#------------------------------------------------------------------------------
#$Date: 2018-10-05 14:19:55 +0200 (vie 05 de oct de 2018) $
#$Revision: 211332 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203256.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_7203256
loop_
_publ_author_name
'Barnett, Sarah A.'
'Tocher, Derek A.'
'Vickers, Martin'
_publ_section_title
;
 The solvates of o-acetamidobenzamide
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              313
_journal_paper_doi               10.1039/b600288a
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C9.17 H10.17 Cl0.50 N2 O2'
_chemical_formula_sum            'C9.17 H10.17 Cl0.5 N2 O2'
_chemical_formula_weight         198.08
_chemical_name_common            (C9H10N2O2)6.(CHCl3)
_chemical_name_systematic
;
o-Acetamidobenzamide Chloroform (6/1)
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens
'found from delta-F; solvent H geometrically placed'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier synthesis'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   21.910(2)
_cell_length_b                   21.910
_cell_length_c                   20.559(2)
_cell_measurement_reflns_used    15169
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.012
_cell_measurement_theta_min      2.254
_cell_volume                     8547.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76405
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Bipyramidal'
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment
'rigid rotor model for methyls; solvent H riding; others freely refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         13800
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0583
_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)+(0.0813P)²+3.8700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                11192
_reflns_number_total             7219
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b600288a.txt
_cod_data_source_block           '[(AABA)6.(CHCl3)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        8546.8(12)
_cod_original_sg_symbol_H-M      P6(1)
_cod_original_formula_sum        'C9.17 H10.17 Cl0.50 N2 O2'
_cod_database_code               7203256
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.02564(13) 0.03915(12) 0.23305(12) 0.0215(5) Uani 1 1 d . . .
C2 C 0.09512(13) 0.09500(13) 0.22536(13) 0.0221(5) Uani 1 1 d . . .
C3 C 0.15012(14) 0.08090(14) 0.23252(15) 0.0301(6) Uani 1 1 d . . .
H3 H 0.1947(19) 0.1167(18) 0.2325(17) 0.033(8) Uiso 1 1 d . . .
C4 C 0.13770(16) 0.01435(15) 0.24690(17) 0.0346(6) Uani 1 1 d . . .
H4 H 0.178(2) 0.0097(19) 0.2476(19) 0.049(10) Uiso 1 1 d . . .
C5 C 0.06929(15) -0.04022(14) 0.25334(15) 0.0307(6) Uani 1 1 d . . .
H5 H 0.0608(15) -0.0875(15) 0.2625(13) 0.017(6) Uiso 1 1 d . . .
C6 C 0.01357(14) -0.02830(13) 0.24715(14) 0.0271(5) Uani 1 1 d . . .
H6 H -0.0318(16) -0.0655(15) 0.2549(14) 0.020(7) Uiso 1 1 d . . .
C7 C 0.11166(13) 0.16866(13) 0.20978(14) 0.0251(5) Uani 1 1 d . . .
O1 O 0.06542(10) 0.18600(9) 0.21301(11) 0.0336(5) Uani 1 1 d . . .
N1 N 0.17665(12) 0.21539(12) 0.19197(14) 0.0329(6) Uani 1 1 d . . .
H1A H 0.1869(16) 0.2583(17) 0.1841(16) 0.026(8) Uiso 1 1 d . . .
H1B H 0.2061(18) 0.2040(17) 0.1876(16) 0.032(9) Uiso 1 1 d . . .
C8 C -0.10075(13) 0.00690(13) 0.22335(14) 0.0264(5) Uani 1 1 d . . .
C9 C -0.14447(14) 0.04168(15) 0.21383(17) 0.0350(6) Uani 1 1 d . . .
H9A H -0.1566 0.0398 0.1677 0.052 Uiso 1 1 calc R . .
H9B H -0.1175 0.0909 0.2279 0.052 Uiso 1 1 calc R . .
H9C H -0.1877 0.0169 0.2397 0.052 Uiso 1 1 calc R . .
O2 O -0.12779(10) -0.05679(10) 0.22756(12) 0.0376(5) Uani 1 1 d . . .
N2 N -0.03058(11) 0.05276(12) 0.22656(12) 0.0261(5) Uani 1 1 d . . .
H2 H -0.0184(18) 0.0938(19) 0.2223(16) 0.030(8) Uiso 1 1 d . . .
C11 C 0.65765(13) 0.89804(13) 0.02797(13) 0.0254(5) Uani 1 1 d . . .
C12 C 0.72790(13) 0.95318(13) 0.03616(13) 0.0242(5) Uani 1 1 d . . .
C13 C 0.77953(15) 0.93524(15) 0.04870(15) 0.0304(6) Uani 1 1 d . . .
H13 H 0.8231(19) 0.9667(18) 0.0595(17) 0.036(9) Uiso 1 1 d . . .
C14 C 0.76354(17) 0.86598(16) 0.05369(16) 0.0364(7) Uani 1 1 d . . .
