# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C_SCl3MP
_database_code_depnum_ccdc_archive 'CCDC 2463135'
loop_
_audit_author_name
_audit_author_address
'Mino Caira'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
"N,N'-bis(9-(4-chlorophenyl)-9-thioxanthenyl)ethylenediamine 3-methylpyridine clathrate"
_chemical_name_common            none
_chemical_melting_point          'solvent release at 344 K'
_chemical_formula_moiety         'C40 H30 Cl2 N2 S2, C6 H7 N'
_chemical_formula_sum            'C46 H37 Cl2 N3 S2'
_chemical_formula_weight         766.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1499(16)
_cell_length_b                   10.8322(16)
_cell_length_c                   28.141(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.231(5)
_cell_angle_gamma                90
_cell_volume                     3693.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.328
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  0.7383
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE SCXRD diffractometer'
_diffrn_measurement_method       'omega-and phi-scans, width 0.80 deg.'
_diffrn_detector_area_resol_mean n/a
_diffrn_reflns_number            159150
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.015
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9243
_reflns_number_gt                7923
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2019.1-0, Bruker (2019).'
_computing_cell_refinement       
'SAINT V8.40A, Bruker AXS Inc.Madison (WI), USA.'
_computing_data_reduction        
'SAINT V8.40A, Bruker AXS Inc.Madison (WI), USA.'
_computing_structure_solution    'SHELXS-Version 2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+2.8604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9243
_refine_ls_number_parameters     489
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.28140(13) 0.90269(16) 0.33417(5) 0.0251(3) Uani 1 1 d . . . . .
H1 H 0.309858 0.840741 0.355589 0.030 Uiso 1 1 calc R U . . .
C2 C 0.21424(14) 0.99376(18) 0.35075(6) 0.0331(4) Uani 1 1 d . . . . .
H2 H 0.196378 0.993206 0.383046 0.040 Uiso 1 1 calc R U . . .
C3 C 0.17306(13) 1.08573(18) 0.32023(7) 0.0340(4) Uani 1 1 d . . . . .
H3 H 0.127227 1.148675 0.331545 0.041 Uiso 1 1 calc R U . . .
C4 C 0.19888(13) 1.08550(16) 0.27338(6) 0.0286(3) Uani 1 1 d . . . . .
H4 H 0.171214 1.148822 0.252410 0.034 Uiso 1 1 calc R U . . .
C5 C 0.26594(11) 0.99203(14) 0.25650(5) 0.0194(3) Uani 1 1 d . . . . .
C6 C 0.30868(11) 0.89925(13) 0.28661(5) 0.0166(3) Uani 1 1 d . . . . .
C7 C 0.37796(11) 0.78928(13) 0.27141(5) 0.0149(3) Uani 1 1 d . . . . .
C8 C 0.42354(11) 0.80355(13) 0.22210(5) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.50386(12) 0.71914(15) 0.20978(6) 0.0242(3) Uani 1 1 d . . . . .
H9 H 0.529864 0.658967 0.232464 0.029 Uiso 1 1 calc R U . . .
C10 C 0.54643(14) 0.72072(18) 0.16563(7) 0.0331(4) Uani 1 1 d . . . . .
H10 H 0.600366 0.661721 0.158154 0.040 Uiso 1 1 calc R U . . .
C11 C 0.51025(15) 0.80867(19) 0.13223(6) 0.0343(4) Uani 1 1 d . . . . .
H11 H 0.539377 0.810290 0.101825 0.041 Uiso 1 1 calc R U . . .
C12 C 0.43187(14) 0.89365(16) 0.14339(5) 0.0264(3) Uani 1 1 d . . . . .
H12 H 0.407255 0.954336 0.120658 0.032 Uiso 1 1 calc R U . . .
C13 C 0.38821(11) 0.89102(14) 0.18814(5) 0.0180(3) Uani 1 1 d . . . . .
S14 S 0.28565(3) 1.00146(4) 0.19558(2) 0.02722(10) Uani 1 1 d . . . . .
C15 C 0.30045(11) 0.67642(13) 0.26932(5) 0.0157(3) Uani 1 1 d . . . . .
C16 C 0.32276(12) 0.56872(13) 0.29506(5) 0.0193(3) Uani 1 1 d . . . . .
H16 H 0.391486 0.560087 0.313153 0.023 Uiso 1 1 calc R U . . .
C17 C 0.24590(12) 0.47315(14) 0.29477(5) 0.0209(3) Uani 1 1 d . . . . .
H17 H 0.261657 0.400036 0.312637 0.025 Uiso 1 1 calc R U . . .
C18 C 0.14637(12) 0.48629(13) 0.26809(5) 0.0180(3) Uani 1 1 d . . . . .
C19 C 0.12364(12) 0.59014(13) 0.24030(5) 0.0188(3) Uani 1 1 d . . . . .
H19 H 0.056413 0.596613 0.220960 0.023 Uiso 1 1 calc R U . . .
C20 C 0.20090(12) 0.68424(13) 0.24129(5) 0.0184(3) Uani 1 1 d . . . . .
H20 H 0.185844 0.755884 0.222445 0.022 Uiso 1 1 calc R U . . .
Cl21 Cl 0.04528(3) 0.37268(3) 0.27008(2) 0.02317(8) Uani 1 1 d . . . . .
N22 N 0.46939(10) 0.76703(11) 0.30765(4) 0.0158(2) Uani 1 1 d . . . . .
C23 C 0.54600(12) 0.87088(14) 0.31512(5) 0.0206(3) Uani 1 1 d . . . . .
H23A H 0.504342 0.947424 0.320703 0.025 Uiso 1 1 calc R U . . .
H23B H 0.587177 0.883036 0.286406 0.025 Uiso 1 1 calc R U . . .
C24 C 0.62590(11) 0.84428(13) 0.35776(5) 0.0176(3) Uani 1 1 d . . . . .
H24A H 0.584602 0.832534 0.386456 0.021 Uiso 1 1 calc R U . . .
H24B H 0.667006 0.767316 0.352223 0.021 Uiso 1 1 calc R U . . .
N25 N 0.70343(9) 0.94704(11) 0.36542(4) 0.0152(2) Uani 1 1 d . . . . .
H25 H 0.7361(14) 0.9581(16) 0.3396(6) 0.018 Uiso 1 1 d . U . . .
H22B H 0.507(3) 0.701(4) 0.3002(13) 0.018 Uiso 0.47(3) 1 d . U P . .
H22A H 0.438(3) 0.747(3) 0.3358(12) 0.018 Uiso 0.53(3) 1 d . U P . .
C26 C 0.69567(12) 1.02436(14) 0.47006(5) 0.0196(3) Uani 1 1 d . . . . .
H26 H 0.704996 1.100212 0.453897 0.024 Uiso 1 1 calc R U . . .
C27 C 0.64192(12) 1.02467(15) 0.51183(6) 0.0230(3) Uani 1 1 d . . . . .
H27 H 0.615169 1.099873 0.523980 0.028 Uiso 1 1 calc R U . . .
C28 C 0.62738(12) 0.91451(15) 0.53584(5) 0.0223(3) Uani 1 1 d . . . . .
H28 H 0.590611 0.913816 0.564483 0.027 Uiso 1 1 calc R U . . .
C29 C 0.66681(12) 0.80599(14) 0.51771(5) 0.0205(3) Uani 1 1 d . . . . .
H29 H 0.657142 0.730462 0.534052 0.025 Uiso 1 1 calc R U . . .
C30 C 0.72106(11) 0.80629(13) 0.47535(5) 0.0162(3) Uani 1 1 d . . . . .
C31 C 0.73658(11) 0.91595(13) 0.45097(5) 0.0147(3) Uani 1 1 d . . . . .
C32 C 0.79184(11) 0.92555(12) 0.40370(5) 0.0136(2) Uani 1 1 d . . . . .
C33 C 0.86079(11) 0.81218(12) 0.39189(5) 0.0146(3) Uani 1 1 d . . . . .
C34 C 0.93505(12) 0.82478(14) 0.35635(5) 0.0193(3) Uani 1 1 d . . . . .
H34 H 0.944164 0.903623 0.342385 0.023 Uiso 1 1 calc R U . . .
C35 C 0.99545(12) 0.72632(14) 0.34095(5) 0.0216(3) Uani 1 1 d . . . . .
H35 H 1.045280 0.737901 0.316860 0.026 Uiso 1 1 calc R U . . .
C36 C 0.98287(12) 0.61049(14) 0.36088(5) 0.0212(3) Uani 1 1 d . . . . .
H36 H 1.023538 0.542108 0.350335 0.025 Uiso 1 1 calc R U . . .
C37 C 0.91087(12) 0.59530(13) 0.39612(5) 0.0199(3) Uani 1 1 d . . . . .
H37 H 0.902472 0.516237 0.410003 0.024 Uiso 1 1 calc R U . . .
C38 C 0.85015(11) 0.69539(13) 0.41156(5) 0.0160(3) Uani 1 1 d . . . . .
S39 S 0.76293(3) 0.66052(3) 0.45662(2) 0.02143(8) Uani 1 1 d . . . . .
C40 C 0.86939(11) 1.03789(12) 0.40666(5) 0.0138(2) Uani 1 1 d . . . . .
C41 C 0.84639(11) 1.14626(13) 0.38153(5) 0.0160(3) Uani 1 1 d . . . . .
H41 H 0.778227 1.154555 0.362988 0.019 Uiso 1 1 calc R U . . .
C42 C 0.92238(11) 1.24326(13) 0.38320(5) 0.0169(3) Uani 1 1 d . . . . .
H42 H 0.906920 1.316594 0.365427 0.020 Uiso 1 1 calc R U . . .
C43 C 1.02039(11) 1.23109(13) 0.41105(5) 0.0161(3) Uani 1 1 d . . . . .
C44 C 1.04359(11) 1.12564(13) 0.43804(5) 0.0163(3) Uani 1 1 d . . . . .
H44 H 1.110118 1.119325 0.457859 0.020 Uiso 1 1 calc R U . . .
C45 C 0.96791(11) 1.02996(13) 0.43550(5) 0.0156(3) Uani 1 1 d . . . . .
H45 H 0.983214 0.957339 0.453726 0.019 Uiso 1 1 calc R U . . .
Cl46 Cl 1.11701(3) 1.35001(3) 0.41271(2) 0.02281(8) Uani 1 1 d . . . . .
N47 N 0.37169(14) 0.6570(2) 0.41669(8) 0.0663(7) Uani 1 1 d D . . A 1
C48 C 0.26519(14) 0.6653(2) 0.42804(7) 0.0385(5) Uani 1 1 d D . . A 1
H48 H 0.209285 0.673921 0.402821 0.046 Uiso 1 1 calc R U . A 1
C49 C 0.23358(13) 0.66201(15) 0.47421(6) 0.0259(3) Uani 1 1 d . . . A 1
C50 C 0.31582(14) 0.64616(15) 0.51026(7) 0.0315(4) Uani 1 1 d D . . A 1
H50 H 0.296452 0.643200 0.542339 0.038 Uiso 1 1 calc R U . A 1
C51 C 0.42289(14) 0.63476(17) 0.50123(10) 0.0505(5) Uani 1 1 d D . . A 1
H51 H 0.478921 0.623736 0.526247 0.061 Uiso 1 1 calc R U . A 1
C52 C 0.44776(16) 0.6398(2) 0.45418(11) 0.0627(7) Uani 1 1 d D . . A 1
H52 H 0.522830 0.630637 0.447495 0.075 Uiso 1 1 calc R U . A 1
C53 C 0.11570(15) 0.6774(2) 0.48523(7) 0.0435(5) Uani 1 1 d . . . A 1
H53A H 0.111990 0.730923 0.513155 0.065 Uiso 1 1 calc R U . A 1
H53B H 0.084171 0.596539 0.491903 0.065 Uiso 1 1 calc R U . A 1
H53C H 0.073754 0.714935 0.457853 0.065 Uiso 1 1 calc R U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(2) . ?
C1 C6 1.403(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 S14 1.7513(16) . ?
C6 C7 1.5374(19) . ?
C7 N22 1.4713(17) . ?
C7 C8 1.5395(19) . ?
C7 C15 1.5417(19) . ?
C8 C13 1.391(2) . ?
C8 C9 1.399(2) . ?
C9 C10 1.381(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(2) . ?
C12 H12 0.9500 . ?
C13 S14 1.7509(15) . ?
C15 C16 1.389(2) . ?
C15 C20 1.3970(19) . ?
C16 C17 1.394(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C18 Cl21 1.7425(14) . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N22 C23 1.4654(18) . ?
N22 H22B 0.89(4) . ?
N22 H22A 0.93(3) . ?
C23 C24 1.5144(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N25 1.4639(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N25 C32 1.4825(16) . ?
N25 H25 0.861(18) . ?
C26 C27 1.386(2) . ?
C26 C31 1.398(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.404(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.3916(19) . ?
C30 S39 1.7519(15) . ?
C31 C32 1.5372(18) . ?
C32 C33 1.5366(18) . ?
C32 C40 1.5375(18) . ?
C33 C38 1.3907(19) . ?
C33 C34 1.4023(19) . ?
C34 C35 1.382(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(2) . ?
C37 H37 0.9500 . ?
C38 S39 1.7529(14) . ?
C40 C41 1.3882(19) . ?
C40 C45 1.3983(19) . ?
C41 C42 1.3972(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(2) . ?
C43 Cl46 1.7411(14) . ?
C44 C45 1.3839(19) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
N47 C48 1.359(2) . ?
N47 C52 1.363(3) . ?
C48 C49 1.382(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(2) . ?
C49 C53 1.497(2) . ?
C50 C51 1.349(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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
C2 C1 C6 121.84(16) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
C1 C2 C3 119.95(16) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.66(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.26(17) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.99(14) . . ?
C6 C5 S14 124.53(11) . . ?
C4 C5 S14 114.44(12) . . ?
C5 C6 C1 117.28(14) . . ?
C5 C6 C7 125.32(12) . . ?
C1 C6 C7 117.31(13) . . ?
N22 C7 C6 109.58(11) . . ?
N22 C7 C8 109.75(11) . . ?
C6 C7 C8 114.44(11) . . ?
N22 C7 C15 108.93(11) . . ?
C6 C7 C15 106.24(11) . . ?
C8 C7 C15 107.72(11) . . ?
C13 C8 C9 117.42(13) . . ?
C13 C8 C7 125.05(12) . . ?
C9 C8 C7 117.48(13) . . ?
C10 C9 C8 121.95(15) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 119.82(15) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 119.64(15) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.32(15) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.84(14) . . ?
C8 C13 S14 124.73(11) . . ?
C12 C13 S14 114.40(12) . . ?
C13 S14 C5 103.12(7) . . ?
C16 C15 C20 118.22(13) . . ?
C16 C15 C7 123.42(12) . . ?
C20 C15 C7 118.33(12) . . ?
C15 C16 C17 121.05(13) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 119.04(14) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.31(13) . . ?
C17 C18 Cl21 120.01(11) . . ?
C19 C18 Cl21 118.66(11) . . ?
C20 C19 C18 118.65(13) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C15 121.61(13) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C23 N22 C7 114.38(11) . . ?
C23 N22 H22B 109(2) . . ?
C7 N22 H22B 110(2) . . ?
C23 N22 H22A 111(2) . . ?
C7 N22 H22A 107(2) . . ?
H22B N22 H22A 105(3) . . ?
N22 C23 C24 109.32(11) . . ?
N22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
N25 C24 C23 109.87(11) . . ?
N25 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N25 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C24 N25 C32 114.29(11) . . ?
C24 N25 H25 108.3(12) . . ?
C32 N25 H25 106.3(11) . . ?
C27 C26 C31 122.08(14) . . ?
C27 C26 H26 119.0 . . ?
C31 C26 H26 119.0 . . ?
C26 C27 C28 119.68(14) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.44(13) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.59(14) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.64(13) . . ?
C31 C30 S39 124.62(11) . . ?
C29 C30 S39 114.72(11) . . ?
C30 C31 C26 117.56(12) . . ?
C30 C31 C32 124.61(12) . . ?
C26 C31 C32 117.79(12) . . ?
N25 C32 C33 110.22(10) . . ?
N25 C32 C31 107.47(10) . . ?
C33 C32 C31 114.40(11) . . ?
N25 C32 C40 108.86(11) . . ?
C33 C32 C40 107.61(10) . . ?
C31 C32 C40 108.16(10) . . ?
C38 C33 C34 117.12(13) . . ?
C38 C33 C32 124.94(12) . . ?
C34 C33 C32 117.79(12) . . ?
C35 C34 C33 122.20(14) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 119.62(14) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 119.53(13) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.52(14) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 121.00(13) . . ?
C33 C38 S39 124.25(11) . . ?
C37 C38 S39 114.75(11) . . ?
C30 S39 C38 103.18(7) . . ?
C41 C40 C45 118.63(12) . . ?
C41 C40 C32 122.83(12) . . ?
C45 C40 C32 118.54(12) . . ?
C40 C41 C42 120.74(13) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 119.12(13) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 121.33(13) . . ?
C42 C43 Cl46 119.70(11) . . ?
C44 C43 Cl46 118.97(11) . . ?
C45 C44 C43 118.70(13) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C40 121.41(13) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
C48 N47 C52 115.5(2) . . ?
N47 C48 C49 123.70(18) . . ?
N47 C48 H48 118.2 . . ?
C49 C48 H48 118.2 . . ?
C50 C49 C48 117.23(16) . . ?
C50 C49 C53 120.87(16) . . ?
C48 C49 C53 121.89(16) . . ?
C51 C50 C49 121.89(19) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C52 117.33(19) . . ?
C50 C51 H51 121.3 . . ?
C52 C51 H51 121.3 . . ?
N47 C52 C51 124.32(19) . . ?
N47 C52 H52 117.8 . . ?
C51 C52 H52 117.8 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.8(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 S14 177.27(13) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
S14 C5 C6 C1 -177.52(11) . . . . ?
C4 C5 C6 C7 176.80(13) . . . . ?
S14 C5 C6 C7 -1.1(2) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
C2 C1 C6 C7 -176.27(13) . . . . ?
C5 C6 C7 N22 138.54(14) . . . . ?
C1 C6 C7 N22 -45.08(16) . . . . ?
