#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:58:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178414 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/35/4023547.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4023547
loop_
_publ_author_name
'Min Shi'
'Xiang-Ying Tang'
'Yong-Hua Yang'
_publ_section_title
;
 Lewis Acid-Mediated Reactions of 1-Cyclopropyl-2-arylethanone
 Derivatives with Allenic Ester, Ethyl Acetoacetate,
 and Methyl Acrylate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5311
_journal_page_last               5318
_journal_paper_doi               10.1021/jo800608h
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C22 H20 O2'
_chemical_formula_weight         316.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                97.147(3)
_cell_angle_beta                 93.320(3)
_cell_angle_gamma                100.103(3)
_cell_formula_units_Z            4
_cell_length_a                   7.7748(12)
_cell_length_b                   12.836(2)
_cell_length_c                   17.963(3)
_cell_measurement_reflns_used    1385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.223
_cell_measurement_theta_min      4.586
_cell_volume                     1745.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1214
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9333
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0040(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                3149
_reflns_number_total             6435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800608h-File001.cif
_cod_data_source_block           cd2855
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4023547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9828(3) 0.10000(16) 0.43843(11) 0.0538(6) Uani 1 1 d . . .
O2 O 0.4069(3) -0.05373(18) 0.37010(12) 0.0693(7) Uani 1 1 d . . .
O3 O 0.0627(3) 0.53136(15) 0.10091(11) 0.0515(5) Uani 1 1 d . . .
O4 O 0.5255(3) 0.35653(18) 0.06883(12) 0.0726(7) Uani 1 1 d . . .
C1 C 0.9827(4) 0.0027(2) 0.38729(18) 0.0595(9) Uani 1 1 d . . .
H1A H 1.0525 -0.0427 0.4098 0.071 Uiso 1 1 calc R . .
H1B H 1.0295 0.0192 0.3404 0.071 Uiso 1 1 calc R . .
C2 C 0.7929(4) -0.0515(2) 0.37402(17) 0.0563(8) Uani 1 1 d . . .
H2A H 0.7592 -0.0958 0.4127 0.068 Uiso 1 1 calc R . .
H2B H 0.7687 -0.0947 0.3250 0.068 Uiso 1 1 calc R . .
C3 C 0.6998(4) 0.0452(2) 0.37848(15) 0.0418(7) Uani 1 1 d . . .
C4 C 0.8175(4) 0.1200(2) 0.43825(15) 0.0431(7) Uani 1 1 d . . .
C5 C 0.7669(4) 0.1937(2) 0.48672(15) 0.0417(7) Uani 1 1 d . . .
C6 C 0.5790(4) 0.1946(2) 0.48464(16) 0.0481(8) Uani 1 1 d . . .
C7 C 0.4606(4) 0.1172(3) 0.44235(17) 0.0545(8) Uani 1 1 d . . .
H7 H 0.3424 0.1213 0.4427 0.065 Uiso 1 1 calc R . .
C8 C 0.5100(4) 0.0281(3) 0.39646(16) 0.0512(8) Uani 1 1 d . . .
C9 C 0.5194(4) 0.2824(3) 0.5345(2) 0.0706(10) Uani 1 1 d . . .
H9A H 0.3941 0.2743 0.5276 0.106 Uiso 1 1 calc R . .
H9B H 0.5725 0.3504 0.5217 0.106 Uiso 1 1 calc R . .
H9C H 0.5535 0.2784 0.5862 0.106 Uiso 1 1 calc R . .
C10 C 0.7045(4) 0.0928(2) 0.30304(15) 0.0423(7) Uani 1 1 d . . .
C11 C 0.6008(4) 0.0378(3) 0.24068(17) 0.0599(9) Uani 1 1 d . . .
H11 H 0.5279 -0.0268 0.2444 0.072 Uiso 1 1 calc R . .
C12 C 0.6044(4) 0.0781(3) 0.17237(18) 0.0689(10) Uani 1 1 d . . .
H12 H 0.5339 0.0406 0.1307 0.083 Uiso 1 1 calc R . .
C13 C 0.7100(5) 0.1716(3) 0.16629(19) 0.0692(10) Uani 1 1 d . . .
H13 H 0.7112 0.1988 0.1207 0.083 Uiso 1 1 calc R . .
C14 C 0.8152(5) 0.2262(3) 0.22743(19) 0.0721(10) Uani 1 1 d . . .
H14 H 0.8896 0.2899 0.2229 0.087 Uiso 1 1 calc R . .