H14 H 0.8021(19) 0.8583(19) 0.0676(17) 0.040(9) Uiso 1 1 d . . .
C15 C 0.69448(17) 0.81309(16) 0.04686(17) 0.0363(7) Uani 1 1 d . . .
H15 H 0.679(2) 0.768(2) 0.053(2) 0.065(13) Uiso 1 1 d . . .
C16 C 0.64241(16) 0.82842(15) 0.03470(15) 0.0319(6) Uani 1 1 d . . .
H16 H 0.5992(18) 0.7920(19) 0.0262(16) 0.032(8) Uiso 1 1 d . . .
C17 C 0.74711(13) 1.02884(13) 0.03222(13) 0.0251(5) Uani 1 1 d . . .
O11 O 0.70198(10) 1.04593(10) 0.02125(12) 0.0380(5) Uani 1 1 d . . .
N11 N 0.81378(12) 1.07856(13) 0.04167(13) 0.0286(5) Uani 1 1 d . . .
H11A H 0.823(2) 1.117(2) 0.038(2) 0.062(13) Uiso 1 1 d . . .
H11B H 0.8450(17) 1.0711(16) 0.0440(15) 0.022(8) Uiso 1 1 d . . .
C18 C 0.53789(14) 0.87235(14) -0.00545(16) 0.0317(6) Uani 1 1 d . . .
C19 C 0.49918(16) 0.91089(17) -0.0219(2) 0.0430(8) Uani 1 1 d . . .
H19A H 0.5137 0.9323 -0.0651 0.065 Uiso 1 1 calc R . .
H19B H 0.5103 0.9478 0.0104 0.065 Uiso 1 1 calc R . .
H19C H 0.4483 0.8777 -0.0219 0.065 Uiso 1 1 calc R . .
O12 O 0.50978(11) 0.80871(11) -0.00994(15) 0.0511(7) Uani 1 1 d . . .
N12 N 0.60507(12) 0.91450(12) 0.01413(13) 0.0291(5) Uani 1 1 d . . .
H12 H 0.623(2) 0.957(2) 0.011(2) 0.045(10) Uiso 1 1 d . . .
C21 C 0.47451(13) 0.87294(13) 0.32356(14) 0.0255(5) Uani 1 1 d . . .
C22 C 0.40494(13) 0.81583(12) 0.31668(14) 0.0248(5) Uani 1 1 d . . .
C23 C 0.35136(14) 0.83109(14) 0.30647(17) 0.0336(6) Uani 1 1 d . . .
H23 H 0.3047(18) 0.7924(17) 0.2951(16) 0.032(8) Uiso 1 1 d . . .
C24 C 0.36336(15) 0.89884(15) 0.30444(18) 0.0377(7) Uani 1 1 d . . .
H24 H 0.325(2) 0.9053(18) 0.2986(17) 0.041(9) Uiso 1 1 d . . .
C25 C 0.43108(15) 0.95411(15) 0.31152(18) 0.0376(7) Uani 1 1 d . . .
H25 H 0.4369(19) 0.998(2) 0.3161(18) 0.044(10) Uiso 1 1 d . . .
C26 C 0.48656(15) 0.94176(14) 0.32108(16) 0.0331(6) Uani 1 1 d . . .
H26 H 0.5324(19) 0.9768(18) 0.3298(17) 0.037(9) Uiso 1 1 d . . .
C27 C 0.38886(14) 0.74069(13) 0.31901(15) 0.0282(6) Uani 1 1 d . . .
O21 O 0.43650(10) 0.72570(9) 0.31986(12) 0.0374(5) Uani 1 1 d . . .
N21 N 0.32187(13) 0.69066(13) 0.32079(16) 0.0377(7) Uani 1 1 d . . .
H21A H 0.3155(19) 0.653(2) 0.3166(18) 0.043(10) Uiso 1 1 d . . .
H21B H 0.284(2) 0.6946(19) 0.3230(18) 0.043(10) Uiso 1 1 d . . .
C28 C 0.59878(14) 0.90334(14) 0.34472(15) 0.0309(6) Uani 1 1 d . . .
C29 C 0.64359(15) 0.86909(16) 0.34829(18) 0.0374(7) Uani 1 1 d . . .
H29A H 0.6646 0.8715 0.3056 0.056 Uiso 1 1 calc R . .
H29B H 0.6143 0.8196 0.3612 0.056 Uiso 1 1 calc R . .
H29C H 0.6811 0.8938 0.3804 0.056 Uiso 1 1 calc R . .
O22 O 0.62415(11) 0.96681(10) 0.35269(15) 0.0486(6) Uani 1 1 d . . .
N22 N 0.52980(11) 0.85875(12) 0.33262(13) 0.0275(5) Uani 1 1 d . . .
H22 H 0.5180(17) 0.8171(19) 0.3298(16) 0.030(8) Uiso 1 1 d . . .
C31 C 0.25122(13) 0.50951(13) 0.16740(15) 0.0276(5) Uani 1 1 d . . .
