#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:29:35 +0100 (vie 05 de feb de 2021) $
#$Revision: 261754 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/01/7060169.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_7060169
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Obraztsov, Oleg A.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Reversible dissociation of singly-bonded (C60−)2 dimers in
 (MV˙+)2(C60−)2·solvent salt containing paramagnetic
 methyl viologen MV˙+ radical cations
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1163
_journal_page_last               1167
_journal_paper_doi               10.1039/D0NJ05076H
_journal_volume                  45
_journal_year                    2021
_chemical_compound_source        no
_chemical_formula_moiety
'C120, 2(C12 H14 N2), 2.5(C6 H4 Cl2), 0.5(C6 H6)'
_chemical_formula_sum            'C162 H41 Cl5 N4'
_chemical_formula_weight         2220.24
_chemical_melting_point          ?
_chemical_name_systematic
'salt of singly-bonded fullerene (C60-)2 dimer with methylviologen radical cations, dichlorobenzene-benzene solvate'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmsp
_audit_creation_date             2020-10-10
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-10-10 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.039(6)
_cell_angle_beta                 91.161(6)
_cell_angle_gamma                110.473(6)
_cell_formula_units_Z            1
_cell_length_a                   9.8950(6)
_cell_length_b                   14.1098(10)
_cell_length_c                   17.6549(14)
_cell_measurement_reflns_used    2849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.9060
_cell_measurement_theta_min      2.3320
_cell_volume                     2280.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_Laue_measured_fraction_full 0.823
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9678
_diffrn_reflns_point_group_measured_fraction_full 0.823
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         2.200
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             1126
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene/benzene/n-hexane'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1856
_refine_ls_number_reflns         9678
_refine_ls_number_restraints     3558
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1579P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4701
_reflns_number_total             9678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05076h2.cif
_cod_data_source_block           (C60)2-2Viologen-3DCB
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060169.cif.
;
_cod_database_code               7060169
_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   0.892
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C101 C 0.526(4) 0.5499(14) 0.0321(15) 0.0352(11) Uani 0.364(3) 1 d D U P A 1
C102 C 0.5958(15) 0.5394(15) 0.0988(10) 0.036(2) Uani 0.364(3) 1 d D U P A 1
C103 C 0.7599(19) 0.5887(13) 0.1180(9) 0.038(3) Uani 0.364(3) 1 d D U P A 1
C104 C 0.8370(17) 0.6570(12) 0.0646(9) 0.043(3) Uani 0.364(3) 1 d D U P A 1
C105 C 0.7717(16) 0.6832(12) 0.0113(9) 0.036(3) Uani 0.364(3) 1 d D U P A 1
C106 C 0.6031(16) 0.6434(13) -0.0061(10) 0.037(2) Uani 0.364(3) 1 d D U P A 1
C107 C 0.3911(17) 0.5893(12) 0.0604(9) 0.032(2) Uani 0.364(3) 1 d D U P A 1
C108 C 0.5736(15) 0.5374(13) 0.1760(10) 0.041(2) Uani 0.364(3) 1 d D U P A 1
C109 C 0.8098(16) 0.6171(12) 0.1949(9) 0.044(3) Uani 0.364(3) 1 d D U P A 1
C110 C 0.9562(18) 0.7540(13) 0.0985(10) 0.043(3) Uani 0.364(3) 1 d D U P A 1
C111 C 0.8341(15) 0.8007(12) 0.0035(9) 0.046(3) Uani 0.364(3) 1 d D U P A 1
C112 C 0.5304(15) 0.6994(10) -0.0178(8) 0.039(3) Uani 0.364(3) 1 d D U P A 1
C113 C 0.4093(15) 0.6732(11) 0.0209(9) 0.040(3) Uani 0.364(3) 1 d D U P A 1
C114 C 0.3508(18) 0.5796(12) 0.1305(9) 0.038(3) Uani 0.364(3) 1 d D U P A 1
C115 C 0.4247(17) 0.5491(12) 0.1917(9) 0.039(3) Uani 0.364(3) 1 d D U P A 1
C116 C 0.6809(16) 0.5810(12) 0.2343(9) 0.043(3) Uani 0.364(3) 1 d D U P A 1
C117 C 0.9125(14) 0.6972(11) 0.2292(8) 0.048(3) Uani 0.364(3) 1 d D U P A 1
C118 C 0.9988(15) 0.7746(12) 0.1777(8) 0.046(3) Uani 0.364(3) 1 d D U P A 1
C119 C 0.9553(15) 0.8412(11) 0.0601(9) 0.042(3) Uani 0.364(3) 1 d D U P A 1
C120 C 0.7546(16) 0.8559(11) -0.0126(9) 0.050(3) Uani 0.364(3) 1 d D U P A 1
C121 C 0.5969(15) 0.8106(11) -0.0229(8) 0.052(4) Uani 0.364(3) 1 d D U P A 1
C122 C 0.5432(17) 0.8785(11) 0.0104(9) 0.051(3) Uani 0.364(3) 1 d D U P A 1
C123 C 0.3422(14) 0.7427(10) 0.0525(8) 0.039(3) Uani 0.364(3) 1 d D U P A 1
C124 C 0.2933(17) 0.6487(11) 0.1644(9) 0.040(2) Uani 0.364(3) 1 d D U P A 1
C125 C 0.4086(19) 0.6056(13) 0.2583(10) 0.045(3) Uani 0.364(3) 1 d D U P A 1
C126 C 0.6586(16) 0.6302(11) 0.3022(8) 0.048(3) Uani 0.364(3) 1 d D U P A 1
C127 C 0.8960(17) 0.7544(11) 0.3014(9) 0.042(3) Uani 0.364(3) 1 d D U P A 1
C128 C 1.0343(14) 0.8690(12) 0.2170(9) 0.043(3) Uani 0.364(3) 1 d D U P A 1
C129 C 0.9936(15) 0.9354(11) 0.1039(9) 0.046(3) Uani 0.364(3) 1 d D U P A 1
C130 C 0.7939(15) 0.9554(11) 0.0321(8) 0.050(4) Uani 0.364(3) 1 d D U P A 1
C131 C 0.784(3) 1.0363(10) 0.3002(11) 0.0374(14) Uani 0.364(3) 1 d D U P A 1
C132 C 0.7215(17) 1.0611(15) 0.2496(11) 0.042(2) Uani 0.364(3) 1 d D U P A 1
C133 C 0.5536(19) 1.0142(13) 0.2288(9) 0.046(3) Uani 0.364(3) 1 d D U P A 1
C134 C 0.4737(16) 0.9422(12) 0.2804(9) 0.047(3) Uani 0.364(3) 1 d D U P A 1
C135 C 0.5418(17) 0.9197(12) 0.3377(9) 0.040(3) Uani 0.364(3) 1 d D U P A 1
C136 C 0.7161(18) 0.9621(14) 0.3525(11) 0.041(2) Uani 0.364(3) 1 d D U P A 1
C137 C 0.9322(16) 1.0131(12) 0.2870(9) 0.034(2) Uani 0.364(3) 1 d D U P A 1
C138 C 0.7502(15) 1.0681(13) 0.1707(10) 0.045(2) Uani 0.364(3) 1 d D U P A 1
C139 C 0.5033(16) 0.9869(12) 0.1486(9) 0.049(3) Uani 0.364(3) 1 d D U P A 1
