.8(6) n
C13 C14 C15 104.1(5) n
C13 C14 C8 115.1(5) n
C15 C14 C8 120.2(4) n
C13 C14 H14A 105.4 n
C15 C14 H14A 105.4 n
C8 C14 H14A 105.4 n
C14 C15 C16 104.7(5) n
C14 C15 H15A 110.8 n
C16 C15 H15A 110.8 n
C14 C15 H15B 110.8 n
C16 C15 H15B 110.8 n
H15A C15 H15B 108.9 n
C15 C16 C17 105.9(5) n
C15 C16 H16A 110.6 n
C17 C16 H16A 110.6 n
C15 C16 H16B 110.6 n
C17 C16 H16B 110.6 n
H16A C16 H16B 108.7 n
C28 C17 C16 116.6(6) n
C28 C17 C13 119.9(8) n
C16 C17 C13 103.4(5) n
C28 C17 H17A 105.2 n
C16 C17 H17A 105.2 n
C13 C17 H17A 105.2 n
C13 C18 H18A 109.5 n
C13 C18 H18B 109.5 n
H18A C18 H18B 109.5 n
C13 C18 H18C 109.5 n
H18A C18 H18C 109.5 n
H18B C18 H18C 109.5 n
C10 C19 H19A 109.5 n
C10 C19 H19B 109.5 n
H19A C19 H19B 109.5 n
C10 C19 H19C 109.5 n
H19A C19 H19C 109.5 n
H19B C19 H19C 109.5 n
C21 O20 C3 117.4(5) yes
O22 C21 O20 121.9(6) n
O22 C21 C23 125.3(6) n
O20 C21 C23 112.9(5) yes
C21 C23 C24 112.6(5) n
C21 C23 H23A 109.1 n
C24 C23 H23A 109.1 n
C21 C23 H23B 109.1 n
C24 C23 H23B 109.1 n
H23A C23 H23B 107.8 n
C25 C24 C23 116.4(5) n
C25 C24 H24A 108.2 n
C23 C24 H24A 108.2 n
C25 C24 H24B 108.2 n
C23 C24 H24B 108.2 n
H24A C24 H24B 107.3 n
O26 C25 O27 121.5(5) n
O26 C25 C24 124.8(6) n
O27 C25 C24 113.6(5) yes
C25 O27 H27 124.5 yes
O29 C28 C30 116.6(9) n
O29 C28 C17 128.2(9) n
C30 C28 C17 110.3(10) n
C28 C30 H30A 109.5 n
C28 C30 H30B 109.5 n
H30A C30 H30B 109.5 n
C28 C30 H30C 109.5 n
H30A C30 H30C 109.5 n
H30B C30 H30C 109.5 n
C102 C101 C110 114.6(5) n
C102 C101 H10A 108.6 n
C110 C101 H10A 108.6 n
C102 C101 H10B 108.6 n
C110 C101 H10B 108.6 n
H10A C101 H10B 107.6 n
C103 C102 C101 109.8(4) n
C103 C102 H10C 109.7 n
C101 C102 H10C 109.7 n
C103 C102 H10D 109.7 n
C101 C102 H10D 109.7 n
H10C C102 H10D 108.2 n
O120 C103 C102 110.7(4) n
O120 C103 C104 106.7(5) n
C102 C103 C104 111.9(5) n
O120 C103 H10E 109.1 n
C102 C103 H10E 109.1 n
C104 C103 H10E 109.1 n
C105 C104 C103 111.0(5) n
C105 C104 H10F 109.4 n
C103 C104 H10F 109.4 n
C105 C104 H10G 109.4 n
C103 C104 H10G 109.4 n
H10F C104 H10G 108.0 n
C106 C105 C104 121.2(5) n
C106 C105 C110 121.7(5) n
C104 C105 C110 117.1(4) n
C105 C106 C107 127.6(6) n
C105 C106 H10H 116.2 n
C107 C106 H10H 116.2 n
C106 C107 C108 111.7(5) n
C106 C107 H10I 109.3 n
C108 C107 H10I 109.3 n
C106 C107 H10J 109.3 n
C108 C107 H10J 109.3 n
H10I C107 H10J 107.9 n
C114 C108 C109 109.7(4) n
C114 C108 C107 110.2(5) n
C109 C108 C107 108.8(5) n
C114 C108 H10K 109.4 n
C109 C108 H10K 109.4 n
C107 C108 H10K 109.4 n
C108 C109 C111 111.7(4) n
C108 C109 C110 113.0(4) n
C111 C109 C110 114.4(4) n
