#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/00/2230007.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_2230007
loop_
_publ_author_name
'Ketuly, Kamal Aziz'
'Hadi, A. Hamid A.'
'Ng, Seik Weng'
'Tiekink, Edward R. T.'
_publ_section_title
;
 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]--methanol (3/1)
;
_journal_coeditor_code           HB5844
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1160
_journal_page_last               o1161
_journal_paper_doi               10.1107/S1600536811013651
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '3C18 H24 O, C H4 O'
_chemical_formula_moiety         '3(C18 H24 O), C H4 O'
_chemical_formula_sum            'C18.33333 H25.33333 O1.33333'
_chemical_formula_weight         267.05
_chemical_name_common
;
17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]--methanol (3/1)
;
_chemical_name_systematic
;
13-methyl-6,7,8,9,11,12,13,14,15,16-
decahydrocyclopenta[a]phenanthren-3-ol--methanol (3/1)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.2920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   24.3084(16)
_cell_length_b                   7.7235(5)
_cell_length_c                   26.6479(18)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_cell_volume                     4560.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and
QMOL (Gans & Shalloway, 2001)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'fine-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21707
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.331
_refine_ls_abs_structure_details '2199 Friedel pairs were merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0693P)²+3.2841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                4481
_reflns_number_total             5612
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5844.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C55 H76 O4 '
_cod_database_code               2230007
_cod_database_fobs_code          2230007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_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
O O1 0.53469(10) 1.0006(3) 0.20950(10) 0.0371(6) Uani d . 1 . .
H H1 0.5204 0.9020 0.1982 0.056 Uiso calc PR 0.50 A 1
H H1' 0.5212 0.8991 0.2057 0.056 Uiso d PR 0.50 A 2
O O2 0.57490(9) 0.4963(3) 0.14534(10) 0.0321(5) Uani d . 1 . .
H H2 0.5701 0.3911 0.1366 0.048 Uiso calc R 1 . .
O O3 0.50222(10) 0.6730(3) 0.18194(10) 0.0351(6) Uani d . 1 . .
H H3 0.5235 0.6106 0.1711 0.053 Uiso calc R 1 . .
O O4 0.55238(11) 0.1609(4) 0.12576(11) 0.0421(6) Uani d . 1 . .
H H4 0.5466 0.1134 0.1515 0.063 Uiso calc R 1 . .
C C1 0.5807(19) 1.0199(18) 0.2620(12) 0.0308(17) Uani d PDU 0.50 B 1
C C2 0.6019(7) 1.1867(17) 0.2777(4) 0.0258(19) Uani d PDU 0.50 B 1
H H2A 0.5825 1.2797 0.2535 0.031 Uiso calc PR 0.50 B 1
C C3 0.6503(4) 1.2235(10) 0.3273(3) 0.0243(15) Uani d PDU 0.50 B 1
C C4 0.6678(3) 1.4130(9) 0.3394(3) 0.0302(12) Uani d PDU 0.50 B 1
H H4A 0.6321 1.4799 0.3372 0.036 Uiso calc PR 0.50 B 1
H H4B 0.6803 1.4586 0.3110 0.036 Uiso calc PR 0.50 B 1
C C5 0.7192(3) 1.4396(9) 0.3963(3) 0.0347(11) Uani d PDU 0.50 B 1
H H5A 0.7392 1.5518 0.3970 0.042 Uiso calc PR 0.50 B 1
H H5B 0.7023 1.4441 0.4244 0.042 Uiso calc PR 0.50 B 1
C C6 0.7658(3) 1.2950(8) 0.4109(3) 0.0271(10) Uani d PDU 0.50 B 1
H H6 0.7798 1.2834 0.3806 0.032 Uiso calc PR 0.50 B 1
C C7 0.8204(3) 1.3310(9) 0.4649(3) 0.0346(11) Uani d PDU 0.50 B 1
H H7 0.8048 1.3326 0.4942 0.041 Uiso calc PR 0.50 B 1
C C8 0.8559(4) 1.4986(10) 0.4715(3) 0.0503(15) Uani d PDU 0.50 B 1
H H8A 0.8349 1.5973 0.4796 0.060 Uiso calc PR 0.50 B 1
H H8B 0.8622 1.5247 0.4378 0.060 Uiso calc PR 0.50 B 1
C C9 0.9164(5) 1.4603(12) 0.5206(4) 0.066(2) Uani d PDU 0.50 B 1
H H9A 0.9204 1.5314 0.5528 0.079 Uiso calc PR 0.50 B 1
H H9B 0.9507 1.4866 0.5109 0.079 Uiso calc PR 0.50 B 1
C C10 0.9153(4) 1.2642(10) 0.5336(3) 0.0495(15) Uani d PDU 0.50 B 1
H H10A 0.9553 1.2108 0.5428 0.059 Uiso calc PR 0.50 B 1
H H10B 0.9040 1.2469 0.5649 0.059 Uiso calc PR 0.50 B 1
C C11 0.8676(3) 1.1855(9) 0.4805(2) 0.0324(11) Uani d PDU 0.50 B 1
C C12 0.8956(4) 1.1604(13) 0.4388(3) 0.0412(16) Uani d PDU 0.50 B 1
H H12A 0.9236 1.0623 0.4502 0.062 Uiso calc PR 0.50 B 1
H H12B 0.9175 1.2656 0.4374 0.062 Uiso calc PR 0.50 B 1
H H12C 0.8636 1.1375 0.4023 0.062 Uiso calc PR 0.50 B 1
C C13 0.8376(3) 1.0165(10) 0.4873(3) 0.0391(12) Uani d PDU 0.50 B 1
H H13A 0.8266 1.0278 0.5191 0.047 Uiso calc PR 0.50 B 1
H H13B 0.8666 0.9197 0.4950 0.047 Uiso calc PR 0.50 B 1
C C14 0.7801(3) 0.9748(9) 0.4348(3) 0.0332(11) Uani d PDU 0.50 B 1
H H14A 0.7923 0.9434 0.4047 0.040 Uiso calc PR 0.50 B 1
H H14B 0.7598 0.8731 0.4421 0.040 Uiso calc PR 0.50 B 1
C C15 0.7352(3) 1.1254(8) 0.4155(3) 0.0291(10) Uani d PDU 0.50 B 1
H H15 0.7199 1.1437 0.4446 0.035 Uiso calc PR 0.50 B 1
C C16 0.6799(3) 1.0863(8) 0.3618(3) 0.0252(12) Uani d PDU 0.50 B 1
C C17 0.6585(4) 0.9186(9) 0.3464(4) 0.0316(14) Uani d PDU 0.50 B 1
H H17 0.6773 0.8256 0.3708 0.038 Uiso calc PR 0.50 B 1
C C18 0.6104(6) 0.8834(16) 0.2964(5) 0.032(2) Uani d PDU 0.50 B 1
H H18A 0.5980 0.7674 0.2859 0.038 Uiso calc PR 0.50 B 1
