#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:34:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178473 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/94/4029401.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_4029401
loop_
_publ_author_name
'Hong, Fong-Jiao'
'Low, Yun-Yee'
'Chong, Kam-Weng'
'Thomas, Noel F.'
'Kam, Toh-Seok'
_publ_section_title
;
 Biomimetic oxidative dimerization of anodically generated stilbene
 radical cations: effect of aromatic substitution on product distribution
 and reaction pathways.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4528
_journal_page_last               4543
_journal_paper_doi               10.1021/jo500559r
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C36 H38 O8'
_chemical_formula_sum            'C36 H38 O8'
_chemical_formula_weight         598.66
_chemical_melting_point          179.0(10)
_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                102.978(2)
_cell_angle_beta                 111.583(2)
_cell_angle_gamma                93.167(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0529(14)
_cell_length_b                   12.8185(18)
_cell_length_c                   13.4817(19)
_cell_measurement_reflns_used    1959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.19
_cell_volume                     1555.9(4)
_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
;  
SHELXL-97 (Sheldrick, 2008), enCIFer (Allen et al., 2004),
;
_computing_structure_refinement
;  
SHELXL97 (Sheldrick, 2008), Olex2 (Dolomanov & Puschmann, 2009)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9015
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0569
_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)+(0.1133P)²+0.0712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                4717
_reflns_number_total             6765
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo500559r_si_007.cif
_cod_data_source_block           hfj_1037_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '178-180' was changed to '179.0(10)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029384--4029417.cif.
;
_cod_database_code               4029401
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
C1 C 0.7714(2) 1.00765(18) 1.22213(17) 0.0218(5) Uani 1 1 d .
C2 C 0.9054(3) 1.05798(18) 1.23557(18) 0.0248(5) Uani 1 1 d .
H2 H 0.9285 1.0540 1.1726 0.030 Uiso 1 1 calc R
C3 C 1.0053(3) 1.11354(19) 1.33875(19) 0.0275(5) Uani 1 1 d .
H3 H 1.0964 1.1473 1.3464 0.033 Uiso 1 1 calc R
C4 C 0.9733(3) 1.12032(18) 1.43137(18) 0.0264(5) Uani 1 1 d .
C5 C 0.8419(2) 1.0700(2) 1.42082(18) 0.0274(5) Uani 1 1 d .
H5 H 0.8201 1.0729 1.4841 0.033 Uiso 1 1 calc R
C6 C 0.7418(3) 1.0148(2) 1.31569(19) 0.0295(5) Uani 1 1 d .
H6 H 0.6507 0.9811 1.3081 0.035 Uiso 1 1 calc R
C7 C 0.6620(2) 0.95426(17) 1.10720(17) 0.0217(5) Uani 1 1 d .
H7 H 0.7146 0.9292 1.0582 0.026 Uiso 1 1 calc R
C8 C 0.5584(2) 1.03043(17) 1.05746(16) 0.0202(5) Uani 1 1 d .
H8 H 0.6179 1.0874 1.0450 0.024 Uiso 1 1 calc R
C9 C 0.4926(2) 1.08904(17) 1.13507(16) 0.0197(4) Uani 1 1 d .
C10 C 0.3900(2) 1.03451(18) 1.16037(17) 0.0231(5) Uani 1 1 d .
H10 H 0.3582 0.9591 1.1271 0.028 Uiso 1 1 calc R
C11 C 0.3347(3) 1.08923(19) 1.23312(19) 0.0265(5) Uani 1 1 d .
H11 H 0.2666 1.0509 1.2508 0.032 Uiso 1 1 calc R
C12 C 0.3776(3) 1.20060(19) 1.28121(18) 0.0259(5) Uani 1 1 d .
C13 C 0.4782(3) 1.25565(19) 1.25679(18) 0.0269(5) Uani 1 1 d .
H13 H 0.5089 1.3312 1.2894 0.032 Uiso 1 1 calc R
C15 C 1.0505(3) 1.1905(2) 1.6262(2) 0.0407(7) Uani 1 1 d .
H14B H 0.9686 1.2304 1.6194 0.061 Uiso 1 1 calc R
H14C H 1.1356 1.2304 1.6912 0.061 Uiso 1 1 calc R
H14D H 1.0261 1.1187 1.6344 0.061 Uiso 1 1 calc R
C16 C 0.3558(3) 1.3587(2) 1.4042(2) 0.0414(7) Uani 1 1 d .