C32 C 0.18069(13) 0.45400(12) 0.16872(13) 0.0235(5) Uani 1 1 d . . .
C33 C 0.12691(14) 0.47015(14) 0.16424(17) 0.0314(6) Uani 1 1 d . . .
H33 H 0.0790(18) 0.4331(18) 0.1559(16) 0.035(8) Uiso 1 1 d . . .
C34 C 0.14138(15) 0.53886(15) 0.15864(19) 0.0404(8) Uani 1 1 d . . .
H34 H 0.104(2) 0.5483(19) 0.1569(18) 0.046(10) Uiso 1 1 d . . .
C35 C 0.20995(17) 0.59244(16) 0.1595(2) 0.0468(9) Uani 1 1 d . . .
H35 H 0.224(3) 0.637(3) 0.158(3) 0.084(15) Uiso 1 1 d . . .
C36 C 0.26427(16) 0.57864(15) 0.1635(2) 0.0430(8) Uani 1 1 d . . .
H36 H 0.3052(19) 0.6103(19) 0.1652(17) 0.038(9) Uiso 1 1 d . . .
C37 C 0.16236(13) 0.37822(13) 0.17705(13) 0.0241(5) Uani 1 1 d . . .
O31 O 0.20881(10) 0.36151(9) 0.17635(11) 0.0307(4) Uani 1 1 d . . .
N31 N 0.09528(12) 0.32943(12) 0.18512(13) 0.0298(5) Uani 1 1 d . . .
H31A H 0.0891(17) 0.2876(18) 0.1899(16) 0.030(8) Uiso 1 1 d . . .
H31B H 0.0588(19) 0.3366(17) 0.1871(16) 0.033(9) Uiso 1 1 d . . .
C38 C 0.37650(13) 0.53809(14) 0.16341(15) 0.0292(6) Uani 1 1 d . . .
C39 C 0.41953(15) 0.50246(15) 0.16891(17) 0.0361(7) Uani 1 1 d . . .
H39A H 0.4343 0.4966 0.1254 0.054 Uiso 1 1 calc R . .
H39B H 0.3912 0.4561 0.1892 0.054 Uiso 1 1 calc R . .
H39C H 0.4613 0.5313 0.1956 0.054 Uiso 1 1 calc R . .
O32 O 0.40365(10) 0.60092(10) 0.15249(13) 0.0436(6) Uani 1 1 d . . .
N32 N 0.30590(11) 0.49395(12) 0.17122(13) 0.0308(5) Uani 1 1 d . . .
H32 H 0.2910(16) 0.4487(17) 0.1763(15) 0.023(7) Uiso 1 1 d . . .
C41 C 0.51339(13) 0.88498(13) 0.16110(14) 0.0248(5) Uani 1 1 d . . .
C42 C 0.50074(13) 0.81514(13) 0.16211(14) 0.0245(5) Uani 1 1 d . . .
C43 C 0.43326(15) 0.76136(14) 0.14618(19) 0.0394(7) Uani 1 1 d . . .
H43 H 0.429(2) 0.717(2) 0.151(2) 0.050(10) Uiso 1 1 d . . .
C44 C 0.37924(16) 0.77350(16) 0.13125(19) 0.0415(8) Uani 1 1 d . . .
H44 H 0.3321(19) 0.7340(19) 0.1142(17) 0.042(9) Uiso 1 1 d . . .
C45 C 0.39214(15) 0.84166(16) 0.13196(19) 0.0401(7) Uani 1 1 d . . .
H45 H 0.3540(17) 0.8495(17) 0.1209(16) 0.032(8) Uiso 1 1 d . . .
C46 C 0.45800(15) 0.89709(15) 0.14671(17) 0.0355(7) Uani 1 1 d . . .
H46 H 0.465(3) 0.943(3) 0.145(2) 0.081(15) Uiso 1 1 d . . .
C47 C 0.55725(13) 0.79823(14) 0.17723(14) 0.0268(5) Uani 1 1 d . . .
O41 O 0.61811(10) 0.84491(10) 0.19211(11) 0.0319(4) Uani 1 1 d . . .
N41 N 0.54148(14) 0.73134(13) 0.17498(17) 0.0397(7) Uani 1 1 d . . .
H41A H 0.571(2) 0.721(2) 0.1818(19) 0.045(10) Uiso 1 1 d . . .
H41B H 0.501(2) 0.697(2) 0.1716(18) 0.040(9) Uiso 1 1 d . . .
C48 C 0.60726(14) 1.01026(14) 0.16862(17) 0.0336(6) Uani 1 1 d . . .
C49 C 0.68452(15) 1.05506(16) 0.18381(18) 0.0395(7) Uani 1 1 d . . .
H49A H 0.7118 1.0657 0.1435 0.059 Uiso 1 1 calc R . .
H49B H 0.6988 1.0295 0.2136 0.059 Uiso 1 1 calc R . .
H49C H 0.6932 1.0991 0.2043 0.059 Uiso 1 1 calc R . .
