#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/17/2221766.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_2221766
loop_
_publ_author_name
'Awang, Khalijah'
'Yusoff, Mahfizah'
'Mohamad, Khalit'
'Chong, Soo Lim'
'Ng, Seik Weng'
_publ_section_title
;
 3-Oxoolean-1-en-28-oic acid--n-hexane--water (4/1/1) from the
 bark of Walsura pinnata Hassk
;
_journal_coeditor_code           LH2809
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1166
_journal_paper_doi               10.1107/S1600536809015086
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H46 O3, 0.25C6 H14, 0.25H2 O'
_chemical_formula_moiety         'C30 H46 O3, 0.25(C6 H14), 0.25(H2 O)'
_chemical_formula_sum            'C31.5 H50 O3.25'
_chemical_formula_weight         480.71
_chemical_name_systematic
;
3-Oxoolean-1-en-28-oic acid--n-hexane--water (4/1/1)
;
_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                 120.5520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.5864(7)
_cell_length_b                   12.2408(3)
_cell_length_c                   19.3545(4)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.4
_cell_volume                     5832.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker,2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_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'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20554
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Prism
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Colorless
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0677
_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)+(0.1276P)²+2.2067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                5441
_reflns_number_total             6997
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2809.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C31.50 H50 O3.25'
_cod_database_code               2221766
_cod_database_fobs_code          2221766
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 0.64169(14) 0.4999(3) 0.06365(17) 0.0372(7) Uani d . 1 . .
H H1 0.6626 0.5079 0.1133 0.056 Uiso calc R 1 . .
O O2 0.64271(12) 0.6807(3) 0.06809(17) 0.0338(7) Uani d . 1 . .
O O3 0.9328(2) 0.6613(5) -0.1228(4) 0.0706(16) Uani d PDU 0.75 A 1
O O3' 0.8798(6) 0.6340(10) -0.2241(7) 0.0706(16) Uani d PD 0.25 B 2
O O4 0.71245(16) 0.5134(3) 0.21228(19) 0.0543(10) Uani d . 1 . .
O O5 0.70076(14) 0.6881(3) 0.22605(19) 0.0427(8) Uani d . 1 . .
H H5 0.6763 0.6814 0.1777 0.064 Uiso calc R 1 . .
O O6 1.12997(15) 0.6700(4) 0.3873(3) 0.0672(12) Uani d . 1 . .
O O1W 1.0000 0.834(2) 0.0000 0.248(9) Uani d SU 1 . .
H H1W 0.9789 0.7934 -0.0385 0.371 Uiso d R 1 . .
C C1 0.62647(15) 0.5947(4) 0.0301(2) 0.0268(8) Uani d . 1 . .
C C2 0.58412(15) 0.5936(4) -0.0588(2) 0.0258(8) Uani d . 1 . .
C C3 0.52936(16) 0.5977(4) -0.0593(3) 0.0338(9) Uani d . 1 . .
H H3A 0.5240 0.5273 -0.0391 0.041 Uiso calc R 1 . .
H H3B 0.5314 0.6560 -0.0224 0.041 Uiso calc R 1 . .
C C4 0.48058(17) 0.6192(4) -0.1430(3) 0.0399(11) Uani d . 1 . .
H H4A 0.4758 0.5562 -0.1781 0.048 Uiso calc R 1 . .
H H4B 0.4474 0.6253 -0.1392 0.048 Uiso calc R 1 . .
C C5 0.48699(17) 0.7227(4) -0.1809(3) 0.0371(10) Uani d . 1 . .
C C6 0.4882(2) 0.8240(5) -0.1331(3) 0.0462(12) Uani d . 1 . .
H H6A 0.4548 0.8267 -0.1305 0.069 Uiso calc R 1 . .
H H6B 0.4908 0.8899 -0.1596 0.069 Uiso calc R 1 . .
H H6C 0.5197 0.8198 -0.0786 0.069 Uiso calc R 1 . .
C C7 0.43893(19) 0.7325(5) -0.2667(3) 0.0505(13) Uani d . 1 . .
H H7A 0.4051 0.7373 -0.2657 0.076 Uiso calc R 1 . .
H H7B 0.4377 0.6681 -0.2977 0.076 Uiso calc R 1 . .
H H7C 0.4432 0.7984 -0.2918 0.076 Uiso calc R 1 . .
C C8 0.54003(16) 0.7146(4) -0.1828(2) 0.0308(9) Uani d . 1 . .
H H8A 0.5450 0.7833 -0.2054 0.037 Uiso calc R 1 . .
H H8B 0.5364 0.6544 -0.2193 0.037 Uiso calc R 1 . .
C C9 0.59140(15) 0.6944(3) -0.1001(2) 0.0252(8) Uani d . 1 . .
H H9 0.5960 0.7592 -0.0657 0.030 Uiso calc R 1 . .
C C10 0.64277(14) 0.6855(3) -0.1054(2) 0.0213(7) Uani d . 1 . .
C C11 0.67132(16) 0.7747(3) -0.0975(2) 0.0247(8) Uani d . 1 . .
H H11 0.6585 0.8412 -0.0878 0.030 Uiso calc R 1 . .
C C12 0.72209(16) 0.7808(3) -0.1023(2) 0.0265(8) Uani d . 1 . .
H H12A 0.7522 0.8074 -0.0503 0.032 Uiso calc R 1 . .
H H12B 0.7165 0.8349 -0.1439 0.032 Uiso calc R 1 . .
C C13 0.73895(15) 0.6714(3) -0.1223(2) 0.0215(7) Uani d . 1 . .
H H13 0.7143 0.6629 -0.1815 0.026 Uiso calc R 1 . .
C C14 0.79755(15) 0.6718(3) -0.1098(2) 0.0248(8) Uani d . 1 . .
C C15 0.84201(17) 0.7066(4) -0.0258(3) 0.0335(9) Uani d . 1 . .
H H15A 0.8762 0.7167 -0.0252 0.050 Uiso calc R 1 . .
H H15B 0.8467 0.6500 0.0130 0.050 Uiso calc R 1 . .
H H15C 0.8316 0.7755 -0.0115 0.050 Uiso calc R 1 . .
C C16 0.79644(18) 0.7532(4) -0.1717(3) 0.0363(10) Uani d . 1 . .
H H16A 0.7663 0.7334 -0.2258 0.044 Uiso calc R 1 . .
H H16B 0.7892 0.8274 -0.1591 0.044 Uiso calc R 1 . .
C C17 0.8498(2) 0.7548(4) -0.1727(3) 0.0431(12) Uani d D 1 . .