C140 C 0.3547(19) 0.8411(13) 0.2479(9) 0.044(3) Uani 0.364(3) 1 d D U P A 1
C141 C 0.4841(16) 0.8070(12) 0.3439(9) 0.047(3) Uani 0.364(3) 1 d D U P A 1
C142 C 0.7855(16) 0.8999(11) 0.3663(9) 0.042(3) Uani 0.364(3) 1 d D U P A 1
C143 C 0.9132(15) 0.9320(11) 0.3305(8) 0.035(3) Uani 0.364(3) 1 d D U P A 1
C144 C 0.9656(17) 1.0299(11) 0.2203(8) 0.039(3) Uani 0.364(3) 1 d D U P A 1
C145 C 0.8864(17) 1.0550(12) 0.1596(9) 0.045(3) Uani 0.364(3) 1 d D U P A 1
C146 C 0.6374(16) 1.0236(12) 0.1109(9) 0.054(3) Uani 0.364(3) 1 d D U P A 1
C147 C 0.4053(14) 0.9077(11) 0.1171(8) 0.052(3) Uani 0.364(3) 1 d D U P A 1
C148 C 0.3198(15) 0.8347(12) 0.1698(8) 0.051(3) Uani 0.364(3) 1 d D U P A 1
C149 C 0.3586(15) 0.7618(11) 0.2880(9) 0.044(3) Uani 0.364(3) 1 d D U P A 1
C150 C 0.5559(15) 0.7493(11) 0.3584(8) 0.050(4) Uani 0.364(3) 1 d D U P A 1
C151 C 0.7212(14) 0.7958(11) 0.3713(8) 0.046(3) Uani 0.364(3) 1 d D U P A 1
C152 C 0.7687(16) 0.7246(11) 0.3378(8) 0.045 Uani 0.364(3) 1 d D U P A 1
C153 C 0.9763(14) 0.8648(10) 0.2965(8) 0.042(3) Uani 0.364(3) 1 d D U P A 1
C154 C 1.0240(16) 0.9629(11) 0.1860(9) 0.043(3) Uani 0.364(3) 1 d D U P A 1
C155 C 0.9133(17) 1.0014(11) 0.0912(9) 0.044(3) Uani 0.364(3) 1 d D U P A 1
C156 C 0.6618(16) 0.9755(11) 0.0472(8) 0.055(4) Uani 0.364(3) 1 d D U P A 1
C157 C 0.4190(17) 0.8518(11) 0.0492(9) 0.049(3) Uani 0.364(3) 1 d D U P A 1
C158 C 0.2849(14) 0.7351(11) 0.1302(9) 0.042(3) Uani 0.364(3) 1 d D U P A 1
C159 C 0.3290(15) 0.6692(11) 0.2456(9) 0.043(3) Uani 0.364(3) 1 d D U P A 1
C160 C 0.5171(15) 0.6440(11) 0.3148(8) 0.045(3) Uani 0.364(3) 1 d D U P A 1
C201 C 0.529(3) 0.5543(14) 0.0289(14) 0.0352(11) Uani 0.317(3) 1 d D U P B 3
C202 C 0.6128(18) 0.6380(13) -0.0050(11) 0.037(3) Uani 0.317(3) 1 d D U P B 3
C203 C 0.5595(16) 0.7235(13) -0.0217(11) 0.037(3) Uani 0.317(3) 1 d D U P B 3
C204 C 0.4191(16) 0.7164(12) 0.0083(9) 0.041(4) Uani 0.317(3) 1 d D U P B 3
C205 C 0.3531(17) 0.6512(12) 0.0524(9) 0.037(3) Uani 0.317(3) 1 d D U P B 3
C206 C 0.4097(18) 0.5685(12) 0.0778(9) 0.033(3) Uani 0.317(3) 1 d D U P B 3
C207 C 0.6325(16) 0.5479(13) 0.1030(9) 0.039(3) Uani 0.317(3) 1 d D U P B 3
C208 C 0.7554(17) 0.7040(12) -0.0024(9) 0.037(3) Uani 0.317(3) 1 d D U P B 3
C209 C 0.6621(16) 0.8211(12) -0.0191(9) 0.045(4) Uani 0.317(3) 1 d D U P B 3
C210 C 0.4024(17) 0.8143(13) 0.0430(10) 0.049(3) Uani 0.317(3) 1 d D U P B 3
C211 C 0.2880(17) 0.6963(12) 0.1236(9) 0.041(3) Uani 0.317(3) 1 d D U P B 3
C212 C 0.4125(15) 0.5488(11) 0.1459(9) 0.034(3) Uani 0.317(3) 1 d D U P B 3
C213 C 0.5401(15) 0.5390(13) 0.1639(8) 0.040(3) Uani 0.317(3) 1 d D U P B 3
C214 C 0.7730(17) 0.5989(13) 0.1059(9) 0.038(3) Uani 0.317(3) 1 d D U P B 3
C215 C 0.8490(18) 0.6733(12) 0.0553(9) 0.044(3) Uani 0.317(3) 1 d D U P B 3
C216 C 0.7964(16) 0.8066(12) -0.0063(9) 0.045(3) Uani 0.317(3) 1 d D U P B 3
C217 C 0.6571(15) 0.9094(11) 0.0078(8) 0.048(3) Uani 0.317(3) 1 d D U P B 3
C218 C 0.5138(16) 0.9095(12) 0.0418(9) 0.051(3) Uani 0.317(3) 1 d D U P B 3
C219 C 0.3200(15) 0.8009(12) 0.1128(9) 0.045(3) Uani 0.317(3) 1 d D U P B 3
C220 C 0.2864(16) 0.6698(11) 0.1936(9) 0.041(3) Uani 0.317(3) 1 d D U P B 3
C221 C 0.3509(15) 0.5959(10) 0.2107(9) 0.038(3) Uani 0.317(3) 1 d D U P B 3
C222 C 0.4196(17) 0.6286(11) 0.2800(9) 0.042(3) Uani 0.317(3) 1 d D U P B 3
C223 C 0.6116(16) 0.5661(10) 0.2389(8) 0.042(3) Uani 0.317(3) 1 d D U P B 3
C224 C 0.8441(16) 0.6313(12) 0.1774(9) 0.041(3) Uani 0.317(3) 1 d D U P B 3
C225 C 0.9592(19) 0.7471(13) 0.1019(10) 0.045(3) Uani 0.317(3) 1 d D U P B 3
C226 C 0.9131(15) 0.8776(11) 0.0365(8) 0.041(4) Uani 0.317(3) 1 d D U P B 3
C227 C 0.7768(16) 0.9884(12) 0.0549(9) 0.049(3) Uani 0.317(3) 1 d D U P B 3
C228 C 0.5458(17) 0.9843(12) 0.1019(9) 0.049(3) Uani 0.317(3) 1 d D U P B 3
C229 C 0.3585(16) 0.8810(12) 0.1717(8) 0.047(3) Uani 0.317(3) 1 d D U P B 3
C230 C 0.3248(15) 0.7524(11) 0.2562(9) 0.042(4) Uani 0.317(3) 1 d D U P B 3
C231 C 0.772(3) 1.0271(12) 0.3117(12) 0.0374(14) Uani 0.317(3) 1 d D U P B 3
C232 C 0.7092(19) 0.9654(14) 0.3536(11) 0.040(3) Uani 0.317(3) 1 d D U P B 3
C233 C 0.7610(17) 0.8776(13) 0.3733(10) 0.046(3) Uani 0.317(3) 1 d D U P B 3
C234 C 0.9005(16) 0.8812(12) 0.3415(9) 0.048(4) Uani 0.317(3) 1 d D U P B 3
C235 C 0.9711(17) 0.9521(12) 0.2992(9) 0.040(3) Uani 0.317(3) 1 d D U P B 3
C236 C 0.907(2) 1.0349(13) 0.2740(10) 0.038(2) Uani 0.317(3) 1 d D U P B 3
C237 C 0.6845(16) 1.0567(12) 0.2450(9) 0.045(3) Uani 0.317(3) 1 d D U P B 3
C238 C 0.5597(18) 0.9012(13) 0.3526(9) 0.037(3) Uani 0.317(3) 1 d D U P B 3
C239 C 0.6527(16) 0.7770(11) 0.3719(9) 0.049(4) Uani 0.317(3) 1 d D U P B 3
C240 C 0.9202(17) 0.7835(13) 0.3035(10) 0.051(3) Uani 0.317(3) 1 d D U P B 3
C241 C 1.0307(18) 0.9084(12) 0.2302(9) 0.046(3) Uani 0.317(3) 1 d D U P B 3
C242 C 0.9105(16) 1.0537(11) 0.2021(10) 0.039(3) Uani 0.317(3) 1 d D U P B 3
C243 C 0.7837(15) 1.0702(12) 0.1863(8) 0.044(3) Uani 0.317(3) 1 d D U P B 3
C244 C 0.5516(16) 1.0088(12) 0.2497(9) 0.044(3) Uani 0.317(3) 1 d D U P B 3
C245 C 0.4799(17) 0.9317(12) 0.2980(9) 0.045(3) Uani 0.317(3) 1 d D U P B 3
C246 C 0.5188(16) 0.7950(12) 0.3577(9) 0.041(3) Uani 0.317(3) 1 d D U P B 3
C247 C 0.6601(15) 0.6932(11) 0.3439(8) 0.047(3) Uani 0.317(3) 1 d D U P B 3
C248 C 0.8042(16) 0.6958(12) 0.3131(9) 0.050(4) Uani 0.317(3) 1 d D U P B 3
C249 C 1.0022(15) 0.8016(12) 0.2387(9) 0.046(3) Uani 0.317(3) 1 d D U P B 3
C250 C 1.0333(15) 0.9300(11) 0.1610(9) 0.039(3) Uani 0.317(3) 1 d D U P B 3
C251 C 0.9695(15) 1.0093(10) 0.1420(9) 0.044(3) Uani 0.317(3) 1 d D U P B 3
C252 C 0.9041(16) 0.9733(11) 0.0722(9) 0.042(3) Uani 0.317(3) 1 d D U P B 3
C253 C 0.7094(16) 1.0401(10) 0.1146(8) 0.047(3) Uani 0.317(3) 1 d D U P B 3
C254 C 0.4790(16) 0.9770(12) 0.1797(9) 0.045(4) Uani 0.317(3) 1 d D U P B 3