C C1' 0.5807(19) 1.051(2) 0.2582(12) 0.0308(17) Uani d PD 0.50 B 2
C C2' 0.5974(7) 1.2241(16) 0.2647(5) 0.0258(19) Uani d PD 0.50 B 2
H H2' 0.5777 1.3046 0.2359 0.031 Uiso calc PR 0.50 B 2
C C3' 0.6434(4) 1.2783(9) 0.3139(3) 0.0243(15) Uani d PD 0.50 B 2
C C4' 0.6605(3) 1.4689(9) 0.3177(3) 0.0302(12) Uani d PD 0.50 B 2
H H4'A 0.6236 1.5397 0.3080 0.036 Uiso calc PR 0.50 B 2
H H4'B 0.6772 1.4936 0.2902 0.036 Uiso calc PR 0.50 B 2
C C5' 0.7070(3) 1.5246(9) 0.3748(3) 0.0347(11) Uani d PD 0.50 B 2
H H5'A 0.7273 1.6323 0.3714 0.042 Uiso calc PR 0.50 B 2
H H5'B 0.6862 1.5484 0.3992 0.042 Uiso calc PR 0.50 B 2
C C6' 0.7538(3) 1.3821(8) 0.3999(2) 0.0271(10) Uani d PD 0.50 B 2
H H6' 0.7712 1.3506 0.3731 0.032 Uiso calc PR 0.50 B 2
C C7' 0.8054(3) 1.4399(9) 0.4540(2) 0.0346(11) Uani d PD 0.50 B 2
H H7' 0.7870 1.4628 0.4807 0.041 Uiso calc PR 0.50 B 2
C C8' 0.8418(4) 1.6017(11) 0.4538(3) 0.0503(15) Uani d PD 0.50 B 2
H H8'A 0.8191 1.7086 0.4534 0.060 Uiso calc PR 0.50 B 2
H H8'B 0.8523 1.6022 0.4217 0.060 Uiso calc PR 0.50 B 2
C C9' 0.8987(5) 1.5852(12) 0.5081(3) 0.066(2) Uani d PD 0.50 B 2
H H9'1 0.9355 1.6033 0.5014 0.079 Uiso calc PR 0.50 B 2
H H9'2 0.8981 1.6724 0.5351 0.079 Uiso calc PR 0.50 B 2
C C10' 0.8980(4) 1.4011(11) 0.5298(3) 0.0495(15) Uani d PD 0.50 B 2
H H10C 0.8841 1.4027 0.5599 0.059 Uiso calc PR 0.50 B 2
H H10D 0.9387 1.3487 0.5437 0.059 Uiso calc PR 0.50 B 2
C C11' 0.8534(3) 1.2992(9) 0.4799(3) 0.0324(11) Uani d PD 0.50 B 2
C C12' 0.8849(4) 1.2449(12) 0.4428(4) 0.0412(16) Uani d PD 0.50 B 2
H H12D 0.9143 1.1534 0.4610 0.062 Uiso calc PR 0.50 B 2
H H12E 0.9057 1.3450 0.4360 0.062 Uiso calc PR 0.50 B 2
H H12F 0.8548 1.2015 0.4077 0.062 Uiso calc PR 0.50 B 2
C C13' 0.8224(3) 1.1431(9) 0.4919(3) 0.0391(12) Uani d PD 0.50 B 2
H H13C 0.8076 1.1752 0.5201 0.047 Uiso calc PR 0.50 B 2
H H13D 0.8521 1.0485 0.5071 0.047 Uiso calc PR 0.50 B 2
C C14' 0.7688(3) 1.0772(9) 0.4399(3) 0.0332(11) Uani d PD 0.50 B 2
H H14C 0.7844 1.0282 0.4140 0.040 Uiso calc PR 0.50 B 2
H H14D 0.7479 0.9834 0.4504 0.040 Uiso calc PR 0.50 B 2
C C15' 0.7235(3) 1.2217(8) 0.4109(3) 0.0291(10) Uani d PD 0.50 B 2
H H15' 0.7047 1.2577 0.4364 0.035 Uiso calc PR 0.50 B 2
C C16' 0.6717(3) 1.1612(9) 0.3566(3) 0.0252(12) Uani d PD 0.50 B 2
C C17' 0.6509(4) 0.9919(9) 0.3498(4) 0.0316(14) Uani d PD 0.50 B 2
H H17' 0.6689 0.9127 0.3793 0.038 Uiso calc PR 0.50 B 2
C C18' 0.6048(6) 0.9332(16) 0.3013(5) 0.032(2) Uani d PD 0.50 B 2
H H18' 0.5903 0.8175 0.2978 0.038 Uiso calc PR 0.50 B 2
C C19 0.63506(13) 0.5273(5) 0.17821(14) 0.0312(7) Uani d . 1 D .
C C20 0.65239(13) 0.6954(4) 0.19521(13) 0.0263(7) Uani d . 1 . .
H H20 0.6233 0.7856 0.1825 0.032 Uiso calc R 1 . .
C C21 0.71149(14) 0.7350(4) 0.23044(13) 0.0265(7) Uani d . 1 D .
C C22 0.72835(14) 0.9220(5) 0.24470(14) 0.0298(7) Uani d . 1 . .
H H22A 0.7000 0.9733 0.2587 0.036 Uiso calc R 1 . .
H H22B 0.7231 0.9848 0.2106 0.036 Uiso calc R 1 . .
C C23 0.79207(15) 0.9501(5) 0.28701(16) 0.0417(9) Uani d D 1 D .
H H23A 0.7925 0.9421 0.3243 0.050 Uiso calc R 1 . .
H H23B 0.8051 1.0684 0.2826 0.050 Uiso calc R 1 . .
C C24 0.83713(12) 0.8193(5) 0.28247(13) 0.0291(7) Uani d D 1 . .
H H24 0.8366 0.8249 0.2448 0.035 Uiso calc PR 0.50 C 3
H H24' 0.8341 0.8233 0.2439 0.035 Uiso calc PR 0.50 C 4
C C25 0.9010(3) 0.8549(10) 0.3256(5) 0.0329(9) Uani d PDU 0.50 D 3
H H25 0.9031 0.8668 0.3637 0.039 Uiso calc PR 0.50 D 3
C C26 0.9332(3) 1.0042(10) 0.3095(3) 0.0375(16) Uani d PDU 0.50 D 3
H H26A 0.9236 1.1166 0.3219 0.045 Uiso calc PR 0.50 D 3
H H26B 0.9197 1.0082 0.2691 0.045 Uiso calc PR 0.50 D 3
C C27 1.0029(3) 0.9685(11) 0.3383(4) 0.0450(17) Uani d PDU 0.50 D 3
H H27A 1.0235 1.0554 0.3673 0.054 Uiso calc PR 0.50 D 3
H H27B 1.0212 0.9700 0.3113 0.054 Uiso calc PR 0.50 D 3
C C28 1.0068(6) 0.7803(13) 0.3641(5) 0.0421(13) Uani d PDU 0.50 D 3
H H28A 1.0085 0.7846 0.4019 0.051 Uiso calc PR 0.50 D 3
H H28B 1.0414 0.7130 0.3641 0.051 Uiso calc PR 0.50 D 3
C C29 0.9437(3) 0.7076(11) 0.3205(4) 0.0427(12) Uani d PDU 0.50 D 3
C C30 0.9483(3) 0.7570(11) 0.2639(3) 0.0380(14) Uani d PDU 0.50 D 3
H H30A 0.9750 0.6748 0.2569 0.057 Uiso calc PR 0.50 D 3
H H30B 0.9645 0.8744 0.2666 0.057 Uiso calc PR 0.50 D 3
H H30C 0.9080 0.7519 0.2336 0.057 Uiso calc PR 0.50 D 3
C C31 0.9289(4) 0.5501(11) 0.3333(5) 0.0707(16) Uani d PDU 0.50 D 3
H H31A 0.9440 0.5444 0.3739 0.085 Uiso calc PR 0.50 D 3
H H31B 0.9517 0.4628 0.3223 0.085 Uiso calc PR 0.50 D 3
C C32 0.8617(3) 0.4922(9) 0.3089(4) 0.0390(17) Uani d PDU 0.50 D 3
H H32A 0.8538 0.4186 0.2762 0.047 Uiso calc PR 0.50 D 3
H H32B 0.8546 0.4210 0.3365 0.047 Uiso calc PR 0.50 D 3
C C33 0.81816(14) 0.6413(5) 0.29238(16) 0.0374(8) Uani d D 1 D .
H H33 0.8114 0.6600 0.3265 0.045 Uiso calc PR 0.50 E 3
H H33' 0.8201 0.6330 0.3305 0.045 Uiso calc PR 0.50 E 4
C C34 0.75458(15) 0.6010(5) 0.25019(16) 0.0379(8) Uani d D 1 . .
C C35 0.73591(17) 0.4339(5) 0.2302(2) 0.0539(12) Uani d . 1 D .
H H35 0.7649 0.3432 0.2414 0.065 Uiso calc R 1 . .
C C36 0.67717(16) 0.3952(5) 0.19488(18) 0.0462(10) Uani d . 1 . .
H H36 0.6659 0.2800 0.1823 0.055 Uiso calc R 1 D .
