#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/01/2210120.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_2210120
loop_
_publ_author_name
'Sundar, T. V.'
'Parthasarathi, V.'
'Narang, Gaurav'
'Bansal, Ranju'
'Sridhar, B.'
_publ_section_title
;Dimethyl
 4-(4-isopropylcarbonyloxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_coeditor_code           BT2167
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4001
_journal_page_last               o4003
_journal_paper_doi               10.1107/S160053680603217X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H25 N O6'
_chemical_formula_moiety         'C21 H25 N O6'
_chemical_formula_sum            'C21 H25 N O6'
_chemical_formula_weight         387.42
_chemical_melting_point          491(2)
_chemical_name_systematic
;
Dimethyl 4-(4-isopropylcarbonyloxyphenyl)-2,6-dimethyl-
1,4-dihydropyridine-3,5-dicarboxylate
;
_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                103.0200(10)
_cell_angle_beta                 95.9710(10)
_cell_angle_gamma                95.5060(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4488(4)
_cell_length_b                   10.5809(5)
_cell_length_c                   11.5520(6)
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      55.988
_cell_measurement_theta_min      4.719
_cell_volume                     993.07(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9621
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.073P)²+0.3133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                3155
_reflns_number_total             3487
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2167.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '489-493' was changed to '491(2)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '489-493' was changed to '491(2)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210120
_cod_database_fobs_code          2210120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.14404(19) 0.77105(18) -0.10988(15) 0.0793(5) Uani d . 1 . .
O O2 0.35980(17) 0.66686(14) -0.13014(12) 0.0629(4) Uani d . 1 . .
O O3 0.90726(16) 0.90870(16) 0.25243(16) 0.0750(5) Uani d . 1 . .
O O4 0.80889(15) 0.71504(13) 0.13402(13) 0.0590(4) Uani d . 1 . .
N N1 0.43659(18) 1.01299(14) 0.20388(14) 0.0498(4) Uani d . 1 . .
H H1 0.4022 1.0765 0.2513 0.060 Uiso calc R 1 . .
C C2 0.3372(2) 0.94644(17) 0.10167(16) 0.0458(4) Uani d . 1 . .
C C3 0.36925(19) 0.82796(16) 0.04414(15) 0.0421(4) Uani d . 1 . .
C C4 0.49947(19) 0.76271(15) 0.10192(15) 0.0401(4) Uani d . 1 . .
H H4 0.5491 0.7099 0.0378 0.048 Uiso calc R 1 . .
C C5 0.62807(19) 0.86555(16) 0.17905(15) 0.0417(4) Uani d . 1 . .
C C6 0.5881(2) 0.98287(16) 0.23386(16) 0.0450(4) Uani d . 1 . .
C C7 0.42341(18) 0.67100(15) 0.17155(15) 0.0408(4) Uani d . 1 . .
C C8 0.4208(2) 0.70763(18) 0.29396(17) 0.0523(4) Uani d . 1 . .
H H8 0.4693 0.7899 0.3366 0.063 Uiso calc R 1 . .
C C9 0.3469(3) 0.62361(19) 0.35427(18) 0.0584(5) Uani d . 1 . .
H H9 0.3469 0.6490 0.4368 0.070 Uiso calc R 1 . .
C C10 0.2744(2) 0.50364(17) 0.29140(18) 0.0515(5) Uani d . 1 . .
C C11 0.2732(2) 0.46403(17) 0.16999(18) 0.0536(5) Uani d . 1 . .
H H11 0.2224 0.3822 0.1281 0.064 Uiso calc R 1 . .
C C12 0.3486(2) 0.54734(16) 0.11067(17) 0.0485(4) Uani d . 1 . .
H H12 0.3494 0.5203 0.0284 0.058 Uiso calc R 1 . .
C C13 0.2054(2) 1.0210(2) 0.0668(2) 0.0612(5) Uani d . 1 . .
H H13A 0.1228 1.0162 0.1173 0.092 Uiso calc R 1 . .
