#------------------------------------------------------------------------------
#$Date: 2025-11-05 02:35:28 +0200 (Wed, 05 Nov 2025) $
#$Revision: 303173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/12/7251214.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_7251214
loop_
_publ_author_name
'Trollip, Danica B.'
'Barton, Benita'
'Caira, Mino R.'
'Hosten, Eric Cyriel'
_publ_section_title
;
 Chloro-containing host compounds with fused tricyclic moieties and
 diamino linkers: host ability and affinity behaviour in
 pyridine/methylpyridines
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00969C
_journal_year                    2025
_chemical_formula_moiety         '2(C40 H30 Cl2 N2 S2), C6 H7 N'
_chemical_formula_sum            'C86 H67 Cl4 N5 S4'
_chemical_formula_weight         1440.48
_chemical_name_systematic
;
N,N'-bis(9-(4-chlorophenyl)-9-thioxanthenyl)-ethylenediamine
;
_chemical_temperature_decomposition 338.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-26 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                113.227(4)
_cell_angle_beta                 94.356(4)
_cell_angle_gamma                90.072(4)
_cell_formula_units_Z            4
_cell_length_a                   11.2571(9)
_cell_length_b                   23.2434(19)
_cell_length_c                   29.357(3)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.31
_cell_volume                     7034.3(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2019/3 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            394762
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         1.908
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             70
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00074(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         28832
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+23.3710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24209
_reflns_number_total             28832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00969c2.cif
_cod_data_source_block           aq043
_cod_original_cell_volume        7034.3(10)
_cod_database_code               7251214
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl11 Cl 1.14554(17) -0.07712(8) 0.43488(8) 0.0635(5) Uani 1 1 d . . . . .
Cl12 Cl 0.05650(17) 0.32748(8) 0.27303(7) 0.0542(4) Uani 1 1 d . . . . .
Cl21 Cl 0.95157(15) 0.56212(8) 0.23789(8) 0.0574(4) Uani 1 1 d . . . . .
Cl22 Cl -0.13520(16) -0.01702(7) 0.06367(7) 0.0558(4) Uani 1 1 d . . . . .
Cl31 Cl 0.99795(19) 0.41138(8) 0.41399(8) 0.0634(5) Uani 1 1 d . . . . .
Cl32 Cl 0.07457(16) 0.82805(8) 0.27462(8) 0.0575(5) Uani 1 1 d . . . . .
Cl41 Cl 0.93110(15) 1.05399(7) 0.21852(7) 0.0484(4) Uani 1 1 d . . . . .
Cl42 Cl -0.0051(2) 0.49749(8) 0.08919(8) 0.0695(5) Uani 1 1 d . . . . .
S11 S 0.89407(14) 0.23869(7) 0.50271(5) 0.0415(3) Uani 1 1 d . . . . .
S12 S 0.31532(16) -0.03034(8) 0.19381(7) 0.0498(4) Uani 1 1 d . . . . .
S21 S 0.69273(16) 0.26525(8) 0.29684(6) 0.0456(4) Uani 1 1 d . . . . .
S22 S 0.09765(13) 0.23280(7) -0.00728(5) 0.0380(3) Uani 1 1 d . . . . .
S31 S 0.72667(14) 0.79506(7) 0.45753(6) 0.0424(3) Uani 1 1 d . . . . .
S32 S 0.30891(16) 0.46854(7) 0.20364(6) 0.0467(4) Uani 1 1 d . . . . .
S41 S 0.70467(18) 0.78050(10) 0.30738(7) 0.0590(5) Uani 1 1 d . . . . .
S42 S 0.28142(14) 0.83714(6) 0.04718(6) 0.0412(3) Uani 1 1 d . . . . .
N5 N 0.5915(5) 0.5968(3) 0.0443(2) 0.0476(12) Uani 1 1 d . . . . .
N6 N 0.4160(5) 0.5535(3) 0.45637(19) 0.0461(12) Uani 1 1 d . . . . .
N11 N 0.7161(4) 0.0809(2) 0.36701(17) 0.0351(10) Uani 1 1 d D . . . .
N12 N 0.4826(4) 0.1413(2) 0.30314(17) 0.0328(10) Uani 1 1 d D . . . .
N21 N 0.5273(4) 0.3360(2) 0.19139(17) 0.0268(9) Uani 1 1 d D . . . .
N22 N 0.2852(4) 0.2147(2) 0.12889(17) 0.0317(9) Uani 1 1 d D . . . .
N31 N 0.6715(4) 0.6386(2) 0.38853(16) 0.0305(9) Uani 1 1 d D . . . .
N32 N 0.4954(4) 0.6391(2) 0.30736(16) 0.0279(9) Uani 1 1 d D . . . .
N41 N 0.5105(4) 0.8354(2) 0.19716(17) 0.0280(9) Uani 1 1 d D . . . .
N42 N 0.3345(4) 0.7491(2) 0.11705(16) 0.0293(9) Uani 1 1 d D . . . .
C11 C 0.8035(5) 0.1111(2) 0.40983(18) 0.0301(11) Uani 1 1 d . . . . .
C12 C 0.6363(6) 0.1254(3) 0.3566(2) 0.0423(14) Uani 1 1 d . . . . .
H12A H 0.684773 0.159666 0.354527 0.051 Uiso 1 1 calc R U . . .
H12B H 0.585014 0.144022 0.384412 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5602(6) 0.0945(3) 0.3096(2) 0.0422(14) Uani 1 1 d . . . . .
H13A H 0.610296 0.077184 0.281283 0.051 Uiso 1 1 calc R U . . .
H13B H 0.511854 0.059760 0.311034 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3815(5) 0.1173(2) 0.26558(19) 0.0270(10) Uani 1 1 d . . . . .
C21 C 0.6292(4) 0.3470(2) 0.22884(18) 0.0258(10) Uani 1 1 d . . . . .
C22 C 0.4461(5) 0.2829(3) 0.1853(2) 0.0338(12) Uani 1 1 d . . . . .
H22A H 0.399539 0.293633 0.214680 0.041 Uiso 1 1 calc R U . . .
H22B H 0.492361 0.245407 0.181827 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3628(5) 0.2698(3) 0.1387(2) 0.0373(12) Uani 1 1 d . . . . .
H23A H 0.313557 0.306616 0.143179 0.045 Uiso 1 1 calc R U . . .
H23B H 0.410199 0.262230 0.109902 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1953(4) 0.2013(2) 0.08620(19) 0.0275(10) Uani 1 1 d . . . . .
C31 C 0.7812(5) 0.6531(2) 0.42276(18) 0.0288(10) Uani 1 1 d . . . . .
C32 C 0.6904(5) 0.6168(3) 0.33587(19) 0.0324(11) Uani 1 1 d . . . . .
H32A H 0.751892 0.584620 0.327764 0.039 Uiso 1 1 calc R U . . .
H32B H 0.720234 0.652269 0.328849 0.039 Uiso 1 1 calc R U . . .
C33 C 0.5790(5) 0.5898(3) 0.3039(2) 0.0342(12) Uani 1 1 d . . . . .
H33A H 0.597921 0.567691 0.268909 0.041 Uiso 1 1 calc R U . . .
H33B H 0.541925 0.558884 0.314441 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3869(4) 0.6160(2) 0.27324(19) 0.0254(10) Uani 1 1 d . . . . .
C41 C 0.6187(4) 0.8490(3) 0.23212(19) 0.0277(11) Uani 1 1 d . . . . .
C42 C 0.4306(4) 0.7884(3) 0.2020(2) 0.0315(11) Uani 1 1 d . . . . .
H42A H 0.413646 0.801639 0.237251 0.038 Uiso 1 1 calc R U . . .
H42B H 0.470271 0.747770 0.191804 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3141(4) 0.7806(2) 0.16988(19) 0.0308(11) Uani 1 1 d . . . . .
H43A H 0.255635 0.755518 0.178627 0.037 Uiso 1 1 calc R U . . .
H43B H 0.280666 0.822166 0.176265 0.037 Uiso 1 1 calc R U . . .
C44 C 0.2236(4) 0.7309(2) 0.08267(18) 0.0258(10) Uani 1 1 d . . . . .
C51 C 0.6668(5) 0.5674(3) 0.0099(2) 0.0388(12) Uani 1 1 d . . . . .
C52 C 0.7122(6) 0.5941(3) -0.0201(2) 0.0497(15) Uani 1 1 d . . . . .
H52 H 0.767422 0.572736 -0.043507 0.060 Uiso 1 1 calc R U . . .
C53 C 0.6743(7) 0.6532(4) -0.0148(3) 0.0597(19) Uani 1 1 d . . . . .
H53 H 0.700610 0.672182 -0.035734 0.072 Uiso 1 1 calc R U . . .
C54 C 0.5997(7) 0.6833(3) 0.0205(3) 0.064(2) Uani 1 1 d . . . . .
H54 H 0.575335 0.724334 0.025374 0.077 Uiso 1 1 calc R U . . .
C55 C 0.5594(6) 0.6540(3) 0.0492(3) 0.0535(16) Uani 1 1 d . . . . .
H55 H 0.506411 0.675475 0.073600 0.064 Uiso 1 1 calc R U . . .
C57 C 0.6991(7) 0.5034(3) 0.0055(3) 0.0624(19) Uani 1 1 d . . . . .
H57A H 0.752707 0.485590 -0.021082 0.094 Uiso 1 1 calc R U . . .
H57B H 0.626709 0.476682 -0.002432 0.094 Uiso 1 1 calc R U . . .
H57C H 0.739229 0.505815 0.037026 0.094 Uiso 1 1 calc R U . . .
C61 C 0.3371(5) 0.5553(3) 0.4887(2) 0.0422(13) Uani 1 1 d . . . . .
C62 C 0.2898(6) 0.6114(3) 0.5199(3) 0.0538(17) Uani 1 1 d . . . . .
H62 H 0.232685 0.611502 0.542108 0.065 Uiso 1 1 calc R U . . .
C63 C 0.3276(7) 0.6664(4) 0.5176(3) 0.0602(19) Uani 1 1 d . . . . .
H63 H 0.298648 0.705285 0.538976 0.072 Uiso 1 1 calc R U . . .
C64 C 0.4080(7) 0.6644(4) 0.4840(3) 0.063(2) Uani 1 1 d . . . . .
H64 H 0.434606 0.701757 0.481424 0.075 Uiso 1 1 calc R U . . .
C65 C 0.4490(6) 0.6072(4) 0.4541(3) 0.0566(17) Uani 1 1 d . . . . .
H65 H 0.503587 0.605940 0.430592 0.068 Uiso 1 1 calc R U . . .
C67 C 0.3032(7) 0.4937(3) 0.4902(3) 0.0602(18) Uani 1 1 d . . . . .
H67A H 0.291680 0.461777 0.456210 0.090 Uiso 1 1 calc R U . . .
H67B H 0.228888 0.497751 0.506447 0.090 Uiso 1 1 calc R U . . .
H67C H 0.366673 0.481439 0.508949 0.090 Uiso 1 1 calc R U . . .
C111 C 0.8806(5) 0.1610(2) 0.4018(2) 0.0328(11) Uani 1 1 d . . . . .
C112 C 0.9212(5) 0.2176(2) 0.4402(2) 0.0349(12) Uani 1 1 d . . . . .
C113 C 0.9934(6) 0.2601(3) 0.4301(2) 0.0481(15) Uani 1 1 d . . . . .
H113 H 1.019423 0.298691 0.456313 0.058 Uiso 1 1 calc R U . . .
C114 C 1.0265(6) 0.2464(3) 0.3830(3) 0.0502(16) Uani 1 1 d . . . . .
H114 H 1.074746 0.275503 0.376573 0.060 Uiso 1 1 calc R U . . .
C115 C 0.9893(6) 0.1903(3) 0.3451(3) 0.0500(16) Uani 1 1 d . . . . .
H115 H 1.012138 0.180295 0.312444 0.060 Uiso 1 1 calc R U . . .
C116 C 0.9181(6) 0.1483(3) 0.3550(2) 0.0448(14) Uani 1 1 d . . . . .
H116 H 0.894296 0.109441 0.328717 0.054 Uiso 1 1 calc R U . . .
C121 C 0.7364(5) 0.1362(3) 0.45656(19) 0.0340(11) Uani 1 1 d . . . . .
C122 C 0.7727(5) 0.1897(3) 0.4988(2) 0.0371(12) Uani 1 1 d . . . . .
C123 C 0.7080(6) 0.2074(3) 0.5416(2) 0.0452(14) Uani 1 1 d . . . . .
H123 H 0.731482 0.244437 0.569854 0.054 Uiso 1 1 calc R U . . .
C124 C 0.6130(6) 0.1720(4) 0.5428(3) 0.0550(17) Uani 1 1 d . . . . .
H124 H 0.571998 0.183749 0.572089 0.066 Uiso 1 1 calc R U . . .
C125 C 0.5759(6) 0.1191(3) 0.5016(3) 0.0530(16) Uani 1 1 d . . . . .
H125 H 0.508338 0.095025 0.502355 0.064 Uiso 1 1 calc R U . . .
C126 C 0.6368(5) 0.1009(3) 0.4593(2) 0.0446(14) Uani 1 1 d . . . . .
H126 H 0.611186 0.063833 0.431413 0.053 Uiso 1 1 calc R U . . .