C5 C6 C7 C8 14.79(19) . . . . ?
C1 C6 C7 C8 -168.83(12) . . . . ?
C5 C6 C7 C15 -103.93(15) . . . . ?
C1 C6 C7 C15 72.45(15) . . . . ?
N22 C7 C8 C13 -138.01(14) . . . . ?
C6 C7 C8 C13 -14.36(19) . . . . ?
C15 C7 C8 C13 103.53(15) . . . . ?
N22 C7 C8 C9 44.46(16) . . . . ?
C6 C7 C8 C9 168.12(12) . . . . ?
C15 C7 C8 C9 -74.00(15) . . . . ?
C13 C8 C9 C10 -0.6(2) . . . . ?
C7 C8 C9 C10 177.13(14) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C9 C8 C13 C12 0.1(2) . . . . ?
C7 C8 C13 C12 -177.48(13) . . . . ?
C9 C8 C13 S14 177.86(11) . . . . ?
C7 C8 C13 S14 0.3(2) . . . . ?
C11 C12 C13 C8 0.4(2) . . . . ?
C11 C12 C13 S14 -177.59(13) . . . . ?
C8 C13 S14 C5 11.66(14) . . . . ?
C12 C13 S14 C5 -170.41(11) . . . . ?
C6 C5 S14 C13 -11.26(14) . . . . ?
C4 C5 S14 C13 170.68(11) . . . . ?
N22 C7 C15 C16 -5.45(18) . . . . ?
C6 C7 C15 C16 -123.41(14) . . . . ?
C8 C7 C15 C16 113.53(14) . . . . ?
N22 C7 C15 C20 172.38(12) . . . . ?
C6 C7 C15 C20 54.42(16) . . . . ?
C8 C7 C15 C20 -68.63(15) . . . . ?
C20 C15 C16 C17 -2.9(2) . . . . ?
C7 C15 C16 C17 174.91(13) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C16 C17 C18 C19 2.6(2) . . . . ?
C16 C17 C18 Cl21 -175.89(11) . . . . ?
C17 C18 C19 C20 -2.9(2) . . . . ?
Cl21 C18 C19 C20 175.59(11) . . . . ?
C18 C19 C20 C15 0.3(2) . . . . ?
C16 C15 C20 C19 2.6(2) . . . . ?
C7 C15 C20 C19 -175.34(13) . . . . ?
C6 C7 N22 C23 -60.85(15) . . . . ?
C8 C7 N22 C23 65.60(15) . . . . ?
C15 C7 N22 C23 -176.69(12) . . . . ?
C7 N22 C23 C24 171.84(12) . . . . ?
N22 C23 C24 N25 179.62(12) . . . . ?
C23 C24 N25 C32 -174.73(12) . . . . ?
C31 C26 C27 C28 -0.2(2) . . . . ?
C26 C27 C28 C29 0.0(2) . . . . ?
C27 C28 C29 C30 -0.1(2) . . . . ?
C28 C29 C30 C31 0.3(2) . . . . ?
C28 C29 C30 S39 -178.57(11) . . . . ?
C29 C30 C31 C26 -0.4(2) . . . . ?
S39 C30 C31 C26 178.35(11) . . . . ?
C29 C30 C31 C32 -178.18(12) . . . . ?
S39 C30 C31 C32 0.59(19) . . . . ?
C27 C26 C31 C30 0.3(2) . . . . ?
C27 C26 C31 C32 178.26(13) . . . . ?
C24 N25 C32 C33 60.08(15) . . . . ?
C24 N25 C32 C31 -65.19(14) . . . . ?
C24 N25 C32 C40 177.89(11) . . . . ?
C30 C31 C32 N25 105.11(14) . . . . ?
C26 C31 C32 N25 -72.65(15) . . . . ?
C30 C31 C32 C33 -17.62(18) . . . . ?
C26 C31 C32 C33 164.63(12) . . . . ?
C30 C31 C32 C40 -137.51(13) . . . . ?
C26 C31 C32 C40 44.73(15) . . . . ?
N25 C32 C33 C38 -101.28(15) . . . . ?
C31 C32 C33 C38 19.94(18) . . . . ?
C40 C32 C33 C38 140.13(13) . . . . ?
N25 C32 C33 C34 74.28(15) . . . . ?
C31 C32 C33 C34 -164.50(12) . . . . ?
C40 C32 C33 C34 -44.31(15) . . . . ?
C38 C33 C34 C35 0.2(2) . . . . ?
C32 C33 C34 C35 -175.67(13) . . . . ?
C33 C34 C35 C36 0.2(2) . . . . ?
C34 C35 C36 C37 -0.5(2) . . . . ?
C35 C36 C37 C38 0.5(2) . . . . ?
C34 C33 C38 C37 -0.3(2) . . . . ?
C32 C33 C38 C37 175.26(12) . . . . ?
C34 C33 C38 S39 179.44(10) . . . . ?
C32 C33 C38 S39 -4.97(19) . . . . ?
C36 C37 C38 C33 0.0(2) . . . . ?
C36 C37 C38 S39 -179.81(11) . . . . ?
C31 C30 S39 C38 12.82(13) . . . . ?
C29 C30 S39 C38 -168.35(10) . . . . ?
C33 C38 S39 C30 -10.67(13) . . . . ?
C37 C38 S39 C30 169.11(10) . . . . ?
N25 C32 C40 C41 8.62(17) . . . . ?
C33 C32 C40 C41 128.08(13) . . . . ?
C31 C32 C40 C41 -107.86(14) . . . . ?
N25 C32 C40 C45 -170.61(11) . . . . ?
C33 C32 C40 C45 -51.15(15) . . . . ?
C31 C32 C40 C45 72.91(15) . . . . ?
C45 C40 C41 C42 3.0(2) . . . . ?
C32 C40 C41 C42 -176.24(12) . . . . ?
C40 C41 C42 C43 -1.3(2) . . . . ?
C41 C42 C43 C44 -1.3(2) . . . . ?
C41 C42 C43 Cl46 178.89(10) . . . . ?
C42 C43 C44 C45 2.1(2) . . . . ?
Cl46 C43 C44 C45 -178.14(10) . . . . ?
C43 C44 C45 C40 -0.3(2) . . . . ?
C41 C40 C45 C44 -2.2(2) . . . . ?
C32 C40 C45 C44 177.04(12) . . . . ?
C52 N47 C48 C49 2.5(3) . . . . ?
N47 C48 C49 C50 -1.7(3) . . . . ?
N47 C48 C49 C53 177.1(2) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C53 C49 C50 C51 -178.54(18) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C48 N47 C52 C51 -2.1(3) . . . . ?
C50 C51 C52 N47 0.9(3) . . . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.052


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 3-methylpyridine'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C_SClPYR
_database_code_depnum_ccdc_archive 'CCDC 2463136'
loop_
_audit_author_name
_audit_author_address
'Mino Caira'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
"N,N'-bis(9-(4-chlorophenyl)-9-thioxanthenyl)ethylenediamine pyridine clathrate"
_chemical_name_common            none
_chemical_melting_point          'desolvation at 336 K'
_chemical_formula_moiety         'C40 H30 Cl2 N2 S2, C5 H5 N'
_chemical_formula_sum            'C45 H35 Cl2 N3 S2'
_chemical_formula_weight         752.78

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.031(2)
_cell_length_b                   11.772(2)
_cell_length_c                   28.132(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.860(7)
_cell_angle_gamma                90
_cell_volume                     3648.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9036
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.331
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_T_max  0.7231
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE SCXRD diffractometer'
_diffrn_measurement_method       'omega-and phi-scans, width 0.80 deg.'
_diffrn_detector_area_resol_mean n/a
_diffrn_reflns_number            139350
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9098
_reflns_number_gt                8276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2019.1-0, Bruker (2019).'
_computing_cell_refinement       
'SAINT V8.40A, Bruker AXS Inc.Madison (WI), USA.'
_computing_data_reduction        
'SAINT V8.40A, Bruker AXS Inc.Madison (WI), USA.'
_computing_structure_solution    'SHELXS-Version 2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+2.3210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9098
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.26723(11) 0.98259(11) 0.33028(4) 0.0202(2) Uani 1 1 d . . . . .
H1 H 0.286098 0.917733 0.349338 0.024 Uiso 1 1 calc R U . . .
C2 C 0.20075(12) 1.06995(12) 0.34919(5) 0.0242(3) Uani 1 1 d . . . . .
H2 H 0.174921 1.064867 0.380837 0.029 Uiso 1 1 calc R U . . .
C3 C 0.17202(11) 1.16509(12) 0.32165(5) 0.0257(3) Uani 1 1 d . . . . .
H3 H 0.126554 1.225436 0.334389 0.031 Uiso 1 1 calc R U . . .
C4 C 0.20986(11) 1.17154(11) 0.27566(5) 0.0234(3) Uani 1 1 d . . . . .
H4 H 0.189373 1.236135 0.256673 0.028 Uiso 1 1 calc R U . . .
C5 C 0.27846(11) 1.08326(10) 0.25672(4) 0.0173(2) Uani 1 1 d . . . . .
C6 C 0.30753(10) 0.98705(10) 0.28381(4) 0.0152(2) Uani 1 1 d . . . . .
C7 C 0.38347(10) 0.88616(10) 0.26770(4) 0.0132(2) Uani 1 1 d . . . . .
C8 C 0.42574(10) 0.89459(10) 0.21640(4) 0.0144(2) Uani 1 1 d . . . . .
C9 C 0.49286(11) 0.80272(11) 0.19989(4) 0.0192(2) Uani 1 1 d . . . . .
H9 H 0.506779 0.739008 0.220166 0.023 Uiso 1 1 calc R U . . .
C10 C 0.53955(12) 0.80155(12) 0.15511(5) 0.0241(3) Uani 1 1 d . . . . .
H10 H 0.584884 0.738072 0.145056 0.029 Uiso 1 1 calc R U . . .
C11 C 0.51954(13) 0.89418(13) 0.12492(5) 0.0253(3) Uani 1 1 d . . . . .
H11 H 0.551358 0.894401 0.094157 0.030 Uiso 1 1 calc R U . . .
C12 C 0.45328(12) 0.98552(12) 0.13996(4) 0.0224(3) Uani 1 1 d . . . . .
H12 H 0.439104 1.048575 0.119353 0.027 Uiso 1 1 calc R U . . .
C13 C 0.40642(11) 0.98616(10) 0.18563(4) 0.0165(2) Uani 1 1 d . . . . .
S14 S 0.32496(3) 1.10834(3) 0.19913(2) 0.02338(8) Uani 1 1 d . . . . .
C15 C 0.30498(10) 0.77851(10) 0.27008(4) 0.0144(2) Uani 1 1 d . . . . .
C16 C 0.32895(11) 0.69090(10) 0.30233(4) 0.0175(2) Uani 1 1 d . . . . .
H16 H 0.395404 0.697482 0.324971 0.021 Uiso 1 1 calc R U . . .
C17 C 0.25668(11) 0.59319(11) 0.30195(5) 0.0194(2) Uani 1 1 d . . . . .
H17 H 0.273869 0.533453 0.323973 0.023 Uiso 1 1 calc R U . . .
C18 C 0.15973(11) 0.58504(10) 0.26896(5) 0.0189(2) Uani 1 1 d . . . . .
C19 C 0.13258(11) 0.67168(11) 0.23674(4) 0.0199(2) Uani 1 1 d . . . . .
H19 H 0.065288 0.665225 0.214477 0.024 Uiso 1 1 calc R U . . .
C20 C 0.20533(11) 0.76796(11) 0.23755(4) 0.0178(2) Uani 1 1 d . . . . .
H20 H 0.187195 0.827731 0.215645 0.021 Uiso 1 1 calc R U . . .
Cl53 Cl 0.06915(3) 0.46341(3) 0.26718(2) 0.02715(8) Uani 1 1 d . . . . .
N22 N 0.48901(9) 0.87758(9) 0.30225(3) 0.01397(18) Uani 1 1 d . . . . .
C23 C 0.57125(11) 0.97549(10) 0.29952(4) 0.0164(2) Uani 1 1 d . . . . .
H23A H 0.529565 1.044842 0.310093 0.020 Uiso 1 1 calc R U . . .
H23B H 0.592738 0.986921 0.266104 0.020 Uiso 1 1 calc R U . . .
C24 C 0.68603(10) 0.95675(10) 0.33055(4) 0.0156(2) Uani 1 1 d . . . . .
H24A H 0.719622 0.880670 0.324006 0.019 Uiso 1 1 calc R U . . .
H24B H 0.747475 1.014213 0.322739 0.019 Uiso 1 1 calc R U . . .
N25 N 0.66077(9) 0.96532(9) 0.38118(3) 0.01431(19) Uani 1 1 d . . . . .
C26 C 0.69684(12) 1.02391(11) 0.49547(4) 0.0201(2) Uani 1 1 d . . . . .
H26 H 0.726001 1.097622 0.488378 0.024 Uiso 1 1 calc R U . . .
C27 C 0.63554(13) 1.00695(12) 0.53699(5) 0.0248(3) Uani 1 1 d . . . . .
H27 H 0.623088 1.069086 0.557734 0.030 Uiso 1 1 calc R U . . .
C28 C 0.59263(12) 0.90030(13) 0.54827(4) 0.0248(3) Uani 1 1 d . . . . .
H28 H 0.549258 0.889444 0.576252 0.030 Uiso 1 1 calc R U . . .
C29 C 0.61341(12) 0.80975(12) 0.51849(4) 0.0222(3) Uani 1 1 d . . . . .
H29 H 0.586009 0.735926 0.526375 0.027 Uiso 1 1 calc R U . . .
C30 C 0.67495(11) 0.82675(11) 0.47660(4) 0.0174(2) Uani 1 1 d . . . . .
C31 C 0.71629(10) 0.93439(10) 0.46398(4) 0.0155(2) Uani 1 1 d . . . . .
C32 C 0.76851(10) 0.95538(10) 0.41496(4) 0.0134(2) Uani 1 1 d . . . . .
C33 C 0.85035(10) 0.85701(10) 0.39983(4) 0.0144(2) Uani 1 1 d . . . . .
C34 C 0.94669(11) 0.87504(11) 0.36990(4) 0.0175(2) Uani 1 1 d . . . . .
H34 H 0.969235 0.950651 0.362510 0.021 Uiso 1 1 calc R U . . .
C35 C 1.00976(11) 0.78535(11) 0.35084(5) 0.0214(2) Uani 1 1 d . . . . .
H35 H 1.072779 0.799909 0.329843 0.026 Uiso 1 1 calc R U . . .
C36 C 0.98079(12) 0.67417(12) 0.36245(5) 0.0228(3) Uani 1 1 d . . . . .
H36 H 1.025193 0.612583 0.350129 0.027 Uiso 1 1 calc R U . . .
C37 C 0.88692(12) 0.65396(11) 0.39204(5) 0.0212(2) Uani 1 1 d . . . . .
H37 H 0.867290 0.578219 0.400420 0.025 Uiso 1 1 calc R U . . .
C38 C 0.82075(10) 0.74449(10) 0.40967(4) 0.0168(2) Uani 1 1 d . . . . .
S39 S 0.69280(3) 0.70688(3) 0.44065(2) 0.02208(8) Uani 1 1 d . . . . .
C40 C 0.84002(10) 1.06702(10) 0.41630(4) 0.0144(2) Uani 1 1 d . . . . .
C41 C 0.79517(11) 1.16607(10) 0.39510(4) 0.0179(2) Uani 1 1 d . . . . .
H41 H 0.717849 1.165330 0.378648 0.022 Uiso 1 1 calc R U . . .
C42 C 0.86223(12) 1.26670(11) 0.39766(5) 0.0219(2) Uani 1 1 d . . . . .
H42 H 0.831441 1.333883 0.382755 0.026 Uiso 1 1 calc R U . . .
C43 C 0.97414(12) 1.26725(11) 0.42222(5) 0.0212(2) Uani 1 1 d . . . . .
C44 C 1.02009(11) 1.17064(11) 0.44494(4) 0.0195(2) Uani 1 1 d . . . . .
H44 H 1.096012 1.172538 0.462420 0.023 Uiso 1 1 calc R U . . .
C45 C 0.95257(11) 1.07117(11) 0.44155(4) 0.0171(2) Uani 1 1 d . . . . .
H45 H 0.983465 1.004347 0.456719 0.021 Uiso 1 1 calc R U . . .
Cl46 Cl 1.05931(3) 1.39198(3) 0.42570(2) 0.03428(9) Uani 1 1 d . . . . .
N47 N 0.41798(11) 0.61238(10) 0.46337(5) 0.0278(3) Uani 1 1 d . . . . .
C48 C 0.34909(13) 0.55996(12) 0.49449(5) 0.0282(3) Uani 1 1 d . . . . .
H48 H 0.386109 0.504543 0.515025 0.034 Uiso 1 1 calc R U . . .
C49 C 0.22658(13) 0.58225(13) 0.49834(5) 0.0285(3) Uani 1 1 d . . . . .
H49 H 0.181162 0.542850 0.520953 0.034 Uiso 1 1 calc R U . . .
C50 C 0.17171(13) 0.66272(13) 0.46875(5) 0.0295(3) Uani 1 1 d . . . . .
H50 H 0.087934 0.680009 0.470514 0.035 Uiso 1 1 calc R U . . .
C51 C 0.24220(14) 0.71759(13) 0.43640(5) 0.0308(3) Uani 1 1 d . . . . .
H51 H 0.207576 0.773492 0.415490 0.037 Uiso 1 1 calc R U . . .
C52 C 0.36363(13) 0.68968(13) 0.43504(5) 0.0275(3) Uani 1 1 d . . . . .
H52 H 0.410998 0.727713 0.412665 0.033 Uiso 1 1 calc R U . . .
H22 H 0.5299(14) 0.8154(14) 0.2955(5) 0.019(4) Uiso 1 1 d . . . . .
H25 H 0.6079(15) 0.9150(14) 0.3882(6) 0.020(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3847(18) . ?
C1 C6 1.4027(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4059(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3935(17) . ?
C5 S14 1.7487(13) . ?
C6 C7 1.5347(16) . ?
C7 N22 1.4821(14) . ?
C7 C15 1.5381(16) . ?
C7 C8 1.5418(15) . ?
C8 C13 1.3922(16) . ?
