#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/17/4111726.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_4111726
loop_
_publ_author_name
'Yinghua Jin'
'David C. Williams'
'Rodney Croteau'
'Robert M. Coates'
_publ_contact_author
; 
Robert M. Coates 
Department of Chemistry
University of Illinois
337B Roger Adams Lab
600 South Mathews Avenue
Urbana, IL 61801
USA
;
_publ_contact_author_email       coates@scs.uiuc.edu
_publ_contact_author_fax         '1  217 244 8024'
_publ_contact_author_phone       '1  217 333 4280'
_publ_section_title
;
 Taxadiene Synthase-Catalyzed Cyclization of 6-Fluorogeranylgeranyl
 Diphosphate to 7-Fluoroverticillenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7834
_journal_page_last               7842
_journal_paper_doi               10.1021/ja050592r
_journal_volume                  127
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H37 I O2'
_chemical_formula_sum            'C27 H37 I O2'
_chemical_formula_weight         520.47
_chemical_name_common            '(+)-verticillyl p-iodobenzoate'
_chemical_name_systematic
;
(1S,3E,7E,11S,12S)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-
3,7-dien-12-yl 4-iodobenzoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2004-08-18   text and data added, srw 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.510(3)
_cell_length_b                   15.122(6)
_cell_length_c                   21.737(9)
_cell_measurement_reflns_used    930
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.80
_cell_measurement_theta_min      2.31
_cell_volume                     2468.6(17)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.10 (Bruker, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL V6.10 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.10 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  g84ba
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21282
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_time  306
_diffrn_standards_number         240
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_correction_T_min  0.5552
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1072
_exptl_crystal_id                g84ba
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 0 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                3396
_reflns_number_total             5012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja050592rsi20050203_080552.cif
_cod_data_source_block           g84ba
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4111726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.2433(5) 0.7401(2) 0.15322(15) 0.0447(11) Uani 1 1 d .
H1 H 0.2124 0.6762 0.1483 0.054 Uiso 1 1 calc R
C2 C 0.3234(5) 0.7470(2) 0.21995(15) 0.0447(10) Uani 1 1 d .
H2A H 0.2478 0.7108 0.2475 0.054 Uiso 1 1 calc R
H2B H 0.4425 0.7189 0.2191 0.054 Uiso 1 1 calc R
C3 C 0.3440(5) 0.8366(2) 0.24925(17) 0.0403(10) Uani 1 1 d .
H3 H 0.4119 0.8788 0.2270 0.048 Uiso 1 1 calc R
C4 C 0.2773(5) 0.8633(2) 0.30323(15) 0.0393(9) Uani 1 1 d .
C5 C 0.3116(5) 0.9567(3) 0.32604(15) 0.0461(9) Uani 1 1 d .
H5A H 0.4114 0.9825 0.3022 0.055 Uiso 1 1 calc R
H5B H 0.3487 0.9541 0.3697 0.055 Uiso 1 1 calc R
C6 C 0.1481(5) 1.0182(3) 0.32041(17) 0.0512(11) Uani 1 1 d .
H6A H 0.0461 0.9914 0.3424 0.061 Uiso 1 1 calc R
H6B H 0.1752 1.0756 0.3402 0.061 Uiso 1 1 calc R
C7 C 0.0977(5) 1.0337(2) 0.25483(16) 0.0390(9) Uani 1 1 d .
H7 H 0.1903 1.0562 0.2295 0.047 Uiso 1 1 calc R
C8 C -0.0563(5) 1.0208(2) 0.22660(15) 0.0370(9) Uani 1 1 d .
C9 C -0.0739(4) 1.0339(3) 0.15757(15) 0.0381(9) Uani 1 1 d .
H9A H 0.0242 1.0725 0.1433 0.046 Uiso 1 1 calc R
H9B H -0.1874 1.0648 0.1490 0.046 Uiso 1 1 calc R
C10 C -0.0694(4) 0.9473(2) 0.12040(15) 0.0393(9) Uani 1 1 d .
H10A H -0.0842 0.9620 0.0763 0.047 Uiso 1 1 calc R
H10B H -0.1729 0.9108 0.1328 0.047 Uiso 1 1 calc R
C11 C 0.1018(4) 0.8905(2) 0.12757(15) 0.0322(8) Uani 1 1 d .
H11 H 0.1622 0.9141 0.1652 0.039 Uiso 1 1 calc R
C12 C 0.2373(5) 0.9036(2) 0.07492(16) 0.0365(10) Uani 1 1 d .
C13 C 0.4115(5) 0.8563(2) 0.08970(17) 0.0445(10) Uani 1 1 d .