H15A H 0.4608 1.3736 1.4461 0.062 Uiso 1 1 calc R
H15B H 0.3068 1.3798 1.4549 0.062 Uiso 1 1 calc R
H15C H 0.3292 1.4003 1.3489 0.062 Uiso 1 1 calc R
C17 C 0.6189(3) 0.76466(19) 1.09189(19) 0.0289(5) Uani 1 1 d .
C18 C 0.5067(3) 0.6772(2) 1.0794(3) 0.0433(7) Uani 1 1 d .
H17A H 0.4688 0.6306 1.0037 0.065 Uiso 1 1 calc R
H17B H 0.4278 0.7091 1.0950 0.065 Uiso 1 1 calc R
H17C H 0.5494 0.6341 1.1315 0.065 Uiso 1 1 calc R
C1' C -0.1051(2) 0.43333(17) 0.18065(17) 0.0206(4) Uani 1 1 d .
C2' C -0.0575(3) 0.36945(18) 0.25272(19) 0.0261(5) Uani 1 1 d .
H2' H 0.0030 0.3181 0.2401 0.031 Uiso 1 1 calc R
C3' C -0.0953(3) 0.37795(18) 0.34359(18) 0.0263(5) Uani 1 1 d .
H3' H -0.0625 0.3322 0.3913 0.032 Uiso 1 1 calc R
C4' C -0.1815(2) 0.45408(18) 0.36322(18) 0.0232(5) Uani 1 1 d .
C5' C -0.2245(3) 0.52281(19) 0.2947(2) 0.0287(5) Uani 1 1 d .
H5' H -0.2801 0.5772 0.3099 0.034 Uiso 1 1 calc R
C6' C -0.1870(3) 0.51246(19) 0.20473(19) 0.0261(5) Uani 1 1 d .
H6' H -0.2172 0.5599 0.1584 0.031 Uiso 1 1 calc R
C7' C -0.0822(2) 0.41558(17) 0.07366(18) 0.0217(5) Uani 1 1 d .
H7' H -0.1793 0.3909 0.0114 0.026 Uiso 1 1 calc R
C8' C -0.0106(2) 0.51523(17) 0.05595(16) 0.0204(5) Uani 1 1 d .
H8' H -0.0813 0.5678 0.0479 0.025 Uiso 1 1 calc R
C9' C 0.1274(2) 0.57403(18) 0.15093(17) 0.0237(5) Uani 1 1 d .
C10' C 0.2524(3) 0.5254(2) 0.1835(2) 0.0308(5) Uani 1 1 d .
H10' H 0.2487 0.4512 0.1494 0.037 Uiso 1 1 calc R
C11' C 0.3813(3) 0.5839(2) 0.2646(2) 0.0368(6) Uani 1 1 d .
H11' H 0.4646 0.5493 0.2865 0.044 Uiso 1 1 calc R
C12' C 0.3893(3) 0.6917(2) 0.3136(2) 0.0370(6) Uani 1 1 d .
C13' C 0.2667(3) 0.7412(2) 0.28559(19) 0.0373(6) Uani 1 1 d .
H13' H 0.2709 0.8150 0.3209 0.045 Uiso 1 1 calc R
C14' C 0.1364(3) 0.68107(19) 0.20450(18) 0.0303(5) Uani 1 1 d .
H14' H 0.0520 0.7148 0.1859 0.036 Uiso 1 1 calc R
C15' C -0.1921(3) 0.3946(2) 0.51700(19) 0.0316(6) Uani 1 1 d .
H15D H -0.2300 0.3199 0.4720 0.047 Uiso 1 1 calc R
H15E H -0.2339 0.4117 0.5728 0.047 Uiso 1 1 calc R
H15F H -0.0865 0.4028 0.5537 0.047 Uiso 1 1 calc R
C16' C 0.5371(4) 0.8543(3) 0.4435(3) 0.0672(11) Uani 1 1 d .
H16A H 0.4965 0.8953 0.3889 0.101 Uiso 1 1 calc R
H16B H 0.6395 0.8837 0.4875 0.101 Uiso 1 1 calc R
H16C H 0.4843 0.8604 0.4924 0.101 Uiso 1 1 calc R
C17' C -0.0653(3) 0.22842(19) 0.02105(19) 0.0287(5) Uani 1 1 d .
C18' C 0.0333(3) 0.1501(2) 0.0070(2) 0.0410(7) Uani 1 1 d .
H18A H 0.0999 0.1457 0.0797 0.062 Uiso 1 1 calc R
H18B H 0.0886 0.1742 -0.0325 0.062 Uiso 1 1 calc R
H18C H -0.0235 0.0786 -0.0357 0.062 Uiso 1 1 calc R
C14 C 0.5347(2) 1.19947(18) 1.18383(17) 0.0231(5) Uani 1 1 d .