O42 O 0.57294(11) 1.03715(11) 0.15075(15) 0.0514(7) Uani 1 1 d . . .
N42 N 0.58150(12) 0.94025(11) 0.17427(13) 0.0280(5) Uani 1 1 d . . .
H42 H 0.6128(18) 0.9305(18) 0.1863(17) 0.034(9) Uiso 1 1 d . . .
C51 C 0.25027(13) 0.39877(13) 0.33052(13) 0.0235(5) Uani 1 1 d . . .
C52 C 0.32032(13) 0.45427(13) 0.33462(13) 0.0230(5) Uani 1 1 d . . .
C53 C 0.37377(14) 0.43802(14) 0.33909(15) 0.0303(6) Uani 1 1 d . . .
H53 H 0.4207(14) 0.4740(13) 0.3442(12) 0.009(6) Uiso 1 1 d . . .
C54 C 0.35976(15) 0.36897(15) 0.33685(17) 0.0339(6) Uani 1 1 d . . .
H54 H 0.3993(18) 0.3600(18) 0.3404(18) 0.041(9) Uiso 1 1 d . . .
C55 C 0.29146(15) 0.31507(14) 0.32899(17) 0.0340(6) Uani 1 1 d . . .
H55 H 0.2803(19) 0.261(2) 0.3273(19) 0.050(10) Uiso 1 1 d . . .
C56 C 0.23658(14) 0.32913(14) 0.32640(15) 0.0292(6) Uani 1 1 d . . .
H56 H 0.1884(18) 0.2912(18) 0.3240(17) 0.037(9) Uiso 1 1 d . . .
C57 C 0.33821(13) 0.53022(13) 0.33256(14) 0.0251(5) Uani 1 1 d . . .
O51 O 0.29099(9) 0.54618(9) 0.33539(12) 0.0365(5) Uani 1 1 d . . .
N51 N 0.40501(12) 0.57999(13) 0.32586(14) 0.0322(5) Uani 1 1 d . . .
H51A H 0.4145(19) 0.624(2) 0.3238(18) 0.044(10) Uiso 1 1 d . . .
H51B H 0.439(2) 0.5746(19) 0.3198(18) 0.042(10) Uiso 1 1 d . . .
C58 C 0.12587(13) 0.36968(14) 0.34090(15) 0.0281(6) Uani 1 1 d . . .
C59 C 0.08004(14) 0.40240(15) 0.33465(17) 0.0345(6) Uani 1 1 d . . .
H59A H 0.0420 0.3752 0.3035 0.052 Uiso 1 1 calc R . .
H59B H 0.1085 0.4510 0.3192 0.052 Uiso 1 1 calc R . .
H59C H 0.0597 0.4023 0.3771 0.052 Uiso 1 1 calc R . .
O52 O 0.10148(11) 0.30872(11) 0.35791(14) 0.0468(6) Uani 1 1 d . . .
N52 N 0.19502(11) 0.41355(11) 0.32775(12) 0.0252(5) Uani 1 1 d . . .
H52 H 0.2056(14) 0.4545(15) 0.3238(13) 0.012(6) Uiso 1 1 d . . .
C1S C 0.2098(2) 0.34744(19) 0.4943(2) 0.0557(10) Uani 1 1 d . . .
H1SA H 0.1991 0.3342 0.4474 0.067 Uiso 1 1 calc R . .
Cl1S Cl 0.21179(10) 0.42714(7) 0.50339(9) 0.0995(5) Uani 1 1 d . . .
Cl2S Cl 0.14513(6) 0.28116(7) 0.53720(8) 0.0899(4) Uani 1 1 d . . .
Cl3S Cl 0.29197(7) 0.35750(10) 0.50889(7) 0.0945(5) 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'
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'
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
_geom_angle_publ_flag
C6 C1 C2 119.6(2) . . ?
C6 C1 N2 121.3(2) . . ?
C2 C1 N2 119.0(2) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 C7 119.4(2) . . ?
C1 C2 C7 122.3(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119(2) . . ?
C2 C3 H3 119(2) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 115(2) . . ?
C5 C4 H4 125(2) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 120.2(17) . . ?
C4 C5 H5 119.2(17) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 118.6(18) . . ?
C1 C6 H6 121.1(18) . . ?
O1 C7 N1 120.1(2) . . ?
O1 C7 C2 121.3(2) . . ?
N1 C7 C2 118.6(2) . . ?
C7 N1 H1A 119(2) . . ?
C7 N1 H1B 121(2) . . ?
H1A N1 H1B 120(3) . . ?
O2 C8 N2 124.7(2) . . ?
O2 C8 C9 121.5(2) . . ?
N2 C8 C9 113.9(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 N2 C1 129.4(2) . . ?
C8 N2 H2 116(2) . . ?
C1 N2 H2 114(2) . . ?
C16 C11 N12 121.6(2) . . ?
C16 C11 C12 119.1(2) . . ?