C15 C 0.8118(4) 0.1875(2) 0.29602(17) 0.0607(9) Uani 1 1 d . . .
H15 H 0.8825 0.2258 0.3375 0.073 Uiso 1 1 calc R . .
C16 C 0.8970(3) 0.2710(2) 0.54001(15) 0.0407(7) Uani 1 1 d . . .
C17 C 0.9147(4) 0.2635(2) 0.61615(16) 0.0516(8) Uani 1 1 d . . .
H17 H 0.8406 0.2104 0.6358 0.062 Uiso 1 1 calc R . .
C18 C 1.0418(4) 0.3343(2) 0.66340(17) 0.0558(8) Uani 1 1 d . . .
H18 H 1.0529 0.3264 0.7141 0.067 Uiso 1 1 calc R . .
C19 C 1.1510(4) 0.4150(3) 0.63804(19) 0.0567(8) Uani 1 1 d . . .
C20 C 1.1336(4) 0.4225(2) 0.56154(19) 0.0603(9) Uani 1 1 d . . .
H20 H 1.2072 0.4761 0.5423 0.072 Uiso 1 1 calc R . .
C21 C 1.0091(4) 0.3518(2) 0.51376(17) 0.0528(8) Uani 1 1 d . . .
H21 H 1.0003 0.3587 0.4628 0.063 Uiso 1 1 calc R . .
C22 C 1.2868(5) 0.4942(3) 0.6891(2) 0.0949(14) Uani 1 1 d . . .
H22A H 1.2344 0.5204 0.7330 0.122 Uiso 1 1 calc R . .
H22B H 1.3314 0.5527 0.6629 0.122 Uiso 1 1 calc R . .
H22C H 1.3811 0.4599 0.7038 0.122 Uiso 1 1 calc R . .
C23 C -0.0084(4) 0.4184(2) 0.08129(18) 0.0587(9) Uani 1 1 d . . .
H23A H -0.0923 0.4064 0.0376 0.070 Uiso 1 1 calc R . .
H23B H -0.0665 0.3903 0.1229 0.070 Uiso 1 1 calc R . .
C24 C 0.1457(4) 0.3656(2) 0.06432(17) 0.0569(9) Uani 1 1 d . . .
H24A H 0.1698 0.3647 0.0119 0.068 Uiso 1 1 calc R . .
H24B H 0.1267 0.2930 0.0764 0.068 Uiso 1 1 calc R . .
C25 C 0.2940(4) 0.4380(2) 0.11650(15) 0.0430(7) Uani 1 1 d . . .
C26 C 0.2400(4) 0.5431(2) 0.11347(14) 0.0405(7) Uani 1 1 d . . .
C27 C 0.3500(4) 0.6373(2) 0.11996(15) 0.0437(7) Uani 1 1 d . . .
C28 C 0.5362(4) 0.6338(2) 0.12383(16) 0.0506(8) Uani 1 1 d . . .
C29 C 0.5955(4) 0.5409(3) 0.11176(17) 0.0555(8) Uani 1 1 d . . .
H29 H 0.7158 0.5428 0.1144 0.067 Uiso 1 1 calc R . .
C30 C 0.4795(4) 0.4389(3) 0.09501(16) 0.0501(8) Uani 1 1 d . . .
C31 C 0.6641(4) 0.7376(3) 0.1373(2) 0.0854(12) Uani 1 1 d . . .
H31A H 0.7812 0.7237 0.1424 0.128 Uiso 1 1 calc R . .
H31B H 0.6406 0.7791 0.1826 0.128 Uiso 1 1 calc R . .
H31C H 0.6522 0.7765 0.0955 0.128 Uiso 1 1 calc R . .
C32 C 0.2874(4) 0.4068(2) 0.19748(15) 0.0430(7) Uani 1 1 d . . .
C33 C 0.3389(4) 0.3132(2) 0.21145(17) 0.0535(8) Uani 1 1 d . . .
H33 H 0.3795 0.2712 0.1728 0.064 Uiso 1 1 calc R . .
C34 C 0.3313(4) 0.2805(3) 0.28218(19) 0.0644(9) Uani 1 1 d . . .
H34 H 0.3674 0.2174 0.2910 0.077 Uiso 1 1 calc R . .
C35 C 0.2704(4) 0.3416(3) 0.33855(19) 0.0660(10) Uani 1 1 d . . .