H14 H 0.6037 1.2378 1.1671 0.028 Uiso 1 1 calc R
O4 O 1.08129(19) 1.17898(14) 1.52944(13) 0.0367(4) Uani 1 1 d .
O7 O 0.57153(17) 0.86147(13) 1.10615(13) 0.0259(4) Uani 1 1 d .
O12 O 0.3128(2) 1.24584(14) 1.35022(14) 0.0355(4) Uani 1 1 d .
O16 O 0.7365(2) 0.75336(14) 1.09138(16) 0.0389(5) Uani 1 1 d .
O4' O -0.22992(19) 0.46712(13) 0.44742(13) 0.0308(4) Uani 1 1 d .
O7' O 0.00546(17) 0.33092(12) 0.06392(13) 0.0244(4) Uani 1 1 d .
O12' O 0.5241(2) 0.74366(18) 0.38817(16) 0.0556(6) Uani 1 1 d .
O17' O -0.1937(2) 0.20626(14) -0.00193(16) 0.0382(4) Uani 1 1 d .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C2 117.9(2) . .
C6 C1 C7 122.9(2) . .
C2 C1 C7 119.14(19) . .
C3 C2 C1 121.0(2) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 120.2(2) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
O4 C4 C5 125.2(2) . .
O4 C4 C3 114.7(2) . .
C5 C4 C3 120.1(2) . .
C4 C5 C6 118.9(2) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
C1 C6 C5 121.9(2) . .
C1 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
O7 C7 C1 111.18(17) . .
O7 C7 C8 106.34(17) . .
C1 C7 C8 113.01(17) . .
O7 C7 H7 108.7 . .
C1 C7 H7 108.7 . .
C8 C7 H7 108.7 . .
C9 C8 C7 113.14(16) . .
C9 C8 C8 112.2(2) . 2_677
C7 C8 C8 111.0(2) . 2_677
C9 C8 H8 106.7 . .
C7 C8 H8 106.7 . .
C8 C8 H8 106.7 2_677 .
C14 C9 C10 118.07(19) . .
C14 C9 C8 120.2(2) . .
C10 C9 C8 121.75(19) . .
C11 C10 C9 120.5(2) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 120.7(2) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
O12 C12 C13 125.4(2) . .
O12 C12 C11 115.1(2) . .
C13 C12 C11 119.5(2) . .
C12 C13 C14 119.4(2) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
O4 C15 H14B 109.5 . .
O4 C15 H14C 109.5 . .
H14B C15 H14C 109.5 . .
O4 C15 H14D 109.5 . .
H14B C15 H14D 109.5 . .
H14C C15 H14D 109.5 . .
O12 C16 H15A 109.5 . .
O12 C16 H15B 109.5 . .
H15A C16 H15B 109.5 . .
O12 C16 H15C 109.5 . .
H15A C16 H15C 109.5 . .
H15B C16 H15C 109.5 . .
O16 C17 O7 123.9(2) . .
O16 C17 C18 125.9(2) . .
O7 C17 C18 110.2(2) . .
C17 C18 H17A 109.5 . .
C17 C18 H17B 109.5 . .
H17A C18 H17B 109.5 . .
C17 C18 H17C 109.5 . .
H17A C18 H17C 109.5 . .
H17B C18 H17C 109.5 . .
C2' C1' C6' 117.77(19) . .
C2' C1' C7' 122.87(19) . .
C6' C1' C7' 119.19(19) . .
C1' C2' C3' 122.1(2) . .
C1' C2' H2' 119.0 . .
C3' C2' H2' 119.0 . .
C4' C3' C2' 119.0(2) . .
C4' C3' H3' 120.5 . .
C2' C3' H3' 120.5 . .
O4' C4' C3' 124.2(2) . .
O4' C4' C5' 116.05(19) . .
C3' C4' C5' 119.71(19) . .
C6' C5' C4' 120.3(2) . .
C6' C5' H5' 119.9 . .
C4' C5' H5' 119.9 . .
C5' C6' C1' 121.0(2) . .
C5' C6' H6' 119.5 . .
C1' C6' H6' 119.5 . .
O7' C7' C1' 110.99(17) . .
O7' C7' C8' 106.88(16) . .
C1' C7' C8' 115.88(17) . .
O7' C7' H7' 107.6 . .
C1' C7' H7' 107.6 . .
C8' C7' H7' 107.6 . .
C9' C8' C7' 115.07(17) . .
C9' C8' C8' 111.6(2) . 2_565
C7' C8' C8' 110.5(2) . 2_565
C9' C8' H8' 106.3 . .
C7' C8' H8' 106.3 . .