N12 C11 C12 119.3(2) . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 C17 120.3(2) . . ?
C11 C12 C17 121.6(2) . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 115(2) . . ?
C12 C13 H13 123(2) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 124(2) . . ?
C13 C14 H14 116(2) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 114(3) . . ?
C14 C15 H15 125(3) . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 117(2) . . ?
C11 C16 H16 121(2) . . ?
O11 C17 N11 119.6(2) . . ?
O11 C17 C12 121.3(2) . . ?
N11 C17 C12 119.0(2) . . ?
C17 N11 H11A 117(3) . . ?
C17 N11 H11B 124(2) . . ?
H11A N11 H11B 117(4) . . ?
O12 C18 N12 124.2(3) . . ?
O12 C18 C19 121.5(3) . . ?
N12 C18 C19 114.3(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 N12 C11 129.9(2) . . ?
C18 N12 H12 119(3) . . ?
C11 N12 H12 109(3) . . ?
C26 C21 N22 121.7(2) . . ?
C26 C21 C22 119.3(2) . . ?
N22 C21 C22 119.0(2) . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C27 120.4(2) . . ?
C21 C22 C27 121.7(2) . . ?
C24 C23 C22 122.5(3) . . ?
C24 C23 H23 118.9(19) . . ?
C22 C23 H23 118.2(19) . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 118(2) . . ?
C25 C24 H24 123(2) . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 118(2) . . ?
C26 C25 H25 121(2) . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 124(2) . . ?
C21 C26 H26 115(2) . . ?
O21 C27 N21 120.8(2) . . ?
O21 C27 C22 121.5(2) . . ?
N21 C27 C22 117.7(2) . . ?
C27 N21 H21A 115(3) . . ?
C27 N21 H21B 129(2) . . ?
H21A N21 H21B 116(4) . . ?
O22 C28 N22 123.7(3) . . ?
O22 C28 C29 121.4(3) . . ?
N22 C28 C29 114.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 N22 C21 129.9(2) . . ?
C28 N22 H22 116(2) . . ?
C21 N22 H22 114(2) . . ?
C36 C31 N32 122.0(2) . . ?
C36 C31 C32 118.6(2) . . ?
N32 C31 C32 119.4(2) . . ?
C33 C32 C31 118.8(2) . . ?
C33 C32 C37 119.5(2) . . ?
C31 C32 C37 121.7(2) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 117(2) . . ?
C32 C33 H33 120(2) . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 121(2) . . ?
C33 C34 H34 119(2) . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 126(3) . . ?
C36 C35 H35 113(3) . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 121(2) . . ?
C31 C36 H36 118(2) . . ?
O31 C37 N31 120.3(2) . . ?
O31 C37 C32 121.1(2) . . ?
N31 C37 C32 118.6(2) . . ?
C37 N31 H31A 113(2) . . ?
C37 N31 H31B 127(2) . . ?
H31A N31 H31B 120(3) . . ?
O32 C38 N32 124.3(2) . . ?
O32 C38 C39 121.6(2) . . ?
N32 C38 C39 114.1(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 N32 C31 128.7(2) . . ?
C38 N32 H32 117.5(19) . . ?
C31 N32 H32 113.6(19) . . ?
C46 C41 N42 121.9(2) . . ?
C46 C41 C42 119.3(2) . . ?
N42 C41 C42 118.8(2) . . ?
C43 C42 C41 117.6(2) . . ?
C43 C42 C47 120.0(2) . . ?
C41 C42 C47 122.3(2) . . ?
C44 C43 C42 122.9(3) . . ?
C44 C43 H43 126(2) . . ?
C42 C43 H43 111(2) . . ?
C43 C44 C45 118.7(3) . . ?
C43 C44 H44 121(2) . . ?
C45 C44 H44 120(2) . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 117.9(19) . . ?
C46 C45 H45 121.0(19) . . ?
C45 C46 C41 120.4(3) . . ?
C45 C46 H46 118(3) . . ?
C41 C46 H46 122(3) . . ?
O41 C47 N41 119.7(2) . . ?
O41 C47 C42 121.8(2) . . ?
N41 C47 C42 118.5(2) . . ?
C47 N41 H41A 120(3) . . ?
C47 N41 H41B 125(2) . . ?
H41A N41 H41B 114(4) . . ?
O42 C48 N42 124.5(3) . . ?
O42 C48 C49 120.7(3) . . ?
N42 C48 C49 114.7(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 N42 C41 128.8(2) . . ?
C48 N42 H42 112(2) . . ?
C41 N42 H42 119(2) . . ?
N52 C51 C56 120.6(2) . . ?
N52 C51 C52 119.9(2) . . ?
C56 C51 C52 119.5(2) . . ?
C53 C52 C51 118.6(2) . . ?
C53 C52 C57 119.9(2) . . ?
C51 C52 C57 121.5(2) . . ?
C54 C53 C52 121.6(2) . . ?
C54 C53 H53 118.2(15) . . ?