C108 C109 H10L 105.6 n
C111 C109 H10L 105.6 n
C110 C109 H10L 105.6 n
C119 C110 C105 109.0(5) n
C119 C110 C101 108.6(5) n
C105 C110 C101 109.5(4) n
C119 C110 C109 111.1(4) n
C105 C110 C109 109.7(4) n
C101 C110 C109 108.9(4) n
C112 C111 C109 114.3(4) n
C112 C111 H11C 108.7 n
C109 C111 H11C 108.7 n
C112 C111 H11D 108.7 n
C109 C111 H11D 108.7 n
H11C C111 H11D 107.6 n
C113 C112 C111 111.4(4) n
C113 C112 H11E 109.3 n
C111 C112 H11E 109.3 n
C113 C112 H11F 109.3 n
C111 C112 H11F 109.3 n
H11E C112 H11F 108.0 n
C118 C113 C112 110.9(5) n
C118 C113 C114 114.0(5) n
C112 C113 C114 106.3(4) n
C118 C113 C117 110.3(4) n
C112 C113 C117 116.2(4) n
C114 C113 C117 98.7(4) n
C108 C114 C113 115.1(4) n
C108 C114 C115 117.8(5) n
C113 C114 C115 104.4(5) n
C108 C114 H11G 106.2 n
C113 C114 H11G 106.2 n
C115 C114 H11G 106.2 n
C116 C115 C114 103.2(5) n
C116 C115 H11H 111.1 n
C114 C115 H11H 111.1 n
C116 C115 H11I 111.1 n
C114 C115 H11I 111.1 n
H11H C115 H11I 109.1 n
C117 C116 C115 106.5(5) n
C117 C116 H11J 110.4 n
C115 C116 H11J 110.4 n
C117 C116 H11K 110.4 n
C115 C116 H11K 110.4 n
H11J C116 H11K 108.6 n
C128 C117 C116 112.6(5) n
C128 C117 C113 115.7(4) n
C116 C117 C113 104.1(5) n
C128 C117 H11L 108.0 n
C116 C117 H11L 108.0 n
C113 C117 H11L 108.0 n
C113 C118 H11M 109.5 n
C113 C118 H11N 109.5 n
H11M C118 H11N 109.5 n
C113 C118 H11O 109.5 n
H11M C118 H11O 109.5 n
H11N C118 H11O 109.5 n
C110 C119 H11P 109.5 n
C110 C119 H11Q 109.5 n
H11P C119 H11Q 109.5 n
C110 C119 H11R 109.5 n
H11P C119 H11R 109.5 n
H11Q C119 H11R 109.5 n
C121 O120 C103 118.8(5) yes
O122 C121 O120 122.2(6) n
O122 C121 C123 121.8(7) n
O120 C121 C123 115.3(6) yes
C124 C123 C121 113.8(5) n
C124 C123 H12C 108.8 n
C121 C123 H12C 108.8 n
C124 C123 H12D 108.8 n
C121 C123 H12D 108.8 n
H12C C123 H12D 107.7 n
C123 C124 C125 115.8(5) n
C123 C124 H12E 108.3 n
C125 C124 H12E 108.3 n
C123 C124 H12F 108.3 n
C125 C124 H12F 108.3 n
H12E C124 H12F 107.4 n
O126 C125 O127 122.5(5) n
O126 C125 C124 124.2(5) n
O127 C125 C124 113.4(5) yes
C125 O127 H127 122.8 yes
O129 C128 C130 120.7(6) n
O129 C128 C117 121.7(6) n
C130 C128 C117 117.6(5) n
C128 C130 H13A 109.5 n
C128 C130 H13B 109.5 n
H13A C130 H13B 109.5 n
C128 C130 H13C 109.5 n
H13A C130 H13C 109.5 n
H13B C130 H13C 109.5 n
C202 C201 C210 115.2(5) n
C202 C201 H20A 108.5 n
C210 C201 H20A 108.5 n
C202 C201 H20B 108.5 n
C210 C201 H20B 108.5 n
H20A C201 H20B 107.5 n
C203 C202 C201 109.4(5) n
C203 C202 H20C 109.8 n
C201 C202 H20C 109.8 n
C203 C202 H20D 109.8 n
C201 C202 H20D 109.8 n
H20C C202 H20D 108.2 n
O220 C203 C202 107.7(4) n