C255 C 0.3612(17) 0.8605(12) 0.2501(9) 0.043(3) Uani 0.317(3) 1 d D U P B 3
C256 C 0.4081(15) 0.7290(11) 0.3149(9) 0.046(3) Uani 0.317(3) 1 d D U P B 3
C257 C 0.5489(17) 0.6177(12) 0.2986(9) 0.048(3) Uani 0.317(3) 1 d D U P B 3
C258 C 0.7725(16) 0.6194(11) 0.2488(8) 0.043(3) Uani 0.317(3) 1 d D U P B 3
C259 C 0.9619(16) 0.7262(12) 0.1781(8) 0.041(3) Uani 0.317(3) 1 d D U P B 3
C260 C 0.9975(15) 0.8470(11) 0.0935(9) 0.043(3) Uani 0.317(3) 1 d D U P B 3
C301 C 0.526(3) 0.5508(14) 0.0301(15) 0.0352(11) Uani 0.319(3) 1 d D U P C 2
C302 C 0.4134(19) 0.5879(14) 0.0453(9) 0.034(3) Uani 0.319(3) 1 d D U P C 2
C303 C 0.3433(19) 0.5863(13) 0.1221(10) 0.038(3) Uani 0.319(3) 1 d D U P C 2
C304 C 0.4139(18) 0.5525(13) 0.1817(9) 0.040(3) Uani 0.319(3) 1 d D U P C 2
C305 C 0.5346(15) 0.5367(13) 0.1737(9) 0.042(3) Uani 0.319(3) 1 d D U P C 2
C306 C 0.6193(17) 0.5472(13) 0.0992(9) 0.036(3) Uani 0.319(3) 1 d D U P C 2
C307 C 0.6581(16) 0.6441(12) -0.0026(10) 0.033(3) Uani 0.319(3) 1 d D U P C 2
C308 C 0.3725(17) 0.6687(13) 0.0311(9) 0.038(3) Uani 0.319(3) 1 d D U P C 2
C309 C 0.2893(17) 0.6634(12) 0.1459(8) 0.040(3) Uani 0.319(3) 1 d D U P C 2
C310 C 0.4292(19) 0.6081(13) 0.2617(10) 0.044(3) Uani 0.319(3) 1 d D U P C 2
C311 C 0.6487(16) 0.5820(13) 0.2454(9) 0.042(3) Uani 0.319(3) 1 d D U P C 2
C312 C 0.7553(17) 0.5926(12) 0.0982(8) 0.036(3) Uani 0.319(3) 1 d D U P C 2
C313 C 0.7830(15) 0.6515(11) 0.0420(9) 0.040(4) Uani 0.319(3) 1 d D U P C 2
C314 C 0.6255(15) 0.7188(12) -0.0260(10) 0.042(4) Uani 0.319(3) 1 d D U P C 2
C315 C 0.4873(15) 0.7370(12) -0.0172(9) 0.040(3) Uani 0.319(3) 1 d D U P C 2
C316 C 0.3092(16) 0.7192(11) 0.0828(9) 0.038(3) Uani 0.319(3) 1 d D U P C 2
C317 C 0.2944(14) 0.7141(11) 0.2131(8) 0.042(3) Uani 0.319(3) 1 d D U P C 2
C318 C 0.3687(15) 0.6848(11) 0.2796(9) 0.042(4) Uani 0.319(3) 1 d D U P C 2
C319 C 0.5721(16) 0.6244(11) 0.3009(8) 0.044(3) Uani 0.319(3) 1 d D U P C 2
C320 C 0.7919(17) 0.6245(12) 0.2421(8) 0.041(3) Uani 0.319(3) 1 d D U P C 2
C321 C 0.8562(15) 0.6352(12) 0.1685(8) 0.041(3) Uani 0.319(3) 1 d D U P C 2
C322 C 0.9617(16) 0.7258(12) 0.1758(9) 0.038(3) Uani 0.319(3) 1 d D U P C 2
C323 C 0.9020(13) 0.7455(10) 0.0454(8) 0.044(3) Uani 0.319(3) 1 d D U P C 2
C324 C 0.7352(16) 0.8120(11) -0.0194(9) 0.043(3) Uani 0.319(3) 1 d D U P C 2
C325 C 0.5264(17) 0.8415(12) -0.0039(10) 0.043(3) Uani 0.319(3) 1 d D U P C 2
C326 C 0.3423(15) 0.8223(12) 0.0907(8) 0.041(3) Uani 0.319(3) 1 d D U P C 2
C327 C 0.3308(17) 0.8246(12) 0.2262(9) 0.046(3) Uani 0.319(3) 1 d D U P C 2
C328 C 0.4389(15) 0.7700(11) 0.3288(8) 0.046(3) Uani 0.319(3) 1 d D U P C 2
C329 C 0.6368(16) 0.7131(11) 0.3507(8) 0.047(3) Uani 0.319(3) 1 d D U P C 2
C330 C 0.8621(16) 0.7169(11) 0.2944(8) 0.040(3) Uani 0.319(3) 1 d D U P C 2
C331 C 0.786(3) 1.0307(13) 0.3054(13) 0.0374(14) Uani 0.319(3) 1 d D U P C 2
C332 C 0.901(2) 1.0160(14) 0.2979(10) 0.035(2) Uani 0.319(3) 1 d D U P C 2
C333 C 0.9780(18) 1.0184(13) 0.2207(10) 0.039(3) Uani 0.319(3) 1 d D U P C 2
C334 C 0.9060(17) 1.0492(13) 0.1588(9) 0.043(3) Uani 0.319(3) 1 d D U P C 2
C335 C 0.7853(16) 1.0703(13) 0.1690(10) 0.045(2) Uani 0.319(3) 1 d D U P C 2
C336 C 0.7014(19) 1.0568(14) 0.2467(10) 0.043(3) Uani 0.319(3) 1 d D U P C 2
C337 C 0.6550(16) 0.9579(12) 0.3485(9) 0.038(3) Uani 0.319(3) 1 d D U P C 2
C338 C 0.9445(17) 0.9343(13) 0.3164(9) 0.035(2) Uani 0.319(3) 1 d D U P C 2
C339 C 1.0362(17) 0.9390(12) 0.1974(9) 0.039(3) Uani 0.319(3) 1 d D U P C 2
C340 C 0.8840(18) 0.9922(13) 0.0769(10) 0.043(3) Uani 0.319(3) 1 d D U P C 2
C341 C 0.6750(16) 1.0251(13) 0.1010(9) 0.049(3) Uani 0.319(3) 1 d D U P C 2
C342 C 0.5584(18) 1.0110(13) 0.2439(8) 0.045(3) Uani 0.319(3) 1 d D U P C 2
C343 C 0.5313(16) 0.9565(11) 0.3047(8) 0.044(3) Uani 0.319(3) 1 d D U P C 2
C344 C 0.6995(15) 0.8929(11) 0.3723(9) 0.041(3) Uani 0.319(3) 1 d D U P C 2
C345 C 0.8343(15) 0.8736(12) 0.3594(9) 0.035(3) Uani 0.319(3) 1 d D U P C 2
C346 C 1.0119(15) 0.8836(11) 0.2625(9) 0.032(3) Uani 0.319(3) 1 d D U P C 2
C347 C 1.0269(14) 0.8900(11) 0.1321(8) 0.044(3) Uani 0.319(3) 1 d D U P C 2
C348 C 0.9568(16) 0.9230(11) 0.0677(9) 0.043(4) Uani 0.319(3) 1 d D U P C 2
C349 C 0.7482(17) 0.9815(11) 0.0421(9) 0.047(3) Uani 0.319(3) 1 d D U P C 2
C350 C 0.5356(17) 0.9817(12) 0.1008(8) 0.049(3) Uani 0.319(3) 1 d D U P C 2
C351 C 0.4651(16) 0.9719(12) 0.1773(8) 0.043(3) Uani 0.319(3) 1 d D U P C 2
C352 C 0.3600(16) 0.8809(12) 0.1664(8) 0.044(3) Uani 0.319(3) 1 d D U P C 2
C353 C 0.4202(13) 0.8628(10) 0.3010(8) 0.042(3) Uani 0.319(3) 1 d D U P C 2
C354 C 0.5923(15) 0.8005(11) 0.3670(8) 0.039(4) Uani 0.319(3) 1 d D U P C 2
C355 C 0.7923(16) 0.7658(12) 0.3512(9) 0.039(3) Uani 0.319(3) 1 d D U P C 2
C356 C 0.9757(15) 0.7846(12) 0.2555(8) 0.038(3) Uani 0.319(3) 1 d D U P C 2
C357 C 0.9910(16) 0.7855(11) 0.1183(9) 0.044(3) Uani 0.319(3) 1 d D U P C 2
C358 C 0.8795(15) 0.8341(11) 0.0165(8) 0.042(3) Uani 0.319(3) 1 d D U P C 2
C359 C 0.6782(16) 0.8926(11) -0.0042(8) 0.047(3) Uani 0.319(3) 1 d D U P C 2
C360 C 0.4565(16) 0.8866(12) 0.0461(8) 0.048(3) Uani 0.319(3) 1 d D U P C 2
C1 C 0.1203(6) 0.7201(4) 0.6442(4) 0.0358(13) Uani 1 1 d . U . . .
C2 C 0.1006(6) 0.6837(4) 0.7148(4) 0.0366(13) Uani 1 1 d . U . . .
C3 C 0.0104(6) 0.7377(5) 0.6004(5) 0.0419(17) Uani 1 1 d . U . . .
H3 H -0.0848 0.7184 0.6171 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0382(7) 0.7809(6) 0.5356(5) 0.0449(18) Uani 1 1 d . U . . .
H4 H -0.0376 0.7919 0.5085 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2573(6) 0.7477(5) 0.6098(5) 0.0382(16) Uani 1 1 d . U . . .
H5 H 0.3354 0.7358 0.6338 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2780(7) 0.7886(6) 0.5467(5) 0.0426(17) Uani 1 1 d . U . . .
H6 H 0.3702 0.8048 0.5264 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0315(7) 0.6640(6) 0.7500(6) 0.049(2) Uani 1 1 d . U . . .