H H17A 0.8412 0.7684 -0.2284 0.052 Uiso calc R 1 C 1
H H17B 0.8722 0.8166 -0.1394 0.052 Uiso calc R 1 C 1
C C18 0.8821(3) 0.6541(6) -0.1435(3) 0.0526(19) Uani d PDU 0.75 A 1
C C18' 0.8654(3) 0.6426(8) -0.1818(6) 0.0526(19) Uani d PD 0.25 B 2
C C19 0.86193(19) 0.5453(4) -0.1348(3) 0.0376(10) Uani d D 1 . .
C C20 0.8513(2) 0.4719(6) -0.2056(3) 0.0541(15) Uani d . 1 A .
H H20A 0.8854 0.4606 -0.2053 0.081 Uiso calc R 1 . .
H H20B 0.8247 0.5070 -0.2560 0.081 Uiso calc R 1 . .
H H20C 0.8371 0.4013 -0.2007 0.081 Uiso calc R 1 . .
C C21 0.9086(2) 0.4917(8) -0.0581(3) 0.070(2) Uani d . 1 A .
H H21A 0.9407 0.4844 -0.0636 0.104 Uiso calc R 1 . .
H H21B 0.8972 0.4193 -0.0507 0.104 Uiso calc R 1 . .
H H21C 0.9175 0.5376 -0.0115 0.104 Uiso calc R 1 . .
C C22 0.80785(16) 0.5581(3) -0.1335(2) 0.0257(8) Uani d . 1 A .
H H22 0.7780 0.5468 -0.1902 0.031 Uiso calc R 1 . .
C C23 0.80078(17) 0.4670(3) -0.0851(2) 0.0291(8) Uani d . 1 . .
H H23A 0.8098 0.3956 -0.0993 0.035 Uiso calc R 1 A .
H H23B 0.8258 0.4795 -0.0270 0.035 Uiso calc R 1 . .
C C24 0.74204(17) 0.4658(3) -0.1034(2) 0.0273(8) Uani d . 1 A .
H H24A 0.7381 0.4075 -0.0712 0.033 Uiso calc R 1 . .
H H24B 0.7177 0.4476 -0.1607 0.033 Uiso calc R 1 . .
C C25 0.72373(15) 0.5751(3) -0.0854(2) 0.0225(7) Uani d . 1 . .
C C26 0.75144(15) 0.5890(4) 0.0067(2) 0.0259(8) Uani d . 1 A .
H H26A 0.7907 0.5791 0.0312 0.039 Uiso calc R 1 . .
H H26B 0.7371 0.5343 0.0281 0.039 Uiso calc R 1 . .
H H26C 0.7440 0.6623 0.0190 0.039 Uiso calc R 1 . .
C C27 0.65940(15) 0.5761(3) -0.1251(2) 0.0225(7) Uani d . 1 A .
C C28 0.62911(16) 0.5670(3) -0.2184(2) 0.0275(8) Uani d . 1 . .
H H28A 0.5908 0.5494 -0.2389 0.041 Uiso calc R 1 A .
H H28B 0.6458 0.5091 -0.2338 0.041 Uiso calc R 1 . .
H H28C 0.6317 0.6366 -0.2412 0.041 Uiso calc R 1 . .
C C29 0.64230(16) 0.4771(3) -0.0940(2) 0.0251(8) Uani d . 1 . .
H H29A 0.6412 0.4117 -0.1248 0.030 Uiso calc R 1 A .
H H29B 0.6704 0.4643 -0.0372 0.030 Uiso calc R 1 . .
C C30 0.58735(16) 0.4889(3) -0.0997(2) 0.0259(8) Uani d . 1 A .
H H30A 0.5811 0.4250 -0.0741 0.031 Uiso calc R 1 . .
H H30B 0.5583 0.4900 -0.1569 0.031 Uiso calc R 1 . .
C C31 0.72161(17) 0.5932(4) 0.2551(2) 0.0339(9) Uani d . 1 . .
C C32 0.75531(17) 0.5834(4) 0.3459(2) 0.0339(9) Uani d . 1 . .
C C33 0.7125(2) 0.5534(5) 0.3692(3) 0.0433(11) Uani d . 1 . .
H H33A 0.6899 0.6185 0.3623 0.052 Uiso calc R 1 . .
H H33B 0.6883 0.4959 0.3324 0.052 Uiso calc R 1 . .
C C34 0.7382(2) 0.5129(6) 0.4555(3) 0.0551(15) Uani d . 1 . .
H H34A 0.7090 0.4893 0.4655 0.066 Uiso calc R 1 . .
H H34B 0.7578 0.5741 0.4924 0.066 Uiso calc R 1 . .
C C35 0.7776(2) 0.4181(6) 0.4742(3) 0.0597(17) Uani d . 1 . .
C C36 0.7479(3) 0.3152(6) 0.4269(4) 0.071(2) Uani d . 1 . .
H H36A 0.7736 0.2542 0.4438 0.106 Uiso calc R 1 . .
H H36B 0.7326 0.3285 0.3694 0.106 Uiso calc R 1 . .
H H36C 0.7186 0.2972 0.4372 0.106 Uiso calc R 1 . .
C C37 0.8052(3) 0.3955(8) 0.5653(4) 0.084(3) Uani d . 1 . .
H H37A 0.8302 0.3336 0.5795 0.126 Uiso calc R 1 . .
H H37B 0.7775 0.3782 0.5791 0.126 Uiso calc R 1 . .
H H37C 0.8255 0.4604 0.5952 0.126 Uiso calc R 1 . .
C C38 0.8213(2) 0.4554(5) 0.4546(3) 0.0468(13) Uani d . 1 . .
H H38A 0.8422 0.5163 0.4907 0.056 Uiso calc R 1 . .
H H38B 0.8468 0.3942 0.4654 0.056 Uiso calc R 1 . .
C C39 0.79764(18) 0.4926(4) 0.3673(2) 0.0359(10) Uani d . 1 . .
H H39 0.7778 0.4285 0.3327 0.043 Uiso calc R 1 . .
C C40 0.84081(17) 0.5249(4) 0.3471(2) 0.0314(9) Uani d . 1 . .
C C41 0.85843(19) 0.4506(4) 0.3156(3) 0.0413(11) Uani d . 1 . .
H H41 0.8428 0.3798 0.3068 0.050 Uiso calc R 1 . .
C C42 0.9010(2) 0.4683(5) 0.2927(3) 0.0489(13) Uani d . 1 . .
H H42A 0.8839 0.4606 0.2338 0.059 Uiso calc R 1 . .
H H42B 0.9290 0.4105 0.3179 0.059 Uiso calc R 1 . .