O220 C203 C204 110.0(4) n
C202 C203 C204 110.8(5) n
O220 C203 H20E 109.4 n
C202 C203 H20E 109.4 n
C204 C203 H20E 109.4 n
C203 C204 C205 109.2(4) n
C203 C204 H20F 109.8 n
C205 C204 H20F 109.8 n
C203 C204 H20G 109.8 n
C205 C204 H20G 109.8 n
H20F C204 H20G 108.3 n
C206 C205 C210 123.9(4) n
C206 C205 C204 120.0(5) n
C210 C205 C204 116.0(4) n
C205 C206 C207 124.6(5) n
C205 C206 H20H 117.7 n
C207 C206 H20H 117.7 n
C206 C207 C208 113.1(4) n
C206 C207 H20I 109.0 n
C208 C207 H20I 109.0 n
C206 C207 H20J 109.0 n
C208 C207 H20J 109.0 n
H20I C207 H20J 107.8 n
C214 C208 C207 110.3(4) n
C214 C208 C209 109.7(4) n
C207 C208 C209 109.5(4) n
C214 C208 H20K 109.1 n
C207 C208 H20K 109.1 n
C209 C208 H20K 109.1 n
C208 C209 C211 112.7(4) n
C208 C209 C210 113.3(4) n
C211 C209 C210 112.5(4) n
C208 C209 H20L 105.8 n
C211 C209 H20L 105.8 n
C210 C209 H20L 105.8 n
C205 C210 C219 109.3(5) n
C205 C210 C201 107.4(4) n
C219 C210 C201 111.5(5) n
C205 C210 C209 109.7(4) n
C219 C210 C209 111.1(4) n
C201 C210 C209 107.7(4) n
C209 C211 C212 112.6(4) n
C209 C211 H21A 109.1 n
C212 C211 H21A 109.1 n
C209 C211 H21B 109.1 n
C212 C211 H21B 109.1 n
H21A C211 H21B 107.8 n
C213 C212 C211 112.0(4) n
C213 C212 H21C 109.2 n
C211 C212 H21C 109.2 n
C213 C212 H21D 109.2 n
C211 C212 H21D 109.2 n
H21C C212 H21D 107.9 n
C218 C213 C212 111.1(5) n
C218 C213 C214 112.9(4) n
C212 C213 C214 106.6(4) n
C218 C213 C217 109.8(4) n
C212 C213 C217 116.4(4) n
C214 C213 C217 99.6(4) n
C208 C214 C215 119.6(4) n
C208 C214 C213 115.2(3) n
C215 C214 C213 104.5(4) n
C208 C214 H21E 105.5 n
C215 C214 H21E 105.5 n
C213 C214 H21E 105.5 n
C214 C215 C216 103.7(4) n
C214 C215 H21F 111.0 n
C216 C215 H21F 111.0 n
C214 C215 H21G 111.0 n
C216 C215 H21G 111.0 n
H21F C215 H21G 109.0 n
C217 C216 C215 107.2(4) n
C217 C216 H21H 110.3 n
C215 C216 H21H 110.3 n
C217 C216 H21I 110.3 n
C215 C216 H21I 110.3 n
H21H C216 H21I 108.5 n
C228 C217 C216 113.4(5) n
C228 C217 C213 116.2(4) n
C216 C217 C213 104.9(4) n
C228 C217 H21J 107.3 n
C216 C217 H21J 107.3 n
C213 C217 H21J 107.3 n
C213 C218 H21K 109.5 n
C213 C218 H21L 109.5 n
H21K C218 H21L 109.5 n
C213 C218 H21M 109.5 n
H21K C218 H21M 109.5 n
H21L C218 H21M 109.5 n
C210 C219 H21N 109.5 n
C210 C219 H21O 109.5 n
H21N C219 H21O 109.5 n
C210 C219 H21P 109.5 n
H21N C219 H21P 109.5 n
H21O C219 H21P 109.5 n
C221 O220 C203 117.3(4) yes
O222 C221 O220 124.9(5) n
O222 C221 C223 124.1(5) n
O220 C221 C223 111.0(5) yes
C224 C223 C221 113.7(5) n
C224 C223 H22A 108.8 n
C221 C223 H22A 108.8 n
C224 C223 H22B 108.8 n
C221 C223 H22B 108.8 n