H13A H 0.4669 0.8840 0.1263 0.053 Uiso 1 1 calc R
H13B H 0.4946 0.8630 0.0547 0.053 Uiso 1 1 calc R
C14 C 0.3808(6) 0.7582(3) 0.10226(18) 0.0503(12) Uani 1 1 d .
H14A H 0.4954 0.7307 0.1141 0.060 Uiso 1 1 calc R
H14B H 0.3401 0.7294 0.0638 0.060 Uiso 1 1 calc R
C15 C 0.0646(5) 0.7897(2) 0.14209(15) 0.0405(9) Uani 1 1 d .
C16 C -0.0397(6) 0.7437(3) 0.08957(17) 0.0589(12) Uani 1 1 d .
H16A H -0.0968 0.6901 0.1055 0.088 Uiso 1 1 calc R
H16B H 0.0426 0.7279 0.0564 0.088 Uiso 1 1 calc R
H16C H -0.1309 0.7840 0.0737 0.088 Uiso 1 1 calc R
C17 C -0.0541(5) 0.7828(2) 0.19897(16) 0.0491(10) Uani 1 1 d .
H17A H -0.0522 0.7219 0.2144 0.074 Uiso 1 1 calc R
H17B H -0.1763 0.7991 0.1881 0.074 Uiso 1 1 calc R
H17C H -0.0098 0.8229 0.2309 0.074 Uiso 1 1 calc R
C18 C 0.1747(6) 0.8811(2) 0.00917(15) 0.0477(11) Uani 1 1 d .
H18A H 0.0497 0.8984 0.0043 0.072 Uiso 1 1 calc R
H18B H 0.1867 0.8174 0.0022 0.072 Uiso 1 1 calc R
H18C H 0.2479 0.9133 -0.0207 0.072 Uiso 1 1 calc R
C19 C -0.2235(5) 0.9908(2) 0.25917(17) 0.0500(10) Uani 1 1 d .
H19A H -0.1980 0.9819 0.3030 0.075 Uiso 1 1 calc R
H19B H -0.2647 0.9350 0.2411 0.075 Uiso 1 1 calc R
H19C H -0.3163 1.0359 0.2546 0.075 Uiso 1 1 calc R
C20 C 0.1625(5) 0.8084(3) 0.34480(17) 0.0580(12) Uani 1 1 d .
H20A H 0.1536 0.7482 0.3283 0.087 Uiso 1 1 calc R
H20B H 0.0433 0.8346 0.3472 0.087 Uiso 1 1 calc R
H20C H 0.2154 0.8065 0.3860 0.087 Uiso 1 1 calc R
C21 C 0.3486(4) 1.0548(3) 0.10486(16) 0.0365(10) Uani 1 1 d .
C22 C 0.3196(5) 1.1491(2) 0.08659(15) 0.0336(9) Uani 1 1 d .
C23 C 0.2279(4) 1.1717(2) 0.03331(17) 0.0398(8) Uani 1 1 d .
H23 H 0.1857 1.1264 0.0068 0.048 Uiso 1 1 calc R
C24 C 0.1973(5) 1.2593(2) 0.01829(14) 0.0415(9) Uani 1 1 d .
H24 H 0.1358 1.2743 -0.0184 0.050 Uiso 1 1 calc R
C25 C 0.2578(4) 1.3248(2) 0.05765(15) 0.0366(9) Uani 1 1 d .
C26 C 0.3485(4) 1.3037(2) 0.11123(16) 0.0387(10) Uani 1 1 d .
H26 H 0.3887 1.3491 0.1380 0.046 Uiso 1 1 calc R
C27 C 0.3798(4) 1.2159(2) 0.12526(16) 0.0381(9) Uani 1 1 d .
H27 H 0.4430 1.2011 0.1617 0.046 Uiso 1 1 calc R
I1 I 0.20615(4) 1.458032(17) 0.036210(12) 0.05453(9) Uani 1 1 d .
O1 O 0.2642(3) 1.00084(15) 0.06633(9) 0.0376(6) Uani 1 1 d .