C C43 0.92871(16) 0.5796(4) 0.3176(2) 0.0305(9) Uani d . 1 . .
H H43 0.9536 0.5741 0.3770 0.037 Uiso calc R 1 . .
C C44 0.96696(16) 0.6060(4) 0.2835(2) 0.0329(10) Uani d . 1 . .
C C45 0.9375(2) 0.6018(6) 0.1903(3) 0.0561(16) Uani d . 1 . .
H H45A 0.9182 0.6707 0.1680 0.084 Uiso calc R 1 . .
H H45B 0.9114 0.5413 0.1706 0.084 Uiso calc R 1 . .
H H45C 0.9643 0.5906 0.1736 0.084 Uiso calc R 1 . .
C C46 1.01230(18) 0.5192(4) 0.3172(3) 0.0396(11) Uani d . 1 . .
H H46A 1.0265 0.5103 0.3754 0.048 Uiso calc R 1 . .
H H46B 0.9969 0.4483 0.2908 0.048 Uiso calc R 1 . .
C C47 1.0592(2) 0.5498(5) 0.3042(3) 0.0451(12) Uani d . 1 . .
H H47A 1.0879 0.4935 0.3293 0.054 Uiso calc R 1 . .
H H47B 1.0459 0.5506 0.2460 0.054 Uiso calc R 1 . .
C C48 1.08275(19) 0.6585(5) 0.3391(3) 0.0419(11) Uani d . 1 . .
C C49 1.0432(2) 0.7552(4) 0.3119(3) 0.0423(11) Uani d . 1 . .
C C50 1.0716(3) 0.8501(5) 0.3670(5) 0.0698(19) Uani d . 1 . .
H H50A 1.0748 0.8366 0.4191 0.105 Uiso calc R 1 . .
H H50B 1.0505 0.9170 0.3435 0.105 Uiso calc R 1 . .
H H50C 1.1079 0.8586 0.3742 0.105 Uiso calc R 1 . .
C C51 1.0297(3) 0.7881(7) 0.2266(4) 0.073(2) Uani d . 1 . .
H H51A 1.0634 0.8057 0.2273 0.109 Uiso calc R 1 . .
H H51B 1.0059 0.8522 0.2089 0.109 Uiso calc R 1 . .
H H51C 1.0114 0.7273 0.1896 0.109 Uiso calc R 1 . .
C C52 0.99266(18) 0.7183(4) 0.3177(2) 0.0339(10) Uani d . 1 . .
H H52 1.0073 0.7109 0.3766 0.041 Uiso calc R 1 . .
C C53 0.9495(2) 0.8059(4) 0.2916(3) 0.0425(12) Uani d . 1 . .
H H53A 0.9273 0.8078 0.2323 0.051 Uiso calc R 1 . .
H H53B 0.9670 0.8782 0.3104 0.051 Uiso calc R 1 . .
C C54 0.9129(2) 0.7824(4) 0.3265(3) 0.0370(10) Uani d . 1 . .
H H54A 0.8839 0.8383 0.3062 0.044 Uiso calc R 1 . .
H H54B 0.9348 0.7901 0.3855 0.044 Uiso calc R 1 . .
C C55 0.88640(17) 0.6687(4) 0.3064(2) 0.0302(9) Uani d . 1 . .
C C56 0.83882(18) 0.6701(5) 0.2192(2) 0.0452(13) Uani d . 1 . .
H H56A 0.8526 0.6849 0.1830 0.068 Uiso calc R 1 . .
H H56B 0.8130 0.7274 0.2130 0.068 Uiso calc R 1 . .
H H56C 0.8205 0.5991 0.2060 0.068 Uiso calc R 1 . .
C C57 0.86480(17) 0.6396(4) 0.3657(2) 0.0298(9) Uani d . 1 . .
C C58 0.91077(17) 0.6397(4) 0.4546(2) 0.0330(9) Uani d . 1 . .
H H58A 0.8949 0.6390 0.4891 0.050 Uiso calc R 1 . .
H H58B 0.9331 0.7054 0.4656 0.050 Uiso calc R 1 . .
H H58C 0.9335 0.5747 0.4654 0.050 Uiso calc R 1 . .
C C59 0.82326(18) 0.7272(4) 0.3573(3) 0.0332(9) Uani d . 1 . .
H H59A 0.8433 0.7924 0.3887 0.040 Uiso calc R 1 . .
H H59B 0.8016 0.7494 0.3003 0.040 Uiso calc R 1 . .
C C60 0.78427(18) 0.6904(4) 0.3852(3) 0.0359(10) Uani d . 1 . .
H H60A 0.8049 0.6809 0.4442 0.043 Uiso calc R 1 . .
H H60B 0.7568 0.7482 0.3724 0.043 Uiso calc R 1 . .
C C61 0.8146(6) 1.0554(15) 0.3756(8) 0.092(5) Uani d PDU 0.50 D -1
H H61A 0.7983 0.9941 0.3382 0.138 Uiso calc PR 0.50 D -1
H H61B 0.8207 1.1164 0.3483 0.138 Uiso calc PR 0.50 D -1
H H61C 0.7900 1.0786 0.3941 0.138 Uiso calc PR 0.50 D -1
C C63 0.8949(7) 1.1153(17) 0.5058(10) 0.139(8) Uani d PDU 0.50 D -1
H H63A 0.9253 1.0880 0.5573 0.167 Uiso calc PR 0.50 D -1
H H63B 0.8683 1.1517 0.5163 0.167 Uiso calc PR 0.50 D -1
C C64 0.9164(11) 1.197(2) 0.4664(11) 0.179(12) Uani d PDU 0.50 D -1
H H64A 0.9315 1.1571 0.4376 0.215 Uiso calc PR 0.50 D -1
H H64B 0.8866 1.2449 0.4277 0.215 Uiso calc PR 0.50 D -1
C C62 0.8679(7) 1.0202(13) 0.4464(10) 0.128(7) Uani d PDU 0.50 D -1
H H62A 0.8924 0.9947 0.4275 0.153 Uiso calc PR 0.50 D -1
H H62B 0.8618 0.9585 0.4739 0.153 Uiso calc PR 0.50 D -1
C C65 0.9612(9) 1.2658(19) 0.5355(12) 0.142(9) Uani d PDU 0.50 D -1
H H65A 0.9458 1.3053 0.5640 0.170 Uiso calc PR 0.50 D -1
H H65B 0.9905 1.2172 0.5743 0.170 Uiso calc PR 0.50 D -1
C C66 0.9844(11) 1.347(2) 0.5009(18) 0.160(12) Uani d PDU 0.50 D -1
H H66A 1.0132 1.3901 0.5446 0.240 Uiso calc PR 0.50 D -1
H H66B 0.9554 1.3966 0.4636 0.240 Uiso calc PR 0.50 D -1
H H66C 0.9992 1.3079 0.4723 0.240 Uiso calc PR 0.50 D -1
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 . . 109.5 ?