C52 C53 H53 120.3(15) . . ?
C55 C54 C53 119.5(2) . . ?
C55 C54 H54 122(2) . . ?
C53 C54 H54 119(2) . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 H55 120(2) . . ?
C56 C55 H55 120(2) . . ?
C55 C56 C51 120.2(2) . . ?
C55 C56 H56 121(2) . . ?
C51 C56 H56 119(2) . . ?
O51 C57 N51 120.2(2) . . ?
O51 C57 C52 120.9(2) . . ?
N51 C57 C52 118.8(2) . . ?
C57 N51 H51A 118(2) . . ?
C57 N51 H51B 127(3) . . ?
H51A N51 H51B 115(3) . . ?
O52 C58 N52 123.9(2) . . ?
O52 C58 C59 121.1(2) . . ?
N52 C58 C59 114.9(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 N52 C51 128.1(2) . . ?
C58 N52 H52 113.9(19) . . ?
C51 N52 H52 117.2(19) . . ?
Cl2S C1S Cl3S 113.1(2) . . ?
Cl2S C1S Cl1S 113.5(2) . . ?
Cl3S C1S Cl1S 110.6(2) . . ?
Cl2S C1S H1SA 106.3 . . ?
Cl3S C1S H1SA 106.3 . . ?
Cl1S C1S H1SA 106.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.395(3) . ?
C1 C2 1.406(3) . ?
C1 N2 1.411(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.501(3) . ?
C3 C4 1.375(4) . ?
C3 H3 0.90(3) . ?
C4 C5 1.379(4) . ?
C4 H4 0.93(4) . ?
C5 C6 1.376(4) . ?
C5 H5 0.98(3) . ?
C6 H6 0.93(3) . ?
C7 O1 1.249(3) . ?
C7 N1 1.324(3) . ?
N1 H1A 0.87(3) . ?
N1 H1B 0.80(4) . ?
C8 O2 1.216(3) . ?
C8 N2 1.354(3) . ?
C8 C9 1.505(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N2 H2 0.81(3) . ?
C11 C16 1.396(4) . ?
C11 N12 1.398(3) . ?
C11 C12 1.413(4) . ?
C12 C13 1.395(4) . ?
C12 C17 1.495(3) . ?
C13 C14 1.380(4) . ?
C13 H13 0.88(4) . ?
C14 C15 1.378(4) . ?
C14 H14 0.98(4) . ?
C15 C16 1.364(4) . ?
C15 H15 0.87(5) . ?
C16 H16 0.90(4) . ?
C17 O11 1.240(3) . ?
C17 N11 1.329(3) . ?
N11 H11A 0.76(5) . ?
N11 H11B 0.78(3) . ?
C18 O12 1.214(3) . ?
C18 N12 1.350(4) . ?
C18 C19 1.505(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N12 H12 0.82(4) . ?
C21 C26 1.396(3) . ?
C21 N22 1.406(3) . ?
C21 C22 1.415(3) . ?
C22 C23 1.388(4) . ?
C22 C27 1.502(3) . ?
C23 C24 1.373(4) . ?
C23 H23 0.98(3) . ?
C24 C25 1.376(4) . ?
C24 H24 0.93(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.90(4) . ?
C26 H26 0.93(4) . ?
C27 O21 1.241(3) . ?
C27 N21 1.322(3) . ?
N21 H21A 0.77(4) . ?
N21 H21B 0.88(4) . ?
C28 O22 1.223(3) . ?
C28 N22 1.351(3) . ?
C28 C29 1.506(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N22 H22 0.82(3) . ?
C31 C36 1.396(4) . ?
C31 N32 1.402(3) . ?
C31 C32 1.410(3) . ?
C32 C33 1.393(4) . ?
C32 C37 1.510(3) . ?
C33 C34 1.380(4) . ?
C33 H33 0.97(3) . ?
C34 C35 1.368(4) . ?
C34 H34 0.95(4) . ?
C35 C36 1.369(4) . ?
C35 H35 0.86(5) . ?
C36 H36 0.82(4) . ?
C37 O31 1.242(3) . ?
C37 N31 1.326(3) . ?
N31 H31A 0.86(3) . ?
N31 H31B 0.89(4) . ?
C38 O32 1.217(3) . ?
C38 N32 1.363(3) . ?
C38 C39 1.499(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N32 H32 0.88(3) . ?
C41 C46 1.397(4) . ?
C41 N42 1.400(3) . ?
C41 C42 1.412(3) . ?
C42 C43 1.393(4) . ?
C42 C47 1.492(3) . ?
C43 C44 1.371(4) . ?
C43 H43 0.94(4) . ?
C44 C45 1.374(4) . ?
C44 H44 1.02(4) . ?
C45 C46 1.377(4) . ?
C45 H45 0.96(3) . ?
C46 H46 0.94(5) . ?
C47 O41 1.246(3) . ?
C47 N41 1.328(3) . ?
N41 H41A 0.79(4) . ?
N41 H41B 0.83(4) . ?