C C37 0.44552(13) 0.6013(4) 0.16512(13) 0.0269(7) Uani d . 1 . .
C C38 0.43350(13) 0.4347(4) 0.14478(13) 0.0267(7) Uani d . 1 . .
H H38 0.4648 0.3682 0.1416 0.032 Uiso calc R 1 . .
C C39 0.37618(14) 0.3624(4) 0.12873(13) 0.0252(6) Uani d . 1 . .
C C40 0.36749(14) 0.1753(4) 0.10990(14) 0.0299(7) Uani d . 1 . .
H H40A 0.4026 0.1064 0.1345 0.036 Uiso calc R 1 . .
H H40B 0.3659 0.1685 0.0722 0.036 Uiso calc R 1 . .
C C41 0.30981(13) 0.0976(4) 0.11006(13) 0.0256(6) Uani d . 1 . .
H H41A 0.3019 -0.0169 0.0917 0.031 Uiso calc R 1 . .
H H41B 0.3142 0.0818 0.1484 0.031 Uiso calc R 1 . .
C C42 0.25784(13) 0.2197(4) 0.07961(12) 0.0215(6) Uani d . 1 . .
H H42 0.2593 0.2513 0.0438 0.026 Uiso calc R 1 . .
C C43 0.19548(13) 0.1471(4) 0.06774(13) 0.0241(6) Uani d . 1 . .
H H43 0.1931 0.1328 0.1041 0.029 Uiso calc R 1 . .
C C44 0.17621(15) -0.0260(5) 0.03742(15) 0.0337(8) Uani d . 1 . .
H H44A 0.1941 -0.1246 0.0626 0.040 Uiso calc R 1 . .
H H44B 0.1883 -0.0332 0.0063 0.040 Uiso calc R 1 . .
C C45 0.10627(15) -0.0241(5) 0.01659(15) 0.0375(8) Uani d . 1 . .
H H45A 0.0868 -0.0545 -0.0230 0.045 Uiso calc R 1 . .
H H45B 0.0932 -0.1085 0.0375 0.045 Uiso calc R 1 . .
C C46 0.08903(14) 0.1616(5) 0.02594(14) 0.0323(7) Uani d . 1 . .
H H46A 0.0530 0.2018 -0.0062 0.039 Uiso calc R 1 . .
H H46B 0.0804 0.1669 0.0591 0.039 Uiso calc R 1 . .
C C47 0.14434(14) 0.2722(4) 0.03357(13) 0.0263(7) Uani d . 1 . .
C C48 0.14362(15) 0.3073(5) -0.02335(13) 0.0330(8) Uani d . 1 . .
H H48A 0.1806 0.3688 -0.0191 0.050 Uiso calc R 1 . .
H H48B 0.1084 0.3785 -0.0450 0.050 Uiso calc R 1 . .
H H48C 0.1414 0.1972 -0.0424 0.050 Uiso calc R 1 . .
C C49 0.15223(13) 0.4399(4) 0.06586(14) 0.0295(7) Uani d . 1 . .
H H49A 0.1446 0.4173 0.0990 0.035 Uiso calc R 1 . .
H H49B 0.1220 0.5252 0.0428 0.035 Uiso calc R 1 . .
C C50 0.21556(13) 0.5173(4) 0.08362(14) 0.0267(7) Uani d . 1 . .
H H50A 0.2198 0.6172 0.1082 0.032 Uiso calc R 1 . .
H H50B 0.2203 0.5606 0.0507 0.032 Uiso calc R 1 . .
C C51 0.26593(13) 0.3857(4) 0.11363(12) 0.0212(6) Uani d . 1 . .
H H51 0.2615 0.3518 0.1480 0.025 Uiso calc R 1 . .
C C52 0.32922(12) 0.4613(4) 0.13156(12) 0.0214(6) Uani d . 1 . .
C C53 0.34287(13) 0.6289(4) 0.15313(12) 0.0236(6) Uani d . 1 . .
H H53 0.3118 0.6967 0.1563 0.028 Uiso calc R 1 . .
C C54 0.40010(14) 0.6995(4) 0.17005(12) 0.0261(6) Uani d . 1 . .
H H54 0.4082 0.8133 0.1848 0.031 Uiso calc R 1 . .
C C55 0.51180(17) 0.0929(7) 0.07527(17) 0.0532(11) Uani d . 1 . .
H H55A 0.4705 0.1248 0.0692 0.080 Uiso calc R 1 . .
H H55B 0.5155 -0.0335 0.0759 0.080 Uiso calc R 1 . .
H H55C 0.5211 0.1399 0.0455 0.080 Uiso calc R 1 . .
C C25' 0.9021(3) 0.8583(11) 0.3213(5) 0.0329(9) Uani d PD 0.50 D 4
H H25' 0.9004 0.8364 0.3576 0.039 Uiso calc PR 0.50 D 4
C C26' 0.9282(3) 1.0474(11) 0.3304(4) 0.0375(16) Uani d PD 0.50 D 4
H H26C 0.9188 1.1072 0.2950 0.045 Uiso calc PR 0.50 D 4
H H26D 0.9126 1.1169 0.3530 0.045 Uiso calc PR 0.50 D 4
C C27' 0.9963(3) 1.0124(12) 0.3613(4) 0.0450(17) Uani d PD 0.50 D 4
H H27C 1.0112 1.0570 0.3995 0.054 Uiso calc PR 0.50 D 4
H H27D 1.0188 1.0710 0.3425 0.054 Uiso calc PR 0.50 D 4
C C28' 1.0058(6) 0.8123(13) 0.3618(6) 0.0421(13) Uani d PD 0.50 D 4
H H28C 1.0389 0.7862 0.3505 0.051 Uiso calc PR 0.50 D 4
H H28D 1.0173 0.7673 0.3996 0.051 Uiso calc PR 0.50 D 4
C C29' 0.9489(4) 0.7248(13) 0.3231(4) 0.0427(12) Uani d PD 0.50 D 4
C C30' 0.9486(3) 0.6490(10) 0.2694(3) 0.0380(14) Uani d PD 0.50 D 4
H H30D 0.9702 0.5383 0.2773 0.057 Uiso calc PR 0.50 D 4
H H30E 0.9686 0.7300 0.2540 0.057 Uiso calc PR 0.50 D 4
H H30F 0.9069 0.6307 0.2428 0.057 Uiso calc PR 0.50 D 4
C C31' 0.9282(4) 0.5437(11) 0.3375(3) 0.0707(16) Uani d PRD 0.50 D 4
H H31C 0.9222 0.5495 0.3721 0.085 Uiso calc PR 0.50 D 4
H H31D 0.9576 0.4512 0.3407 0.085 Uiso calc PR 0.50 D 4
C C32' 0.8661(3) 0.5148(12) 0.2856(3) 0.0390(17) Uani d PD 0.50 D 4
H H32C 0.8708 0.5414 0.2512 0.047 Uiso calc PR 0.50 D 4
H H32D 0.8528 0.3930 0.2840 0.047 Uiso calc PR 0.50 D 4
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1 . . 120.0 ?
C1' O1 H1' . . 120.2 ?
C1 O1 H1' . . 109.5 ?
C19 O2 H2 . . 109.5 ?
C37 O3 H3 . . 109.5 ?
C55 O4 H4 . . 109.5 ?
C2 C1 C18 . . 118.6(17) ?
C2 C1 O1 . . 116.5(11) ?
C18 C1 O1 . . 124.5(12) ?
C1 C2 C3 . . 122.7(12) ?
C1 C2 H2A . . 118.7 ?
C3 C2 H2A . . 118.7 ?
C2 C3 C16 . . 118.5(7) ?
C2 C3 C4 . . 116.8(7) ?
C16 C3 C4 . . 124.6(7) ?
C3 C4 C5 . . 112.4(6) ?
C3 C4 H4A . . 109.1 ?
C5 C4 H4A . . 109.1 ?
C3 C4 H4B . . 109.1 ?
C5 C4 H4B . . 109.1 ?
H4A C4 H4B . . 107.8 ?
C6 C5 C4 . . 111.9(5) ?
C6 C5 H5A . . 109.2 ?
