#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/21/2222107.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_2222107
loop_
_publ_author_name
'Lakshminarayana, B. N.'
'Shashidhara Prasad, J.'
'Gnanendra, C. R.'
'Sridhar, M. A.'
'Chenne Gowda, D.'
_publ_section_title
;
 1-(2-Chloroacetyl)-3-methyl-2,6-bis(3,4,5-trimethoxyphenyl)piperidine-4-one
;
_journal_coeditor_code           NC2143
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1237
_journal_paper_doi               10.1107/S1600536809015864
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H32 Cl N O8'
_chemical_formula_moiety         'C26 H32 Cl N O8'
_chemical_formula_sum            'C26 H32 Cl N O8'
_chemical_formula_weight         521.98
_chemical_name_systematic
;
1-(2-Chloroacetyl)-3-methyl-2,6-bis(3,4,5-trimethoxyphenyl)piperidine-4-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8720(8)
_cell_length_b                   16.5110(11)
_cell_length_c                   22.8120(16)
_cell_measurement_reflns_used    8214
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.94
_cell_volume                     5224.9(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'XPRESS (MacScience, 2002)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'MacScience DIPLabo 32001'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0616
_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)+(0.0931P)²+2.926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                3146
_reflns_number_total             4464
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nc2143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2222107
_cod_database_fobs_code          2222107
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cl Cl12 0.14569(9) -0.00580(6) 0.36264(6) 0.1014(5) Uani . . 1.000
O O7 0.0245(3) -0.4484(3) 0.28056(17) 0.1467(19) Uani . . 1.000
O O10 0.07651(19) -0.14395(16) 0.42507(10) 0.0742(9) Uani . . 1.000
O O19 0.49642(15) -0.28235(15) 0.40351(9) 0.0623(8) Uani . . 1.000
O O21 0.57332(13) -0.19912(15) 0.31391(9) 0.0584(8) Uani . . 1.000
O O23 0.46432(15) -0.15115(15) 0.22323(9) 0.0595(8) Uani . . 1.000
O O31 0.27178(17) -0.31372(15) 0.56956(9) 0.0649(8) Uani . . 1.000
O O33 0.26328(19) -0.47563(15) 0.57353(9) 0.0725(9) Uani . . 1.000
O O35 0.1596(2) -0.55902(15) 0.49519(11) 0.0847(10) Uani . . 1.000
N N1 0.12281(16) -0.24570(15) 0.36489(10) 0.0473(8) Uani . . 1.000
C C2 0.0590(2) -0.3025(2) 0.39713(13) 0.0524(10) Uani . . 1.000
C C3 -0.0007(3) -0.3497(2) 0.35294(16) 0.0690(14) Uani . . 1.000
C C4 0.0569(3) -0.3931(2) 0.30853(16) 0.0760(16) Uani . . 1.000
C C5 0.1608(3) -0.3656(2) 0.30122(14) 0.0603(11) Uani . . 1.000
C C6 0.1732(2) -0.27421(18) 0.31092(12) 0.0476(10) Uani . . 1.000
C C8 0.2024(4) -0.3910(3) 0.24254(19) 0.0953(19) Uani . . 1.000