H7 H -0.1099 0.6741 0.7247 0.059 Uiso 1 1 calc R U . . .
C8 C -0.0488(7) 0.6314(6) 0.8186(6) 0.0453(18) Uani 1 1 d . U . . .
H8 H -0.1376 0.6223 0.8415 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2102(6) 0.6649(5) 0.7580(5) 0.0394(16) Uani 1 1 d . U . . .
H9 H 0.3023 0.6775 0.7381 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1883(6) 0.6304(5) 0.8252(5) 0.0403(17) Uani 1 1 d . U . . .
H10 H 0.2647 0.6194 0.8517 0.048 Uiso 1 1 calc R U . . .
N11 N 0.1705(6) 0.8086(5) 0.5090(4) 0.0481(14) Uani 1 1 d . U . . .
N12 N 0.0585(5) 0.6108(4) 0.8562(4) 0.0411(12) Uani 1 1 d . U . . .
C13 C 0.2001(9) 0.8568(8) 0.4407(6) 0.076(3) Uani 1 1 d . U . . .
H13A H 0.3014 0.8706 0.4299 0.114 Uiso 1 1 calc R U . . .
H13B H 0.1820 0.9213 0.4489 0.114 Uiso 1 1 calc R U . . .
H13C H 0.1368 0.8109 0.3971 0.114 Uiso 1 1 calc R U . . .
C14 C 0.0335(7) 0.5718(6) 0.9290(5) 0.0559(18) Uani 1 1 d . U . . .
H14A H -0.0656 0.5627 0.9420 0.084 Uiso 1 1 calc R U . . .
H14B H 0.1020 0.6207 0.9694 0.084 Uiso 1 1 calc R U . . .
H14C H 0.0473 0.5058 0.9243 0.084 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3013(2) 0.12590(19) 0.43824(15) 0.0516(7) Uani 0.75 1 d D U P D 1
Cl2 Cl 0.4064(4) 0.3671(2) 0.46116(19) 0.0784(10) Uani 0.75 1 d D U P D 1
C1S C 0.3370(6) 0.1907(4) 0.3606(2) 0.0296(14) Uani 0.75 1 d DG U P D 1
C2S C 0.3833(6) 0.2970(4) 0.3713(2) 0.0376(14) Uani 0.75 1 d DG U P D 1
C3S C 0.4117(6) 0.3484(3) 0.3084(3) 0.0433(17) Uani 0.75 1 d DG U P D 1
H3S H 0.4433 0.4211 0.3157 0.052 Uiso 0.75 1 calc R U P D 1
C4S C 0.3939(6) 0.2935(4) 0.2348(3) 0.0371(16) Uani 0.75 1 d DG U P D 1
H4S H 0.4133 0.3286 0.1919 0.045 Uiso 0.75 1 calc R U P D 1
C5S C 0.3477(5) 0.1872(4) 0.2241(2) 0.0282(14) Uani 0.75 1 d DG U P D 1
H5S H 0.3355 0.1497 0.1738 0.034 Uiso 0.75 1 calc R U P D 1
C6S C 0.3192(6) 0.1358(3) 0.2870(3) 0.0326(15) Uani 0.75 1 d DG U P D 1
H6S H 0.2876 0.0631 0.2797 0.039 Uiso 0.75 1 calc R U P D 1
C11S C 0.362(2) 0.2367(12) 0.2930(8) 0.036(3) Uiso 0.25 1 d G U P E 2
H11S H 0.3503 0.2122 0.2395 0.043 Uiso 0.25 1 calc R U P E 2
C12S C 0.329(2) 0.1679(9) 0.3450(11) 0.035(4) Uiso 0.25 1 d G U P E 2
H12S H 0.2957 0.0963 0.3270 0.043 Uiso 0.25 1 calc R U P E 2
C13S C 0.346(2) 0.2038(13) 0.4233(10) 0.043(4) Uiso 0.25 1 d G U P E 2
H13S H 0.3239 0.1568 0.4589 0.052 Uiso 0.25 1 calc R U P E 2
C14S C 0.395(2) 0.3085(14) 0.4497(8) 0.051(5) Uiso 0.25 1 d G U P E 2
H14S H 0.4067 0.3331 0.5032 0.061 Uiso 0.25 1 calc R U P E 2
C15S C 0.428(2) 0.3774(10) 0.3977(11) 0.048(4) Uiso 0.25 1 d G U P E 2
H15S H 0.4613 0.4489 0.4157 0.057 Uiso 0.25 1 calc R U P E 2
C16S C 0.411(2) 0.3415(11) 0.3193(10) 0.039(4) Uiso 0.25 1 d G U P E 2
H16S H 0.4331 0.3885 0.2838 0.047 Uiso 0.25 1 calc R U P E 2
Cl5 Cl 0.8284(7) 0.5268(5) 0.4199(4) 0.100(2) Uani 0.5 1 d D U P F -1
Cl6 Cl 1.1627(7) 0.5550(7) 0.4089(4) 0.152(3) Uani 0.5 1 d D U P F -1
C21S C 0.9256(12) 0.501(2) 0.4916(8) 0.075(3) Uani 0.5 1 d DG U P F -1
C22S C 1.0721(12) 0.517(2) 0.4877(8) 0.084(3) Uani 0.5 1 d DG U P F -1
C23S C 1.1470(11) 0.4942(14) 0.5456(7) 0.108(4) Uani 0.5 1 d DG U P F -1
H23S H 1.2471 0.5056 0.5429 0.130 Uiso 0.5 1 calc R U P F -1
C24S C 1.0754(14) 0.4544(12) 0.6073(6) 0.108(5) Uani 0.5 1 d DG U P F -1
H24S H 1.1265 0.4385 0.6469 0.129 Uiso 0.5 1 calc R U P F -1
C25S C 0.9289(14) 0.4378(13) 0.6113(6) 0.098(4) Uani 0.5 1 d DG U P F -1
H25S H 0.8799 0.4106 0.6535 0.118 Uiso 0.5 1 calc R U P F -1
C26S C 0.8540(11) 0.4610(14) 0.5534(6) 0.076(4) Uani 0.5 1 d DG U P F -1
H26S H 0.7539 0.4497 0.5561 0.091 Uiso 0.5 1 calc R U P F -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C102 C101 C106 117.1(18) . . ?
C102 C101 C101 114(3) . 2_665 ?
C106 C101 C101 109(3) . 2_665 ?
C102 C101 C107 106.6(18) . . ?
C106 C101 C107 95.0(16) . . ?
C101 C101 C107 113(3) 2_665 . ?
C108 C102 C101 139.1(18) . . ?
C108 C102 C103 90.5(12) . . ?
C101 C102 C103 123.2(19) . . ?
C109 C103 C104 117.1(14) . . ?
C109 C103 C102 117.8(13) . . ?
C104 C103 C102 114.3(13) . . ?
C105 C104 C103 123.3(14) . . ?
C105 C104 C110 104.4(14) . . ?
C103 C104 C110 117.2(13) . . ?
C104 C105 C106 124.5(14) . . ?
C104 C105 C111 115.2(13) . . ?
C106 C105 C111 108.1(11) . . ?
C112 C106 C101 116.2(17) . . ?
C112 C106 C105 124.9(14) . . ?
C101 C106 C105 112.1(16) . . ?
C114 C107 C113 128.0(14) . . ?
C114 C107 C101 118.1(16) . . ?
C113 C107 C101 103.1(15) . . ?
C116 C108 C102 124.2(13) . . ?
C116 C108 C115 116.1(13) . . ?
C102 C108 C115 108.9(12) . . ?
C117 C109 C103 130.3(14) . . ?
C117 C109 C116 116.8(13) . . ?
C103 C109 C116 103.4(13) . . ?
C118 C110 C119 117.9(14) . . ?
C118 C110 C104 120.8(14) . . ?
C119 C110 C104 111.2(13) . . ?
C120 C111 C119 121.8(14) . . ?
C120 C111 C105 125.1(13) . . ?
C119 C111 C105 102.8(11) . . ?
C106 C112 C113 109.8(14) . . ?
C106 C112 C121 123.8(13) . . ?
C113 C112 C121 115.0(13) . . ?
C112 C113 C107 114.0(13) . . ?
C112 C113 C123 124.6(13) . . ?
C107 C113 C123 115.2(12) . . ?
C107 C114 C124 116.5(13) . . ?
C107 C114 C115 126.5(15) . . ?
C124 C114 C115 108.1(13) . . ?
C125 C115 C114 104.8(12) . . ?
C125 C115 C108 120.5(14) . . ?
C114 C115 C108 118.1(13) . . ?
C126 C116 C108 122.1(13) . . ?
C126 C116 C109 123.8(14) . . ?
C108 C116 C109 103.7(12) . . ?
C109 C117 C127 122.3(13) . . ?
C109 C117 C118 116.4(12) . . ?
C127 C117 C118 108.4(11) . . ?
C128 C118 C110 121.0(15) . . ?
C128 C118 C117 108.3(12) . . ?
C110 C118 C117 118.2(13) . . ?
C129 C119 C111 123.4(14) . . ?
C129 C119 C110 117.8(13) . . ?
C111 C119 C110 106.3(12) . . ?
C111 C120 C130 115.7(13) . . ?
