#------------------------------------------------------------------------------
#$Date: 2025-11-05 02:35:28 +0200 (Wed, 05 Nov 2025) $
#$Revision: 303173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/12/7251219.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_7251219
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 343.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 95.0705(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4379(12)
_cell_length_b                   11.5895(6)
_cell_length_c                   44.419(2)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.30
_cell_volume                     14069.6(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 0.999
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            435231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.816
_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  0.7454
_exptl_absorpt_correction_T_min  0.6949
_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       block
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.724
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1803
_refine_ls_number_reflns         28785
_refine_ls_number_restraints     679
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0644
_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)+(0.0783P)²+24.6989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23148
_reflns_number_total             28785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00969c2.cif
_cod_data_source_block           cq115
_cod_original_cell_volume        14069.6(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251219
_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   0.871
_shelx_estimated_absorpt_t_max   0.958
_exptl_absorpt_special_details
'Additional spherical absorption correction applied with mu*r =  0.20'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.22564(4) 0.87280(8) 0.73191(2) 0.0590(3) Uani 1 1 d . . . . .
Cl12 Cl 0.06444(4) -0.04582(8) 0.47490(2) 0.0581(3) Uani 1 1 d . . . . .
Cl22 Cl 0.26580(4) 1.37612(7) 0.51598(2) 0.0523(2) Uani 1 1 d . . . . .
Cl31 Cl 0.72133(3) -0.35688(7) 0.73325(2) 0.0473(2) Uani 1 1 d . . . . .
Cl32 Cl 0.56300(3) 0.54667(7) 0.47368(2) 0.0464(2) Uani 1 1 d . . . . .
Cl42 Cl 0.75988(4) 0.12740(7) 0.51194(2) 0.0481(2) Uani 1 1 d . . . . .
S11 S 0.28421(4) 0.22161(8) 0.67404(2) 0.0538(2) Uani 1 1 d . . . . .
S12 S 0.03997(3) 0.63534(6) 0.57165(2) 0.03470(17) Uani 1 1 d . . . . .
S22 S 0.19779(3) 0.72491(7) 0.57566(2) 0.03814(19) Uani 1 1 d . . . . .
S31 S 0.79787(3) 0.27670(7) 0.66968(2) 0.03839(19) Uani 1 1 d . . . . .
S32 S 0.54401(3) -0.13642(6) 0.57021(2) 0.03195(17) Uani 1 1 d . . . . .
S42 S 0.69828(3) 0.77387(7) 0.57472(2) 0.0430(2) Uani 1 1 d . . . . .
N11 N 0.18388(8) 0.4611(2) 0.62485(5) 0.0235(5) Uani 1 1 d . . . . .
H11 H 0.1916(12) 0.520(3) 0.6167(8) 0.035 Uiso 1 1 d . U . . .
N12 N 0.10282(8) 0.3762(2) 0.57870(5) 0.0242(5) Uani 1 1 d . . . . .
H12 H 0.0947(12) 0.426(3) 0.5913(8) 0.036 Uiso 1 1 d . U . . .
N22 N 0.30108(8) 0.9603(2) 0.62229(5) 0.0226(4) Uani 1 1 d . . . . .
H22 H 0.2948(12) 1.020(3) 0.6313(8) 0.034 Uiso 1 1 d . U . . .
N31 N 0.68895(8) 0.04522(19) 0.62335(5) 0.0217(4) Uani 1 1 d . . . . .
H31 H 0.6966(12) -0.018(3) 0.6142(7) 0.032 Uiso 1 1 d . U . . .
N32 N 0.60582(8) 0.12539(19) 0.57741(5) 0.0215(4) Uani 1 1 d . . . . .
H32 H 0.5976(12) 0.078(3) 0.5898(7) 0.032 Uiso 1 1 d . U . . .
N42 N 0.80537(8) 0.5356(2) 0.61875(5) 0.0228(5) Uani 1 1 d . . . . .
H42 H 0.7997(12) 0.482(3) 0.6301(8) 0.034 Uiso 1 1 d . U . . .
C11 C 0.21728(10) 0.4468(2) 0.65260(6) 0.0250(5) Uani 1 1 d . . . . .
C12 C 0.18647(10) 0.3643(2) 0.60352(6) 0.0282(6) Uani 1 1 d . . . . .
H12A H 0.175104 0.292733 0.612852 0.034 Uiso 1 1 calc R U . . .
H12B H 0.220854 0.352610 0.599076 0.034 Uiso 1 1 calc R U . . .
C13 C 0.15507(9) 0.3879(2) 0.57429(6) 0.0261(6) Uani 1 1 d . . . . .
H13A H 0.161596 0.466961 0.567219 0.031 Uiso 1 1 calc R U . . .
H13B H 0.163764 0.332942 0.558569 0.031 Uiso 1 1 calc R U . . .
C14 C 0.06849(9) 0.3878(2) 0.55100(6) 0.0235(5) Uani 1 1 d . . . . .
C23 C 0.29778(11) 0.8607(3) 0.64282(6) 0.0311(6) Uani 1 1 d . . . . .
H23A H 0.262652 0.848738 0.647957 0.047 Uiso 1 1 d R U . A .
H23B H 0.306553 0.790236 0.631353 0.047 Uiso 1 1 d R U . . .
C24 C 0.26688(9) 0.9496(2) 0.59473(5) 0.0203(5) Uani 1 1 d . . . . .
C31 C 0.72439(9) 0.0583(2) 0.65016(6) 0.0219(5) Uani 1 1 d . . . . .
C32 C 0.69009(10) 0.1410(2) 0.60165(6) 0.0259(6) Uani 1 1 d . . . . .
H32A H 0.724176 0.154121 0.596781 0.031 Uiso 1 1 calc R U . . .
H32B H 0.678350 0.212479 0.610855 0.031 Uiso 1 1 calc R U . . .
C33 C 0.65812(9) 0.1144(2) 0.57283(6) 0.0233(5) Uani 1 1 d . . . . .
H33A H 0.666298 0.168042 0.556683 0.028 Uiso 1 1 calc R U . . .
H33B H 0.664845 0.034840 0.566185 0.028 Uiso 1 1 calc R U . . .
C34 C 0.57130(9) 0.1122(2) 0.54981(5) 0.0204(5) Uani 1 1 d . . . . .
C44 C 0.76841(9) 0.5497(2) 0.59275(5) 0.0200(5) Uani 1 1 d . . . . .
C111 C 0.19698(11) 0.3475(2) 0.67052(6) 0.0307(6) Uani 1 1 d . . . . .
C112 C 0.22346(13) 0.2505(3) 0.68077(7) 0.0384(7) Uani 1 1 d . . . . .
C113 C 0.20152(18) 0.1662(3) 0.69756(8) 0.0575(11) Uani 1 1 d . . . . .
H113 H 0.219935 0.100394 0.704436 0.069 Uiso 1 1 calc R U . . .
C114 C 0.15431(19) 0.1765(4) 0.70423(8) 0.0649(13) Uani 1 1 d . . . . .
H114 H 0.140056 0.118787 0.715836 0.078 Uiso 1 1 calc R U . . .
C115 C 0.12694(16) 0.2721(3) 0.69399(8) 0.0538(10) Uani 1 1 d . . . . .
H115 H 0.093838 0.279733 0.698410 0.065 Uiso 1 1 calc R U . . .
C116 C 0.14837(13) 0.3558(3) 0.67734(7) 0.0422(8) Uani 1 1 d . . . . .
H116 H 0.129526 0.420727 0.670338 0.051 Uiso 1 1 calc R U . . .
C121 C 0.27032(10) 0.4319(2) 0.64455(6) 0.0276(6) Uani 1 1 d . . . . .
C122 C 0.30046(11) 0.3379(3) 0.65218(7) 0.0353(7) Uani 1 1 d . . . . .
C123 C 0.34796(12) 0.3340(3) 0.64264(8) 0.0496(9) Uani 1 1 d . . . . .
H123 H 0.368169 0.269202 0.647821 0.059 Uiso 1 1 calc R U . . .
C124 C 0.36563(12) 0.4212(4) 0.62614(8) 0.0517(10) Uani 1 1 d . . . . .
H124 H 0.397668 0.416423 0.619689 0.062 Uiso 1 1 calc R U . . .
C125 C 0.33679(12) 0.5167(4) 0.61883(8) 0.0475(9) Uani 1 1 d . . . . .
H125 H 0.349000 0.578619 0.607675 0.057 Uiso 1 1 calc R U . . .
C126 C 0.28984(11) 0.5208(3) 0.62798(7) 0.0362(7) Uani 1 1 d . . . . .
H126 H 0.270135 0.586485 0.622802 0.043 Uiso 1 1 calc R U . . .
C131 C 0.21689(10) 0.5562(2) 0.67230(6) 0.0257(5) Uani 1 1 d . . . . .
C132 C 0.18570(11) 0.6483(2) 0.66576(7) 0.0319(6) Uani 1 1 d . . . . .
H132 H 0.162373 0.644652 0.648661 0.038 Uiso 1 1 calc R U . . .
C133 C 0.18813(12) 0.7470(3) 0.68412(7) 0.0370(7) Uani 1 1 d . . . . .
H133 H 0.166784 0.810310 0.679448 0.044 Uiso 1 1 calc R U . . .
C134 C 0.22156(12) 0.7510(3) 0.70877(7) 0.0362(7) Uani 1 1 d . . . . .
C135 C 0.25299(12) 0.6596(3) 0.71613(7) 0.0370(7) Uani 1 1 d . . . . .
H135 H 0.275971 0.663366 0.733401 0.044 Uiso 1 1 calc R U . . .
C136 C 0.25023(11) 0.5628(3) 0.69783(6) 0.0319(6) Uani 1 1 d . . . . .
H136 H 0.271479 0.499534 0.702747 0.038 Uiso 1 1 calc R U . . .
C141 C 0.01765(9) 0.4051(2) 0.56252(6) 0.0254(5) Uani 1 1 d . . . . .
C142 C 0.00364(10) 0.5113(2) 0.57358(6) 0.0283(6) Uani 1 1 d . . . . .
C143 C -0.03976(11) 0.5233(3) 0.58737(7) 0.0385(7) Uani 1 1 d . . . . .
H143 H -0.048519 0.596491 0.594882 0.046 Uiso 1 1 calc R U . . .
C144 C -0.06996(11) 0.4302(3) 0.59016(8) 0.0432(8) Uani 1 1 d . . . . .
H144 H -0.098877 0.438009 0.600271 0.052 Uiso 1 1 calc R U . . .
C145 C -0.05794(12) 0.3248(3) 0.57812(8) 0.0430(8) Uani 1 1 d . . . . .
H145 H -0.079341 0.260746 0.579199 0.052 Uiso 1 1 calc R U . . .
C146 C -0.01463(11) 0.3126(3) 0.56448(7) 0.0356(7) Uani 1 1 d . . . . .
H146 H -0.006740 0.239913 0.556314 0.043 Uiso 1 1 calc R U . . .
C151 C 0.08322(9) 0.4915(2) 0.53197(6) 0.0248(5) Uani 1 1 d . . . . .
C152 C 0.07262(10) 0.6039(2) 0.54030(6) 0.0276(6) Uani 1 1 d . . . . .
C153 C 0.08960(11) 0.6990(3) 0.52480(7) 0.0342(6) Uani 1 1 d . . . . .
H153 H 0.080928 0.775001 0.530333 0.041 Uiso 1 1 calc R U . . .
C154 C 0.11882(12) 0.6824(3) 0.50157(7) 0.0393(7) Uani 1 1 d . . . . .
H154 H 0.130618 0.746863 0.491178 0.047 Uiso 1 1 calc R U . . .
C155 C 0.13101(12) 0.5719(3) 0.49335(7) 0.0393(7) Uani 1 1 d . . . . .
H155 H 0.151676 0.560264 0.477552 0.047 Uiso 1 1 calc R U . . .
C156 C 0.11296(11) 0.4776(3) 0.50827(6) 0.0318(6) Uani 1 1 d . . . . .
H156 H 0.121052 0.401928 0.502188 0.038 Uiso 1 1 calc R U . . .
C161 C 0.06847(9) 0.2766(2) 0.53231(6) 0.0252(5) Uani 1 1 d . . . . .
C162 C 0.09206(11) 0.1768(2) 0.54305(7) 0.0330(6) Uani 1 1 d . . . . .
H162 H 0.109179 0.176566 0.562594 0.040 Uiso 1 1 calc R U . . .
C163 C 0.09093(12) 0.0768(3) 0.52547(8) 0.0389(7) Uani 1 1 d . . . . .
H163 H 0.107800 0.009308 0.532703 0.047 Uiso 1 1 calc R U . . .
C164 C 0.06499(11) 0.0775(3) 0.49750(7) 0.0363(7) Uani 1 1 d . . . . .
C165 C 0.03960(11) 0.1742(3) 0.48671(7) 0.0340(6) Uani 1 1 d . . . . .
H165 H 0.021145 0.172746 0.467583 0.041 Uiso 1 1 calc R U . . .
C166 C 0.04146(10) 0.2730(3) 0.50416(6) 0.0299(6) Uani 1 1 d . . . . .
H166 H 0.024063 0.339663 0.496883 0.036 Uiso 1 1 calc R U . . .
C241 C 0.28525(9) 0.8481(2) 0.57689(6) 0.0225(5) Uani 1 1 d . . . . .
C242 C 0.25865(10) 0.7492(2) 0.56858(6) 0.0262(6) Uani 1 1 d . . . . .
C243 C 0.28033(12) 0.6590(3) 0.55359(7) 0.0366(7) Uani 1 1 d . . . . .
H243 H 0.261718 0.592038 0.547981 0.044 Uiso 1 1 calc R U . . .
C244 C 0.32813(13) 0.6661(3) 0.54688(7) 0.0405(8) Uani 1 1 d . . . . .
H244 H 0.342695 0.603990 0.536959 0.049 Uiso 1 1 calc R U . . .
C245 C 0.35493(12) 0.7645(3) 0.55472(7) 0.0388(7) Uani 1 1 d . . . . .
H245 H 0.387945 0.770547 0.550017 0.047 Uiso 1 1 calc R U . . .
C246 C 0.33363(11) 0.8537(3) 0.56937(7) 0.0325(6) Uani 1 1 d . . . . .
H246 H 0.352362 0.920979 0.574497 0.039 Uiso 1 1 calc R U . . .
C251 C 0.21371(9) 0.9392(2) 0.60292(6) 0.0218(5) Uani 1 1 d . . . . .
C252 C 0.18238(10) 0.8472(2) 0.59571(6) 0.0264(6) Uani 1 1 d . . . . .
C253 C 0.13447(11) 0.8478(3) 0.60443(8) 0.0387(7) Uani 1 1 d . . . . .
H253 H 0.113610 0.783824 0.599594 0.046 Uiso 1 1 calc R U . . .
C254 C 0.11736(11) 0.9398(3) 0.61986(8) 0.0442(8) Uani 1 1 d . . . . .
H254 H 0.084600 0.940274 0.625210 0.053 Uiso 1 1 calc R U . . .
C255 C 0.14811(11) 1.0322(3) 0.62760(8) 0.0415(8) Uani 1 1 d . . . . .
H255 H 0.136789 1.095493 0.638646 0.050 Uiso 1 1 calc R U . . .
C256 C 0.19532(10) 1.0313(3) 0.61911(7) 0.0312(6) Uani 1 1 d . . . . .
H256 H 0.216071 1.095133 0.624384 0.037 Uiso 1 1 calc R U . . .
C261 C 0.26911(9) 1.0592(2) 0.57541(6) 0.0212(5) Uani 1 1 d . . . . .
C262 C 0.23609(11) 1.0685(2) 0.54966(6) 0.0298(6) Uani 1 1 d . . . . .
H262 H 0.213970 1.007057 0.544514 0.036 Uiso 1 1 calc R U . . .
C263 C 0.23519(11) 1.1656(3) 0.53163(6) 0.0337(6) Uani 1 1 d . . . . .
H263 H 0.212571 1.171192 0.514222 0.040 Uiso 1 1 calc R U . . .
C264 C 0.26742(12) 1.2542(2) 0.53915(6) 0.0317(6) Uani 1 1 d . . . . .
C265 C 0.30039(11) 1.2483(2) 0.56433(7) 0.0308(6) Uani 1 1 d . . . . .
H265 H 0.322382 1.310113 0.569276 0.037 Uiso 1 1 calc R U . . .
C266 C 0.30093(10) 1.1498(2) 0.58246(6) 0.0258(5) Uani 1 1 d . . . . .
H266 H 0.323496 1.144917 0.599912 0.031 Uiso 1 1 calc R U . . .
C311 C 0.77737(9) 0.0665(2) 0.64102(6) 0.0239(5) Uani 1 1 d . . . . .