H22A C223 H22B 107.7 n
C223 C224 C225 113.6(5) n
C223 C224 H22C 108.8 n
C225 C224 H22C 108.8 n
C223 C224 H22D 108.8 n
C225 C224 H22D 108.8 n
H22C C224 H22D 107.7 n
O226 C225 O227 121.9(5) n
O226 C225 C224 123.2(5) n
O227 C225 C224 114.9(5) yes
C225 O227 H227 122.5 yes
O229 C228 C217 122.3(7) n
O229 C228 C230 122.5(8) n
C217 C228 C230 115.2(8) n
C228 C230 H23C 109.5 n
C228 C230 H23D 109.5 n
H23C C230 H23D 109.5 n
C228 C230 H23E 109.5 n
H23C C230 H23E 109.5 n
H23D C230 H23E 109.5 n
C310 C301 C302 114.8(5) n
C310 C301 H30D 108.6 n
C302 C301 H30D 108.6 n
C310 C301 H30E 108.6 n
C302 C301 H30E 108.6 n
H30D C301 H30E 107.5 n
C303 C302 C301 111.2(5) n
C303 C302 H30F 109.4 n
C301 C302 H30F 109.4 n
C303 C302 H30G 109.4 n
C301 C302 H30G 109.4 n
H30F C302 H30G 108.0 n
O320 C303 C302 111.2(6) n
O320 C303 C304 104.9(5) n
C302 C303 C304 110.5(5) n
O320 C303 H30H 110.0 n
C302 C303 H30H 110.0 n
C304 C303 H30H 110.0 n
C305 C304 C303 110.3(5) n
C305 C304 H30I 109.6 n
C303 C304 H30I 109.6 n
C305 C304 H30J 109.6 n
C303 C304 H30J 109.6 n
H30I C304 H30J 108.1 n
C306 C305 C304 119.5(5) n
C306 C305 C310 123.2(5) n
C304 C305 C310 117.2(5) n
C305 C306 C307 125.6(5) n
C305 C306 H30K 117.2 n
C307 C306 H30K 117.2 n
C306 C307 C308 113.7(4) n
C306 C307 H30L 108.8 n
C308 C307 H30L 108.8 n
C306 C307 H30M 108.8 n
C308 C307 H30M 108.8 n
H30L C307 H30M 107.7 n
C314 C308 C307 111.1(4) n
C314 C308 C309 109.5(4) n
C307 C308 C309 109.8(4) n
C314 C308 H30N 108.8 n
C307 C308 H30N 108.8 n
C309 C308 H30N 108.8 n
C311 C309 C310 113.7(4) n
C311 C309 C308 111.6(4) n
C310 C309 C308 113.1(4) n
C311 C309 H30O 105.9 n
C310 C309 H30O 105.9 n
C308 C309 H30O 105.9 n
C305 C310 C301 109.5(4) n
C305 C310 C309 109.2(4) n
C301 C310 C309 109.0(4) n
C305 C310 C319 107.8(4) n
C301 C310 C319 108.8(5) n
C309 C310 C319 112.6(4) n
C312 C311 C309 114.1(4) n
C312 C311 H31A 108.7 n
C309 C311 H31A 108.7 n
C312 C311 H31B 108.7 n
C309 C311 H31B 108.7 n
H31A C311 H31B 107.6 n
C313 C312 C311 111.6(4) n
C313 C312 H31C 109.3 n
C311 C312 H31C 109.3 n
C313 C312 H31D 109.3 n
C311 C312 H31D 109.3 n
H31C C312 H31D 108.0 n
C312 C313 C314 108.2(4) n
C312 C313 C318 110.2(4) n
C314 C313 C318 112.9(4) n
C312 C313 C317 117.2(4) n
C314 C313 C317 99.0(4) n
C318 C313 C317 109.1(4) n
C308 C314 C313 115.6(4) n
C308 C314 C315 119.0(4) n
C313 C314 C315 104.5(4) n
C308 C314 H31E 105.5 n
C313 C314 H31E 105.5 n
C315 C314 H31E 105.5 n
C316 C315 C314 103.3(4) n
C316 C315 H31F 111.1 n
C314 C315 H31F 111.1 n
C316 C315 H31G 111.1 n
C314 C315 H31G 111.1 n
H31F C315 H31G 109.1 n
C317 C316 C315 107.9(4) n