C131 C 0.8872(5) 0.0615(3) 0.41527(19) 0.0329(11) Uani 1 1 d . . . . .
C132 C 0.9915(5) 0.0814(3) 0.4464(2) 0.0401(13) Uani 1 1 d . . . . .
H132 H 1.010062 0.124991 0.463099 0.048 Uiso 1 1 calc R U . . .
C133 C 1.0689(5) 0.0390(3) 0.4536(2) 0.0437(14) Uani 1 1 d . . . . .
H133 H 1.138669 0.053148 0.475819 0.052 Uiso 1 1 calc R U . . .
C134 C 1.0428(6) -0.0250(3) 0.4278(2) 0.0417(13) Uani 1 1 d . . . . .
C135 C 0.9421(6) -0.0458(3) 0.3967(2) 0.0448(15) Uani 1 1 d . . . . .
H135 H 0.925987 -0.089490 0.378797 0.054 Uiso 1 1 calc R U . . .
C136 C 0.8619(5) -0.0024(3) 0.3911(2) 0.0396(13) Uani 1 1 d . . . . .
H136 H 0.789576 -0.016790 0.370589 0.047 Uiso 1 1 calc R U . . .
C141 C 0.3061(5) 0.0745(3) 0.2817(2) 0.0329(12) Uani 1 1 d . . . . .
C142 C 0.2776(5) 0.0116(3) 0.2542(2) 0.0382(13) Uani 1 1 d . . . . .
C143 C 0.2134(6) -0.0242(3) 0.2741(3) 0.0483(16) Uani 1 1 d . . . . .
H143 H 0.196479 -0.067473 0.254976 0.058 Uiso 1 1 calc R U . . .
C144 C 0.1752(6) 0.0039(4) 0.3216(3) 0.0535(17) Uani 1 1 d . . . . .
H144 H 0.132383 -0.020161 0.334973 0.064 Uiso 1 1 calc R U . . .
C145 C 0.1995(6) 0.0667(4) 0.3492(3) 0.0543(18) Uani 1 1 d . . . . .
H145 H 0.173990 0.086183 0.381726 0.065 Uiso 1 1 calc R U . . .
C146 C 0.2613(7) 0.1011(3) 0.3291(2) 0.0487(16) Uani 1 1 d . . . . .
H146 H 0.274494 0.144770 0.348028 0.058 Uiso 1 1 calc R U . . .
C151 C 0.4216(4) 0.0861(2) 0.21263(19) 0.0279(11) Uani 1 1 d . . . . .
C152 C 0.3963(5) 0.0251(3) 0.1802(2) 0.0317(11) Uani 1 1 d . . . . .
C153 C 0.4351(6) 0.0018(3) 0.1324(2) 0.0453(15) Uani 1 1 d . . . . .
H153 H 0.416257 -0.040384 0.110473 0.054 Uiso 1 1 calc R U . . .
C154 C 0.5011(5) 0.0402(3) 0.1168(2) 0.0440(14) Uani 1 1 d . . . . .
H154 H 0.527274 0.024363 0.084270 0.053 Uiso 1 1 calc R U . . .
C155 C 0.5288(5) 0.1020(3) 0.1492(2) 0.0417(14) Uani 1 1 d . . . . .
H155 H 0.575499 0.128405 0.139248 0.050 Uiso 1 1 calc R U . . .
C156 C 0.4872(6) 0.1241(3) 0.1958(2) 0.0385(13) Uani 1 1 d . . . . .
H156 H 0.503659 0.166732 0.217369 0.046 Uiso 1 1 calc R U . . .
C161 C 0.3044(5) 0.1727(3) 0.26725(19) 0.0291(11) Uani 1 1 d . . . . .
C162 C 0.1992(5) 0.1608(3) 0.2359(2) 0.0327(12) Uani 1 1 d . . . . .
H162 H 0.178826 0.119081 0.213259 0.039 Uiso 1 1 calc R U . . .
C163 C 0.1238(5) 0.2087(3) 0.2373(2) 0.0369(13) Uani 1 1 d . . . . .
H163 H 0.052523 0.199985 0.215932 0.044 Uiso 1 1 calc R U . . .
C164 C 0.1543(5) 0.2683(3) 0.2700(2) 0.0360(12) Uani 1 1 d . . . . .
C165 C 0.2567(6) 0.2828(3) 0.3002(2) 0.0388(13) Uani 1 1 d . . . . .
H165 H 0.276855 0.324920 0.321924 0.047 Uiso 1 1 calc R U . . .
C166 C 0.3327(5) 0.2339(3) 0.2988(2) 0.0366(13) Uani 1 1 d . . . . .
H166 H 0.404509 0.243393 0.319884 0.044 Uiso 1 1 calc R U . . .
C211 C 0.5873(4) 0.3654(3) 0.2815(2) 0.0296(11) Uani 1 1 d . . . . .
C212 C 0.6097(5) 0.3322(3) 0.3120(2) 0.0333(12) Uani 1 1 d . . . . .
C213 C 0.5687(6) 0.3551(3) 0.3598(2) 0.0442(15) Uani 1 1 d . . . . .
H213 H 0.585846 0.332806 0.380493 0.053 Uiso 1 1 calc R U . . .
C214 C 0.5060(6) 0.4076(3) 0.3773(2) 0.0476(16) Uani 1 1 d . . . . .
H214 H 0.478880 0.421918 0.409688 0.057 Uiso 1 1 calc R U . . .
C215 C 0.4813(6) 0.4407(3) 0.3471(2) 0.0457(15) Uani 1 1 d . . . . .
H215 H 0.437688 0.477968 0.358992 0.055 Uiso 1 1 calc R U . . .
C216 C 0.5203(5) 0.4191(3) 0.3003(2) 0.0352(12) Uani 1 1 d . . . . .
H216 H 0.501205 0.441515 0.279864 0.042 Uiso 1 1 calc R U . . .
C221 C 0.7028(4) 0.2884(2) 0.21066(19) 0.0277(11) Uani 1 1 d . . . . .
C222 C 0.7300(4) 0.2506(3) 0.2366(2) 0.0300(11) Uani 1 1 d . . . . .
C223 C 0.7936(5) 0.1963(3) 0.2142(3) 0.0433(15) Uani 1 1 d . . . . .
H223 H 0.814738 0.171599 0.232661 0.052 Uiso 1 1 calc R U . . .
C224 C 0.8261(5) 0.1776(3) 0.1670(3) 0.0469(16) Uani 1 1 d . . . . .
H224 H 0.865430 0.139394 0.151949 0.056 Uiso 1 1 calc R U . . .
C225 C 0.8008(5) 0.2157(3) 0.1413(2) 0.0429(14) Uani 1 1 d . . . . .
H225 H 0.825321 0.204400 0.108738 0.051 Uiso 1 1 calc R U . . .
C226 C 0.7403(5) 0.2696(3) 0.1630(2) 0.0356(12) Uani 1 1 d . . . . .
H226 H 0.723288 0.294958 0.144823 0.043 Uiso 1 1 calc R U . . .
C231 C 0.7085(4) 0.4021(2) 0.23002(19) 0.0237(10) Uani 1 1 d . . . . .
C232 C 0.6838(5) 0.4332(3) 0.1983(2) 0.0317(11) Uani 1 1 d . . . . .
H232 H 0.615868 0.420683 0.174942 0.038 Uiso 1 1 calc R U . . .
C233 C 0.7582(5) 0.4822(3) 0.2009(2) 0.0387(13) Uani 1 1 d . . . . .
H233 H 0.740795 0.503338 0.179399 0.046 Uiso 1 1 calc R U . . .
C234 C 0.8575(5) 0.5003(3) 0.2346(2) 0.0348(12) Uani 1 1 d . . . . .
C235 C 0.8839(5) 0.4704(3) 0.2664(2) 0.0350(12) Uani 1 1 d . . . . .
H235 H 0.952166 0.482917 0.289572 0.042 Uiso 1 1 calc R U . . .
C236 C 0.8079(5) 0.4213(3) 0.2636(2) 0.0328(12) Uani 1 1 d . . . . .
H236 H 0.825079 0.400529 0.285385 0.039 Uiso 1 1 calc R U . . .
C241 C 0.1165(4) 0.2582(2) 0.0935(2) 0.0286(10) Uani 1 1 d . . . . .
C242 C 0.0741(4) 0.2744(2) 0.0553(2) 0.0303(11) Uani 1 1 d . . . . .
C243 C -0.0001(5) 0.3258(3) 0.0648(2) 0.0392(13) Uani 1 1 d . . . . .
H243 H -0.028909 0.337039 0.038267 0.047 Uiso 1 1 calc R U . . .
C244 C -0.0313(6) 0.3597(3) 0.1120(3) 0.0457(15) Uani 1 1 d . . . . .
H244 H -0.081895 0.394183 0.118006 0.055 Uiso 1 1 calc R U . . .
C245 C 0.0104(5) 0.3438(3) 0.1506(2) 0.0418(14) Uani 1 1 d . . . . .
H245 H -0.011032 0.367411 0.183316 0.050 Uiso 1 1 calc R U . . .
C246 C 0.0839(5) 0.2935(3) 0.1416(2) 0.0376(12) Uani 1 1 d . . . . .
H246 H 0.112499 0.282639 0.168389 0.045 Uiso 1 1 calc R U . . .
C251 C 0.2616(4) 0.1799(2) 0.0390(2) 0.0304(11) Uani 1 1 d . . . . .
C252 C 0.2231(5) 0.1899(2) -0.0032(2) 0.0314(11) Uani 1 1 d . . . . .
C253 C 0.2831(5) 0.1647(3) -0.0467(2) 0.0423(13) Uani 1 1 d . . . . .
H253 H 0.255644 0.171959 -0.075278 0.051 Uiso 1 1 calc R U . . .
C254 C 0.3813(6) 0.1295(3) -0.0478(2) 0.0437(14) Uani 1 1 d . . . . .
H254 H 0.421219 0.111900 -0.077406 0.052 Uiso 1 1 calc R U . . .
C255 C 0.4222(5) 0.1195(3) -0.0061(2) 0.0460(14) Uani 1 1 d . . . . .
H255 H 0.490905 0.095534 -0.006741 0.055 Uiso 1 1 calc R U . . .
C256 C 0.3628(5) 0.1444(3) 0.0368(2) 0.0378(12) Uani 1 1 d . . . . .
H256 H 0.391566 0.137310 0.065334 0.045 Uiso 1 1 calc R U . . .
C261 C 0.1135(4) 0.1452(2) 0.08152(19) 0.0270(10) Uani 1 1 d . . . . .
C262 C 0.1430(5) 0.1052(3) 0.1049(2) 0.0346(12) Uani 1 1 d . . . . .
H262 H 0.216396 0.111997 0.124798 0.041 Uiso 1 1 calc R U . . .
C263 C 0.0682(5) 0.0555(3) 0.0998(2) 0.0385(13) Uani 1 1 d . . . . .
H263 H 0.089126 0.029175 0.116849 0.046 Uiso 1 1 calc R U . . .
C264 C -0.0372(5) 0.0443(2) 0.0699(2) 0.0364(12) Uani 1 1 d . . . . .
C265 C -0.0674(5) 0.0817(3) 0.0446(2) 0.0361(12) Uani 1 1 d . . . . .
H265 H -0.138637 0.073177 0.023175 0.043 Uiso 1 1 calc R U . . .
C266 C 0.0078(5) 0.1322(3) 0.0509(2) 0.0360(12) Uani 1 1 d . . . . .
H266 H -0.013393 0.158499 0.033859 0.043 Uiso 1 1 calc R U . . .
C311 C 0.8656(5) 0.6949(3) 0.40938(19) 0.0307(11) Uani 1 1 d . . . . .
C312 C 0.8459(5) 0.7581(3) 0.4228(2) 0.0336(11) Uani 1 1 d . . . . .
C313 C 0.9174(5) 0.7963(3) 0.4082(2) 0.0418(13) Uani 1 1 d . . . . .
H313 H 0.904055 0.839837 0.419259 0.050 Uiso 1 1 calc R U . . .
C314 C 1.0070(5) 0.7702(3) 0.3778(2) 0.0410(13) Uani 1 1 d . . . . .
H314 H 1.054672 0.795639 0.367308 0.049 Uiso 1 1 calc R U . . .
C315 C 1.0277(5) 0.7068(3) 0.3624(2) 0.0406(13) Uani 1 1 d . . . . .
H315 H 1.089161 0.688638 0.341260 0.049 Uiso 1 1 calc R U . . .
C316 C 0.9583(5) 0.6700(3) 0.3782(2) 0.0324(11) Uani 1 1 d . . . . .
H316 H 0.973563 0.626684 0.367626 0.039 Uiso 1 1 calc R U . . .
C321 C 0.7408(5) 0.6869(2) 0.47565(19) 0.0308(11) Uani 1 1 d . . . . .
C322 C 0.7089(5) 0.7497(3) 0.4927(2) 0.0364(12) Uani 1 1 d . . . . .
C323 C 0.6607(6) 0.7792(3) 0.5383(2) 0.0460(14) Uani 1 1 d . . . . .
H323 H 0.639030 0.821691 0.549079 0.055 Uiso 1 1 calc R U . . .
C324 C 0.6445(6) 0.7462(3) 0.5679(2) 0.0483(15) Uani 1 1 d . . . . .
H324 H 0.608811 0.765632 0.598363 0.058 Uiso 1 1 calc R U . . .