C C9 0.1181(2) -0.1667(2) 0.38063(14) 0.0537(11) Uani . . 1.000
C C11 0.1658(3) -0.10579(19) 0.34041(16) 0.0613(12) Uani . . 1.000
C C13 0.2804(2) -0.25428(18) 0.31204(12) 0.0447(9) Uani . . 1.000
C C14 0.3213(2) -0.21277(19) 0.26566(12) 0.0488(10) Uani . . 1.000
C C15 0.4183(2) -0.19340(19) 0.26646(12) 0.0485(10) Uani . . 1.000
C C16 0.4755(2) -0.21760(19) 0.31333(13) 0.0497(10) Uani . . 1.000
C C17 0.4349(2) -0.26141(19) 0.35897(12) 0.0482(10) Uani . . 1.000
C C18 0.3374(2) -0.27934(18) 0.35895(12) 0.0466(9) Uani . . 1.000
C C20 0.4600(3) -0.3312(2) 0.44945(14) 0.0661(11) Uani . . 1.000
C C22 0.5942(2) -0.1200(2) 0.33503(18) 0.0742(14) Uani . . 1.000
C C24 0.4061(3) -0.1076(2) 0.18305(15) 0.0661(11) Uani . . 1.000
C C25 0.1140(2) -0.3524(2) 0.44265(13) 0.0507(10) Uani . . 1.000
C C26 0.1100(2) -0.4354(2) 0.44530(14) 0.0576(11) Uani . . 1.000
C C27 0.1605(3) -0.4770(2) 0.48873(14) 0.0593(11) Uani . . 1.000
C C28 0.2159(2) -0.4349(2) 0.52945(12) 0.0551(11) Uani . . 1.000
C C29 0.2184(2) -0.3514(2) 0.52730(12) 0.0520(10) Uani . . 1.000
C C30 0.1675(2) -0.3100(2) 0.48416(13) 0.0521(10) Uani . . 1.000
C C32 0.2524(3) -0.2308(2) 0.58099(17) 0.0713(12) Uani . . 1.000
C C34 0.3539(3) -0.5089(3) 0.55613(19) 0.0890(17) Uani . . 1.000
C C36 0.1045(4) -0.6052(2) 0.4561(2) 0.0960(18) Uani . . 1.000
H H2 0.01350 -0.26880 0.41910 0.0630 Uiso calc R 1.000
H H3A -0.04010 -0.38860 0.37390 0.0830 Uiso calc R 1.000
H H3B -0.04380 -0.31240 0.33310 0.0830 Uiso calc R 1.000
H H5 0.19860 -0.39300 0.33160 0.0720 Uiso calc R 1.000
H H6 0.14450 -0.24620 0.27730 0.0570 Uiso calc R 1.000
H H8A 0.18970 -0.44750 0.23610 0.1420 Uiso calc R 1.000
H H8B 0.27080 -0.38190 0.24250 0.1420 Uiso calc R 1.000
H H8C 0.17310 -0.35970 0.21190 0.1420 Uiso calc R 1.000
H H11A 0.14120 -0.11290 0.30100 0.0740 Uiso calc R 1.000
H H11B 0.23470 -0.11600 0.33950 0.0740 Uiso calc R 1.000
H H14 0.28350 -0.19780 0.23380 0.0590 Uiso calc R 1.000
H H18 0.31020 -0.30790 0.39000 0.0560 Uiso calc R 1.000
H H20A 0.40750 -0.30360 0.46830 0.0990 Uiso calc R 1.000
H H20B 0.51010 -0.34130 0.47750 0.0990 Uiso calc R 1.000
H H20C 0.43750 -0.38170 0.43370 0.0990 Uiso calc R 1.000
H H22A 0.56350 -0.08060 0.31040 0.1120 Uiso calc R 1.000
H H22B 0.66270 -0.11150 0.33460 0.1120 Uiso calc R 1.000
H H22C 0.57060 -0.11460 0.37440 0.1120 Uiso calc R 1.000
H H24A 0.37270 -0.14500 0.15800 0.0990 Uiso calc R 1.000
H H24B 0.44600 -0.07280 0.15970 0.0990 Uiso calc R 1.000
H H24C 0.36010 -0.07550 0.20420 0.0990 Uiso calc R 1.000
H H26 0.07340 -0.46390 0.41810 0.0690 Uiso calc R 1.000
H H30 0.16930 -0.25370 0.48300 0.0630 Uiso calc R 1.000
H H32A 0.27190 -0.19880 0.54790 0.1070 Uiso calc R 1.000
H H32B 0.28760 -0.21390 0.61510 0.1070 Uiso calc R 1.000
H H32C 0.18460 -0.22360 0.58770 0.1070 Uiso calc R 1.000