H35 H 0.2642 0.3196 0.3859 0.079 Uiso 1 1 calc R . .
C36 C 0.2182(4) 0.4348(3) 0.32660(17) 0.0647(9) Uani 1 1 d . . .
H36 H 0.1758 0.4755 0.3654 0.078 Uiso 1 1 calc R . .
C37 C 0.2287(4) 0.4686(2) 0.25584(16) 0.0536(8) Uani 1 1 d . . .
H37 H 0.1961 0.5329 0.2479 0.064 Uiso 1 1 calc R . .
C38 C 0.2818(4) 0.7388(2) 0.12027(16) 0.0454(7) Uani 1 1 d . . .
C39 C 0.2170(4) 0.7850(3) 0.18329(19) 0.0692(10) Uani 1 1 d . . .
H39 H 0.2182 0.7527 0.2268 0.083 Uiso 1 1 calc R . .
C40 C 0.1506(5) 0.8772(3) 0.1839(2) 0.0804(12) Uani 1 1 d . . .
H40 H 0.1079 0.9058 0.2276 0.096 Uiso 1 1 calc R . .
C41 C 0.1458(5) 0.9277(3) 0.1216(2) 0.0736(11) Uani 1 1 d . . .
C42 C 0.2117(5) 0.8831(3) 0.0582(2) 0.0813(12) Uani 1 1 d . . .
H42 H 0.2100 0.9160 0.0149 0.098 Uiso 1 1 calc R . .
C43 C 0.2803(5) 0.7907(2) 0.05722(18) 0.0664(10) Uani 1 1 d . . .
H43 H 0.3258 0.7631 0.0138 0.080 Uiso 1 1 calc R . .
C44 C 0.0736(6) 1.0301(3) 0.1218(3) 0.119(2) Uani 1 1 d . . .
H44A H -0.0397 1.0208 0.1413 0.134 Uiso 1 1 calc R . .
H44B H 0.0631 1.0468 0.0713 0.134 Uiso 1 1 calc R . .
H44C H 0.1516 1.0873 0.1528 0.134 Uiso 1 1 calc R . .
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C1 108.8(2) . . ?
C26 O3 C23 108.0(2) . . ?
O1 C1 C2 105.1(2) . . ?
O1 C1 H1A 110.7 . . ?
C2 C1 H1A 110.7 . . ?
O1 C1 H1B 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C1 C2 C3 101.4(2) . . ?
C1 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
C1 C2 H2B 111.5 . . ?
C3 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
C4 C3 C8 112.5(2) . . ?
C4 C3 C2 100.1(2) . . ?
C8 C3 C2 117.8(2) . . ?
C4 C3 C10 109.9(2) . . ?
C8 C3 C10 105.9(2) . . ?
C2 C3 C10 110.5(2) . . ?
C5 C4 O1 124.2(3) . . ?
C5 C4 C3 125.1(3) . . ?
O1 C4 C3 110.6(2) . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 C16 121.1(3) . . ?
C6 C5 C16 122.3(2) . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 C9 120.4(3) . . ?
C5 C6 C9 117.8(3) . . ?
C6 C7 C8 122.7(3) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
O2 C8 C7 123.9(3) . . ?
O2 C8 C3 121.2(3) . . ?
C7 C8 C3 114.8(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.7(3) . . ?
C15 C10 C3 121.9(2) . . ?
C11 C10 C3 119.4(3) . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.2(3) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C21 C16 C17 117.5(3) . . ?
C21 C16 C5 120.2(3) . . ?
C17 C16 C5 122.2(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 117.3(3) . . ?
C18 C19 C22 122.8(3) . . ?
C20 C19 C22 119.9(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.4 . . ?
C16 C21 C20 121.4(3) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 105.9(2) . . ?
O3 C23 H23A 110.6 . . ?
C24 C23 H23A 110.5 . . ?
O3 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C23 C24 C25 101.9(2) . . ?
C23 C24 H24A 111.4 . . ?
C25 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C26 C25 C30 112.1(2) . . ?
C26 C25 C24 99.8(2) . . ?
C30 C25 C24 117.3(2) . . ?
C26 C25 C32 110.9(2) . . ?
C30 C25 C32 106.8(2) . . ?
C24 C25 C32 109.7(2) . . ?
C27 C26 O3 123.7(3) . . ?
C27 C26 C25 125.1(3) . . ?
O3 C26 C25 111.1(2) . . ?
C26 C27 C28 116.4(3) . . ?