C325 C 0.6799(6) 0.6855(3) 0.5531(2) 0.0485(16) Uani 1 1 d . . . . .
H325 H 0.671936 0.663545 0.573987 0.058 Uiso 1 1 calc R U . . .
C326 C 0.7275(5) 0.6562(3) 0.5075(2) 0.0386(12) Uani 1 1 d . . . . .
H326 H 0.751583 0.614101 0.497690 0.046 Uiso 1 1 calc R U . . .
C331 C 0.8381(5) 0.5911(2) 0.41840(18) 0.0311(11) Uani 1 1 d . . . . .
C332 C 0.9506(5) 0.5913(3) 0.4406(2) 0.0358(12) Uani 1 1 d . . . . .
H332 H 0.994294 0.629953 0.456971 0.043 Uiso 1 1 calc R U . . .
C333 C 1.0014(5) 0.5368(3) 0.4397(2) 0.0402(13) Uani 1 1 d . . . . .
H333 H 1.079084 0.537884 0.455254 0.048 Uiso 1 1 calc R U . . .
C334 C 0.9376(6) 0.4810(3) 0.4160(2) 0.0418(14) Uani 1 1 d . . . . .
C335 C 0.8234(6) 0.4789(3) 0.3937(2) 0.0409(13) Uani 1 1 d . . . . .
H335 H 0.779879 0.440172 0.377373 0.049 Uiso 1 1 calc R U . . .
C336 C 0.7738(5) 0.5350(3) 0.3959(2) 0.0374(12) Uani 1 1 d . . . . .
H336 H 0.694850 0.534448 0.381766 0.045 Uiso 1 1 calc R U . . .
C341 C 0.3160(4) 0.5742(3) 0.2923(2) 0.0285(11) Uani 1 1 d . . . . .
C342 C 0.2798(5) 0.5124(3) 0.2655(2) 0.0348(12) Uani 1 1 d . . . . .
C343 C 0.2155(5) 0.4785(3) 0.2871(3) 0.0443(15) Uani 1 1 d . . . . .
H343 H 0.192197 0.435804 0.268243 0.053 Uiso 1 1 calc R U . . .
C344 C 0.1868(6) 0.5080(3) 0.3360(2) 0.0450(15) Uani 1 1 d . . . . .
H344 H 0.143422 0.485638 0.350689 0.054 Uiso 1 1 calc R U . . .
C345 C 0.2215(5) 0.5702(4) 0.3635(2) 0.0441(15) Uani 1 1 d . . . . .
H345 H 0.201084 0.590643 0.396801 0.053 Uiso 1 1 calc R U . . .
C346 C 0.2862(5) 0.6024(3) 0.3421(2) 0.0405(13) Uani 1 1 d . . . . .
H346 H 0.311290 0.644684 0.361498 0.049 Uiso 1 1 calc R U . . .
C351 C 0.4192(4) 0.5825(2) 0.21891(19) 0.0262(10) Uani 1 1 d . . . . .
C352 C 0.3939(5) 0.5205(3) 0.1886(2) 0.0319(12) Uani 1 1 d . . . . .
C353 C 0.4330(6) 0.4943(3) 0.1401(2) 0.0424(14) Uani 1 1 d . . . . .
H353 H 0.416147 0.451416 0.119546 0.051 Uiso 1 1 calc R U . . .
C354 C 0.4966(5) 0.5322(3) 0.1229(2) 0.0440(15) Uani 1 1 d . . . . .
H354 H 0.521541 0.515122 0.090111 0.053 Uiso 1 1 calc R U . . .
C355 C 0.5233(5) 0.5939(4) 0.1528(2) 0.0439(15) Uani 1 1 d . . . . .
H355 H 0.567844 0.619138 0.140952 0.053 Uiso 1 1 calc R U . . .
C356 C 0.4854(5) 0.6192(3) 0.2000(2) 0.0378(13) Uani 1 1 d . . . . .
H356 H 0.503800 0.662011 0.220429 0.045 Uiso 1 1 calc R U . . .
C361 C 0.3105(4) 0.6715(3) 0.27573(19) 0.0282(11) Uani 1 1 d . . . . .
C362 C 0.2079(5) 0.6598(3) 0.2429(2) 0.0333(12) Uani 1 1 d . . . . .
H362 H 0.188299 0.618152 0.219975 0.040 Uiso 1 1 calc R U . . .
C363 C 0.1342(5) 0.7077(3) 0.2431(2) 0.0379(13) Uani 1 1 d . . . . .
H363 H 0.063739 0.699087 0.221232 0.045 Uiso 1 1 calc R U . . .
C364 C 0.1652(5) 0.7676(3) 0.2755(2) 0.0373(13) Uani 1 1 d . . . . .
C365 C 0.2645(6) 0.7817(3) 0.3086(2) 0.0405(13) Uani 1 1 d . . . . .
H365 H 0.283739 0.823580 0.331104 0.049 Uiso 1 1 calc R U . . .
C366 C 0.3370(5) 0.7323(3) 0.3084(2) 0.0372(13) Uani 1 1 d . . . . .
H366 H 0.405624 0.741179 0.331337 0.045 Uiso 1 1 calc R U . . .
C411 C 0.5862(5) 0.8739(3) 0.2864(2) 0.0316(11) Uani 1 1 d . . . . .
C412 C 0.6164(5) 0.8457(3) 0.3201(2) 0.0370(13) Uani 1 1 d . . . . .
C413 C 0.5795(6) 0.8723(3) 0.3686(2) 0.0476(16) Uani 1 1 d . . . . .
H413 H 0.603578 0.854125 0.391585 0.057 Uiso 1 1 calc R U . . .
C414 C 0.5099(7) 0.9236(4) 0.3835(2) 0.0537(18) Uani 1 1 d . . . . .
H414 H 0.484197 0.940329 0.416143 0.064 Uiso 1 1 calc R U . . .
C415 C 0.4776(7) 0.9505(3) 0.3505(2) 0.0496(16) Uani 1 1 d . . . . .
H415 H 0.428942 0.986043 0.360147 0.059 Uiso 1 1 calc R U . . .
C416 C 0.5162(6) 0.9256(3) 0.3029(2) 0.0393(13) Uani 1 1 d . . . . .
H416 H 0.493297 0.945034 0.280677 0.047 Uiso 1 1 calc R U . . .
C421 C 0.6911(5) 0.7896(3) 0.2148(2) 0.0321(12) Uani 1 1 d . . . . .
C422 C 0.7314(5) 0.7581(3) 0.2450(2) 0.0366(13) Uani 1 1 d . . . . .
C423 C 0.7961(5) 0.7042(3) 0.2244(3) 0.0488(16) Uani 1 1 d . . . . .
H423 H 0.824363 0.683225 0.244921 0.059 Uiso 1 1 calc R U . . .
C424 C 0.8200(6) 0.6807(3) 0.1761(3) 0.0496(17) Uani 1 1 d . . . . .
H424 H 0.862930 0.643295 0.162960 0.059 Uiso 1 1 calc R U . . .
C425 C 0.7816(6) 0.7113(3) 0.1458(3) 0.0462(15) Uani 1 1 d . . . . .
H425 H 0.798917 0.695442 0.111953 0.055 Uiso 1 1 calc R U . . .
C426 C 0.7184(5) 0.7646(3) 0.1654(2) 0.0380(13) Uani 1 1 d . . . . .
H426 H 0.692084 0.785341 0.144490 0.046 Uiso 1 1 calc R U . . .
C431 C 0.6958(4) 0.9015(2) 0.2273(2) 0.0268(10) Uani 1 1 d . . . . .
C432 C 0.6629(5) 0.9291(3) 0.1940(2) 0.0365(13) Uani 1 1 d . . . . .
H432 H 0.591332 0.915488 0.172924 0.044 Uiso 1 1 calc R U . . .
C433 C 0.7350(5) 0.9767(3) 0.1916(2) 0.0401(13) Uani 1 1 d . . . . .
H433 H 0.712328 0.995458 0.168928 0.048 Uiso 1 1 calc R U . . .
C434 C 0.8384(5) 0.9962(3) 0.2220(2) 0.0359(12) Uani 1 1 d . . . . .
C435 C 0.8727(5) 0.9686(3) 0.2554(2) 0.0377(13) Uani 1 1 d . . . . .
H435 H 0.944469 0.982041 0.276376 0.045 Uiso 1 1 calc R U . . .
C436 C 0.8003(5) 0.9213(3) 0.2573(2) 0.0331(12) Uani 1 1 d . . . . .
H436 H 0.823400 0.902272 0.279815 0.040 Uiso 1 1 calc R U . . .
C441 C 0.1387(4) 0.7856(2) 0.09583(19) 0.0295(11) Uani 1 1 d . . . . .
C442 C 0.1623(5) 0.8352(2) 0.0817(2) 0.0333(11) Uani 1 1 d . . . . .
C443 C 0.0912(5) 0.8873(2) 0.0961(2) 0.0392(13) Uani 1 1 d . . . . .
H443 H 0.104648 0.919747 0.085003 0.047 Uiso 1 1 calc R U . . .
C444 C 0.0008(6) 0.8918(3) 0.1267(2) 0.0472(15) Uani 1 1 d . . . . .
H444 H -0.046887 0.927658 0.136901 0.057 Uiso 1 1 calc R U . . .
C445 C -0.0199(5) 0.8446(3) 0.1421(2) 0.0416(14) Uani 1 1 d . . . . .
H445 H -0.081168 0.848141 0.163541 0.050 Uiso 1 1 calc R U . . .
C446 C 0.0476(5) 0.7919(3) 0.1269(2) 0.0335(11) Uani 1 1 d . . . . .
H446 H 0.031765 0.759399 0.137731 0.040 Uiso 1 1 calc R U . . .
C451 C 0.2631(4) 0.7119(2) 0.02990(19) 0.0291(10) Uani 1 1 d . . . . .
C452 C 0.2974(5) 0.7570(2) 0.0126(2) 0.0335(11) Uani 1 1 d . . . . .
C453 C 0.3462(5) 0.7407(3) -0.0328(2) 0.0395(13) Uani 1 1 d . . . . .
H453 H 0.368310 0.772501 -0.043567 0.047 Uiso 1 1 calc R U . . .
C454 C 0.3627(6) 0.6787(3) -0.0624(2) 0.0442(14) Uani 1 1 d . . . . .
H454 H 0.399202 0.667525 -0.092752 0.053 Uiso 1 1 calc R U . . .
C455 C 0.3247(5) 0.6327(3) -0.0468(2) 0.0384(13) Uani 1 1 d . . . . .
H455 H 0.331717 0.589671 -0.067410 0.046 Uiso 1 1 calc R U . . .
C456 C 0.2766(5) 0.6495(2) -0.0011(2) 0.0361(12) Uani 1 1 d . . . . .
H456 H 0.252436 0.617587 0.009130 0.043 Uiso 1 1 calc R U . . .
C461 C 0.1648(4) 0.6730(2) 0.08666(19) 0.0287(10) Uani 1 1 d . . . . .
C462 C 0.2252(5) 0.6385(2) 0.1096(2) 0.0363(12) Uani 1 1 d . . . . .
H462 H 0.303688 0.651577 0.124722 0.044 Uiso 1 1 calc R U . . .
C463 C 0.1729(6) 0.5851(3) 0.1110(2) 0.0439(14) Uani 1 1 d . . . . .
H463 H 0.215117 0.562204 0.127203 0.053 Uiso 1 1 calc R U . . .
C464 C 0.0599(6) 0.5655(3) 0.0887(2) 0.0402(13) Uani 1 1 d . . . . .
C465 C -0.0025(5) 0.5986(3) 0.0647(2) 0.0387(12) Uani 1 1 d . . . . .
H465 H -0.080282 0.584844 0.048988 0.046 Uiso 1 1 calc R U . . .
C466 C 0.0513(4) 0.6519(3) 0.0642(2) 0.0330(11) Uani 1 1 d . . . . .
H466 H 0.009038 0.674797 0.047926 0.040 Uiso 1 1 calc R U . . .
H11 H 0.755(5) 0.061(3) 0.3406(15) 0.039(16) Uiso 1 1 d D . . . .
H12 H 0.520(5) 0.171(2) 0.297(2) 0.034(16) Uiso 1 1 d D . . . .
H21 H 0.481(5) 0.368(2) 0.203(2) 0.036(17) Uiso 1 1 d D . . . .
H22 H 0.288(7) 0.225(4) 0.1611(10) 0.08(3) Uiso 1 1 d D . . . .
H31 H 0.634(5) 0.6739(17) 0.396(2) 0.037(16) Uiso 1 1 d D . . . .
H32 H 0.527(5) 0.667(2) 0.299(2) 0.039(18) Uiso 1 1 d D . . . .
H41 H 0.470(6) 0.870(2) 0.206(2) 0.048(19) Uiso 1 1 d D . . . .
H42 H 0.375(4) 0.775(2) 0.1085(18) 0.022(13) Uiso 1 1 d 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'
S S 0.1246 0.1234 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 0.00 4.00 0.0890
2.00 0.00 1.00 0.0940
2.00 3.00 3.00 0.1630
1.00 0.00 -1.00 0.1130
0.00 0.00 1.00 0.0560
0.00 0.00 -1.00 0.0780
0.00 -4.00 1.00 0.2230
0.00 4.00 -1.00 0.2160
0.00 -3.00 2.00 0.2280
-1.00 0.00 1.00 0.1390
-2.00 -1.00 -4.00 0.1160
-2.00 0.00 -3.00 0.1000
-3.00 0.00 -2.00 0.1170
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
C122 S11 C112 102.9(3) . . ?