C8' C8' H8' 106.3 2_565 .
C14' C9' C10' 117.7(2) . .
C14' C9' C8' 120.2(2) . .
C10' C9' C8' 122.0(2) . .
C11' C10' C9' 120.9(2) . .
C11' C10' H10' 119.5 . .
C9' C10' H10' 119.5 . .
C12' C11' C10' 120.3(3) . .
C12' C11' H11' 119.8 . .
C10' C11' H11' 119.8 . .
O12' C12' C11' 115.6(3) . .
O12' C12' C13' 124.3(3) . .
C11' C12' C13' 120.0(2) . .
C12' C13' C14' 119.2(2) . .
C12' C13' H13' 120.4 . .
C14' C13' H13' 120.4 . .
C9' C14' C13' 121.7(2) . .
C9' C14' H14' 119.2 . .
C13' C14' H14' 119.2 . .
O4' C15' H15D 109.5 . .
O4' C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
O4' C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
O12' C16' H16A 109.5 . .
O12' C16' H16B 109.5 . .
H16A C16' H16B 109.5 . .
O12' C16' H16C 109.5 . .
H16A C16' H16C 109.5 . .
H16B C16' H16C 109.5 . .
O17' C17' O7' 122.7(2) . .
O17' C17' C18' 125.9(2) . .
O7' C17' C18' 111.5(2) . .
C17' C18' H18A 109.5 . .
C17' C18' H18B 109.5 . .
H18A C18' H18B 109.5 . .
C17' C18' H18C 109.5 . .
H18A C18' H18C 109.5 . .
H18B C18' H18C 109.5 . .
C9 C14 C13 121.8(2) . .
C9 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C4 O4 C15 116.3(2) . .
C17 O7 C7 117.21(18) . .
C12 O12 C16 117.6(2) . .
C4' O4' C15' 117.44(18) . .
C17' O7' C7' 116.40(17) . .
C12' O12' C16' 117.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.383(3) .
C1 C2 1.392(3) .
C1 C7 1.505(3) .
C2 C3 1.378(3) .
C2 H2 0.9500 .
C3 C4 1.386(3) .
C3 H3 0.9500 .
C4 O4 1.378(3) .
C4 C5 1.381(3) .
C5 C6 1.394(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 O7 1.451(3) .
C7 C8 1.543(3) .
C7 H7 1.0000 .
C8 C9 1.519(3) .
C8 C8 1.551(4) 2_677
C8 H8 1.0000 .
C9 C14 1.388(3) .
C9 C10 1.398(3) .
C10 C11 1.378(3) .
C10 H10 0.9500 .
C11 C12 1.398(3) .
C11 H11 0.9500 .
C12 O12 1.368(3) .
C12 C13 1.378(3) .
C13 C14 1.395(3) .
C13 H13 0.9500 .
C15 O4 1.426(3) .
C15 H14B 0.9800 .
C15 H14C 0.9800 .
C15 H14D 0.9800 .
C16 O12 1.427(3) .
C16 H15A 0.9800 .
C16 H15B 0.9800 .
C16 H15C 0.9800 .
C17 O16 1.201(3) .
C17 O7 1.353(3) .
C17 C18 1.481(4) .
C18 H17A 0.9800 .
C18 H17B 0.9800 .
C18 H17C 0.9800 .
C1' C2' 1.379(3) .
C1' C6' 1.397(3) .
C1' C7' 1.513(3) .
C2' C3' 1.394(3) .
C2' H2' 0.9500 .
C3' C4' 1.385(3) .
C3' H3' 0.9500 .
C4' O4' 1.373(3) .
C4' C5' 1.389(3) .
C5' C6' 1.379(3) .
C5' H5' 0.9500 .
C6' H6' 0.9500 .
C7' O7' 1.449(3) .
C7' C8' 1.539(3) .
C7' H7' 1.0000 .
C8' C9' 1.509(3) .
C8' C8' 1.567(4) 2_565
C8' H8' 1.0000 .
C9' C14' 1.380(3) .
C9' C10' 1.402(3) .
C10' C11' 1.385(3) .
C10' H10' 0.9500 .
C11' C12' 1.376(4) .
C11' H11' 0.9500 .
C12' O12' 1.374(3) .
C12' C13' 1.384(4) .
C13' C14' 1.401(4) .
C13' H13' 0.9500 .
C14' H14' 0.9500 .
C15' O4' 1.434(3) .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16' O12' 1.421(4) .
C16' H16A 0.9800 .
C16' H16B 0.9800 .
C16' H16C 0.9800 .
C17' O17' 1.212(3) .
C17' O7' 1.349(3) .