C8 C9 1.4028(16) . ?
C9 C10 1.3847(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.4085(17) . ?
C12 H12 0.9500 . ?
C13 S14 1.7477(13) . ?
C15 C16 1.3902(16) . ?
C15 C20 1.4003(16) . ?
C16 C17 1.3992(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3839(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.3872(19) . ?
C18 Cl53 1.7453(12) . ?
C19 C20 1.3883(17) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N22 C23 1.4711(15) . ?
N22 H22 0.885(16) . ?
C23 C24 1.5179(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N25 1.4681(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N25 C32 1.4888(15) . ?
N25 H25 0.861(17) . ?
C26 C27 1.3930(17) . ?
C26 C31 1.4000(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.3821(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.4032(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.3985(17) . ?
C30 S39 1.7530(13) . ?
C31 C32 1.5409(15) . ?
C32 C40 1.5322(16) . ?
C32 C33 1.5412(16) . ?
C33 C38 1.3953(17) . ?
C33 C34 1.4045(16) . ?
C34 C35 1.3868(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.3900(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.3812(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.3967(17) . ?
C37 H37 0.9500 . ?
C38 S39 1.7522(12) . ?
C40 C41 1.3893(17) . ?
C40 C45 1.4001(16) . ?
C41 C42 1.3965(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.3841(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.3881(19) . ?
C43 Cl46 1.7433(13) . ?
C44 C45 1.3885(17) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
N47 C52 1.3322(19) . ?
N47 C48 1.3384(19) . ?
C48 C49 1.386(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?

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
C2 C1 C6 121.93(12) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C1 C2 C3 119.65(12) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.70(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.52(13) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.46(12) . . ?
C6 C5 S14 125.01(9) . . ?
C4 C5 S14 114.49(10) . . ?
C5 C6 C1 117.72(11) . . ?
C5 C6 C7 125.56(10) . . ?
C1 C6 C7 116.70(11) . . ?
N22 C7 C6 106.36(9) . . ?
N22 C7 C15 109.92(9) . . ?
C6 C7 C15 107.94(9) . . ?
N22 C7 C8 110.72(9) . . ?
C6 C7 C8 114.93(9) . . ?
C15 C7 C8 106.90(9) . . ?
C13 C8 C9 117.26(11) . . ?
C13 C8 C7 126.00(10) . . ?
C9 C8 C7 116.71(10) . . ?
C10 C9 C8 122.36(12) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 119.48(12) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 119.59(12) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.56(12) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.75(11) . . ?
C8 C13 S14 124.50(9) . . ?
C12 C13 S14 114.75(9) . . ?
C13 S14 C5 103.90(6) . . ?
C16 C15 C20 118.57(11) . . ?
C16 C15 C7 123.39(10) . . ?
C20 C15 C7 118.03(10) . . ?
C15 C16 C17 121.01(11) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.88(12) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.45(11) . . ?
C17 C18 Cl53 119.88(10) . . ?
C19 C18 Cl53 118.67(10) . . ?
C18 C19 C20 118.93(11) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C15 121.16(11) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C23 N22 C7 112.25(9) . . ?
C23 N22 H22 108.3(10) . . ?
C7 N22 H22 107.9(10) . . ?
N22 C23 C24 110.79(10) . . ?
N22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N25 C24 C23 110.78(9) . . ?
N25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
N25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 N25 C32 115.45(9) . . ?
C24 N25 H25 109.8(10) . . ?
C32 N25 H25 109.1(11) . . ?
C27 C26 C31 121.25(12) . . ?
C27 C26 H26 119.4 . . ?
C31 C26 H26 119.4 . . ?
C28 C27 C26 120.54(12) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.45(12) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.06(12) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 121.33(11) . . ?
C31 C30 S39 122.37(9) . . ?
C29 C30 S39 116.27(10) . . ?
C30 C31 C26 117.33(11) . . ?
C30 C31 C32 120.92(10) . . ?
C26 C31 C32 121.43(11) . . ?
N25 C32 C40 109.99(9) . . ?
N25 C32 C31 105.18(9) . . ?
C40 C32 C31 109.30(9) . . ?
N25 C32 C33 110.04(9) . . ?
C40 C32 C33 110.08(9) . . ?
C31 C32 C33 112.14(9) . . ?
C38 C33 C34 117.00(11) . . ?
C38 C33 C32 120.82(10) . . ?
C34 C33 C32 121.54(10) . . ?
C35 C34 C33 121.73(12) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 120.02(12) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.46(12) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.23(12) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 121.48(11) . . ?
C33 C38 S39 122.74(9) . . ?
C37 C38 S39 115.60(9) . . ?
C38 S39 C30 101.53(6) . . ?
C41 C40 C45 118.44(11) . . ?
C41 C40 C32 122.50(10) . . ?
C45 C40 C32 119.00(10) . . ?
C40 C41 C42 120.89(11) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 119.12(12) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 121.47(12) . . ?
C42 C43 Cl46 119.78(10) . . ?
C44 C43 Cl46 118.74(10) . . ?
C43 C44 C45 118.49(11) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C40 121.55(11) . . ?
C44 C45 H45 119.2 . . ?
C40 C45 H45 119.2 . . ?
C52 N47 C48 116.93(13) . . ?
N47 C48 C49 123.47(14) . . ?
N47 C48 H48 118.3 . . ?
C49 C48 H48 118.3 . . ?
C50 C49 C48 118.84(13) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C49 C50 C51 118.18(13) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C52 C51 C50 118.94(14) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
N47 C52 C51 123.63(14) . . ?
N47 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.29(19) . . . . ?
C1 C2 C3 C4 0.10(19) . . . . ?
C2 C3 C4 C5 -0.79(19) . . . . ?
C3 C4 C5 C6 1.10(19) . . . . ?
C3 C4 C5 S14 -177.04(10) . . . . ?
C4 C5 C6 C1 -0.69(17) . . . . ?
S14 C5 C6 C1 177.23(9) . . . . ?
C4 C5 C6 C7 -178.81(11) . . . . ?
S14 C5 C6 C7 -0.88(17) . . . . ?
C2 C1 C6 C5 0.01(18) . . . . ?
C2 C1 C6 C7 178.29(11) . . . . ?
C5 C6 C7 N22 120.99(12) . . . . ?
C1 C6 C7 N22 -57.14(13) . . . . ?
C5 C6 C7 C15 -121.09(12) . . . . ?
C1 C6 C7 C15 60.78(13) . . . . ?
C5 C6 C7 C8 -1.91(16) . . . . ?
C1 C6 C7 C8 179.96(10) . . . . ?
N22 C7 C8 C13 -116.98(12) . . . . ?
C6 C7 C8 C13 3.55(16) . . . . ?
C15 C7 C8 C13 123.30(12) . . . . ?
N22 C7 C8 C9 61.02(13) . . . . ?
C6 C7 C8 C9 -178.45(10) . . . . ?
C15 C7 C8 C9 -58.70(13) . . . . ?
C13 C8 C9 C10 0.42(18) . . . . ?
C7 C8 C9 C10 -177.76(11) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C9 C8 C13 C12 -0.22(17) . . . . ?
C7 C8 C13 C12 177.78(11) . . . . ?
C9 C8 C13 S14 179.74(9) . . . . ?
C7 C8 C13 S14 -2.27(17) . . . . ?
C11 C12 C13 C8 -0.18(19) . . . . ?
C11 C12 C13 S14 179.86(10) . . . . ?
C8 C13 S14 C5 -0.49(12) . . . . ?
C12 C13 S14 C5 179.47(9) . . . . ?
C6 C5 S14 C13 2.01(12) . . . . ?
C4 C5 S14 C13 -179.95(9) . . . . ?
N22 C7 C15 C16 3.37(15) . . . . ?
C6 C7 C15 C16 -112.24(12) . . . . ?
C8 C7 C15 C16 123.60(12) . . . . ?
N22 C7 C15 C20 -175.72(10) . . . . ?
C6 C7 C15 C20 68.68(13) . . . . ?
C8 C7 C15 C20 -55.48(13) . . . . ?
C20 C15 C16 C17 1.09(17) . . . . ?
C7 C15 C16 C17 -177.99(11) . . . . ?
C15 C16 C17 C18 -0.38(18) . . . . ?
C16 C17 C18 C19 -0.48(18) . . . . ?
C16 C17 C18 Cl53 179.21(9) . . . . ?
C17 C18 C19 C20 0.58(18) . . . . ?
Cl53 C18 C19 C20 -179.11(9) . . . . ?
C18 C19 C20 C15 0.16(18) . . . . ?
C16 C15 C20 C19 -0.98(17) . . . . ?
C7 C15 C20 C19 178.15(10) . . . . ?
C6 C7 N22 C23 -66.77(11) . . . . ?
C15 C7 N22 C23 176.63(9) . . . . ?
C8 C7 N22 C23 58.74(12) . . . . ?
C7 N22 C23 C24 -172.57(9) . . . . ?
N22 C23 C24 N25 -72.00(12) . . . . ?
C23 C24 N25 C32 -176.41(9) . . . . ?
C31 C26 C27 C28 0.3(2) . . . . ?
C26 C27 C28 C29 1.4(2) . . . . ?
C27 C28 C29 C30 -1.5(2) . . . . ?
C28 C29 C30 C31 -0.07(19) . . . . ?
C28 C29 C30 S39 -178.34(10) . . . . ?
C29 C30 C31 C26 1.75(18) . . . . ?
S39 C30 C31 C26 179.91(9) . . . . ?
C29 C30 C31 C32 -171.85(11) . . . . ?
S39 C30 C31 C32 6.31(16) . . . . ?
C27 C26 C31 C30 -1.87(18) . . . . ?
C27 C26 C31 C32 171.70(12) . . . . ?
C24 N25 C32 C40 77.31(12) . . . . ?
C24 N25 C32 C31 -165.11(9) . . . . ?
C24 N25 C32 C33 -44.13(13) . . . . ?
C30 C31 C32 N25 78.77(13) . . . . ?
C26 C31 C32 N25 -94.56(13) . . . . ?
C30 C31 C32 C40 -163.17(10) . . . . ?
C26 C31 C32 C40 23.50(15) . . . . ?
C30 C31 C32 C33 -40.82(14) . . . . ?
C26 C31 C32 C33 145.85(11) . . . . ?
N25 C32 C33 C38 -78.45(13) . . . . ?
C40 C32 C33 C38 160.16(10) . . . . ?
C31 C32 C33 C38 38.25(14) . . . . ?
N25 C32 C33 C34 92.14(13) . . . . ?
C40 C32 C33 C34 -29.25(14) . . . . ?
C31 C32 C33 C34 -151.16(11) . . . . ?
C38 C33 C34 C35 0.08(17) . . . . ?
C32 C33 C34 C35 -170.85(11) . . . . ?
C33 C34 C35 C36 -2.10(19) . . . . ?
C34 C35 C36 C37 1.7(2) . . . . ?
C35 C36 C37 C38 0.8(2) . . . . ?
C34 C33 C38 C37 2.38(17) . . . . ?
C32 C33 C38 C37 173.38(11) . . . . ?
C34 C33 C38 S39 -172.56(9) . . . . ?
C32 C33 C38 S39 -1.55(16) . . . . ?
C36 C37 C38 C33 -2.85(19) . . . . ?
C36 C37 C38 S39 172.43(10) . . . . ?
C33 C38 S39 C30 -28.58(11) . . . . ?
C37 C38 S39 C30 156.20(10) . . . . ?
C31 C30 S39 C38 26.08(12) . . . . ?
C29 C30 S39 C38 -155.67(10) . . . . ?
N25 C32 C40 C41 10.44(15) . . . . ?
C31 C32 C40 C41 -104.56(12) . . . . ?
C33 C32 C40 C41 131.85(11) . . . . ?
N25 C32 C40 C45 -172.42(10) . . . . ?
C31 C32 C40 C45 72.58(13) . . . . ?
C33 C32 C40 C45 -51.01(13) . . . . ?
C45 C40 C41 C42 1.89(17) . . . . ?
C32 C40 C41 C42 179.04(11) . . . . ?
C40 C41 C42 C43 -0.78(19) . . . . ?
C41 C42 C43 C44 -1.07(19) . . . . ?
C41 C42 C43 Cl46 179.86(10) . . . . ?
C42 C43 C44 C45 1.73(19) . . . . ?
Cl46 C43 C44 C45 -179.20(9) . . . . ?
C43 C44 C45 C40 -0.56(18) . . . . ?
C41 C40 C45 C44 -1.21(17) . . . . ?
C32 C40 C45 C44 -178.47(10) . . . . ?
C52 N47 C48 C49 0.0(2) . . . . ?
N47 C48 C49 C50 -0.1(2) . . . . ?
C48 C49 C50 C51 0.0(2) . . . . ?
C49 C50 C51 C52 0.1(2) . . . . ?
C48 N47 C52 C51 0.1(2) . . . . ?
C50 C51 C52 N47 -0.1(2) . . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.046


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pyridine'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aq043
_database_code_depnum_ccdc_archive 'CCDC 2467552'
loop_
_audit_author_name
_audit_author_address
'Eric Hosten'
;Nelson Mandela University
South Africa
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
N,N'-bis(9-(4-chlorophenyl)-9-thioxanthenyl)-ethylenediamine
;
_chemical_name_common            ?
_chemical_temperature_decomposition 338.65
_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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2571(9)
_cell_length_b                   23.2434(19)
_cell_length_c                   29.357(3)
_cell_angle_alpha                113.227(4)
_cell_angle_beta                 94.356(4)
_cell_angle_gamma                90.072(4)
_cell_volume                     7034.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9724
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.48

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.339
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_power             70
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            394762
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28832
_reflns_number_gt                24209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2019/3 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material  
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'

_refine_special_details          
;All non-hydrogen atoms were refined anisotropically. Carbon-bound H atoms were
placed in calculated positions and were included in the refinement in the riding
model approximation, with Uiso(H) set to 1.2 Ueq(C).

The H atoms of the methyl group were allowed to rotate with a fixed angle
around the C---C bond to best fit the experimental electron density (HFIX 137
in the SHELXL program (Sheldrick, 2015b)), with Uiso(H) set to
1.5Ueq(C).

The nitrogen-bound H atoms were located on a difference map and refined
freely with all the N---H lengths restraint together with SADI.

A number of reflections with large differences between their observed and
calculated intensities were omitted. This is due to obstruction by the beam
stop.

Refined as a 2-component twin.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+23.3710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00074(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         28832
_refine_ls_number_parameters     1819
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1877
_refine_ls_wR_factor_gt          0.1697
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl11 Cl 1.14554(17) -0.07712(8) 0.43488(8) 0.0635(5) Uani 1 1 d . . . . .
Cl12 Cl 0.05650(17) 0.32748(8) 0.27303(7) 0.0542(4) Uani 1 1 d . . . . .
Cl21 Cl 0.95157(15) 0.56212(8) 0.23789(8) 0.0574(4) Uani 1 1 d . . . . .
Cl22 Cl -0.13520(16) -0.01702(7) 0.06367(7) 0.0558(4) Uani 1 1 d . . . . .
Cl31 Cl 0.99795(19) 0.41138(8) 0.41399(8) 0.0634(5) Uani 1 1 d . . . . .
Cl32 Cl 0.07457(16) 0.82805(8) 0.27462(8) 0.0575(5) Uani 1 1 d . . . . .
Cl41 Cl 0.93110(15) 1.05399(7) 0.21852(7) 0.0484(4) Uani 1 1 d . . . . .
Cl42 Cl -0.0051(2) 0.49749(8) 0.08919(8) 0.0695(5) Uani 1 1 d . . . . .
S11 S 0.89407(14) 0.23869(7) 0.50271(5) 0.0415(3) Uani 1 1 d . . . . .
S12 S 0.31532(16) -0.03034(8) 0.19381(7) 0.0498(4) Uani 1 1 d . . . . .
S21 S 0.69273(16) 0.26525(8) 0.29684(6) 0.0456(4) Uani 1 1 d . . . . .
S22 S 0.09765(13) 0.23280(7) -0.00728(5) 0.0380(3) Uani 1 1 d . . . . .
S31 S 0.72667(14) 0.79506(7) 0.45753(6) 0.0424(3) Uani 1 1 d . . . . .
S32 S 0.30891(16) 0.46854(7) 0.20364(6) 0.0467(4) Uani 1 1 d . . . . .
S41 S 0.70467(18) 0.78050(10) 0.30738(7) 0.0590(5) Uani 1 1 d . . . . .
S42 S 0.28142(14) 0.83714(6) 0.04718(6) 0.0412(3) Uani 1 1 d . . . . .
N5 N 0.5915(5) 0.5968(3) 0.0443(2) 0.0476(12) Uani 1 1 d . . . . .
N6 N 0.4160(5) 0.5535(3) 0.45637(19) 0.0461(12) Uani 1 1 d . . . . .
N11 N 0.7161(4) 0.0809(2) 0.36701(17) 0.0351(10) Uani 1 1 d D . . . .
N12 N 0.4826(4) 0.1413(2) 0.30314(17) 0.0328(10) Uani 1 1 d D . . . .
N21 N 0.5273(4) 0.3360(2) 0.19139(17) 0.0268(9) Uani 1 1 d D . . . .
N22 N 0.2852(4) 0.2147(2) 0.12889(17) 0.0317(9) Uani 1 1 d D . . . .
N31 N 0.6715(4) 0.6386(2) 0.38853(16) 0.0305(9) Uani 1 1 d D . . . .
N32 N 0.4954(4) 0.6391(2) 0.30736(16) 0.0279(9) Uani 1 1 d D . . . .
N41 N 0.5105(4) 0.8354(2) 0.19716(17) 0.0280(9) Uani 1 1 d D . . . .
N42 N 0.3345(4) 0.7491(2) 0.11705(16) 0.0293(9) Uani 1 1 d D . . . .
C11 C 0.8035(5) 0.1111(2) 0.40983(18) 0.0301(11) Uani 1 1 d . . . . .
C12 C 0.6363(6) 0.1254(3) 0.3566(2) 0.0423(14) Uani 1 1 d . . . . .
H12A H 0.684773 0.159666 0.354527 0.051 Uiso 1 1 calc R U . . .