C111 C120 C121 121.2(13) . . ?
C130 C120 C121 108.5(12) . . ?
C122 C121 C120 108.3(13) . . ?
C122 C121 C112 121.9(13) . . ?
C120 C121 C112 116.7(12) . . ?
C121 C122 C157 123.1(13) . . ?
C121 C122 C156 111.2(13) . . ?
C157 C122 C156 114.6(13) . . ?
C113 C123 C157 116.9(12) . . ?
C113 C123 C158 119.5(12) . . ?
C157 C123 C158 107.4(11) . . ?
C114 C124 C159 109.9(13) . . ?
C114 C124 C158 124.1(13) . . ?
C159 C124 C158 115.5(13) . . ?
C160 C125 C115 120.4(15) . . ?
C160 C125 C159 116.5(14) . . ?
C115 C125 C159 112.3(13) . . ?
C116 C126 C152 119.5(13) . . ?
C116 C126 C160 120.9(13) . . ?
C152 C126 C160 106.0(12) . . ?
C152 C127 C117 121.6(13) . . ?
C152 C127 C153 121.0(13) . . ?
C117 C127 C153 105.8(12) . . ?
C118 C128 C153 110.4(13) . . ?
C118 C128 C154 126.2(13) . . ?
C153 C128 C154 109.7(11) . . ?
C119 C129 C154 128.8(13) . . ?
C119 C129 C155 119.1(13) . . ?
C154 C129 C155 99.5(12) . . ?
C120 C130 C156 107.9(12) . . ?
C120 C130 C155 125.8(13) . . ?
C156 C130 C155 116.5(13) . . ?
C132 C131 C136 127(2) . . ?
C132 C131 C137 122(2) . . ?
C136 C131 C137 99.9(16) . . ?
C131 C132 C138 131.0(19) . . ?
C131 C132 C133 124(2) . . ?
C138 C132 C133 91.8(12) . . ?
C139 C133 C134 116.4(14) . . ?
C139 C133 C132 117.8(13) . . ?
C134 C133 C132 113.5(13) . . ?
C135 C134 C133 121.9(14) . . ?
C135 C134 C140 104.4(13) . . ?
C133 C134 C140 120.7(13) . . ?
C134 C135 C141 112.8(14) . . ?
C134 C135 C136 122.9(14) . . ?
C141 C135 C136 108.6(12) . . ?
C142 C136 C131 116.2(17) . . ?
C142 C136 C135 121.0(15) . . ?
C131 C136 C135 110.3(16) . . ?
C144 C137 C143 136.8(15) . . ?
C144 C137 C131 106.7(14) . . ?
C143 C137 C131 101.4(12) . . ?
C146 C138 C145 118.6(14) . . ?
C146 C138 C132 121.1(13) . . ?
C145 C138 C132 107.3(13) . . ?
C147 C139 C133 127.4(15) . . ?
C147 C139 C146 118.4(14) . . ?
C133 C139 C146 102.3(12) . . ?
C148 C140 C149 128.2(14) . . ?
C148 C140 C134 112.0(13) . . ?
C149 C140 C134 110.9(13) . . ?
C150 C141 C149 117.6(14) . . ?
C150 C141 C135 128.5(14) . . ?
C149 C141 C135 105.1(12) . . ?
C136 C142 C143 105.9(14) . . ?
C136 C142 C151 126.0(14) . . ?
C143 C142 C151 118.4(14) . . ?
C142 C143 C153 122.8(13) . . ?
C142 C143 C137 116.4(13) . . ?
C153 C143 C137 110.4(12) . . ?
C137 C144 C154 111.5(13) . . ?
C137 C144 C145 130.1(15) . . ?
C154 C144 C145 106.9(13) . . ?
C155 C145 C138 122.4(14) . . ?
C155 C145 C144 104.2(12) . . ?
C138 C145 C144 122.1(14) . . ?
C156 C146 C138 119.4(13) . . ?
C156 C146 C139 123.2(15) . . ?
C138 C146 C139 106.2(12) . . ?
C139 C147 C157 123.0(14) . . ?
C139 C147 C148 116.5(13) . . ?
C157 C147 C148 109.3(12) . . ?
C140 C148 C158 112.1(14) . . ?
C140 C148 C147 126.0(13) . . ?
C158 C148 C147 107.0(12) . . ?
C159 C149 C140 116.2(14) . . ?
C159 C149 C141 121.6(14) . . ?
C140 C149 C141 106.4(13) . . ?
C141 C150 C160 120.4(13) . . ?
C141 C150 C151 119.5(13) . . ?
C160 C150 C151 107.7(12) . . ?
C152 C151 C142 123.6(13) . . ?
C152 C151 C150 105.6(12) . . ?
C142 C151 C150 116.5(13) . . ?
C151 C152 C127 119.0(13) . . ?
C151 C152 C126 115.7(13) . . ?
C127 C152 C126 115.6(13) . . ?
C143 C153 C127 115.0(12) . . ?
C143 C153 C128 123.5(12) . . ?
C127 C153 C128 107.0(11) . . ?
C144 C154 C129 115.4(13) . . ?
C144 C154 C128 126.5(13) . . ?
C129 C154 C128 107.5(12) . . ?
C145 C155 C129 113.6(12) . . ?
C145 C155 C130 117.1(13) . . ?
C129 C155 C130 114.1(13) . . ?
C146 C156 C130 125.7(14) . . ?
C146 C156 C122 117.7(13) . . ?
C130 C156 C122 104.0(12) . . ?
C147 C157 C122 122.9(14) . . ?
C147 C157 C123 108.3(12) . . ?
C122 C157 C123 118.1(13) . . ?
C148 C158 C124 124.5(13) . . ?
C148 C158 C123 107.9(12) . . ?
C124 C158 C123 114.9(12) . . ?
C149 C159 C125 121.7(14) . . ?
C149 C159 C124 123.3(14) . . ?
C125 C159 C124 104.8(12) . . ?
C125 C160 C150 121.8(14) . . ?
C125 C160 C126 119.7(14) . . ?
C150 C160 C126 105.0(11) . . ?
C202 C201 C206 117.2(18) . . ?
C202 C201 C201 114(3) . 2_665 ?
C206 C201 C201 111(3) . 2_665 ?
C202 C201 C207 106.6(18) . . ?
C206 C201 C207 95.0(16) . . ?
C201 C201 C207 111(3) 2_665 . ?
C208 C202 C201 139.1(18) . . ?
C208 C202 C203 90.5(12) . . ?
C201 C202 C203 123.2(19) . . ?
C209 C203 C204 117.1(14) . . ?
C209 C203 C202 117.7(13) . . ?
C204 C203 C202 114.2(13) . . ?
C205 C204 C203 123.4(14) . . ?
C205 C204 C210 104.5(14) . . ?
C203 C204 C210 117.1(13) . . ?
C204 C205 C206 124.5(14) . . ?
C204 C205 C211 115.2(13) . . ?
C206 C205 C211 108.1(11) . . ?
C212 C206 C201 116.2(17) . . ?
C212 C206 C205 124.8(14) . . ?
C201 C206 C205 112.1(16) . . ?
C214 C207 C213 128.0(14) . . ?
C214 C207 C201 118.1(16) . . ?
C213 C207 C201 103.1(15) . . ?
C216 C208 C202 124.2(13) . . ?
C216 C208 C215 116.1(14) . . ?
C202 C208 C215 108.9(12) . . ?
C217 C209 C203 130.3(14) . . ?
C217 C209 C216 116.9(13) . . ?
C203 C209 C216 103.4(13) . . ?
C218 C210 C219 117.9(14) . . ?
C218 C210 C204 120.8(14) . . ?
C219 C210 C204 111.2(13) . . ?
C220 C211 C219 121.8(14) . . ?
C220 C211 C205 125.2(13) . . ?
C219 C211 C205 102.8(11) . . ?
C206 C212 C213 109.8(14) . . ?
C206 C212 C221 123.8(13) . . ?
C213 C212 C221 115.0(13) . . ?
C212 C213 C207 114.0(13) . . ?
C212 C213 C223 124.7(13) . . ?
C207 C213 C223 115.2(12) . . ?
C207 C214 C224 116.5(13) . . ?
C207 C214 C215 126.4(15) . . ?
C224 C214 C215 108.1(13) . . ?
C225 C215 C214 104.8(12) . . ?
C225 C215 C208 120.5(14) . . ?
C214 C215 C208 118.2(13) . . ?
C226 C216 C208 122.0(13) . . ?
C226 C216 C209 123.8(14) . . ?
C208 C216 C209 103.7(12) . . ?
C209 C217 C227 122.3(13) . . ?
C209 C217 C218 116.3(12) . . ?
C227 C217 C218 108.4(11) . . ?
C228 C218 C210 121.0(15) . . ?
C228 C218 C217 108.3(12) . . ?
C210 C218 C217 118.1(13) . . ?
C229 C219 C211 123.3(14) . . ?
C229 C219 C210 117.8(13) . . ?
C211 C219 C210 106.3(12) . . ?
C211 C220 C230 115.7(13) . . ?
C211 C220 C221 121.1(13) . . ?
C230 C220 C221 108.6(12) . . ?
C222 C221 C220 108.2(12) . . ?
C222 C221 C212 121.9(13) . . ?
C220 C221 C212 116.7(12) . . ?