O2 O 0.4338(3) 1.03311(19) 0.15005(10) 0.0429(6) 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 0.0016 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0400
0.00 1.00 -1.00 0.0400
0.00 -1.00 -1.00 0.0400
0.00 1.00 1.00 0.0400
-1.00 0.00 0.00 0.2600
1.00 0.00 0.00 0.2600
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C14 C1 C15 112.4(3)
C14 C1 C2 113.3(3)
C15 C1 C2 116.2(3)
C14 C1 H1 104.5
C15 C1 H1 104.5
C2 C1 H1 104.5
C3 C2 C1 119.2(3)
C3 C2 H2A 107.5
C1 C2 H2A 107.5
C3 C2 H2B 107.5
C1 C2 H2B 107.5
H2A C2 H2B 107.0
C4 C3 C2 127.2(4)
C4 C3 H3 116.4
C2 C3 H3 116.4
C3 C4 C20 125.1(3)
C3 C4 C5 120.3(3)
C20 C4 C5 114.6(3)
C4 C5 C6 113.5(3)
C4 C5 H5A 108.9
C6 C5 H5A 108.9
C4 C5 H5B 108.9
C6 C5 H5B 108.9
H5A C5 H5B 107.7
C7 C6 C5 111.8(3)
C7 C6 H6A 109.3
C5 C6 H6A 109.3
C7 C6 H6B 109.3
C5 C6 H6B 109.3
H6A C6 H6B 107.9
C8 C7 C6 129.9(3)
C8 C7 H7 115.1
C6 C7 H7 115.1
C7 C8 C19 123.6(3)
C7 C8 C9 121.0(3)
C19 C8 C9 115.5(3)
C8 C9 C10 114.0(3)
C8 C9 H9A 108.8
C10 C9 H9A 108.8
C8 C9 H9B 108.8
C10 C9 H9B 108.8
H9A C9 H9B 107.7
C9 C10 C11 115.8(3)
C9 C10 H10A 108.3
C11 C10 H10A 108.3
C9 C10 H10B 108.3
C11 C10 H10B 108.3
H10A C10 H10B 107.4
C12 C11 C10 113.6(3)
C12 C11 C15 112.9(3)
C10 C11 C15 114.0(3)
C12 C11 H11 105.1
C10 C11 H11 105.1
C15 C11 H11 105.1
O1 C12 C13 111.8(3)
O1 C12 C18 98.2(3)
C13 C12 C18 110.7(3)
O1 C12 C11 107.9(3)
C13 C12 C11 110.4(3)
C18 C12 C11 117.2(3)
C12 C13 C14 111.4(3)
C12 C13 H13A 109.4
C14 C13 H13A 109.4
C12 C13 H13B 109.4
C14 C13 H13B 109.4
H13A C13 H13B 108.0
C13 C14 C1 113.7(3)
C13 C14 H14A 108.8
C1 C14 H14A 108.8
C13 C14 H14B 108.8
C1 C14 H14B 108.8
H14A C14 H14B 107.7
C17 C15 C16 105.7(3)
C17 C15 C1 110.1(3)
C16 C15 C1 109.5(3)
C17 C15 C11 109.3(3)
C16 C15 C11 112.1(3)
C1 C15 C11 110.1(3)
C15 C16 H16A 109.5
C15 C16 H16B 109.5
H16A C16 H16B 109.5
C15 C16 H16C 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
C15 C17 H17A 109.5
C15 C17 H17B 109.5
H17A C17 H17B 109.5
C15 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
C12 C18 H18A 109.5
C12 C18 H18B 109.5
H18A C18 H18B 109.5
C12 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
C8 C19 H19A 109.5
C8 C19 H19B 109.5
H19A C19 H19B 109.5
C8 C19 H19C 109.5
H19A C19 H19C 109.5
H19B C19 H19C 109.5
C4 C20 H20A 109.5
C4 C20 H20B 109.5
H20A C20 H20B 109.5
C4 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
O2 C21 O1 126.4(4)
O2 C21 C22 123.2(4)
O1 C21 C22 110.4(3)
C27 C22 C23 119.0(3)
C27 C22 C21 119.0(3)
C23 C22 C21 121.9(3)
C24 C23 C22 121.0(3)
C24 C23 H23 119.5
C22 C23 H23 119.5
C23 C24 C25 119.0(3)
C23 C24 H24 120.5
C25 C24 H24 120.5
C24 C25 C26 121.0(3)
C24 C25 I1 119.2(2)
C26 C25 I1 119.9(3)
C27 C26 C25 119.4(3)