C31 O5 H5 . . 109.5 ?
O2 C1 O1 . . 122.6(3) ?
O2 C1 C2 . . 121.6(4) ?
O1 C1 C2 . . 115.7(4) ?
C1 C2 C30 . . 111.6(3) ?
C1 C2 C9 . . 109.9(3) ?
C30 C2 C9 . . 110.1(3) ?
C1 C2 C3 . . 103.1(3) ?
C30 C2 C3 . . 110.3(3) ?
C9 C2 C3 . . 111.8(3) ?
C4 C3 C2 . . 112.5(3) ?
C4 C3 H3A . . 109.1 ?
C2 C3 H3A . . 109.1 ?
C4 C3 H3B . . 109.1 ?
C2 C3 H3B . . 109.1 ?
H3A C3 H3B . . 107.8 ?
C5 C4 C3 . . 112.7(4) ?
C5 C4 H4A . . 109.1 ?
C3 C4 H4A . . 109.1 ?
C5 C4 H4B . . 109.1 ?
C3 C4 H4B . . 109.1 ?
H4A C4 H4B . . 107.8 ?
C4 C5 C7 . . 109.1(4) ?
C4 C5 C6 . . 110.7(4) ?
C7 C5 C6 . . 108.8(4) ?
C4 C5 C8 . . 108.7(4) ?
C7 C5 C8 . . 109.3(4) ?
C6 C5 C8 . . 110.2(4) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 C9 . . 114.5(3) ?
C5 C8 H8A . . 108.6 ?
C9 C8 H8A . . 108.6 ?
C5 C8 H8B . . 108.6 ?
C9 C8 H8B . . 108.6 ?
H8A C8 H8B . . 107.6 ?
C10 C9 C2 . . 111.4(3) ?
C10 C9 C8 . . 112.4(3) ?
C2 C9 C8 . . 110.9(3) ?
C10 C9 H9 . . 107.3 ?
C2 C9 H9 . . 107.3 ?
C8 C9 H9 . . 107.3 ?
C11 C10 C9 . . 119.3(3) ?
C11 C10 C27 . . 119.9(3) ?
C9 C10 C27 . . 120.7(3) ?
C10 C11 C12 . . 126.2(3) ?
C10 C11 H11 . . 116.9 ?
C12 C11 H11 . . 116.9 ?
C11 C12 C13 . . 114.1(3) ?
C11 C12 H12A . . 108.7 ?
C13 C12 H12A . . 108.7 ?
C11 C12 H12B . . 108.7 ?
C13 C12 H12B . . 108.7 ?
H12A C12 H12B . . 107.6 ?
C12 C13 C25 . . 110.4(3) ?
C12 C13 C14 . . 113.9(3) ?
C25 C13 C14 . . 117.4(3) ?
C12 C13 H13 . . 104.5 ?
C25 C13 H13 . . 104.5 ?
C14 C13 H13 . . 104.5 ?
C15 C14 C22 . . 112.8(3) ?
C15 C14 C16 . . 108.8(4) ?
C22 C14 C16 . . 106.5(3) ?
C15 C14 C13 . . 114.2(3) ?
C22 C14 C13 . . 107.6(3) ?
C16 C14 C13 . . 106.5(3) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C14 . . 112.9(3) ?
C17 C16 H16A . . 109.0 ?
C14 C16 H16A . . 109.0 ?
C17 C16 H16B . . 109.0 ?
C14 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
C18 C17 C18' . . 25.9(4) ?
C18 C17 C16 . . 114.8(4) ?
C18' C17 C16 . . 110.6(5) ?
C18 C17 H17A . . 108.6 ?
C18' C17 H17A . . 87.1 ?
C16 C17 H17A . . 108.6 ?
C18 C17 H17B . . 108.6 ?
C18' C17 H17B . . 130.7 ?
C16 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.5 ?
O3 C18 C17 . . 116.7(6) ?
O3 C18 C19 . . 117.5(6) ?
C17 C18 C19 . . 125.9(5) ?
O3' C18' C17 . . 115.5(10) ?
O3' C18' C19 . . 122.2(11) ?
C17 C18' C19 . . 122.3(9) ?
C18 C19 C18' . . 25.2(3) ?
C18 C19 C20 . . 109.4(4) ?
C18' C19 C20 . . 88.1(5) ?
C18 C19 C21 . . 106.9(5) ?
C18' C19 C21 . . 127.8(5) ?
C20 C19 C21 . . 106.9(5) ?
C18 C19 C22 . . 110.8(4) ?
C18' C19 C22 . . 107.1(5) ?
C20 C19 C22 . . 108.9(4) ?
C21 C19 C22 . . 113.9(4) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C14 . . 111.7(3) ?
C23 C22 C19 . . 112.0(3) ?
C14 C22 C19 . . 115.8(3) ?
C23 C22 H22 . . 105.5 ?
C14 C22 H22 . . 105.5 ?
C19 C22 H22 . . 105.5 ?
C24 C23 C22 . . 109.6(3) ?
C24 C23 H23A . . 109.7 ?
C22 C23 H23A . . 109.7 ?
C24 C23 H23B . . 109.7 ?
C22 C23 H23B . . 109.7 ?
H23A C23 H23B . . 108.2 ?
C23 C24 C25 . . 113.5(3) ?
C23 C24 H24A . . 108.9 ?
C25 C24 H24A . . 108.9 ?
C23 C24 H24B . . 108.9 ?
C25 C24 H24B . . 108.9 ?
H24A C24 H24B . . 107.7 ?
C24 C25 C26 . . 108.8(3) ?
C24 C25 C13 . . 110.4(3) ?
C26 C25 C13 . . 110.4(3) ?
C24 C25 C27 . . 109.8(3) ?
C26 C25 C27 . . 110.2(3) ?
C13 C25 C27 . . 107.3(3) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C10 C27 C29 . . 113.0(3) ?
C10 C27 C28 . . 106.9(3) ?
C29 C27 C28 . . 107.3(3) ?
C10 C27 C25 . . 108.3(3) ?
C29 C27 C25 . . 108.9(3) ?
C28 C27 C25 . . 112.6(3) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C27 . . 114.6(3) ?
C30 C29 H29A . . 108.6 ?
C27 C29 H29A . . 108.6 ?
C30 C29 H29B . . 108.6 ?
C27 C29 H29B . . 108.6 ?