H12B H 0.585014 0.144022 0.384412 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5602(6) 0.0945(3) 0.3096(2) 0.0422(14) Uani 1 1 d . . . . .
H13A H 0.610296 0.077184 0.281283 0.051 Uiso 1 1 calc R U . . .
H13B H 0.511854 0.059760 0.311034 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3815(5) 0.1173(2) 0.26558(19) 0.0270(10) Uani 1 1 d . . . . .
C21 C 0.6292(4) 0.3470(2) 0.22884(18) 0.0258(10) Uani 1 1 d . . . . .
C22 C 0.4461(5) 0.2829(3) 0.1853(2) 0.0338(12) Uani 1 1 d . . . . .
H22A H 0.399539 0.293633 0.214680 0.041 Uiso 1 1 calc R U . . .
H22B H 0.492361 0.245407 0.181827 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3628(5) 0.2698(3) 0.1387(2) 0.0373(12) Uani 1 1 d . . . . .
H23A H 0.313557 0.306616 0.143179 0.045 Uiso 1 1 calc R U . . .
H23B H 0.410199 0.262230 0.109902 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1953(4) 0.2013(2) 0.08620(19) 0.0275(10) Uani 1 1 d . . . . .
C31 C 0.7812(5) 0.6531(2) 0.42276(18) 0.0288(10) Uani 1 1 d . . . . .
C32 C 0.6904(5) 0.6168(3) 0.33587(19) 0.0324(11) Uani 1 1 d . . . . .
H32A H 0.751892 0.584620 0.327764 0.039 Uiso 1 1 calc R U . . .
H32B H 0.720234 0.652269 0.328849 0.039 Uiso 1 1 calc R U . . .
C33 C 0.5790(5) 0.5898(3) 0.3039(2) 0.0342(12) Uani 1 1 d . . . . .
H33A H 0.597921 0.567691 0.268909 0.041 Uiso 1 1 calc R U . . .
H33B H 0.541925 0.558884 0.314441 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3869(4) 0.6160(2) 0.27324(19) 0.0254(10) Uani 1 1 d . . . . .
C41 C 0.6187(4) 0.8490(3) 0.23212(19) 0.0277(11) Uani 1 1 d . . . . .
C42 C 0.4306(4) 0.7884(3) 0.2020(2) 0.0315(11) Uani 1 1 d . . . . .
H42A H 0.413646 0.801639 0.237251 0.038 Uiso 1 1 calc R U . . .
H42B H 0.470271 0.747770 0.191804 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3141(4) 0.7806(2) 0.16988(19) 0.0308(11) Uani 1 1 d . . . . .
H43A H 0.255635 0.755518 0.178627 0.037 Uiso 1 1 calc R U . . .
H43B H 0.280666 0.822166 0.176265 0.037 Uiso 1 1 calc R U . . .
C44 C 0.2236(4) 0.7309(2) 0.08267(18) 0.0258(10) Uani 1 1 d . . . . .
C51 C 0.6668(5) 0.5674(3) 0.0099(2) 0.0388(12) Uani 1 1 d . . . . .
C52 C 0.7122(6) 0.5941(3) -0.0201(2) 0.0497(15) Uani 1 1 d . . . . .
H52 H 0.767422 0.572736 -0.043507 0.060 Uiso 1 1 calc R U . . .
C53 C 0.6743(7) 0.6532(4) -0.0148(3) 0.0597(19) Uani 1 1 d . . . . .
H53 H 0.700610 0.672182 -0.035734 0.072 Uiso 1 1 calc R U . . .
C54 C 0.5997(7) 0.6833(3) 0.0205(3) 0.064(2) Uani 1 1 d . . . . .
H54 H 0.575335 0.724334 0.025374 0.077 Uiso 1 1 calc R U . . .
C55 C 0.5594(6) 0.6540(3) 0.0492(3) 0.0535(16) Uani 1 1 d . . . . .
H55 H 0.506411 0.675475 0.073600 0.064 Uiso 1 1 calc R U . . .
C57 C 0.6991(7) 0.5034(3) 0.0055(3) 0.0624(19) Uani 1 1 d . . . . .
H57A H 0.752707 0.485590 -0.021082 0.094 Uiso 1 1 calc R U . . .
H57B H 0.626709 0.476682 -0.002432 0.094 Uiso 1 1 calc R U . . .
H57C H 0.739229 0.505815 0.037026 0.094 Uiso 1 1 calc R U . . .
C61 C 0.3371(5) 0.5553(3) 0.4887(2) 0.0422(13) Uani 1 1 d . . . . .
C62 C 0.2898(6) 0.6114(3) 0.5199(3) 0.0538(17) Uani 1 1 d . . . . .
H62 H 0.232685 0.611502 0.542108 0.065 Uiso 1 1 calc R U . . .
C63 C 0.3276(7) 0.6664(4) 0.5176(3) 0.0602(19) Uani 1 1 d . . . . .
H63 H 0.298648 0.705285 0.538976 0.072 Uiso 1 1 calc R U . . .
C64 C 0.4080(7) 0.6644(4) 0.4840(3) 0.063(2) Uani 1 1 d . . . . .
H64 H 0.434606 0.701757 0.481424 0.075 Uiso 1 1 calc R U . . .
C65 C 0.4490(6) 0.6072(4) 0.4541(3) 0.0566(17) Uani 1 1 d . . . . .
H65 H 0.503587 0.605940 0.430592 0.068 Uiso 1 1 calc R U . . .
C67 C 0.3032(7) 0.4937(3) 0.4902(3) 0.0602(18) Uani 1 1 d . . . . .
H67A H 0.291680 0.461777 0.456210 0.090 Uiso 1 1 calc R U . . .
H67B H 0.228888 0.497751 0.506447 0.090 Uiso 1 1 calc R U . . .
H67C H 0.366673 0.481439 0.508949 0.090 Uiso 1 1 calc R U . . .
C111 C 0.8806(5) 0.1610(2) 0.4018(2) 0.0328(11) Uani 1 1 d . . . . .
C112 C 0.9212(5) 0.2176(2) 0.4402(2) 0.0349(12) Uani 1 1 d . . . . .
C113 C 0.9934(6) 0.2601(3) 0.4301(2) 0.0481(15) Uani 1 1 d . . . . .
H113 H 1.019423 0.298691 0.456313 0.058 Uiso 1 1 calc R U . . .
C114 C 1.0265(6) 0.2464(3) 0.3830(3) 0.0502(16) Uani 1 1 d . . . . .
H114 H 1.074746 0.275503 0.376573 0.060 Uiso 1 1 calc R U . . .
C115 C 0.9893(6) 0.1903(3) 0.3451(3) 0.0500(16) Uani 1 1 d . . . . .
H115 H 1.012138 0.180295 0.312444 0.060 Uiso 1 1 calc R U . . .
C116 C 0.9181(6) 0.1483(3) 0.3550(2) 0.0448(14) Uani 1 1 d . . . . .
H116 H 0.894296 0.109441 0.328717 0.054 Uiso 1 1 calc R U . . .
C121 C 0.7364(5) 0.1362(3) 0.45656(19) 0.0340(11) Uani 1 1 d . . . . .
C122 C 0.7727(5) 0.1897(3) 0.4988(2) 0.0371(12) Uani 1 1 d . . . . .
C123 C 0.7080(6) 0.2074(3) 0.5416(2) 0.0452(14) Uani 1 1 d . . . . .
H123 H 0.731482 0.244437 0.569854 0.054 Uiso 1 1 calc R U . . .
C124 C 0.6130(6) 0.1720(4) 0.5428(3) 0.0550(17) Uani 1 1 d . . . . .
H124 H 0.571998 0.183749 0.572089 0.066 Uiso 1 1 calc R U . . .
C125 C 0.5759(6) 0.1191(3) 0.5016(3) 0.0530(16) Uani 1 1 d . . . . .
H125 H 0.508338 0.095025 0.502355 0.064 Uiso 1 1 calc R U . . .
C126 C 0.6368(5) 0.1009(3) 0.4593(2) 0.0446(14) Uani 1 1 d . . . . .
H126 H 0.611186 0.063833 0.431413 0.053 Uiso 1 1 calc R U . . .
C131 C 0.8872(5) 0.0615(3) 0.41527(19) 0.0329(11) Uani 1 1 d . . . . .
C132 C 0.9915(5) 0.0814(3) 0.4464(2) 0.0401(13) Uani 1 1 d . . . . .
H132 H 1.010062 0.124991 0.463099 0.048 Uiso 1 1 calc R U . . .
C133 C 1.0689(5) 0.0390(3) 0.4536(2) 0.0437(14) Uani 1 1 d . . . . .
H133 H 1.138669 0.053148 0.475819 0.052 Uiso 1 1 calc R U . . .
C134 C 1.0428(6) -0.0250(3) 0.4278(2) 0.0417(13) Uani 1 1 d . . . . .
C135 C 0.9421(6) -0.0458(3) 0.3967(2) 0.0448(15) Uani 1 1 d . . . . .
H135 H 0.925987 -0.089490 0.378797 0.054 Uiso 1 1 calc R U . . .
C136 C 0.8619(5) -0.0024(3) 0.3911(2) 0.0396(13) Uani 1 1 d . . . . .
H136 H 0.789576 -0.016790 0.370589 0.047 Uiso 1 1 calc R U . . .
C141 C 0.3061(5) 0.0745(3) 0.2817(2) 0.0329(12) Uani 1 1 d . . . . .
C142 C 0.2776(5) 0.0116(3) 0.2542(2) 0.0382(13) Uani 1 1 d . . . . .
C143 C 0.2134(6) -0.0242(3) 0.2741(3) 0.0483(16) Uani 1 1 d . . . . .
H143 H 0.196479 -0.067473 0.254976 0.058 Uiso 1 1 calc R U . . .
C144 C 0.1752(6) 0.0039(4) 0.3216(3) 0.0535(17) Uani 1 1 d . . . . .
H144 H 0.132383 -0.020161 0.334973 0.064 Uiso 1 1 calc R U . . .
C145 C 0.1995(6) 0.0667(4) 0.3492(3) 0.0543(18) Uani 1 1 d . . . . .
H145 H 0.173990 0.086183 0.381726 0.065 Uiso 1 1 calc R U . . .
C146 C 0.2613(7) 0.1011(3) 0.3291(2) 0.0487(16) Uani 1 1 d . . . . .
H146 H 0.274494 0.144770 0.348028 0.058 Uiso 1 1 calc R U . . .
C151 C 0.4216(4) 0.0861(2) 0.21263(19) 0.0279(11) Uani 1 1 d . . . . .
C152 C 0.3963(5) 0.0251(3) 0.1802(2) 0.0317(11) Uani 1 1 d . . . . .
C153 C 0.4351(6) 0.0018(3) 0.1324(2) 0.0453(15) Uani 1 1 d . . . . .
H153 H 0.416257 -0.040384 0.110473 0.054 Uiso 1 1 calc R U . . .
C154 C 0.5011(5) 0.0402(3) 0.1168(2) 0.0440(14) Uani 1 1 d . . . . .
H154 H 0.527274 0.024363 0.084270 0.053 Uiso 1 1 calc R U . . .
C155 C 0.5288(5) 0.1020(3) 0.1492(2) 0.0417(14) Uani 1 1 d . . . . .
H155 H 0.575499 0.128405 0.139248 0.050 Uiso 1 1 calc R U . . .
C156 C 0.4872(6) 0.1241(3) 0.1958(2) 0.0385(13) Uani 1 1 d . . . . .
H156 H 0.503659 0.166732 0.217369 0.046 Uiso 1 1 calc R U . . .
C161 C 0.3044(5) 0.1727(3) 0.26725(19) 0.0291(11) Uani 1 1 d . . . . .
C162 C 0.1992(5) 0.1608(3) 0.2359(2) 0.0327(12) Uani 1 1 d . . . . .
H162 H 0.178826 0.119081 0.213259 0.039 Uiso 1 1 calc R U . . .
C163 C 0.1238(5) 0.2087(3) 0.2373(2) 0.0369(13) Uani 1 1 d . . . . .
H163 H 0.052523 0.199985 0.215932 0.044 Uiso 1 1 calc R U . . .
C164 C 0.1543(5) 0.2683(3) 0.2700(2) 0.0360(12) Uani 1 1 d . . . . .
C165 C 0.2567(6) 0.2828(3) 0.3002(2) 0.0388(13) Uani 1 1 d . . . . .
H165 H 0.276855 0.324920 0.321924 0.047 Uiso 1 1 calc R U . . .
C166 C 0.3327(5) 0.2339(3) 0.2988(2) 0.0366(13) Uani 1 1 d . . . . .
H166 H 0.404509 0.243393 0.319884 0.044 Uiso 1 1 calc R U . . .
C211 C 0.5873(4) 0.3654(3) 0.2815(2) 0.0296(11) Uani 1 1 d . . . . .
C212 C 0.6097(5) 0.3322(3) 0.3120(2) 0.0333(12) Uani 1 1 d . . . . .
C213 C 0.5687(6) 0.3551(3) 0.3598(2) 0.0442(15) Uani 1 1 d . . . . .
H213 H 0.585846 0.332806 0.380493 0.053 Uiso 1 1 calc R U . . .
C214 C 0.5060(6) 0.4076(3) 0.3773(2) 0.0476(16) Uani 1 1 d . . . . .
H214 H 0.478880 0.421918 0.409688 0.057 Uiso 1 1 calc R U . . .
C215 C 0.4813(6) 0.4407(3) 0.3471(2) 0.0457(15) Uani 1 1 d . . . . .
H215 H 0.437688 0.477968 0.358992 0.055 Uiso 1 1 calc R U . . .
C216 C 0.5203(5) 0.4191(3) 0.3003(2) 0.0352(12) Uani 1 1 d . . . . .
H216 H 0.501205 0.441515 0.279864 0.042 Uiso 1 1 calc R U . . .
C221 C 0.7028(4) 0.2884(2) 0.21066(19) 0.0277(11) Uani 1 1 d . . . . .
C222 C 0.7300(4) 0.2506(3) 0.2366(2) 0.0300(11) Uani 1 1 d . . . . .
C223 C 0.7936(5) 0.1963(3) 0.2142(3) 0.0433(15) Uani 1 1 d . . . . .
H223 H 0.814738 0.171599 0.232661 0.052 Uiso 1 1 calc R U . . .
C224 C 0.8261(5) 0.1776(3) 0.1670(3) 0.0469(16) Uani 1 1 d . . . . .
H224 H 0.865430 0.139394 0.151949 0.056 Uiso 1 1 calc R U . . .
C225 C 0.8008(5) 0.2157(3) 0.1413(2) 0.0429(14) Uani 1 1 d . . . . .
H225 H 0.825321 0.204400 0.108738 0.051 Uiso 1 1 calc R U . . .
C226 C 0.7403(5) 0.2696(3) 0.1630(2) 0.0356(12) Uani 1 1 d . . . . .
H226 H 0.723288 0.294958 0.144823 0.043 Uiso 1 1 calc R U . . .
C231 C 0.7085(4) 0.4021(2) 0.23002(19) 0.0237(10) Uani 1 1 d . . . . .
C232 C 0.6838(5) 0.4332(3) 0.1983(2) 0.0317(11) Uani 1 1 d . . . . .
H232 H 0.615868 0.420683 0.174942 0.038 Uiso 1 1 calc R U . . .
C233 C 0.7582(5) 0.4822(3) 0.2009(2) 0.0387(13) Uani 1 1 d . . . . .
H233 H 0.740795 0.503338 0.179399 0.046 Uiso 1 1 calc R U . . .
C234 C 0.8575(5) 0.5003(3) 0.2346(2) 0.0348(12) Uani 1 1 d . . . . .
C235 C 0.8839(5) 0.4704(3) 0.2664(2) 0.0350(12) Uani 1 1 d . . . . .
H235 H 0.952166 0.482917 0.289572 0.042 Uiso 1 1 calc R U . . .
C236 C 0.8079(5) 0.4213(3) 0.2636(2) 0.0328(12) Uani 1 1 d . . . . .
H236 H 0.825079 0.400529 0.285385 0.039 Uiso 1 1 calc R U . . .
C241 C 0.1165(4) 0.2582(2) 0.0935(2) 0.0286(10) Uani 1 1 d . . . . .
C242 C 0.0741(4) 0.2744(2) 0.0553(2) 0.0303(11) Uani 1 1 d . . . . .
C243 C -0.0001(5) 0.3258(3) 0.0648(2) 0.0392(13) Uani 1 1 d . . . . .
H243 H -0.028909 0.337039 0.038267 0.047 Uiso 1 1 calc R U . . .
C244 C -0.0313(6) 0.3597(3) 0.1120(3) 0.0457(15) Uani 1 1 d . . . . .
H244 H -0.081895 0.394183 0.118006 0.055 Uiso 1 1 calc R U . . .
C245 C 0.0104(5) 0.3438(3) 0.1506(2) 0.0418(14) Uani 1 1 d . . . . .
H245 H -0.011032 0.367411 0.183316 0.050 Uiso 1 1 calc R U . . .
C246 C 0.0839(5) 0.2935(3) 0.1416(2) 0.0376(12) Uani 1 1 d . . . . .
H246 H 0.112499 0.282639 0.168389 0.045 Uiso 1 1 calc R U . . .
C251 C 0.2616(4) 0.1799(2) 0.0390(2) 0.0304(11) Uani 1 1 d . . . . .
C252 C 0.2231(5) 0.1899(2) -0.0032(2) 0.0314(11) Uani 1 1 d . . . . .
C253 C 0.2831(5) 0.1647(3) -0.0467(2) 0.0423(13) Uani 1 1 d . . . . .
H253 H 0.255644 0.171959 -0.075278 0.051 Uiso 1 1 calc R U . . .
C254 C 0.3813(6) 0.1295(3) -0.0478(2) 0.0437(14) Uani 1 1 d . . . . .
H254 H 0.421219 0.111900 -0.077406 0.052 Uiso 1 1 calc R U . . .
C255 C 0.4222(5) 0.1195(3) -0.0061(2) 0.0460(14) Uani 1 1 d . . . . .
H255 H 0.490905 0.095534 -0.006741 0.055 Uiso 1 1 calc R U . . .
C256 C 0.3628(5) 0.1444(3) 0.0368(2) 0.0378(12) Uani 1 1 d . . . . .