C317 C316 H31H 110.1 n
C315 C316 H31H 110.1 n
C317 C316 H31I 110.1 n
C315 C316 H31I 110.1 n
H31H C316 H31I 108.4 n
C328 C317 C316 114.3(5) n
C328 C317 C313 117.5(4) n
C316 C317 C313 103.0(4) n
C328 C317 H31J 107.2 n
C316 C317 H31J 107.2 n
C313 C317 H31J 107.2 n
C313 C318 H31K 109.5 n
C313 C318 H31L 109.5 n
H31K C318 H31L 109.5 n
C313 C318 H31M 109.5 n
H31K C318 H31M 109.5 n
H31L C318 H31M 109.5 n
C310 C319 H31N 109.5 n
C310 C319 H31O 109.5 n
H31N C319 H31O 109.5 n
C310 C319 H31P 109.5 n
H31N C319 H31P 109.5 n
H31O C319 H31P 109.5 n
C321 O320 C303 120.1(5) yes
O322 C321 O320 120.9(5) n
O322 C321 C323 123.4(6) n
O320 C321 C323 115.3(5) yes
C321 C323 C324 114.9(5) n
C321 C323 H32A 108.6 n
C324 C323 H32A 108.6 n
C321 C323 H32B 108.6 n
C324 C323 H32B 108.6 n
H32A C323 H32B 107.5 n
C323 C324 C325 116.3(5) n
C323 C324 H32C 108.2 n
C325 C324 H32C 108.2 n
C323 C324 H32D 108.2 n
C325 C324 H32D 108.2 n
H32C C324 H32D 107.4 n
O326 C325 O327 122.2(5) n
O326 C325 C324 124.4(5) n
O327 C325 C324 113.4(5) yes
C325 O327 H327 114.9 yes
O329 C328 C330 119.6(6) n
O329 C328 C317 120.7(6) n
C330 C328 C317 119.6(5) n
C328 C330 H33A 109.5 n
C328 C330 H33B 109.5 n
H33A C330 H33B 109.5 n
C328 C330 H33C 109.5 n
H33A C330 H33C 109.5 n
H33B C330 H33C 109.5 n
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
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
O27 H27 O226 1_535 0.89 1.77 2.635(7) 164 yes
O127 H127 O326 1_576 0.87 1.83 2.689(6) 167 yes
O227 H227 O26 1_575 0.94 1.77 2.683(6) 165 yes
O327 H327 O126 1_534 1.04 1.67 2.707(5) 174 yes
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
_geom_torsion_publ_flag
C10 C1 C2 C3 -56.2(13) n
C1 C2 C3 O20 178.6(7) n
C1 C2 C3 C4 61.1(10) n
O20 C3 C4 C5 -175.1(5) n
C2 C3 C4 C5 -58.5(8) n
C3 C4 C5 C6 -127.1(7) n
C3 C4 C5 C10 52.1(8) n
C10 C5 C6 C7 1.0(11) n
C4 C5 C6 C7 -179.9(6) n
C5 C6 C7 C8 12.6(10) n
C6 C7 C8 C14 -163.9(5) n
C6 C7 C8 C9 -41.6(7) n
C7 C8 C9 C11 -171.4(8) n
C14 C8 C9 C11 -48.2(9) n
C7 C8 C9 C10 59.9(7) n
C14 C8 C9 C10 -176.9(5) n
C6 C5 C10 C9 15.8(9) n
C4 C5 C10 C9 -163.4(5) n
C6 C5 C10 C1 133.7(8) n
C4 C5 C10 C1 -45.5(9) n
C6 C5 C10 C19 -108.1(7) n
C4 C5 C10 C19 72.8(7) n
C11 C9 C10 C5 -174.7(7) n
C8 C9 C10 C5 -46.2(7) n
C11 C9 C10 C1 66.2(9) n
C8 C9 C10 C1 -165.2(7) n
C11 C9 C10 C19 -55.5(9) n
C8 C9 C10 C19 73.1(8) n
C2 C1 C10 C5 47.1(12) n
C2 C1 C10 C9 166.7(8) n
C2 C1 C10 C19 -69.0(11) n
C8 C9 C11 C12 51.8(11) n
C10 C9 C11 C12 -179.8(8) n
C9 C11 C12 C13 -58.6(13) n
C11 C12 C13 C14 60.6(11) n
C11 C12 C13 C17 170.7(8) n