H H13B 0.1613 0.9838 -0.0153 0.092 Uiso calc R 1 . .
H H13C 0.2475 1.1107 0.0758 0.092 Uiso calc R 1 . .
C C14 0.2769(2) 0.75651(18) -0.07060(16) 0.0492(4) Uani d . 1 . .
C C15 0.2833(3) 0.5822(2) -0.24076(19) 0.0703(6) Uani d . 1 . .
H H15A 0.3196 0.6130 -0.3067 0.105 Uiso calc R 1 . .
H H15B 0.1692 0.5816 -0.2445 0.105 Uiso calc R 1 . .
H H15C 0.3098 0.4951 -0.2452 0.105 Uiso calc R 1 . .
C C16 0.6904(3) 1.08884(19) 0.3264(2) 0.0613(5) Uani d . 1 . .
H H16A 0.6236 1.1479 0.3672 0.092 Uiso calc R 1 . .
H H16B 0.7641 1.1356 0.2884 0.092 Uiso calc R 1 . .
H H16C 0.7491 1.0512 0.3830 0.092 Uiso calc R 1 . .
C C17 0.7936(2) 0.83660(18) 0.19505(16) 0.0470(4) Uani d . 1 . .
C C18 0.9701(2) 0.6807(3) 0.1366(2) 0.0725(6) Uani d . 1 . .
H H18A 1.0173 0.6930 0.2182 0.109 Uiso calc R 1 . .
H H18B 1.0328 0.7355 0.0979 0.109 Uiso calc R 1 . .
H H18C 0.9677 0.5909 0.0952 0.109 Uiso calc R 1 . .
O O5 0.18894(17) 0.42401(13) 0.35286(14) 0.0655(4) Uani d . 1 A .
O O6 0.36683(18) 0.28097(14) 0.33147(16) 0.0707(4) Uani d . 1 A .
C C19 0.2437(2) 0.31111(18) 0.36385(18) 0.0537(5) Uani d D 1 . .
C C20A 0.1248(3) 0.2287(2) 0.4131(2) 0.0522(8) Uani d PD 0.842(7) A 1
H H20A 0.0379 0.1919 0.3475 0.063 Uiso calc PR 0.842(7) A 1
C C20B 0.2041(13) 0.2663(9) 0.4790(10) 0.061(5) Uani d PD 0.158(7) A 2
H H20B 0.2901 0.3034 0.5451 0.073 Uiso calc PR 0.158(7) A 2
C C21 0.1959(3) 0.1145(2) 0.4454(3) 0.0803(7) Uani d D 1 . .
H H21A 0.2419 0.0677 0.3784 0.121 Uiso calc PR 0.842(7) A 1
H H21B 0.1134 0.0573 0.4655 0.121 Uiso calc PR 0.842(7) A 1
H H21C 0.2777 0.1454 0.5128 0.121 Uiso calc PR 0.842(7) A 1
H H21D 0.2952 0.0903 0.4190 0.121 Uiso calc PR 0.158(7) A 2
H H21E 0.1094 0.0785 0.3822 0.121 Uiso calc PR 0.158(7) A 2
H H21F 0.1780 0.0812 0.5143 0.121 Uiso calc PR 0.158(7) A 2
C C22 0.0487(4) 0.3085(3) 0.5131(3) 0.1017(10) Uani d D 1 . .
H H22A 0.0053 0.3795 0.4870 0.153 Uiso calc PR 0.842(7) A 1
H H22B 0.1281 0.3426 0.5816 0.153 Uiso calc PR 0.842(7) A 1
H H22C -0.0358 0.2541 0.5343 0.153 Uiso calc PR 0.842(7) A 1
H H22D 0.0553 0.4020 0.5283 0.153 Uiso calc PR 0.158(7) A 2
H H22E 0.0262 0.2810 0.5841 0.153 Uiso calc PR 0.158(7) A 2
H H22F -0.0356 0.2698 0.4489 0.153 Uiso calc PR 0.158(7) A 2
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'
N N 0.0061 0.0033 '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_publ_flag
C14 O2 C15 118.33(16) ?