C4 C5 H5A . . 109.2 ?
C6 C5 H5B . . 109.2 ?
C4 C5 H5B . . 109.2 ?
H5A C5 H5B . . 107.9 ?
C5 C6 C7 . . 111.9(5) ?
C5 C6 C15 . . 108.2(5) ?
C7 C6 C15 . . 109.9(5) ?
C5 C6 H6 . . 108.9 ?
C7 C6 H6 . . 108.9 ?
C15 C6 H6 . . 108.9 ?
C8 C7 C6 . . 119.6(6) ?
C8 C7 C11 . . 105.4(6) ?
C6 C7 C11 . . 112.6(5) ?
C8 C7 H7 . . 106.1 ?
C6 C7 H7 . . 106.1 ?
C11 C7 H7 . . 106.1 ?
C7 C8 C9 . . 103.4(6) ?
C7 C8 H8A . . 111.1 ?
C9 C8 H8A . . 111.1 ?
C7 C8 H8B . . 111.1 ?
C9 C8 H8B . . 111.1 ?
H8A C8 H8B . . 109.0 ?
C8 C9 C10 . . 106.2(7) ?
C8 C9 H9A . . 110.5 ?
C10 C9 H9A . . 110.5 ?
C8 C9 H9B . . 110.5 ?
C10 C9 H9B . . 110.5 ?
H9A C9 H9B . . 108.7 ?
C11 C10 C9 . . 104.8(6) ?
C11 C10 H10A . . 110.8 ?
C9 C10 H10A . . 110.8 ?
C11 C10 H10B . . 110.8 ?
C9 C10 H10B . . 110.8 ?
H10A C10 H10B . . 108.9 ?
C12 C11 C7 . . 113.6(6) ?
C12 C11 C10 . . 108.9(6) ?
C7 C11 C10 . . 99.0(6) ?
C12 C11 C13 . . 110.5(6) ?
C7 C11 C13 . . 108.3(5) ?
C10 C11 C13 . . 116.2(5) ?
C11 C13 C14 . . 111.3(5) ?
C11 C13 H13A . . 109.4 ?
C14 C13 H13A . . 109.4 ?
C11 C13 H13B . . 109.4 ?
C14 C13 H13B . . 109.4 ?
H13A C13 H13B . . 108.0 ?
C15 C14 C13 . . 113.5(6) ?
C15 C14 H14A . . 108.9 ?
C13 C14 H14A . . 108.9 ?
C15 C14 H14B . . 108.9 ?
C13 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.7 ?
C14 C15 C6 . . 111.8(5) ?
C14 C15 C16 . . 113.2(5) ?
C6 C15 C16 . . 111.1(5) ?
C14 C15 H15 . . 106.8 ?
C6 C15 H15 . . 106.8 ?
C16 C15 H15 . . 106.8 ?
C17 C16 C3 . . 118.9(7) ?
C17 C16 C15 . . 122.3(6) ?
C3 C16 C15 . . 118.8(6) ?
C18 C17 C16 . . 121.9(9) ?
C18 C17 H17 . . 119.1 ?
C16 C17 H17 . . 119.1 ?
C1 C18 C17 . . 119.2(13) ?
C1 C18 H18A . . 120.4 ?
C17 C18 H18A . . 120.4 ?
O1 C1' C18' . . 119.9(12) ?
O1 C1' C2' . . 118.1(12) ?
C18' C1' C2' . . 121.6(16) ?
C1' C2' C3' . . 119.2(11) ?
C1' C2' H2' . . 120.4 ?
C3' C2' H2' . . 120.4 ?
C2' C3' C16' . . 120.6(7) ?
C2' C3' C4' . . 116.4(7) ?
C16' C3' C4' . . 122.9(7) ?
C3' C4' C5' . . 113.9(6) ?
C3' C4' H4'A . . 108.8 ?
C5' C4' H4'A . . 108.8 ?
C3' C4' H4'B . . 108.8 ?
C5' C4' H4'B . . 108.8 ?
H4'A C4' H4'B . . 107.7 ?
C6' C5' C4' . . 110.2(5) ?
C6' C5' H5'A . . 109.6 ?
C4' C5' H5'A . . 109.6 ?
C6' C5' H5'B . . 109.6 ?
C4' C5' H5'B . . 109.6 ?
H5'A C5' H5'B . . 108.1 ?
C5' C6' C15' . . 109.7(5) ?
C5' C6' C7' . . 112.1(5) ?
C15' C6' C7' . . 109.1(5) ?
C5' C6' H6' . . 108.6 ?
C15' C6' H6' . . 108.6 ?
C7' C6' H6' . . 108.6 ?
C8' C7' C11' . . 104.2(6) ?
C8' C7' C6' . . 119.0(5) ?
C11' C7' C6' . . 113.1(5) ?
C8' C7' H7' . . 106.6 ?
C11' C7' H7' . . 106.6 ?
C6' C7' H7' . . 106.6 ?
C7' C8' C9' . . 103.1(6) ?
C7' C8' H8'A . . 111.1 ?
C9' C8' H8'A . . 111.1 ?
C7' C8' H8'B . . 111.1 ?
C9' C8' H8'B . . 111.1 ?
H8'A C8' H8'B . . 109.1 ?
C10' C9' C8' . . 106.5(7) ?
C10' C9' H9'1 . . 110.4 ?
C8' C9' H9'1 . . 110.4 ?
C10' C9' H9'2 . . 110.4 ?
C8' C9' H9'2 . . 110.4 ?
H9'1 C9' H9'2 . . 108.6 ?
C9' C10' C11' . . 105.0(6) ?
C9' C10' H10C . . 110.7 ?
C11' C10' H10C . . 110.7 ?
C9' C10' H10D . . 110.7 ?
C11' C10' H10D . . 110.7 ?
H10C C10' H10D . . 108.8 ?
C13' C11' C7' . . 107.6(6) ?
C13' C11' C12' . . 109.8(6) ?
C7' C11' C12' . . 113.1(6) ?
C13' C11' C10' . . 117.0(6) ?
C7' C11' C10' . . 99.3(6) ?
C12' C11' C10' . . 109.6(7) ?
C11' C12' H12D . . 109.5 ?
C11' C12' H12E . . 109.5 ?
H12D C12' H12E . . 109.5 ?
C11' C12' H12F . . 109.5 ?
H12D C12' H12F . . 109.5 ?
H12E C12' H12F . . 109.5 ?
C11' C13' C14' . . 112.3(5) ?
C11' C13' H13C . . 109.1 ?
C14' C13' H13C . . 109.1 ?
C11' C13' H13D . . 109.1 ?
C14' C13' H13D . . 109.1 ?
H13C C13' H13D . . 107.9 ?
C15' C14' C13' . . 112.1(6) ?
C15' C14' H14C . . 109.2 ?
C13' C14' H14C . . 109.2 ?
C15' C14' H14D . . 109.2 ?
C13' C14' H14D . . 109.2 ?
H14C C14' H14D . . 107.9 ?
C6' C15' C14' . . 112.5(5) ?
C6' C15' C16' . . 109.6(5) ?
C14' C15' C16' . . 113.0(5) ?
C6' C15' H15' . . 107.1 ?
C14' C15' H15' . . 107.1 ?
C16' C15' H15' . . 107.1 ?
C17' C16' C3' . . 118.2(7) ?
C17' C16' C15' . . 121.3(6) ?
C3' C16' C15' . . 120.4(6) ?
C16' C17' C18' . . 122.7(9) ?
C16' C17' H17' . . 118.7 ?
C18' C17' H17' . . 118.7 ?
C1' C18' C17' . . 117.3(14) ?
C1' C18' H18' . . 121.4 ?
C17' C18' H18' . . 121.4 ?
O2 C19 C20 . . 118.1(3) ?
O2 C19 C36 . . 121.7(3) ?
C20 C19 C36 . . 120.2(3) ?
C19 C20 C21 . . 121.3(3) ?
C19 C20 H20 . . 119.4 ?
C21 C20 H20 . . 119.4 ?
C20 C21 C34 . . 119.5(3) ?
C20 C21 C22 . . 118.7(3) ?
