#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/16/2211621.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_2211621
loop_
_publ_author_name
'Ray J. Butcher'
'Narasegowda, R. S.'
'Yathirajan, H. S.'
'Anilkumar, H. G.'
'Narayana, B.'
_publ_section_title
;
 Amlodipine mesylate monohydrate: a twinned and disordered structure
;
_journal_coeditor_code           SJ2155
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5814
_journal_page_last               o5816
_journal_paper_doi               10.1107/S1600536806046265
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H26 Cl N2 O5 +, C H3 O3 S -, H2 O'
_chemical_formula_moiety         'C20 H26 Cl N2 O5 +, C H3 O3 S -, H2 O'
_chemical_formula_sum            'C21 H31 Cl N2 O9 S'
_chemical_formula_weight         522.99
_chemical_name_systematic
;
(R,S)-3-ethyl 5-methyl
2-(2-ammonioethoxymethyl)4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-
3,5-dicarboxylate methanesulfonate hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.560(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.656(11)
_cell_length_b                   11.069(2)
_cell_length_c                   9.848(2)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.569
_cell_measurement_theta_min      2.600
_cell_volume                     5122.7(18)
_computing_cell_refinement       'CELL-NOW (Sheldrick, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10949
_diffrn_reflns_theta_full        26.69
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         10949
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                6706
_reflns_number_total             10949
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2155.cif
_cod_data_source_block           I
_cod_original_cell_volume        5122.3(19)
_cod_original_sg_symbol_Hall     '-C  2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211621
_cod_database_fobs_code          2211621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl Cl 0.054603(12) 0.42487(4) 0.32454(6) 0.06868(18) Uani d . 1 . .
S S 0.262469(13) -0.14911(6) -0.22228(6) 0.0740(2) Uani d . 1 . .
C C1S 0.27896(7) -0.0289(3) -0.2917(3) 0.1284(12) Uani d . 1 . .
H H1SA 0.2710 0.0458 -0.2663 0.193 Uiso calc R 1 . .
H H1SB 0.2759 -0.0359 -0.3903 0.193 Uiso calc R 1 . .
H H1SC 0.2990 -0.0305 -0.2570 0.193 Uiso calc R 1 . .
O O2S 0.23257(4) -0.1473(2) -0.28060(18) 0.1179(7) Uani d . 1 . .
O O1S 0.27671(4) -0.25807(16) -0.25590(17) 0.1001(6) Uani d . 1 . .
O O3S 0.26638(3) -0.13174(14) -0.07584(15) 0.0808(5) Uani d . 1 . .
O O1W 0.20290(3) 0.11723(14) -0.03723(18) 0.0715(4) Uani d D 1 . .
H H1W2 0.2094(5) 0.152(2) -0.1001(19) 0.107 Uiso d D 1 . .
H H1W1 0.2126(5) 0.137(2) 0.0389(17) 0.107 Uiso d D 1 . .
O O2 0.15442(3) -0.05236(9) 0.03673(14) 0.0533(4) Uani d . 1 . .
O O31 0.09379(3) -0.03223(11) 0.28673(15) 0.0644(4) Uani d . 1 . .
O O32 0.07754(3) 0.14309(11) 0.35473(14) 0.0595(4) Uani d . 1 . .
O O51 0.13789(4) 0.55636(12) 0.0734(3) 0.1273(9) Uani d . 1 . .
O O52 0.10095(3) 0.52961(10) 0.17372(14) 0.0604(4) Uani d . 1 . .
N N1 0.14330(3) 0.17363(11) 0.05256(15) 0.0457(4) Uani d . 1 . .
H H1A 0.1544 0.1384 0.0047 0.055 Uiso calc R 1 . .
N N2 0.20709(4) -0.13204(15) -0.0187(2) 0.0796(6) Uani d . 1 . .
H H2A 0.2197 -0.1485 -0.0733 0.119 Uiso calc R 1 . .
H H2B 0.2138 -0.1565 0.0666 0.119 Uiso calc R 1 . .
H H2C 0.2040 -0.0528 -0.0186 0.119 Uiso calc R 1 . .
C C2 0.12799(3) 0.10354(14) 0.12821(18) 0.0387(4) Uani d . 1 A .