C26 C27 C38 120.8(3) . . ?
C28 C27 C38 122.8(3) . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 C31 119.8(3) . . ?
C27 C28 C31 118.2(3) . . ?
C28 C29 C30 122.5(3) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
O4 C30 C29 124.0(3) . . ?
O4 C30 C25 120.8(3) . . ?
C29 C30 C25 115.1(3) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.5(3) . . ?
C33 C32 C25 119.0(2) . . ?
C37 C32 C25 122.5(3) . . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C32 C37 C36 120.2(3) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C43 117.0(3) . . ?
C39 C38 C27 121.4(3) . . ?
C43 C38 C27 121.6(3) . . ?
C38 C39 C40 122.0(3) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 121.3(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 117.5(3) . . ?
C40 C41 C44 121.8(4) . . ?
C42 C41 C44 120.8(4) . . ?
C41 C42 C43 121.7(4) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C42 120.5(3) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C41 C44 H44A 109.4 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.354(3) . ?
O1 C1 1.456(3) . ?
O2 C8 1.227(3) . ?
O3 C26 1.363(3) . ?
O3 C23 1.449(3) . ?
O4 C30 1.223(3) . ?
C1 C2 1.508(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.539(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.494(4) . ?
C3 C8 1.513(4) . ?
C3 C10 1.554(4) . ?
C4 C5 1.332(4) . ?
C5 C6 1.462(4) . ?
C5 C16 1.491(4) . ?
C6 C7 1.350(4) . ?
C6 C9 1.506(4) . ?
C7 C8 1.446(4) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.373(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.350(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.382(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(4) . ?
C19 C22 1.506(4) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.505(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.534(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.488(4) . ?
C25 C30 1.513(4) . ?
C25 C32 1.557(4) . ?
C26 C27 1.342(4) . ?
C27 C28 1.454(4) . ?
C27 C38 1.490(4) . ?
C28 C29 1.349(4) . ?
C28 C31 1.501(4) . ?
C29 C30 1.440(4) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.378(4) . ?
C32 C37 1.383(4) . ?
C33 C34 1.388(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.375(4) . ?
C38 C43 1.384(4) . ?
C39 C40 1.371(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.362(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(5) . ?
C41 C44 1.517(5) . ?
C42 C43 1.381(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9601 . ?
C44 H44B 0.9601 . ?
C44 H44C 0.9601 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 O1 C1 C2 -16.5(3) . . . . ?
O1 C1 C2 C3 32.8(3) . . . . ?
C1 C2 C3 C4 -35.7(3) . . . . ?
C1 C2 C3 C8 -158.0(2) . . . . ?
C1 C2 C3 C10 80.1(3) . . . . ?
C1 O1 C4 C5 169.8(3) . . . . ?
C1 O1 C4 C3 -8.0(3) . . . . ?
C8 C3 C4 C5 -23.6(4) . . . . ?
C2 C3 C4 C5 -149.6(3) . . . . ?
C10 C3 C4 C5 94.1(3) . . . . ?
C8 C3 C4 O1 154.1(2) . . . . ?
C2 C3 C4 O1 28.2(3) . . . . ?
C10 C3 C4 O1 -88.2(3) . . . . ?
O1 C4 C5 C6 -172.1(2) . . . . ?
C3 C4 C5 C6 5.3(4) . . . . ?
O1 C4 C5 C16 8.0(5) . . . . ?
C3 C4 C5 C16 -174.6(2) . . . . ?
C4 C5 C6 C7 7.7(4) . . . . ?
C16 C5 C6 C7 -172.4(3) . . . . ?
C4 C5 C6 C9 -175.3(3) . . . . ?
C16 C5 C6 C9 4.6(4) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C9 C6 C7 C8 -176.7(3) . . . . ?
C6 C7 C8 O2 164.4(3) . . . . ?
C6 C7 C8 C3 -19.3(4) . . . . ?
C4 C3 C8 O2 -154.7(3) . . . . ?
C2 C3 C8 O2 -39.1(4) . . . . ?
C10 C3 C8 O2 85.2(3) . . . . ?
C4 C3 C8 C7 28.8(3) . . . . ?
C2 C3 C8 C7 144.5(3) . . . . ?
C10 C3 C8 C7 -91.2(3) . . . . ?
C4 C3 C10 C15 3.1(4) . . . . ?
C8 C3 C10 C15 124.9(3) . . . . ?
C2 C3 C10 C15 -106.4(3) . . . . ?