C17 O4 C18 115.80(16) ?
C6 N1 C2 123.25(14) yes
C6 N1 H1 118.4 ?
C2 N1 H1 118.4 ?
C3 C2 N1 118.79(15) yes
C3 C2 C13 127.85(17) ?
N1 C2 C13 113.34(16) ?
C2 C3 C14 121.69(15) ?
C2 C3 C4 119.48(15) yes
C14 C3 C4 118.77(14) ?
C5 C4 C3 110.06(13) yes
C5 C4 C7 112.93(13) ?
C3 C4 C7 109.58(13) ?
C5 C4 H4 108.0 ?
C3 C4 H4 108.0 ?
C7 C4 H4 108.0 ?
C6 C5 C17 120.60(16) ?
C6 C5 C4 119.53(14) yes
C17 C5 C4 119.87(14) ?
C5 C6 N1 118.76(15) yes
C5 C6 C16 127.62(16) ?
N1 C6 C16 113.62(15) ?
C8 C7 C12 117.76(16) ?
C8 C7 C4 122.38(15) ?
C12 C7 C4 119.82(15) ?
C7 C8 C9 121.10(17) ?
C7 C8 H8 119.4 ?
C9 C8 H8 119.4 ?
C10 C9 C8 119.36(18) ?
C10 C9 H9 120.3 ?
C8 C9 H9 120.3 ?
C9 C10 C11 121.36(17) ?
C9 C10 O5 118.38(18) ?
C11 C10 O5 120.08(17) ?
C10 C11 C12 119.04(17) ?
C10 C11 H11 120.5 ?
C12 C11 H11 120.5 ?
C11 C12 C7 121.37(17) ?
C11 C12 H12 119.3 ?
C7 C12 H12 119.3 ?
C2 C13 H13A 109.5 ?
C2 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C2 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
O1 C14 O2 121.92(18) ?
O1 C14 C3 127.19(18) ?
O2 C14 C3 110.88(15) ?
O2 C15 H15A 109.5 ?
O2 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
O2 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C6 C16 H16A 109.5 ?
C6 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C6 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
O3 C17 O4 121.37(16) ?
O3 C17 C5 126.99(17) ?
O4 C17 C5 111.63(15) ?
O4 C18 H18A 109.5 ?
O4 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
O4 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C19 O5 C10 118.47(14) ?
O6 C19 O5 122.45(17) ?
O6 C19 C20A 126.17(18) ?
O5 C19 C20A 111.25(16) ?
O6 C19 C20B 114.0(4) ?
O5 C19 C20B 114.5(3) ?
C20A C19 C20B 35.8(4) ?
C21 C20A C19 111.47(19) ?
C21 C20A C22 113.4(2) ?
C19 C20A C22 112.6(2) ?
C21 C20A H20A 106.3 ?
C19 C20A H20A 106.3 ?
C22 C20A H20A 106.3 ?
C22 C20B C21 111.4(6) ?
C22 C20B C19 110.3(6) ?
C21 C20B C19 105.4(6) ?
C22 C20B H20B 109.9 ?
C21 C20B H20B 109.9 ?
C19 C20B H20B 109.9 ?
C20A C21 C20B 35.9(4) ?
C20A C21 H21A 109.5 ?
C20B C21 H21A 122.9 ?
C20A C21 H21B 109.5 ?
C20B C21 H21B 123.4 ?
H21A C21 H21B 109.5 ?
C20A C21 H21C 109.5 ?
C20B C21 H21C 73.6 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C20A C21 H21D 120.7 ?
C20B C21 H21D 109.5 ?
H21A C21 H21D 36.6 ?
H21B C21 H21D 125.8 ?
H21C C21 H21D 73.0 ?
C20A C21 H21E 73.7 ?
C20B C21 H21E 109.5 ?
H21A C21 H21E 72.9 ?