H256 H 0.391566 0.137310 0.065334 0.045 Uiso 1 1 calc R U . . .
C261 C 0.1135(4) 0.1452(2) 0.08152(19) 0.0270(10) Uani 1 1 d . . . . .
C262 C 0.1430(5) 0.1052(3) 0.1049(2) 0.0346(12) Uani 1 1 d . . . . .
H262 H 0.216396 0.111997 0.124798 0.041 Uiso 1 1 calc R U . . .
C263 C 0.0682(5) 0.0555(3) 0.0998(2) 0.0385(13) Uani 1 1 d . . . . .
H263 H 0.089126 0.029175 0.116849 0.046 Uiso 1 1 calc R U . . .
C264 C -0.0372(5) 0.0443(2) 0.0699(2) 0.0364(12) Uani 1 1 d . . . . .
C265 C -0.0674(5) 0.0817(3) 0.0446(2) 0.0361(12) Uani 1 1 d . . . . .
H265 H -0.138637 0.073177 0.023175 0.043 Uiso 1 1 calc R U . . .
C266 C 0.0078(5) 0.1322(3) 0.0509(2) 0.0360(12) Uani 1 1 d . . . . .
H266 H -0.013393 0.158499 0.033859 0.043 Uiso 1 1 calc R U . . .
C311 C 0.8656(5) 0.6949(3) 0.40938(19) 0.0307(11) Uani 1 1 d . . . . .
C312 C 0.8459(5) 0.7581(3) 0.4228(2) 0.0336(11) Uani 1 1 d . . . . .
C313 C 0.9174(5) 0.7963(3) 0.4082(2) 0.0418(13) Uani 1 1 d . . . . .
H313 H 0.904055 0.839837 0.419259 0.050 Uiso 1 1 calc R U . . .
C314 C 1.0070(5) 0.7702(3) 0.3778(2) 0.0410(13) Uani 1 1 d . . . . .
H314 H 1.054672 0.795639 0.367308 0.049 Uiso 1 1 calc R U . . .
C315 C 1.0277(5) 0.7068(3) 0.3624(2) 0.0406(13) Uani 1 1 d . . . . .
H315 H 1.089161 0.688638 0.341260 0.049 Uiso 1 1 calc R U . . .
C316 C 0.9583(5) 0.6700(3) 0.3782(2) 0.0324(11) Uani 1 1 d . . . . .
H316 H 0.973563 0.626684 0.367626 0.039 Uiso 1 1 calc R U . . .
C321 C 0.7408(5) 0.6869(2) 0.47565(19) 0.0308(11) Uani 1 1 d . . . . .
C322 C 0.7089(5) 0.7497(3) 0.4927(2) 0.0364(12) Uani 1 1 d . . . . .
C323 C 0.6607(6) 0.7792(3) 0.5383(2) 0.0460(14) Uani 1 1 d . . . . .
H323 H 0.639030 0.821691 0.549079 0.055 Uiso 1 1 calc R U . . .
C324 C 0.6445(6) 0.7462(3) 0.5679(2) 0.0483(15) Uani 1 1 d . . . . .
H324 H 0.608811 0.765632 0.598363 0.058 Uiso 1 1 calc R U . . .
C325 C 0.6799(6) 0.6855(3) 0.5531(2) 0.0485(16) Uani 1 1 d . . . . .
H325 H 0.671936 0.663545 0.573987 0.058 Uiso 1 1 calc R U . . .
C326 C 0.7275(5) 0.6562(3) 0.5075(2) 0.0386(12) Uani 1 1 d . . . . .
H326 H 0.751583 0.614101 0.497690 0.046 Uiso 1 1 calc R U . . .
C331 C 0.8381(5) 0.5911(2) 0.41840(18) 0.0311(11) Uani 1 1 d . . . . .
C332 C 0.9506(5) 0.5913(3) 0.4406(2) 0.0358(12) Uani 1 1 d . . . . .
H332 H 0.994294 0.629953 0.456971 0.043 Uiso 1 1 calc R U . . .
C333 C 1.0014(5) 0.5368(3) 0.4397(2) 0.0402(13) Uani 1 1 d . . . . .
H333 H 1.079084 0.537884 0.455254 0.048 Uiso 1 1 calc R U . . .
C334 C 0.9376(6) 0.4810(3) 0.4160(2) 0.0418(14) Uani 1 1 d . . . . .
C335 C 0.8234(6) 0.4789(3) 0.3937(2) 0.0409(13) Uani 1 1 d . . . . .
H335 H 0.779879 0.440172 0.377373 0.049 Uiso 1 1 calc R U . . .
C336 C 0.7738(5) 0.5350(3) 0.3959(2) 0.0374(12) Uani 1 1 d . . . . .
H336 H 0.694850 0.534448 0.381766 0.045 Uiso 1 1 calc R U . . .
C341 C 0.3160(4) 0.5742(3) 0.2923(2) 0.0285(11) Uani 1 1 d . . . . .
C342 C 0.2798(5) 0.5124(3) 0.2655(2) 0.0348(12) Uani 1 1 d . . . . .
C343 C 0.2155(5) 0.4785(3) 0.2871(3) 0.0443(15) Uani 1 1 d . . . . .
H343 H 0.192197 0.435804 0.268243 0.053 Uiso 1 1 calc R U . . .
C344 C 0.1868(6) 0.5080(3) 0.3360(2) 0.0450(15) Uani 1 1 d . . . . .
H344 H 0.143422 0.485638 0.350689 0.054 Uiso 1 1 calc R U . . .
C345 C 0.2215(5) 0.5702(4) 0.3635(2) 0.0441(15) Uani 1 1 d . . . . .
H345 H 0.201084 0.590643 0.396801 0.053 Uiso 1 1 calc R U . . .
C346 C 0.2862(5) 0.6024(3) 0.3421(2) 0.0405(13) Uani 1 1 d . . . . .
H346 H 0.311290 0.644684 0.361498 0.049 Uiso 1 1 calc R U . . .
C351 C 0.4192(4) 0.5825(2) 0.21891(19) 0.0262(10) Uani 1 1 d . . . . .
C352 C 0.3939(5) 0.5205(3) 0.1886(2) 0.0319(12) Uani 1 1 d . . . . .
C353 C 0.4330(6) 0.4943(3) 0.1401(2) 0.0424(14) Uani 1 1 d . . . . .
H353 H 0.416147 0.451416 0.119546 0.051 Uiso 1 1 calc R U . . .
C354 C 0.4966(5) 0.5322(3) 0.1229(2) 0.0440(15) Uani 1 1 d . . . . .
H354 H 0.521541 0.515122 0.090111 0.053 Uiso 1 1 calc R U . . .
C355 C 0.5233(5) 0.5939(4) 0.1528(2) 0.0439(15) Uani 1 1 d . . . . .
H355 H 0.567844 0.619138 0.140952 0.053 Uiso 1 1 calc R U . . .
C356 C 0.4854(5) 0.6192(3) 0.2000(2) 0.0378(13) Uani 1 1 d . . . . .
H356 H 0.503800 0.662011 0.220429 0.045 Uiso 1 1 calc R U . . .
C361 C 0.3105(4) 0.6715(3) 0.27573(19) 0.0282(11) Uani 1 1 d . . . . .
C362 C 0.2079(5) 0.6598(3) 0.2429(2) 0.0333(12) Uani 1 1 d . . . . .
H362 H 0.188299 0.618152 0.219975 0.040 Uiso 1 1 calc R U . . .
C363 C 0.1342(5) 0.7077(3) 0.2431(2) 0.0379(13) Uani 1 1 d . . . . .
H363 H 0.063739 0.699087 0.221232 0.045 Uiso 1 1 calc R U . . .
C364 C 0.1652(5) 0.7676(3) 0.2755(2) 0.0373(13) Uani 1 1 d . . . . .
C365 C 0.2645(6) 0.7817(3) 0.3086(2) 0.0405(13) Uani 1 1 d . . . . .
H365 H 0.283739 0.823580 0.331104 0.049 Uiso 1 1 calc R U . . .
C366 C 0.3370(5) 0.7323(3) 0.3084(2) 0.0372(13) Uani 1 1 d . . . . .
H366 H 0.405624 0.741179 0.331337 0.045 Uiso 1 1 calc R U . . .
C411 C 0.5862(5) 0.8739(3) 0.2864(2) 0.0316(11) Uani 1 1 d . . . . .
C412 C 0.6164(5) 0.8457(3) 0.3201(2) 0.0370(13) Uani 1 1 d . . . . .
C413 C 0.5795(6) 0.8723(3) 0.3686(2) 0.0476(16) Uani 1 1 d . . . . .
H413 H 0.603578 0.854125 0.391585 0.057 Uiso 1 1 calc R U . . .
C414 C 0.5099(7) 0.9236(4) 0.3835(2) 0.0537(18) Uani 1 1 d . . . . .
H414 H 0.484197 0.940329 0.416143 0.064 Uiso 1 1 calc R U . . .
C415 C 0.4776(7) 0.9505(3) 0.3505(2) 0.0496(16) Uani 1 1 d . . . . .
H415 H 0.428942 0.986043 0.360147 0.059 Uiso 1 1 calc R U . . .
C416 C 0.5162(6) 0.9256(3) 0.3029(2) 0.0393(13) Uani 1 1 d . . . . .
H416 H 0.493297 0.945034 0.280677 0.047 Uiso 1 1 calc R U . . .
C421 C 0.6911(5) 0.7896(3) 0.2148(2) 0.0321(12) Uani 1 1 d . . . . .
C422 C 0.7314(5) 0.7581(3) 0.2450(2) 0.0366(13) Uani 1 1 d . . . . .
C423 C 0.7961(5) 0.7042(3) 0.2244(3) 0.0488(16) Uani 1 1 d . . . . .
H423 H 0.824363 0.683225 0.244921 0.059 Uiso 1 1 calc R U . . .
C424 C 0.8200(6) 0.6807(3) 0.1761(3) 0.0496(17) Uani 1 1 d . . . . .
H424 H 0.862930 0.643295 0.162960 0.059 Uiso 1 1 calc R U . . .
C425 C 0.7816(6) 0.7113(3) 0.1458(3) 0.0462(15) Uani 1 1 d . . . . .
H425 H 0.798917 0.695442 0.111953 0.055 Uiso 1 1 calc R U . . .
C426 C 0.7184(5) 0.7646(3) 0.1654(2) 0.0380(13) Uani 1 1 d . . . . .
H426 H 0.692084 0.785341 0.144490 0.046 Uiso 1 1 calc R U . . .
C431 C 0.6958(4) 0.9015(2) 0.2273(2) 0.0268(10) Uani 1 1 d . . . . .
C432 C 0.6629(5) 0.9291(3) 0.1940(2) 0.0365(13) Uani 1 1 d . . . . .
H432 H 0.591332 0.915488 0.172924 0.044 Uiso 1 1 calc R U . . .
C433 C 0.7350(5) 0.9767(3) 0.1916(2) 0.0401(13) Uani 1 1 d . . . . .
H433 H 0.712328 0.995458 0.168928 0.048 Uiso 1 1 calc R U . . .
C434 C 0.8384(5) 0.9962(3) 0.2220(2) 0.0359(12) Uani 1 1 d . . . . .
C435 C 0.8727(5) 0.9686(3) 0.2554(2) 0.0377(13) Uani 1 1 d . . . . .
H435 H 0.944469 0.982041 0.276376 0.045 Uiso 1 1 calc R U . . .
C436 C 0.8003(5) 0.9213(3) 0.2573(2) 0.0331(12) Uani 1 1 d . . . . .
H436 H 0.823400 0.902272 0.279815 0.040 Uiso 1 1 calc R U . . .
C441 C 0.1387(4) 0.7856(2) 0.09583(19) 0.0295(11) Uani 1 1 d . . . . .
C442 C 0.1623(5) 0.8352(2) 0.0817(2) 0.0333(11) Uani 1 1 d . . . . .
C443 C 0.0912(5) 0.8873(2) 0.0961(2) 0.0392(13) Uani 1 1 d . . . . .
H443 H 0.104648 0.919747 0.085003 0.047 Uiso 1 1 calc R U . . .
C444 C 0.0008(6) 0.8918(3) 0.1267(2) 0.0472(15) Uani 1 1 d . . . . .
H444 H -0.046887 0.927658 0.136901 0.057 Uiso 1 1 calc R U . . .
C445 C -0.0199(5) 0.8446(3) 0.1421(2) 0.0416(14) Uani 1 1 d . . . . .
H445 H -0.081168 0.848141 0.163541 0.050 Uiso 1 1 calc R U . . .
C446 C 0.0476(5) 0.7919(3) 0.1269(2) 0.0335(11) Uani 1 1 d . . . . .
H446 H 0.031765 0.759399 0.137731 0.040 Uiso 1 1 calc R U . . .
C451 C 0.2631(4) 0.7119(2) 0.02990(19) 0.0291(10) Uani 1 1 d . . . . .
C452 C 0.2974(5) 0.7570(2) 0.0126(2) 0.0335(11) Uani 1 1 d . . . . .
C453 C 0.3462(5) 0.7407(3) -0.0328(2) 0.0395(13) Uani 1 1 d . . . . .
H453 H 0.368310 0.772501 -0.043567 0.047 Uiso 1 1 calc R U . . .
C454 C 0.3627(6) 0.6787(3) -0.0624(2) 0.0442(14) Uani 1 1 d . . . . .
H454 H 0.399202 0.667525 -0.092752 0.053 Uiso 1 1 calc R U . . .
C455 C 0.3247(5) 0.6327(3) -0.0468(2) 0.0384(13) Uani 1 1 d . . . . .
H455 H 0.331717 0.589671 -0.067410 0.046 Uiso 1 1 calc R U . . .
C456 C 0.2766(5) 0.6495(2) -0.0011(2) 0.0361(12) Uani 1 1 d . . . . .
H456 H 0.252436 0.617587 0.009130 0.043 Uiso 1 1 calc R U . . .
C461 C 0.1648(4) 0.6730(2) 0.08666(19) 0.0287(10) Uani 1 1 d . . . . .
C462 C 0.2252(5) 0.6385(2) 0.1096(2) 0.0363(12) Uani 1 1 d . . . . .
H462 H 0.303688 0.651577 0.124722 0.044 Uiso 1 1 calc R U . . .
C463 C 0.1729(6) 0.5851(3) 0.1110(2) 0.0439(14) Uani 1 1 d . . . . .
H463 H 0.215117 0.562204 0.127203 0.053 Uiso 1 1 calc R U . . .
C464 C 0.0599(6) 0.5655(3) 0.0887(2) 0.0402(13) Uani 1 1 d . . . . .
C465 C -0.0025(5) 0.5986(3) 0.0647(2) 0.0387(12) Uani 1 1 d . . . . .
H465 H -0.080282 0.584844 0.048988 0.046 Uiso 1 1 calc R U . . .
C466 C 0.0513(4) 0.6519(3) 0.0642(2) 0.0330(11) Uani 1 1 d . . . . .
H466 H 0.009038 0.674797 0.047926 0.040 Uiso 1 1 calc R U . . .
H11 H 0.755(5) 0.061(3) 0.3406(15) 0.039(16) Uiso 1 1 d D . . . .
H12 H 0.520(5) 0.171(2) 0.297(2) 0.034(16) Uiso 1 1 d D . . . .
H21 H 0.481(5) 0.368(2) 0.203(2) 0.036(17) Uiso 1 1 d D . . . .
H22 H 0.288(7) 0.225(4) 0.1611(10) 0.08(3) Uiso 1 1 d D . . . .
H31 H 0.634(5) 0.6739(17) 0.396(2) 0.037(16) Uiso 1 1 d D . . . .
H32 H 0.527(5) 0.667(2) 0.299(2) 0.039(18) Uiso 1 1 d D . . . .
H41 H 0.470(6) 0.870(2) 0.206(2) 0.048(19) Uiso 1 1 d D . . . .
H42 H 0.375(4) 0.775(2) 0.1085(18) 0.022(13) Uiso 1 1 d D . . . .


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 0.00 4.00 0.0890
2.00 0.00 1.00 0.0940
2.00 3.00 3.00 0.1630
1.00 0.00 -1.00 0.1130
0.00 0.00 1.00 0.0560
0.00 0.00 -1.00 0.0780
0.00 -4.00 1.00 0.2230
0.00 4.00 -1.00 0.2160
0.00 -3.00 2.00 0.2280
-1.00 0.00 1.00 0.1390
-2.00 -1.00 -4.00 0.1160
-2.00 0.00 -3.00 0.1000
-3.00 0.00 -2.00 0.1170

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl11 C134 1.736(6) . ?
Cl12 C164 1.741(6) . ?
Cl21 C234 1.751(5) . ?
Cl22 C264 1.744(6) . ?
Cl31 C334 1.737(6) . ?
Cl32 C364 1.744(6) . ?
Cl41 C434 1.740(6) . ?
Cl42 C464 1.746(6) . ?
S11 C122 1.746(6) . ?
S11 C112 1.755(6) . ?
S12 C142 1.740(7) . ?
S12 C152 1.763(6) . ?
S21 C212 1.736(6) . ?
S21 C222 1.749(6) . ?
S22 C242 1.747(6) . ?
S22 C252 1.753(5) . ?
S31 C312 1.760(6) . ?
S31 C322 1.762(6) . ?
S32 C352 1.746(6) . ?
S32 C342 1.754(6) . ?
S41 C412 1.743(7) . ?
S41 C422 1.744(7) . ?
S42 C452 1.752(5) . ?
S42 C442 1.753(6) . ?
N5 C55 1.334(8) . ?
N5 C51 1.339(7) . ?
N6 C65 1.329(9) . ?
N6 C61 1.339(8) . ?
N11 C11 1.467(7) . ?
N11 C12 1.475(7) . ?
N11 H11 0.88(2) . ?
N12 C13 1.456(7) . ?
N12 C14 1.465(7) . ?
N12 H12 0.88(2) . ?
N21 C21 1.476(6) . ?
N21 C22 1.480(7) . ?
N21 H21 0.88(2) . ?
N22 C23 1.468(7) . ?
N22 C24 1.480(6) . ?
N22 H22 0.88(2) . ?
N31 C32 1.458(7) . ?
N31 C31 1.481(6) . ?
N31 H31 0.88(2) . ?