C4 C3 C10 C11 -178.2(3) . . . . ?
C8 C3 C10 C11 -56.4(3) . . . . ?
C2 C3 C10 C11 72.3(3) . . . . ?
C15 C10 C11 C12 -0.4(5) . . . . ?
C3 C10 C11 C12 -179.2(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C11 C10 C15 C14 -0.1(5) . . . . ?
C3 C10 C15 C14 178.6(3) . . . . ?
C13 C14 C15 C10 1.0(5) . . . . ?
C4 C5 C16 C21 71.4(4) . . . . ?
C6 C5 C16 C21 -108.5(3) . . . . ?
C4 C5 C16 C17 -106.6(3) . . . . ?
C6 C5 C16 C17 73.5(4) . . . . ?
C21 C16 C17 C18 -0.7(4) . . . . ?
C5 C16 C17 C18 177.4(3) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C17 C18 C19 C22 178.4(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C22 C19 C20 C21 -179.2(3) . . . . ?
C17 C16 C21 C20 -0.1(4) . . . . ?
C5 C16 C21 C20 -178.2(3) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C26 O3 C23 C24 -13.8(3) . . . . ?
O3 C23 C24 C25 31.0(3) . . . . ?
C23 C24 C25 C26 -34.9(3) . . . . ?
C23 C24 C25 C30 -156.2(3) . . . . ?
C23 C24 C25 C32 81.7(3) . . . . ?
C23 O3 C26 C27 168.0(3) . . . . ?
C23 O3 C26 C25 -10.3(3) . . . . ?
C30 C25 C26 C27 -24.2(4) . . . . ?
C24 C25 C26 C27 -149.2(3) . . . . ?
C32 C25 C26 C27 95.2(3) . . . . ?
C30 C25 C26 O3 154.0(2) . . . . ?
C24 C25 C26 O3 29.0(3) . . . . ?
C32 C25 C26 O3 -86.6(3) . . . . ?
O3 C26 C27 C28 -172.5(2) . . . . ?
C25 C26 C27 C28 5.5(4) . . . . ?
O3 C26 C27 C38 5.3(4) . . . . ?
C25 C26 C27 C38 -176.7(2) . . . . ?
C26 C27 C28 C29 8.4(4) . . . . ?
C38 C27 C28 C29 -169.5(3) . . . . ?
C26 C27 C28 C31 -175.2(3) . . . . ?
C38 C27 C28 C31 7.0(4) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C31 C28 C29 C30 -177.0(3) . . . . ?
C28 C29 C30 O4 164.3(3) . . . . ?
C28 C29 C30 C25 -19.2(4) . . . . ?
C26 C25 C30 O4 -154.0(3) . . . . ?
C24 C25 C30 O4 -39.3(4) . . . . ?
C32 C25 C30 O4 84.3(3) . . . . ?
C26 C25 C30 C29 29.4(3) . . . . ?
C24 C25 C30 C29 144.1(3) . . . . ?
C32 C25 C30 C29 -92.3(3) . . . . ?
C26 C25 C32 C33 -177.8(3) . . . . ?
C30 C25 C32 C33 -55.4(3) . . . . ?
C24 C25 C32 C33 72.8(3) . . . . ?
C26 C25 C32 C37 3.3(4) . . . . ?
C30 C25 C32 C37 125.8(3) . . . . ?
C24 C25 C32 C37 -106.0(3) . . . . ?
C37 C32 C33 C34 0.5(5) . . . . ?
C25 C32 C33 C34 -178.4(3) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C33 C32 C37 C36 -1.6(5) . . . . ?
C25 C32 C37 C36 177.2(3) . . . . ?
C35 C36 C37 C32 1.7(5) . . . . ?
C26 C27 C38 C39 77.7(4) . . . . ?
C28 C27 C38 C39 -104.6(4) . . . . ?
C26 C27 C38 C43 -102.1(4) . . . . ?
C28 C27 C38 C43 75.6(4) . . . . ?
C43 C38 C39 C40 1.2(5) . . . . ?
C27 C38 C39 C40 -178.7(3) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C39 C40 C41 C44 -179.6(3) . . . . ?
C40 C41 C42 C43 0.0(6) . . . . ?
C44 C41 C42 C43 179.1(3) . . . . ?
C39 C38 C43 C42 -1.7(5) . . . . ?
C27 C38 C43 C42 178.1(3) . . . . ?
C41 C42 C43 C38 1.2(6) . . . . ?