C142 S12 C152 103.6(3) . . ?
C212 S21 C222 103.4(3) . . ?
C242 S22 C252 102.0(2) . . ?
C312 S31 C322 101.3(3) . . ?
C352 S32 C342 103.5(3) . . ?
C412 S41 C422 104.3(3) . . ?
C452 S42 C442 100.9(3) . . ?
C55 N5 C51 117.6(6) . . ?
C65 N6 C61 118.2(6) . . ?
C11 N11 C12 113.5(4) . . ?
C11 N11 H11 108(4) . . ?
C12 N11 H11 109(4) . . ?
C13 N12 C14 116.1(4) . . ?
C13 N12 H12 114(4) . . ?
C14 N12 H12 108(4) . . ?
C21 N21 C22 114.8(4) . . ?
C21 N21 H21 108(4) . . ?
C22 N21 H21 102(4) . . ?
C23 N22 C24 113.5(4) . . ?
C23 N22 H22 89(5) . . ?
C24 N22 H22 139(5) . . ?
C32 N31 C31 115.4(4) . . ?
C32 N31 H31 106(4) . . ?
C31 N31 H31 106(4) . . ?
C33 N32 C34 113.1(4) . . ?
C33 N32 H32 111(4) . . ?
C34 N32 H32 104(4) . . ?
C42 N41 C41 111.9(4) . . ?
C42 N41 H41 105(5) . . ?
C41 N41 H41 107(5) . . ?
C43 N42 C44 114.4(4) . . ?
C43 N42 H42 108(3) . . ?
C44 N42 H42 106(3) . . ?
N11 C11 C121 108.0(4) . . ?
N11 C11 C131 109.3(4) . . ?
C121 C11 C131 106.6(4) . . ?
N11 C11 C111 110.4(4) . . ?
C121 C11 C111 114.5(4) . . ?
C131 C11 C111 107.8(4) . . ?
N11 C12 C13 111.9(5) . . ?
N11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N12 C13 C12 108.0(5) . . ?
N12 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
N12 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N12 C14 C141 106.5(4) . . ?
N12 C14 C151 112.2(4) . . ?
C141 C14 C151 114.7(4) . . ?
N12 C14 C161 108.6(4) . . ?
C141 C14 C161 107.4(4) . . ?
C151 C14 C161 107.3(4) . . ?
N21 C21 C221 106.5(4) . . ?
N21 C21 C211 111.4(4) . . ?
C221 C21 C211 115.0(4) . . ?
N21 C21 C231 109.2(4) . . ?
C221 C21 C231 107.3(4) . . ?
C211 C21 C231 107.3(4) . . ?
N21 C22 C23 107.6(4) . . ?
N21 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
N21 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
N22 C23 C22 109.9(5) . . ?
N22 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
N22 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N22 C24 C251 107.6(4) . . ?
N22 C24 C241 111.3(4) . . ?
C251 C24 C241 113.9(4) . . ?
N22 C24 C261 109.0(4) . . ?
C251 C24 C261 106.6(4) . . ?
C241 C24 C261 108.3(4) . . ?
N31 C31 C311 108.9(4) . . ?
N31 C31 C331 108.6(4) . . ?
C311 C31 C331 112.0(4) . . ?
N31 C31 C321 106.1(4) . . ?
C311 C31 C321 111.8(4) . . ?
C331 C31 C321 109.2(4) . . ?
N31 C32 C33 111.7(4) . . ?
N31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
N32 C33 C32 110.5(5) . . ?
N32 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
N32 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N32 C34 C361 109.5(4) . . ?
N32 C34 C341 106.9(4) . . ?
C361 C34 C341 108.2(4) . . ?
N32 C34 C351 110.7(4) . . ?
C361 C34 C351 107.4(4) . . ?
C341 C34 C351 114.1(4) . . ?
N41 C41 C421 106.4(4) . . ?
N41 C41 C411 111.1(4) . . ?
C421 C41 C411 116.3(4) . . ?
N41 C41 C431 109.4(4) . . ?
C421 C41 C431 107.0(4) . . ?
C411 C41 C431 106.5(4) . . ?
N41 C42 C43 110.9(4) . . ?
N41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
N42 C43 C42 110.2(4) . . ?
N42 C43 H43A 109.6 . . ?
C42 C43 H43A 109.6 . . ?
N42 C43 H43B 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N42 C44 C441 110.5(4) . . ?
N42 C44 C451 106.4(4) . . ?
C441 C44 C451 111.7(4) . . ?
N42 C44 C461 108.1(4) . . ?
C441 C44 C461 111.2(4) . . ?
C451 C44 C461 108.7(4) . . ?
N5 C51 C52 122.8(6) . . ?
N5 C51 C57 115.7(6) . . ?
C52 C51 C57 121.5(6) . . ?
C51 C52 C53 117.9(7) . . ?
C51 C52 H52 121.1 . . ?
C53 C52 H52 121.1 . . ?
C54 C53 C52 119.4(7) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.3(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
N5 C55 C54 123.0(7) . . ?
N5 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C61 C62 122.0(6) . . ?
N6 C61 C67 116.3(6) . . ?
C62 C61 C67 121.7(6) . . ?
C63 C62 C61 118.6(7) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C62 C63 C64 119.2(7) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 118.6(7) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
N6 C65 C64 123.3(7) . . ?
N6 C65 H65 118.3 . . ?
C64 C65 H65 118.3 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C116 C111 C112 117.2(5) . . ?
C116 C111 C11 119.2(5) . . ?
C112 C111 C11 123.6(5) . . ?
C111 C112 C113 120.2(5) . . ?
C111 C112 S11 123.7(4) . . ?
C113 C112 S11 116.0(4) . . ?
C114 C113 C112 120.9(6) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 C114 C115 119.6(6) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C114 C115 C116 119.6(6) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C111 C116 C115 122.6(6) . . ?
C111 C116 H116 118.7 . . ?
C115 C116 H116 118.7 . . ?
C122 C121 C126 117.4(5) . . ?
C122 C121 C11 123.9(5) . . ?
C126 C121 C11 118.4(5) . . ?
C121 C122 C123 119.8(6) . . ?
C121 C122 S11 124.2(4) . . ?
C123 C122 S11 116.0(5) . . ?
C124 C123 C122 120.9(6) . . ?
C124 C123 H123 119.6 . . ?
C122 C123 H123 119.6 . . ?
C123 C124 C125 120.2(6) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 H124 119.9 . . ?
C124 C125 C126 120.2(6) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 121.5(6) . . ?
C125 C126 H126 119.3 . . ?
C121 C126 H126 119.3 . . ?
C136 C131 C132 118.6(5) . . ?
C136 C131 C11 122.7(5) . . ?
C132 C131 C11 118.7(5) . . ?
C133 C132 C131 121.3(5) . . ?
C133 C132 H132 119.4 . . ?
C131 C132 H132 119.4 . . ?
C132 C133 C134 119.0(5) . . ?
C132 C133 H133 120.5 . . ?
C134 C133 H133 120.5 . . ?
C135 C134 C133 121.0(5) . . ?
C135 C134 Cl11 121.0(5) . . ?
C133 C134 Cl11 118.0(5) . . ?
C134 C135 C136 119.5(6) . . ?
C134 C135 H135 120.2 . . ?
C136 C135 H135 120.2 . . ?
C131 C136 C135 120.6(6) . . ?
C131 C136 H136 119.7 . . ?
C135 C136 H136 119.7 . . ?
C142 C141 C146 116.1(6) . . ?
C142 C141 C14 126.2(5) . . ?
C146 C141 C14 117.7(5) . . ?
C141 C142 C143 121.3(6) . . ?
C141 C142 S12 124.6(5) . . ?
C143 C142 S12 114.1(5) . . ?
C144 C143 C142 120.1(6) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 119.9(6) . . ?
C145 C144 H144 120.1 . . ?
C143 C144 H144 120.1 . . ?
C144 C145 C146 119.4(7) . . ?
C144 C145 H145 120.3 . . ?
C146 C145 H145 120.3 . . ?
C145 C146 C141 123.2(7) . . ?
C145 C146 H146 118.4 . . ?
C141 C146 H146 118.4 . . ?
C152 C151 C156 117.6(5) . . ?
C152 C151 C14 125.8(5) . . ?
C156 C151 C14 116.6(5) . . ?
C151 C152 C153 121.2(6) . . ?
C151 C152 S12 124.9(4) . . ?
C153 C152 S12 113.9(5) . . ?
C154 C153 C152 120.1(6) . . ?
C154 C153 H153 119.9 . . ?
C152 C153 H153 119.9 . . ?
C153 C154 C155 119.8(6) . . ?
C153 C154 H154 120.1 . . ?
C155 C154 H154 120.1 . . ?
C156 C155 C154 118.9(6) . . ?
C156 C155 H155 120.6 . . ?
C154 C155 H155 120.6 . . ?
C155 C156 C151 122.4(6) . . ?
C155 C156 H156 118.8 . . ?
C151 C156 H156 118.8 . . ?
C166 C161 C162 117.7(5) . . ?
C166 C161 C14 123.3(5) . . ?
C162 C161 C14 119.0(5) . . ?
C163 C162 C161 121.4(5) . . ?
C163 C162 H162 119.3 . . ?
C161 C162 H162 119.3 . . ?
C164 C163 C162 118.7(5) . . ?
C164 C163 H163 120.7 . . ?
C162 C163 H163 120.7 . . ?
C165 C164 C163 122.4(6) . . ?
C165 C164 Cl12 119.3(5) . . ?
C163 C164 Cl12 118.3(5) . . ?
C164 C165 C166 118.6(6) . . ?
C164 C165 H165 120.7 . . ?
C166 C165 H165 120.7 . . ?
C161 C166 C165 121.1(5) . . ?
C161 C166 H166 119.5 . . ?
C165 C166 H166 119.5 . . ?
C216 C211 C212 117.2(5) . . ?
C216 C211 C21 117.4(5) . . ?
C212 C211 C21 125.4(5) . . ?
C211 C212 C213 119.5(6) . . ?
C211 C212 S21 125.0(4) . . ?
C213 C212 S21 115.3(5) . . ?
C214 C213 C212 122.1(6) . . ?
C214 C213 H213 119.0 . . ?
C212 C213 H213 119.0 . . ?
C213 C214 C215 119.1(6) . . ?
C213 C214 H214 120.4 . . ?
C215 C214 H214 120.4 . . ?
C216 C215 C214 119.8(6) . . ?
C216 C215 H215 120.1 . . ?
C214 C215 H215 120.1 . . ?
C215 C216 C211 122.3(6) . . ?
C215 C216 H216 118.9 . . ?
C211 C216 H216 118.9 . . ?
C226 C221 C222 117.6(5) . . ?
C226 C221 C21 116.8(5) . . ?
C222 C221 C21 125.6(5) . . ?
C221 C222 C223 119.4(5) . . ?
C221 C222 S21 125.4(4) . . ?
C223 C222 S21 115.1(5) . . ?
C224 C223 C222 122.1(6) . . ?
C224 C223 H223 119.0 . . ?
C222 C223 H223 119.0 . . ?
C223 C224 C225 118.6(6) . . ?
C223 C224 H224 120.7 . . ?
C225 C224 H224 120.7 . . ?
C226 C225 C224 119.9(6) . . ?
C226 C225 H225 120.0 . . ?
C224 C225 H225 120.0 . . ?
C225 C226 C221 122.3(6) . . ?
C225 C226 H226 118.8 . . ?
C221 C226 H226 118.8 . . ?
C236 C231 C232 118.6(5) . . ?
C236 C231 C21 118.7(5) . . ?
C232 C231 C21 122.7(4) . . ?
C233 C232 C231 120.3(5) . . ?
C233 C232 H232 119.9 . . ?
C231 C232 H232 119.9 . . ?
C234 C233 C232 120.1(5) . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C235 C234 C233 120.8(5) . . ?
C235 C234 Cl21 119.0(4) . . ?
C233 C234 Cl21 120.1(5) . . ?
C234 C235 C236 118.6(5) . . ?
C234 C235 H235 120.7 . . ?
C236 C235 H235 120.7 . . ?
C231 C236 C235 121.7(5) . . ?
C231 C236 H236 119.2 . . ?
C235 C236 H236 119.2 . . ?
C242 C241 C246 118.8(5) . . ?
C242 C241 C24 123.4(5) . . ?
C246 C241 C24 117.7(5) . . ?
C241 C242 C243 119.9(5) . . ?
C241 C242 S22 124.9(4) . . ?
C243 C242 S22 115.1(4) . . ?
C244 C243 C242 120.6(5) . . ?
C244 C243 H243 119.7 . . ?
C242 C243 H243 119.7 . . ?
C243 C244 C245 120.1(5) . . ?
C243 C244 H244 120.0 . . ?
C245 C244 H244 120.0 . . ?
C244 C245 C246 119.8(6) . . ?
C244 C245 H245 120.1 . . ?
C246 C245 H245 120.1 . . ?
C245 C246 C241 120.8(5) . . ?
C245 C246 H246 119.6 . . ?
C241 C246 H246 119.6 . . ?