N32 C33 1.463(7) . ?
N32 C34 1.473(6) . ?
N32 H32 0.88(2) . ?
N41 C42 1.469(7) . ?
N41 C41 1.480(6) . ?
N41 H41 0.88(2) . ?
N42 C43 1.468(7) . ?
N42 C44 1.493(6) . ?
N42 H42 0.88(2) . ?
C11 C121 1.523(7) . ?
C11 C131 1.539(7) . ?
C11 C111 1.549(8) . ?
C12 C13 1.480(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C141 1.536(7) . ?
C14 C151 1.538(7) . ?
C14 C161 1.541(7) . ?
C21 C221 1.524(7) . ?
C21 C211 1.546(7) . ?
C21 C231 1.548(7) . ?
C22 C23 1.524(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C251 1.531(7) . ?
C24 C241 1.547(7) . ?
C24 C261 1.550(7) . ?
C31 C311 1.535(7) . ?
C31 C331 1.540(7) . ?
C31 C321 1.543(7) . ?
C32 C33 1.484(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C361 1.531(7) . ?
C34 C341 1.546(7) . ?
C34 C351 1.547(7) . ?
C41 C421 1.529(8) . ?
C41 C411 1.539(8) . ?
C41 C431 1.554(7) . ?
C42 C43 1.523(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C441 1.531(6) . ?
C44 C451 1.535(7) . ?
C44 C461 1.548(7) . ?
C51 C52 1.385(9) . ?
C51 C57 1.490(9) . ?
C52 C53 1.391(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.353(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.398(9) . ?
C61 C67 1.498(9) . ?
C62 C63 1.375(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(11) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C111 C116 1.386(8) . ?
C111 C112 1.400(7) . ?
C112 C113 1.408(9) . ?
C113 C114 1.374(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.392(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.398(8) . ?
C121 C126 1.414(8) . ?
C122 C123 1.419(8) . ?
C123 C124 1.360(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.376(10) . ?
C124 H124 0.9500 . ?
C125 C126 1.382(9) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.387(8) . ?
C131 C132 1.390(8) . ?
C132 C133 1.384(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.396(9) . ?
C133 H133 0.9500 . ?
C134 C135 1.359(9) . ?
C135 C136 1.405(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.386(8) . ?
C141 C146 1.415(8) . ?
C142 C143 1.415(9) . ?
C143 C144 1.388(10) . ?
C143 H143 0.9500 . ?
C144 C145 1.376(11) . ?
C144 H144 0.9500 . ?
C145 C146 1.380(9) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C152 1.374(7) . ?
C151 C156 1.404(8) . ?
C152 C153 1.396(8) . ?
C153 C154 1.389(9) . ?
C153 H153 0.9500 . ?
C154 C155 1.392(9) . ?
C154 H154 0.9500 . ?
C155 C156 1.379(9) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C161 C166 1.378(8) . ?
C161 C162 1.399(7) . ?
C162 C163 1.390(8) . ?
C162 H162 0.9500 . ?
C163 C164 1.364(9) . ?
C163 H163 0.9500 . ?
C164 C165 1.355(8) . ?
C165 C166 1.412(8) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C211 C216 1.398(8) . ?
C211 C212 1.403(8) . ?
C212 C213 1.406(8) . ?
C213 C214 1.347(10) . ?
C213 H213 0.9500 . ?
C214 C215 1.399(10) . ?
C214 H214 0.9500 . ?
C215 C216 1.373(9) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.391(8) . ?
C221 C222 1.392(8) . ?
C222 C223 1.400(8) . ?
C223 C224 1.358(10) . ?
C223 H223 0.9500 . ?
C224 C225 1.389(10) . ?
C224 H224 0.9500 . ?
C225 C226 1.369(8) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.381(7) . ?
C231 C232 1.399(7) . ?
C232 C233 1.387(8) . ?
C232 H232 0.9500 . ?
C233 C234 1.383(8) . ?
C233 H233 0.9500 . ?
C234 C235 1.382(8) . ?
C235 C236 1.399(8) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.372(7) . ?
C241 C246 1.403(8) . ?
C242 C243 1.405(7) . ?
C243 C244 1.370(9) . ?
C243 H243 0.9500 . ?
C244 C245 1.375(9) . ?
C244 H244 0.9500 . ?
C245 C246 1.384(8) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C252 1.385(7) . ?
C251 C256 1.397(7) . ?
C252 C253 1.405(8) . ?
C253 C254 1.370(9) . ?
C253 H253 0.9500 . ?
C254 C255 1.382(9) . ?
C254 H254 0.9500 . ?
C255 C256 1.386(8) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C261 C262 1.383(7) . ?
C261 C266 1.393(7) . ?
C262 C263 1.382(8) . ?
C262 H262 0.9500 . ?
C263 C264 1.382(8) . ?
C263 H263 0.9500 . ?
C264 C265 1.377(8) . ?
C265 C266 1.390(8) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C311 C312 1.386(7) . ?
C311 C316 1.411(7) . ?
C312 C313 1.403(8) . ?
C313 C314 1.375(9) . ?
C313 H313 0.9500 . ?
C314 C315 1.387(8) . ?
C314 H314 0.9500 . ?
C315 C316 1.385(8) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.396(7) . ?
C321 C322 1.403(8) . ?
C322 C323 1.394(8) . ?
C323 C324 1.386(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.372(9) . ?
C324 H324 0.9500 . ?
C325 C326 1.391(8) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.379(8) . ?
C331 C336 1.381(8) . ?
C332 C333 1.383(8) . ?
C332 H332 0.9500 . ?
C333 C334 1.376(9) . ?
C333 H333 0.9500 . ?
C334 C335 1.390(9) . ?
C335 C336 1.399(8) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C342 1.381(8) . ?
C341 C346 1.414(8) . ?
C342 C343 1.418(8) . ?
C343 C344 1.391(10) . ?
C343 H343 0.9500 . ?
C344 C345 1.386(10) . ?
C344 H344 0.9500 . ?
C345 C346 1.387(9) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
C351 C352 1.379(8) . ?
C351 C356 1.422(8) . ?
C352 C353 1.414(8) . ?
C353 C354 1.397(10) . ?
C353 H353 0.9500 . ?
C354 C355 1.372(10) . ?
C354 H354 0.9500 . ?
C355 C356 1.378(9) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C361 C366 1.377(8) . ?
C361 C362 1.400(7) . ?
C362 C363 1.388(8) . ?
C362 H362 0.9500 . ?
C363 C364 1.366(9) . ?
C363 H363 0.9500 . ?
C364 C365 1.374(9) . ?
C365 C366 1.407(8) . ?
C365 H365 0.9500 . ?
C366 H366 0.9500 . ?
C411 C416 1.378(8) . ?
C411 C412 1.409(7) . ?
C412 C413 1.407(9) . ?
C413 C414 1.368(11) . ?
C413 H413 0.9500 . ?
C414 C415 1.375(10) . ?
C414 H414 0.9500 . ?
C415 C416 1.390(9) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C426 1.391(8) . ?
C421 C422 1.410(8) . ?
C422 C423 1.393(9) . ?
C423 C424 1.352(10) . ?
C423 H423 0.9500 . ?
C424 C425 1.388(10) . ?
C424 H424 0.9500 . ?
C425 C426 1.370(9) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C436 1.377(7) . ?
C431 C432 1.393(7) . ?
C432 C433 1.399(8) . ?
C432 H432 0.9500 . ?
C433 C434 1.371(9) . ?
C433 H433 0.9500 . ?
C434 C435 1.399(9) . ?
C435 C436 1.390(8) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C441 C446 1.394(7) . ?
C441 C442 1.401(7) . ?
C442 C443 1.391(7) . ?
C443 C444 1.383(9) . ?
C443 H443 0.9500 . ?
C444 C445 1.369(9) . ?
C444 H444 0.9500 . ?
C445 C446 1.377(8) . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
C451 C456 1.390(7) . ?
C451 C452 1.400(7) . ?
C452 C453 1.392(8) . ?
C453 C454 1.380(8) . ?
C453 H453 0.9500 . ?
C454 C455 1.398(9) . ?
C454 H454 0.9500 . ?
C455 C456 1.394(8) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C461 C462 1.385(7) . ?
C461 C466 1.388(7) . ?
C462 C463 1.389(8) . ?
C462 H462 0.9500 . ?
C463 C464 1.375(9) . ?
C463 H463 0.9500 . ?
C464 C465 1.391(8) . ?
C465 C466 1.386(8) . ?
C465 H465 0.9500 . ?
C466 H466 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C122 S11 C112 102.9(3) . . ?
C142 S12 C152 103.6(3) . . ?
C212 S21 C222 103.4(3) . . ?
C242 S22 C252 102.0(2) . . ?
C312 S31 C322 101.3(3) . . ?
C352 S32 C342 103.5(3) . . ?
C412 S41 C422 104.3(3) . . ?
C452 S42 C442 100.9(3) . . ?
C55 N5 C51 117.6(6) . . ?
C65 N6 C61 118.2(6) . . ?
C11 N11 C12 113.5(4) . . ?
C11 N11 H11 108(4) . . ?
C12 N11 H11 109(4) . . ?
C13 N12 C14 116.1(4) . . ?
C13 N12 H12 114(4) . . ?
C14 N12 H12 108(4) . . ?
C21 N21 C22 114.8(4) . . ?
C21 N21 H21 108(4) . . ?
C22 N21 H21 102(4) . . ?
C23 N22 C24 113.5(4) . . ?
C23 N22 H22 89(5) . . ?
C24 N22 H22 139(5) . . ?
C32 N31 C31 115.4(4) . . ?
C32 N31 H31 106(4) . . ?
C31 N31 H31 106(4) . . ?
C33 N32 C34 113.1(4) . . ?
C33 N32 H32 111(4) . . ?
C34 N32 H32 104(4) . . ?
C42 N41 C41 111.9(4) . . ?
C42 N41 H41 105(5) . . ?
C41 N41 H41 107(5) . . ?
C43 N42 C44 114.4(4) . . ?
C43 N42 H42 108(3) . . ?
C44 N42 H42 106(3) . . ?
N11 C11 C121 108.0(4) . . ?
N11 C11 C131 109.3(4) . . ?
C121 C11 C131 106.6(4) . . ?
N11 C11 C111 110.4(4) . . ?
C121 C11 C111 114.5(4) . . ?
C131 C11 C111 107.8(4) . . ?
N11 C12 C13 111.9(5) . . ?
N11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N12 C13 C12 108.0(5) . . ?
N12 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
N12 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N12 C14 C141 106.5(4) . . ?
N12 C14 C151 112.2(4) . . ?
C141 C14 C151 114.7(4) . . ?
N12 C14 C161 108.6(4) . . ?
C141 C14 C161 107.4(4) . . ?
C151 C14 C161 107.3(4) . . ?
N21 C21 C221 106.5(4) . . ?
N21 C21 C211 111.4(4) . . ?
C221 C21 C211 115.0(4) . . ?
N21 C21 C231 109.2(4) . . ?
C221 C21 C231 107.3(4) . . ?
C211 C21 C231 107.3(4) . . ?
N21 C22 C23 107.6(4) . . ?
N21 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
N21 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
N22 C23 C22 109.9(5) . . ?
N22 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
N22 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N22 C24 C251 107.6(4) . . ?
N22 C24 C241 111.3(4) . . ?
C251 C24 C241 113.9(4) . . ?
N22 C24 C261 109.0(4) . . ?
C251 C24 C261 106.6(4) . . ?
C241 C24 C261 108.3(4) . . ?
N31 C31 C311 108.9(4) . . ?
N31 C31 C331 108.6(4) . . ?
C311 C31 C331 112.0(4) . . ?
N31 C31 C321 106.1(4) . . ?
C311 C31 C321 111.8(4) . . ?
C331 C31 C321 109.2(4) . . ?
N31 C32 C33 111.7(4) . . ?
N31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
N32 C33 C32 110.5(5) . . ?
N32 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
N32 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N32 C34 C361 109.5(4) . . ?
N32 C34 C341 106.9(4) . . ?
C361 C34 C341 108.2(4) . . ?
N32 C34 C351 110.7(4) . . ?
C361 C34 C351 107.4(4) . . ?
C341 C34 C351 114.1(4) . . ?
N41 C41 C421 106.4(4) . . ?
N41 C41 C411 111.1(4) . . ?
C421 C41 C411 116.3(4) . . ?
N41 C41 C431 109.4(4) . . ?
C421 C41 C431 107.0(4) . . ?
C411 C41 C431 106.5(4) . . ?
N41 C42 C43 110.9(4) . . ?
N41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
N42 C43 C42 110.2(4) . . ?
N42 C43 H43A 109.6 . . ?
C42 C43 H43A 109.6 . . ?
N42 C43 H43B 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N42 C44 C441 110.5(4) . . ?
N42 C44 C451 106.4(4) . . ?
C441 C44 C451 111.7(4) . . ?
N42 C44 C461 108.1(4) . . ?
C441 C44 C461 111.2(4) . . ?
C451 C44 C461 108.7(4) . . ?
N5 C51 C52 122.8(6) . . ?
N5 C51 C57 115.7(6) . . ?
C52 C51 C57 121.5(6) . . ?
C51 C52 C53 117.9(7) . . ?
C51 C52 H52 121.1 . . ?
C53 C52 H52 121.1 . . ?
C54 C53 C52 119.4(7) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.3(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
N5 C55 C54 123.0(7) . . ?
N5 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C61 C62 122.0(6) . . ?
N6 C61 C67 116.3(6) . . ?
C62 C61 C67 121.7(6) . . ?
C63 C62 C61 118.6(7) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C62 C63 C64 119.2(7) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 118.6(7) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
N6 C65 C64 123.3(7) . . ?
N6 C65 H65 118.3 . . ?
C64 C65 H65 118.3 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C116 C111 C112 117.2(5) . . ?
C116 C111 C11 119.2(5) . . ?
C112 C111 C11 123.6(5) . . ?
C111 C112 C113 120.2(5) . . ?
C111 C112 S11 123.7(4) . . ?
C113 C112 S11 116.0(4) . . ?
C114 C113 C112 120.9(6) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 C114 C115 119.6(6) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C114 C115 C116 119.6(6) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C111 C116 C115 122.6(6) . . ?
C111 C116 H116 118.7 . . ?
C115 C116 H116 118.7 . . ?
C122 C121 C126 117.4(5) . . ?
C122 C121 C11 123.9(5) . . ?
C126 C121 C11 118.4(5) . . ?
C121 C122 C123 119.8(6) . . ?
C121 C122 S11 124.2(4) . . ?
C123 C122 S11 116.0(5) . . ?
C124 C123 C122 120.9(6) . . ?
C124 C123 H123 119.6 . . ?
C122 C123 H123 119.6 . . ?
C123 C124 C125 120.2(6) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 H124 119.9 . . ?
C124 C125 C126 120.2(6) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 121.5(6) . . ?
C125 C126 H126 119.3 . . ?
C121 C126 H126 119.3 . . ?
C136 C131 C132 118.6(5) . . ?
C136 C131 C11 122.7(5) . . ?
C132 C131 C11 118.7(5) . . ?
C133 C132 C131 121.3(5) . . ?
C133 C132 H132 119.4 . . ?
C131 C132 H132 119.4 . . ?
C132 C133 C134 119.0(5) . . ?
C132 C133 H133 120.5 . . ?
C134 C133 H133 120.5 . . ?
C135 C134 C133 121.0(5) . . ?
C135 C134 Cl11 121.0(5) . . ?
C133 C134 Cl11 118.0(5) . . ?
C134 C135 C136 119.5(6) . . ?
C134 C135 H135 120.2 . . ?
C136 C135 H135 120.2 . . ?
C131 C136 C135 120.6(6) . . ?
C131 C136 H136 119.7 . . ?
C135 C136 H136 119.7 . . ?
C142 C141 C146 116.1(6) . . ?
C142 C141 C14 126.2(5) . . ?
C146 C141 C14 117.7(5) . . ?
C141 C142 C143 121.3(6) . . ?
C141 C142 S12 124.6(5) . . ?
C143 C142 S12 114.1(5) . . ?
C144 C143 C142 120.1(6) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 119.9(6) . . ?
C145 C144 H144 120.1 . . ?
C143 C144 H144 120.1 . . ?
C144 C145 C146 119.4(7) . . ?
C144 C145 H145 120.3 . . ?
C146 C145 H145 120.3 . . ?
C145 C146 C141 123.2(7) . . ?
C145 C146 H146 118.4 . . ?
C141 C146 H146 118.4 . . ?
C152 C151 C156 117.6(5) . . ?
C152 C151 C14 125.8(5) . . ?
C156 C151 C14 116.6(5) . . ?
C151 C152 C153 121.2(6) . . ?
C151 C152 S12 124.9(4) . . ?
C153 C152 S12 113.9(5) . . ?
C154 C153 C152 120.1(6) . . ?
C154 C153 H153 119.9 . . ?
C152 C153 H153 119.9 . . ?
C153 C154 C155 119.8(6) . . ?
C153 C154 H154 120.1 . . ?
C155 C154 H154 120.1 . . ?
C156 C155 C154 118.9(6) . . ?
C156 C155 H155 120.6 . . ?
C154 C155 H155 120.6 . . ?
C155 C156 C151 122.4(6) . . ?
C155 C156 H156 118.8 . . ?
C151 C156 H156 118.8 . . ?
C166 C161 C162 117.7(5) . . ?
C166 C161 C14 123.3(5) . . ?
C162 C161 C14 119.0(5) . . ?
C163 C162 C161 121.4(5) . . ?
C163 C162 H162 119.3 . . ?
C161 C162 H162 119.3 . . ?
C164 C163 C162 118.7(5) . . ?
C164 C163 H163 120.7 . . ?
C162 C163 H163 120.7 . . ?
C165 C164 C163 122.4(6) . . ?
C165 C164 Cl12 119.3(5) . . ?
C163 C164 Cl12 118.3(5) . . ?
C164 C165 C166 118.6(6) . . ?
C164 C165 H165 120.7 . . ?
C166 C165 H165 120.7 . . ?
C161 C166 C165 121.1(5) . . ?
C161 C166 H166 119.5 . . ?
C165 C166 H166 119.5 . . ?
C216 C211 C212 117.2(5) . . ?
C216 C211 C21 117.4(5) . . ?