C34 C21 C22 . . 121.7(3) ?
C21 C22 C23 . . 114.5(3) ?
C21 C22 H22A . . 108.6 ?
C23 C22 H22A . . 108.6 ?
C21 C22 H22B . . 108.6 ?
C23 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.6 ?
C22 C23 C24 . . 113.2(3) ?
C22 C23 H23A . . 108.9 ?
C24 C23 H23A . . 108.9 ?
C22 C23 H23B . . 108.9 ?
C24 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.8 ?
C33 C24 C25' . . 111.6(5) ?
C33 C24 C25 . . 108.8(4) ?
C33 C24 C23 . . 107.9(3) ?
C25' C24 C23 . . 113.1(4) ?
C25 C24 C23 . . 111.1(3) ?
C33 C24 H24 . . 109.7 ?
C25' C24 H24 . . 104.8 ?
C25 C24 H24 . . 109.7 ?
C23 C24 H24 . . 109.7 ?
C33 C24 H24' . . 108.0 ?
C25' C24 H24' . . 108.0 ?
C25 C24 H24' . . 112.9 ?
C23 C24 H24' . . 108.0 ?
C24 C25 C26 . . 113.5(7) ?
C24 C25 C29 . . 107.7(6) ?
C24 C25 H25 . . 113.1 ?
C26 C25 H25 . . 113.1 ?
C29 C25 H25 . . 113.1 ?
C25 C26 C27 . . 107.5(5) ?
C25 C26 H26A . . 110.2 ?
C27 C26 H26A . . 110.2 ?
C25 C26 H26B . . 110.2 ?
C27 C26 H26B . . 110.2 ?
H26A C26 H26B . . 108.5 ?
C26 C27 C28 . . 103.3(6) ?
C26 C27 H27A . . 111.1 ?
C28 C27 H27A . . 111.1 ?
C26 C27 H27B . . 111.1 ?
C28 C27 H27B . . 111.1 ?
H27A C27 H27B . . 109.1 ?
C27 C28 C29 . . 97.9(5) ?
C27 C28 H28A . . 112.2 ?
C29 C28 H28A . . 112.2 ?
C27 C28 H28B . . 112.2 ?
C29 C28 H28B . . 112.2 ?
H28A C28 H28B . . 109.8 ?
C31 C29 C25 . . 111.9(6) ?
C31 C29 C28 . . 114.0(7) ?
C25 C29 C28 . . 98.7(8) ?
C31 C29 C30 . . 125.5(7) ?
C25 C29 C30 . . 102.2(6) ?
C28 C29 C30 . . 100.6(7) ?
C29 C31 C32 . . 119.7(7) ?
C29 C31 H31A . . 107.4 ?
C32 C31 H31A . . 107.4 ?
C29 C31 H31B . . 107.4 ?
C32 C31 H31B . . 107.4 ?
H31A C31 H31B . . 106.9 ?
C33 C32 C31 . . 113.2(5) ?
C33 C32 H32A . . 108.9 ?
C31 C32 H32A . . 108.9 ?
C33 C32 H32B . . 108.9 ?
C31 C32 H32B . . 108.9 ?
H32A C32 H32B . . 107.7 ?
C32 C33 C24 . . 121.4(3) ?
C32 C33 C34 . . 116.0(4) ?
C24 C33 C34 . . 110.3(3) ?
C24 C33 C32' . . 104.5(4) ?
C34 C33 C32' . . 111.1(4) ?
C32 C33 H33 . . 101.8 ?
C24 C33 H33 . . 101.8 ?
C34 C33 H33 . . 101.8 ?
C24 C33 H33' . . 110.3 ?
C34 C33 H33' . . 110.3 ?
C32' C33 H33' . . 110.3 ?
C35 C34 C21 . . 117.4(3) ?
C35 C34 C33 . . 122.8(3) ?
C21 C34 C33 . . 119.8(3) ?
C36 C35 C34 . . 122.8(4) ?
C36 C35 H35 . . 118.6 ?
C34 C35 H35 . . 118.6 ?
C35 C36 C19 . . 118.7(3) ?
C35 C36 H36 . . 120.7 ?
C19 C36 H36 . . 120.7 ?
O3 C37 C38 . . 121.6(3) ?
O3 C37 C54 . . 118.5(3) ?
C38 C37 C54 . . 119.9(3) ?
C37 C38 C39 . . 121.1(3) ?
C37 C38 H38 . . 119.4 ?
C39 C38 H38 . . 119.4 ?
C38 C39 C52 . . 119.9(3) ?
C38 C39 C40 . . 118.0(3) ?
C52 C39 C40 . . 122.1(3) ?
C39 C40 C41 . . 112.1(3) ?
C39 C40 H40A . . 109.2 ?
C41 C40 H40A . . 109.2 ?
C39 C40 H40B . . 109.2 ?
C41 C40 H40B . . 109.2 ?
H40A C40 H40B . . 107.9 ?
C42 C41 C40 . . 108.5(3) ?
C42 C41 H41A . . 110.0 ?
C40 C41 H41A . . 110.0 ?
C42 C41 H41B . . 110.0 ?
C40 C41 H41B . . 110.0 ?
H41A C41 H41B . . 108.4 ?
C41 C42 C43 . . 114.9(3) ?
C41 C42 C51 . . 109.1(2) ?
C43 C42 C51 . . 107.8(2) ?
C41 C42 H42 . . 108.3 ?
C43 C42 H42 . . 108.3 ?
C51 C42 H42 . . 108.3 ?
C42 C43 C44 . . 119.5(3) ?
C42 C43 C47 . . 112.6(2) ?
C44 C43 C47 . . 103.8(2) ?
C42 C43 H43 . . 106.7 ?
C44 C43 H43 . . 106.7 ?
C47 C43 H43 . . 106.7 ?
C43 C44 C45 . . 103.4(3) ?
C43 C44 H44A . . 111.1 ?
C45 C44 H44A . . 111.1 ?
C43 C44 H44B . . 111.1 ?
C45 C44 H44B . . 111.1 ?
H44A C44 H44B . . 109.0 ?
C46 C45 C44 . . 106.3(3) ?
C46 C45 H45A . . 110.5 ?
C44 C45 H45A . . 110.5 ?
C46 C45 H45B . . 110.5 ?
C44 C45 H45B . . 110.5 ?
H45A C45 H45B . . 108.7 ?
C47 C46 C45 . . 104.9(3) ?
C47 C46 H46A . . 110.8 ?
C45 C46 H46A . . 110.8 ?
C47 C46 H46B . . 110.8 ?
C45 C46 H46B . . 110.8 ?
H46A C46 H46B . . 108.8 ?
C49 C47 C48 . . 110.8(3) ?
C49 C47 C46 . . 116.6(3) ?
C48 C47 C46 . . 108.3(3) ?
C49 C47 C43 . . 108.4(2) ?
C48 C47 C43 . . 111.9(3) ?
C46 C47 C43 . . 100.3(3) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 C50 . . 112.5(3) ?
C47 C49 H49A . . 109.1 ?
C50 C49 H49A . . 109.1 ?
C47 C49 H49B . . 109.1 ?
C50 C49 H49B . . 109.1 ?
H49A C49 H49B . . 107.8 ?
C49 C50 C51 . . 112.7(3) ?
C49 C50 H50A . . 109.0 ?
C51 C50 H50A . . 109.0 ?
C49 C50 H50B . . 109.0 ?
C51 C50 H50B . . 109.0 ?
H50A C50 H50B . . 107.8 ?
C52 C51 C42 . . 111.8(2) ?
C52 C51 C50 . . 113.2(2) ?
C42 C51 C50 . . 111.3(2) ?
C52 C51 H51 . . 106.7 ?
C42 C51 H51 . . 106.7 ?
C50 C51 H51 . . 106.7 ?
C53 C52 C39 . . 117.7(3) ?
C53 C52 C51 . . 121.4(3) ?
C39 C52 C51 . . 120.9(3) ?
C54 C53 C52 . . 122.3(3) ?
C54 C53 H53 . . 118.9 ?
C52 C53 H53 . . 118.9 ?