C C21 0.13483(4) -0.02988(14) 0.1273(2) 0.0462(4) Uani d . 1 . .
H H21A 0.1429 -0.0559 0.2196 0.055 Uiso calc R 1 . .
H H21B 0.1175 -0.0755 0.0978 0.055 Uiso calc R 1 . .
C C22 0.15965(4) -0.17726(15) 0.0246(2) 0.0574(5) Uani d . 1 . .
H H22A 0.1420 -0.2187 -0.0114 0.069 Uiso calc R 1 . .
H H22B 0.1671 -0.2108 0.1144 0.069 Uiso calc R 1 . .
C C23 0.18047(5) -0.19490(19) -0.0692(2) 0.0696(6) Uani d . 1 . .
H H23A 0.1842 -0.2805 -0.0774 0.083 Uiso calc R 1 . .
H H23B 0.1726 -0.1647 -0.1600 0.083 Uiso calc R 1 . .
C C3 0.10890(3) 0.15357(13) 0.19889(17) 0.0377(4) Uani d . 1 . .
C C31 0.09335(4) 0.07722(15) 0.28141(19) 0.0441(4) Uani d . 1 A .
C C32A 0.0570(4) 0.0537(11) 0.413(2) 0.0618(15) Uani d P 0.359(3) A 1
H H32A 0.0476 0.0003 0.3410 0.074 Uiso calc PR 0.359(3) A 1
H H32B 0.0671 0.0053 0.4872 0.074 Uiso calc PR 0.359(3) A 1
C C33A 0.03650(15) 0.1329(7) 0.4621(8) 0.0893(11) Uiso d P 0.359(3) A 1
H H33A 0.0236 0.0856 0.5057 0.134 Uiso calc PR 0.359(3) A 1
H H33B 0.0260 0.1764 0.3859 0.134 Uiso calc PR 0.359(3) A 1
H H33C 0.0464 0.1892 0.5274 0.134 Uiso calc PR 0.359(3) A 1
C C32B 0.0592(2) 0.0898(5) 0.4372(10) 0.0618(15) Uani d P 0.641(3) A 2
H H32C 0.0579 0.1411 0.5157 0.074 Uiso calc PR 0.641(3) A 2
H H32D 0.0667 0.0119 0.4710 0.074 Uiso calc PR 0.641(3) A 2
C C33B 0.03115(9) 0.0752(4) 0.3522(5) 0.0893(11) Uiso d P 0.641(3) A 2
H H33D 0.0190 0.0311 0.4029 0.134 Uiso calc PR 0.641(3) A 2
H H33E 0.0330 0.0316 0.2699 0.134 Uiso calc PR 0.641(3) A 2
H H33F 0.0231 0.1533 0.3280 0.134 Uiso calc PR 0.641(3) A 2
C C4 0.10137(3) 0.28803(13) 0.18543(18) 0.0385(4) Uani d . 1 A .
H H4A 0.1022 0.3215 0.2781 0.046 Uiso calc R 1 . .
C C41 0.07108(3) 0.30279(13) 0.10794(18) 0.0383(4) Uani d . 1 . .
C C42 0.04916(4) 0.36115(15) 0.1605(2) 0.0484(5) Uani d . 1 A .
C C43 0.02210(4) 0.37047(18) 0.0852(3) 0.0653(6) Uani d . 1 . .
H H43A 0.0079 0.4105 0.1219 0.078 Uiso calc R 1 A .
C C44 0.01621(5) 0.3205(2) -0.0438(3) 0.0727(6) Uani d . 1 A .
H H44A -0.0020 0.3267 -0.0945 0.087 Uiso calc R 1 . .
C C45 0.03711(5) 0.26137(17) -0.0984(2) 0.0621(6) Uani d . 1 . .
H H45A 0.0331 0.2273 -0.1857 0.075 Uiso calc R 1 A .
C C46 0.06412(4) 0.25317(14) -0.0218(2) 0.0474(5) Uani d . 1 A .
H H46A 0.0781 0.2126 -0.0592 0.057 Uiso calc R 1 . .