C11 C12 C13 C18 -61.9(10) n
C12 C13 C14 C15 165.2(8) n
C17 C13 C14 C15 45.7(7) n
C18 C13 C14 C15 -70.2(6) n
C12 C13 C14 C8 -61.2(9) n
C17 C13 C14 C8 179.3(5) n
C18 C13 C14 C8 63.5(7) n
C7 C8 C14 C13 176.1(6) n
C9 C8 C14 C13 54.5(7) n
C7 C8 C14 C15 -58.2(7) n
C9 C8 C14 C15 -179.8(5) n
C13 C14 C15 C16 -31.7(7) n
C8 C14 C15 C16 -162.4(5) n
C14 C15 C16 C17 4.9(7) n
C15 C16 C17 C28 156.9(10) n
C15 C16 C17 C13 23.0(8) n
C14 C13 C17 C28 -173.9(9) n
C12 C13 C17 C28 72.1(12) n
C18 C13 C17 C28 -57.5(10) n
C14 C13 C17 C16 -41.9(7) n
C12 C13 C17 C16 -155.9(8) n
C18 C13 C17 C16 74.5(7) n
C2 C3 O20 C21 138.1(7) n
C4 C3 O20 C21 -102.8(7) n
C3 O20 C21 O22 -3.8(12) n
C3 O20 C21 C23 177.6(6) n
O22 C21 C23 C24 -14.2(12) n
O20 C21 C23 C24 164.4(7) n
C21 C23 C24 C25 -178.1(6) n
C23 C24 C25 O26 -5.2(12) n
C23 C24 C25 O27 173.0(8) n
C16 C17 C28 O29 -12(2) n
C13 C17 C28 O29 113.6(16) n
C16 C17 C28 C30 141.5(9) n
C13 C17 C28 C30 -92.5(13) n
C110 C101 C102 C103 -57.0(7) n
C101 C102 C103 O120 178.3(5) n
C101 C102 C103 C104 59.4(7) n
O120 C103 C104 C105 -176.1(5) n
C102 C103 C104 C105 -54.8(7) n
C103 C104 C105 C106 -130.9(7) n
C103 C104 C105 C110 48.0(7) n
C104 C105 C106 C107 -179.1(8) n
C110 C105 C106 C107 2.0(13) n
C105 C106 C107 C108 11.5(14) n
C106 C107 C108 C114 -161.3(7) n
C106 C107 C108 C109 -41.0(9) n
C114 C108 C109 C111 -47.6(6) n
C107 C108 C109 C111 -168.1(5) n
C114 C108 C109 C110 -178.3(4) n
C107 C108 C109 C110 61.2(6) n
C106 C105 C110 C119 -106.4(7) n
C104 C105 C110 C119 74.8(6) n
C106 C105 C110 C101 135.0(7) n
C104 C105 C110 C101 -43.9(7) n
C106 C105 C110 C109 15.5(8) n
C104 C105 C110 C109 -163.3(5) n
C102 C101 C110 C119 -71.0(6) n
C102 C101 C110 C105 47.9(6) n
C102 C101 C110 C109 167.9(4) n
C108 C109 C110 C119 73.3(6) n
C111 C109 C110 C119 -56.0(6) n
C108 C109 C110 C105 -47.3(6) n
C111 C109 C110 C105 -176.6(5) n
C108 C109 C110 C101 -167.2(5) n
C111 C109 C110 C101 63.5(6) n
C108 C109 C111 C112 49.1(6) n
C110 C109 C111 C112 179.1(4) n
C109 C111 C112 C113 -55.4(6) n
C111 C112 C113 C118 -66.5(6) n
C111 C112 C113 C114 57.9(6) n
C111 C112 C113 C117 166.5(4) n
C109 C108 C114 C113 56.7(6) n
C107 C108 C114 C113 176.4(6) n
C109 C108 C114 C115 -179.5(6) n
C107 C108 C114 C115 -59.7(9) n
C118 C113 C114 C108 61.3(6) n
C112 C113 C114 C108 -61.2(6) n
C117 C113 C114 C108 178.2(5) n
C118 C113 C114 C115 -69.4(6) n
C112 C113 C114 C115 168.1(5) n
C117 C113 C114 C115 47.5(6) n
C108 C114 C115 C116 -163.3(6) n
C113 C114 C115 C116 -34.3(8) n
C114 C115 C116 C117 6.7(9) n
C115 C116 C117 C128 148.7(7) n
C115 C116 C117 C113 22.6(8) n