C53 C54 C37 . . 119.0(3) ?
C53 C54 H54 . . 120.5 ?
C37 C54 H54 . . 120.5 ?
O4 C55 H55A . . 109.5 ?
O4 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
O4 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C24 C25' C29' . . 116.2(7) ?
C24 C25' C26' . . 122.0(6) ?
C29' C25' C26' . . 112.1(7) ?
C24 C25' H25' . . 100.5 ?
C29' C25' H25' . . 100.5 ?
C26' C25' H25' . . 100.5 ?
C27' C26' C25' . . 101.4(6) ?
C27' C26' H26C . . 111.5 ?
C25' C26' H26C . . 111.5 ?
C27' C26' H26D . . 111.5 ?
C25' C26' H26D . . 111.5 ?
H26C C26' H26D . . 109.3 ?
C26' C27' C28' . . 107.5(7) ?
C26' C27' H27C . . 110.2 ?
C28' C27' H27C . . 110.2 ?
C26' C27' H27D . . 110.2 ?
C28' C27' H27D . . 110.2 ?
H27C C27' H27D . . 108.5 ?
C29' C28' C27' . . 110.4(8) ?
C29' C28' H28C . . 109.6 ?
C27' C28' H28C . . 109.6 ?
C29' C28' H28D . . 109.6 ?
C27' C28' H28D . . 109.6 ?
H28C C28' H28D . . 108.1 ?
C28' C29' C25' . . 100.5(9) ?
C28' C29' C30' . . 117.2(9) ?
C25' C29' C30' . . 120.6(8) ?
C28' C29' C31' . . 121.7(8) ?
C25' C29' C31' . . 107.3(7) ?
C30' C29' C31' . . 90.5(6) ?
C29' C31' C32' . . 101.3(7) ?
C29' C31' H31C . . 111.5 ?
C32' C31' H31C . . 111.5 ?
C29' C31' H31D . . 111.5 ?
C32' C31' H31D . . 111.5 ?
H31C C31' H31D . . 109.3 ?
C33 C32' C31' . . 107.0(6) ?
C33 C32' H32C . . 110.3 ?
C31' C32' H32C . . 110.3 ?
C33 C32' H32D . . 110.3 ?
C31' C32' H32D . . 110.3 ?
H32C C32' H32D . . 108.6 ?
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
O1 C1' . 1.38(2) ?
O1 C1 . 1.39(2) ?
O1 H1 . 0.8400 ?
O1 H1' . 0.8400 ?
O2 C19 . 1.382(4) ?
O2 H2 . 0.8400 ?
O3 C37 . 1.378(4) ?
O3 H3 . 0.8400 ?
O4 C55 . 1.402(4) ?
O4 H4 . 0.8400 ?
C1 C2 . 1.386(9) ?
C1 C18 . 1.388(10) ?
C2 C3 . 1.391(9) ?
C2 H2A . 0.9500 ?
C3 C16 . 1.394(7) ?
C3 C4 . 1.522(8) ?
C4 C5 . 1.532(7) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.523(7) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.529(7) ?
C6 C15 . 1.536(7) ?
C6 H6 . 1.0000 ?
C7 C8 . 1.526(8) ?
C7 C11 . 1.536(8) ?
C7 H7 . 1.0000 ?
C8 C9 . 1.542(8) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.557(9) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.539(7) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.535(8) ?
C11 C13 . 1.542(8) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.550(7) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.532(7) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C16 . 1.536(8) ?
C15 H15 . 1.0000 ?
C16 C17 . 1.393(8) ?
C17 C18 . 1.392(9) ?
C17 H17 . 0.9500 ?
C18 H18A . 0.9500 ?
C1' C18' . 1.390(10) ?
C1' C2' . 1.390(9) ?
C2' C3' . 1.392(9) ?
C2' H2' . 0.9500 ?
C3' C16' . 1.393(7) ?
C3' C4' . 1.522(8) ?
C4' C5' . 1.537(7) ?
C4' H4'A . 0.9900 ?
C4' H4'B . 0.9900 ?
C5' C6' . 1.526(7) ?
C5' H5'A . 0.9900 ?
C5' H5'B . 0.9900 ?
C6' C15' . 1.530(7) ?
C6' C7' . 1.536(7) ?
C6' H6' . 1.0000 ?
C7' C8' . 1.532(8) ?
C7' C11' . 1.535(8) ?
C7' H7' . 1.0000 ?
C8' C9' . 1.541(8) ?
C8' H8'A . 0.9900 ?
C8' H8'B . 0.9900 ?
C9' C10' . 1.539(9) ?
C9' H9'1 . 0.9900 ?
C9' H9'2 . 0.9900 ?
C10' C11' . 1.542(8) ?
C10' H10C . 0.9900 ?
C10' H10D . 0.9900 ?
C11' C13' . 1.525(8) ?
C11' C12' . 1.536(8) ?
C12' H12D . 0.9800 ?
C12' H12E . 0.9800 ?
C12' H12F . 0.9800 ?
C13' C14' . 1.546(8) ?
C13' H13C . 0.9900 ?
C13' H13D . 0.9900 ?
C14' C15' . 1.535(7) ?
C14' H14C . 0.9900 ?
C14' H14D . 0.9900 ?
C15' C16' . 1.548(8) ?
C15' H15' . 1.0000 ?
C16' C17' . 1.387(8) ?
C17' C18' . 1.393(9) ?
C17' H17' . 0.9500 ?
C18' H18' . 0.9500 ?
C19 C20 . 1.382(5) ?
C19 C36 . 1.383(5) ?
C20 C21 . 1.389(4) ?
C20 H20 . 0.9500 ?
C21 C34 . 1.411(5) ?
C21 C22 . 1.506(5) ?
C22 C23 . 1.510(4) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.531(5) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C33 . 1.507(5) ?
C24 C25' . 1.520(8) ?
C24 C25 . 1.530(8) ?
C24 H24 . 1.0000 ?
C24 H24' . 1.0000 ?
C25 C26 . 1.549(9) ?
C25 C29 . 1.583(8) ?
C25 H25 . 1.0000 ?
C26 C27 . 1.571(7) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.595(9) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.598(8) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C31 . 1.352(11) ?
C29 C30 . 1.603(9) ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C32 . 1.554(7) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 C33 . 1.503(6) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.523(4) ?
C33 C32' . 1.588(7) ?
C33 H33 . 1.0000 ?
C33 H33' . 1.0000 ?
C34 C35 . 1.399(5) ?
C35 C36 . 1.382(5) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C38 . 1.380(5) ?
C37 C54 . 1.389(4) ?
C38 C39 . 1.395(4) ?
C38 H38 . 0.9500 ?
C39 C52 . 1.401(4) ?
C39 C40 . 1.515(4) ?
C40 C41 . 1.527(4) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 C42 . 1.517(4) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 C43 . 1.523(4) ?
C42 C51 . 1.535(4) ?
C42 H42 . 1.0000 ?
C43 C44 . 1.532(4) ?
C43 C47 . 1.541(4) ?
C43 H43 . 1.0000 ?
C44 C45 . 1.557(5) ?
C44 H44A . 0.9900 ?
C44 H44B . 0.9900 ?
C45 C46 . 1.543(5) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C46 C47 . 1.534(4) ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
C47 C49 . 1.523(5) ?
C47 C48 . 1.534(4) ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 C50 . 1.534(4) ?
C49 H49A . 0.9900 ?
C49 H49B . 0.9900 ?
C50 C51 . 1.538(4) ?
C50 H50A . 0.9900 ?
C50 H50B . 0.9900 ?
C51 C52 . 1.527(4) ?
C51 H51 . 1.0000 ?
C52 C53 . 1.400(4) ?
C53 C54 . 1.385(4) ?
C53 H53 . 0.9500 ?
C54 H54 . 0.9500 ?
C55 H55A . 0.9800 ?
C55 H55B . 0.9800 ?
C55 H55C . 0.9800 ?
C25' C29' . 1.521(7) ?
C25' C26' . 1.571(8) ?
C25' H25' . 1.0000 ?
C26' C27' . 1.540(8) ?
C26' H26C . 0.9900 ?