C C5 0.12288(3) 0.35592(14) 0.11441(19) 0.0420(4) Uani d . 1 . .
C C51 0.12205(4) 0.48857(16) 0.1153(2) 0.0557(5) Uani d . 1 A .
C C52 0.09665(5) 0.65791(16) 0.1763(2) 0.0702(6) Uani d . 1 . .
H H52A 0.0799 0.6750 0.2150 0.105 Uiso calc R 1 . .
H H52B 0.0944 0.6891 0.0842 0.105 Uiso calc R 1 . .
H H52C 0.1128 0.6953 0.2315 0.105 Uiso calc R 1 . .
C C6 0.14174(4) 0.29802(14) 0.04932(19) 0.0436(4) Uani d . 1 A .
C C61 0.16244(4) 0.35578(17) -0.0309(2) 0.0652(6) Uani d . 1 . .
H H61A 0.1541 0.4272 -0.0759 0.098 Uiso calc R 1 A .
H H61B 0.1670 0.2999 -0.0987 0.098 Uiso calc R 1 . .
H H61C 0.1795 0.3771 0.0307 0.098 Uiso calc R 1 . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O3S S O2S 110.63(10) ?
O3S S O1S 110.68(10) ?
O2S S O1S 112.89(13) ?
O3S S C1S 107.48(15) ?
O2S S C1S 108.22(14) ?
O1S S C1S 106.68(13) ?
S C1S H1SA 109.5 ?
S C1S H1SB 109.5 ?
H1SA C1S H1SB 109.5 ?
S C1S H1SC 109.5 ?
H1SA C1S H1SC 109.5 ?
H1SB C1S H1SC 109.5 ?
H1W2 O1W H1W1 109(2) ?
C22 O2 C21 111.66(12) y
C31 O32 C32B 122.5(2) ?
C31 O32 C32A 107.1(5) y
C51 O52 C52 118.02(14) ?
C2 N1 C6 123.19(14) y
C2 N1 H1A 118.4 ?
C6 N1 H1A 118.4 ?
C23 N2 H2A 109.5 ?
C23 N2 H2B 109.5 ?
H2A N2 H2B 109.5 ?
C23 N2 H2C 109.5 ?
H2A N2 H2C 109.5 ?
H2B N2 H2C 109.5 ?
C3 C2 N1 120.89(14) ?
C3 C2 C21 124.53(14) ?
N1 C2 C21 114.56(14) ?
O2 C21 C2 109.90(13) ?
O2 C21 H21A 109.7 ?
C2 C21 H21A 109.7 ?
O2 C21 H21B 109.7 ?
C2 C21 H21B 109.7 ?
H21A C21 H21B 108.2 ?
O2 C22 C23 109.18(16) ?
O2 C22 H22A 109.8 ?
C23 C22 H22A 109.8 ?
O2 C22 H22B 109.8 ?
C23 C22 H22B 109.8 ?
H22A C22 H22B 108.3 ?
N2 C23 C22 111.09(19) ?
N2 C23 H23A 109.4 ?
C22 C23 H23A 109.4 ?
N2 C23 H23B 109.4 ?
C22 C23 H23B 109.4 ?
H23A C23 H23B 108.0 ?
C2 C3 C31 119.82(14) ?
C2 C3 C4 121.43(14) ?
C31 C3 C4 118.56(14) ?
O31 C31 O32 121.78(15) y
O31 C31 C3 126.64(16) ?
O32 C31 C3 111.59(14) ?
C33A C32A O32 103.7(8) ?
C33A C32A H32A 111.0 ?
O32 C32A H32A 111.0 ?
C33A C32A H32B 111.0 ?
O32 C32A H32B 111.0 ?
H32A C32A H32B 109.0 ?
O32 C32B C33B 108.0(7) ?
O32 C32B H32C 110.1 ?
C33B C32B H32C 110.1 ?
O32 C32B H32D 110.1 ?
C33B C32B H32D 110.1 ?
H32C C32B H32D 108.4 ?
C32B C33B H33D 109.5 ?
C32B C33B H33E 109.5 ?
H33D C33B H33E 109.5 ?
C32B C33B H33F 109.5 ?
H33D C33B H33F 109.5 ?