C312 C 0.80974(10) 0.1570(2) 0.64755(6) 0.0283(6) Uani 1 1 d . . . . .
C313 C 0.85692(11) 0.1552(3) 0.63734(7) 0.0377(7) Uani 1 1 d . . . . .
H313 H 0.878449 0.218348 0.641740 0.045 Uiso 1 1 calc R U . . .
C314 C 0.87200(11) 0.0636(3) 0.62119(7) 0.0420(8) Uani 1 1 d . . . . .
H314 H 0.903885 0.063257 0.614414 0.050 Uiso 1 1 calc R U . . .
C315 C 0.84077(11) -0.0287(3) 0.61470(7) 0.0391(7) Uani 1 1 d . . . . .
H315 H 0.851180 -0.093217 0.603732 0.047 Uiso 1 1 calc R U . . .
C316 C 0.79406(10) -0.0259(3) 0.62444(6) 0.0309(6) Uani 1 1 d . . . . .
H316 H 0.772644 -0.088935 0.619657 0.037 Uiso 1 1 calc R U . . .
C321 C 0.70810(10) 0.1617(2) 0.66830(6) 0.0259(6) Uani 1 1 d . . . . .
C322 C 0.73739(11) 0.2549(2) 0.67826(6) 0.0301(6) Uani 1 1 d . . . . .
C323 C 0.71930(13) 0.3415(3) 0.69622(7) 0.0402(7) Uani 1 1 d . . . . .
H323 H 0.739845 0.403940 0.702999 0.048 Uiso 1 1 calc R U . . .
C324 C 0.67235(14) 0.3367(3) 0.70408(7) 0.0433(8) Uani 1 1 d . . . . .
H324 H 0.660544 0.395368 0.716495 0.052 Uiso 1 1 calc R U . . .
C325 C 0.64162(13) 0.2462(3) 0.69395(7) 0.0411(8) Uani 1 1 d . . . . .
H325 H 0.608727 0.243537 0.699033 0.049 Uiso 1 1 calc R U . . .
C326 C 0.65982(11) 0.1600(3) 0.67633(7) 0.0331(6) Uani 1 1 d . . . . .
H326 H 0.638968 0.098107 0.669522 0.040 Uiso 1 1 calc R U . . .
C331 C 0.72247(9) -0.0492(2) 0.67052(6) 0.0225(5) Uani 1 1 d . . . . .
C332 C 0.75330(10) -0.0539(2) 0.69714(6) 0.0280(6) Uani 1 1 d . . . . .
H332 H 0.774564 0.009135 0.702292 0.034 Uiso 1 1 calc R U . . .
C333 C 0.75365(11) -0.1485(3) 0.71630(6) 0.0303(6) Uani 1 1 d . . . . .
H333 H 0.775144 -0.150917 0.734266 0.036 Uiso 1 1 calc R U . . .
C334 C 0.72216(11) -0.2392(2) 0.70878(7) 0.0312(6) Uani 1 1 d . . . . .
C335 C 0.69153(11) -0.2379(3) 0.68269(7) 0.0328(6) Uani 1 1 d . . . . .
H335 H 0.670353 -0.301242 0.677723 0.039 Uiso 1 1 calc R U . . .
C336 C 0.69172(10) -0.1428(2) 0.66350(6) 0.0287(6) Uani 1 1 d . . . . .
H336 H 0.670568 -0.141762 0.645381 0.034 Uiso 1 1 calc R U . . .
C341 C 0.58611(9) 0.0100(2) 0.53044(6) 0.0218(5) Uani 1 1 d . . . . .
C342 C 0.57568(9) -0.1036(2) 0.53845(6) 0.0245(5) Uani 1 1 d . . . . .
C343 C 0.59203(11) -0.1971(2) 0.52257(7) 0.0317(6) Uani 1 1 d . . . . .
H343 H 0.583543 -0.273310 0.528015 0.038 Uiso 1 1 calc R U . . .
C344 C 0.62057(12) -0.1796(3) 0.49891(7) 0.0369(7) Uani 1 1 d . . . . .
H344 H 0.632055 -0.243495 0.488141 0.044 Uiso 1 1 calc R U . . .
C345 C 0.63230(12) -0.0683(3) 0.49102(7) 0.0367(7) Uani 1 1 d . . . . .
H345 H 0.652298 -0.055631 0.474932 0.044 Uiso 1 1 calc R U . . .
C346 C 0.61501(10) 0.0249(3) 0.50646(6) 0.0296(6) Uani 1 1 d . . . . .
H346 H 0.623057 0.100826 0.500553 0.036 Uiso 1 1 calc R U . . .
C351 C 0.52054(9) 0.0936(2) 0.56161(6) 0.0229(5) Uani 1 1 d . . . . .
C352 C 0.50712(9) -0.0134(2) 0.57243(6) 0.0253(5) Uani 1 1 d . . . . .
C353 C 0.46385(10) -0.0273(3) 0.58641(7) 0.0342(6) Uani 1 1 d . . . . .
H353 H 0.455214 -0.101098 0.593563 0.041 Uiso 1 1 calc R U . . .
C354 C 0.43364(10) 0.0661(3) 0.58983(7) 0.0375(7) Uani 1 1 d . . . . .
H354 H 0.404849 0.057359 0.600028 0.045 Uiso 1 1 calc R U . . .
C355 C 0.44545(11) 0.1726(3) 0.57836(7) 0.0381(7) Uani 1 1 d . . . . .
H355 H 0.424233 0.236600 0.580097 0.046 Uiso 1 1 calc R U . . .
C356 C 0.48828(10) 0.1857(3) 0.56433(7) 0.0316(6) Uani 1 1 d . . . . .
H356 H 0.495890 0.258998 0.556368 0.038 Uiso 1 1 calc R U . . .
C361 C 0.57020(9) 0.2238(2) 0.53117(6) 0.0223(5) Uani 1 1 d . . . . .
C362 C 0.59412(10) 0.3237(2) 0.54136(6) 0.0269(6) Uani 1 1 d . . . . .
H362 H 0.612234 0.324142 0.560601 0.032 Uiso 1 1 calc R U . . .
C363 C 0.59197(11) 0.4236(2) 0.52379(7) 0.0312(6) Uani 1 1 d . . . . .
H363 H 0.609035 0.491110 0.530772 0.037 Uiso 1 1 calc R U . . .
C364 C 0.56484(10) 0.4231(2) 0.49624(6) 0.0293(6) Uani 1 1 d . . . . .
C365 C 0.53925(10) 0.3262(2) 0.48582(6) 0.0293(6) Uani 1 1 d . . . . .
H365 H 0.519985 0.327595 0.466966 0.035 Uiso 1 1 calc R U . . .
C366 C 0.54214(10) 0.2273(2) 0.50329(6) 0.0260(6) Uani 1 1 d . . . . .
H366 H 0.524728 0.160382 0.496231 0.031 Uiso 1 1 calc R U . . .
C441 C 0.78563(10) 0.6511(2) 0.57432(6) 0.0244(5) Uani 1 1 d . . . . .
C442 C 0.75879(11) 0.7497(2) 0.56631(6) 0.0298(6) Uani 1 1 d . . . . .
C443 C 0.77905(14) 0.8395(3) 0.55064(7) 0.0415(8) Uani 1 1 d . . . . .
H443 H 0.759944 0.905838 0.545164 0.050 Uiso 1 1 calc R U . . .
C444 C 0.82618(15) 0.8327(3) 0.54311(7) 0.0481(9) Uani 1 1 d . . . . .
H444 H 0.840045 0.894895 0.532831 0.058 Uiso 1 1 calc R U . . .
C445 C 0.85376(14) 0.7346(3) 0.55054(7) 0.0460(9) Uani 1 1 d . . . . .
H445 H 0.886442 0.729026 0.545178 0.055 Uiso 1 1 calc R U . . .
C446 C 0.83351(12) 0.6456(3) 0.56569(7) 0.0366(7) Uani 1 1 d . . . . .
H446 H 0.852512 0.578476 0.570449 0.044 Uiso 1 1 calc R U . . .
C451 C 0.71680(9) 0.5627(2) 0.60318(6) 0.0216(5) Uani 1 1 d . . . . .
C452 C 0.68552(10) 0.6548(2) 0.59696(6) 0.0289(6) Uani 1 1 d . . . . .
C453 C 0.63925(11) 0.6575(3) 0.60840(8) 0.0412(8) Uani 1 1 d . . . . .
H453 H 0.618246 0.721667 0.604142 0.049 Uiso 1 1 calc R U . . .
C454 C 0.62431(11) 0.5685(3) 0.62557(9) 0.0468(9) Uani 1 1 d . . . . .
H454 H 0.593106 0.571121 0.633266 0.056 Uiso 1 1 calc R U . . .
C455 C 0.65465(12) 0.4747(3) 0.63171(8) 0.0412(7) Uani 1 1 d . . . . .
H455 H 0.644340 0.412216 0.643457 0.049 Uiso 1 1 calc R U . . .
C456 C 0.69976(10) 0.4727(3) 0.62071(7) 0.0313(6) Uani 1 1 d . . . . .
H456 H 0.720352 0.407806 0.625097 0.038 Uiso 1 1 calc R U . . .
C461 C 0.76802(9) 0.4409(2) 0.57297(5) 0.0206(5) Uani 1 1 d . . . . .
C462 C 0.79921(10) 0.3479(2) 0.57901(6) 0.0247(5) Uani 1 1 d . . . . .
H462 H 0.822411 0.350471 0.596188 0.030 Uiso 1 1 calc R U . . .
C463 C 0.79724(11) 0.2509(2) 0.56040(6) 0.0286(6) Uani 1 1 d . . . . .
H463 H 0.818867 0.187911 0.564789 0.034 Uiso 1 1 calc R U . . .
C464 C 0.76349(11) 0.2477(2) 0.53559(6) 0.0290(6) Uani 1 1 d . . . . .
C465 C 0.73164(11) 0.3386(3) 0.52894(6) 0.0327(6) Uani 1 1 d . . . . .
H465 H 0.708448 0.335459 0.511770 0.039 Uiso 1 1 calc R U . . .
C466 C 0.73411(10) 0.4343(2) 0.54775(6) 0.0284(6) Uani 1 1 d . . . . .
H466 H 0.712216 0.496805 0.543346 0.034 Uiso 1 1 calc R U . . .
S21 S 0.44252(3) 1.12068(7) 0.67109(2) 0.0350(2) Uani 0.9012(12) 1 d D . P A 1
Cl21 Cl 0.43325(4) 0.42357(8) 0.76212(3) 0.0562(3) Uani 0.9012(12) 1 d D . P A 1
N21 N 0.38202(9) 0.8612(2) 0.66436(5) 0.0238(5) Uani 0.9012(12) 1 d D . P A 1
H21 H 0.388280 0.907589 0.650814 0.036 Uiso 0.9012(12) 1 d R U P A 1
C21 C 0.41929(10) 0.8695(2) 0.69100(6) 0.0211(6) Uani 0.9012(12) 1 d D . P A 1
C22 C 0.33148(11) 0.8760(3) 0.67108(7) 0.0375(6) Uani 0.9012(12) 1 d D . P A 1
H22A H 0.327051 0.953975 0.679504 0.045 Uiso 0.9012(12) 1 calc R U P A 1
H22B H 0.323433 0.818574 0.686392 0.045 Uiso 0.9012(12) 1 calc R U P A 1
C211 C 0.46975(5) 0.89235(15) 0.67803(4) 0.0224(6) Uani 0.9012(12) 1 d DG . P A
1
C212 C 0.48067(6) 1.00223(13) 0.66803(4) 0.0259(6) Uani 0.9012(12) 1 d DG . P A
1
C213 C 0.52394(7) 1.02162(13) 0.65475(4) 0.0307(7) Uani 0.9012(12) 1 d DG . P A
1
H213 H 0.531402 1.096722 0.647921 0.037 Uiso 0.9012(12) 1 calc R U P A 1
C214 C 0.55630(6) 0.93114(17) 0.65147(5) 0.0315(7) Uani 0.9012(12) 1 d DG . P A
1
H214 H 0.585878 0.944399 0.642398 0.038 Uiso 0.9012(12) 1 calc R U P A 1
C215 C 0.54538(6) 0.82126(15) 0.66147(5) 0.0321(7) Uani 0.9012(12) 1 d DG . P A
1
H215 H 0.567501 0.759421 0.659227 0.039 Uiso 0.9012(12) 1 calc R U P A 1
C216 C 0.50211(7) 0.80186(12) 0.67475(5) 0.0277(6) Uani 0.9012(12) 1 d DG . P A
1
H216 H 0.494649 0.726766 0.681580 0.033 Uiso 0.9012(12) 1 calc R U P A 1
C221 C 0.40545(7) 0.97060(13) 0.71199(4) 0.0227(6) Uani 0.9012(12) 1 d DG . P A
1
C222 C 0.41280(7) 1.08354(15) 0.70288(4) 0.0249(6) Uani 0.9012(12) 1 d DG . P A
1
C223 C 0.39490(8) 1.17480(12) 0.71896(4) 0.0311(7) Uani 0.9012(12) 1 d DG . P A
1
H223 H 0.399923 1.251988 0.712735 0.037 Uiso 0.9012(12) 1 calc R U P A 1
C224 C 0.36966(8) 1.15311(15) 0.74415(4) 0.0357(7) Uani 0.9012(12) 1 d DG . P A
1
H224 H 0.357434 1.215480 0.755148 0.043 Uiso 0.9012(12) 1 calc R U P A 1
C225 C 0.36232(7) 1.04017(17) 0.75326(4) 0.0351(7) Uani 0.9012(12) 1 d DG . P A
1
H225 H 0.345069 1.025347 0.770483 0.042 Uiso 0.9012(12) 1 calc R U P A 1
C226 C 0.38021(7) 0.94891(13) 0.73718(4) 0.0286(6) Uani 0.9012(12) 1 d DG . P A
1
H226 H 0.375194 0.871720 0.743405 0.034 Uiso 0.9012(12) 1 calc R U P A 1
C231 C 0.42160(7) 0.75410(13) 0.70831(4) 0.0232(6) Uani 0.9012(12) 1 d DG . P A
1
C232 C 0.45217(7) 0.74749(14) 0.73494(4) 0.0285(6) Uani 0.9012(12) 1 d DG . P A
1
H232 H 0.470468 0.813127 0.742042 0.034 Uiso 0.9012(12) 1 calc R U P A 1
C233 C 0.45595(7) 0.64484(17) 0.75116(4) 0.0320(7) Uani 0.9012(12) 1 d DG . P A
1
H233 H 0.476839 0.640323 0.769353 0.038 Uiso 0.9012(12) 1 calc R U P A 1
C234 C 0.42917(8) 0.54880(13) 0.74076(5) 0.0334(7) Uani 0.9012(12) 1 d DG . P A
1
C235 C 0.39861(7) 0.55541(14) 0.71414(5) 0.0351(7) Uani 0.9012(12) 1 d DG . P A
1
H235 H 0.380305 0.489771 0.707033 0.042 Uiso 0.9012(12) 1 calc R U P A 1
C236 C 0.39482(7) 0.65806(16) 0.69792(4) 0.0292(6) Uani 0.9012(12) 1 d DG . P A
1
H236 H 0.373934 0.662575 0.679722 0.035 Uiso 0.9012(12) 1 calc R U P A 1
C5 C 0.46393(17) 0.6237(4) 0.60828(11) 0.0582(11) Uani 0.9012(12) 1 d . . P A 1
H5A H 0.441400 0.600937 0.590948 0.087 Uiso 0.9012(12) 1 calc R U P A 1
H5B H 0.488630 0.676555 0.601545 0.087 Uiso 0.9012(12) 1 calc R U P A 1
H5C H 0.445610 0.662277 0.623352 0.087 Uiso 0.9012(12) 1 calc R U P A 1
C51 C 0.48889(8) 0.51743(17) 0.62220(5) 0.0393(8) Uani 0.9012(12) 1 d G . P A 1
C52 C 0.48389(9) 0.4894(2) 0.65219(5) 0.0451(9) Uani 0.9012(12) 1 d G . P A 1
H52 H 0.464830 0.536995 0.664021 0.054 Uiso 0.9012(12) 1 calc R U P A 1
C53 C 0.50677(11) 0.3917(2) 0.66488(4) 0.0575(12) Uani 0.9012(12) 1 d G . P A 1
H53 H 0.503354 0.372487 0.685386 0.069 Uiso 0.9012(12) 1 calc R U P A 1
N5 N 0.53466(10) 0.32199(18) 0.64758(6) 0.0623(10) Uani 0.9012(12) 1 d G . P A 1
C54 C 0.53966(9) 0.3500(2) 0.61758(6) 0.0546(10) Uani 0.9012(12) 1 d G . P A 1
H54 H 0.558714 0.302426 0.605758 0.066 Uiso 0.9012(12) 1 calc R U P A 1
C55 C 0.51677(9) 0.4478(2) 0.60489(4) 0.0454(9) Uani 0.9012(12) 1 d G . P A 1
H55 H 0.520190 0.466933 0.584392 0.055 Uiso 0.9012(12) 1 calc R U P A 1
S23 S 0.5000(3) 0.8918(7) 0.73538(18) 0.0375(6) Uani 0.0988(12) 1 d D . P A 2
Cl23 Cl 0.4101(3) 0.3036(6) 0.76366(17) 0.0375(6) Uani 0.0988(12) 1 d D . P A 2
N23 N 0.3640(7) 0.7746(17) 0.6765(5) 0.0375(6) Uani 0.0988(12) 1 d D . P A 2
H23 H 0.358757 0.713544 0.664943 0.056 Uiso 0.0988(12) 1 d R U P A 2
C26 C 0.4051(6) 0.7705(14) 0.7017(4) 0.0375(6) Uani 0.0988(12) 1 d D . P A 2
C27 C 0.33148(11) 0.8760(3) 0.67108(7) 0.0375(6) Uani 0.0988(12) 1 d D . P A 2
H27A H 0.351604 0.946058 0.669184 0.045 Uiso 0.0988(12) 1 calc R U P A 2
H27B H 0.311869 0.886711 0.688540 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C271 C 0.4535(5) 0.7762(13) 0.6859(3) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
C272 C 0.4953(5) 0.8286(13) 0.6997(3) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
C273 C 0.5378(4) 0.8330(13) 0.6849(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H273 H 0.566294 0.868810 0.694319 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C274 C 0.5385(5) 0.7850(13) 0.6563(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H274 H 0.567596 0.787990 0.646122 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C275 C 0.4968(6) 0.7326(14) 0.6424(3) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H275 H 0.497342 0.699753 0.622879 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C276 C 0.4543(5) 0.7282(13) 0.6573(3) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H276 H 0.425786 0.692335 0.647834 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C281 C 0.3990(5) 0.8693(15) 0.7245(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
C282 C 0.4388(4) 0.9203(16) 0.7409(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