C252 C251 C256 117.7(5) . . ?
C252 C251 C24 123.9(5) . . ?
C256 C251 C24 118.2(5) . . ?
C251 C252 C253 121.0(5) . . ?
C251 C252 S22 123.9(4) . . ?
C253 C252 S22 115.1(4) . . ?
C254 C253 C252 120.0(6) . . ?
C254 C253 H253 120.0 . . ?
C252 C253 H253 120.0 . . ?
C253 C254 C255 120.1(6) . . ?
C253 C254 H254 120.0 . . ?
C255 C254 H254 120.0 . . ?
C254 C255 C256 119.8(5) . . ?
C254 C255 H255 120.1 . . ?
C256 C255 H255 120.1 . . ?
C255 C256 C251 121.4(5) . . ?
C255 C256 H256 119.3 . . ?
C251 C256 H256 119.3 . . ?
C262 C261 C266 117.8(5) . . ?
C262 C261 C24 122.9(4) . . ?
C266 C261 C24 119.2(5) . . ?
C263 C262 C261 121.5(5) . . ?
C263 C262 H262 119.3 . . ?
C261 C262 H262 119.3 . . ?
C262 C263 C264 119.6(5) . . ?
C262 C263 H263 120.2 . . ?
C264 C263 H263 120.2 . . ?
C265 C264 C263 120.5(5) . . ?
C265 C264 Cl22 118.6(4) . . ?
C263 C264 Cl22 120.8(4) . . ?
C264 C265 C266 119.1(5) . . ?
C264 C265 H265 120.5 . . ?
C266 C265 H265 120.5 . . ?
C265 C266 C261 121.5(5) . . ?
C265 C266 H266 119.2 . . ?
C261 C266 H266 119.2 . . ?
C312 C311 C316 116.4(5) . . ?
C312 C311 C31 121.2(5) . . ?
C316 C311 C31 122.0(5) . . ?
C311 C312 C313 122.1(5) . . ?
C311 C312 S31 122.1(4) . . ?
C313 C312 S31 115.7(4) . . ?
C314 C313 C312 119.6(5) . . ?
C314 C313 H313 120.2 . . ?
C312 C313 H313 120.2 . . ?
C313 C314 C315 120.1(5) . . ?
C313 C314 H314 119.9 . . ?
C315 C314 H314 119.9 . . ?
C316 C315 C314 119.6(6) . . ?
C316 C315 H315 120.2 . . ?
C314 C315 H315 120.2 . . ?
C315 C316 C311 122.1(5) . . ?
C315 C316 H316 118.9 . . ?
C311 C316 H316 118.9 . . ?
C326 C321 C322 117.0(5) . . ?
C326 C321 C31 122.4(5) . . ?
C322 C321 C31 120.5(5) . . ?
C323 C322 C321 121.3(5) . . ?
C323 C322 S31 116.9(4) . . ?
C321 C322 S31 121.8(4) . . ?
C324 C323 C322 119.8(6) . . ?
C324 C323 H323 120.1 . . ?
C322 C323 H323 120.1 . . ?
C325 C324 C323 119.9(6) . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C324 C325 C326 120.1(6) . . ?
C324 C325 H325 120.0 . . ?
C326 C325 H325 120.0 . . ?
C325 C326 C321 121.7(6) . . ?
C325 C326 H326 119.1 . . ?
C321 C326 H326 119.1 . . ?
C332 C331 C336 118.7(5) . . ?
C332 C331 C31 120.4(5) . . ?
C336 C331 C31 120.7(5) . . ?
C331 C332 C333 121.8(5) . . ?
C331 C332 H332 119.1 . . ?
C333 C332 H332 119.1 . . ?
C334 C333 C332 118.8(6) . . ?
C334 C333 H333 120.6 . . ?
C332 C333 H333 120.6 . . ?
C333 C334 C335 121.2(5) . . ?
C333 C334 Cl31 120.4(5) . . ?
C335 C334 Cl31 118.4(5) . . ?
C334 C335 C336 118.6(5) . . ?
C334 C335 H335 120.7 . . ?
C336 C335 H335 120.7 . . ?
C331 C336 C335 120.9(5) . . ?
C331 C336 H336 119.6 . . ?
C335 C336 H336 119.6 . . ?
C342 C341 C346 117.4(5) . . ?
C342 C341 C34 126.3(5) . . ?
C346 C341 C34 116.3(5) . . ?
C341 C342 C343 121.3(6) . . ?
C341 C342 S32 124.7(4) . . ?
C343 C342 S32 114.0(5) . . ?
C344 C343 C342 119.5(6) . . ?
C344 C343 H343 120.2 . . ?
C342 C343 H343 120.2 . . ?
C345 C344 C343 120.1(6) . . ?
C345 C344 H344 120.0 . . ?
C343 C344 H344 120.0 . . ?
C344 C345 C346 119.7(6) . . ?
C344 C345 H345 120.2 . . ?
C346 C345 H345 120.2 . . ?
C345 C346 C341 122.0(6) . . ?
C345 C346 H346 119.0 . . ?
C341 C346 H346 119.0 . . ?
C352 C351 C356 118.1(5) . . ?
C352 C351 C34 125.9(5) . . ?
C356 C351 C34 115.9(5) . . ?
C351 C352 C353 120.7(6) . . ?
C351 C352 S32 125.2(4) . . ?
C353 C352 S32 114.0(5) . . ?
C354 C353 C352 119.3(6) . . ?
C354 C353 H353 120.3 . . ?
C352 C353 H353 120.3 . . ?
C355 C354 C353 120.7(6) . . ?
C355 C354 H354 119.7 . . ?
C353 C354 H354 119.7 . . ?
C354 C355 C356 119.8(6) . . ?
C354 C355 H355 120.1 . . ?
C356 C355 H355 120.1 . . ?
C355 C356 C351 121.3(6) . . ?
C355 C356 H356 119.3 . . ?
C351 C356 H356 119.3 . . ?
C366 C361 C362 118.0(5) . . ?
C366 C361 C34 123.7(5) . . ?
C362 C361 C34 118.3(5) . . ?
C363 C362 C361 121.5(6) . . ?
C363 C362 H362 119.2 . . ?
C361 C362 H362 119.2 . . ?
C364 C363 C362 118.6(5) . . ?
C364 C363 H363 120.7 . . ?
C362 C363 H363 120.7 . . ?
C363 C364 C365 122.3(5) . . ?
C363 C364 Cl32 118.5(5) . . ?
C365 C364 Cl32 119.1(5) . . ?
C364 C365 C366 118.3(6) . . ?
C364 C365 H365 120.9 . . ?
C366 C365 H365 120.9 . . ?
C361 C366 C365 121.3(5) . . ?
C361 C366 H366 119.3 . . ?
C365 C366 H366 119.3 . . ?
C416 C411 C412 116.8(5) . . ?
C416 C411 C41 118.1(5) . . ?
C412 C411 C41 125.0(5) . . ?
C413 C412 C411 119.8(6) . . ?
C413 C412 S41 115.5(5) . . ?
C411 C412 S41 124.6(5) . . ?
C414 C413 C412 121.5(6) . . ?
C414 C413 H413 119.2 . . ?
C412 C413 H413 119.2 . . ?
C413 C414 C415 119.0(6) . . ?
C413 C414 H414 120.5 . . ?
C415 C414 H414 120.5 . . ?
C414 C415 C416 119.8(7) . . ?
C414 C415 H415 120.1 . . ?
C416 C415 H415 120.1 . . ?
C411 C416 C415 123.0(6) . . ?
C411 C416 H416 118.5 . . ?
C415 C416 H416 118.5 . . ?
C426 C421 C422 117.6(5) . . ?
C426 C421 C41 117.7(5) . . ?
C422 C421 C41 124.7(5) . . ?
C423 C422 C421 118.9(6) . . ?
C423 C422 S41 116.1(5) . . ?
C421 C422 S41 125.1(5) . . ?
C424 C423 C422 122.0(6) . . ?
C424 C423 H423 119.0 . . ?
C422 C423 H423 119.0 . . ?
C423 C424 C425 119.9(6) . . ?
C423 C424 H424 120.1 . . ?
C425 C424 H424 120.1 . . ?
C426 C425 C424 119.1(7) . . ?
C426 C425 H425 120.5 . . ?
C424 C425 H425 120.5 . . ?
C425 C426 C421 122.5(6) . . ?
C425 C426 H426 118.7 . . ?
C421 C426 H426 118.7 . . ?
C436 C431 C432 119.2(5) . . ?
C436 C431 C41 118.2(5) . . ?
C432 C431 C41 122.6(5) . . ?
C431 C432 C433 120.2(5) . . ?
C431 C432 H432 119.9 . . ?
C433 C432 H432 119.9 . . ?
C434 C433 C432 119.9(5) . . ?
C434 C433 H433 120.1 . . ?
C432 C433 H433 120.1 . . ?
C433 C434 C435 120.5(5) . . ?
C433 C434 Cl41 120.6(5) . . ?
C435 C434 Cl41 118.9(5) . . ?
C436 C435 C434 119.1(5) . . ?
C436 C435 H435 120.5 . . ?
C434 C435 H435 120.5 . . ?
C431 C436 C435 121.2(5) . . ?
C431 C436 H436 119.4 . . ?
C435 C436 H436 119.4 . . ?
C446 C441 C442 118.1(5) . . ?
C446 C441 C44 122.2(5) . . ?
C442 C441 C44 119.2(5) . . ?
C443 C442 C441 120.2(5) . . ?
C443 C442 S42 116.2(4) . . ?
C441 C442 S42 123.6(4) . . ?
C444 C443 C442 120.1(5) . . ?
C444 C443 H443 120.0 . . ?
C442 C443 H443 120.0 . . ?
C445 C444 C443 120.0(5) . . ?
C445 C444 H444 120.0 . . ?
C443 C444 H444 120.0 . . ?
C444 C445 C446 120.4(6) . . ?
C444 C445 H445 119.8 . . ?
C446 C445 H445 119.8 . . ?
C445 C446 C441 121.1(5) . . ?
C445 C446 H446 119.4 . . ?
C441 C446 H446 119.4 . . ?
C456 C451 C452 116.9(5) . . ?
C456 C451 C44 121.8(5) . . ?
C452 C451 C44 121.0(4) . . ?
C453 C452 C451 121.8(5) . . ?
C453 C452 S42 116.6(4) . . ?
C451 C452 S42 121.6(4) . . ?
C454 C453 C452 120.5(5) . . ?
C454 C453 H453 119.7 . . ?
C452 C453 H453 119.7 . . ?
C453 C454 C455 118.6(5) . . ?
C453 C454 H454 120.7 . . ?
C455 C454 H454 120.7 . . ?
C456 C455 C454 120.4(5) . . ?
C456 C455 H455 119.8 . . ?
C454 C455 H455 119.8 . . ?
C451 C456 C455 121.7(5) . . ?
C451 C456 H456 119.2 . . ?
C455 C456 H456 119.2 . . ?
C462 C461 C466 117.9(5) . . ?
C462 C461 C44 121.9(5) . . ?
C466 C461 C44 120.1(4) . . ?
C461 C462 C463 121.1(5) . . ?
C461 C462 H462 119.5 . . ?
C463 C462 H462 119.5 . . ?
C464 C463 C462 119.8(5) . . ?
C464 C463 H463 120.1 . . ?
C462 C463 H463 120.1 . . ?
C463 C464 C465 120.5(5) . . ?
C463 C464 Cl42 120.0(5) . . ?
C465 C464 Cl42 119.4(5) . . ?
C466 C465 C464 118.5(5) . . ?
C466 C465 H465 120.7 . . ?
C464 C465 H465 120.7 . . ?
C465 C466 C461 122.1(5) . . ?
C465 C466 H466 119.0 . . ?
C461 C466 H466 119.0 . . ?
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
Cl11 C134 1.736(6) . ?
Cl12 C164 1.741(6) . ?
Cl21 C234 1.751(5) . ?
Cl22 C264 1.744(6) . ?
Cl31 C334 1.737(6) . ?
Cl32 C364 1.744(6) . ?
Cl41 C434 1.740(6) . ?
Cl42 C464 1.746(6) . ?
S11 C122 1.746(6) . ?
S11 C112 1.755(6) . ?
S12 C142 1.740(7) . ?
S12 C152 1.763(6) . ?
S21 C212 1.736(6) . ?
S21 C222 1.749(6) . ?
S22 C242 1.747(6) . ?
S22 C252 1.753(5) . ?
S31 C312 1.760(6) . ?
S31 C322 1.762(6) . ?
S32 C352 1.746(6) . ?
S32 C342 1.754(6) . ?
S41 C412 1.743(7) . ?
S41 C422 1.744(7) . ?
S42 C452 1.752(5) . ?
S42 C442 1.753(6) . ?
N5 C55 1.334(8) . ?
N5 C51 1.339(7) . ?
N6 C65 1.329(9) . ?
N6 C61 1.339(8) . ?
N11 C11 1.467(7) . ?
N11 C12 1.475(7) . ?
N11 H11 0.88(2) . ?
N12 C13 1.456(7) . ?
N12 C14 1.465(7) . ?
N12 H12 0.88(2) . ?
N21 C21 1.476(6) . ?
N21 C22 1.480(7) . ?
N21 H21 0.88(2) . ?
N22 C23 1.468(7) . ?
N22 C24 1.480(6) . ?