C48 O42 1.221(4) . ?
C48 N42 1.349(3) . ?
C48 C49 1.505(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N42 H42 0.85(4) . ?
C51 N52 1.402(3) . ?
C51 C56 1.403(3) . ?
C51 C52 1.405(3) . ?
C52 C53 1.387(3) . ?
C52 C57 1.507(3) . ?
C53 C54 1.386(4) . ?
C53 H53 0.94(3) . ?
C54 C55 1.376(4) . ?
C54 H54 0.98(4) . ?
C55 C56 1.384(4) . ?
C55 H55 1.08(4) . ?
C56 H56 0.96(3) . ?
C57 O51 1.248(3) . ?
C57 N51 1.324(3) . ?
N51 H51A 0.87(4) . ?
N51 H51B 0.81(4) . ?
C58 O52 1.216(3) . ?
C58 N52 1.355(3) . ?
C58 C59 1.503(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N52 H52 0.81(3) . ?
C1S Cl2S 1.684(4) . ?
C1S Cl3S 1.728(4) . ?
C1S Cl1S 1.735(4) . ?
C1S H1SA 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.81(3) 1.94(4) 2.624(3) 142(3) .
N12 H12 O11 0.82(4) 1.86(4) 2.590(3) 148(4) .
N22 H22 O21 0.82(3) 1.91(3) 2.605(3) 142(3) .
N32 H32 O31 0.88(3) 1.86(3) 2.605(3) 141(3) .
N42 H42 O41 0.85(4) 1.94(3) 2.611(3) 135(3) .
N52 H52 O51 0.81(3) 1.96(3) 2.604(3) 136(2) .
N1 H1A O31 0.87(3) 2.07(3) 2.931(3) 173(3) .
N1 H1B O52 0.80(4) 2.22(4) 2.987(3) 161(3) 5_554
C3 H3 O52 0.90(3) 2.44(4) 3.292(3) 160(3) 5_554
N11 H11A O41 0.76(5) 2.22(5) 2.985(3) 178(5) 5_564
N11 H11B O2 0.78(3) 2.18(3) 2.949(3) 168(3) 5_664
C13 H13 O2 0.88(4) 2.48(4) 3.332(3) 164(3) 5_664
N21 H21A O51 0.77(4) 2.16(4) 2.903(3) 163(4) .
N21 H21B O12 0.88(4) 2.10(4) 2.982(3) 177(4) 2_665
C23 H23 O12 0.98(3) 2.35(3) 3.247(3) 152(3) 2_665
N31 H31A O1 0.86(3) 2.07(4) 2.929(3) 172(3) .
N31 H31B O22 0.89(4) 2.09(4) 2.970(3) 174(3) 5_454
C33 H33 O22 0.97(3) 2.34(3) 3.242(3) 154(3) 5_454
N41 H41A O11 0.79(4) 2.12(4) 2.898(3) 172(4) 6_655
N41 H41B O32 0.83(4) 2.16(4) 2.978(3) 171(4) .
C43 H43 O32 0.94(4) 2.31(4) 3.243(3) 171(3) .
N51 H51A O21 0.87(4) 2.04(4) 2.912(3) 179(4) .
N51 H51B O42 0.81(4) 2.15(4) 2.951(3) 170(4) 6_655
C53 H53 O42 0.94(3) 2.43(3) 3.323(4) 160(2) 6_655
C1S H1SA O52 1.00 2.66 3.493(5) 140.7 .
C5 H5 Cl2S 0.98(3) 2.80(3) 3.438(3) 124(2) 3_554
C25 H25 Cl3S 0.90(4) 2.85(4) 3.590(3) 141(3) 5_564
C45 H45 Cl1S 0.96(3) 2.82(3) 3.529(3) 131(2) 3_564
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(4) . . . . ?
N2 C1 C2 C3 179.4(2) . . . . ?
C6 C1 C2 C7 179.6(2) . . . . ?
N2 C1 C2 C7 -0.6(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C7 C2 C3 C4 179.9(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
N2 C1 C6 C5 -179.9(3) . . . . ?
C3 C2 C7 O1 -168.6(3) . . . . ?
C1 C2 C7 O1 11.4(4) . . . . ?
C3 C2 C7 N1 11.8(4) . . . . ?
C1 C2 C7 N1 -168.2(3) . . . . ?
O2 C8 N2 C1 2.2(5) . . . . ?
C9 C8 N2 C1 -177.8(3) . . . . ?
C6 C1 N2 C8 -9.9(4) . . . . ?
C2 C1 N2 C8 170.4(3) . . . . ?
C16 C11 C12 C13 2.0(4) . . . . ?
N12 C11 C12 C13 -178.8(3) . . . . ?
C16 C11 C12 C17 -177.5(3) . . . . ?
N12 C11 C12 C17 1.7(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C17 C12 C13 C14 179.0(3) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
N12 C11 C16 C15 178.6(3) . . . . ?
C12 C11 C16 C15 -2.2(5) . . . . ?