C283 C 0.4313(5) 0.9993(16) 0.7636(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H283 H 0.458501 1.034131 0.774827 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C284 C 0.3840(6) 1.0272(16) 0.7699(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H284 H 0.378854 1.081209 0.785403 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C285 C 0.3442(5) 0.9762(18) 0.7535(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H285 H 0.311854 0.995356 0.757789 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C286 C 0.3517(4) 0.8973(17) 0.7308(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H286 H 0.324499 0.862423 0.719599 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C291 C 0.4051(7) 0.6497(11) 0.7168(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
C292 C 0.4322(7) 0.6352(12) 0.7444(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H292 H 0.450368 0.697949 0.753463 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C293 C 0.4328(7) 0.5288(14) 0.7589(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H293 H 0.451342 0.518845 0.777828 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C294 C 0.4063(7) 0.4369(11) 0.7457(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
C295 C 0.3791(7) 0.4515(12) 0.7180(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H295 H 0.360984 0.388713 0.709007 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C296 C 0.3785(7) 0.5579(14) 0.7036(4) 0.0375(6) Uani 0.0988(12) 1 d DG . P A 2
H296 H 0.360008 0.567816 0.684641 0.045 Uiso 0.0988(12) 1 calc R U P A 2
C8 C 0.459(2) 0.129(4) 0.6859(12) 0.082(6) Uani 0.0988(12) 1 d D U P A 2
H8A H 0.467897 0.050550 0.680018 0.124 Uiso 0.0988(12) 1 calc R U P A 2
H8B H 0.469122 0.140470 0.707416 0.124 Uiso 0.0988(12) 1 calc R U P A 2
H8C H 0.423908 0.140084 0.682055 0.124 Uiso 0.0988(12) 1 calc R U P A 2
C81 C 0.4849(12) 0.213(2) 0.6680(7) 0.082(6) Uani 0.0988(12) 1 d DG U P A 2
C82 C 0.4773(13) 0.330(3) 0.6732(8) 0.082(6) Uani 0.0988(12) 1 d DG U P A 2
H82 H 0.455203 0.353001 0.687301 0.099 Uiso 0.0988(12) 1 calc R U P A 2
C83 C 0.5020(15) 0.412(2) 0.6576(9) 0.082(6) Uani 0.0988(12) 1 d DG U P A 2
H83 H 0.496831 0.491844 0.661169 0.099 Uiso 0.0988(12) 1 calc R U P A 2
N8 N 0.5344(13) 0.378(3) 0.6370(8) 0.082(6) Uani 0.0988(12) 1 d DG U P A 2
C84 C 0.5420(12) 0.261(3) 0.6318(7) 0.082(6) Uani 0.0988(12) 1 d DG U P A 2
H84 H 0.564126 0.237954 0.617695 0.099 Uiso 0.0988(12) 1 calc R U P A 2
C85 C 0.5173(13) 0.179(2) 0.6473(8) 0.082(6) Uani 0.0988(12) 1 d DG U P A 2
H85 H 0.522498 0.099109 0.643827 0.099 Uiso 0.0988(12) 1 calc R U P A 2
S41 S 0.99961(3) 0.60977(9) 0.73549(2) 0.0378(2) Uani 0.8830(13) 1 d D . P B 1
Cl41 Cl 0.91054(4) 1.19838(8) 0.76265(3) 0.0509(3) Uani 0.8830(13) 1 d D . P B 1
N41 N 0.86385(9) 0.7311(2) 0.67716(5) 0.0209(5) Uani 0.8830(13) 1 d D . P B 1
H4 H 0.835847 0.753382 0.685103 0.031 Uiso 0.8830(13) 1 d R U P B 1
C41 C 0.90464(10) 0.7312(2) 0.70094(6) 0.0186(5) Uani 0.8830(13) 1 d D . P B 1
C42 C 0.85616(13) 0.6232(3) 0.66014(7) 0.0267(6) Uani 0.8830(13) 1 d D . P B 1
H42A H 0.853121 0.557870 0.674216 0.032 Uiso 0.8830(13) 1 calc R U P B 1
H42B H 0.884336 0.608081 0.648236 0.032 Uiso 0.8830(13) 1 calc R U P B 1
C43 C 0.80939(12) 0.6351(3) 0.63909(8) 0.0385(6) Uani 0.8830(13) 1 d D . P B 1
H43A H 0.780642 0.638281 0.651054 0.046 Uiso 0.8830(13) 1 calc R U P B 1
H43B H 0.810378 0.707219 0.627227 0.046 Uiso 0.8830(13) 1 calc R U P B 1
C411 C 0.95318(6) 0.72313(18) 0.68547(4) 0.0228(6) Uani 0.8830(13) 1 d DG . P B
1
C412 C 0.99513(7) 0.67261(19) 0.69956(4) 0.0293(7) Uani 0.8830(13) 1 d DG . P B
1
C413 C 1.03825(6) 0.6724(2) 0.68532(5) 0.0446(9) Uani 0.8830(13) 1 d DG . P B 1
H413 H 1.066925 0.637922 0.694949 0.054 Uiso 0.8830(13) 1 calc R U P B 1
C414 C 1.03942(7) 0.7228(2) 0.65699(5) 0.0505(10) Uani 0.8830(13) 1 d DG . P B 1
H414 H 1.068895 0.722679 0.647258 0.061 Uiso 0.8830(13) 1 calc R U P B 1
C415 C 0.99747(8) 0.7733(2) 0.64290(4) 0.0422(8) Uani 0.8830(13) 1 d DG . P B 1
H415 H 0.998272 0.807718 0.623536 0.051 Uiso 0.8830(13) 1 calc R U P B 1
C416 C 0.95435(7) 0.77348(18) 0.65714(4) 0.0311(7) Uani 0.8830(13) 1 d DG . P B
1
H416 H 0.925679 0.808001 0.647504 0.037 Uiso 0.8830(13) 1 calc R U P B 1
C421 C 0.89877(6) 0.63421(15) 0.72482(4) 0.0201(5) Uani 0.8830(13) 1 d DG . P B
1
C422 C 0.93854(5) 0.58157(17) 0.74084(4) 0.0260(6) Uani 0.8830(13) 1 d DG . P B
1
C423 C 0.93100(7) 0.50140(17) 0.76324(4) 0.0350(7) Uani 0.8830(13) 1 d DG . P B
1
H423 H 0.958179 0.465423 0.774186 0.042 Uiso 0.8830(13) 1 calc R U P B 1
C424 C 0.88369(8) 0.47388(17) 0.76961(4) 0.0374(8) Uani 0.8830(13) 1 d DG . P B
1
H424 H 0.878534 0.419086 0.784920 0.045 Uiso 0.8830(13) 1 calc R U P B 1
C425 C 0.84392(6) 0.52652(19) 0.75359(5) 0.0375(8) Uani 0.8830(13) 1 d DG . P B
1
H425 H 0.811581 0.507705 0.757951 0.045 Uiso 0.8830(13) 1 calc R U P B 1
C426 C 0.85146(5) 0.60668(17) 0.73120(4) 0.0293(7) Uani 0.8830(13) 1 d DG . P B
1
H426 H 0.824274 0.642661 0.720248 0.035 Uiso 0.8830(13) 1 calc R U P B 1
C431 C 0.90487(7) 0.85105(12) 0.71695(4) 0.0192(5) Uani 0.8830(13) 1 d DG . P B
1
C432 C 0.88037(7) 0.94457(16) 0.70310(4) 0.0274(6) Uani 0.8830(13) 1 d DG . P B
1
H432 H 0.862567 0.935396 0.683921 0.033 Uiso 0.8830(13) 1 calc R U P B 1
C433 C 0.88193(8) 1.05152(13) 0.71732(4) 0.0333(7) Uani 0.8830(13) 1 d DG . P B
1
H433 H 0.865186 1.115436 0.707853 0.040 Uiso 0.8830(13) 1 calc R U P B 1
C434 C 0.90799(8) 1.06494(13) 0.74539(4) 0.0281(7) Uani 0.8830(13) 1 d DG . P B
1
C435 C 0.93249(8) 0.97142(17) 0.75924(4) 0.0370(8) Uani 0.8830(13) 1 d DG . P B
1
H435 H 0.950294 0.980599 0.778421 0.044 Uiso 0.8830(13) 1 calc R U P B 1
C436 C 0.93093(8) 0.86447(14) 0.74502(4) 0.0327(7) Uani 0.8830(13) 1 d DG . P B
1
H436 H 0.947675 0.800557 0.754489 0.039 Uiso 0.8830(13) 1 calc R U P B 1
C6 C 0.9570(3) 0.3860(7) 0.67942(19) 0.127(4) Uani 0.8830(13) 1 d D . P B 1
H6A H 0.936117 0.425473 0.663599 0.190 Uiso 0.8830(13) 1 calc R U P B 1
H6B H 0.980926 0.440719 0.688895 0.190 Uiso 0.8830(13) 1 calc R U P B 1
H6C H 0.936777 0.355682 0.694721 0.190 Uiso 0.8830(13) 1 calc R U P B 1
C61 C 0.98324(11) 0.2889(2) 0.66579(7) 0.0524(10) Uani 0.8830(13) 1 d DG . P B 1
C62 C 0.97352(9) 0.1787(3) 0.67606(6) 0.0474(9) Uani 0.8830(13) 1 d DG . P B 1
H62 H 0.951613 0.168408 0.691257 0.057 Uiso 0.8830(13) 1 calc R U P B 1
C63 C 0.99584(13) 0.0835(2) 0.66410(7) 0.0656(13) Uani 0.8830(13) 1 d DG . P B 1
H63 H 0.989195 0.008154 0.671124 0.079 Uiso 0.8830(13) 1 calc R U P B 1
N6 N 1.02789(14) 0.0985(3) 0.64187(7) 0.0945(17) Uani 0.8830(13) 1 d DG . P B 1
C64 C 1.03762(12) 0.2087(4) 0.63160(7) 0.100(2) Uani 0.8830(13) 1 d DG . P B 1
H64 H 1.059522 0.218942 0.616410 0.120 Uiso 0.8830(13) 1 calc R U P B 1
C65 C 1.01529(12) 0.3039(3) 0.64356(8) 0.0807(16) Uani 0.8830(13) 1 d DG . P B 1
H65 H 1.021941 0.379198 0.636544 0.097 Uiso 0.8830(13) 1 calc R U P B 1
S43 S 0.9428(3) 0.3814(7) 0.67086(19) 0.0385(6) Uani 0.1170(13) 1 d D . P B 2
Cl43 Cl 0.9331(3) 1.0768(5) 0.76304(16) 0.0385(6) Uani 0.1170(13) 1 d D . P B 2
N43 N 0.8847(7) 0.6413(18) 0.6642(4) 0.0385(6) Uani 0.1170(13) 1 d D . P B 2
H43 H 0.893353 0.658934 0.646139 0.046 Uiso 0.1170(13) 1 d R U P B 2
C45 C 0.9193(6) 0.6313(12) 0.6907(4) 0.0385(6) Uani 0.1170(13) 1 d D . P B 2
C46 C 0.8334(8) 0.620(2) 0.6705(4) 0.0385(6) Uani 0.1170(13) 1 d D . P B 2
H46A H 0.821807 0.678143 0.684687 0.046 Uiso 0.1170(13) 1 calc R U P B 2
H46B H 0.828686 0.541728 0.678463 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C47 C 0.80939(12) 0.6351(3) 0.63909(8) 0.0385(6) Uani 0.1170(13) 1 d D . P B 2
H47A H 0.775895 0.664590 0.640829 0.046 Uiso 0.1170(13) 1 calc R U P B 2
H47B H 0.827435 0.696118 0.629133 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C471 C 0.9701(4) 0.6082(10) 0.6787(4) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
C472 C 0.9814(4) 0.4979(9) 0.6692(3) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
C473 C 1.0238(4) 0.4791(9) 0.6550(3) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H473 H 1.031525 0.403680 0.648521 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C474 C 1.0549(5) 0.5707(11) 0.6502(4) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H474 H 1.083912 0.557846 0.640508 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C475 C 1.0436(4) 0.6810(10) 0.6597(4) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H475 H 1.064898 0.743611 0.656473 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C476 C 1.0012(4) 0.6998(9) 0.6740(3) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H476 H 0.993496 0.775210 0.680452 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C481 C 0.9044(6) 0.5313(10) 0.7115(3) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
C482 C 0.9129(6) 0.4179(12) 0.7031(3) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
C483 C 0.8956(6) 0.3273(9) 0.7197(4) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H483 H 0.901446 0.249804 0.714005 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C484 C 0.8698(6) 0.3499(11) 0.7446(3) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H484 H 0.857925 0.287941 0.755890 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C485 C 0.8612(6) 0.4632(13) 0.7529(3) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H485 H 0.843535 0.478717 0.769908 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C486 C 0.8785(7) 0.5539(10) 0.7363(4) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H486 H 0.872666 0.631358 0.742040 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C491 C 0.9212(7) 0.7453(10) 0.7089(4) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
C492 C 0.8940(6) 0.8411(13) 0.6988(3) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H492 H 0.872640 0.836442 0.680852 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C493 C 0.8981(7) 0.9438(11) 0.7150(4) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H493 H 0.879563 1.009275 0.708128 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C494 C 0.9295(7) 0.9506(11) 0.7413(4) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
C495 C 0.9566(6) 0.8548(13) 0.7514(3) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H495 H 0.978045 0.859506 0.769422 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C496 C 0.9525(6) 0.7522(11) 0.7352(4) 0.0385(6) Uani 0.1170(13) 1 d DG . P B 2
H496 H 0.971123 0.686671 0.742146 0.046 Uiso 0.1170(13) 1 calc R U P B 2
C7 C 0.9625(10) -0.1311(18) 0.6065(7) 0.053(3) Uani 0.1170(13) 1 d D . P B 2
H7A H 0.940558 -0.111854 0.588583 0.079 Uiso 0.1170(13) 1 calc R U P B 2
H7B H 0.943516 -0.165093 0.621937 0.079 Uiso 0.1170(13) 1 calc R U P B 2
H7C H 0.987139 -0.186577 0.600949 0.079 Uiso 0.1170(13) 1 calc R U P B 2
C71 C 0.9870(7) -0.0255(13) 0.6185(5) 0.053(3) Uani 0.1170(13) 1 d DG . P B 2
C72 C 1.0145(7) 0.0398(15) 0.6000(4) 0.053(3) Uani 0.1170(13) 1 d DG . P B 2
H72 H 1.017524 0.016110 0.579761 0.063 Uiso 0.1170(13) 1 calc R U P B 2
C73 C 1.0377(7) 0.1397(14) 0.6111(5) 0.053(3) Uani 0.1170(13) 1 d DG . P B 2
H73 H 1.056552 0.184343 0.598380 0.063 Uiso 0.1170(13) 1 calc R U P B 2
N7 N 1.0334(8) 0.1744(14) 0.6407(5) 0.053(3) Uani 0.1170(13) 1 d DG . P B 2
C74 C 1.0058(9) 0.1091(17) 0.6592(4) 0.053(3) Uani 0.1170(13) 1 d DG . P B 2
H74 H 1.002839 0.132740 0.679424 0.063 Uiso 0.1170(13) 1 calc R U P B 2
C75 C 0.9826(7) 0.0091(15) 0.6481(5) 0.053(3) Uani 0.1170(13) 1 d DG . P B 2
H75 H 0.963811 -0.035493 0.660806 0.063 Uiso 0.1170(13) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 0.00 1.00 0.1390
-4.00 0.00 -1.00 0.1310
-1.00 1.00 0.00 0.1490
-1.00 1.00 1.00 0.1420
-1.00 2.00 -4.00 0.1270
0.00 0.00 -1.00 0.0280
0.00 0.00 1.00 0.0640
0.00 1.00 -4.00 0.0960
2.00 -3.00 0.00 0.1640
2.00 -3.00 -3.00 0.1610
4.00 0.00 -1.00 0.1130
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 103.98(15) . . ?