H21B C21 H21E 65.2 ?
H21C C21 H21E 174.6 ?
H21D C21 H21E 109.5 ?
C20A C21 H21F 125.5 ?
C20B C21 H21F 109.5 ?
H21A C21 H21F 123.7 ?
H21B C21 H21F 44.3 ?
H21C C21 H21F 65.2 ?
H21D C21 H21F 109.5 ?
H21E C21 H21F 109.5 ?
C20B C22 C20A 36.7(5) ?
C20B C22 H22A 121.4 ?
C20A C22 H22A 109.5 ?
C20B C22 H22B 72.8 ?
C20A C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C20B C22 H22C 125.1 ?
C20A C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C20B C22 H22D 109.5 ?
C20A C22 H22D 122.2 ?
H22A C22 H22D 35.9 ?
H22B C22 H22D 73.6 ?
H22C C22 H22D 124.0 ?
C20B C22 H22E 109.5 ?
C20A C22 H22E 124.4 ?
H22A C22 H22E 124.8 ?
H22B C22 H22E 65.3 ?
H22C C22 H22E 44.2 ?
H22D C22 H22E 109.5 ?
C20B C22 H22F 109.5 ?
C20A C22 H22F 72.8 ?
H22A C22 H22F 73.6 ?
H22B C22 H22F 174.8 ?
H22C C22 H22F 65.3 ?
H22D C22 H22F 109.5 ?
H22E C22 H22F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C14 1.203(2) ?
O2 C14 1.341(2) ?
O2 C15 1.434(2) ?
O3 C17 1.201(2) ?
O4 C17 1.345(2) ?
O4 C18 1.442(2) ?
N1 C6 1.377(2) yes
N1 C2 1.379(2) yes
N1 H1 0.8600 ?
C2 C3 1.347(2) yes
C2 C13 1.498(2) ?
C3 C14 1.469(2) ?
C3 C4 1.528(2) yes
C4 C5 1.514(2) yes
C4 C7 1.530(2) ?
C4 H4 0.9800 ?
C5 C6 1.352(2) yes
C5 C17 1.462(2) ?
C6 C16 1.493(3) ?
C7 C8 1.383(2) ?
C7 C12 1.393(2) ?
C8 C9 1.389(3) ?
C8 H8 0.9300 ?
C9 C10 1.363(3) ?
C9 H9 0.9300 ?
C10 C11 1.369(3) ?
C10 O5 1.412(2) ?
C11 C12 1.381(3) ?
C11 H11 0.9300 ?
C12 H12 0.9300 ?
C13 H13A 0.9600 ?
C13 H13B 0.9600 ?
C13 H13C 0.9600 ?
C15 H15A 0.9600 ?
C15 H15B 0.9600 ?
C15 H15C 0.9600 ?
C16 H16A 0.9600 ?
C16 H16B 0.9600 ?
C16 H16C 0.9600 ?
C18 H18A 0.9600 ?
C18 H18B 0.9600 ?
C18 H18C 0.9600 ?
O5 C19 1.349(2) ?
O6 C19 1.190(2) ?
C19 C20A 1.505(3) ?
C19 C20B 1.566(8) ?
C20A C21 1.503(3) ?
C20A C22 1.510(3) ?
C20A H20A 0.9800 ?
C20B C22 1.490(8) ?
C20B C21 1.558(8) ?
C20B H20B 0.9800 ?
C21 H21A 0.9600 ?
C21 H21B 0.9600 ?
C21 H21C 0.9600 ?
C21 H21D 0.9600 ?
C21 H21E 0.9600 ?
C21 H21F 0.9600 ?
C22 H22A 0.9600 ?
C22 H22B 0.9600 ?
C22 H22C 0.9600 ?
C22 H22D 0.9600 ?
C22 H22E 0.9600 ?
C22 H22F 0.9600 ?