C221 C222 C257 123.1(13) . . ?
C221 C222 C256 111.2(13) . . ?
C257 C222 C256 114.7(13) . . ?
C213 C223 C257 116.9(12) . . ?
C213 C223 C258 119.5(12) . . ?
C257 C223 C258 107.4(11) . . ?
C214 C224 C259 109.9(13) . . ?
C214 C224 C258 124.0(13) . . ?
C259 C224 C258 115.5(13) . . ?
C260 C225 C215 120.4(15) . . ?
C260 C225 C259 116.5(14) . . ?
C215 C225 C259 112.4(13) . . ?
C216 C226 C252 119.5(13) . . ?
C216 C226 C260 120.9(13) . . ?
C252 C226 C260 105.9(12) . . ?
C252 C227 C217 121.6(13) . . ?
C252 C227 C253 121.0(13) . . ?
C217 C227 C253 105.8(12) . . ?
C218 C228 C253 110.4(13) . . ?
C218 C228 C254 126.2(13) . . ?
C253 C228 C254 109.7(12) . . ?
C219 C229 C254 128.8(14) . . ?
C219 C229 C255 119.0(13) . . ?
C254 C229 C255 99.5(12) . . ?
C220 C230 C256 107.9(12) . . ?
C220 C230 C255 125.8(13) . . ?
C256 C230 C255 116.5(13) . . ?
C232 C231 C236 127(2) . . ?
C232 C231 C237 122(2) . . ?
C236 C231 C237 99.8(16) . . ?
C231 C232 C238 130.8(19) . . ?
C231 C232 C233 124(2) . . ?
C238 C232 C233 91.8(12) . . ?
C239 C233 C234 116.4(14) . . ?
C239 C233 C232 117.8(13) . . ?
C234 C233 C232 113.6(13) . . ?
C235 C234 C233 122.0(14) . . ?
C235 C234 C240 104.4(13) . . ?
C233 C234 C240 120.7(13) . . ?
C234 C235 C241 112.8(14) . . ?
C234 C235 C236 122.9(14) . . ?
C241 C235 C236 108.6(12) . . ?
C242 C236 C231 116.2(17) . . ?
C242 C236 C235 120.9(15) . . ?
C231 C236 C235 110.2(16) . . ?
C244 C237 C243 137.0(15) . . ?
C244 C237 C231 106.8(14) . . ?
C243 C237 C231 101.5(12) . . ?
C246 C238 C245 118.6(14) . . ?
C246 C238 C232 121.2(13) . . ?
C245 C238 C232 107.4(13) . . ?
C247 C239 C233 127.5(15) . . ?
C247 C239 C246 118.5(14) . . ?
C233 C239 C246 102.3(12) . . ?
C248 C240 C249 128.2(14) . . ?
C248 C240 C234 112.0(13) . . ?
C249 C240 C234 110.9(13) . . ?
C250 C241 C249 117.5(14) . . ?
C250 C241 C235 128.5(14) . . ?
C249 C241 C235 105.1(12) . . ?
C236 C242 C243 105.9(14) . . ?
C236 C242 C251 126.1(14) . . ?
C243 C242 C251 118.3(14) . . ?
C242 C243 C253 122.8(13) . . ?
C242 C243 C237 116.3(13) . . ?
C253 C243 C237 110.3(12) . . ?
C237 C244 C254 111.5(13) . . ?
C237 C244 C245 130.0(15) . . ?
C254 C244 C245 107.0(13) . . ?
C255 C245 C238 122.4(14) . . ?
C255 C245 C244 104.2(12) . . ?
C238 C245 C244 122.1(14) . . ?
C256 C246 C238 119.5(13) . . ?
C256 C246 C239 123.2(14) . . ?
C238 C246 C239 106.2(12) . . ?
C239 C247 C257 122.9(14) . . ?
C239 C247 C248 116.5(13) . . ?
C257 C247 C248 109.3(12) . . ?
C240 C248 C258 112.1(14) . . ?
C240 C248 C247 126.0(13) . . ?
C258 C248 C247 107.0(12) . . ?
C259 C249 C240 116.3(14) . . ?
C259 C249 C241 121.7(14) . . ?
C240 C249 C241 106.5(13) . . ?
C241 C250 C260 120.4(13) . . ?
C241 C250 C251 119.5(13) . . ?
C260 C250 C251 107.7(12) . . ?
C252 C251 C242 123.6(13) . . ?
C252 C251 C250 105.6(12) . . ?
C242 C251 C250 116.4(13) . . ?
C251 C252 C227 119.0(13) . . ?
C251 C252 C226 115.7(13) . . ?
C227 C252 C226 115.7(13) . . ?
C243 C253 C227 115.0(12) . . ?
C243 C253 C228 123.5(12) . . ?
C227 C253 C228 107.0(11) . . ?
C244 C254 C229 115.4(13) . . ?
C244 C254 C228 126.4(13) . . ?
C229 C254 C228 107.5(12) . . ?
C245 C255 C229 113.6(12) . . ?
C245 C255 C230 117.2(13) . . ?
C229 C255 C230 114.2(13) . . ?
C246 C256 C230 125.6(14) . . ?
C246 C256 C222 117.7(13) . . ?
C230 C256 C222 104.0(12) . . ?
C247 C257 C222 122.9(14) . . ?
C247 C257 C223 108.3(12) . . ?
C222 C257 C223 118.1(13) . . ?
C248 C258 C224 124.5(13) . . ?
C248 C258 C223 107.9(12) . . ?
C224 C258 C223 114.9(12) . . ?
C249 C259 C225 121.6(14) . . ?
C249 C259 C224 123.3(14) . . ?
C225 C259 C224 104.8(13) . . ?
C225 C260 C250 121.8(14) . . ?
C225 C260 C226 119.8(14) . . ?
C250 C260 C226 105.1(11) . . ?
C302 C301 C306 117.1(18) . . ?
C302 C301 C301 111(3) . 2_665 ?
C306 C301 C301 114(3) . 2_665 ?
C302 C301 C307 106.6(18) . . ?
C306 C301 C307 95.0(16) . . ?
C301 C301 C307 111(3) 2_665 . ?
C308 C302 C301 139.1(18) . . ?
C308 C302 C303 90.5(12) . . ?
C301 C302 C303 123.2(19) . . ?
C309 C303 C304 117.1(14) . . ?
C309 C303 C302 117.8(13) . . ?
C304 C303 C302 114.3(13) . . ?
C305 C304 C303 123.3(14) . . ?
C305 C304 C310 104.5(14) . . ?
C303 C304 C310 117.2(13) . . ?
C304 C305 C306 124.5(14) . . ?
C304 C305 C311 115.2(13) . . ?
C306 C305 C311 108.1(11) . . ?
C312 C306 C301 116.2(17) . . ?
C312 C306 C305 124.8(14) . . ?
C301 C306 C305 112.1(16) . . ?
C314 C307 C313 128.0(14) . . ?
C314 C307 C301 118.1(16) . . ?
C313 C307 C301 103.1(15) . . ?
C316 C308 C302 124.2(13) . . ?
C316 C308 C315 116.1(13) . . ?
C302 C308 C315 108.9(12) . . ?
C317 C309 C303 130.3(14) . . ?
C317 C309 C316 116.9(13) . . ?
C303 C309 C316 103.4(13) . . ?
C318 C310 C319 117.9(14) . . ?
C318 C310 C304 120.8(14) . . ?
C319 C310 C304 111.2(13) . . ?
C320 C311 C319 121.8(14) . . ?
C320 C311 C305 125.2(13) . . ?
C319 C311 C305 102.8(11) . . ?
C306 C312 C313 109.8(14) . . ?
C306 C312 C321 123.9(13) . . ?
C313 C312 C321 115.1(13) . . ?
C312 C313 C307 114.0(13) . . ?
C312 C313 C323 124.6(13) . . ?
C307 C313 C323 115.2(12) . . ?
C307 C314 C324 116.5(13) . . ?
C307 C314 C315 126.4(15) . . ?
C324 C314 C315 108.1(13) . . ?
C325 C315 C314 104.8(12) . . ?
C325 C315 C308 120.5(14) . . ?
C314 C315 C308 118.2(13) . . ?
C326 C316 C308 122.1(13) . . ?
C326 C316 C309 123.8(14) . . ?
C308 C316 C309 103.7(12) . . ?
C309 C317 C327 122.3(13) . . ?
C309 C317 C318 116.4(12) . . ?
C327 C317 C318 108.4(11) . . ?
C328 C318 C310 120.9(15) . . ?
C328 C318 C317 108.3(12) . . ?
C310 C318 C317 118.1(13) . . ?
C329 C319 C311 123.3(14) . . ?
C329 C319 C310 117.8(13) . . ?
C311 C319 C310 106.2(12) . . ?
C311 C320 C330 115.7(13) . . ?
C311 C320 C321 121.1(13) . . ?
C330 C320 C321 108.5(12) . . ?
C322 C321 C320 108.2(12) . . ?
C322 C321 C312 121.9(13) . . ?
C320 C321 C312 116.7(12) . . ?
C321 C322 C357 123.1(13) . . ?
C321 C322 C356 111.3(13) . . ?
C357 C322 C356 114.7(13) . . ?
C313 C323 C357 116.9(12) . . ?