C142 S12 C152 101.53(13) . . ?
C252 S22 C242 103.85(13) . . ?
C312 S31 C322 103.59(14) . . ?
C352 S32 C342 101.38(13) . . ?
C452 S42 C442 103.54(13) . . ?
C12 N11 C11 112.9(2) . . ?
C12 N11 H11 109(2) . . ?
C11 N11 H11 107(2) . . ?
C13 N12 C14 115.8(2) . . ?
C13 N12 H12 110(2) . . ?
C14 N12 H12 108(2) . . ?
C23 N22 C24 112.0(2) . . ?
C23 N22 H22 109(2) . . ?
C24 N22 H22 109(2) . . ?
C32 N31 C31 113.6(2) . . ?
C32 N31 H31 108(2) . . ?
C31 N31 H31 107(2) . . ?
C33 N32 C34 115.7(2) . . ?
C33 N32 H32 111(2) . . ?
C34 N32 H32 107(2) . . ?
C47 N42 C44 113.9(2) . . ?
C43 N42 C44 113.9(2) . . ?
C47 N42 H42 103(2) . . ?
C43 N42 H42 103(2) . . ?
C44 N42 H42 114(2) . . ?
N11 C11 C111 106.9(2) . . ?
N11 C11 C121 110.4(2) . . ?
C111 C11 C121 115.6(2) . . ?
N11 C11 C131 110.3(2) . . ?
C111 C11 C131 107.6(2) . . ?
C121 C11 C131 106.2(2) . . ?
N11 C12 C13 110.9(2) . . ?
N11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
N12 C13 C12 110.9(2) . . ?
N12 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
N12 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N12 C14 C161 110.0(2) . . ?
N12 C14 C141 105.2(2) . . ?
C161 C14 C141 109.4(2) . . ?
N12 C14 C151 110.2(2) . . ?
C161 C14 C151 110.2(2) . . ?
C141 C14 C151 111.6(2) . . ?
N22 C23 C27 110.9(2) . . ?
N22 C23 C22 110.9(2) . . ?
N22 C23 H23A 110.8 . . ?
C27 C23 H23A 110.7 . . ?
C22 C23 H23A 110.7 . . ?
N22 C23 H23B 107.0 . . ?
C27 C23 H23B 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 106.1 . . ?
N22 C24 C241 106.2(2) . . ?
N22 C24 C261 109.8(2) . . ?
C241 C24 C261 108.36(19) . . ?
N22 C24 C251 110.9(2) . . ?
C241 C24 C251 115.2(2) . . ?
C261 C24 C251 106.4(2) . . ?
N31 C31 C321 107.6(2) . . ?
N31 C31 C331 109.6(2) . . ?
C321 C31 C331 107.3(2) . . ?
N31 C31 C311 111.2(2) . . ?
C321 C31 C311 114.5(2) . . ?
C331 C31 C311 106.6(2) . . ?
N31 C32 C33 110.8(2) . . ?
N31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
N31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N32 C33 C32 111.3(2) . . ?
N32 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
N32 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N32 C34 C361 109.8(2) . . ?
N32 C34 C341 111.1(2) . . ?
C361 C34 C341 109.9(2) . . ?
N32 C34 C351 105.15(19) . . ?
C361 C34 C351 108.9(2) . . ?
C341 C34 C351 111.9(2) . . ?
N42 C44 C441 106.3(2) . . ?
N42 C44 C451 111.3(2) . . ?
C441 C44 C451 115.0(2) . . ?
N42 C44 C461 109.0(2) . . ?
C441 C44 C461 108.1(2) . . ?
C451 C44 C461 107.01(19) . . ?
C112 C111 C116 117.7(3) . . ?
C112 C111 C11 125.0(3) . . ?
C116 C111 C11 117.3(3) . . ?
C111 C112 C113 120.1(4) . . ?
C111 C112 S11 125.1(2) . . ?
C113 C112 S11 114.8(3) . . ?
C114 C113 C112 121.2(4) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 119.8(3) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 119.4(4) . . ?
C116 C115 H115 120.3 . . ?
C114 C115 H115 120.3 . . ?
C115 C116 C111 121.8(4) . . ?
C115 C116 H116 119.1 . . ?
C111 C116 H116 119.1 . . ?
C122 C121 C126 117.2(3) . . ?
C122 C121 C11 125.8(3) . . ?
C126 C121 C11 117.0(2) . . ?
C121 C122 C123 119.9(3) . . ?
C121 C122 S11 124.5(3) . . ?
C123 C122 S11 115.6(3) . . ?
C124 C123 C122 121.4(3) . . ?
C124 C123 H123 119.3 . . ?
C122 C123 H123 119.3 . . ?
C123 C124 C125 119.8(3) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C124 C125 C126 119.1(4) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 H125 120.4 . . ?
C125 C126 C121 122.5(3) . . ?
C125 C126 H126 118.7 . . ?
C121 C126 H126 118.7 . . ?
C132 C131 C136 118.6(3) . . ?
C132 C131 C11 123.4(2) . . ?
C136 C131 C11 118.0(2) . . ?
C131 C132 C133 120.7(3) . . ?
C131 C132 H132 119.6 . . ?
C133 C132 H132 119.6 . . ?
C134 C133 C132 119.2(3) . . ?
C134 C133 H133 120.4 . . ?
C132 C133 H133 120.4 . . ?
C133 C134 C135 121.5(3) . . ?
C133 C134 Cl11 120.2(3) . . ?
C135 C134 Cl11 118.2(2) . . ?
C136 C135 C134 118.7(3) . . ?
C136 C135 H135 120.6 . . ?
C134 C135 H135 120.6 . . ?
C135 C136 C131 121.3(3) . . ?
C135 C136 H136 119.3 . . ?
C131 C136 H136 119.3 . . ?
C142 C141 C146 117.4(2) . . ?
C142 C141 C14 121.3(2) . . ?
C146 C141 C14 121.2(2) . . ?
C141 C142 C143 121.2(3) . . ?
C141 C142 S12 122.1(2) . . ?
C143 C142 S12 116.8(2) . . ?
C144 C143 C142 120.5(3) . . ?
C144 C143 H143 119.8 . . ?
C142 C143 H143 119.8 . . ?
C143 C144 C145 119.5(3) . . ?
C143 C144 H144 120.3 . . ?
C145 C144 H144 120.3 . . ?
C144 C145 C146 120.0(3) . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C145 C146 C141 121.4(3) . . ?
C145 C146 H146 119.3 . . ?
C141 C146 H146 119.3 . . ?
C152 C151 C156 117.3(3) . . ?
C152 C151 C14 120.8(2) . . ?
C156 C151 C14 121.4(2) . . ?
C151 C152 C153 121.3(3) . . ?
C151 C152 S12 122.5(2) . . ?
C153 C152 S12 116.1(2) . . ?
C154 C153 C152 120.0(3) . . ?
C154 C153 H153 120.0 . . ?
C152 C153 H153 120.0 . . ?
C153 C154 C155 120.0(3) . . ?
C153 C154 H154 120.0 . . ?
C155 C154 H154 120.0 . . ?
C154 C155 C156 119.8(3) . . ?
C154 C155 H155 120.1 . . ?
C156 C155 H155 120.1 . . ?
C155 C156 C151 121.6(3) . . ?
C155 C156 H156 119.2 . . ?
C151 C156 H156 119.2 . . ?
C162 C161 C166 118.5(3) . . ?
C162 C161 C14 122.4(2) . . ?
C166 C161 C14 119.0(2) . . ?
C161 C162 C163 120.8(3) . . ?
C161 C162 H162 119.6 . . ?
C163 C162 H162 119.6 . . ?
C164 C163 C162 118.9(3) . . ?
C164 C163 H163 120.5 . . ?
C162 C163 H163 120.5 . . ?
C163 C164 C165 121.5(3) . . ?
C163 C164 Cl12 119.4(3) . . ?
C165 C164 Cl12 119.1(2) . . ?
C166 C165 C164 119.0(3) . . ?
C166 C165 H165 120.5 . . ?
C164 C165 H165 120.5 . . ?
C165 C166 C161 121.2(3) . . ?
C165 C166 H166 119.4 . . ?
C161 C166 H166 119.4 . . ?
C242 C241 C246 117.5(2) . . ?
C242 C241 C24 125.6(2) . . ?
C246 C241 C24 116.8(2) . . ?
C241 C242 C243 120.4(3) . . ?
C241 C242 S22 124.9(2) . . ?
C243 C242 S22 114.7(2) . . ?
C244 C243 C242 120.9(3) . . ?
C244 C243 H243 119.6 . . ?
C242 C243 H243 119.6 . . ?
C243 C244 C245 119.4(3) . . ?
C243 C244 H244 120.3 . . ?
C245 C244 H244 120.3 . . ?
C246 C245 C244 119.9(3) . . ?
C246 C245 H245 120.0 . . ?
C244 C245 H245 120.0 . . ?
C245 C246 C241 121.9(3) . . ?
C245 C246 H246 119.0 . . ?
C241 C246 H246 119.0 . . ?
C252 C251 C256 117.3(2) . . ?
C252 C251 C24 125.8(2) . . ?
C256 C251 C24 116.9(2) . . ?
C251 C252 C253 120.5(3) . . ?
C251 C252 S22 124.6(2) . . ?
C253 C252 S22 114.9(2) . . ?
C254 C253 C252 120.8(3) . . ?
C254 C253 H253 119.6 . . ?
C252 C253 H253 119.6 . . ?
C253 C254 C255 119.7(3) . . ?
C253 C254 H254 120.1 . . ?
C255 C254 H254 120.1 . . ?
C256 C255 C254 119.4(3) . . ?
C256 C255 H255 120.3 . . ?
C254 C255 H255 120.3 . . ?
C255 C256 C251 122.2(3) . . ?
C255 C256 H256 118.9 . . ?
C251 C256 H256 118.9 . . ?
C266 C261 C262 118.5(2) . . ?
C266 C261 C24 123.8(2) . . ?
C262 C261 C24 117.7(2) . . ?
C263 C262 C261 120.9(3) . . ?
C263 C262 H262 119.5 . . ?
C261 C262 H262 119.5 . . ?
C264 C263 C262 119.3(3) . . ?
C264 C263 H263 120.4 . . ?
C262 C263 H263 120.4 . . ?
C265 C264 C263 121.4(3) . . ?
C265 C264 Cl22 120.0(2) . . ?
C263 C264 Cl22 118.6(2) . . ?
C264 C265 C266 118.8(3) . . ?
C264 C265 H265 120.6 . . ?
C266 C265 H265 120.6 . . ?
C261 C266 C265 121.0(3) . . ?
C261 C266 H266 119.5 . . ?
C265 C266 H266 119.5 . . ?
C312 C311 C316 117.1(3) . . ?
C312 C311 C31 126.2(2) . . ?
C316 C311 C31 116.8(2) . . ?
C311 C312 C313 120.7(3) . . ?
C311 C312 S31 124.7(2) . . ?
C313 C312 S31 114.5(2) . . ?
C314 C313 C312 120.7(3) . . ?
C314 C313 H313 119.7 . . ?
C312 C313 H313 119.7 . . ?
C313 C314 C315 119.9(3) . . ?
C313 C314 H314 120.0 . . ?
C315 C314 H314 120.0 . . ?
C314 C315 C316 119.2(3) . . ?
C314 C315 H315 120.4 . . ?
C316 C315 H315 120.4 . . ?
C315 C316 C311 122.4(3) . . ?
C315 C316 H316 118.8 . . ?
C311 C316 H316 118.8 . . ?
C322 C321 C326 117.4(3) . . ?
C322 C321 C31 125.9(3) . . ?
C326 C321 C31 116.7(2) . . ?
C321 C322 C323 120.8(3) . . ?
C321 C322 S31 124.9(2) . . ?
C323 C322 S31 114.2(2) . . ?
C324 C323 C322 120.5(3) . . ?
C324 C323 H323 119.8 . . ?
C322 C323 H323 119.8 . . ?
C323 C324 C325 120.3(3) . . ?
C323 C324 H324 119.8 . . ?
C325 C324 H324 119.8 . . ?
C326 C325 C324 119.0(3) . . ?
C326 C325 H325 120.5 . . ?
C324 C325 H325 120.5 . . ?
C325 C326 C321 121.9(3) . . ?
C325 C326 H326 119.1 . . ?
C321 C326 H326 119.1 . . ?
C336 C331 C332 118.1(2) . . ?
C336 C331 C31 123.3(2) . . ?
C332 C331 C31 118.6(2) . . ?
C333 C332 C331 121.5(3) . . ?
C333 C332 H332 119.3 . . ?
C331 C332 H332 119.3 . . ?
C334 C333 C332 118.9(3) . . ?
C334 C333 H333 120.6 . . ?
C332 C333 H333 120.6 . . ?
C335 C334 C333 121.3(3) . . ?
C335 C334 Cl31 119.7(2) . . ?
C333 C334 Cl31 119.1(2) . . ?
C334 C335 C336 119.4(3) . . ?
C334 C335 H335 120.3 . . ?
C336 C335 H335 120.3 . . ?
C331 C336 C335 120.9(3) . . ?
C331 C336 H336 119.5 . . ?
C335 C336 H336 119.5 . . ?
C346 C341 C342 117.0(2) . . ?
C346 C341 C34 121.9(2) . . ?
C342 C341 C34 120.8(2) . . ?
C343 C342 C341 121.5(2) . . ?
C343 C342 S32 116.3(2) . . ?
C341 C342 S32 122.2(2) . . ?
C344 C343 C342 120.2(3) . . ?
C344 C343 H343 119.9 . . ?
C342 C343 H343 119.9 . . ?
C343 C344 C345 119.4(3) . . ?
C343 C344 H344 120.3 . . ?
C345 C344 H344 120.3 . . ?
C344 C345 C346 120.3(3) . . ?
C344 C345 H345 119.8 . . ?
C346 C345 H345 119.8 . . ?
C345 C346 C341 121.6(3) . . ?
C345 C346 H346 119.2 . . ?
C341 C346 H346 119.2 . . ?
C352 C351 C356 117.5(2) . . ?
C352 C351 C34 121.0(2) . . ?
C356 C351 C34 121.3(2) . . ?
C351 C352 C353 121.1(3) . . ?
C351 C352 S32 122.2(2) . . ?
C353 C352 S32 116.6(2) . . ?
C354 C353 C352 120.1(3) . . ?
C354 C353 H353 120.0 . . ?
C352 C353 H353 120.0 . . ?
C353 C354 C355 119.7(3) . . ?
C353 C354 H354 120.1 . . ?
C355 C354 H354 120.1 . . ?
C354 C355 C356 119.9(3) . . ?
C354 C355 H355 120.1 . . ?
C356 C355 H355 120.1 . . ?
C355 C356 C351 121.5(3) . . ?
C355 C356 H356 119.2 . . ?
C351 C356 H356 119.2 . . ?
C362 C361 C366 118.1(2) . . ?
C362 C361 C34 122.8(2) . . ?
C366 C361 C34 119.0(2) . . ?
C361 C362 C363 121.0(3) . . ?
C361 C362 H362 119.5 . . ?
C363 C362 H362 119.5 . . ?
C364 C363 C362 119.2(3) . . ?
C364 C363 H363 120.4 . . ?
C362 C363 H363 120.4 . . ?
C363 C364 C365 121.4(3) . . ?
C363 C364 Cl32 119.6(2) . . ?
C365 C364 Cl32 119.1(2) . . ?
C364 C365 C366 118.9(3) . . ?
C364 C365 H365 120.6 . . ?
C366 C365 H365 120.6 . . ?