C212 C211 C21 125.4(5) . . ?
C211 C212 C213 119.5(6) . . ?
C211 C212 S21 125.0(4) . . ?
C213 C212 S21 115.3(5) . . ?
C214 C213 C212 122.1(6) . . ?
C214 C213 H213 119.0 . . ?
C212 C213 H213 119.0 . . ?
C213 C214 C215 119.1(6) . . ?
C213 C214 H214 120.4 . . ?
C215 C214 H214 120.4 . . ?
C216 C215 C214 119.8(6) . . ?
C216 C215 H215 120.1 . . ?
C214 C215 H215 120.1 . . ?
C215 C216 C211 122.3(6) . . ?
C215 C216 H216 118.9 . . ?
C211 C216 H216 118.9 . . ?
C226 C221 C222 117.6(5) . . ?
C226 C221 C21 116.8(5) . . ?
C222 C221 C21 125.6(5) . . ?
C221 C222 C223 119.4(5) . . ?
C221 C222 S21 125.4(4) . . ?
C223 C222 S21 115.1(5) . . ?
C224 C223 C222 122.1(6) . . ?
C224 C223 H223 119.0 . . ?
C222 C223 H223 119.0 . . ?
C223 C224 C225 118.6(6) . . ?
C223 C224 H224 120.7 . . ?
C225 C224 H224 120.7 . . ?
C226 C225 C224 119.9(6) . . ?
C226 C225 H225 120.0 . . ?
C224 C225 H225 120.0 . . ?
C225 C226 C221 122.3(6) . . ?
C225 C226 H226 118.8 . . ?
C221 C226 H226 118.8 . . ?
C236 C231 C232 118.6(5) . . ?
C236 C231 C21 118.7(5) . . ?
C232 C231 C21 122.7(4) . . ?
C233 C232 C231 120.3(5) . . ?
C233 C232 H232 119.9 . . ?
C231 C232 H232 119.9 . . ?
C234 C233 C232 120.1(5) . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C235 C234 C233 120.8(5) . . ?
C235 C234 Cl21 119.0(4) . . ?
C233 C234 Cl21 120.1(5) . . ?
C234 C235 C236 118.6(5) . . ?
C234 C235 H235 120.7 . . ?
C236 C235 H235 120.7 . . ?
C231 C236 C235 121.7(5) . . ?
C231 C236 H236 119.2 . . ?
C235 C236 H236 119.2 . . ?
C242 C241 C246 118.8(5) . . ?
C242 C241 C24 123.4(5) . . ?
C246 C241 C24 117.7(5) . . ?
C241 C242 C243 119.9(5) . . ?
C241 C242 S22 124.9(4) . . ?
C243 C242 S22 115.1(4) . . ?
C244 C243 C242 120.6(5) . . ?
C244 C243 H243 119.7 . . ?
C242 C243 H243 119.7 . . ?
C243 C244 C245 120.1(5) . . ?
C243 C244 H244 120.0 . . ?
C245 C244 H244 120.0 . . ?
C244 C245 C246 119.8(6) . . ?
C244 C245 H245 120.1 . . ?
C246 C245 H245 120.1 . . ?
C245 C246 C241 120.8(5) . . ?
C245 C246 H246 119.6 . . ?
C241 C246 H246 119.6 . . ?
C252 C251 C256 117.7(5) . . ?
C252 C251 C24 123.9(5) . . ?
C256 C251 C24 118.2(5) . . ?
C251 C252 C253 121.0(5) . . ?
C251 C252 S22 123.9(4) . . ?
C253 C252 S22 115.1(4) . . ?
C254 C253 C252 120.0(6) . . ?
C254 C253 H253 120.0 . . ?
C252 C253 H253 120.0 . . ?
C253 C254 C255 120.1(6) . . ?
C253 C254 H254 120.0 . . ?
C255 C254 H254 120.0 . . ?
C254 C255 C256 119.8(5) . . ?
C254 C255 H255 120.1 . . ?
C256 C255 H255 120.1 . . ?
C255 C256 C251 121.4(5) . . ?
C255 C256 H256 119.3 . . ?
C251 C256 H256 119.3 . . ?
C262 C261 C266 117.8(5) . . ?
C262 C261 C24 122.9(4) . . ?
C266 C261 C24 119.2(5) . . ?
C263 C262 C261 121.5(5) . . ?
C263 C262 H262 119.3 . . ?
C261 C262 H262 119.3 . . ?
C262 C263 C264 119.6(5) . . ?
C262 C263 H263 120.2 . . ?
C264 C263 H263 120.2 . . ?
C265 C264 C263 120.5(5) . . ?
C265 C264 Cl22 118.6(4) . . ?
C263 C264 Cl22 120.8(4) . . ?
C264 C265 C266 119.1(5) . . ?
C264 C265 H265 120.5 . . ?
C266 C265 H265 120.5 . . ?
C265 C266 C261 121.5(5) . . ?
C265 C266 H266 119.2 . . ?
C261 C266 H266 119.2 . . ?
C312 C311 C316 116.4(5) . . ?
C312 C311 C31 121.2(5) . . ?
C316 C311 C31 122.0(5) . . ?
C311 C312 C313 122.1(5) . . ?
C311 C312 S31 122.1(4) . . ?
C313 C312 S31 115.7(4) . . ?
C314 C313 C312 119.6(5) . . ?
C314 C313 H313 120.2 . . ?
C312 C313 H313 120.2 . . ?
C313 C314 C315 120.1(5) . . ?
C313 C314 H314 119.9 . . ?
C315 C314 H314 119.9 . . ?
C316 C315 C314 119.6(6) . . ?
C316 C315 H315 120.2 . . ?
C314 C315 H315 120.2 . . ?
C315 C316 C311 122.1(5) . . ?
C315 C316 H316 118.9 . . ?
C311 C316 H316 118.9 . . ?
C326 C321 C322 117.0(5) . . ?
C326 C321 C31 122.4(5) . . ?
C322 C321 C31 120.5(5) . . ?
C323 C322 C321 121.3(5) . . ?
C323 C322 S31 116.9(4) . . ?
C321 C322 S31 121.8(4) . . ?
C324 C323 C322 119.8(6) . . ?
C324 C323 H323 120.1 . . ?
C322 C323 H323 120.1 . . ?
C325 C324 C323 119.9(6) . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C324 C325 C326 120.1(6) . . ?
C324 C325 H325 120.0 . . ?
C326 C325 H325 120.0 . . ?
C325 C326 C321 121.7(6) . . ?
C325 C326 H326 119.1 . . ?
C321 C326 H326 119.1 . . ?
C332 C331 C336 118.7(5) . . ?
C332 C331 C31 120.4(5) . . ?
C336 C331 C31 120.7(5) . . ?
C331 C332 C333 121.8(5) . . ?
C331 C332 H332 119.1 . . ?
C333 C332 H332 119.1 . . ?
C334 C333 C332 118.8(6) . . ?
C334 C333 H333 120.6 . . ?
C332 C333 H333 120.6 . . ?
C333 C334 C335 121.2(5) . . ?
C333 C334 Cl31 120.4(5) . . ?
C335 C334 Cl31 118.4(5) . . ?
C334 C335 C336 118.6(5) . . ?
C334 C335 H335 120.7 . . ?
C336 C335 H335 120.7 . . ?
C331 C336 C335 120.9(5) . . ?
C331 C336 H336 119.6 . . ?
C335 C336 H336 119.6 . . ?
C342 C341 C346 117.4(5) . . ?
C342 C341 C34 126.3(5) . . ?
C346 C341 C34 116.3(5) . . ?
C341 C342 C343 121.3(6) . . ?
C341 C342 S32 124.7(4) . . ?
C343 C342 S32 114.0(5) . . ?
C344 C343 C342 119.5(6) . . ?
C344 C343 H343 120.2 . . ?
C342 C343 H343 120.2 . . ?
C345 C344 C343 120.1(6) . . ?
C345 C344 H344 120.0 . . ?
C343 C344 H344 120.0 . . ?
C344 C345 C346 119.7(6) . . ?
C344 C345 H345 120.2 . . ?
C346 C345 H345 120.2 . . ?
C345 C346 C341 122.0(6) . . ?
C345 C346 H346 119.0 . . ?
C341 C346 H346 119.0 . . ?
C352 C351 C356 118.1(5) . . ?
C352 C351 C34 125.9(5) . . ?
C356 C351 C34 115.9(5) . . ?
C351 C352 C353 120.7(6) . . ?
C351 C352 S32 125.2(4) . . ?
C353 C352 S32 114.0(5) . . ?
C354 C353 C352 119.3(6) . . ?
C354 C353 H353 120.3 . . ?
C352 C353 H353 120.3 . . ?
C355 C354 C353 120.7(6) . . ?
C355 C354 H354 119.7 . . ?
C353 C354 H354 119.7 . . ?
C354 C355 C356 119.8(6) . . ?
C354 C355 H355 120.1 . . ?
C356 C355 H355 120.1 . . ?
C355 C356 C351 121.3(6) . . ?
C355 C356 H356 119.3 . . ?
C351 C356 H356 119.3 . . ?
C366 C361 C362 118.0(5) . . ?
C366 C361 C34 123.7(5) . . ?
C362 C361 C34 118.3(5) . . ?
C363 C362 C361 121.5(6) . . ?
C363 C362 H362 119.2 . . ?
C361 C362 H362 119.2 . . ?
C364 C363 C362 118.6(5) . . ?
C364 C363 H363 120.7 . . ?
C362 C363 H363 120.7 . . ?
C363 C364 C365 122.3(5) . . ?
C363 C364 Cl32 118.5(5) . . ?
C365 C364 Cl32 119.1(5) . . ?
C364 C365 C366 118.3(6) . . ?
C364 C365 H365 120.9 . . ?
C366 C365 H365 120.9 . . ?
C361 C366 C365 121.3(5) . . ?
C361 C366 H366 119.3 . . ?
C365 C366 H366 119.3 . . ?
C416 C411 C412 116.8(5) . . ?
C416 C411 C41 118.1(5) . . ?
C412 C411 C41 125.0(5) . . ?
C413 C412 C411 119.8(6) . . ?
C413 C412 S41 115.5(5) . . ?
C411 C412 S41 124.6(5) . . ?
C414 C413 C412 121.5(6) . . ?
C414 C413 H413 119.2 . . ?
C412 C413 H413 119.2 . . ?
C413 C414 C415 119.0(6) . . ?
C413 C414 H414 120.5 . . ?
C415 C414 H414 120.5 . . ?
C414 C415 C416 119.8(7) . . ?
C414 C415 H415 120.1 . . ?
C416 C415 H415 120.1 . . ?
C411 C416 C415 123.0(6) . . ?
C411 C416 H416 118.5 . . ?
C415 C416 H416 118.5 . . ?
C426 C421 C422 117.6(5) . . ?
C426 C421 C41 117.7(5) . . ?
C422 C421 C41 124.7(5) . . ?
C423 C422 C421 118.9(6) . . ?
C423 C422 S41 116.1(5) . . ?
C421 C422 S41 125.1(5) . . ?
C424 C423 C422 122.0(6) . . ?
C424 C423 H423 119.0 . . ?
C422 C423 H423 119.0 . . ?
C423 C424 C425 119.9(6) . . ?
C423 C424 H424 120.1 . . ?
C425 C424 H424 120.1 . . ?
C426 C425 C424 119.1(7) . . ?
C426 C425 H425 120.5 . . ?
C424 C425 H425 120.5 . . ?
C425 C426 C421 122.5(6) . . ?
C425 C426 H426 118.7 . . ?
C421 C426 H426 118.7 . . ?
C436 C431 C432 119.2(5) . . ?
C436 C431 C41 118.2(5) . . ?
C432 C431 C41 122.6(5) . . ?
C431 C432 C433 120.2(5) . . ?
C431 C432 H432 119.9 . . ?
C433 C432 H432 119.9 . . ?
C434 C433 C432 119.9(5) . . ?
C434 C433 H433 120.1 . . ?
C432 C433 H433 120.1 . . ?
C433 C434 C435 120.5(5) . . ?
C433 C434 Cl41 120.6(5) . . ?
C435 C434 Cl41 118.9(5) . . ?
C436 C435 C434 119.1(5) . . ?
C436 C435 H435 120.5 . . ?
C434 C435 H435 120.5 . . ?
C431 C436 C435 121.2(5) . . ?
C431 C436 H436 119.4 . . ?
C435 C436 H436 119.4 . . ?
C446 C441 C442 118.1(5) . . ?
C446 C441 C44 122.2(5) . . ?
C442 C441 C44 119.2(5) . . ?
C443 C442 C441 120.2(5) . . ?
C443 C442 S42 116.2(4) . . ?
C441 C442 S42 123.6(4) . . ?
C444 C443 C442 120.1(5) . . ?
C444 C443 H443 120.0 . . ?
C442 C443 H443 120.0 . . ?
C445 C444 C443 120.0(5) . . ?
C445 C444 H444 120.0 . . ?
C443 C444 H444 120.0 . . ?
C444 C445 C446 120.4(6) . . ?
C444 C445 H445 119.8 . . ?
C446 C445 H445 119.8 . . ?
C445 C446 C441 121.1(5) . . ?
C445 C446 H446 119.4 . . ?
C441 C446 H446 119.4 . . ?
C456 C451 C452 116.9(5) . . ?
C456 C451 C44 121.8(5) . . ?
C452 C451 C44 121.0(4) . . ?
C453 C452 C451 121.8(5) . . ?
C453 C452 S42 116.6(4) . . ?
C451 C452 S42 121.6(4) . . ?
C454 C453 C452 120.5(5) . . ?
C454 C453 H453 119.7 . . ?
C452 C453 H453 119.7 . . ?
C453 C454 C455 118.6(5) . . ?
C453 C454 H454 120.7 . . ?
C455 C454 H454 120.7 . . ?
C456 C455 C454 120.4(5) . . ?
C456 C455 H455 119.8 . . ?
C454 C455 H455 119.8 . . ?
C451 C456 C455 121.7(5) . . ?
C451 C456 H456 119.2 . . ?
C455 C456 H456 119.2 . . ?
C462 C461 C466 117.9(5) . . ?
C462 C461 C44 121.9(5) . . ?
C466 C461 C44 120.1(4) . . ?
C461 C462 C463 121.1(5) . . ?
C461 C462 H462 119.5 . . ?
C463 C462 H462 119.5 . . ?
C464 C463 C462 119.8(5) . . ?
C464 C463 H463 120.1 . . ?
C462 C463 H463 120.1 . . ?
C463 C464 C465 120.5(5) . . ?
C463 C464 Cl42 120.0(5) . . ?
C465 C464 Cl42 119.4(5) . . ?
C466 C465 C464 118.5(5) . . ?
C466 C465 H465 120.7 . . ?
C464 C465 H465 120.7 . . ?
C465 C466 C461 122.1(5) . . ?
C465 C466 H466 119.0 . . ?
C461 C466 H466 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N11 C11 C121 68.2(6) . . . . ?
C12 N11 C11 C131 -176.2(5) . . . . ?
C12 N11 C11 C111 -57.8(6) . . . . ?
C11 N11 C12 C13 172.7(5) . . . . ?
C14 N12 C13 C12 -165.7(5) . . . . ?
N11 C12 C13 N12 178.5(5) . . . . ?
C13 N12 C14 C141 59.9(6) . . . . ?
C13 N12 C14 C151 -66.4(6) . . . . ?
C13 N12 C14 C161 175.2(5) . . . . ?
C22 N21 C21 C221 62.5(6) . . . . ?
C22 N21 C21 C211 -63.6(6) . . . . ?
C22 N21 C21 C231 178.1(4) . . . . ?
C21 N21 C22 C23 -168.4(4) . . . . ?
C24 N22 C23 C22 175.9(4) . . . . ?
N21 C22 C23 N22 176.3(4) . . . . ?
C23 N22 C24 C251 68.4(5) . . . . ?
C23 N22 C24 C241 -57.0(6) . . . . ?
C23 N22 C24 C261 -176.3(4) . . . . ?
C32 N31 C31 C311 48.8(6) . . . . ?
C32 N31 C31 C331 -73.5(5) . . . . ?
C32 N31 C31 C321 169.3(4) . . . . ?
C31 N31 C32 C33 167.0(4) . . . . ?
C34 N32 C33 C32 175.2(4) . . . . ?
N31 C32 C33 N32 70.8(6) . . . . ?
C33 N32 C34 C361 -174.5(4) . . . . ?
C33 N32 C34 C341 68.5(5) . . . . ?
C33 N32 C34 C351 -56.4(6) . . . . ?
C42 N41 C41 C421 67.9(5) . . . . ?
C42 N41 C41 C411 -59.5(6) . . . . ?
C42 N41 C41 C431 -176.8(4) . . . . ?
C41 N41 C42 C43 173.7(4) . . . . ?
C44 N42 C43 C42 171.8(4) . . . . ?
N41 C42 C43 N42 70.5(6) . . . . ?
C43 N42 C44 C441 47.0(6) . . . . ?
C43 N42 C44 C451 168.4(4) . . . . ?
C43 N42 C44 C461 -75.0(5) . . . . ?
C55 N5 C51 C52 0.3(9) . . . . ?
C55 N5 C51 C57 -179.5(6) . . . . ?
N5 C51 C52 C53 -1.9(10) . . . . ?
C57 C51 C52 C53 177.8(6) . . . . ?
C51 C52 C53 C54 2.9(10) . . . . ?
C52 C53 C54 C55 -2.3(11) . . . . ?
C51 N5 C55 C54 0.4(10) . . . . ?
C53 C54 C55 N5 0.6(11) . . . . ?
C65 N6 C61 C62 -0.3(9) . . . . ?
C65 N6 C61 C67 -179.7(6) . . . . ?
N6 C61 C62 C63 -1.3(10) . . . . ?
C67 C61 C62 C63 178.1(6) . . . . ?
C61 C62 C63 C64 1.8(10) . . . . ?
C62 C63 C64 C65 -0.8(10) . . . . ?
C61 N6 C65 C64 1.4(10) . . . . ?
C63 C64 C65 N6 -0.8(11) . . . . ?
N11 C11 C111 C116 -39.9(7) . . . . ?
C121 C11 C111 C116 -162.2(5) . . . . ?