H H34A 0.34540 -0.54120 0.52150 0.1340 Uiso calc R 1.000
H H34B 0.37900 -0.54200 0.58710 0.1340 Uiso calc R 1.000
H H34C 0.39830 -0.46570 0.54800 0.1340 Uiso calc R 1.000
H H36A 0.03760 -0.59130 0.46030 0.1440 Uiso calc R 1.000
H H36B 0.11310 -0.66170 0.46460 0.1440 Uiso calc R 1.000
H H36C 0.12490 -0.59440 0.41670 0.1440 Uiso calc R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 O19 C20 . . . 118.0(3) no
C16 O21 C22 . . . 113.8(2) no
C15 O23 C24 . . . 117.4(2) no
C29 O31 C32 . . . 117.8(3) no
C28 O33 C34 . . . 113.9(3) no
C27 O35 C36 . . . 118.5(3) no
C2 N1 C6 . . . 119.3(2) no
C2 N1 C9 . . . 116.6(2) no
C6 N1 C9 . . . 123.0(2) no
N1 C2 C3 . . . 108.7(2) no
N1 C2 C25 . . . 112.3(2) no
C3 C2 C25 . . . 116.5(3) no
C2 C3 C4 . . . 114.2(3) no
O7 C4 C3 . . . 122.1(4) no
O7 C4 C5 . . . 121.6(4) no
C3 C4 C5 . . . 116.3(3) no
C4 C5 C6 . . . 112.6(3) no
C4 C5 C8 . . . 112.0(3) no
C6 C5 C8 . . . 110.9(3) no
N1 C6 C5 . . . 112.1(2) no
N1 C6 C13 . . . 112.1(2) no
C5 C6 C13 . . . 108.9(3) no
O10 C9 N1 . . . 122.5(3) no
O10 C9 C11 . . . 120.2(3) no
N1 C9 C11 . . . 117.3(3) no
Cl12 C11 C9 . . . 112.4(3) no
C6 C13 C14 . . . 119.7(2) no
C6 C13 C18 . . . 120.2(2) no
C14 C13 C18 . . . 120.1(3) no
C13 C14 C15 . . . 120.3(3) no
O23 C15 C14 . . . 124.3(3) no
O23 C15 C16 . . . 115.8(2) no
C14 C15 C16 . . . 119.9(3) no
O21 C16 C15 . . . 120.1(3) no
O21 C16 C17 . . . 120.2(3) no
C15 C16 C17 . . . 119.7(3) no
O19 C17 C16 . . . 115.8(2) no
O19 C17 C18 . . . 123.7(3) no
C16 C17 C18 . . . 120.5(3) no
C13 C18 C17 . . . 119.4(3) no
C2 C25 C26 . . . 123.2(3) no
C2 C25 C30 . . . 117.2(3) no
C26 C25 C30 . . . 119.6(3) no
C25 C26 C27 . . . 120.2(3) no
O35 C27 C26 . . . 124.2(3) no
O35 C27 C28 . . . 115.4(3) no
C26 C27 C28 . . . 120.4(3) no
O33 C28 C27 . . . 120.5(3) no
O33 C28 C29 . . . 120.1(3) no
C27 C28 C29 . . . 119.3(3) no
O31 C29 C28 . . . 116.3(3) no
O31 C29 C30 . . . 123.4(3) no
C28 C29 C30 . . . 120.2(3) no
C25 C30 C29 . . . 120.3(3) no
N1 C2 H2 . . . 106.00 no
C3 C2 H2 . . . 106.00 no
C25 C2 H2 . . . 106.00 no
C2 C3 H3A . . . 109.00 no
C2 C3 H3B . . . 109.00 no
C4 C3 H3A . . . 109.00 no
C4 C3 H3B . . . 109.00 no
H3A C3 H3B . . . 108.00 no
C4 C5 H5 . . . 107.00 no
C6 C5 H5 . . . 107.00 no
C8 C5 H5 . . . 107.00 no
N1 C6 H6 . . . 108.00 no
C5 C6 H6 . . . 108.00 no
C13 C6 H6 . . . 108.00 no
C5 C8 H8A . . . 109.00 no
C5 C8 H8B . . . 109.00 no
C5 C8 H8C . . . 109.00 no
H8A C8 H8B . . . 109.00 no
H8A C8 H8C . . . 110.00 no
H8B C8 H8C . . . 109.00 no
Cl12 C11 H11A . . . 109.00 no
Cl12 C11 H11B . . . 109.00 no
C9 C11 H11A . . . 109.00 no
C9 C11 H11B . . . 109.00 no
H11A C11 H11B . . . 108.00 no
C13 C14 H14 . . . 120.00 no
C15 C14 H14 . . . 120.00 no
C13 C18 H18 . . . 120.00 no
C17 C18 H18 . . . 120.00 no
O19 C20 H20A . . . 109.00 no