C365 C366 C361 121.4(3) . . ?
C365 C366 H366 119.3 . . ?
C361 C366 H366 119.3 . . ?
C442 C441 C446 117.1(3) . . ?
C442 C441 C44 125.9(2) . . ?
C446 C441 C44 116.9(2) . . ?
C441 C442 C443 121.1(3) . . ?
C441 C442 S42 124.5(2) . . ?
C443 C442 S42 114.4(2) . . ?
C444 C443 C442 120.5(3) . . ?
C444 C443 H443 119.8 . . ?
C442 C443 H443 119.8 . . ?
C443 C444 C445 119.7(3) . . ?
C443 C444 H444 120.1 . . ?
C445 C444 H444 120.1 . . ?
C446 C445 C444 119.7(3) . . ?
C446 C445 H445 120.2 . . ?
C444 C445 H445 120.2 . . ?
C445 C446 C441 121.9(3) . . ?
C445 C446 H446 119.1 . . ?
C441 C446 H446 119.1 . . ?
C452 C451 C456 116.9(3) . . ?
C452 C451 C44 126.0(2) . . ?
C456 C451 C44 117.1(2) . . ?
C451 C452 C453 120.5(3) . . ?
C451 C452 S42 124.8(2) . . ?
C453 C452 S42 114.7(2) . . ?
C454 C453 C452 120.6(3) . . ?
C454 C453 H453 119.7 . . ?
C452 C453 H453 119.7 . . ?
C453 C454 C455 119.9(3) . . ?
C453 C454 H454 120.0 . . ?
C455 C454 H454 120.0 . . ?
C456 C455 C454 119.4(3) . . ?
C456 C455 H455 120.3 . . ?
C454 C455 H455 120.3 . . ?
C455 C456 C451 122.7(3) . . ?
C455 C456 H456 118.7 . . ?
C451 C456 H456 118.7 . . ?
C462 C461 C466 118.0(2) . . ?
C462 C461 C44 123.6(2) . . ?
C466 C461 C44 118.3(2) . . ?
C461 C462 C463 121.4(2) . . ?
C461 C462 H462 119.3 . . ?
C463 C462 H462 119.3 . . ?
C464 C463 C462 119.0(3) . . ?
C464 C463 H463 120.5 . . ?
C462 C463 H463 120.5 . . ?
C463 C464 C465 121.2(2) . . ?
C463 C464 Cl42 120.2(2) . . ?
C465 C464 Cl42 118.6(2) . . ?
C464 C465 C466 119.0(3) . . ?
C464 C465 H465 120.5 . . ?
C466 C465 H465 120.5 . . ?
C465 C466 C461 121.4(3) . . ?
C465 C466 H466 119.3 . . ?
C461 C466 H466 119.3 . . ?
C212 S21 C222 101.30(9) . . ?
C22 N21 C21 115.3(2) . . ?
C22 N21 H21 109.4 . . ?
C21 N21 H21 111.0 . . ?
N21 C21 C231 109.5(2) . . ?
N21 C21 C221 109.6(2) . . ?
C231 C21 C221 110.72(19) . . ?
N21 C21 C211 106.5(2) . . ?
C231 C21 C211 109.32(19) . . ?
C221 C21 C211 111.2(2) . . ?
N21 C22 C23 110.0(3) . . ?
N21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
N21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 C21 119.60(15) . . ?
C216 C211 C21 120.27(15) . . ?
C211 C212 C213 120.0 . . ?
C211 C212 S21 123.38(11) . . ?
C213 C212 S21 116.62(11) . . ?
C214 C213 C212 120.0 . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C216 C215 C214 120.0 . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 C21 118.85(15) . . ?
C226 C221 C21 120.58(15) . . ?
C221 C222 C223 120.0 . . ?
C221 C222 S21 123.90(11) . . ?
C223 C222 S21 116.08(11) . . ?
C222 C223 C224 120.0 . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C225 C224 C223 120.0 . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 120.0 . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 C221 120.0 . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
C232 C231 C236 120.0 . . ?
C232 C231 C21 117.87(15) . . ?
C236 C231 C21 122.13(15) . . ?
C233 C232 C231 120.0 . . ?
C233 C232 H232 120.0 . . ?
C231 C232 H232 120.0 . . ?
C232 C233 C234 120.0 . . ?
C232 C233 H233 120.0 . . ?
C234 C233 H233 120.0 . . ?
C235 C234 C233 120.0 . . ?
C235 C234 Cl21 121.14(12) . . ?
C233 C234 Cl21 118.83(12) . . ?
C234 C235 C236 120.0 . . ?
C234 C235 H235 120.0 . . ?
C236 C235 H235 120.0 . . ?
C235 C236 C231 120.0 . . ?
C235 C236 H236 120.0 . . ?
C231 C236 H236 120.0 . . ?
C51 C5 H5A 109.5 . . ?
C51 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C51 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C52 C51 C55 120.0 . . ?
C52 C51 C5 120.1(2) . . ?
C55 C51 C5 119.9(2) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
N5 C53 C52 120.0 . . ?
N5 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 N5 C54 120.0 . . ?
C55 C54 N5 120.0 . . ?
C55 C54 H54 120.0 . . ?
N5 C54 H54 120.0 . . ?
C54 C55 C51 120.0 . . ?
C54 C55 H55 120.0 . . ?
C51 C55 H55 120.0 . . ?
C272 S23 C282 102.2(8) . . ?
C27 N23 C26 122.9(15) . . ?
C27 N23 H23 118.5 . . ?
C26 N23 H23 118.5 . . ?
N23 C26 C281 110.1(13) . . ?
N23 C26 C291 108.6(13) . . ?
C281 C26 C291 112.3(14) . . ?
N23 C26 C271 106.1(14) . . ?
C281 C26 C271 114.1(12) . . ?
C291 C26 C271 105.3(13) . . ?
N23 C27 C23 111.1(8) . . ?
N23 C27 H27A 109.4 . . ?
C23 C27 H27A 109.4 . . ?
N23 C27 H27B 109.4 . . ?
C23 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C272 C271 C276 120.0 . . ?
C272 C271 C26 121.5(10) . . ?
C276 C271 C26 118.5(10) . . ?
C273 C272 C271 120.0 . . ?
C273 C272 S23 114.6(8) . . ?
C271 C272 S23 125.4(8) . . ?
C272 C273 C274 120.0 . . ?
C272 C273 H273 120.0 . . ?
C274 C273 H273 120.0 . . ?
C275 C274 C273 120.0 . . ?
C275 C274 H274 120.0 . . ?
C273 C274 H274 120.0 . . ?
C276 C275 C274 120.0 . . ?
C276 C275 H275 120.0 . . ?
C274 C275 H275 120.0 . . ?
C275 C276 C271 120.0 . . ?
C275 C276 H276 120.0 . . ?
C271 C276 H276 120.0 . . ?
C282 C281 C286 120.0 . . ?
C282 C281 C26 122.2(11) . . ?
C286 C281 C26 117.4(11) . . ?
C281 C282 C283 120.0 . . ?
C281 C282 S23 124.4(9) . . ?
C283 C282 S23 115.6(9) . . ?
C282 C283 C284 120.0 . . ?
C282 C283 H283 120.0 . . ?
C284 C283 H283 120.0 . . ?
C285 C284 C283 120.0 . . ?
C285 C284 H284 120.0 . . ?
C283 C284 H284 120.0 . . ?
C284 C285 C286 120.0 . . ?
C284 C285 H285 120.0 . . ?
C286 C285 H285 120.0 . . ?
C285 C286 C281 120.0 . . ?
C285 C286 H286 120.0 . . ?
C281 C286 H286 120.0 . . ?
C292 C291 C296 120.0 . . ?
C292 C291 C26 118.1(11) . . ?
C296 C291 C26 121.9(11) . . ?
C291 C292 C293 120.0 . . ?
C291 C292 H292 120.0 . . ?
C293 C292 H292 120.0 . . ?
C294 C293 C292 120.0 . . ?
C294 C293 H293 120.0 . . ?
C292 C293 H293 120.0 . . ?
C293 C294 C295 120.0 . . ?
C293 C294 Cl23 118.6(10) . . ?
C295 C294 Cl23 121.3(10) . . ?
C296 C295 C294 120.0 . . ?
C296 C295 H295 120.0 . . ?
C294 C295 H295 120.0 . . ?
C295 C296 C291 120.0 . . ?
C295 C296 H296 120.0 . . ?
C291 C296 H296 120.0 . . ?
C81 C8 H8A 109.5 . . ?
C81 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C81 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C82 C81 C85 120.0 . . ?
C82 C81 C8 117.9(18) . . ?
C85 C81 C8 122.0(19) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 N8 120.0 . . ?
C82 C83 H83 120.0 . . ?
N8 C83 H83 120.0 . . ?
C84 N8 C83 120.0 . . ?
N8 C84 C85 120.0 . . ?
N8 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C81 120.0 . . ?
C84 C85 H85 120.0 . . ?
C81 C85 H85 120.0 . . ?
C422 S41 C412 102.21(10) . . ?
C42 N41 C41 115.9(2) . . ?
C42 N41 H4 110.7 . . ?
C41 N41 H4 109.7 . . ?
N41 C41 C411 108.1(2) . . ?
N41 C41 C431 107.5(2) . . ?
C411 C41 C431 106.61(19) . . ?
N41 C41 C421 111.7(2) . . ?
C411 C41 C421 113.60(19) . . ?
C431 C41 C421 109.10(19) . . ?
N41 C42 C43 108.3(2) . . ?
N41 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
N41 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
N42 C43 C42 108.7(2) . . ?
N42 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
N42 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 C41 122.27(15) . . ?
C416 C411 C41 117.66(15) . . ?
C413 C412 C411 120.0 . . ?
C413 C412 S41 114.88(12) . . ?
C411 C412 S41 125.10(12) . . ?
C414 C413 C412 120.0 . . ?
C414 C413 H413 120.0 . . ?
C412 C413 H413 120.0 . . ?
C413 C414 C415 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
C422 C421 C426 120.0 . . ?
C422 C421 C41 122.65(15) . . ?
C426 C421 C41 117.21(15) . . ?
C421 C422 C423 120.0 . . ?
C421 C422 S41 124.63(11) . . ?
C423 C422 S41 115.36(11) . . ?
C424 C423 C422 120.0 . . ?
C424 C423 H423 120.0 . . ?
C422 C423 H423 120.0 . . ?
C423 C424 C425 120.0 . . ?
C423 C424 H424 120.0 . . ?
C425 C424 H424 120.0 . . ?
C426 C425 C424 120.0 . . ?
C426 C425 H425 120.0 . . ?
C424 C425 H425 120.0 . . ?
C425 C426 C421 120.0 . . ?
C425 C426 H426 120.0 . . ?
C421 C426 H426 120.0 . . ?
C432 C431 C436 120.0 . . ?
C432 C431 C41 120.66(15) . . ?
C436 C431 C41 119.32(15) . . ?
C433 C432 C431 120.0 . . ?
C433 C432 H432 120.0 . . ?
C431 C432 H432 120.0 . . ?
C432 C433 C434 120.0 . . ?
C432 C433 H433 120.0 . . ?
C434 C433 H433 120.0 . . ?
C435 C434 C433 120.0 . . ?
C435 C434 Cl41 120.22(12) . . ?
C433 C434 Cl41 119.78(12) . . ?
C434 C435 C436 120.0 . . ?
C434 C435 H435 120.0 . . ?
C436 C435 H435 120.0 . . ?
C435 C436 C431 120.0 . . ?
C435 C436 H436 120.0 . . ?
C431 C436 H436 120.0 . . ?
C61 C6 H6A 109.5 . . ?
C61 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C61 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C62 C61 C65 120.0 . . ?
C62 C61 C6 116.5(5) . . ?
C65 C61 C6 123.5(5) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 N6 120.0 . . ?
C62 C63 H63 120.0 . . ?
N6 C63 H63 120.0 . . ?
C64 N6 C63 120.0 . . ?
N6 C64 C65 120.0 . . ?
N6 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C61 120.0 . . ?
C64 C65 H65 120.0 . . ?
C61 C65 H65 120.0 . . ?
C472 S43 C482 100.2(7) . . ?
C45 N43 C46 113.5(15) . . ?
C45 N43 H43 123.2 . . ?
C46 N43 H43 123.3 . . ?
N43 C45 C491 110.3(13) . . ?
N43 C45 C471 106.2(13) . . ?
C491 C45 C471 109.5(12) . . ?
N43 C45 C481 110.7(14) . . ?
C491 C45 C481 108.8(12) . . ?
C471 C45 C481 111.3(11) . . ?
N43 C46 C47 98.7(14) . . ?
N43 C46 H46A 112.0 . . ?
C47 C46 H46A 112.0 . . ?
N43 C46 H46B 112.0 . . ?
C47 C46 H46B 112.0 . . ?
H46A C46 H46B 109.7 . . ?
N42 C47 C46 119.2(11) . . ?
N42 C47 H47A 107.5 . . ?
C46 C47 H47A 107.5 . . ?
N42 C47 H47B 107.5 . . ?
C46 C47 H47B 107.5 . . ?
H47A C47 H47B 107.0 . . ?
C472 C471 C476 120.0 . . ?
C472 C471 C45 119.4(8) . . ?
C476 C471 C45 120.1(8) . . ?
C473 C472 C471 120.0 . . ?
C473 C472 S43 116.1(6) . . ?
C471 C472 S43 123.7(6) . . ?
C474 C473 C472 120.0 . . ?
C474 C473 H473 120.0 . . ?
C472 C473 H473 120.0 . . ?
C475 C474 C473 120.0 . . ?
C475 C474 H474 120.0 . . ?
C473 C474 H474 120.0 . . ?
C474 C475 C476 120.0 . . ?
C474 C475 H475 120.0 . . ?
C476 C475 H475 120.0 . . ?
C475 C476 C471 120.0 . . ?
C475 C476 H476 120.0 . . ?
C471 C476 H476 120.0 . . ?
C482 C481 C486 120.0 . . ?
C482 C481 C45 119.0(9) . . ?
C486 C481 C45 120.7(10) . . ?
C481 C482 C483 120.0 . . ?
C481 C482 S43 123.0(8) . . ?
C483 C482 S43 117.0(8) . . ?
C484 C483 C482 120.0 . . ?
C484 C483 H483 120.0 . . ?
C482 C483 H483 120.0 . . ?
C485 C484 C483 120.0 . . ?
C485 C484 H484 120.0 . . ?
C483 C484 H484 120.0 . . ?
C484 C485 C486 120.0 . . ?
C484 C485 H485 120.0 . . ?
C486 C485 H485 120.0 . . ?
C485 C486 C481 120.0 . . ?
C485 C486 H486 120.0 . . ?
C481 C486 H486 120.0 . . ?
C492 C491 C496 120.0 . . ?
C492 C491 C45 121.3(10) . . ?
C496 C491 C45 118.7(10) . . ?
C491 C492 C493 120.0 . . ?
C491 C492 H492 120.0 . . ?
C493 C492 H492 120.0 . . ?
C494 C493 C492 120.0 . . ?
C494 C493 H493 120.0 . . ?
C492 C493 H493 120.0 . . ?
C493 C494 C495 120.0 . . ?
C493 C494 Cl43 120.8(9) . . ?
C495 C494 Cl43 119.1(9) . . ?
C496 C495 C494 120.0 . . ?
C496 C495 H495 120.0 . . ?
C494 C495 H495 120.0 . . ?
C495 C496 C491 120.0 . . ?
C495 C496 H496 120.0 . . ?
C491 C496 H496 120.0 . . ?
C71 C7 H7A 109.5 . . ?
C71 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C71 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C72 C71 C75 120.0 . . ?
C72 C71 C7 119.4(15) . . ?
C75 C71 C7 120.6(15) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 N7 120.0 . . ?
C72 C73 H73 120.0 . . ?
N7 C73 H73 120.0 . . ?
C73 N7 C74 120.0 . . ?
C75 C74 N7 120.0 . . ?
C75 C74 H74 120.0 . . ?
N7 C74 H74 120.0 . . ?
C74 C75 C71 120.0 . . ?
C74 C75 H75 120.0 . . ?
C71 C75 H75 120.0 . . ?
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 1.744(3) . ?
Cl12 C164 1.746(3) . ?
Cl22 C264 1.746(3) . ?
Cl31 C334 1.745(3) . ?
Cl32 C364 1.746(3) . ?
Cl42 C464 1.743(3) . ?
S11 C122 1.742(4) . ?
S11 C112 1.752(4) . ?
S12 C142 1.756(3) . ?
S12 C152 1.759(3) . ?
S22 C252 1.745(3) . ?
S22 C242 1.749(3) . ?
S31 C312 1.748(3) . ?
S31 C322 1.753(3) . ?
S32 C352 1.756(3) . ?