N22 H22 0.88(2) . ?
N31 C32 1.458(7) . ?
N31 C31 1.481(6) . ?
N31 H31 0.88(2) . ?
N32 C33 1.463(7) . ?
N32 C34 1.473(6) . ?
N32 H32 0.88(2) . ?
N41 C42 1.469(7) . ?
N41 C41 1.480(6) . ?
N41 H41 0.88(2) . ?
N42 C43 1.468(7) . ?
N42 C44 1.493(6) . ?
N42 H42 0.88(2) . ?
C11 C121 1.523(7) . ?
C11 C131 1.539(7) . ?
C11 C111 1.549(8) . ?
C12 C13 1.480(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C141 1.536(7) . ?
C14 C151 1.538(7) . ?
C14 C161 1.541(7) . ?
C21 C221 1.524(7) . ?
C21 C211 1.546(7) . ?
C21 C231 1.548(7) . ?
C22 C23 1.524(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C251 1.531(7) . ?
C24 C241 1.547(7) . ?
C24 C261 1.550(7) . ?
C31 C311 1.535(7) . ?
C31 C331 1.540(7) . ?
C31 C321 1.543(7) . ?
C32 C33 1.484(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C361 1.531(7) . ?
C34 C341 1.546(7) . ?
C34 C351 1.547(7) . ?
C41 C421 1.529(8) . ?
C41 C411 1.539(8) . ?
C41 C431 1.554(7) . ?
C42 C43 1.523(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C441 1.531(6) . ?
C44 C451 1.535(7) . ?
C44 C461 1.548(7) . ?
C51 C52 1.385(9) . ?
C51 C57 1.490(9) . ?
C52 C53 1.391(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.353(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.398(9) . ?
C61 C67 1.498(9) . ?
C62 C63 1.375(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(11) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C111 C116 1.386(8) . ?
C111 C112 1.400(7) . ?
C112 C113 1.408(9) . ?
C113 C114 1.374(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.392(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.398(8) . ?
C121 C126 1.414(8) . ?
C122 C123 1.419(8) . ?
C123 C124 1.360(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.376(10) . ?
C124 H124 0.9500 . ?
C125 C126 1.382(9) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.387(8) . ?
C131 C132 1.390(8) . ?
C132 C133 1.384(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.396(9) . ?
C133 H133 0.9500 . ?
C134 C135 1.359(9) . ?
C135 C136 1.405(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.386(8) . ?
C141 C146 1.415(8) . ?
C142 C143 1.415(9) . ?
C143 C144 1.388(10) . ?
C143 H143 0.9500 . ?
C144 C145 1.376(11) . ?
C144 H144 0.9500 . ?
C145 C146 1.380(9) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C152 1.374(7) . ?
C151 C156 1.404(8) . ?
C152 C153 1.396(8) . ?
C153 C154 1.389(9) . ?
C153 H153 0.9500 . ?
C154 C155 1.392(9) . ?
C154 H154 0.9500 . ?
C155 C156 1.379(9) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C161 C166 1.378(8) . ?
C161 C162 1.399(7) . ?
C162 C163 1.390(8) . ?
C162 H162 0.9500 . ?
C163 C164 1.364(9) . ?
C163 H163 0.9500 . ?
C164 C165 1.355(8) . ?
C165 C166 1.412(8) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C211 C216 1.398(8) . ?
C211 C212 1.403(8) . ?
C212 C213 1.406(8) . ?
C213 C214 1.347(10) . ?
C213 H213 0.9500 . ?
C214 C215 1.399(10) . ?
C214 H214 0.9500 . ?
C215 C216 1.373(9) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.391(8) . ?
C221 C222 1.392(8) . ?
C222 C223 1.400(8) . ?
C223 C224 1.358(10) . ?
C223 H223 0.9500 . ?
C224 C225 1.389(10) . ?
C224 H224 0.9500 . ?
C225 C226 1.369(8) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.381(7) . ?
C231 C232 1.399(7) . ?
C232 C233 1.387(8) . ?
C232 H232 0.9500 . ?
C233 C234 1.383(8) . ?
C233 H233 0.9500 . ?
C234 C235 1.382(8) . ?
C235 C236 1.399(8) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.372(7) . ?
C241 C246 1.403(8) . ?
C242 C243 1.405(7) . ?
C243 C244 1.370(9) . ?
C243 H243 0.9500 . ?
C244 C245 1.375(9) . ?
C244 H244 0.9500 . ?
C245 C246 1.384(8) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C252 1.385(7) . ?
C251 C256 1.397(7) . ?
C252 C253 1.405(8) . ?
C253 C254 1.370(9) . ?
C253 H253 0.9500 . ?
C254 C255 1.382(9) . ?
C254 H254 0.9500 . ?
C255 C256 1.386(8) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C261 C262 1.383(7) . ?
C261 C266 1.393(7) . ?
C262 C263 1.382(8) . ?
C262 H262 0.9500 . ?
C263 C264 1.382(8) . ?
C263 H263 0.9500 . ?
C264 C265 1.377(8) . ?
C265 C266 1.390(8) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C311 C312 1.386(7) . ?
C311 C316 1.411(7) . ?
C312 C313 1.403(8) . ?
C313 C314 1.375(9) . ?
C313 H313 0.9500 . ?
C314 C315 1.387(8) . ?
C314 H314 0.9500 . ?
C315 C316 1.385(8) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.396(7) . ?
C321 C322 1.403(8) . ?
C322 C323 1.394(8) . ?
C323 C324 1.386(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.372(9) . ?
C324 H324 0.9500 . ?
C325 C326 1.391(8) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.379(8) . ?
C331 C336 1.381(8) . ?
C332 C333 1.383(8) . ?
C332 H332 0.9500 . ?
C333 C334 1.376(9) . ?
C333 H333 0.9500 . ?
C334 C335 1.390(9) . ?
C335 C336 1.399(8) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C342 1.381(8) . ?
C341 C346 1.414(8) . ?
C342 C343 1.418(8) . ?
C343 C344 1.391(10) . ?
C343 H343 0.9500 . ?
C344 C345 1.386(10) . ?
C344 H344 0.9500 . ?
C345 C346 1.387(9) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
C351 C352 1.379(8) . ?
C351 C356 1.422(8) . ?
C352 C353 1.414(8) . ?
C353 C354 1.397(10) . ?
C353 H353 0.9500 . ?
C354 C355 1.372(10) . ?
C354 H354 0.9500 . ?
C355 C356 1.378(9) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C361 C366 1.377(8) . ?
C361 C362 1.400(7) . ?
C362 C363 1.388(8) . ?
C362 H362 0.9500 . ?
C363 C364 1.366(9) . ?
C363 H363 0.9500 . ?
C364 C365 1.374(9) . ?
C365 C366 1.407(8) . ?
C365 H365 0.9500 . ?
C366 H366 0.9500 . ?
C411 C416 1.378(8) . ?
C411 C412 1.409(7) . ?
C412 C413 1.407(9) . ?
C413 C414 1.368(11) . ?
C413 H413 0.9500 . ?
C414 C415 1.375(10) . ?
C414 H414 0.9500 . ?
C415 C416 1.390(9) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C426 1.391(8) . ?
C421 C422 1.410(8) . ?
C422 C423 1.393(9) . ?
C423 C424 1.352(10) . ?
C423 H423 0.9500 . ?
C424 C425 1.388(10) . ?
C424 H424 0.9500 . ?
C425 C426 1.370(9) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C436 1.377(7) . ?
C431 C432 1.393(7) . ?
C432 C433 1.399(8) . ?
C432 H432 0.9500 . ?
C433 C434 1.371(9) . ?
C433 H433 0.9500 . ?
C434 C435 1.399(9) . ?
C435 C436 1.390(8) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C441 C446 1.394(7) . ?
C441 C442 1.401(7) . ?
C442 C443 1.391(7) . ?
C443 C444 1.383(9) . ?
C443 H443 0.9500 . ?
C444 C445 1.369(9) . ?
C444 H444 0.9500 . ?
C445 C446 1.377(8) . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
C451 C456 1.390(7) . ?
C451 C452 1.400(7) . ?
C452 C453 1.392(8) . ?
C453 C454 1.380(8) . ?
C453 H453 0.9500 . ?
C454 C455 1.398(9) . ?
C454 H454 0.9500 . ?
C455 C456 1.394(8) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C461 C462 1.385(7) . ?
C461 C466 1.388(7) . ?
C462 C463 1.389(8) . ?
C462 H462 0.9500 . ?
C463 C464 1.375(9) . ?
C463 H463 0.9500 . ?
C464 C465 1.391(8) . ?
C465 C466 1.386(8) . ?
C465 H465 0.9500 . ?
C466 H466 0.9500 . ?
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
_geom_hbond_publ_flag
N31 H31 S31 0.88(2) 2.82(5) 3.422(5) 127(5) . yes
N42 H42 S42 0.88(2) 2.86(4) 3.447(5) 126(4) . yes
C65 H65 N31 0.95 2.60 3.514(9) 161 . yes
C132 H132 S11 0.95 2.80 3.581(6) 140 . yes
C136 H136 N11 0.95 2.46 2.802(7) 101 . yes
C166 H166 N12 0.95 2.41 2.773(8) 103 . yes
C232 H232 N21 0.95 2.43 2.797(7) 103 . yes
C256 H256 N22 0.95 2.42 2.761(8) 101 . yes
C262 H262 N22 0.95 2.46 2.818(7) 102 . yes
C266 H266 S22 0.95 2.81 3.579(6) 139 . yes
C336 H336 N31 0.95 2.37 2.748(7) 104 . yes
C366 H366 N32 0.95 2.44 2.799(7) 102 . yes
C432 H432 N41 0.95 2.44 2.805(7) 103 . yes
C462 H462 N42 0.95 2.39 2.771(7) 103 . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N11 C11 C121 68.2(6) . . . . ?
C12 N11 C11 C131 -176.2(5) . . . . ?
C12 N11 C11 C111 -57.8(6) . . . . ?
C11 N11 C12 C13 172.7(5) . . . . ?
C14 N12 C13 C12 -165.7(5) . . . . ?
N11 C12 C13 N12 178.5(5) . . . . ?
C13 N12 C14 C141 59.9(6) . . . . ?
C13 N12 C14 C151 -66.4(6) . . . . ?
C13 N12 C14 C161 175.2(5) . . . . ?
C22 N21 C21 C221 62.5(6) . . . . ?
C22 N21 C21 C211 -63.6(6) . . . . ?
C22 N21 C21 C231 178.1(4) . . . . ?
C21 N21 C22 C23 -168.4(4) . . . . ?
C24 N22 C23 C22 175.9(4) . . . . ?
N21 C22 C23 N22 176.3(4) . . . . ?
C23 N22 C24 C251 68.4(5) . . . . ?
C23 N22 C24 C241 -57.0(6) . . . . ?
C23 N22 C24 C261 -176.3(4) . . . . ?
C32 N31 C31 C311 48.8(6) . . . . ?
C32 N31 C31 C331 -73.5(5) . . . . ?
C32 N31 C31 C321 169.3(4) . . . . ?
C31 N31 C32 C33 167.0(4) . . . . ?
C34 N32 C33 C32 175.2(4) . . . . ?
N31 C32 C33 N32 70.8(6) . . . . ?
C33 N32 C34 C361 -174.5(4) . . . . ?
C33 N32 C34 C341 68.5(5) . . . . ?
C33 N32 C34 C351 -56.4(6) . . . . ?
C42 N41 C41 C421 67.9(5) . . . . ?
C42 N41 C41 C411 -59.5(6) . . . . ?
C42 N41 C41 C431 -176.8(4) . . . . ?
C41 N41 C42 C43 173.7(4) . . . . ?
C44 N42 C43 C42 171.8(4) . . . . ?
N41 C42 C43 N42 70.5(6) . . . . ?
C43 N42 C44 C441 47.0(6) . . . . ?
C43 N42 C44 C451 168.4(4) . . . . ?
C43 N42 C44 C461 -75.0(5) . . . . ?
C55 N5 C51 C52 0.3(9) . . . . ?
C55 N5 C51 C57 -179.5(6) . . . . ?
N5 C51 C52 C53 -1.9(10) . . . . ?
C57 C51 C52 C53 177.8(6) . . . . ?
C51 C52 C53 C54 2.9(10) . . . . ?
C52 C53 C54 C55 -2.3(11) . . . . ?
C51 N5 C55 C54 0.4(10) . . . . ?
C53 C54 C55 N5 0.6(11) . . . . ?
C65 N6 C61 C62 -0.3(9) . . . . ?
C65 N6 C61 C67 -179.7(6) . . . . ?
N6 C61 C62 C63 -1.3(10) . . . . ?
C67 C61 C62 C63 178.1(6) . . . . ?
C61 C62 C63 C64 1.8(10) . . . . ?
C62 C63 C64 C65 -0.8(10) . . . . ?
C61 N6 C65 C64 1.4(10) . . . . ?
C63 C64 C65 N6 -0.8(11) . . . . ?
N11 C11 C111 C116 -39.9(7) . . . . ?
C121 C11 C111 C116 -162.2(5) . . . . ?
C131 C11 C111 C116 79.4(6) . . . . ?
N11 C11 C111 C112 143.9(5) . . . . ?
C121 C11 C111 C112 21.7(7) . . . . ?
C131 C11 C111 C112 -96.7(6) . . . . ?