C26' H26D . 0.9900 ?
C27' C28' . 1.562(9) ?
C27' H27C . 0.9900 ?
C27' H27D . 0.9900 ?
C28' C29' . 1.503(9) ?
C28' H28C . 0.9900 ?
C28' H28D . 0.9900 ?
C29' C30' . 1.546(8) ?
C29' C31' . 1.586(14) ?
C30' H30D . 0.9800 ?
C30' H30E . 0.9800 ?
C30' H30F . 0.9800 ?
C31' C32' . 1.589(8) ?
C31' H31C . 0.9900 ?
C31' H31D . 0.9900 ?
C32' H32C . 0.9900 ?
C32' H32D . 0.9900 ?
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
O1 H1 O3 . 0.84 1.83 2.662(3) 170
O2 H2 O4 . 0.84 1.82 2.655(4) 170
O3 H3 O2 . 0.84 1.88 2.711(3) 173
O4 H4 O1 1_545 0.84 1.90 2.736(4) 178
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
C1' O1 C1 C2 . . . . 1E1(2) ?
C1' O1 C1 C18 . . . . -16E1(3) ?
C18 C1 C2 C3 . . . . -2(6) ?
O1 C1 C2 C3 . . . . -176(3) ?
C1 C2 C3 C16 . . . . 2(4) ?
C1 C2 C3 C4 . . . . -179(3) ?
C2 C3 C4 C5 . . . . 176.8(12) ?
C16 C3 C4 C5 . . . . -4.4(14) ?
C3 C4 C5 C6 . . . . 37.6(10) ?
C4 C5 C6 C7 . . . . 174.0(6) ?
C4 C5 C6 C15 . . . . -64.8(7) ?
C5 C6 C7 C8 . . . . -56.1(9) ?
C15 C6 C7 C8 . . . . -176.3(7) ?
C5 C6 C7 C11 . . . . 179.4(6) ?
C15 C6 C7 C11 . . . . 59.2(7) ?
C6 C7 C8 C9 . . . . -162.0(7) ?
C11 C7 C8 C9 . . . . -34.1(9) ?
C7 C8 C9 C10 . . . . 8.1(11) ?
C8 C9 C10 C11 . . . . 20.3(11) ?
C8 C7 C11 C12 . . . . -69.1(7) ?
C6 C7 C11 C12 . . . . 62.9(8) ?
C8 C7 C11 C10 . . . . 46.1(7) ?
C6 C7 C11 C10 . . . . 178.1(6) ?
C8 C7 C11 C13 . . . . 167.7(6) ?
C6 C7 C11 C13 . . . . -60.3(7) ?
C9 C10 C11 C12 . . . . 79.0(9) ?
C9 C10 C11 C7 . . . . -39.8(9) ?
C9 C10 C11 C13 . . . . -155.5(8) ?
C12 C11 C13 C14 . . . . -69.6(8) ?
C7 C11 C13 C14 . . . . 55.4(7) ?
C10 C11 C13 C14 . . . . 165.7(6) ?
C11 C13 C14 C15 . . . . -52.5(8) ?
C13 C14 C15 C6 . . . . 50.7(7) ?
C13 C14 C15 C16 . . . . 177.1(6) ?
C5 C6 C15 C14 . . . . -175.2(5) ?
C7 C6 C15 C14 . . . . -52.8(7) ?
C5 C6 C15 C16 . . . . 57.3(7) ?
C7 C6 C15 C16 . . . . 179.7(6) ?
C2 C3 C16 C17 . . . . -2.6(16) ?
C4 C3 C16 C17 . . . . 178.6(9) ?
C2 C3 C16 C15 . . . . 177.3(12) ?
C4 C3 C16 C15 . . . . -1.5(14) ?
C14 C15 C16 C17 . . . . 27.7(10) ?
C6 C15 C16 C17 . . . . 154.5(7) ?
C14 C15 C16 C3 . . . . -152.2(8) ?
C6 C15 C16 C3 . . . . -25.4(10) ?
C3 C16 C17 C18 . . . . 3.3(15) ?
C15 C16 C17 C18 . . . . -176.6(10) ?
C2 C1 C18 C17 . . . . 3(5) ?
O1 C1 C18 C17 . . . . 175(3) ?
C16 C17 C18 C1 . . . . -3(3) ?
C1 O1 C1' C18' . . . . 0E1(2) ?
C1 O1 C1' C2' . . . . -17E1(3) ?
O1 C1' C2' C3' . . . . 179(3) ?
C18' C1' C2' C3' . . . . 6(6) ?
C1' C2' C3' C16' . . . . -1(4) ?
C1' C2' C3' C4' . . . . 178(3) ?
C2' C3' C4' C5' . . . . 174.3(12) ?
C16' C3' C4' C5' . . . . -6.3(13) ?
C3' C4' C5' C6' . . . . 38.3(9) ?
C4' C5' C6' C15' . . . . -65.4(7) ?
C4' C5' C6' C7' . . . . 173.2(6) ?
C5' C6' C7' C8' . . . . -56.8(9) ?
C15' C6' C7' C8' . . . . -178.5(6) ?
C5' C6' C7' C11' . . . . -179.5(6) ?
C15' C6' C7' C11' . . . . 58.8(7) ?
C11' C7' C8' C9' . . . . -36.5(8) ?
C6' C7' C8' C9' . . . . -163.6(7) ?
C7' C8' C9' C10' . . . . 11.3(10) ?
C8' C9' C10' C11' . . . . 17.7(11) ?
C8' C7' C11' C13' . . . . 169.2(6) ?
C6' C7' C11' C13' . . . . -60.2(7) ?
C8' C7' C11' C12' . . . . -69.3(8) ?
C6' C7' C11' C12' . . . . 61.4(8) ?
C8' C7' C11' C10' . . . . 46.8(7) ?
C6' C7' C11' C10' . . . . 177.5(6) ?
C9' C10' C11' C13' . . . . -154.4(8) ?
C9' C10' C11' C7' . . . . -39.0(9) ?
C9' C10' C11' C12' . . . . 79.7(9) ?
C7' C11' C13' C14' . . . . 56.3(7) ?
C12' C11' C13' C14' . . . . -67.3(8) ?
C10' C11' C13' C14' . . . . 166.9(7) ?
C11' C13' C14' C15' . . . . -53.6(8) ?
C5' C6' C15' C14' . . . . -176.1(5) ?
C7' C6' C15' C14' . . . . -53.0(7) ?
C5' C6' C15' C16' . . . . 57.3(7) ?
C7' C6' C15' C16' . . . . -179.5(6) ?
C13' C14' C15' C6' . . . . 51.4(7) ?
C13' C14' C15' C16' . . . . 176.2(6) ?
C2' C3' C16' C17' . . . . -3.2(18) ?
C4' C3' C16' C17' . . . . 177.4(8) ?
C2' C3' C16' C15' . . . . 179.0(12) ?
C4' C3' C16' C15' . . . . -0.4(15) ?
C6' C15' C16' C17' . . . . 157.2(7) ?
C14' C15' C16' C17' . . . . 30.9(10) ?
C6' C15' C16' C3' . . . . -25.0(11) ?
C14' C15' C16' C3' . . . . -151.3(8) ?
C3' C16' C17' C18' . . . . 2.7(15) ?
C15' C16' C17' C18' . . . . -179.5(9) ?
O1 C1' C18' C17' . . . . -179(3) ?
C2' C1' C18' C17' . . . . -6(6) ?
C16' C17' C18' C1' . . . . 2(3) ?
O2 C19 C20 C21 . . . . 176.8(3) ?
C36 C19 C20 C21 . . . . -2.0(5) ?
C19 C20 C21 C34 . . . . -1.2(5) ?
C19 C20 C21 C22 . . . . 176.3(3) ?
C20 C21 C22 C23 . . . . 175.0(3) ?
C34 C21 C22 C23 . . . . -7.5(5) ?
C21 C22 C23 C24 . . . . 34.8(4) ?
C22 C23 C24 C33 . . . . -61.7(4) ?
C22 C23 C24 C25' . . . . 174.4(6) ?