S32 C342 1.762(3) . ?
S42 C452 1.750(3) . ?
S42 C442 1.756(3) . ?
N11 C12 1.474(3) . ?
N11 C11 1.479(3) . ?
N11 H11 0.80(4) . ?
N12 C13 1.470(3) . ?
N12 C14 1.488(3) . ?
N12 H12 0.84(3) . ?
N22 C23 1.479(3) . ?
N22 C24 1.480(3) . ?
N22 H22 0.83(3) . ?
N31 C32 1.473(3) . ?
N31 C31 1.477(3) . ?
N31 H31 0.87(3) . ?
N32 C33 1.473(3) . ?
N32 C34 1.489(3) . ?
N32 H32 0.83(3) . ?
N42 C47 1.463(4) . ?
N42 C43 1.463(4) . ?
N42 C44 1.477(3) . ?
N42 H42 0.82(3) . ?
C11 C111 1.532(4) . ?
C11 C121 1.539(4) . ?
C11 C131 1.541(4) . ?
C12 C13 1.518(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C161 1.533(4) . ?
C14 C141 1.541(4) . ?
C14 C151 1.544(4) . ?
C23 C27 1.503(4) . ?
C23 C22 1.503(4) . ?
C23 H23A 1.0193 . ?
C23 H23B 1.0026 . ?
C24 C241 1.528(3) . ?
C24 C261 1.538(3) . ?
C24 C251 1.539(3) . ?
C31 C321 1.532(4) . ?
C31 C331 1.543(3) . ?
C31 C311 1.546(4) . ?
C32 C33 1.518(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C361 1.535(3) . ?
C34 C341 1.539(3) . ?
C34 C351 1.546(3) . ?
C44 C441 1.531(3) . ?
C44 C451 1.536(3) . ?
C44 C461 1.537(3) . ?
C111 C112 1.393(4) . ?
C111 C116 1.397(4) . ?
C112 C113 1.397(5) . ?
C113 C114 1.359(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.392(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.382(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.391(4) . ?
C121 C126 1.400(4) . ?
C122 C123 1.406(5) . ?
C123 C124 1.362(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.382(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.386(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.383(4) . ?
C131 C136 1.394(4) . ?
C132 C133 1.403(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.366(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.387(5) . ?
C135 C136 1.384(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.391(4) . ?
C141 C146 1.398(4) . ?
C142 C143 1.393(4) . ?
C143 C144 1.373(5) . ?
C143 H143 0.9500 . ?
C144 C145 1.385(5) . ?
C144 H144 0.9500 . ?
C145 C146 1.388(4) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C152 1.391(4) . ?
C151 C156 1.397(4) . ?
C152 C153 1.401(4) . ?
C153 C154 1.375(4) . ?
C153 H153 0.9500 . ?
C154 C155 1.381(5) . ?
C154 H154 0.9500 . ?
C155 C156 1.392(4) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C161 C162 1.389(4) . ?
C161 C166 1.397(4) . ?
C162 C163 1.396(4) . ?
C162 H162 0.9500 . ?
C163 C164 1.376(5) . ?
C163 H163 0.9500 . ?
C164 C165 1.383(4) . ?
C165 C166 1.380(4) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C241 C242 1.392(4) . ?
C241 C246 1.399(4) . ?
C242 C243 1.400(4) . ?
C243 C244 1.373(5) . ?
C243 H243 0.9500 . ?
C244 C245 1.385(5) . ?
C244 H244 0.9500 . ?
C245 C246 1.379(4) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C252 1.389(4) . ?
C251 C256 1.406(4) . ?
C252 C253 1.403(4) . ?
C253 C254 1.372(5) . ?
C253 H253 0.9500 . ?
C254 C255 1.387(5) . ?
C254 H254 0.9500 . ?
C255 C256 1.381(4) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C261 C266 1.384(4) . ?
C261 C262 1.399(4) . ?
C262 C263 1.380(4) . ?
C262 H262 0.9500 . ?
C263 C264 1.377(4) . ?
C263 H263 0.9500 . ?
C264 C265 1.376(4) . ?
C265 C266 1.396(4) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C311 C312 1.388(4) . ?
C311 C316 1.399(4) . ?
C312 C313 1.409(4) . ?
C313 C314 1.365(5) . ?
C313 H313 0.9500 . ?
C314 C315 1.385(5) . ?
C314 H314 0.9500 . ?
C315 C316 1.389(4) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.395(4) . ?
C321 C326 1.402(4) . ?
C322 C323 1.400(4) . ?
C323 C324 1.365(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.396(5) . ?
C324 H324 0.9500 . ?
C325 C326 1.389(4) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C336 1.392(4) . ?
C331 C332 1.393(4) . ?
C332 C333 1.388(4) . ?
C332 H332 0.9500 . ?
C333 C334 1.383(4) . ?
C333 H333 0.9500 . ?
C334 C335 1.370(4) . ?
C335 C336 1.394(4) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C346 1.394(4) . ?
C341 C342 1.400(4) . ?
C342 C343 1.389(4) . ?
C343 C344 1.380(4) . ?
C343 H343 0.9500 . ?
C344 C345 1.382(5) . ?
C344 H344 0.9500 . ?
C345 C346 1.385(4) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
C351 C352 1.392(4) . ?
C351 C356 1.399(4) . ?
C352 C353 1.397(4) . ?
C353 C354 1.380(4) . ?
C353 H353 0.9500 . ?
C354 C355 1.385(5) . ?
C354 H354 0.9500 . ?
C355 C356 1.386(4) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C361 C362 1.387(4) . ?
C361 C366 1.400(4) . ?
C362 C363 1.394(4) . ?
C362 H362 0.9500 . ?
C363 C364 1.375(4) . ?
C363 H363 0.9500 . ?
C364 C365 1.382(4) . ?
C365 C366 1.383(4) . ?
C365 H365 0.9500 . ?
C366 H366 0.9500 . ?
C441 C442 1.388(4) . ?
C441 C446 1.402(4) . ?
C442 C443 1.395(4) . ?
C443 C444 1.366(5) . ?
C443 H443 0.9500 . ?
C444 C445 1.390(5) . ?
C444 H444 0.9500 . ?
C445 C446 1.375(4) . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
C451 C452 1.383(4) . ?
C451 C456 1.406(4) . ?
C452 C453 1.409(4) . ?
C453 C454 1.367(5) . ?
C453 H453 0.9500 . ?
C454 C455 1.381(5) . ?
C454 H454 0.9500 . ?
C455 C456 1.371(4) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C461 C462 1.387(4) . ?
C461 C466 1.394(4) . ?
C462 C463 1.394(4) . ?
C462 H462 0.9500 . ?
C463 C464 1.376(4) . ?
C463 H463 0.9500 . ?
C464 C465 1.383(4) . ?
C465 C466 1.387(4) . ?
C465 H465 0.9500 . ?
C466 H466 0.9500 . ?
S21 C212 1.7388(15) . ?
S21 C222 1.7457(15) . ?
Cl21 C234 1.7323(16) . ?
N21 C22 1.454(4) . ?
N21 C21 1.497(3) . ?
N21 H21 0.8362 . ?
C21 C231 1.542(3) . ?
C21 C221 1.565(3) . ?
C21 C211 1.568(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 C216 1.3900 . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C223 H223 0.9500 . ?
C224 C225 1.3900 . ?
C224 H224 0.9500 . ?
C225 C226 1.3900 . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C232 H232 0.9500 . ?
C233 C234 1.3900 . ?
C233 H233 0.9500 . ?
C234 C235 1.3900 . ?
C235 C236 1.3900 . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C5 C51 1.514(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C55 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 N5 1.3900 . ?
C53 H53 0.9500 . ?
N5 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
S23 C272 1.740(12) . ?
S23 C282 1.751(11) . ?
Cl23 C294 1.738(11) . ?
N23 C27 1.481(15) . ?
N23 C26 1.515(17) . ?
N23 H23 0.8799 . ?
C26 C281 1.549(15) . ?
C26 C291 1.552(15) . ?
C26 C271 1.558(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C271 C272 1.3900 . ?
C271 C276 1.3900 . ?
C272 C273 1.3900 . ?
C273 C274 1.3900 . ?
C273 H273 0.9500 . ?
C274 C275 1.3900 . ?
C274 H274 0.9500 . ?
C275 C276 1.3900 . ?
C275 H275 0.9500 . ?
C276 H276 0.9500 . ?
C281 C282 1.3900 . ?
C281 C286 1.3900 . ?
C282 C283 1.3900 . ?
C283 C284 1.3900 . ?
C283 H283 0.9500 . ?
C284 C285 1.3900 . ?
C284 H284 0.9500 . ?
C285 C286 1.3900 . ?
C285 H285 0.9500 . ?
C286 H286 0.9500 . ?
C291 C292 1.3900 . ?
C291 C296 1.3900 . ?
C292 C293 1.3900 . ?
C292 H292 0.9500 . ?
C293 C294 1.3900 . ?
C293 H293 0.9500 . ?
C294 C295 1.3900 . ?
C295 C296 1.3900 . ?
C295 H295 0.9500 . ?
C296 H296 0.9500 . ?
C8 C81 1.473(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C81 C82 1.3900 . ?
C81 C85 1.3900 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 N8 1.3900 . ?
C83 H83 0.9500 . ?
N8 C84 1.3900 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
S41 C422 1.7441(16) . ?
S41 C412 1.7490(17) . ?
Cl41 C434 1.7249(15) . ?
N41 C42 1.467(4) . ?
N41 C41 1.469(3) . ?
N41 H4 0.9108 . ?
C41 C411 1.555(3) . ?
C41 C431 1.560(3) . ?
C41 C421 1.564(3) . ?
C42 C43 1.526(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.3900 . ?
C421 C426 1.3900 . ?
C422 C423 1.3900 . ?
C423 C424 1.3900 . ?
C423 H423 0.9500 . ?
C424 C425 1.3900 . ?
C424 H424 0.9500 . ?
C425 C426 1.3900 . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C432 1.3900 . ?
C431 C436 1.3900 . ?
C432 C433 1.3900 . ?
C432 H432 0.9500 . ?
C433 C434 1.3900 . ?
C433 H433 0.9500 . ?
C434 C435 1.3900 . ?
C435 C436 1.3900 . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C6 C61 1.493(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C65 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 N6 1.3900 . ?
C63 H63 0.9500 . ?
N6 C64 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
S43 C472 1.721(11) . ?
S43 C482 1.765(11) . ?
Cl43 C494 1.750(10) . ?
N43 C45 1.449(16) . ?
N43 C46 1.479(18) . ?
N43 H43 0.8800 . ?
C45 C491 1.549(14) . ?
C45 C471 1.558(14) . ?
C45 C481 1.560(14) . ?
C46 C47 1.500(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C471 C472 1.3900 . ?
C471 C476 1.3900 . ?
C472 C473 1.3900 . ?
C473 C474 1.3900 . ?
C473 H473 0.9500 . ?
C474 C475 1.3900 . ?
C474 H474 0.9500 . ?
C475 C476 1.3900 . ?
C475 H475 0.9500 . ?
C476 H476 0.9500 . ?
C481 C482 1.3900 . ?
C481 C486 1.3900 . ?
C482 C483 1.3900 . ?
C483 C484 1.3900 . ?
C483 H483 0.9500 . ?
C484 C485 1.3900 . ?
C484 H484 0.9500 . ?
C485 C486 1.3900 . ?
C485 H485 0.9500 . ?
C486 H486 0.9500 . ?
C491 C492 1.3900 . ?
C491 C496 1.3900 . ?
C492 C493 1.3900 . ?
C492 H492 0.9500 . ?
C493 C494 1.3900 . ?
C493 H493 0.9500 . ?
C494 C495 1.3900 . ?
C495 C496 1.3900 . ?
C495 H495 0.9500 . ?
C496 H496 0.9500 . ?
C7 C71 1.474(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C71 C72 1.3900 . ?
C71 C75 1.3900 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 N7 1.3900 . ?
C73 H73 0.9500 . ?
N7 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 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
C6 H6B S41 0.98 2.86 3.712(7) 145 . yes
C123 H123 S21 0.95 2.80 3.723(3) 165 1_545 yes
C132 H132 N11 0.95 2.47 2.828(4) 102 . yes
C162 H162 N12 0.95 2.43 2.803(4) 103 . yes
C213 H213 N5 0.95 2.61 3.510(3) 158 1_565 yes
C236 H236 N21 0.95 2.42 2.792(3) 103 . yes
C253 H253 S12 0.95 2.85 3.774(3) 164 . yes
C254 H254 N6 0.95 2.56 3.28(2) 134 1_465 yes
C266 H266 N22 0.95 2.46 2.820(4) 102 . yes
C313 H313 S43 0.95 2.82 3.744(9) 164 . yes
C336 H336 N31 0.95 2.45 2.812(4) 103 . yes
C362 H362 N32 0.95 2.43 2.804(4) 103 . yes
C416 H416 N41 0.95 2.41 2.755(3) 101 . yes
C426 H426 N41 0.95 2.50 2.846(3) 101 . yes
C432 H432 N41 0.95 2.39 2.750(3) 102 . yes
C436 H436 S41 0.95 2.80 3.5476(19) 136 . yes
C462 H462 N42 0.95 2.43 2.797(3) 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 C111 -69.4(3) . . . . ?
C12 N11 C11 C121 57.0(3) . . . . ?
C12 N11 C11 C131 174.0(2) . . . . ?
C11 N11 C12 C13 -174.9(2) . . . . ?
C14 N12 C13 C12 -175.1(2) . . . . ?
N11 C12 C13 N12 -73.7(3) . . . . ?
C13 N12 C14 C161 77.1(3) . . . . ?
C13 N12 C14 C141 -165.2(2) . . . . ?
C13 N12 C14 C151 -44.7(3) . . . . ?
C24 N22 C23 C27 -177.9(2) . . . . ?
C24 N22 C23 C22 -177.9(2) . . . . ?
C23 N22 C24 C241 -67.2(3) . . . . ?
C23 N22 C24 C261 175.8(2) . . . . ?
C23 N22 C24 C251 58.6(3) . . . . ?
C32 N31 C31 C321 66.9(3) . . . . ?
C32 N31 C31 C331 -176.7(2) . . . . ?
C32 N31 C31 C311 -59.2(3) . . . . ?
C31 N31 C32 C33 172.1(2) . . . . ?
C34 N32 C33 C32 174.3(2) . . . . ?
N31 C32 C33 N32 74.6(3) . . . . ?
C33 N32 C34 C361 -78.1(3) . . . . ?
C33 N32 C34 C341 43.7(3) . . . . ?
C33 N32 C34 C351 164.9(2) . . . . ?
C47 N42 C44 C441 63.0(3) . . . . ?
C43 N42 C44 C441 63.0(3) . . . . ?
C47 N42 C44 C451 -62.9(3) . . . . ?
C43 N42 C44 C451 -62.9(3) . . . . ?
C47 N42 C44 C461 179.4(2) . . . . ?
C43 N42 C44 C461 179.4(2) . . . . ?
N11 C11 C111 C112 126.2(3) . . . . ?
C121 C11 C111 C112 3.0(4) . . . . ?
C131 C11 C111 C112 -115.4(3) . . . . ?
N11 C11 C111 C116 -54.5(3) . . . . ?
C121 C11 C111 C116 -177.8(2) . . . . ?
C131 C11 C111 C116 63.9(3) . . . . ?
C116 C111 C112 C113 -0.7(4) . . . . ?
C11 C111 C112 C113 178.5(3) . . . . ?
C116 C111 C112 S11 178.5(2) . . . . ?
C11 C111 C112 S11 -2.2(4) . . . . ?
C122 S11 C112 C111 -0.8(3) . . . . ?
C122 S11 C112 C113 178.4(2) . . . . ?
C111 C112 C113 C114 0.0(5) . . . . ?
S11 C112 C113 C114 -179.3(3) . . . . ?
C112 C113 C114 C115 0.6(6) . . . . ?
C113 C114 C115 C116 -0.5(6) . . . . ?
C114 C115 C116 C111 -0.2(5) . . . . ?
C112 C111 C116 C115 0.8(5) . . . . ?
C11 C111 C116 C115 -178.5(3) . . . . ?
N11 C11 C121 C122 -121.6(3) . . . . ?
C111 C11 C121 C122 -0.2(4) . . . . ?
C131 C11 C121 C122 118.9(3) . . . . ?
N11 C11 C121 C126 58.2(3) . . . . ?
C111 C11 C121 C126 179.5(2) . . . . ?
C131 C11 C121 C126 -61.3(3) . . . . ?
C126 C121 C122 C123 -1.5(4) . . . . ?
C11 C121 C122 C123 178.3(3) . . . . ?
C126 C121 C122 S11 177.1(2) . . . . ?
C11 C121 C122 S11 -3.1(4) . . . . ?