C116 C111 C112 C113 2.4(8) . . . . ?
C11 C111 C112 C113 178.6(5) . . . . ?
C116 C111 C112 S11 -174.2(4) . . . . ?
C11 C111 C112 S11 2.0(8) . . . . ?
C122 S11 C112 C111 -19.6(5) . . . . ?
C122 S11 C112 C113 163.7(5) . . . . ?
C111 C112 C113 C114 -1.0(9) . . . . ?
S11 C112 C113 C114 175.8(5) . . . . ?
C112 C113 C114 C115 -0.4(10) . . . . ?
C113 C114 C115 C116 0.4(10) . . . . ?
C112 C111 C116 C115 -2.5(9) . . . . ?
C11 C111 C116 C115 -178.8(6) . . . . ?
C114 C115 C116 C111 1.1(10) . . . . ?
N11 C11 C121 C122 -148.7(5) . . . . ?
C131 C11 C121 C122 94.0(6) . . . . ?
C111 C11 C121 C122 -25.2(7) . . . . ?
N11 C11 C121 C126 36.5(6) . . . . ?
C131 C11 C121 C126 -80.8(6) . . . . ?
C111 C11 C121 C126 160.0(5) . . . . ?
C126 C121 C122 C123 -1.5(8) . . . . ?
C11 C121 C122 C123 -176.4(5) . . . . ?
C126 C121 C122 S11 179.4(4) . . . . ?
C11 C121 C122 S11 4.5(8) . . . . ?
C112 S11 C122 C121 16.6(5) . . . . ?
C112 S11 C122 C123 -162.5(4) . . . . ?
C121 C122 C123 C124 1.9(9) . . . . ?
S11 C122 C123 C124 -179.0(5) . . . . ?
C122 C123 C124 C125 -1.8(10) . . . . ?
C123 C124 C125 C126 1.5(11) . . . . ?
C124 C125 C126 C121 -1.2(10) . . . . ?
C122 C121 C126 C125 1.2(9) . . . . ?
C11 C121 C126 C125 176.4(6) . . . . ?
N11 C11 C131 C136 -14.9(7) . . . . ?
C121 C11 C131 C136 101.6(6) . . . . ?
C111 C11 C131 C136 -135.0(5) . . . . ?
N11 C11 C131 C132 166.4(5) . . . . ?
C121 C11 C131 C132 -77.1(6) . . . . ?
C111 C11 C131 C132 46.3(6) . . . . ?
C136 C131 C132 C133 -0.2(9) . . . . ?
C11 C131 C132 C133 178.6(5) . . . . ?
C131 C132 C133 C134 2.0(10) . . . . ?
C132 C133 C134 C135 -1.3(10) . . . . ?
C132 C133 C134 Cl11 176.5(5) . . . . ?
C133 C134 C135 C136 -1.1(10) . . . . ?
Cl11 C134 C135 C136 -178.9(5) . . . . ?
C132 C131 C136 C135 -2.2(9) . . . . ?
C11 C131 C136 C135 179.0(5) . . . . ?
C134 C135 C136 C131 2.9(9) . . . . ?
N12 C14 C141 C142 -121.4(6) . . . . ?
C151 C14 C141 C142 3.4(8) . . . . ?
C161 C14 C141 C142 122.5(6) . . . . ?
N12 C14 C141 C146 58.2(6) . . . . ?
C151 C14 C141 C146 -177.0(5) . . . . ?
C161 C14 C141 C146 -57.9(6) . . . . ?
C146 C141 C142 C143 -3.6(9) . . . . ?
C14 C141 C142 C143 176.0(5) . . . . ?
C146 C141 C142 S12 176.4(5) . . . . ?
C14 C141 C142 S12 -4.0(9) . . . . ?
C152 S12 C142 C141 1.5(6) . . . . ?
C152 S12 C142 C143 -178.5(4) . . . . ?
C141 C142 C143 C144 1.5(9) . . . . ?
S12 C142 C143 C144 -178.5(5) . . . . ?
C142 C143 C144 C145 0.2(10) . . . . ?
C143 C144 C145 C146 0.3(11) . . . . ?
C144 C145 C146 C141 -2.6(11) . . . . ?
C142 C141 C146 C145 4.2(10) . . . . ?
C14 C141 C146 C145 -175.4(6) . . . . ?
N12 C14 C151 C152 121.3(5) . . . . ?
C141 C14 C151 C152 -0.4(7) . . . . ?
C161 C14 C151 C152 -119.6(5) . . . . ?
N12 C14 C151 C156 -60.4(6) . . . . ?
C141 C14 C151 C156 177.9(5) . . . . ?
C161 C14 C151 C156 58.7(6) . . . . ?
C156 C151 C152 C153 0.3(8) . . . . ?
C14 C151 C152 C153 178.6(5) . . . . ?
C156 C151 C152 S12 -180.0(4) . . . . ?
C14 C151 C152 S12 -1.7(8) . . . . ?
C142 S12 C152 C151 1.2(5) . . . . ?
C142 S12 C152 C153 -179.1(4) . . . . ?
C151 C152 C153 C154 0.4(9) . . . . ?
S12 C152 C153 C154 -179.3(5) . . . . ?
C152 C153 C154 C155 0.2(9) . . . . ?
C153 C154 C155 C156 -1.5(9) . . . . ?
C154 C155 C156 C151 2.3(9) . . . . ?
C152 C151 C156 C155 -1.7(9) . . . . ?
C14 C151 C156 C155 179.8(5) . . . . ?
N12 C14 C161 C166 1.7(7) . . . . ?
C141 C14 C161 C166 116.5(6) . . . . ?
C151 C14 C161 C166 -119.7(6) . . . . ?
N12 C14 C161 C162 -177.3(5) . . . . ?
C141 C14 C161 C162 -62.5(6) . . . . ?
C151 C14 C161 C162 61.3(6) . . . . ?
C166 C161 C162 C163 -1.6(8) . . . . ?
C14 C161 C162 C163 177.4(5) . . . . ?
C161 C162 C163 C164 0.2(9) . . . . ?
C162 C163 C164 C165 1.6(9) . . . . ?
C162 C163 C164 Cl12 -177.6(4) . . . . ?
C163 C164 C165 C166 -1.9(9) . . . . ?
Cl12 C164 C165 C166 177.4(4) . . . . ?
C162 C161 C166 C165 1.4(8) . . . . ?
C14 C161 C166 C165 -177.6(5) . . . . ?
C164 C165 C166 C161 0.3(9) . . . . ?
N21 C21 C211 C216 -59.3(6) . . . . ?
C221 C21 C211 C216 179.4(5) . . . . ?
C231 C21 C211 C216 60.1(6) . . . . ?
N21 C21 C211 C212 120.0(5) . . . . ?
C221 C21 C211 C212 -1.3(7) . . . . ?
C231 C21 C211 C212 -120.6(5) . . . . ?
C216 C211 C212 C213 -2.3(8) . . . . ?
C21 C211 C212 C213 178.4(5) . . . . ?
C216 C211 C212 S21 -178.8(4) . . . . ?
C21 C211 C212 S21 1.9(8) . . . . ?
C222 S21 C212 C211 -2.7(5) . . . . ?
C222 S21 C212 C213 -179.3(4) . . . . ?
C211 C212 C213 C214 1.3(9) . . . . ?
S21 C212 C213 C214 178.2(5) . . . . ?
C212 C213 C214 C215 -0.4(10) . . . . ?
C213 C214 C215 C216 0.5(10) . . . . ?
C214 C215 C216 C211 -1.6(10) . . . . ?
C212 C211 C216 C215 2.4(8) . . . . ?
C21 C211 C216 C215 -178.2(5) . . . . ?
N21 C21 C221 C226 54.9(6) . . . . ?
C211 C21 C221 C226 178.7(5) . . . . ?
C231 C21 C221 C226 -62.0(6) . . . . ?
N21 C21 C221 C222 -121.5(5) . . . . ?
C211 C21 C221 C222 2.3(7) . . . . ?
C231 C21 C221 C222 121.6(5) . . . . ?
C226 C221 C222 C223 0.4(8) . . . . ?
C21 C221 C222 C223 176.8(5) . . . . ?
C226 C221 C222 S21 179.6(4) . . . . ?
C21 C221 C222 S21 -4.0(8) . . . . ?
C212 S21 C222 C221 3.7(5) . . . . ?
C212 S21 C222 C223 -177.1(4) . . . . ?
C221 C222 C223 C224 -2.6(9) . . . . ?
S21 C222 C223 C224 178.2(5) . . . . ?
C222 C223 C224 C225 3.5(10) . . . . ?
C223 C224 C225 C226 -2.4(9) . . . . ?
C224 C225 C226 C221 0.3(9) . . . . ?
C222 C221 C226 C225 0.7(8) . . . . ?
C21 C221 C226 C225 -176.0(5) . . . . ?
N21 C21 C231 C236 178.5(5) . . . . ?
C221 C21 C231 C236 -66.5(6) . . . . ?
C211 C21 C231 C236 57.6(6) . . . . ?
N21 C21 C231 C232 -1.8(7) . . . . ?
C221 C21 C231 C232 113.2(5) . . . . ?
C211 C21 C231 C232 -122.6(5) . . . . ?
C236 C231 C232 C233 0.0(8) . . . . ?
C21 C231 C232 C233 -179.8(5) . . . . ?
C231 C232 C233 C234 0.4(9) . . . . ?
C232 C233 C234 C235 -0.4(9) . . . . ?
C232 C233 C234 Cl21 180.0(4) . . . . ?
C233 C234 C235 C236 0.1(9) . . . . ?
Cl21 C234 C235 C236 179.7(4) . . . . ?
C232 C231 C236 C235 -0.3(8) . . . . ?
C21 C231 C236 C235 179.4(5) . . . . ?
C234 C235 C236 C231 0.3(9) . . . . ?
N22 C24 C241 C242 144.4(5) . . . . ?
C251 C24 C241 C242 22.5(7) . . . . ?
C261 C24 C241 C242 -95.8(6) . . . . ?
N22 C24 C241 C246 -37.9(6) . . . . ?
C251 C24 C241 C246 -159.8(5) . . . . ?
C261 C24 C241 C246 81.9(5) . . . . ?
C246 C241 C242 C243 0.3(8) . . . . ?
C24 C241 C242 C243 178.0(5) . . . . ?
C246 C241 C242 S22 -175.6(4) . . . . ?
C24 C241 C242 S22 2.1(7) . . . . ?
C252 S22 C242 C241 -20.6(5) . . . . ?
C252 S22 C242 C243 163.3(4) . . . . ?
C241 C242 C243 C244 -0.4(8) . . . . ?
S22 C242 C243 C244 175.9(5) . . . . ?
C242 C243 C244 C245 0.3(9) . . . . ?
C243 C244 C245 C246 -0.1(10) . . . . ?
C244 C245 C246 C241 0.1(9) . . . . ?
C242 C241 C246 C245 -0.1(8) . . . . ?
C24 C241 C246 C245 -178.0(5) . . . . ?
N22 C24 C251 C252 -149.5(5) . . . . ?
C241 C24 C251 C252 -25.7(7) . . . . ?
C261 C24 C251 C252 93.6(6) . . . . ?
N22 C24 C251 C256 35.0(6) . . . . ?
C241 C24 C251 C256 158.8(5) . . . . ?
C261 C24 C251 C256 -81.9(5) . . . . ?
C256 C251 C252 C253 0.7(8) . . . . ?
C24 C251 C252 C253 -174.8(5) . . . . ?
C256 C251 C252 S22 179.6(4) . . . . ?
C24 C251 C252 S22 4.1(7) . . . . ?
C242 S22 C252 C251 17.5(5) . . . . ?
C242 S22 C252 C253 -163.5(4) . . . . ?
C251 C252 C253 C254 0.0(9) . . . . ?
S22 C252 C253 C254 -179.0(5) . . . . ?
C252 C253 C254 C255 -0.8(9) . . . . ?
C253 C254 C255 C256 0.8(10) . . . . ?
C254 C255 C256 C251 -0.1(9) . . . . ?
C252 C251 C256 C255 -0.7(8) . . . . ?
C24 C251 C256 C255 175.1(5) . . . . ?
N22 C24 C261 C262 -16.1(7) . . . . ?
C251 C24 C261 C262 99.7(6) . . . . ?
C241 C24 C261 C262 -137.3(5) . . . . ?
N22 C24 C261 C266 166.7(5) . . . . ?
C251 C24 C261 C266 -77.4(6) . . . . ?
C241 C24 C261 C266 45.6(6) . . . . ?
C266 C261 C262 C263 -2.7(8) . . . . ?
C24 C261 C262 C263 -179.9(5) . . . . ?
C261 C262 C263 C264 1.6(9) . . . . ?
C262 C263 C264 C265 0.8(9) . . . . ?
C262 C263 C264 Cl22 -178.7(4) . . . . ?
C263 C264 C265 C266 -2.0(8) . . . . ?
Cl22 C264 C265 C266 177.4(4) . . . . ?
C264 C265 C266 C261 0.9(9) . . . . ?
C262 C261 C266 C265 1.4(8) . . . . ?
C24 C261 C266 C265 178.7(5) . . . . ?
N31 C31 C311 C312 76.7(6) . . . . ?
C331 C31 C311 C312 -163.1(5) . . . . ?
C321 C31 C311 C312 -40.2(6) . . . . ?