C13 C12 C17 O11 -179.8(3) . . . . ?
C11 C12 C17 O11 -0.4(4) . . . . ?
C13 C12 C17 N11 -0.9(4) . . . . ?
C11 C12 C17 N11 178.6(3) . . . . ?
O12 C18 N12 C11 5.7(5) . . . . ?
C19 C18 N12 C11 -174.2(3) . . . . ?
C16 C11 N12 C18 -12.4(5) . . . . ?
C12 C11 N12 C18 168.4(3) . . . . ?
C26 C21 C22 C23 1.1(4) . . . . ?
N22 C21 C22 C23 -178.7(3) . . . . ?
C26 C21 C22 C27 -179.9(3) . . . . ?
N22 C21 C22 C27 0.2(4) . . . . ?
C21 C22 C23 C24 -1.6(5) . . . . ?
C27 C22 C23 C24 179.5(3) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
N22 C21 C26 C25 179.4(3) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
C23 C22 C27 O21 170.8(3) . . . . ?
C21 C22 C27 O21 -8.1(5) . . . . ?
C23 C22 C27 N21 -9.8(4) . . . . ?
C21 C22 C27 N21 171.3(3) . . . . ?
O22 C28 N22 C21 3.3(5) . . . . ?
C29 C28 N22 C21 -177.1(3) . . . . ?
C26 C21 N22 C28 5.3(5) . . . . ?
C22 C21 N22 C28 -174.9(3) . . . . ?
C36 C31 C32 C33 1.8(5) . . . . ?
N32 C31 C32 C33 -179.4(3) . . . . ?
C36 C31 C32 C37 -176.2(3) . . . . ?
N32 C31 C32 C37 2.7(4) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C37 C32 C33 C34 178.0(3) . . . . ?
C32 C33 C34 C35 -2.0(6) . . . . ?
C33 C34 C35 C36 2.3(6) . . . . ?
C34 C35 C36 C31 -0.5(7) . . . . ?
N32 C31 C36 C35 179.6(4) . . . . ?
C32 C31 C36 C35 -1.5(6) . . . . ?
C33 C32 C37 O31 174.6(3) . . . . ?
C31 C32 C37 O31 -7.5(4) . . . . ?
C33 C32 C37 N31 -5.3(4) . . . . ?
C31 C32 C37 N31 172.6(3) . . . . ?
O32 C38 N32 C31 1.4(5) . . . . ?
C39 C38 N32 C31 -178.2(3) . . . . ?
C36 C31 N32 C38 -9.4(5) . . . . ?
C32 C31 N32 C38 171.8(3) . . . . ?
C46 C41 C42 C43 2.3(4) . . . . ?
N42 C41 C42 C43 -177.4(3) . . . . ?
C46 C41 C42 C47 -179.8(3) . . . . ?
N42 C41 C42 C47 0.5(4) . . . . ?
C41 C42 C43 C44 -1.5(5) . . . . ?
C47 C42 C43 C44 -179.4(3) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
C43 C44 C45 C46 0.6(6) . . . . ?
C44 C45 C46 C41 0.2(6) . . . . ?
N42 C41 C46 C45 177.9(3) . . . . ?
C42 C41 C46 C45 -1.7(5) . . . . ?
C43 C42 C47 O41 -179.5(3) . . . . ?
C41 C42 C47 O41 2.7(4) . . . . ?
C43 C42 C47 N41 0.1(4) . . . . ?
C41 C42 C47 N41 -177.7(3) . . . . ?
O42 C48 N42 C41 0.7(6) . . . . ?
C49 C48 N42 C41 -177.1(3) . . . . ?
C46 C41 N42 C48 -8.2(5) . . . . ?
C42 C41 N42 C48 171.5(3) . . . . ?
N52 C51 C52 C53 178.3(3) . . . . ?
C56 C51 C52 C53 -4.5(4) . . . . ?
N52 C51 C52 C57 -3.3(4) . . . . ?
C56 C51 C52 C57 174.0(3) . . . . ?
C51 C52 C53 C54 2.7(5) . . . . ?
C57 C52 C53 C54 -175.8(3) . . . . ?
C52 C53 C54 C55 1.1(5) . . . . ?
C53 C54 C55 C56 -3.1(5) . . . . ?
C54 C55 C56 C51 1.2(5) . . . . ?
N52 C51 C56 C55 179.8(3) . . . . ?
C52 C51 C56 C55 2.6(4) . . . . ?
C53 C52 C57 O51 -172.5(3) . . . . ?
C51 C52 C57 O51 9.1(4) . . . . ?
C53 C52 C57 N51 9.4(4) . . . . ?
C51 C52 C57 N51 -169.0(3) . . . . ?
O52 C58 N52 C51 0.3(5) . . . . ?
C59 C58 N52 C51 178.8(3) . . . . ?
C56 C51 N52 C58 22.0(4) . . . . ?
C52 C51 N52 C58 -160.8(3) . . . . ?