C22 C23 C24 C25 . . . . 179.2(5) ?
C33 C24 C25 C26 . . . . 161.7(5) ?
C25' C24 C25 C26 . . . . 35(6) ?
C23 C24 C25 C26 . . . . -79.7(7) ?
C33 C24 C25 C29 . . . . 57.8(7) ?
C25' C24 C25 C29 . . . . -69(6) ?
C23 C24 C25 C29 . . . . 176.5(6) ?
C24 C25 C26 C27 . . . . -152.2(6) ?
C29 C25 C26 C27 . . . . -40.4(8) ?
C25 C26 C27 C28 . . . . 7.4(11) ?
C26 C27 C28 C29 . . . . 28.7(12) ?
C24 C25 C29 C31 . . . . -64.6(10) ?
C26 C25 C29 C31 . . . . 178.8(7) ?
C24 C25 C29 C28 . . . . 175.0(8) ?
C26 C25 C29 C28 . . . . 58.4(8) ?
C24 C25 C29 C30 . . . . 72.1(7) ?
C26 C25 C29 C30 . . . . -44.5(7) ?
C27 C28 C29 C31 . . . . -173.7(9) ?
C27 C28 C29 C25 . . . . -54.9(11) ?
C27 C28 C29 C30 . . . . 49.4(11) ?
C25 C29 C31 C32 . . . . 46.5(12) ?
C28 C29 C31 C32 . . . . 157.5(11) ?
C30 C29 C31 C32 . . . . -78.1(11) ?
C29 C31 C32 C33 . . . . -23.7(13) ?
C31 C32 C33 C24 . . . . 19.7(9) ?
C31 C32 C33 C34 . . . . 158.3(7) ?
C31 C32 C33 C32' . . . . 73.4(12) ?
C25' C24 C33 C32 . . . . -35.2(7) ?
C25 C24 C33 C32 . . . . -39.4(7) ?
C23 C24 C33 C32 . . . . -160.0(5) ?
C25' C24 C33 C34 . . . . -175.9(5) ?
C25 C24 C33 C34 . . . . 179.9(4) ?
C23 C24 C33 C34 . . . . 59.3(4) ?
C25' C24 C33 C32' . . . . -56.4(6) ?
C25 C24 C33 C32' . . . . -60.6(5) ?
C23 C24 C33 C32' . . . . 178.8(4) ?
C20 C21 C34 C35 . . . . 3.8(5) ?
C22 C21 C34 C35 . . . . -173.6(4) ?
C20 C21 C34 C33 . . . . -175.1(3) ?
C22 C21 C34 C33 . . . . 7.4(5) ?
C32 C33 C34 C35 . . . . 4.0(7) ?
C24 C33 C34 C35 . . . . 147.0(4) ?
C32' C33 C34 C35 . . . . 31.6(7) ?
C32 C33 C34 C21 . . . . -177.1(5) ?
C24 C33 C34 C21 . . . . -34.1(5) ?
C32' C33 C34 C21 . . . . -149.5(5) ?
C21 C34 C35 C36 . . . . -3.6(7) ?
C33 C34 C35 C36 . . . . 175.4(4) ?
C34 C35 C36 C19 . . . . 0.5(7) ?
O2 C19 C36 C35 . . . . -176.5(4) ?
C20 C19 C36 C35 . . . . 2.3(6) ?
O3 C37 C38 C39 . . . . 178.9(3) ?
C54 C37 C38 C39 . . . . 0.2(5) ?
C37 C38 C39 C52 . . . . 2.0(5) ?
C37 C38 C39 C40 . . . . -176.5(3) ?
C38 C39 C40 C41 . . . . 163.0(3) ?
C52 C39 C40 C41 . . . . -15.5(4) ?
C39 C40 C41 C42 . . . . 50.1(3) ?
C40 C41 C42 C43 . . . . 170.2(3) ?
C40 C41 C42 C51 . . . . -68.7(3) ?
C41 C42 C43 C44 . . . . -54.2(4) ?
C51 C42 C43 C44 . . . . -176.0(3) ?
C41 C42 C43 C47 . . . . -176.4(3) ?
C51 C42 C43 C47 . . . . 61.8(3) ?
C42 C43 C44 C45 . . . . -161.9(3) ?
C47 C43 C44 C45 . . . . -35.5(3) ?
C43 C44 C45 C46 . . . . 10.9(4) ?
C44 C45 C46 C47 . . . . 17.7(4) ?
C45 C46 C47 C49 . . . . -155.7(3) ?
C45 C46 C47 C48 . . . . 78.5(3) ?
C45 C46 C47 C43 . . . . -38.9(3) ?
C42 C43 C47 C49 . . . . -60.2(3) ?
C44 C43 C47 C49 . . . . 169.1(3) ?
C42 C43 C47 C48 . . . . 62.3(3) ?
C44 C43 C47 C48 . . . . -68.3(3) ?
C42 C43 C47 C46 . . . . 177.0(3) ?
C44 C43 C47 C46 . . . . 46.4(3) ?
C48 C47 C49 C50 . . . . -69.8(3) ?
C46 C47 C49 C50 . . . . 165.7(3) ?
C43 C47 C49 C50 . . . . 53.4(3) ?
C47 C49 C50 C51 . . . . -51.7(4) ?
C41 C42 C51 C52 . . . . 50.2(3) ?
C43 C42 C51 C52 . . . . 175.6(2) ?
C41 C42 C51 C50 . . . . 177.9(2) ?
C43 C42 C51 C50 . . . . -56.7(3) ?
C49 C50 C51 C52 . . . . -180.0(3) ?
C49 C50 C51 C42 . . . . 53.1(3) ?
C38 C39 C52 C53 . . . . -2.9(4) ?
C40 C39 C52 C53 . . . . 175.6(3) ?
C38 C39 C52 C51 . . . . 179.3(3) ?
C40 C39 C52 C51 . . . . -2.2(4) ?
C42 C51 C52 C53 . . . . 167.0(2) ?
C50 C51 C52 C53 . . . . 40.2(4) ?
C42 C51 C52 C39 . . . . -15.3(4) ?
C50 C51 C52 C39 . . . . -142.0(3) ?
C39 C52 C53 C54 . . . . 1.7(4) ?
C51 C52 C53 C54 . . . . 179.5(3) ?
C52 C53 C54 C37 . . . . 0.5(5) ?
O3 C37 C54 C53 . . . . 179.8(3) ?
C38 C37 C54 C53 . . . . -1.5(5) ?
C33 C24 C25' C29' . . . . 52.5(11) ?
C25 C24 C25' C29' . . . . 107(6) ?
C23 C24 C25' C29' . . . . 174.4(8) ?
C33 C24 C25' C26' . . . . -164.2(8) ?
C25 C24 C25' C26' . . . . -109(6) ?
C23 C24 C25' C26' . . . . -42.3(11) ?
C24 C25' C26' C27' . . . . -167.7(9) ?
C29' C25' C26' C27' . . . . -23.1(11) ?
C25' C26' C27' C28' . . . . 6.6(11) ?
C26' C27' C28' C29' . . . . 11.4(16) ?
C27' C28' C29' C25' . . . . -24.2(15) ?
C27' C28' C29' C30' . . . . 108.4(13) ?
C27' C28' C29' C31' . . . . -142.3(9) ?
C24 C25' C29' C28' . . . . 176.4(10) ?
C26' C25' C29' C28' . . . . 29.6(13) ?
C24 C25' C29' C30' . . . . 45.9(13) ?
C26' C25' C29' C30' . . . . -100.9(10) ?
C24 C25' C29' C31' . . . . -55.4(11) ?
C26' C25' C29' C31' . . . . 157.8(8) ?
C28' C29' C31' C32' . . . . 177.9(10) ?
C25' C29' C31' C32' . . . . 63.3(7) ?
C30' C29' C31' C32' . . . . -59.2(6) ?
C32 C33 C32' C31' . . . . -63.4(10) ?
C24 C33 C32' C31' . . . . 71.2(6) ?
C34 C33 C32' C31' . . . . -169.8(5) ?
C29' C31' C32' C33 . . . . -74.4(6) ?