O19 C20 H20B . . . 110.00 no
O19 C20 H20C . . . 109.00 no
H20A C20 H20B . . . 109.00 no
H20A C20 H20C . . . 109.00 no
H20B C20 H20C . . . 110.00 no
O21 C22 H22A . . . 110.00 no
O21 C22 H22B . . . 109.00 no
O21 C22 H22C . . . 109.00 no
H22A C22 H22B . . . 110.00 no
H22A C22 H22C . . . 109.00 no
H22B C22 H22C . . . 109.00 no
O23 C24 H24A . . . 109.00 no
O23 C24 H24B . . . 110.00 no
O23 C24 H24C . . . 110.00 no
H24A C24 H24B . . . 109.00 no
H24A C24 H24C . . . 109.00 no
H24B C24 H24C . . . 109.00 no
C25 C26 H26 . . . 120.00 no
C27 C26 H26 . . . 120.00 no
C25 C30 H30 . . . 120.00 no
C29 C30 H30 . . . 120.00 no
O31 C32 H32A . . . 109.00 no
O31 C32 H32B . . . 109.00 no
O31 C32 H32C . . . 110.00 no
H32A C32 H32B . . . 110.00 no
H32A C32 H32C . . . 109.00 no
H32B C32 H32C . . . 109.00 no
O33 C34 H34A . . . 110.00 no
O33 C34 H34B . . . 110.00 no
O33 C34 H34C . . . 109.00 no
H34A C34 H34B . . . 110.00 no
H34A C34 H34C . . . 109.00 no
H34B C34 H34C . . . 109.00 no
O35 C36 H36A . . . 109.00 no
O35 C36 H36B . . . 109.00 no
O35 C36 H36C . . . 110.00 no
H36A C36 H36B . . . 109.00 no
H36A C36 H36C . . . 110.00 no
H36B C36 H36C . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl12 C11 . . 1.749(3) no
O7 C4 . . 1.201(6) no
O10 C9 . . 1.225(4) no
O19 C17 . . 1.371(3) no
O19 C20 . . 1.416(4) no
O21 C16 . . 1.391(3) no
O21 C22 . . 1.422(4) no
O23 C15 . . 1.366(4) no
O23 C24 . . 1.418(4) no
O31 C29 . . 1.366(4) no
O31 C32 . . 1.419(4) no
O33 C28 . . 1.377(4) no
O33 C34 . . 1.428(5) no
O35 C27 . . 1.362(4) no
O35 C36 . . 1.400(5) no
N1 C2 . . 1.485(4) no
N1 C6 . . 1.492(4) no
N1 C9 . . 1.355(4) no
C2 C3 . . 1.520(5) no
C2 C25 . . 1.529(4) no
C3 C4 . . 1.476(5) no
C4 C5 . . 1.520(6) no
C5 C6 . . 1.535(4) no
C5 C8 . . 1.517(6) no
C6 C13 . . 1.523(4) no
C9 C11 . . 1.514(5) no
C13 C14 . . 1.382(4) no
C13 C18 . . 1.393(4) no
C14 C15 . . 1.383(4) no
C15 C16 . . 1.390(4) no
C16 C17 . . 1.387(4) no
C17 C18 . . 1.385(4) no
C25 C26 . . 1.373(5) no
C25 C30 . . 1.392(4) no
C26 C27 . . 1.394(5) no
C27 C28 . . 1.392(5) no
C28 C29 . . 1.380(5) no
C29 C30 . . 1.391(4) no
C2 H2 . . 0.9800 no
C3 H3A . . 0.9700 no
C3 H3B . . 0.9700 no
C5 H5 . . 0.9800 no
C6 H6 . . 0.9800 no
C8 H8A . . 0.9600 no
C8 H8B . . 0.9600 no
C8 H8C . . 0.9600 no
C11 H11A . . 0.9700 no
C11 H11B . . 0.9700 no
C14 H14 . . 0.9300 no
C18 H18 . . 0.9300 no
C20 H20A . . 0.9600 no
C20 H20B . . 0.9600 no
C20 H20C . . 0.9600 no
C22 H22A . . 0.9600 no
C22 H22B . . 0.9600 no
C22 H22C . . 0.9600 no
C24 H24A . . 0.9600 no
C24 H24B . . 0.9600 no
C24 H24C . . 0.9600 no
C26 H26 . . 0.9300 no
C30 H30 . . 0.9300 no
C32 H32A . . 0.9600 no
C32 H32B . . 0.9600 no
C32 H32C . . 0.9600 no
C34 H34A . . 0.9600 no
C34 H34B . . 0.9600 no
C34 H34C . . 0.9600 no
C36 H36A . . 0.9600 no
C36 H36B . . 0.9600 no