C112 S11 C122 C121 3.4(3) . . . . ?
C112 S11 C122 C123 -178.0(2) . . . . ?
C121 C122 C123 C124 0.5(5) . . . . ?
S11 C122 C123 C124 -178.1(3) . . . . ?
C122 C123 C124 C125 0.9(5) . . . . ?
C123 C124 C125 C126 -1.3(5) . . . . ?
C124 C125 C126 C121 0.3(5) . . . . ?
C122 C121 C126 C125 1.1(4) . . . . ?
C11 C121 C126 C125 -178.7(3) . . . . ?
N11 C11 C131 C132 5.9(4) . . . . ?
C111 C11 C131 C132 -110.3(3) . . . . ?
C121 C11 C131 C132 125.4(3) . . . . ?
N11 C11 C131 C136 -173.3(2) . . . . ?
C111 C11 C131 C136 70.5(3) . . . . ?
C121 C11 C131 C136 -53.7(3) . . . . ?
C136 C131 C132 C133 1.1(4) . . . . ?
C11 C131 C132 C133 -178.1(3) . . . . ?
C131 C132 C133 C134 -0.5(4) . . . . ?
C132 C133 C134 C135 -0.2(5) . . . . ?
C132 C133 C134 Cl11 179.7(2) . . . . ?
C133 C134 C135 C136 0.3(5) . . . . ?
Cl11 C134 C135 C136 -179.7(2) . . . . ?
C134 C135 C136 C131 0.4(5) . . . . ?
C132 C131 C136 C135 -1.1(4) . . . . ?
C11 C131 C136 C135 178.2(3) . . . . ?
N12 C14 C141 C142 77.8(3) . . . . ?
C161 C14 C141 C142 -164.1(2) . . . . ?
C151 C14 C141 C142 -41.8(3) . . . . ?
N12 C14 C141 C146 -97.0(3) . . . . ?
C161 C14 C141 C146 21.1(3) . . . . ?
C151 C14 C141 C146 143.4(3) . . . . ?
C146 C141 C142 C143 3.0(4) . . . . ?
C14 C141 C142 C143 -172.1(3) . . . . ?
C146 C141 C142 S12 -178.4(2) . . . . ?
C14 C141 C142 S12 6.6(4) . . . . ?
C152 S12 C142 C141 26.2(3) . . . . ?
C152 S12 C142 C143 -155.1(2) . . . . ?
C141 C142 C143 C144 -0.4(5) . . . . ?
S12 C142 C143 C144 -179.1(3) . . . . ?
C142 C143 C144 C145 -2.5(5) . . . . ?
C143 C144 C145 C146 2.7(5) . . . . ?
C144 C145 C146 C141 0.0(5) . . . . ?
C142 C141 C146 C145 -2.8(4) . . . . ?
C14 C141 C146 C145 172.3(3) . . . . ?
N12 C14 C151 C152 -77.1(3) . . . . ?
C161 C14 C151 C152 161.3(2) . . . . ?
C141 C14 C151 C152 39.5(3) . . . . ?
N12 C14 C151 C156 94.5(3) . . . . ?
C161 C14 C151 C156 -27.1(3) . . . . ?
C141 C14 C151 C156 -148.9(3) . . . . ?
C156 C151 C152 C153 2.3(4) . . . . ?
C14 C151 C152 C153 174.2(2) . . . . ?
C156 C151 C152 S12 -174.6(2) . . . . ?
C14 C151 C152 S12 -2.7(4) . . . . ?
C142 S12 C152 C151 -28.3(3) . . . . ?
C142 S12 C152 C153 154.7(2) . . . . ?
C151 C152 C153 C154 -2.4(4) . . . . ?
S12 C152 C153 C154 174.7(2) . . . . ?
C152 C153 C154 C155 0.6(5) . . . . ?
C153 C154 C155 C156 1.1(5) . . . . ?
C154 C155 C156 C151 -1.2(5) . . . . ?
C152 C151 C156 C155 -0.5(4) . . . . ?
C14 C151 C156 C155 -172.4(3) . . . . ?
N12 C14 C161 C162 8.7(3) . . . . ?
C141 C14 C161 C162 -106.4(3) . . . . ?
C151 C14 C161 C162 130.5(3) . . . . ?
N12 C14 C161 C166 -175.0(2) . . . . ?
C141 C14 C161 C166 69.9(3) . . . . ?
C151 C14 C161 C166 -53.3(3) . . . . ?
C166 C161 C162 C163 3.2(4) . . . . ?
C14 C161 C162 C163 179.5(3) . . . . ?
C161 C162 C163 C164 -1.6(5) . . . . ?
C162 C163 C164 C165 -0.9(5) . . . . ?
C162 C163 C164 Cl12 178.5(2) . . . . ?
C163 C164 C165 C166 1.7(5) . . . . ?
Cl12 C164 C165 C166 -177.8(2) . . . . ?
C164 C165 C166 C161 0.1(4) . . . . ?
C162 C161 C166 C165 -2.5(4) . . . . ?
C14 C161 C166 C165 -178.9(2) . . . . ?
N22 C24 C241 C242 121.2(3) . . . . ?
C261 C24 C241 C242 -120.8(3) . . . . ?
C251 C24 C241 C242 -1.9(4) . . . . ?
N22 C24 C241 C246 -56.1(3) . . . . ?
C261 C24 C241 C246 61.9(3) . . . . ?
C251 C24 C241 C246 -179.2(2) . . . . ?
C246 C241 C242 C243 0.7(4) . . . . ?
C24 C241 C242 C243 -176.6(2) . . . . ?
C246 C241 C242 S22 -179.8(2) . . . . ?
C24 C241 C242 S22 3.0(4) . . . . ?
C252 S22 C242 C241 -2.2(3) . . . . ?
C252 S22 C242 C243 177.4(2) . . . . ?
C241 C242 C243 C244 0.2(4) . . . . ?
S22 C242 C243 C244 -179.3(2) . . . . ?
C242 C243 C244 C245 -0.9(5) . . . . ?
C243 C244 C245 C246 0.6(5) . . . . ?
C244 C245 C246 C241 0.4(5) . . . . ?
C242 C241 C246 C245 -1.0(4) . . . . ?
C24 C241 C246 C245 176.5(3) . . . . ?
N22 C24 C251 C252 -120.2(3) . . . . ?
C241 C24 C251 C252 0.5(4) . . . . ?
C261 C24 C251 C252 120.5(3) . . . . ?
N22 C24 C251 C256 59.9(3) . . . . ?
C241 C24 C251 C256 -179.4(2) . . . . ?
C261 C24 C251 C256 -59.4(3) . . . . ?
C256 C251 C252 C253 0.0(4) . . . . ?
C24 C251 C252 C253 -179.9(3) . . . . ?
C256 C251 C252 S22 179.7(2) . . . . ?
C24 C251 C252 S22 -0.2(4) . . . . ?
C242 S22 C252 C251 0.8(3) . . . . ?
C242 S22 C252 C253 -179.4(2) . . . . ?
C251 C252 C253 C254 0.9(5) . . . . ?
S22 C252 C253 C254 -178.8(3) . . . . ?
C252 C253 C254 C255 -1.6(5) . . . . ?
C253 C254 C255 C256 1.3(5) . . . . ?
C254 C255 C256 C251 -0.4(5) . . . . ?
C252 C251 C256 C255 -0.2(4) . . . . ?
C24 C251 C256 C255 179.7(3) . . . . ?
N22 C24 C261 C266 3.6(3) . . . . ?
C241 C24 C261 C266 -112.0(3) . . . . ?
C251 C24 C261 C266 123.6(3) . . . . ?
N22 C24 C261 C262 -174.7(2) . . . . ?
C241 C24 C261 C262 69.7(3) . . . . ?
C251 C24 C261 C262 -54.7(3) . . . . ?
C266 C261 C262 C263 0.1(4) . . . . ?
C24 C261 C262 C263 178.5(2) . . . . ?
C261 C262 C263 C264 0.2(4) . . . . ?
C262 C263 C264 C265 -0.3(4) . . . . ?
C262 C263 C264 Cl22 179.8(2) . . . . ?
C263 C264 C265 C266 0.1(4) . . . . ?
Cl22 C264 C265 C266 -180.0(2) . . . . ?
C262 C261 C266 C265 -0.2(4) . . . . ?
C24 C261 C266 C265 -178.5(2) . . . . ?
C264 C265 C266 C261 0.1(4) . . . . ?
N31 C31 C311 C312 121.7(3) . . . . ?
C321 C31 C311 C312 -0.5(4) . . . . ?
C331 C31 C311 C312 -118.9(3) . . . . ?
N31 C31 C311 C316 -57.8(3) . . . . ?
C321 C31 C311 C316 179.9(2) . . . . ?
C331 C31 C311 C316 61.5(3) . . . . ?
C316 C311 C312 C313 0.9(4) . . . . ?
C31 C311 C312 C313 -178.6(2) . . . . ?
C316 C311 C312 S31 -176.2(2) . . . . ?
C31 C311 C312 S31 4.2(4) . . . . ?
C322 S31 C312 C311 -3.3(3) . . . . ?
C322 S31 C312 C313 179.3(2) . . . . ?
C311 C312 C313 C314 -1.0(4) . . . . ?
S31 C312 C313 C314 176.5(2) . . . . ?
C312 C313 C314 C315 0.0(5) . . . . ?
C313 C314 C315 C316 0.9(5) . . . . ?
C314 C315 C316 C311 -0.9(5) . . . . ?
C312 C311 C316 C315 0.0(4) . . . . ?
C31 C311 C316 C315 179.6(3) . . . . ?
N31 C31 C321 C322 -128.2(3) . . . . ?
C331 C31 C321 C322 113.9(3) . . . . ?
C311 C31 C321 C322 -4.0(4) . . . . ?
N31 C31 C321 C326 53.9(3) . . . . ?
C331 C31 C321 C326 -63.9(3) . . . . ?
C311 C31 C321 C326 178.1(2) . . . . ?
C326 C321 C322 C323 1.6(4) . . . . ?
C31 C321 C322 C323 -176.2(3) . . . . ?
C326 C321 C322 S31 -177.6(2) . . . . ?
C31 C321 C322 S31 4.6(4) . . . . ?
C312 S31 C322 C321 -0.9(3) . . . . ?
C312 S31 C322 C323 179.9(2) . . . . ?
C321 C322 C323 C324 -0.7(4) . . . . ?
S31 C322 C323 C324 178.6(2) . . . . ?
C322 C323 C324 C325 -0.8(5) . . . . ?
C323 C324 C325 C326 1.3(5) . . . . ?
C324 C325 C326 C321 -0.3(5) . . . . ?
C322 C321 C326 C325 -1.1(4) . . . . ?
C31 C321 C326 C325 176.9(3) . . . . ?
N31 C31 C331 C336 0.7(3) . . . . ?
C321 C31 C331 C336 117.2(3) . . . . ?
C311 C31 C331 C336 -119.8(3) . . . . ?
N31 C31 C331 C332 -180.0(2) . . . . ?
C321 C31 C331 C332 -63.4(3) . . . . ?
C311 C31 C331 C332 59.6(3) . . . . ?
C336 C331 C332 C333 -0.1(4) . . . . ?
C31 C331 C332 C333 -179.5(2) . . . . ?
C331 C332 C333 C334 -0.7(4) . . . . ?
C332 C333 C334 C335 1.1(4) . . . . ?
C332 C333 C334 Cl31 -178.4(2) . . . . ?
C333 C334 C335 C336 -0.7(4) . . . . ?
Cl31 C334 C335 C336 178.9(2) . . . . ?
C332 C331 C336 C335 0.5(4) . . . . ?
C31 C331 C336 C335 179.9(2) . . . . ?
C334 C335 C336 C331 -0.1(4) . . . . ?
N32 C34 C341 C346 -94.6(3) . . . . ?
C361 C34 C341 C346 27.1(3) . . . . ?
C351 C34 C341 C346 148.3(2) . . . . ?
N32 C34 C341 C342 78.0(3) . . . . ?
C361 C34 C341 C342 -160.4(2) . . . . ?
C351 C34 C341 C342 -39.2(3) . . . . ?
C346 C341 C342 C343 -2.1(4) . . . . ?
C34 C341 C342 C343 -175.0(2) . . . . ?
C346 C341 C342 S32 174.6(2) . . . . ?
C34 C341 C342 S32 1.7(3) . . . . ?
C352 S32 C342 C343 -153.7(2) . . . . ?
C352 S32 C342 C341 29.5(2) . . . . ?
C341 C342 C343 C344 2.1(4) . . . . ?
S32 C342 C343 C344 -174.7(2) . . . . ?
C342 C343 C344 C345 -0.6(5) . . . . ?
C343 C344 C345 C346 -0.9(5) . . . . ?
C344 C345 C346 C341 0.9(5) . . . . ?
C342 C341 C346 C345 0.6(4) . . . . ?
C34 C341 C346 C345 173.4(3) . . . . ?
N32 C34 C351 C352 -78.9(3) . . . . ?
C361 C34 C351 C352 163.5(2) . . . . ?
C341 C34 C351 C352 41.7(3) . . . . ?
N32 C34 C351 C356 95.3(3) . . . . ?
C361 C34 C351 C356 -22.3(3) . . . . ?
C341 C34 C351 C356 -144.1(2) . . . . ?
C356 C351 C352 C353 -2.2(4) . . . . ?
C34 C351 C352 C353 172.3(2) . . . . ?
C356 C351 C352 S32 179.6(2) . . . . ?
C34 C351 C352 S32 -6.0(3) . . . . ?
C342 S32 C352 C351 -27.2(3) . . . . ?
C342 S32 C352 C353 154.5(2) . . . . ?
C351 C352 C353 C354 -0.3(4) . . . . ?
S32 C352 C353 C354 178.1(2) . . . . ?
C352 C353 C354 C355 2.4(5) . . . . ?
C353 C354 C355 C356 -2.0(5) . . . . ?
C354 C355 C356 C351 -0.6(5) . . . . ?
C352 C351 C356 C355 2.6(4) . . . . ?
C34 C351 C356 C355 -171.8(3) . . . . ?
N32 C34 C361 C362 -6.8(3) . . . . ?
C341 C34 C361 C362 -129.2(3) . . . . ?
C351 C34 C361 C362 107.9(3) . . . . ?
N32 C34 C361 C366 176.2(2) . . . . ?
C341 C34 C361 C366 53.8(3) . . . . ?
C351 C34 C361 C366 -69.1(3) . . . . ?
C366 C361 C362 C363 -2.6(4) . . . . ?
C34 C361 C362 C363 -179.6(2) . . . . ?
C361 C362 C363 C364 1.3(4) . . . . ?
C362 C363 C364 C365 0.8(4) . . . . ?
C362 C363 C364 Cl32 -178.6(2) . . . . ?
C363 C364 C365 C366 -1.6(4) . . . . ?
Cl32 C364 C365 C366 177.8(2) . . . . ?
C364 C365 C366 C361 0.2(4) . . . . ?
C362 C361 C366 C365 1.8(4) . . . . ?
C34 C361 C366 C365 179.0(2) . . . . ?
N42 C44 C441 C442 -124.4(3) . . . . ?
C451 C44 C441 C442 -0.8(4) . . . . ?
C461 C44 C441 C442 118.7(3) . . . . ?
N42 C44 C441 C446 53.2(3) . . . . ?
C451 C44 C441 C446 176.8(2) . . . . ?
C461 C44 C441 C446 -63.7(3) . . . . ?
C446 C441 C442 C443 -0.7(4) . . . . ?
C44 C441 C442 C443 176.9(3) . . . . ?
C446 C441 C442 S42 179.7(2) . . . . ?
C44 C441 C442 S42 -2.7(4) . . . . ?
C452 S42 C442 C441 4.8(3) . . . . ?
C452 S42 C442 C443 -174.7(2) . . . . ?
C441 C442 C443 C444 -0.7(4) . . . . ?
S42 C442 C443 C444 178.9(2) . . . . ?
C442 C443 C444 C445 1.4(5) . . . . ?
C443 C444 C445 C446 -0.7(5) . . . . ?
C444 C445 C446 C441 -0.8(5) . . . . ?
C442 C441 C446 C445 1.4(4) . . . . ?
C44 C441 C446 C445 -176.4(3) . . . . ?
N42 C44 C451 C452 122.0(3) . . . . ?
C441 C44 C451 C452 1.1(4) . . . . ?
C461 C44 C451 C452 -119.0(3) . . . . ?
N42 C44 C451 C456 -57.9(3) . . . . ?
C441 C44 C451 C456 -178.8(2) . . . . ?
C461 C44 C451 C456 61.1(3) . . . . ?
C456 C451 C452 C453 1.2(4) . . . . ?
C44 C451 C452 C453 -178.7(3) . . . . ?