C313 C323 C358 119.5(12) . . ?
C357 C323 C358 107.4(11) . . ?
C314 C324 C359 109.9(13) . . ?
C314 C324 C358 124.1(13) . . ?
C359 C324 C358 115.5(13) . . ?
C360 C325 C315 120.5(15) . . ?
C360 C325 C359 116.5(14) . . ?
C315 C325 C359 112.3(13) . . ?
C316 C326 C352 119.5(13) . . ?
C316 C326 C360 120.9(13) . . ?
C352 C326 C360 105.9(12) . . ?
C352 C327 C317 121.5(13) . . ?
C352 C327 C353 121.0(13) . . ?
C317 C327 C353 105.8(12) . . ?
C318 C328 C353 110.4(13) . . ?
C318 C328 C354 126.2(13) . . ?
C353 C328 C354 109.7(12) . . ?
C319 C329 C354 128.8(14) . . ?
C319 C329 C355 119.0(13) . . ?
C354 C329 C355 99.5(12) . . ?
C320 C330 C356 107.9(12) . . ?
C320 C330 C355 125.9(13) . . ?
C356 C330 C355 116.5(13) . . ?
C332 C331 C336 127(2) . . ?
C332 C331 C337 122(2) . . ?
C336 C331 C337 99.8(16) . . ?
C331 C332 C338 130.8(19) . . ?
C331 C332 C333 124(2) . . ?
C338 C332 C333 91.8(12) . . ?
C339 C333 C334 116.4(14) . . ?
C339 C333 C332 117.9(13) . . ?
C334 C333 C332 113.7(13) . . ?
C335 C334 C333 121.9(14) . . ?
C335 C334 C340 104.4(13) . . ?
C333 C334 C340 120.7(13) . . ?
C334 C335 C341 112.8(14) . . ?
C334 C335 C336 122.8(14) . . ?
C341 C335 C336 108.6(12) . . ?
C342 C336 C331 116.2(17) . . ?
C342 C336 C335 121.0(15) . . ?
C331 C336 C335 110.4(16) . . ?
C344 C337 C343 136.9(15) . . ?
C344 C337 C331 106.8(14) . . ?
C343 C337 C331 101.5(12) . . ?
C346 C338 C345 118.6(14) . . ?
C346 C338 C332 121.2(13) . . ?
C345 C338 C332 107.4(13) . . ?
C347 C339 C333 127.4(15) . . ?
C347 C339 C346 118.5(14) . . ?
C333 C339 C346 102.3(12) . . ?
C348 C340 C349 128.2(14) . . ?
C348 C340 C334 112.0(13) . . ?
C349 C340 C334 110.9(13) . . ?
C350 C341 C349 117.5(14) . . ?
C350 C341 C335 128.4(14) . . ?
C349 C341 C335 105.1(12) . . ?
C336 C342 C343 105.9(14) . . ?
C336 C342 C351 126.0(14) . . ?
C343 C342 C351 118.4(14) . . ?
C342 C343 C353 122.8(13) . . ?
C342 C343 C337 116.3(13) . . ?
C353 C343 C337 110.3(12) . . ?
C337 C344 C354 111.5(13) . . ?
C337 C344 C345 129.9(15) . . ?
C354 C344 C345 106.9(13) . . ?
C355 C345 C338 122.4(14) . . ?
C355 C345 C344 104.2(12) . . ?
C338 C345 C344 122.2(14) . . ?
C356 C346 C338 119.4(13) . . ?
C356 C346 C339 123.2(14) . . ?
C338 C346 C339 106.2(12) . . ?
C339 C347 C357 122.9(14) . . ?
C339 C347 C348 116.6(13) . . ?
C357 C347 C348 109.3(12) . . ?
C340 C348 C358 112.1(14) . . ?
C340 C348 C347 125.9(13) . . ?
C358 C348 C347 107.0(12) . . ?
C359 C349 C340 116.3(14) . . ?
C359 C349 C341 121.7(14) . . ?
C340 C349 C341 106.4(13) . . ?
C341 C350 C360 120.4(13) . . ?
C341 C350 C351 119.5(13) . . ?
C360 C350 C351 107.7(12) . . ?
C352 C351 C342 123.5(13) . . ?
C352 C351 C350 105.6(12) . . ?
C342 C351 C350 116.4(13) . . ?
C351 C352 C327 119.0(13) . . ?
C351 C352 C326 115.8(13) . . ?
C327 C352 C326 115.7(13) . . ?
C343 C353 C327 115.0(12) . . ?
C343 C353 C328 123.5(12) . . ?
C327 C353 C328 107.0(11) . . ?
C344 C354 C329 115.4(13) . . ?
C344 C354 C328 126.5(13) . . ?
C329 C354 C328 107.5(12) . . ?
C345 C355 C329 113.6(12) . . ?
C345 C355 C330 117.2(13) . . ?
C329 C355 C330 114.1(13) . . ?
C346 C356 C330 125.7(14) . . ?
C346 C356 C322 117.7(13) . . ?
C330 C356 C322 104.0(12) . . ?
C347 C357 C322 122.9(14) . . ?
C347 C357 C323 108.3(12) . . ?
C322 C357 C323 118.1(13) . . ?
C348 C358 C324 124.6(13) . . ?
C348 C358 C323 107.9(12) . . ?
C324 C358 C323 114.9(12) . . ?
C349 C359 C325 121.6(14) . . ?
C349 C359 C324 123.2(14) . . ?
C325 C359 C324 104.8(12) . . ?
C325 C360 C350 121.8(14) . . ?
C325 C360 C326 119.7(14) . . ?
C350 C360 C326 105.1(11) . . ?
C2 C1 C3 124.2(6) . . ?
C2 C1 C5 122.7(6) . . ?
C3 C1 C5 113.0(7) . . ?
C1 C2 C7 121.8(6) . . ?
C1 C2 C9 124.1(6) . . ?
C7 C2 C9 114.1(7) . . ?
C4 C3 C1 121.9(6) . . ?
N11 C4 C3 121.5(6) . . ?
C6 C5 C1 122.5(6) . . ?
C5 C6 N11 122.0(6) . . ?
C8 C7 C2 121.6(6) . . ?
C7 C8 N12 121.8(6) . . ?
C10 C9 C2 122.8(6) . . ?
C9 C10 N12 121.1(6) . . ?
C4 N11 C6 118.9(7) . . ?
C4 N11 C13 121.1(6) . . ?
C6 N11 C13 119.9(6) . . ?
C10 N12 C8 118.5(6) . . ?
C10 N12 C14 121.3(6) . . ?
C8 N12 C14 120.2(6) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.5(3) . . ?
C6S C1S Cl1 119.5(3) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 118.8(3) . . ?
C1S C2S Cl2 121.2(3) . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C12S C13S C14S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl5 121.2(4) . . ?
C26S C21S Cl5 118.8(4) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl6 122.2(4) . . ?
C23S C22S Cl6 117.5(4) . . ?
C24S C23S C22S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 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
C101 C102 1.41(3) . ?
C101 C106 1.53(4) . ?
C101 C101 1.598(14) 2_665 ?
C101 C107 1.67(3) . ?
C102 C108 1.39(2) . ?
C102 C103 1.54(2) . ?
C103 C109 1.39(2) . ?
C103 C104 1.47(2) . ?
C104 C105 1.296(19) . ?
C104 C110 1.49(2) . ?
C105 C106 1.57(2) . ?
C105 C111 1.58(2) . ?
C106 C112 1.27(2) . ?
C107 C114 1.32(2) . ?
C107 C113 1.42(2) . ?
C108 C116 1.37(2) . ?
C108 C115 1.57(2) . ?
C109 C117 1.287(19) . ?
C109 C116 1.43(2) . ?
C110 C118 1.41(2) . ?
C110 C119 1.49(2) . ?
C111 C120 1.338(19) . ?
C111 C119 1.44(2) . ?
C112 C113 1.354(18) . ?
C112 C121 1.490(19) . ?
C113 C123 1.425(18) . ?
C114 C124 1.37(2) . ?
C114 C115 1.484(19) . ?
C115 C125 1.37(2) . ?
C116 C126 1.361(19) . ?
C117 C127 1.454(19) . ?
C117 C118 1.55(2) . ?
C118 C128 1.334(19) . ?
C119 C129 1.364(19) . ?
C120 C130 1.43(2) . ?
C120 C121 1.461(18) . ?
C121 C122 1.33(2) . ?
C122 C157 1.38(2) . ?
C122 C156 1.51(2) . ?
C123 C157 1.47(2) . ?
C123 C158 1.498(19) . ?
C124 C159 1.43(2) . ?
C124 C158 1.46(2) . ?
C125 C160 1.36(2) . ?
C125 C159 1.42(2) . ?
C126 C152 1.442(19) . ?
C126 C160 1.496(19) . ?
C127 C152 1.38(2) . ?
C127 C153 1.497(19) . ?
C128 C153 1.528(19) . ?
C128 C154 1.54(2) . ?
C129 C154 1.44(2) . ?
C129 C155 1.45(2) . ?
C130 C156 1.453(19) . ?
C130 C155 1.46(2) . ?
C131 C132 1.23(3) . ?
C131 C136 1.48(3) . ?
C131 C137 1.63(3) . ?
C132 C138 1.44(2) . ?