H29A C29 H29B . . 107.6 ?
C29 C30 C2 . . 111.9(3) ?
C29 C30 H30A . . 109.2 ?
C2 C30 H30A . . 109.2 ?
C29 C30 H30B . . 109.2 ?
C2 C30 H30B . . 109.2 ?
H30A C30 H30B . . 107.9 ?
O4 C31 O5 . . 122.0(4) ?
O4 C31 C32 . . 120.9(4) ?
O5 C31 C32 . . 117.0(4) ?
C31 C32 C60 . . 111.9(4) ?
C31 C32 C39 . . 108.6(3) ?
C60 C32 C39 . . 109.4(3) ?
C31 C32 C33 . . 103.0(3) ?
C60 C32 C33 . . 111.5(4) ?
C39 C32 C33 . . 112.4(4) ?
C34 C33 C32 . . 112.6(4) ?
C34 C33 H33A . . 109.1 ?
C32 C33 H33A . . 109.1 ?
C34 C33 H33B . . 109.1 ?
C32 C33 H33B . . 109.1 ?
H33A C33 H33B . . 107.8 ?
C33 C34 C35 . . 113.1(5) ?
C33 C34 H34A . . 109.0 ?
C35 C34 H34A . . 109.0 ?
C33 C34 H34B . . 109.0 ?
C35 C34 H34B . . 109.0 ?
H34A C34 H34B . . 107.8 ?
C34 C35 C36 . . 111.4(5) ?
C34 C35 C38 . . 108.0(5) ?
C36 C35 C38 . . 111.5(6) ?
C34 C35 C37 . . 107.0(6) ?
C36 C35 C37 . . 109.9(5) ?
C38 C35 C37 . . 108.9(4) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C39 C38 C35 . . 113.5(4) ?
C39 C38 H38A . . 108.9 ?
C35 C38 H38A . . 108.9 ?
C39 C38 H38B . . 108.9 ?
C35 C38 H38B . . 108.9 ?
H38A C38 H38B . . 107.7 ?
C40 C39 C38 . . 113.5(4) ?
C40 C39 C32 . . 111.9(4) ?
C38 C39 C32 . . 111.0(4) ?
C40 C39 H39 . . 106.7 ?
C38 C39 H39 . . 106.7 ?
C32 C39 H39 . . 106.7 ?
C41 C40 C57 . . 120.7(4) ?
C41 C40 C39 . . 119.1(4) ?
C57 C40 C39 . . 120.2(4) ?
C40 C41 C42 . . 126.0(4) ?
C40 C41 H41 . . 117.0 ?
C42 C41 H41 . . 117.0 ?
C41 C42 C43 . . 113.7(4) ?
C41 C42 H42A . . 108.8 ?
C43 C42 H42A . . 108.8 ?
C41 C42 H42B . . 108.8 ?
C43 C42 H42B . . 108.8 ?
H42A C42 H42B . . 107.7 ?
C42 C43 C55 . . 109.9(3) ?
C42 C43 C44 . . 114.2(4) ?
C55 C43 C44 . . 116.9(4) ?
C42 C43 H43 . . 104.8 ?
C55 C43 H43 . . 104.8 ?
C44 C43 H43 . . 104.8 ?
C46 C44 C52 . . 108.6(3) ?
C46 C44 C45 . . 108.1(4) ?
C52 C44 C45 . . 112.8(4) ?
C46 C44 C43 . . 107.2(4) ?
C52 C44 C43 . . 106.5(3) ?
C45 C44 C43 . . 113.5(4) ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C47 C46 C44 . . 112.4(4) ?
C47 C46 H46A . . 109.1 ?
C44 C46 H46A . . 109.1 ?
C47 C46 H46B . . 109.1 ?
C44 C46 H46B . . 109.1 ?
H46A C46 H46B . . 107.9 ?
C48 C47 C46 . . 112.2(4) ?
C48 C47 H47A . . 109.2 ?
C46 C47 H47A . . 109.2 ?
C48 C47 H47B . . 109.2 ?
C46 C47 H47B . . 109.2 ?
H47A C47 H47B . . 107.9 ?
O6 C48 C47 . . 122.0(5) ?
O6 C48 C49 . . 121.3(5) ?
C47 C48 C49 . . 116.7(4) ?
C50 C49 C48 . . 108.4(5) ?
C50 C49 C51 . . 107.9(5) ?
C48 C49 C51 . . 107.9(4) ?
C50 C49 C52 . . 110.8(4) ?
C48 C49 C52 . . 107.3(4) ?
C51 C49 C52 . . 114.3(4) ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C49 C51 H51A . . 109.5 ?
C49 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C49 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C53 C52 C44 . . 111.0(4) ?
C53 C52 C49 . . 113.3(4) ?
C44 C52 C49 . . 118.8(4) ?
C53 C52 H52 . . 104.0 ?
C44 C52 H52 . . 104.0 ?
C49 C52 H52 . . 104.0 ?
C52 C53 C54 . . 110.1(4) ?
C52 C53 H53A . . 109.6 ?
C54 C53 H53A . . 109.6 ?
C52 C53 H53B . . 109.6 ?
C54 C53 H53B . . 109.6 ?
H53A C53 H53B . . 108.2 ?
C53 C54 C55 . . 114.6(4) ?
C53 C54 H54A . . 108.6 ?
C55 C54 H54A . . 108.6 ?
C53 C54 H54B . . 108.6 ?
C55 C54 H54B . . 108.6 ?
H54A C54 H54B . . 107.6 ?
C56 C55 C54 . . 108.3(4) ?
C56 C55 C43 . . 110.6(3) ?
C54 C55 C43 . . 110.5(3) ?
C56 C55 C57 . . 110.0(3) ?
C54 C55 C57 . . 109.9(3) ?
C43 C55 C57 . . 107.5(3) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C40 C57 C59 . . 112.7(3) ?
C40 C57 C58 . . 106.8(3) ?
C59 C57 C58 . . 106.8(3) ?
C40 C57 C55 . . 109.1(3) ?
C59 C57 C55 . . 109.1(3) ?
C58 C57 C55 . . 112.3(3) ?
C57 C58 H58A . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C57 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C60 C59 C57 . . 114.6(4) ?
C60 C59 H59A . . 108.6 ?
C57 C59 H59A . . 108.6 ?
C60 C59 H59B . . 108.6 ?
C57 C59 H59B . . 108.6 ?
H59A C59 H59B . . 107.6 ?
C32 C60 C59 . . 112.5(3) ?
C32 C60 H60A . . 109.1 ?
C59 C60 H60A . . 109.1 ?
C32 C60 H60B . . 109.1 ?