N31 C31 C311 C316 -95.9(5) . . . . ?
C331 C31 C311 C316 24.3(6) . . . . ?
C321 C31 C311 C316 147.2(5) . . . . ?
C316 C311 C312 C313 -2.8(8) . . . . ?
C31 C311 C312 C313 -175.8(5) . . . . ?
C316 C311 C312 S31 175.0(4) . . . . ?
C31 C311 C312 S31 2.0(7) . . . . ?
C322 S31 C312 C311 29.7(5) . . . . ?
C322 S31 C312 C313 -152.4(4) . . . . ?
C311 C312 C313 C314 2.9(9) . . . . ?
S31 C312 C313 C314 -175.1(5) . . . . ?
C312 C313 C314 C315 -1.1(9) . . . . ?
C313 C314 C315 C316 -0.4(9) . . . . ?
C314 C315 C316 C311 0.4(9) . . . . ?
C312 C311 C316 C315 1.2(8) . . . . ?
C31 C311 C316 C315 174.1(5) . . . . ?
N31 C31 C321 C326 99.9(6) . . . . ?
C311 C31 C321 C326 -141.5(5) . . . . ?
C331 C31 C321 C326 -17.0(7) . . . . ?
N31 C31 C321 C322 -76.3(6) . . . . ?
C311 C31 C321 C322 42.3(7) . . . . ?
C331 C31 C321 C322 166.8(5) . . . . ?
C326 C321 C322 C323 -3.0(9) . . . . ?
C31 C321 C322 C323 173.4(5) . . . . ?
C326 C321 C322 S31 177.4(4) . . . . ?
C31 C321 C322 S31 -6.2(7) . . . . ?
C312 S31 C322 C323 153.1(5) . . . . ?
C312 S31 C322 C321 -27.3(5) . . . . ?
C321 C322 C323 C324 0.5(10) . . . . ?
S31 C322 C323 C324 -179.9(5) . . . . ?
C322 C323 C324 C325 2.4(10) . . . . ?
C323 C324 C325 C326 -2.7(10) . . . . ?
C324 C325 C326 C321 0.1(10) . . . . ?
C322 C321 C326 C325 2.8(9) . . . . ?
C31 C321 C326 C325 -173.6(5) . . . . ?
N31 C31 C331 C332 170.1(5) . . . . ?
C311 C31 C331 C332 49.8(6) . . . . ?
C321 C31 C331 C332 -74.6(6) . . . . ?
N31 C31 C331 C336 -15.4(7) . . . . ?
C311 C31 C331 C336 -135.8(5) . . . . ?
C321 C31 C331 C336 99.8(6) . . . . ?
C336 C331 C332 C333 1.8(9) . . . . ?
C31 C331 C332 C333 176.4(5) . . . . ?
C331 C332 C333 C334 0.0(9) . . . . ?
C332 C333 C334 C335 -0.8(9) . . . . ?
C332 C333 C334 Cl31 180.0(4) . . . . ?
C333 C334 C335 C336 -0.1(9) . . . . ?
Cl31 C334 C335 C336 179.1(4) . . . . ?
C332 C331 C336 C335 -2.8(8) . . . . ?
C31 C331 C336 C335 -177.3(5) . . . . ?
C334 C335 C336 C331 1.9(9) . . . . ?
N32 C34 C341 C342 -123.5(5) . . . . ?
C361 C34 C341 C342 118.7(5) . . . . ?
C351 C34 C341 C342 -0.8(7) . . . . ?
N32 C34 C341 C346 56.2(6) . . . . ?
C361 C34 C341 C346 -61.6(6) . . . . ?
C351 C34 C341 C346 178.9(4) . . . . ?
C346 C341 C342 C343 -0.1(8) . . . . ?
C34 C341 C342 C343 179.6(5) . . . . ?
C346 C341 C342 S32 -179.2(4) . . . . ?
C34 C341 C342 S32 0.4(8) . . . . ?
C352 S32 C342 C341 2.1(5) . . . . ?
C352 S32 C342 C343 -177.1(4) . . . . ?
C341 C342 C343 C344 0.8(8) . . . . ?
S32 C342 C343 C344 -180.0(5) . . . . ?
C342 C343 C344 C345 -0.3(9) . . . . ?
C343 C344 C345 C346 -0.8(9) . . . . ?
C344 C345 C346 C341 1.6(9) . . . . ?
C342 C341 C346 C345 -1.1(8) . . . . ?
C34 C341 C346 C345 179.2(5) . . . . ?
N32 C34 C351 C352 118.3(5) . . . . ?
C361 C34 C351 C352 -122.3(5) . . . . ?
C341 C34 C351 C352 -2.3(7) . . . . ?
N32 C34 C351 C356 -58.9(6) . . . . ?
C361 C34 C351 C356 60.5(6) . . . . ?
C341 C34 C351 C356 -179.5(4) . . . . ?
C356 C351 C352 C353 0.1(7) . . . . ?
C34 C351 C352 C353 -177.1(5) . . . . ?
C356 C351 C352 S32 -177.2(4) . . . . ?
C34 C351 C352 S32 5.7(7) . . . . ?
C342 S32 C352 C351 -5.0(5) . . . . ?
C342 S32 C352 C353 177.5(4) . . . . ?
C351 C352 C353 C354 -0.8(8) . . . . ?
S32 C352 C353 C354 176.8(4) . . . . ?
C352 C353 C354 C355 1.3(9) . . . . ?
C353 C354 C355 C356 -1.2(9) . . . . ?
C354 C355 C356 C351 0.4(9) . . . . ?
C352 C351 C356 C355 0.1(8) . . . . ?
C34 C351 C356 C355 177.5(5) . . . . ?
N32 C34 C361 C366 -5.1(7) . . . . ?
C341 C34 C361 C366 111.0(6) . . . . ?
C351 C34 C361 C366 -125.3(6) . . . . ?
N32 C34 C361 C362 174.8(5) . . . . ?
C341 C34 C361 C362 -69.0(6) . . . . ?
C351 C34 C361 C362 54.6(6) . . . . ?
C366 C361 C362 C363 -0.2(8) . . . . ?
C34 C361 C362 C363 179.8(5) . . . . ?
C361 C362 C363 C364 1.6(9) . . . . ?
C362 C363 C364 C365 -2.0(9) . . . . ?
C362 C363 C364 Cl32 178.4(4) . . . . ?
C363 C364 C365 C366 0.9(9) . . . . ?
Cl32 C364 C365 C366 -179.5(4) . . . . ?
C362 C361 C366 C365 -0.9(9) . . . . ?
C34 C361 C366 C365 179.1(5) . . . . ?
C364 C365 C366 C361 0.6(9) . . . . ?
N41 C41 C411 C416 -55.1(6) . . . . ?
C421 C41 C411 C416 -176.9(5) . . . . ?
C431 C41 C411 C416 64.0(6) . . . . ?
N41 C41 C411 C412 120.8(6) . . . . ?
C421 C41 C411 C412 -1.1(7) . . . . ?
C431 C41 C411 C412 -120.2(6) . . . . ?
C416 C411 C412 C413 -2.8(8) . . . . ?
C41 C411 C412 C413 -178.7(5) . . . . ?
C416 C411 C412 S41 -179.5(5) . . . . ?
C41 C411 C412 S41 4.6(8) . . . . ?
C422 S41 C412 C413 178.5(5) . . . . ?
C422 S41 C412 C411 -4.7(6) . . . . ?
C411 C412 C413 C414 3.1(9) . . . . ?
S41 C412 C413 C414 -180.0(5) . . . . ?
C412 C413 C414 C415 -1.5(11) . . . . ?
C413 C414 C415 C416 -0.3(11) . . . . ?
C412 C411 C416 C415 1.2(9) . . . . ?
C41 C411 C416 C415 177.3(6) . . . . ?
C414 C415 C416 C411 0.4(10) . . . . ?
N41 C41 C421 C426 53.5(6) . . . . ?
C411 C41 C421 C426 177.8(5) . . . . ?
C431 C41 C421 C426 -63.4(6) . . . . ?
N41 C41 C421 C422 -125.9(5) . . . . ?
C411 C41 C421 C422 -1.6(7) . . . . ?
C431 C41 C421 C422 117.2(6) . . . . ?
C426 C421 C422 C423 0.3(8) . . . . ?
C41 C421 C422 C423 179.6(5) . . . . ?
C426 C421 C422 S41 -178.7(4) . . . . ?
C41 C421 C422 S41 0.7(8) . . . . ?
C412 S41 C422 C423 -176.9(5) . . . . ?
C412 S41 C422 C421 2.2(6) . . . . ?
C421 C422 C423 C424 -1.0(9) . . . . ?
S41 C422 C423 C424 178.1(5) . . . . ?
C422 C423 C424 C425 1.3(10) . . . . ?
C423 C424 C425 C426 -0.9(10) . . . . ?
C424 C425 C426 C421 0.2(9) . . . . ?
C422 C421 C426 C425 0.1(8) . . . . ?
C41 C421 C426 C425 -179.3(5) . . . . ?
N41 C41 C431 C436 179.4(5) . . . . ?
C421 C41 C431 C436 -65.7(6) . . . . ?
C411 C41 C431 C436 59.2(6) . . . . ?
N41 C41 C431 C432 -0.5(7) . . . . ?
C421 C41 C431 C432 114.4(6) . . . . ?
C411 C41 C431 C432 -120.6(6) . . . . ?
C436 C431 C432 C433 -0.6(9) . . . . ?
C41 C431 C432 C433 179.3(5) . . . . ?
C431 C432 C433 C434 0.1(9) . . . . ?
C432 C433 C434 C435 0.3(9) . . . . ?
C432 C433 C434 Cl41 178.4(5) . . . . ?
C433 C434 C435 C436 -0.2(9) . . . . ?
Cl41 C434 C435 C436 -178.3(4) . . . . ?
C432 C431 C436 C435 0.7(9) . . . . ?
C41 C431 C436 C435 -179.2(5) . . . . ?
C434 C435 C436 C431 -0.3(9) . . . . ?
N42 C44 C441 C446 -94.4(6) . . . . ?
C451 C44 C441 C446 147.3(5) . . . . ?
C461 C44 C441 C446 25.6(7) . . . . ?
N42 C44 C441 C442 77.0(6) . . . . ?
C451 C44 C441 C442 -41.3(6) . . . . ?
C461 C44 C441 C442 -162.9(5) . . . . ?
C446 C441 C442 C443 -3.9(8) . . . . ?
C44 C441 C442 C443 -175.7(5) . . . . ?
C446 C441 C442 S42 174.6(4) . . . . ?
C44 C441 C442 S42 2.7(7) . . . . ?
C452 S42 C442 C443 -152.2(4) . . . . ?
C452 S42 C442 C441 29.3(5) . . . . ?
C441 C442 C443 C444 3.5(9) . . . . ?
S42 C442 C443 C444 -175.1(5) . . . . ?
C442 C443 C444 C445 -1.0(10) . . . . ?
C443 C444 C445 C446 -1.0(10) . . . . ?
C444 C445 C446 C441 0.5(9) . . . . ?
C442 C441 C446 C445 1.9(8) . . . . ?
C44 C441 C446 C445 173.5(5) . . . . ?
N42 C44 C451 C456 97.6(5) . . . . ?
C441 C44 C451 C456 -141.6(5) . . . . ?
C461 C44 C451 C456 -18.5(6) . . . . ?
N42 C44 C451 C452 -76.5(5) . . . . ?
C441 C44 C451 C452 44.2(6) . . . . ?
C461 C44 C451 C452 167.3(4) . . . . ?
C456 C451 C452 C453 -1.9(8) . . . . ?
C44 C451 C452 C453 172.6(5) . . . . ?
C456 C451 C452 S42 178.3(4) . . . . ?
C44 C451 C452 S42 -7.3(7) . . . . ?
C442 S42 C452 C453 153.5(4) . . . . ?
C442 S42 C452 C451 -26.7(5) . . . . ?
C451 C452 C453 C454 -0.2(9) . . . . ?
S42 C452 C453 C454 179.6(5) . . . . ?
C452 C453 C454 C455 2.7(9) . . . . ?
C453 C454 C455 C456 -3.1(9) . . . . ?
C452 C451 C456 C455 1.5(8) . . . . ?
C44 C451 C456 C455 -172.9(5) . . . . ?
C454 C455 C456 C451 1.0(9) . . . . ?
N42 C44 C461 C462 -13.6(7) . . . . ?
C441 C44 C461 C462 -135.1(5) . . . . ?
C451 C44 C461 C462 101.5(5) . . . . ?
N42 C44 C461 C466 170.5(5) . . . . ?
C441 C44 C461 C466 49.0(6) . . . . ?
C451 C44 C461 C466 -74.4(6) . . . . ?
C466 C461 C462 C463 -1.2(8) . . . . ?
C44 C461 C462 C463 -177.2(5) . . . . ?
C461 C462 C463 C464 0.7(9) . . . . ?
C462 C463 C464 C465 0.2(9) . . . . ?
C462 C463 C464 Cl42 178.7(5) . . . . ?
C463 C464 C465 C466 -0.7(9) . . . . ?
Cl42 C464 C465 C466 -179.1(4) . . . . ?
C464 C465 C466 C461 0.2(9) . . . . ?
C462 C461 C466 C465 0.7(8) . . . . ?
C44 C461 C466 C465 176.8(5) . . . . ?