C132 C133 1.57(2) . ?
C133 C139 1.44(2) . ?
C133 C134 1.49(2) . ?
C134 C135 1.34(2) . ?
C134 C140 1.52(2) . ?
C135 C141 1.51(2) . ?
C135 C136 1.62(2) . ?
C136 C142 1.33(2) . ?
C137 C144 1.262(19) . ?
C137 C143 1.43(2) . ?
C138 C146 1.43(2) . ?
C138 C145 1.44(2) . ?
C139 C147 1.243(19) . ?
C139 C146 1.46(2) . ?
C140 C148 1.40(2) . ?
C140 C149 1.42(2) . ?
C141 C150 1.299(19) . ?
C141 C149 1.46(2) . ?
C142 C143 1.383(19) . ?
C142 C151 1.40(2) . ?
C143 C153 1.385(18) . ?
C144 C154 1.352(19) . ?
C144 C145 1.468(19) . ?
C145 C155 1.41(2) . ?
C146 C156 1.30(2) . ?
C147 C157 1.376(19) . ?
C147 C148 1.527(19) . ?
C148 C158 1.399(19) . ?
C149 C159 1.343(19) . ?
C150 C160 1.49(2) . ?
C150 C151 1.533(18) . ?
C151 C152 1.32(2) . ?
C201 C202 1.41(3) . ?
C201 C206 1.53(4) . ?
C201 C201 1.625(15) 2_665 ?
C201 C207 1.68(3) . ?
C202 C208 1.39(2) . ?
C202 C203 1.54(2) . ?
C203 C209 1.39(2) . ?
C203 C204 1.47(2) . ?
C204 C205 1.296(19) . ?
C204 C210 1.50(2) . ?
C205 C206 1.57(2) . ?
C205 C211 1.58(2) . ?
C206 C212 1.27(2) . ?
C207 C214 1.32(2) . ?
C207 C213 1.42(2) . ?
C208 C216 1.37(2) . ?
C208 C215 1.57(2) . ?
C209 C217 1.288(19) . ?
C209 C216 1.43(2) . ?
C210 C218 1.41(2) . ?
C210 C219 1.49(2) . ?
C211 C220 1.338(19) . ?
C211 C219 1.44(2) . ?
C212 C213 1.354(18) . ?
C212 C221 1.491(19) . ?
C213 C223 1.425(18) . ?
C214 C224 1.37(2) . ?
C214 C215 1.484(19) . ?
C215 C225 1.37(2) . ?
C216 C226 1.36(2) . ?
C217 C227 1.454(19) . ?
C217 C218 1.55(2) . ?
C218 C228 1.335(19) . ?
C219 C229 1.363(19) . ?
C220 C230 1.43(2) . ?
C220 C221 1.461(18) . ?
C221 C222 1.33(2) . ?
C222 C257 1.38(2) . ?
C222 C256 1.51(2) . ?
C223 C257 1.47(2) . ?
C223 C258 1.498(19) . ?
C224 C259 1.43(2) . ?
C224 C258 1.46(2) . ?
C225 C260 1.36(2) . ?
C225 C259 1.42(2) . ?
C226 C252 1.442(19) . ?
C226 C260 1.496(19) . ?
C227 C252 1.38(2) . ?
C227 C253 1.497(19) . ?
C228 C253 1.528(19) . ?
C228 C254 1.54(2) . ?
C229 C254 1.44(2) . ?
C229 C255 1.45(2) . ?
C230 C256 1.453(19) . ?
C230 C255 1.46(2) . ?
C231 C232 1.23(3) . ?
C231 C236 1.48(3) . ?
C231 C237 1.63(3) . ?
C232 C238 1.44(2) . ?
C232 C233 1.57(2) . ?
C233 C239 1.44(2) . ?
C233 C234 1.49(2) . ?
C234 C235 1.34(2) . ?
C234 C240 1.52(2) . ?
C235 C241 1.51(2) . ?
C235 C236 1.62(2) . ?
C236 C242 1.33(2) . ?
C237 C244 1.261(19) . ?
C237 C243 1.43(2) . ?
C238 C246 1.43(2) . ?
C238 C245 1.44(2) . ?
C239 C247 1.243(19) . ?
C239 C246 1.46(2) . ?
C240 C248 1.40(2) . ?
C240 C249 1.42(2) . ?
C241 C250 1.299(19) . ?
C241 C249 1.46(2) . ?
C242 C243 1.384(19) . ?
C242 C251 1.40(2) . ?
C243 C253 1.385(18) . ?
C244 C254 1.353(19) . ?
C244 C245 1.468(19) . ?
C245 C255 1.41(2) . ?
C246 C256 1.30(2) . ?
C247 C257 1.376(19) . ?
C247 C248 1.527(19) . ?
C248 C258 1.399(19) . ?
C249 C259 1.343(19) . ?
C250 C260 1.49(2) . ?
C250 C251 1.533(18) . ?
C251 C252 1.33(2) . ?
C301 C302 1.41(3) . ?
C301 C306 1.53(4) . ?
C301 C301 1.577(14) 2_665 ?
C301 C307 1.67(3) . ?
C302 C308 1.39(2) . ?
C302 C303 1.54(2) . ?
C303 C309 1.39(2) . ?
C303 C304 1.47(2) . ?
C304 C305 1.30(2) . ?
C304 C310 1.50(2) . ?
C305 C306 1.57(2) . ?
C305 C311 1.58(2) . ?
C306 C312 1.27(2) . ?
C307 C314 1.32(2) . ?
C307 C313 1.42(2) . ?
C308 C316 1.37(2) . ?
C308 C315 1.57(2) . ?
C309 C317 1.287(19) . ?
C309 C316 1.43(2) . ?
C310 C318 1.41(2) . ?
C310 C319 1.49(2) . ?
C311 C320 1.338(19) . ?
C311 C319 1.44(2) . ?
C312 C313 1.354(18) . ?
C312 C321 1.490(19) . ?
C313 C323 1.425(18) . ?
C314 C324 1.37(2) . ?
C314 C315 1.484(19) . ?
C315 C325 1.37(2) . ?
C316 C326 1.361(19) . ?
C317 C327 1.454(19) . ?
C317 C318 1.55(2) . ?
C318 C328 1.335(19) . ?
C319 C329 1.363(19) . ?
C320 C330 1.43(2) . ?
C320 C321 1.461(18) . ?
C321 C322 1.33(2) . ?
C322 C357 1.38(2) . ?
C322 C356 1.51(2) . ?
C323 C357 1.47(2) . ?
C323 C358 1.498(19) . ?
C324 C359 1.43(2) . ?
C324 C358 1.46(2) . ?
C325 C360 1.36(2) . ?
C325 C359 1.42(2) . ?
C326 C352 1.442(19) . ?
C326 C360 1.496(19) . ?
C327 C352 1.38(2) . ?
C327 C353 1.497(19) . ?
C328 C353 1.528(19) . ?
C328 C354 1.54(2) . ?
C329 C354 1.44(2) . ?
C329 C355 1.46(2) . ?
C330 C356 1.453(19) . ?
C330 C355 1.46(2) . ?
C331 C332 1.23(3) . ?
C331 C336 1.48(3) . ?
C331 C337 1.63(3) . ?
C332 C338 1.44(2) . ?
C332 C333 1.57(2) . ?
C333 C339 1.44(2) . ?
C333 C334 1.49(2) . ?
C334 C335 1.34(2) . ?
C334 C340 1.52(2) . ?
C335 C341 1.51(2) . ?
C335 C336 1.62(2) . ?
C336 C342 1.33(2) . ?
C337 C344 1.261(19) . ?
C337 C343 1.43(2) . ?
C338 C346 1.43(2) . ?
C338 C345 1.44(2) . ?
C339 C347 1.243(19) . ?
C339 C346 1.46(2) . ?
C340 C348 1.40(2) . ?
C340 C349 1.42(2) . ?
C341 C350 1.299(19) . ?
C341 C349 1.46(2) . ?
C342 C343 1.384(18) . ?
C342 C351 1.40(2) . ?
C343 C353 1.385(18) . ?
C344 C354 1.352(19) . ?
C344 C345 1.468(19) . ?
C345 C355 1.42(2) . ?
C346 C356 1.30(2) . ?
C347 C357 1.376(19) . ?
C347 C348 1.527(19) . ?
C348 C358 1.399(19) . ?
C349 C359 1.34(2) . ?
C350 C360 1.49(2) . ?
C350 C351 1.533(18) . ?
C351 C352 1.33(2) . ?
C1 C2 1.407(10) . ?
C1 C3 1.432(9) . ?
C1 C5 1.445(9) . ?
C2 C7 1.414(9) . ?
C2 C9 1.431(10) . ?
C3 C4 1.359(11) . ?
C4 N11 1.344(9) . ?
C5 C6 1.312(11) . ?
C6 N11 1.374(9) . ?
C7 C8 1.347(12) . ?
C8 N12 1.377(9) . ?
C9 C10 1.338(11) . ?
C10 N12 1.360(8) . ?
N11 C13 1.452(11) . ?
N12 C14 1.459(10) . ?
Cl1 C1S 1.728(5) . ?
Cl2 C2S 1.714(5) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl5 C21S 1.729(5) . ?
Cl6 C22S 1.715(5) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