H33E C33B H33F 109.5 ?
C41 C4 C5 111.65(14) ?
C41 C4 C3 109.64(12) ?
C5 C4 C3 110.57(13) ?
C41 C4 H4A 108.3 ?
C5 C4 H4A 108.3 ?
C3 C4 H4A 108.3 ?
C46 C41 C42 116.55(16) ?
C46 C41 C4 118.85(14) ?
C42 C41 C4 124.57(17) ?
C43 C42 C41 121.66(19) ?
C43 C42 Cl 116.69(15) ?
C41 C42 Cl 121.65(15) ?
C44 C43 C42 119.75(19) ?
C44 C43 H43A 120.1 ?
C42 C43 H43A 120.1 ?
C43 C44 C45 120.3(2) ?
C43 C44 H44A 119.8 ?
C45 C44 H44A 119.8 ?
C44 C45 C46 119.2(2) ?
C44 C45 H45A 120.4 ?
C46 C45 H45A 120.4 ?
C41 C46 C45 122.54(17) ?
C41 C46 H46A 118.7 ?
C45 C46 H46A 118.7 ?
C6 C5 C51 119.89(15) ?
C6 C5 C4 122.23(14) ?
C51 C5 C4 117.85(14) ?
O51 C51 O52 120.59(17) y
O51 C51 C5 127.67(18) ?
O52 C51 C5 111.72(14) ?
O52 C52 H52A 109.5 ?
O52 C52 H52B 109.5 ?
H52A C52 H52B 109.5 ?
O52 C52 H52C 109.5 ?
H52A C52 H52C 109.5 ?
H52B C52 H52C 109.5 ?
C5 C6 N1 120.07(15) ?
C5 C6 C61 126.44(15) ?
N1 C6 C61 113.49(14) ?
C6 C61 H61A 109.5 ?
C6 C61 H61B 109.5 ?
H61A C61 H61B 109.5 ?
C6 C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl C42 1.743(2) y
S O3S 1.4359(16) ?
S O2S 1.4452(18) ?
S O1S 1.4489(16) ?
S C1S 1.742(3) ?
C1S H1SA 0.9600 ?
C1S H1SB 0.9600 ?
C1S H1SC 0.9600 ?
O1W H1W2 0.830(15) ?
O1W H1W1 0.842(15) ?
O2 C22 1.413(2) y
O2 C21 1.4163(19) y
O31 C31 1.2126(19) y
O32 C31 1.342(2) y
O32 C32B 1.415(9) ?
O32 C32A 1.567(17) ?
O51 C51 1.186(2) y
O52 C51 1.319(2) y
O52 C52 1.436(2) y
N1 C2 1.367(2) y
N1 C6 1.379(2) y
N1 H1A 0.8600 ?
N2 C23 1.460(3) y
N2 H2A 0.8900 ?
N2 H2B 0.8900 ?
N2 H2C 0.8900 ?
C2 C3 1.352(2) ?
C2 C21 1.513(2) ?
C21 H21A 0.9700 ?
C21 H21B 0.9700 ?
C22 C23 1.477(3) ?
C22 H22A 0.9700 ?
C22 H22B 0.9700 ?
C23 H23A 0.9700 ?
C23 H23B 0.9700 ?
C3 C31 1.457(2) ?
C3 C4 1.532(2) ?
C32A C33A 1.454(16) ?
C32A H32A 0.9700 ?
C32A H32B 0.9700 ?
C33A H33A 0.9600 ?
C33A H33B 0.9600 ?
C33A H33C 0.9600 ?
C32B C33B 1.466(11) ?
C32B H32C 0.9700 ?
C32B H32D 0.9700 ?
C33B H33D 0.9600 ?
C33B H33E 0.9600 ?
C33B H33F 0.9600 ?
C4 C41 1.525(2) ?
C4 C5 1.531(2) ?
C4 H4A 0.9800 ?
C41 C46 1.379(2) ?
C41 C42 1.398(2) ?
C42 C43 1.381(3) ?
C43 C44 1.371(3) ?
C43 H43A 0.9300 ?
C44 C45 1.374(3) ?
C44 H44A 0.9300 ?
C45 C46 1.383(3) ?