C118 C113 C117 C128 -46.9(7) n
C112 C113 C117 C128 80.4(6) n
C114 C113 C117 C128 -166.6(5) n
C118 C113 C117 C116 77.2(6) n
C112 C113 C117 C116 -155.5(6) n
C114 C113 C117 C116 -42.5(6) n
C102 C103 O120 C121 82.8(7) n
C104 C103 O120 C121 -155.2(6) n
C103 O120 C121 O122 -10.5(11) n
C103 O120 C121 C123 179.0(5) n
O122 C121 C123 C124 30.4(11) n
O120 C121 C123 C124 -159.0(7) n
C121 C123 C124 C125 -178.3(7) n
C123 C124 C125 O126 11.6(11) n
C123 C124 C125 O127 -170.1(7) n
C116 C117 C128 O129 -5.2(10) n
C113 C117 C128 O129 114.3(7) n
C116 C117 C128 C130 174.5(6) n
C113 C117 C128 C130 -65.9(7) n
C210 C201 C202 C203 -55.7(8) n
C201 C202 C203 O220 179.6(5) n
C201 C202 C203 C204 59.3(7) n
O220 C203 C204 C205 -178.1(4) n
C202 C203 C204 C205 -59.2(6) n
C203 C204 C205 C206 -121.3(5) n
C203 C204 C205 C210 56.2(6) n
C210 C205 C206 C207 2.6(8) n
C204 C205 C206 C207 179.9(5) n
C205 C206 C207 C208 14.7(8) n
C206 C207 C208 C214 -165.1(4) n
C206 C207 C208 C209 -44.2(6) n
C214 C208 C209 C211 -49.9(5) n
C207 C208 C209 C211 -171.2(5) n
C214 C208 C209 C210 -179.2(4) n
C207 C208 C209 C210 59.6(5) n
C206 C205 C210 C219 -111.2(6) n
C204 C205 C210 C219 71.4(6) n
C206 C205 C210 C201 127.7(5) n
C204 C205 C210 C201 -49.7(6) n
C206 C205 C210 C209 10.9(7) n
C204 C205 C210 C209 -166.6(4) n
C202 C201 C210 C205 49.3(7) n
C202 C201 C210 C219 -70.5(7) n
C202 C201 C210 C209 167.4(5) n
C208 C209 C210 C205 -41.9(6) n
C211 C209 C210 C205 -171.3(5) n
C208 C209 C210 C219 79.0(6) n
C211 C209 C210 C219 -50.3(6) n
C208 C209 C210 C201 -158.6(4) n
C211 C209 C210 C201 72.1(6) n
C208 C209 C211 C212 49.5(7) n
C210 C209 C211 C212 179.1(5) n
C209 C211 C212 C213 -53.7(7) n
C211 C212 C213 C218 -67.1(6) n
C211 C212 C213 C214 56.3(6) n
C211 C212 C213 C217 166.3(5) n
C207 C208 C214 C215 -55.8(6) n
C209 C208 C214 C215 -176.6(4) n
C207 C208 C214 C213 178.4(4) n
C209 C208 C214 C213 57.7(5) n
C218 C213 C214 C208 61.8(6) n
C212 C213 C214 C208 -60.5(5) n
C217 C213 C214 C208 178.2(4) n
C218 C213 C214 C215 -71.4(5) n
C212 C213 C214 C215 166.3(4) n
C217 C213 C214 C215 45.0(5) n
C208 C214 C215 C216 -165.4(4) n
C213 C214 C215 C216 -34.8(6) n
C214 C215 C216 C217 10.1(7) n
C215 C216 C217 C228 145.5(6) n
C215 C216 C217 C213 17.7(7) n
C218 C213 C217 C228 -45.3(7) n
C212 C213 C217 C228 82.0(7) n
C214 C213 C217 C228 -164.0(6) n
C218 C213 C217 C216 80.8(6) n
C212 C213 C217 C216 -151.9(5) n
C214 C213 C217 C216 -37.9(5) n
C202 C203 O220 C221 158.5(5) n
C204 C203 O220 C221 -80.7(6) n
C203 O220 C221 O222 1.9(8) n
C203 O220 C221 C223 -179.0(5) n