C59 C60 H60B . . 109.1 ?
H60A C60 H60B . . 107.8 ?
C62 C61 H61A . . 109.5 ?
C62 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C62 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C62 C63 C64 . . 107.0(9) ?
C62 C63 H63A . . 110.3 ?
C64 C63 H63A . . 110.3 ?
C62 C63 H63B . . 110.3 ?
C64 C63 H63B . . 110.3 ?
H63A C63 H63B . . 108.6 ?
C65 C64 C63 . . 106.6(9) ?
C65 C64 H64A . . 110.4 ?
C63 C64 H64A . . 110.4 ?
C65 C64 H64B . . 110.4 ?
C63 C64 H64B . . 110.4 ?
H64A C64 H64B . . 108.6 ?
C61 C62 C63 . . 110.8(10) ?
C61 C62 H62A . . 109.5 ?
C63 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
C63 C62 H62B . . 109.5 ?
H62A C62 H62B . . 108.1 ?
C66 C65 C64 . . 109.2(10) ?
C66 C65 H65A . . 109.8 ?
C64 C65 H65A . . 109.8 ?
C66 C65 H65B . . 109.8 ?
C64 C65 H65B . . 109.8 ?
H65A C65 H65B . . 108.3 ?
C65 C66 H66A . . 109.5 ?
C65 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C65 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
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 . 1.292(5) ?
O1 H1 . 0.8400 ?
O2 C1 . 1.233(5) ?
O3 C18 . 1.294(8) ?
O3' C18' . 1.091(15) ?
O4 C31 . 1.220(6) ?
O5 C31 . 1.297(6) ?
O5 H5 . 0.8400 ?
O6 C48 . 1.197(6) ?
O1W H1W . 0.8399 ?
C1 C2 . 1.519(5) ?
C2 C30 . 1.533(6) ?
C2 C9 . 1.540(6) ?
C2 C3 . 1.562(5) ?
C3 C4 . 1.530(6) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.521(7) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C7 . 1.531(6) ?
C5 C6 . 1.537(7) ?
C5 C8 . 1.538(6) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C9 . 1.546(5) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.528(5) ?
C9 H9 . 1.0000 ?
C10 C11 . 1.325(6) ?
C10 C27 . 1.532(5) ?
C11 C12 . 1.503(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.537(5) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C25 . 1.550(5) ?
C13 C14 . 1.566(5) ?
C13 H13 . 1.0000 ?
C14 C15 . 1.530(6) ?
C14 C22 . 1.540(6) ?
C14 C16 . 1.545(6) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 C17 . 1.535(6) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.471(9) ?
C17 C18' . 1.481(12) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.495(8) ?
C18' C19 . 1.533(12) ?
C19 C20 . 1.535(7) ?
C19 C21 . 1.550(8) ?
C19 C22 . 1.566(6) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 C23 . 1.534(5) ?
C22 H22 . 1.0000 ?
C23 C24 . 1.530(6) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C25 . 1.540(5) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.548(5) ?
C25 C27 . 1.592(5) ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C29 . 1.540(5) ?
C27 C28 . 1.560(5) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 C30 . 1.525(5) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.519(6) ?
C32 C60 . 1.530(7) ?
C32 C39 . 1.537(7) ?
C32 C33 . 1.548(6) ?
C33 C34 . 1.527(7) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C35 . 1.528(10) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C36 . 1.534(9) ?
C35 C38 . 1.546(7) ?
C35 C37 . 1.548(8) ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C38 C39 . 1.535(6) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.525(6) ?
C39 H39 . 1.0000 ?
C40 C41 . 1.327(6) ?
C40 C57 . 1.524(6) ?
C41 C42 . 1.510(7) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.525(7) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 C55 . 1.560(6) ?
C43 C44 . 1.572(6) ?
C43 H43 . 1.0000 ?
C44 C46 . 1.541(6) ?
C44 C52 . 1.540(7) ?
C44 C45 . 1.556(6) ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
C46 C47 . 1.529(7) ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
C47 C48 . 1.490(8) ?
C47 H47A . 0.9900 ?
C47 H47B . 0.9900 ?
C48 C49 . 1.533(7) ?
C49 C50 . 1.504(9) ?
C49 C51 . 1.545(7) ?
C49 C52 . 1.571(6) ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C52 C53 . 1.515(6) ?
C52 H52 . 1.0000 ?
C53 C54 . 1.532(6) ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C54 C55 . 1.538(7) ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
C55 C56 . 1.537(5) ?
C55 C57 . 1.596(5) ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
C57 C59 . 1.546(6) ?
C57 C58 . 1.546(5) ?
C58 H58A . 0.9800 ?
C58 H58B . 0.9800 ?
C58 H58C . 0.9800 ?
C59 C60 . 1.533(6) ?
C59 H59A . 0.9900 ?
C59 H59B . 0.9900 ?
C60 H60A . 0.9900 ?
C60 H60B . 0.9900 ?
C61 C62 . 1.504(10) ?
C61 H61A . 0.9800 ?
C61 H61B . 0.9800 ?
C61 H61C . 0.9800 ?
C63 C62 . 1.540(10) ?
C63 C64 . 1.560(11) ?
C63 H63A . 0.9900 ?
C63 H63B . 0.9900 ?
C64 C65 . 1.548(11) ?
C64 H64A . 0.9900 ?
C64 H64B . 0.9900 ?
C62 H62A . 0.9900 ?
C62 H62B . 0.9900 ?
C65 C66 . 1.527(11) ?
C65 H65A . 0.9900 ?
C65 H65B . 0.9900 ?
C66 H66A . 0.9800 ?
C66 H66B . 0.9800 ?
C66 H66C . 0.9800 ?
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
O1 H1 O4 . 0.84 1.71 2.545(4) 171 yes
O5 H5 O2 . 0.84 1.83 2.637(4) 160 yes
O1w H1w O3 . 0.84 2.20 3.03(2) 169 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C1 C2 C30 . . . . 156.5(4) ?
O1 C1 C2 C30 . . . . -27.4(5) ?
O2 C1 C2 C9 . . . . 34.1(5) ?
O1 C1 C2 C9 . . . . -149.9(3) ?
O2 C1 C2 C3 . . . . -85.2(5) ?
O1 C1 C2 C3 . . . . 90.9(4) ?
C1 C2 C3 C4 . . . . 169.1(4) ?
C30 C2 C3 C4 . . . . -71.6(5) ?
C9 C2 C3 C4 . . . . 51.2(5) ?
C2 C3 C4 C5 . . . . -55.4(5) ?
C3 C4 C5 C7 . . . . 175.2(4) ?