C36 H36C . . 0.9600 no
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
C20 O19 C17 C18 . . . . 5.9(4) no
C20 O19 C17 C16 . . . . -176.3(3) no
C22 O21 C16 C17 . . . . -97.6(3) no
C22 O21 C16 C15 . . . . 83.5(4) no
C24 O23 C15 C14 . . . . 16.4(4) no
C24 O23 C15 C16 . . . . -163.9(3) no
C32 O31 C29 C30 . . . . 19.2(4) no
C32 O31 C29 C28 . . . . -160.1(3) no
C34 O33 C28 C29 . . . . -100.9(4) no
C34 O33 C28 C27 . . . . 82.9(4) no
C36 O35 C27 C28 . . . . 179.3(3) no
C36 O35 C27 C26 . . . . -0.2(5) no
C9 N1 C2 C25 . . . . -103.5(3) no
C6 N1 C9 C11 . . . . 0.7(4) no
C2 N1 C6 C5 . . . . -7.8(3) no
C2 N1 C9 O10 . . . . 11.9(4) no
C9 N1 C2 C3 . . . . 126.2(3) no
C6 N1 C2 C3 . . . . -42.4(3) no
C2 N1 C9 C11 . . . . -167.4(3) no
C6 N1 C9 O10 . . . . -180.0(3) no
C9 N1 C6 C5 . . . . -175.6(3) no
C6 N1 C2 C25 . . . . 88.0(3) no
C9 N1 C6 C13 . . . . 61.6(3) no
C2 N1 C6 C13 . . . . -130.7(3) no
C3 C2 C25 C26 . . . . -1.1(4) no
C3 C2 C25 C30 . . . . -178.8(3) no
N1 C2 C3 C4 . . . . 55.7(4) no
N1 C2 C25 C26 . . . . -127.3(3) no
C25 C2 C3 C4 . . . . -72.3(4) no
N1 C2 C25 C30 . . . . 55.0(3) no
C2 C3 C4 C5 . . . . -17.8(4) no
C2 C3 C4 O7 . . . . 160.5(4) no
C3 C4 C5 C8 . . . . -159.8(3) no
O7 C4 C5 C6 . . . . 147.7(4) no
C3 C4 C5 C6 . . . . -34.0(4) no
O7 C4 C5 C8 . . . . 21.9(5) no
C8 C5 C6 C13 . . . . -62.2(4) no
C8 C5 C6 N1 . . . . 173.2(3) no
C4 C5 C6 N1 . . . . 46.8(3) no
C4 C5 C6 C13 . . . . 171.4(3) no
C5 C6 C13 C18 . . . . -69.9(3) no
N1 C6 C13 C18 . . . . 54.7(4) no
N1 C6 C13 C14 . . . . -126.7(3) no
C5 C6 C13 C14 . . . . 108.6(3) no
N1 C9 C11 Cl12 . . . . 175.0(2) no
O10 C9 C11 Cl12 . . . . -4.3(4) no
C6 C13 C18 C17 . . . . 179.4(3) no
C18 C13 C14 C15 . . . . -2.3(5) no
C14 C13 C18 C17 . . . . 0.8(4) no
C6 C13 C14 C15 . . . . 179.2(3) no
C13 C14 C15 C16 . . . . 1.7(5) no
C13 C14 C15 O23 . . . . -178.6(3) no
O23 C15 C16 O21 . . . . -0.6(4) no
O23 C15 C16 C17 . . . . -179.5(3) no
C14 C15 C16 O21 . . . . 179.2(3) no
C14 C15 C16 C17 . . . . 0.3(5) no
C15 C16 C17 O19 . . . . -179.6(3) no
C15 C16 C17 C18 . . . . -1.7(5) no
O21 C16 C17 C18 . . . . 179.4(3) no
O21 C16 C17 O19 . . . . 1.5(4) no
O19 C17 C18 C13 . . . . 178.9(3) no
C16 C17 C18 C13 . . . . 1.2(4) no
C2 C25 C30 C29 . . . . 179.2(3) no
C30 C25 C26 C27 . . . . -1.0(5) no
C26 C25 C30 C29 . . . . 1.4(4) no
C2 C25 C26 C27 . . . . -178.7(3) no
C25 C26 C27 C28 . . . . -0.5(5) no
C25 C26 C27 O35 . . . . 179.0(3) no
O35 C27 C28 O33 . . . . -1.7(5) no
O35 C27 C28 C29 . . . . -177.9(3) no
C26 C27 C28 C29 . . . . 1.6(5) no
C26 C27 C28 O33 . . . . 177.9(3) no
O33 C28 C29 O31 . . . . 1.8(4) no
C27 C28 C29 C30 . . . . -1.2(4) no
O33 C28 C29 C30 . . . . -177.5(3) no
C27 C28 C29 O31 . . . . 178.1(3) no
O31 C29 C30 C25 . . . . -179.6(3) no
C28 C29 C30 C25 . . . . -0.3(4) no