C17' C18' 1.480(3) .
C18' H18A 0.9800 .
C18' H18B 0.9800 .
C18' H18C 0.9800 .
C14 H14 0.9500 .
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_4
C6 C1 C2 C3 -0.3(3) . .
C7 C1 C2 C3 176.0(2) . .
C1 C2 C3 C4 -0.1(3) . .
C2 C3 C4 O4 -179.3(2) . .
C2 C3 C4 C5 1.0(3) . .
O4 C4 C5 C6 178.9(2) . .
C3 C4 C5 C6 -1.4(3) . .
C2 C1 C6 C5 -0.2(3) . .
C7 C1 C6 C5 -176.3(2) . .
C4 C5 C6 C1 1.0(4) . .
C6 C1 C7 O7 -35.5(3) . .
C2 C1 C7 O7 148.41(19) . .
C6 C1 C7 C8 83.9(3) . .
C2 C1 C7 C8 -92.1(2) . .
O7 C7 C8 C9 73.3(2) . .
C1 C7 C8 C9 -49.0(2) . .
O7 C7 C8 C8 -53.9(3) . 2_677
C1 C7 C8 C8 -176.2(2) . 2_677
C7 C8 C9 C14 109.3(2) . .
C8 C8 C9 C14 -124.2(2) 2_677 .
C7 C8 C9 C10 -70.2(3) . .
C8 C8 C9 C10 56.4(3) 2_677 .
C14 C9 C10 C11 -1.0(3) . .
C8 C9 C10 C11 178.45(19) . .
C9 C10 C11 C12 1.4(3) . .
C10 C11 C12 O12 178.8(2) . .
C10 C11 C12 C13 -1.1(3) . .
O12 C12 C13 C14 -179.3(2) . .
C11 C12 C13 C14 0.5(3) . .
C6' C1' C2' C3' 3.6(3) . .
C7' C1' C2' C3' -171.6(2) . .
C1' C2' C3' C4' -1.1(4) . .
C2' C3' C4' O4' 177.5(2) . .
C2' C3' C4' C5' -2.2(4) . .
O4' C4' C5' C6' -176.9(2) . .
C3' C4' C5' C6' 2.7(4) . .
C4' C5' C6' C1' -0.1(4) . .
C2' C1' C6' C5' -3.0(3) . .
C7' C1' C6' C5' 172.4(2) . .
C2' C1' C7' O7' -5.1(3) . .
C6' C1' C7' O7' 179.75(19) . .
C2' C1' C7' C8' -127.2(2) . .
C6' C1' C7' C8' 57.6(3) . .
O7' C7' C8' C9' -73.5(2) . .
C1' C7' C8' C9' 50.8(3) . .
O7' C7' C8' C8' 54.1(3) . 2_565
C1' C7' C8' C8' 178.4(2) . 2_565
C7' C8' C9' C14' -119.3(2) . .
C8' C8' C9' C14' 113.6(3) 2_565 .
C7' C8' C9' C10' 64.7(3) . .
C8' C8' C9' C10' -62.4(3) 2_565 .
C14' C9' C10' C11' -1.7(3) . .
C8' C9' C10' C11' 174.4(2) . .
C9' C10' C11' C12' -1.0(4) . .
C10' C11' C12' O12' -176.2(2) . .
C10' C11' C12' C13' 2.9(4) . .
O12' C12' C13' C14' 177.0(2) . .
C11' C12' C13' C14' -2.0(4) . .
C10' C9' C14' C13' 2.5(3) . .
C8' C9' C14' C13' -173.7(2) . .
C12' C13' C14' C9' -0.7(4) . .
C10 C9 C14 C13 0.5(3) . .
C8 C9 C14 C13 -179.0(2) . .
C12 C13 C14 C9 -0.2(3) . .
C5 C4 O4 C15 -2.2(3) . .
C3 C4 O4 C15 178.1(2) . .
O16 C17 O7 C7 7.8(3) . .
C18 C17 O7 C7 -173.2(2) . .
C1 C7 O7 C17 -88.7(2) . .
C8 C7 O7 C17 147.89(18) . .
C13 C12 O12 C16 -2.0(3) . .
C11 C12 O12 C16 178.2(2) . .
C3' C4' O4' C15' -2.0(3) . .
C5' C4' O4' C15' 177.6(2) . .
O17' C17' O7' C7' -4.6(3) . .
C18' C17' O7' C7' 175.48(18) . .
C1' C7' O7' C17' 85.6(2) . .
C8' C7' O7' C17' -147.22(18) . .
C11' C12' O12' C16' -178.2(3) . .
C13' C12' O12' C16' 2.8(4) . .