C3 C4 C5 C6 . . . . -65.1(5) ?
C3 C4 C5 C8 . . . . 56.1(5) ?
C4 C5 C8 C9 . . . . -56.1(5) ?
C7 C5 C8 C9 . . . . -175.0(4) ?
C6 C5 C8 C9 . . . . 65.3(5) ?
C1 C2 C9 C10 . . . . 70.8(4) ?
C30 C2 C9 C10 . . . . -52.5(4) ?
C3 C2 C9 C10 . . . . -175.4(3) ?
C1 C2 C9 C8 . . . . -163.1(3) ?
C30 C2 C9 C8 . . . . 73.5(4) ?
C3 C2 C9 C8 . . . . -49.3(4) ?
C5 C8 C9 C10 . . . . 179.2(4) ?
C5 C8 C9 C2 . . . . 53.7(5) ?
C2 C9 C10 C11 . . . . -144.3(3) ?
C8 C9 C10 C11 . . . . 90.4(4) ?
C2 C9 C10 C27 . . . . 39.6(4) ?
C8 C9 C10 C27 . . . . -85.6(4) ?
C9 C10 C11 C12 . . . . -179.0(3) ?
C27 C10 C11 C12 . . . . -2.9(6) ?
C10 C11 C12 C13 . . . . 2.9(5) ?
C11 C12 C13 C25 . . . . -33.3(4) ?
C11 C12 C13 C14 . . . . -167.9(3) ?
C12 C13 C14 C15 . . . . 54.9(4) ?
C25 C13 C14 C15 . . . . -76.4(4) ?
C12 C13 C14 C22 . . . . -179.0(3) ?
C25 C13 C14 C22 . . . . 49.6(4) ?
C12 C13 C14 C16 . . . . -65.2(4) ?
C25 C13 C14 C16 . . . . 163.5(3) ?
C15 C14 C16 C17 . . . . 62.0(5) ?
C22 C14 C16 C17 . . . . -59.8(5) ?
C13 C14 C16 C17 . . . . -174.4(4) ?
C14 C16 C17 C18 . . . . 24.3(6) ?
C14 C16 C17 C18' . . . . 52.0(6) ?
C18' C17 C18 O3 . . . . 111.9(11) ?
C16 C17 C18 O3 . . . . -161.8(5) ?
C18' C17 C18 C19 . . . . -69.0(11) ?
C16 C17 C18 C19 . . . . 17.3(5) ?
C18 C17 C18' O3' . . . . -119.0(10) ?
C16 C17 C18' O3' . . . . 136.4(6) ?
C18 C17 C18' C19 . . . . 60.8(10) ?
C16 C17 C18' C19 . . . . -43.8(6) ?
O3 C18 C19 C18' . . . . -113.2(11) ?
C17 C18 C19 C18' . . . . 67.7(11) ?
O3 C18 C19 C20 . . . . -79.3(4) ?
C17 C18 C19 C20 . . . . 101.6(4) ?
O3 C18 C19 C21 . . . . 36.0(4) ?
C17 C18 C19 C21 . . . . -143.1(4) ?
O3 C18 C19 C22 . . . . 160.6(4) ?
C17 C18 C19 C22 . . . . -18.5(4) ?
O3' C18' C19 C18 . . . . 118.0(10) ?
C17 C18' C19 C18 . . . . -61.7(10) ?
O3' C18' C19 C20 . . . . -30.2(6) ?
C17 C18' C19 C20 . . . . 150.0(5) ?
O3' C18' C19 C21 . . . . 79.8(8) ?
C17 C18' C19 C21 . . . . -100.0(7) ?
O3' C18' C19 C22 . . . . -139.5(6) ?
C17 C18' C19 C22 . . . . 40.8(6) ?
C15 C14 C22 C23 . . . . 69.9(4) ?
C16 C14 C22 C23 . . . . -170.8(3) ?
C13 C14 C22 C23 . . . . -56.9(4) ?
C15 C14 C22 C19 . . . . -59.8(4) ?
C16 C14 C22 C19 . . . . 59.4(4) ?
C13 C14 C22 C19 . . . . 173.3(3) ?
C18 C19 C22 C23 . . . . -151.5(3) ?
C18' C19 C22 C23 . . . . -177.9(5) ?
C20 C19 C22 C23 . . . . 88.1(5) ?
C21 C19 C22 C23 . . . . -31.0(6) ?
C18 C19 C22 C14 . . . . -21.9(4) ?
C18' C19 C22 C14 . . . . -48.2(5) ?
C20 C19 C22 C14 . . . . -142.2(4) ?
C21 C19 C22 C14 . . . . 98.7(5) ?
C14 C22 C23 C24 . . . . 62.8(4) ?
C19 C22 C23 C24 . . . . -165.5(3) ?
C22 C23 C24 C25 . . . . -57.7(4) ?
C23 C24 C25 C26 . . . . -72.9(4) ?
C23 C24 C25 C13 . . . . 48.3(4) ?
C23 C24 C25 C27 . . . . 166.4(3) ?
C12 C13 C25 C24 . . . . -178.4(3) ?
C14 C13 C25 C24 . . . . -45.5(4) ?
C12 C13 C25 C26 . . . . -58.2(4) ?
C14 C13 C25 C26 . . . . 74.7(4) ?
C12 C13 C25 C27 . . . . 61.9(4) ?
C14 C13 C25 C27 . . . . -165.2(3) ?
C11 C10 C27 C29 . . . . 152.6(3) ?
C9 C10 C27 C29 . . . . -31.4(4) ?
C11 C10 C27 C28 . . . . -89.6(4) ?
C9 C10 C27 C28 . . . . 86.4(4) ?
C11 C10 C27 C25 . . . . 31.9(4) ?
C9 C10 C27 C25 . . . . -152.1(3) ?
C24 C25 C27 C10 . . . . 179.6(3) ?
C26 C25 C27 C10 . . . . 59.8(4) ?
C13 C25 C27 C10 . . . . -60.4(3) ?
C24 C25 C27 C29 . . . . 56.4(4) ?
C26 C25 C27 C29 . . . . -63.4(4) ?
C13 C25 C27 C29 . . . . 176.4(3) ?
C24 C25 C27 C28 . . . . -62.4(4) ?
C26 C25 C27 C28 . . . . 177.8(3) ?
C13 C25 C27 C28 . . . . 57.6(4) ?
C10 C27 C29 C30 . . . . 37.2(4) ?
C28 C27 C29 C30 . . . . -80.3(4) ?
C25 C27 C29 C30 . . . . 157.6(3) ?
C27 C29 C30 C2 . . . . -53.9(4) ?
C1 C2 C30 C29 . . . . -61.1(4) ?