O222 C221 C223 C224 -34.3(9) n
O220 C221 C223 C224 146.6(6) n
C221 C223 C224 C225 -177.4(6) n
C223 C224 C225 O226 -28.4(10) n
C223 C224 C225 O227 150.1(7) n
C216 C217 C228 O229 -11.4(11) n
C213 C217 C228 O229 110.2(8) n
C216 C217 C228 C230 167.7(7) n
C213 C217 C228 C230 -70.7(9) n
C310 C301 C302 C303 -54.7(7) n
C301 C302 C303 O320 175.5(5) n
C301 C302 C303 C304 59.4(6) n
O320 C303 C304 C305 -177.0(5) n
C302 C303 C304 C305 -57.0(7) n
C303 C304 C305 C306 -129.8(6) n
C303 C304 C305 C310 51.0(7) n
C304 C305 C306 C307 -178.3(5) n
C310 C305 C306 C307 0.9(9) n
C305 C306 C307 C308 10.4(8) n
C306 C307 C308 C314 -159.8(4) n
C306 C307 C308 C309 -38.6(6) n
C314 C308 C309 C311 -49.4(5) n
C307 C308 C309 C311 -171.6(4) n
C314 C308 C309 C310 -179.1(4) n
C307 C308 C309 C310 58.7(5) n
C306 C305 C310 C301 136.5(5) n
C304 C305 C310 C301 -44.3(6) n
C306 C305 C310 C309 17.3(7) n
C304 C305 C310 C309 -163.6(4) n
C306 C305 C310 C319 -105.3(6) n
C304 C305 C310 C319 73.8(6) n
C302 C301 C310 C305 44.9(7) n
C302 C301 C310 C309 164.3(5) n
C302 C301 C310 C319 -72.6(6) n
C311 C309 C310 C305 -175.4(4) n
C308 C309 C310 C305 -46.8(5) n
C311 C309 C310 C301 65.0(5) n
C308 C309 C310 C301 -166.4(4) n
C311 C309 C310 C319 -55.7(6) n
C308 C309 C310 C319 72.8(5) n
C310 C309 C311 C312 -179.7(4) n
C308 C309 C311 C312 50.9(6) n
C309 C311 C312 C313 -54.2(6) n
C311 C312 C313 C314 54.7(5) n
C311 C312 C313 C318 -69.1(5) n
C311 C312 C313 C317 165.4(4) n
C307 C308 C314 C313 177.0(4) n
C309 C308 C314 C313 55.6(5) n
C307 C308 C314 C315 -57.2(6) n
C309 C308 C314 C315 -178.6(4) n
C312 C313 C314 C308 -58.1(5) n
C318 C313 C314 C308 64.1(5) n
C317 C313 C314 C308 179.3(4) n
C312 C313 C314 C315 169.1(4) n
C318 C313 C314 C315 -68.7(5) n
C317 C313 C314 C315 46.5(4) n
C308 C314 C315 C316 -164.2(4) n
C313 C314 C315 C316 -33.3(5) n
C314 C315 C316 C317 5.7(6) n
C315 C316 C317 C328 151.2(5) n
C315 C316 C317 C313 22.7(6) n
C312 C313 C317 C328 75.7(6) n
C314 C313 C317 C328 -168.4(5) n
C318 C313 C317 C328 -50.3(6) n
C312 C313 C317 C316 -157.7(5) n
C314 C313 C317 C316 -41.9(5) n
C318 C313 C317 C316 76.2(5) n
C302 C303 O320 C321 95.0(7) n
C304 C303 O320 C321 -145.5(6) n
C303 O320 C321 O322 -5.0(11) n
C303 O320 C321 C323 -177.8(6) n
O322 C321 C323 C324 36.2(10) n
O320 C321 C323 C324 -151.2(7) n
C321 C323 C324 C325 -175.3(6) n
C323 C324 C325 O326 11.9(10) n
C323 C324 C325 O327 -168.3(7) n
C316 C317 C328 O329 1.3(8) n
C313 C317 C328 O329 122.1(6) n
C316 C317 C328 C330 178.0(6) n
C313 C317 C328 C330 -61.2(7) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8246069