C45 H45A 0.9300 ?
C46 H46A 0.9300 ?
C5 C6 1.349(2) ?
C5 C51 1.469(2) ?
C52 H52A 0.9600 ?
C52 H52B 0.9600 ?
C52 H52C 0.9600 ?
C6 C61 1.505(2) ?
C61 H61A 0.9600 ?
C61 H61B 0.9600 ?
C61 H61C 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
O1W H1W2 O1S 4_554 0.830(15) 1.939(15) 2.767(2) 176(3)
O1W H1W1 O2S 6_556 0.842(15) 1.875(15) 2.704(3) 168(2)
N1 H1A O2 . 0.86 2.14 2.5670(17) 110.6
N1 H1A O1W . 0.86 2.42 3.174(2) 146.1
N2 H2A O2S . 0.89 2.23 3.032(3) 150.3
N2 H2A O3S . 0.89 2.24 2.971(2) 139.8
N2 H2A S . 0.89 2.70 3.5744(18) 167.3
N2 H2B O1S 7_545 0.89 2.07 2.949(3) 168.1
N2 H2B O3S 7_545 0.89 2.52 2.985(2) 113.0
N2 H2B S 7_545 0.89 2.77 3.5299(19) 143.9
N2 H2C O1W . 0.89 1.89 2.770(2) 169.4
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 3.9(3)
C6 N1 C2 C21 -174.77(15)
C22 O2 C21 C2 -175.32(15)
C3 C2 C21 O2 176.55(17)
N1 C2 C21 O2 -4.8(2)
C21 O2 C22 C23 -179.18(18)
O2 C22 C23 N2 58.7(2)
N1 C2 C3 C31 -178.53(16)
C21 C2 C3 C31 0.0(3)
N1 C2 C3 C4 6.5(3)
C21 C2 C3 C4 -174.98(15)
C32B O32 C31 O31 -3.4(6)
C32A O32 C31 O31 -12.0(9)
C32B O32 C31 C3 176.4(5)
C32A O32 C31 C3 167.8(9)
C2 C3 C31 O31 -6.4(3)
C4 C3 C31 O31 168.79(18)
C2 C3 C31 O32 173.84(17)
C4 C3 C31 O32 -11.0(2)
C31 O32 C32A C33A -167.2(9)
C32B O32 C32A C33A 38(3)
C31 O32 C32B C33B -90.5(6)
C32A O32 C32B C33B -62(4)
C2 C3 C4 C41 109.83(18)
C31 C3 C4 C41 -65.2(2)
C2 C3 C4 C5 -13.7(2)
C31 C3 C4 C5 171.23(16)
C5 C4 C41 C46 66.13(18)
C3 C4 C41 C46 -56.76(19)
C5 C4 C41 C42 -115.62(17)
C3 C4 C41 C42 121.49(16)
C46 C41 C42 C43 -1.1(2)
C4 C41 C42 C43 -179.42(16)
C46 C41 C42 Cl 178.43(12)
C4 C41 C42 Cl 0.1(2)
C41 C42 C43 C44 0.7(3)
Cl C42 C43 C44 -178.90(16)
C42 C43 C44 C45 0.0(3)
C43 C44 C45 C46 -0.2(3)
C42 C41 C46 C45 1.0(2)
C4 C41 C46 C45 179.35(15)
C44 C45 C46 C41 -0.3(3)
C41 C4 C5 C6 -109.78(19)
C3 C4 C5 C6 12.6(2)
C41 C4 C5 C51 68.5(2)
C3 C4 C5 C51 -169.11(15)
C52 O52 C51 O51 4.2(3)
C52 O52 C51 C5 -177.16(16)
C6 C5 C51 O51 -6.6(3)
C4 C5 C51 O51 175.1(2)
C6 C5 C51 O52 174.95(18)
C4 C5 C51 O52 -3.4(2)
C51 C5 C6 N1 177.62(16)
C4 C5 C6 N1 -4.1(3)
C51 C5 C6 C61 -2.4(3)
C4 C5 C6 C61 175.90(19)
C2 N1 C6 C5 -5.2(3)
C2 N1 C6 C61 174.84(17)