C9 C2 C30 C29 . . . . 61.2(4) ?
C3 C2 C30 C29 . . . . -175.0(3) ?
O4 C31 C32 C60 . . . . 152.6(5) ?
O5 C31 C32 C60 . . . . -31.2(6) ?
O4 C31 C32 C39 . . . . 31.8(6) ?
O5 C31 C32 C39 . . . . -152.0(4) ?
O4 C31 C32 C33 . . . . -87.5(6) ?
O5 C31 C32 C33 . . . . 88.7(5) ?
C31 C32 C33 C34 . . . . 166.4(5) ?
C60 C32 C33 C34 . . . . -73.4(6) ?
C39 C32 C33 C34 . . . . 49.8(6) ?
C32 C33 C34 C35 . . . . -54.0(6) ?
C33 C34 C35 C36 . . . . -66.5(6) ?
C33 C34 C35 C38 . . . . 56.2(6) ?
C33 C34 C35 C37 . . . . 173.4(4) ?
C34 C35 C38 C39 . . . . -57.6(6) ?
C36 C35 C38 C39 . . . . 65.1(7) ?
C37 C35 C38 C39 . . . . -173.4(6) ?
C35 C38 C39 C40 . . . . -177.6(5) ?
C35 C38 C39 C32 . . . . 55.4(6) ?
C31 C32 C39 C40 . . . . 68.9(4) ?
C60 C32 C39 C40 . . . . -53.4(4) ?
C33 C32 C39 C40 . . . . -177.8(3) ?
C31 C32 C39 C38 . . . . -163.2(4) ?
C60 C32 C39 C38 . . . . 74.5(4) ?
C33 C32 C39 C38 . . . . -49.9(5) ?
C38 C39 C40 C41 . . . . 93.5(5) ?
C32 C39 C40 C41 . . . . -139.9(4) ?
C38 C39 C40 C57 . . . . -84.2(5) ?
C32 C39 C40 C57 . . . . 42.3(5) ?
C57 C40 C41 C42 . . . . -1.8(7) ?
C39 C40 C41 C42 . . . . -179.5(4) ?
C40 C41 C42 C43 . . . . 6.7(7) ?
C41 C42 C43 C55 . . . . -37.9(5) ?
C41 C42 C43 C44 . . . . -171.6(4) ?
C42 C43 C44 C46 . . . . -61.7(5) ?
C55 C43 C44 C46 . . . . 168.0(3) ?
C42 C43 C44 C52 . . . . -177.7(4) ?
C55 C43 C44 C52 . . . . 52.0(4) ?
C42 C43 C44 C45 . . . . 57.6(6) ?
C55 C43 C44 C45 . . . . -72.7(5) ?
C52 C44 C46 C47 . . . . -52.4(5) ?
C45 C44 C46 C47 . . . . 70.2(5) ?
C43 C44 C46 C47 . . . . -167.1(4) ?
C44 C46 C47 C48 . . . . 56.1(5) ?
C46 C47 C48 O6 . . . . 123.7(6) ?
C46 C47 C48 C49 . . . . -54.6(6) ?
O6 C48 C49 C50 . . . . -11.4(7) ?
C47 C48 C49 C50 . . . . 166.9(5) ?
O6 C48 C49 C51 . . . . 105.2(6) ?
C47 C48 C49 C51 . . . . -76.5(6) ?
O6 C48 C49 C52 . . . . -131.1(5) ?
C47 C48 C49 C52 . . . . 47.1(5) ?
C46 C44 C52 C53 . . . . -175.7(4) ?
C45 C44 C52 C53 . . . . 64.5(5) ?
C43 C44 C52 C53 . . . . -60.6(4) ?
C46 C44 C52 C49 . . . . 50.3(5) ?
C45 C44 C52 C49 . . . . -69.5(5) ?
C43 C44 C52 C49 . . . . 165.4(3) ?
C50 C49 C52 C53 . . . . 62.5(5) ?
C48 C49 C52 C53 . . . . -179.3(4) ?
C51 C49 C52 C53 . . . . -59.7(6) ?
C50 C49 C52 C44 . . . . -164.6(4) ?
C48 C49 C52 C44 . . . . -46.4(5) ?
C51 C49 C52 C44 . . . . 73.2(6) ?
C44 C52 C53 C54 . . . . 64.0(5) ?
C49 C52 C53 C54 . . . . -159.4(4) ?
C52 C53 C54 C55 . . . . -55.3(5) ?
C53 C54 C55 C56 . . . . -76.9(5) ?
C53 C54 C55 C43 . . . . 44.4(5) ?
C53 C54 C55 C57 . . . . 162.9(4) ?
C42 C43 C55 C56 . . . . -56.7(5) ?
C44 C43 C55 C56 . . . . 75.7(5) ?
C42 C43 C55 C54 . . . . -176.6(4) ?
C44 C43 C55 C54 . . . . -44.3(4) ?
C42 C43 C55 C57 . . . . 63.4(4) ?
C44 C43 C55 C57 . . . . -164.2(3) ?
C41 C40 C57 C59 . . . . 149.0(4) ?
C39 C40 C57 C59 . . . . -33.3(5) ?
C41 C40 C57 C58 . . . . -94.0(5) ?
C39 C40 C57 C58 . . . . 83.7(4) ?
C41 C40 C57 C55 . . . . 27.7(5) ?
C39 C40 C57 C55 . . . . -154.6(4) ?
C56 C55 C57 C40 . . . . 63.1(5) ?
C54 C55 C57 C40 . . . . -177.7(3) ?
C43 C55 C57 C40 . . . . -57.4(4) ?
C56 C55 C57 C59 . . . . -60.3(5) ?
C54 C55 C57 C59 . . . . 58.9(4) ?
C43 C55 C57 C59 . . . . 179.2(3) ?
C56 C55 C57 C58 . . . . -178.6(4) ?
C54 C55 C57 C58 . . . . -59.4(5) ?
C43 C55 C57 C58 . . . . 60.9(4) ?
C40 C57 C59 C60 . . . . 37.2(5) ?
C58 C57 C59 C60 . . . . -79.8(4) ?
C55 C57 C59 C60 . . . . 158.5(3) ?
C31 C32 C60 C59 . . . . -60.2(5) ?
C39 C32 C60 C59 . . . . 60.2(5) ?
C33 C32 C60 C59 . . . . -174.9(4) ?
C57 C59 C60 C32 . . . . -52.8(5) ?
C62 C63 C64 C65 . . . . -159(2) ?
C64 C63 C62 C61 . . . . -73(2) ?
C63 C64 C65 C66 . . . . 180(2) ?