C456 C451 C452 S42 -178.0(2) . . . . ?
C44 C451 C452 S42 2.1(4) . . . . ?
C442 S42 C452 C451 -4.6(3) . . . . ?
C442 S42 C452 C453 176.2(2) . . . . ?
C451 C452 C453 C454 -0.7(5) . . . . ?
S42 C452 C453 C454 178.6(3) . . . . ?
C452 C453 C454 C455 -0.3(5) . . . . ?
C453 C454 C455 C456 0.7(5) . . . . ?
C454 C455 C456 C451 -0.1(5) . . . . ?
C452 C451 C456 C455 -0.8(4) . . . . ?
C44 C451 C456 C455 179.1(3) . . . . ?
N42 C44 C461 C462 -1.8(3) . . . . ?
C441 C44 C461 C462 113.3(3) . . . . ?
C451 C44 C461 C462 -122.3(3) . . . . ?
N42 C44 C461 C466 177.4(2) . . . . ?
C441 C44 C461 C466 -67.5(3) . . . . ?
C451 C44 C461 C466 57.0(3) . . . . ?
C466 C461 C462 C463 0.5(4) . . . . ?
C44 C461 C462 C463 179.7(2) . . . . ?
C461 C462 C463 C464 -0.1(4) . . . . ?
C462 C463 C464 C465 -0.2(4) . . . . ?
C462 C463 C464 Cl42 -179.7(2) . . . . ?
C463 C464 C465 C466 0.1(4) . . . . ?
Cl42 C464 C465 C466 179.6(2) . . . . ?
C464 C465 C466 C461 0.3(4) . . . . ?
C462 C461 C466 C465 -0.6(4) . . . . ?
C44 C461 C466 C465 -179.9(2) . . . . ?
C22 N21 C21 C231 80.2(3) . . . . ?
C22 N21 C21 C221 -41.3(3) . . . . ?
C22 N21 C21 C211 -161.7(2) . . . . ?
C21 N21 C22 C23 -177.6(2) . . . . ?
N22 C23 C22 N21 -72.2(3) . . . . ?
N21 C21 C211 C212 77.4(2) . . . . ?
C231 C21 C211 C212 -164.44(14) . . . . ?
C221 C21 C211 C212 -41.9(2) . . . . ?
N21 C21 C211 C216 -98.5(2) . . . . ?
C231 C21 C211 C216 19.6(2) . . . . ?
C221 C21 C211 C216 142.17(16) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
C21 C211 C212 C213 -175.94(19) . . . . ?
C216 C211 C212 S21 179.91(16) . . . . ?
C21 C211 C212 S21 4.0(2) . . . . ?
C222 S21 C212 C211 28.24(15) . . . . ?
C222 S21 C212 C213 -151.85(11) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
S21 C212 C213 C214 -179.91(15) . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
C21 C211 C216 C215 175.91(19) . . . . ?
N21 C21 C221 C222 -74.2(2) . . . . ?
C231 C21 C221 C222 164.93(15) . . . . ?
C211 C21 C221 C222 43.2(2) . . . . ?
N21 C21 C221 C226 97.1(2) . . . . ?
C231 C21 C221 C226 -23.7(2) . . . . ?
C211 C21 C221 C226 -145.46(16) . . . . ?
C226 C221 C222 C223 0.0 . . . . ?
C21 C221 C222 C223 171.39(19) . . . . ?
C226 C221 C222 S21 -178.28(16) . . . . ?
C21 C221 C222 S21 -6.9(2) . . . . ?
C212 S21 C222 C221 -26.83(15) . . . . ?
C212 S21 C222 C223 154.83(11) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
S21 C222 C223 C224 178.41(15) . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C224 C225 C226 C221 0.0 . . . . ?
C222 C221 C226 C225 0.0 . . . . ?
C21 C221 C226 C225 -171.24(19) . . . . ?
N21 C21 C231 C232 -176.15(16) . . . . ?
C221 C21 C231 C232 -55.3(2) . . . . ?
C211 C21 C231 C232 67.5(2) . . . . ?
N21 C21 C231 C236 4.7(3) . . . . ?
C221 C21 C231 C236 125.54(18) . . . . ?
C211 C21 C231 C236 -111.66(19) . . . . ?
C236 C231 C232 C233 0.0 . . . . ?
C21 C231 C232 C233 -179.2(2) . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C232 C233 C234 Cl21 -178.00(17) . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
Cl21 C234 C235 C236 177.95(17) . . . . ?
C234 C235 C236 C231 0.0 . . . . ?
C232 C231 C236 C235 0.0 . . . . ?
C21 C231 C236 C235 179.2(2) . . . . ?
C55 C51 C52 C53 0.0 . . . . ?
C5 C51 C52 C53 179.9(3) . . . . ?
C51 C52 C53 N5 0.0 . . . . ?
C52 C53 N5 C54 0.0 . . . . ?
C53 N5 C54 C55 0.0 . . . . ?
N5 C54 C55 C51 0.0 . . . . ?
C52 C51 C55 C54 0.0 . . . . ?
C5 C51 C55 C54 -179.9(3) . . . . ?
C27 N23 C26 C281 15(2) . . . . ?
C27 N23 C26 C291 137.8(18) . . . . ?
C27 N23 C26 C271 -109.4(19) . . . . ?
C26 N23 C27 C23 173.9(15) . . . . ?
N22 C23 C27 N23 -126.9(10) . . . . ?
N23 C26 C271 C272 148.3(10) . . . . ?
C281 C26 C271 C272 26.9(16) . . . . ?
C291 C26 C271 C272 -96.7(12) . . . . ?
N23 C26 C271 C276 -31.2(15) . . . . ?
C281 C26 C271 C276 -152.6(12) . . . . ?
C291 C26 C271 C276 83.8(13) . . . . ?
C276 C271 C272 C273 0.0 . . . . ?
C26 C271 C272 C273 -179.4(12) . . . . ?
C276 C271 C272 S23 -179.7(11) . . . . ?
C26 C271 C272 S23 0.8(11) . . . . ?
C282 S23 C272 C273 158.6(9) . . . . ?
C282 S23 C272 C271 -21.6(12) . . . . ?
C271 C272 C273 C274 0.0 . . . . ?
S23 C272 C273 C274 179.8(10) . . . . ?
C272 C273 C274 C275 0.0 . . . . ?
C273 C274 C275 C276 0.0 . . . . ?
C274 C275 C276 C271 0.0 . . . . ?
C272 C271 C276 C275 0.0 . . . . ?
C26 C271 C276 C275 179.4(12) . . . . ?
N23 C26 C281 C282 -150.1(15) . . . . ?
C291 C26 C281 C282 88.9(17) . . . . ?
C271 C26 C281 C282 -31(2) . . . . ?
N23 C26 C281 C286 37.1(19) . . . . ?
C291 C26 C281 C286 -84.0(16) . . . . ?
C271 C26 C281 C286 156.3(13) . . . . ?
C286 C281 C282 C283 0.0 . . . . ?
C26 C281 C282 C283 -172.7(18) . . . . ?
C286 C281 C282 S23 179.6(17) . . . . ?
C26 C281 C282 S23 6.9(19) . . . . ?
C272 S23 C282 C281 17.6(15) . . . . ?
C272 S23 C282 C283 -162.7(11) . . . . ?
C281 C282 C283 C284 0.0 . . . . ?
S23 C282 C283 C284 -179.6(16) . . . . ?
C282 C283 C284 C285 0.0 . . . . ?
C283 C284 C285 C286 0.0 . . . . ?
C284 C285 C286 C281 0.0 . . . . ?
C282 C281 C286 C285 0.0 . . . . ?
C26 C281 C286 C285 173.0(17) . . . . ?
N23 C26 C291 C292 -165.8(14) . . . . ?
C281 C26 C291 C292 -43.8(18) . . . . ?
C271 C26 C291 C292 81.0(15) . . . . ?
N23 C26 C291 C296 13(2) . . . . ?
C281 C26 C291 C296 135.4(14) . . . . ?
C271 C26 C291 C296 -99.8(15) . . . . ?
C296 C291 C292 C293 0.0 . . . . ?
C26 C291 C292 C293 179.3(18) . . . . ?
C291 C292 C293 C294 0.0 . . . . ?
C292 C293 C294 C295 0.0 . . . . ?
C292 C293 C294 Cl23 177.1(16) . . . . ?
C293 C294 C295 C296 0.0 . . . . ?
Cl23 C294 C295 C296 -177.1(17) . . . . ?
C294 C295 C296 C291 0.0 . . . . ?
C292 C291 C296 C295 0.0 . . . . ?
C26 C291 C296 C295 -179.2(18) . . . . ?
C85 C81 C82 C83 0.0 . . . . ?
C8 C81 C82 C83 178(4) . . . . ?
C81 C82 C83 N8 0.0 . . . . ?
C82 C83 N8 C84 0.0 . . . . ?
C83 N8 C84 C85 0.0 . . . . ?
N8 C84 C85 C81 0.0 . . . . ?
C82 C81 C85 C84 0.0 . . . . ?
C8 C81 C85 C84 -178(4) . . . . ?
C42 N41 C41 C411 67.7(3) . . . . ?
C42 N41 C41 C431 -177.6(2) . . . . ?
C42 N41 C41 C421 -58.0(3) . . . . ?
C41 N41 C42 C43 173.9(3) . . . . ?
C44 N42 C43 C42 -166.3(2) . . . . ?
N41 C42 C43 N42 171.4(3) . . . . ?
N41 C41 C411 C412 -151.36(18) . . . . ?
C431 C41 C411 C412 93.3(2) . . . . ?
C421 C41 C411 C412 -26.9(3) . . . . ?
N41 C41 C411 C416 31.6(3) . . . . ?
C431 C41 C411 C416 -83.7(2) . . . . ?
C421 C41 C411 C416 156.11(16) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C41 C411 C412 C413 -177.0(2) . . . . ?
C416 C411 C412 S41 178.14(19) . . . . ?
C41 C411 C412 S41 1.2(2) . . . . ?
C422 S41 C412 C413 -161.22(12) . . . . ?
C422 S41 C412 C411 20.56(18) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
S41 C412 C413 C414 -178.32(17) . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C41 C411 C416 C415 177.1(2) . . . . ?
N41 C41 C421 C422 150.63(18) . . . . ?
C411 C41 C421 C422 28.1(3) . . . . ?
C431 C41 C421 C422 -90.7(2) . . . . ?
N41 C41 C421 C426 -33.6(3) . . . . ?
C411 C41 C421 C426 -156.13(16) . . . . ?
C431 C41 C421 C426 85.1(2) . . . . ?
C426 C421 C422 C423 0.0 . . . . ?
C41 C421 C422 C423 175.7(2) . . . . ?
C426 C421 C422 S41 -179.02(17) . . . . ?
C41 C421 C422 S41 -3.4(2) . . . . ?
C412 S41 C422 C421 -19.33(17) . . . . ?
C412 S41 C422 C423 161.61(12) . . . . ?
C421 C422 C423 C424 0.0 . . . . ?
S41 C422 C423 C424 179.11(16) . . . . ?
C422 C423 C424 C425 0.0 . . . . ?
C423 C424 C425 C426 0.0 . . . . ?
C424 C425 C426 C421 0.0 . . . . ?
C422 C421 C426 C425 0.0 . . . . ?
C41 C421 C426 C425 -175.88(19) . . . . ?
N41 C41 C431 C432 -18.4(3) . . . . ?
C411 C41 C431 C432 97.3(2) . . . . ?
C421 C41 C431 C432 -139.62(16) . . . . ?
N41 C41 C431 C436 163.24(17) . . . . ?
C411 C41 C431 C436 -81.1(2) . . . . ?
C421 C41 C431 C436 42.0(2) . . . . ?
C436 C431 C432 C433 0.0 . . . . ?
C41 C431 C432 C433 -178.4(2) . . . . ?
C431 C432 C433 C434 0.0 . . . . ?
C432 C433 C434 C435 0.0 . . . . ?
C432 C433 C434 Cl41 179.03(17) . . . . ?
C433 C434 C435 C436 0.0 . . . . ?
Cl41 C434 C435 C436 -179.03(17) . . . . ?
C434 C435 C436 C431 0.0 . . . . ?
C432 C431 C436 C435 0.0 . . . . ?
C41 C431 C436 C435 178.4(2) . . . . ?
C65 C61 C62 C63 0.0 . . . . ?
C6 C61 C62 C63 178.9(4) . . . . ?
C61 C62 C63 N6 0.0 . . . . ?
C62 C63 N6 C64 0.0 . . . . ?
C63 N6 C64 C65 0.0 . . . . ?
N6 C64 C65 C61 0.0 . . . . ?
C62 C61 C65 C64 0.0 . . . . ?
C6 C61 C65 C64 -178.8(4) . . . . ?
C46 N43 C45 C491 -83(2) . . . . ?
C46 N43 C45 C471 158.7(17) . . . . ?
C46 N43 C45 C481 38(2) . . . . ?
C45 N43 C46 C47 -178.9(15) . . . . ?
C44 N42 C47 C46 161.7(10) . . . . ?
N43 C46 C47 N42 87.2(17) . . . . ?
N43 C45 C471 C472 -78.8(14) . . . . ?
C491 C45 C471 C472 162.1(10) . . . . ?
C481 C45 C471 C472 41.7(15) . . . . ?
N43 C45 C471 C476 92.9(14) . . . . ?
C491 C45 C471 C476 -26.2(16) . . . . ?
C481 C45 C471 C476 -146.5(10) . . . . ?
C476 C471 C472 C473 0.0 . . . . ?
C45 C471 C472 C473 171.8(14) . . . . ?
C476 C471 C472 S43 -173.8(11) . . . . ?
C45 C471 C472 S43 -2.0(12) . . . . ?
C482 S43 C472 C473 154.4(9) . . . . ?
C482 S43 C472 C471 -31.6(10) . . . . ?
C471 C472 C473 C474 0.0 . . . . ?
S43 C472 C473 C474 174.2(10) . . . . ?
C472 C473 C474 C475 0.0 . . . . ?
C473 C474 C475 C476 0.0 . . . . ?
C474 C475 C476 C471 0.0 . . . . ?
C472 C471 C476 C475 0.0 . . . . ?
C45 C471 C476 C475 -171.7(14) . . . . ?
N43 C45 C481 C482 76.0(16) . . . . ?
C491 C45 C481 C482 -162.7(11) . . . . ?
C471 C45 C481 C482 -41.9(16) . . . . ?
N43 C45 C481 C486 -97.6(15) . . . . ?
C491 C45 C481 C486 23.7(17) . . . . ?
C471 C45 C481 C486 144.5(12) . . . . ?
C486 C481 C482 C483 0.0 . . . . ?
C45 C481 C482 C483 -173.6(15) . . . . ?
C486 C481 C482 S43 176.9(14) . . . . ?
C45 C481 C482 S43 3.2(16) . . . . ?
C472 S43 C482 C481 31.0(13) . . . . ?
C472 S43 C482 C483 -152.0(10) . . . . ?
C481 C482 C483 C484 0.0 . . . . ?
S43 C482 C483 C484 -177.1(14) . . . . ?
C482 C483 C484 C485 0.0 . . . . ?
C483 C484 C485 C486 0.0 . . . . ?
C484 C485 C486 C481 0.0 . . . . ?
C482 C481 C486 C485 0.0 . . . . ?
C45 C481 C486 C485 173.5(16) . . . . ?
N43 C45 C491 C492 -2.8(19) . . . . ?
C471 C45 C491 C492 113.8(14) . . . . ?
C481 C45 C491 C492 -124.3(14) . . . . ?
N43 C45 C491 C496 180.0(13) . . . . ?
C471 C45 C491 C496 -63.4(16) . . . . ?
C481 C45 C491 C496 58.4(16) . . . . ?
C496 C491 C492 C493 0.0 . . . . ?
C45 C491 C492 C493 -177.2(17) . . . . ?
C491 C492 C493 C494 0.0 . . . . ?
C492 C493 C494 C495 0.0 . . . . ?
C492 C493 C494 Cl43 -177.0(16) . . . . ?
C493 C494 C495 C496 0.0 . . . . ?
Cl43 C494 C495 C496 177.1(15) . . . . ?
C494 C495 C496 C491 0.0 . . . . ?
C492 C491 C496 C495 0.0 . . . . ?
C45 C491 C496 C495 177.3(17) . . . . ?
C75 C71 C72 C73 0.0 . . . . ?
C7 C71 C72 C73 180(2) . . . . ?
C71 C72 C73 N7 0.0 . . . . ?
C72 C73 N7 C74 0.0 . . . . ?
C73 N7 C74 C75 0.0 . . . . ?
N7 C74 C75 C71 0.0 . . . . ?
C72 C71 C75 C74 0.0 . . . . ?
C7 C71 C75 C74 -180(2) . . . . ?