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
N1 H1 O6 1_565 0.86 2.22 3.030(2) 157.8 yes
C4 H4 O2 . 0.98 2.31 2.738(2) 105.2 yes
C4 H4 O4 . 0.98 2.35 2.7132(19) 101.3 yes
C13 H13B O1 . 0.96 2.25 2.917(3) 125.5 yes
C15 H15B O1 . 0.96 2.29 2.669(3) 102.9 yes
C16 H16C O3 . 0.96 2.47 2.826(3) 101.5 yes
C22 H22A O5 . 0.96 2.39 2.743(3) 101.1 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
C6 N1 C2 C3 17.5(3)
C6 N1 C2 C13 -160.90(17)
N1 C2 C3 C14 -174.74(15)
C13 C2 C3 C14 3.4(3)
N1 C2 C3 C4 8.2(2)
C13 C2 C3 C4 -173.66(17)
C2 C3 C4 C5 -30.3(2)
C14 C3 C4 C5 152.55(15)
C2 C3 C4 C7 94.45(18)
C14 C3 C4 C7 -82.69(18)
C3 C4 C5 C6 31.0(2)
C7 C4 C5 C6 -91.79(18)
C3 C4 C5 C17 -149.87(15)
C7 C4 C5 C17 87.32(18)
C17 C5 C6 N1 171.22(15)
C4 C5 C6 N1 -9.7(2)
C17 C5 C6 C16 -8.7(3)
C4 C5 C6 C16 170.40(17)
C2 N1 C6 C5 -16.8(3)
C2 N1 C6 C16 163.12(17)
C5 C4 C7 C8 25.2(2)
C3 C4 C7 C8 -97.93(18)
C5 C4 C7 C12 -157.13(15)
C3 C4 C7 C12 79.79(18)
C12 C7 C8 C9 0.4(3)
C4 C7 C8 C9 178.18(16)
C7 C8 C9 C10 -0.7(3)
C8 C9 C10 C11 0.2(3)
C8 C9 C10 O5 -174.96(17)
C9 C10 C11 C12 0.6(3)
O5 C10 C11 C12 175.68(16)
C10 C11 C12 C7 -0.9(3)
C8 C7 C12 C11 0.4(3)
C4 C7 C12 C11 -177.42(15)
C15 O2 C14 O1 -3.2(3)
C15 O2 C14 C3 176.03(16)
C2 C3 C14 O1 -22.0(3)
C4 C3 C14 O1 155.0(2)
C2 C3 C14 O2 158.77(16)
C4 C3 C14 O2 -24.2(2)
C18 O4 C17 O3 -3.5(3)
C18 O4 C17 C5 175.36(16)
C6 C5 C17 O3 -1.6(3)
C4 C5 C17 O3 179.31(18)
C6 C5 C17 O4 179.64(15)
C4 C5 C17 O4 0.5(2)
C9 C10 O5 C19 -114.7(2)
C11 C10 O5 C19 70.1(2)
C10 O5 C19 O6 5.5(3)
C10 O5 C19 C20A -170.61(19)
C10 O5 C19 C20B 150.6(5)
O6 C19 C20A C21 13.8(4)
O5 C19 C20A C21 -170.2(2)
C20B C19 C20A C21 -67.5(5)
O6 C19 C20A C22 142.6(3)
O5 C19 C20A C22 -41.4(3)
C20B C19 C20A C22 61.3(5)
O6 C19 C20B C22 179.8(5)
O5 C19 C20B C22 31.7(9)
C20A C19 C20B C22 -61.1(7)
O6 C19 C20B C21 -59.8(8)
O5 C19 C20B C21 152.1(4)
C20A C19 C20B C21 59.3(6)
C19 C20A C21 C20B 67.7(5)
C22 C20A C21 C20B -60.6(5)
C22 C20B C21 C20A 60.5(7)
C19 C20B C21 C20A -59.2(6)
C21 C20B C22 C20A -58.2(6)
C19 C20B C22 C20A 58.6(6)
C21 C20A C22 C20B 63.4(5)
C19 C20A C22 C20B -64.4(5)