C27 C26 H26 120.3
C25 C26 H26 120.3
C26 C27 C22 120.6(3)
C26 C27 H27 119.7
C22 C27 H27 119.7
C21 O1 C12 126.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C14 1.539(5)
C1 C15 1.556(5)
C1 C2 1.574(4)
C1 H1 1.0000
C2 C3 1.505(5)
C2 H2A 0.9900
C2 H2B 0.9900
C3 C4 1.339(5)
C3 H3 0.9500
C4 C20 1.500(5)
C4 C5 1.519(5)
C5 C6 1.546(5)
C5 H5A 0.9900
C5 H5B 0.9900
C6 C7 1.493(5)
C6 H6A 0.9900
C6 H6B 0.9900
C7 C8 1.324(4)
C7 H7 0.9500
C8 C19 1.511(5)
C8 C9 1.519(4)
C9 C10 1.539(5)
C9 H9A 0.9900
C9 H9B 0.9900
C10 C11 1.554(5)
C10 H10A 0.9900
C10 H10B 0.9900
C11 C12 1.545(5)
C11 C15 1.581(5)
C11 H11 1.0000
C12 O1 1.495(4)
C12 C13 1.525(5)
C12 C18 1.543(5)
C13 C14 1.527(5)
C13 H13A 0.9900
C13 H13B 0.9900
C14 H14A 0.9900
C14 H14B 0.9900
C15 C17 1.528(5)
C15 C16 1.550(5)
C16 H16A 0.9800
C16 H16B 0.9800
C16 H16C 0.9800
C17 H17A 0.9800
C17 H17B 0.9800
C17 H17C 0.9800
C18 H18A 0.9800
C18 H18B 0.9800
C18 H18C 0.9800
C19 H19A 0.9800
C19 H19B 0.9800
C19 H19C 0.9800
C20 H20A 0.9800
C20 H20B 0.9800
C20 H20C 0.9800
C21 O2 1.217(4)
C21 O1 1.330(4)
C21 C22 1.496(5)
C22 C27 1.390(5)
C22 C23 1.390(5)
C23 C24 1.383(4)
C23 H23 0.9500
C24 C25 1.386(4)
C24 H24 0.9500
C25 C26 1.387(4)
C25 I1 2.103(3)
C26 C27 1.382(5)
C26 H26 0.9500
C27 H27 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
C14 C1 C2 C3 81.6(4)
C15 C1 C2 C3 -50.7(5)
C1 C2 C3 C4 124.0(4)
C2 C3 C4 C20 -1.8(6)
C2 C3 C4 C5 179.9(3)
C3 C4 C5 C6 105.3(4)
C20 C4 C5 C6 -73.2(4)
C4 C5 C6 C7 -65.2(4)
C5 C6 C7 C8 124.6(4)
C6 C7 C8 C19 3.8(6)
C6 C7 C8 C9 -174.7(3)
C7 C8 C9 C10 100.3(4)
C19 C8 C9 C10 -78.4(4)
C8 C9 C10 C11 -59.3(4)
C9 C10 C11 C12 -98.4(3)
C9 C10 C11 C15 130.5(3)
C10 C11 C12 O1 49.4(4)
C15 C11 C12 O1 -178.9(3)
C10 C11 C12 C13 171.9(3)
C15 C11 C12 C13 -56.4(4)
C10 C11 C12 C18 -60.1(4)
C15 C11 C12 C18 71.5(4)
O1 C12 C13 C14 176.5(3)
C18 C12 C13 C14 -75.1(4)
C11 C12 C13 C14 56.3(4)
C12 C13 C14 C1 -55.1(4)
C15 C1 C14 C13 52.1(4)
C2 C1 C14 C13 -82.1(4)
C14 C1 C15 C17 -170.1(3)
C2 C1 C15 C17 -37.3(4)
C14 C1 C15 C16 74.1(4)
C2 C1 C15 C16 -153.1(3)
C14 C1 C15 C11 -49.5(4)
C2 C1 C15 C11 83.3(4)
C12 C11 C15 C17 173.8(3)
C10 C11 C15 C17 -54.7(4)
C12 C11 C15 C16 -69.4(4)
C10 C11 C15 C16 62.1(4)
C12 C11 C15 C1 52.7(4)
C10 C11 C15 C1 -175.8(3)
O2 C21 C22 C27 -5.4(5)
O1 C21 C22 C27 172.5(3)
O2 C21 C22 C23 177.3(3)
O1 C21 C22 C23 -4.8(4)
C27 C22 C23 C24 0.5(5)
C21 C22 C23 C24 177.8(3)
C22 C23 C24 C25 -0.8(5)
C23 C24 C25 C26 0.3(5)
C23 C24 C25 I1 -178.5(3)
C24 C25 C26 C27 0.4(5)
I1 C25 C26 C27 179.2(3)
C25 C26 C27 C22 -0.7(5)
C23 C22 C27 C26 0.3(5)
C21 C22 C27 C26 -177.1(3)
O2 C21 O1 C12 8.2(5)
C22 C21 O1 C12 -169.6(3)
C13 C12 O1 C21 -51.0(4)
C18 C12 O1 C21 -167.2(3)
C11 C12 O1 C21 70.7(4)