C131 C11 C111 C116 79.4(6) . . . . ?
N11 C11 C111 C112 143.9(5) . . . . ?
C121 C11 C111 C112 21.7(7) . . . . ?
C131 C11 C111 C112 -96.7(6) . . . . ?
C116 C111 C112 C113 2.4(8) . . . . ?
C11 C111 C112 C113 178.6(5) . . . . ?
C116 C111 C112 S11 -174.2(4) . . . . ?
C11 C111 C112 S11 2.0(8) . . . . ?
C122 S11 C112 C111 -19.6(5) . . . . ?
C122 S11 C112 C113 163.7(5) . . . . ?
C111 C112 C113 C114 -1.0(9) . . . . ?
S11 C112 C113 C114 175.8(5) . . . . ?
C112 C113 C114 C115 -0.4(10) . . . . ?
C113 C114 C115 C116 0.4(10) . . . . ?
C112 C111 C116 C115 -2.5(9) . . . . ?
C11 C111 C116 C115 -178.8(6) . . . . ?
C114 C115 C116 C111 1.1(10) . . . . ?
N11 C11 C121 C122 -148.7(5) . . . . ?
C131 C11 C121 C122 94.0(6) . . . . ?
C111 C11 C121 C122 -25.2(7) . . . . ?
N11 C11 C121 C126 36.5(6) . . . . ?
C131 C11 C121 C126 -80.8(6) . . . . ?
C111 C11 C121 C126 160.0(5) . . . . ?
C126 C121 C122 C123 -1.5(8) . . . . ?
C11 C121 C122 C123 -176.4(5) . . . . ?
C126 C121 C122 S11 179.4(4) . . . . ?
C11 C121 C122 S11 4.5(8) . . . . ?
C112 S11 C122 C121 16.6(5) . . . . ?
C112 S11 C122 C123 -162.5(4) . . . . ?
C121 C122 C123 C124 1.9(9) . . . . ?
S11 C122 C123 C124 -179.0(5) . . . . ?
C122 C123 C124 C125 -1.8(10) . . . . ?
C123 C124 C125 C126 1.5(11) . . . . ?
C124 C125 C126 C121 -1.2(10) . . . . ?
C122 C121 C126 C125 1.2(9) . . . . ?
C11 C121 C126 C125 176.4(6) . . . . ?
N11 C11 C131 C136 -14.9(7) . . . . ?
C121 C11 C131 C136 101.6(6) . . . . ?
C111 C11 C131 C136 -135.0(5) . . . . ?
N11 C11 C131 C132 166.4(5) . . . . ?
C121 C11 C131 C132 -77.1(6) . . . . ?
C111 C11 C131 C132 46.3(6) . . . . ?
C136 C131 C132 C133 -0.2(9) . . . . ?
C11 C131 C132 C133 178.6(5) . . . . ?
C131 C132 C133 C134 2.0(10) . . . . ?
C132 C133 C134 C135 -1.3(10) . . . . ?
C132 C133 C134 Cl11 176.5(5) . . . . ?
C133 C134 C135 C136 -1.1(10) . . . . ?
Cl11 C134 C135 C136 -178.9(5) . . . . ?
C132 C131 C136 C135 -2.2(9) . . . . ?
C11 C131 C136 C135 179.0(5) . . . . ?
C134 C135 C136 C131 2.9(9) . . . . ?
N12 C14 C141 C142 -121.4(6) . . . . ?
C151 C14 C141 C142 3.4(8) . . . . ?
C161 C14 C141 C142 122.5(6) . . . . ?
N12 C14 C141 C146 58.2(6) . . . . ?
C151 C14 C141 C146 -177.0(5) . . . . ?
C161 C14 C141 C146 -57.9(6) . . . . ?
C146 C141 C142 C143 -3.6(9) . . . . ?
C14 C141 C142 C143 176.0(5) . . . . ?
C146 C141 C142 S12 176.4(5) . . . . ?
C14 C141 C142 S12 -4.0(9) . . . . ?
C152 S12 C142 C141 1.5(6) . . . . ?
C152 S12 C142 C143 -178.5(4) . . . . ?
C141 C142 C143 C144 1.5(9) . . . . ?
S12 C142 C143 C144 -178.5(5) . . . . ?
C142 C143 C144 C145 0.2(10) . . . . ?
C143 C144 C145 C146 0.3(11) . . . . ?
C144 C145 C146 C141 -2.6(11) . . . . ?
C142 C141 C146 C145 4.2(10) . . . . ?
C14 C141 C146 C145 -175.4(6) . . . . ?
N12 C14 C151 C152 121.3(5) . . . . ?
C141 C14 C151 C152 -0.4(7) . . . . ?
C161 C14 C151 C152 -119.6(5) . . . . ?
N12 C14 C151 C156 -60.4(6) . . . . ?
C141 C14 C151 C156 177.9(5) . . . . ?
C161 C14 C151 C156 58.7(6) . . . . ?
C156 C151 C152 C153 0.3(8) . . . . ?
C14 C151 C152 C153 178.6(5) . . . . ?
C156 C151 C152 S12 -180.0(4) . . . . ?
C14 C151 C152 S12 -1.7(8) . . . . ?
C142 S12 C152 C151 1.2(5) . . . . ?
C142 S12 C152 C153 -179.1(4) . . . . ?
C151 C152 C153 C154 0.4(9) . . . . ?
S12 C152 C153 C154 -179.3(5) . . . . ?
C152 C153 C154 C155 0.2(9) . . . . ?
C153 C154 C155 C156 -1.5(9) . . . . ?
C154 C155 C156 C151 2.3(9) . . . . ?
C152 C151 C156 C155 -1.7(9) . . . . ?
C14 C151 C156 C155 179.8(5) . . . . ?
N12 C14 C161 C166 1.7(7) . . . . ?
C141 C14 C161 C166 116.5(6) . . . . ?
C151 C14 C161 C166 -119.7(6) . . . . ?
N12 C14 C161 C162 -177.3(5) . . . . ?
C141 C14 C161 C162 -62.5(6) . . . . ?
C151 C14 C161 C162 61.3(6) . . . . ?
C166 C161 C162 C163 -1.6(8) . . . . ?
C14 C161 C162 C163 177.4(5) . . . . ?
C161 C162 C163 C164 0.2(9) . . . . ?
C162 C163 C164 C165 1.6(9) . . . . ?
C162 C163 C164 Cl12 -177.6(4) . . . . ?
C163 C164 C165 C166 -1.9(9) . . . . ?
Cl12 C164 C165 C166 177.4(4) . . . . ?
C162 C161 C166 C165 1.4(8) . . . . ?
C14 C161 C166 C165 -177.6(5) . . . . ?
C164 C165 C166 C161 0.3(9) . . . . ?
N21 C21 C211 C216 -59.3(6) . . . . ?
C221 C21 C211 C216 179.4(5) . . . . ?
C231 C21 C211 C216 60.1(6) . . . . ?
N21 C21 C211 C212 120.0(5) . . . . ?
C221 C21 C211 C212 -1.3(7) . . . . ?
C231 C21 C211 C212 -120.6(5) . . . . ?
C216 C211 C212 C213 -2.3(8) . . . . ?
C21 C211 C212 C213 178.4(5) . . . . ?
C216 C211 C212 S21 -178.8(4) . . . . ?
C21 C211 C212 S21 1.9(8) . . . . ?
C222 S21 C212 C211 -2.7(5) . . . . ?
C222 S21 C212 C213 -179.3(4) . . . . ?
C211 C212 C213 C214 1.3(9) . . . . ?
S21 C212 C213 C214 178.2(5) . . . . ?
C212 C213 C214 C215 -0.4(10) . . . . ?
C213 C214 C215 C216 0.5(10) . . . . ?
C214 C215 C216 C211 -1.6(10) . . . . ?
C212 C211 C216 C215 2.4(8) . . . . ?
C21 C211 C216 C215 -178.2(5) . . . . ?
N21 C21 C221 C226 54.9(6) . . . . ?
C211 C21 C221 C226 178.7(5) . . . . ?
C231 C21 C221 C226 -62.0(6) . . . . ?
N21 C21 C221 C222 -121.5(5) . . . . ?
C211 C21 C221 C222 2.3(7) . . . . ?
C231 C21 C221 C222 121.6(5) . . . . ?
C226 C221 C222 C223 0.4(8) . . . . ?
C21 C221 C222 C223 176.8(5) . . . . ?
C226 C221 C222 S21 179.6(4) . . . . ?
C21 C221 C222 S21 -4.0(8) . . . . ?
C212 S21 C222 C221 3.7(5) . . . . ?
C212 S21 C222 C223 -177.1(4) . . . . ?
C221 C222 C223 C224 -2.6(9) . . . . ?
S21 C222 C223 C224 178.2(5) . . . . ?
C222 C223 C224 C225 3.5(10) . . . . ?
C223 C224 C225 C226 -2.4(9) . . . . ?
C224 C225 C226 C221 0.3(9) . . . . ?
C222 C221 C226 C225 0.7(8) . . . . ?
C21 C221 C226 C225 -176.0(5) . . . . ?
N21 C21 C231 C236 178.5(5) . . . . ?
C221 C21 C231 C236 -66.5(6) . . . . ?
C211 C21 C231 C236 57.6(6) . . . . ?
N21 C21 C231 C232 -1.8(7) . . . . ?
C221 C21 C231 C232 113.2(5) . . . . ?
C211 C21 C231 C232 -122.6(5) . . . . ?
C236 C231 C232 C233 0.0(8) . . . . ?
C21 C231 C232 C233 -179.8(5) . . . . ?
C231 C232 C233 C234 0.4(9) . . . . ?
C232 C233 C234 C235 -0.4(9) . . . . ?
C232 C233 C234 Cl21 180.0(4) . . . . ?
C233 C234 C235 C236 0.1(9) . . . . ?
Cl21 C234 C235 C236 179.7(4) . . . . ?
C232 C231 C236 C235 -0.3(8) . . . . ?
C21 C231 C236 C235 179.4(5) . . . . ?
C234 C235 C236 C231 0.3(9) . . . . ?
N22 C24 C241 C242 144.4(5) . . . . ?
C251 C24 C241 C242 22.5(7) . . . . ?
C261 C24 C241 C242 -95.8(6) . . . . ?
N22 C24 C241 C246 -37.9(6) . . . . ?
C251 C24 C241 C246 -159.8(5) . . . . ?
C261 C24 C241 C246 81.9(5) . . . . ?
C246 C241 C242 C243 0.3(8) . . . . ?
C24 C241 C242 C243 178.0(5) . . . . ?
C246 C241 C242 S22 -175.6(4) . . . . ?
C24 C241 C242 S22 2.1(7) . . . . ?
C252 S22 C242 C241 -20.6(5) . . . . ?
C252 S22 C242 C243 163.3(4) . . . . ?
C241 C242 C243 C244 -0.4(8) . . . . ?
S22 C242 C243 C244 175.9(5) . . . . ?
C242 C243 C244 C245 0.3(9) . . . . ?
C243 C244 C245 C246 -0.1(10) . . . . ?
C244 C245 C246 C241 0.1(9) . . . . ?
C242 C241 C246 C245 -0.1(8) . . . . ?
C24 C241 C246 C245 -178.0(5) . . . . ?
N22 C24 C251 C252 -149.5(5) . . . . ?
C241 C24 C251 C252 -25.7(7) . . . . ?
C261 C24 C251 C252 93.6(6) . . . . ?
N22 C24 C251 C256 35.0(6) . . . . ?
C241 C24 C251 C256 158.8(5) . . . . ?
C261 C24 C251 C256 -81.9(5) . . . . ?
C256 C251 C252 C253 0.7(8) . . . . ?
C24 C251 C252 C253 -174.8(5) . . . . ?
C256 C251 C252 S22 179.6(4) . . . . ?
C24 C251 C252 S22 4.1(7) . . . . ?
C242 S22 C252 C251 17.5(5) . . . . ?
C242 S22 C252 C253 -163.5(4) . . . . ?
C251 C252 C253 C254 0.0(9) . . . . ?
S22 C252 C253 C254 -179.0(5) . . . . ?
C252 C253 C254 C255 -0.8(9) . . . . ?
C253 C254 C255 C256 0.8(10) . . . . ?
C254 C255 C256 C251 -0.1(9) . . . . ?
C252 C251 C256 C255 -0.7(8) . . . . ?
C24 C251 C256 C255 175.1(5) . . . . ?
N22 C24 C261 C262 -16.1(7) . . . . ?
C251 C24 C261 C262 99.7(6) . . . . ?
C241 C24 C261 C262 -137.3(5) . . . . ?
N22 C24 C261 C266 166.7(5) . . . . ?
C251 C24 C261 C266 -77.4(6) . . . . ?
C241 C24 C261 C266 45.6(6) . . . . ?
C266 C261 C262 C263 -2.7(8) . . . . ?
C24 C261 C262 C263 -179.9(5) . . . . ?
C261 C262 C263 C264 1.6(9) . . . . ?
C262 C263 C264 C265 0.8(9) . . . . ?
C262 C263 C264 Cl22 -178.7(4) . . . . ?
C263 C264 C265 C266 -2.0(8) . . . . ?
Cl22 C264 C265 C266 177.4(4) . . . . ?
C264 C265 C266 C261 0.9(9) . . . . ?
C262 C261 C266 C265 1.4(8) . . . . ?
C24 C261 C266 C265 178.7(5) . . . . ?
N31 C31 C311 C312 76.7(6) . . . . ?
C331 C31 C311 C312 -163.1(5) . . . . ?
C321 C31 C311 C312 -40.2(6) . . . . ?
N31 C31 C311 C316 -95.9(5) . . . . ?
C331 C31 C311 C316 24.3(6) . . . . ?
C321 C31 C311 C316 147.2(5) . . . . ?
C316 C311 C312 C313 -2.8(8) . . . . ?
C31 C311 C312 C313 -175.8(5) . . . . ?
C316 C311 C312 S31 175.0(4) . . . . ?
C31 C311 C312 S31 2.0(7) . . . . ?
C322 S31 C312 C311 29.7(5) . . . . ?
C322 S31 C312 C313 -152.4(4) . . . . ?
C311 C312 C313 C314 2.9(9) . . . . ?
S31 C312 C313 C314 -175.1(5) . . . . ?
C312 C313 C314 C315 -1.1(9) . . . . ?
C313 C314 C315 C316 -0.4(9) . . . . ?
C314 C315 C316 C311 0.4(9) . . . . ?
C312 C311 C316 C315 1.2(8) . . . . ?
C31 C311 C316 C315 174.1(5) . . . . ?
N31 C31 C321 C326 99.9(6) . . . . ?
C311 C31 C321 C326 -141.5(5) . . . . ?
C331 C31 C321 C326 -17.0(7) . . . . ?
N31 C31 C321 C322 -76.3(6) . . . . ?
C311 C31 C321 C322 42.3(7) . . . . ?
C331 C31 C321 C322 166.8(5) . . . . ?
C326 C321 C322 C323 -3.0(9) . . . . ?
C31 C321 C322 C323 173.4(5) . . . . ?
C326 C321 C322 S31 177.4(4) . . . . ?
C31 C321 C322 S31 -6.2(7) . . . . ?
C312 S31 C322 C323 153.1(5) . . . . ?
C312 S31 C322 C321 -27.3(5) . . . . ?
C321 C322 C323 C324 0.5(10) . . . . ?
S31 C322 C323 C324 -179.9(5) . . . . ?
C322 C323 C324 C325 2.4(10) . . . . ?
C323 C324 C325 C326 -2.7(10) . . . . ?
C324 C325 C326 C321 0.1(10) . . . . ?
C322 C321 C326 C325 2.8(9) . . . . ?
C31 C321 C326 C325 -173.6(5) . . . . ?
N31 C31 C331 C332 170.1(5) . . . . ?
C311 C31 C331 C332 49.8(6) . . . . ?
C321 C31 C331 C332 -74.6(6) . . . . ?
N31 C31 C331 C336 -15.4(7) . . . . ?
C311 C31 C331 C336 -135.8(5) . . . . ?
C321 C31 C331 C336 99.8(6) . . . . ?
C336 C331 C332 C333 1.8(9) . . . . ?
C31 C331 C332 C333 176.4(5) . . . . ?
C331 C332 C333 C334 0.0(9) . . . . ?
C332 C333 C334 C335 -0.8(9) . . . . ?
C332 C333 C334 Cl31 180.0(4) . . . . ?
C333 C334 C335 C336 -0.1(9) . . . . ?
Cl31 C334 C335 C336 179.1(4) . . . . ?
C332 C331 C336 C335 -2.8(8) . . . . ?
C31 C331 C336 C335 -177.3(5) . . . . ?
C334 C335 C336 C331 1.9(9) . . . . ?
N32 C34 C341 C342 -123.5(5) . . . . ?
C361 C34 C341 C342 118.7(5) . . . . ?
C351 C34 C341 C342 -0.8(7) . . . . ?
N32 C34 C341 C346 56.2(6) . . . . ?
C361 C34 C341 C346 -61.6(6) . . . . ?
C351 C34 C341 C346 178.9(4) . . . . ?
C346 C341 C342 C343 -0.1(8) . . . . ?
C34 C341 C342 C343 179.6(5) . . . . ?
C346 C341 C342 S32 -179.2(4) . . . . ?
C34 C341 C342 S32 0.4(8) . . . . ?
C352 S32 C342 C341 2.1(5) . . . . ?
C352 S32 C342 C343 -177.1(4) . . . . ?
C341 C342 C343 C344 0.8(8) . . . . ?
S32 C342 C343 C344 -180.0(5) . . . . ?
C342 C343 C344 C345 -0.3(9) . . . . ?
C343 C344 C345 C346 -0.8(9) . . . . ?
C344 C345 C346 C341 1.6(9) . . . . ?
C342 C341 C346 C345 -1.1(8) . . . . ?
C34 C341 C346 C345 179.2(5) . . . . ?
N32 C34 C351 C352 118.3(5) . . . . ?
C361 C34 C351 C352 -122.3(5) . . . . ?
C341 C34 C351 C352 -2.3(7) . . . . ?
N32 C34 C351 C356 -58.9(6) . . . . ?
C361 C34 C351 C356 60.5(6) . . . . ?
C341 C34 C351 C356 -179.5(4) . . . . ?
C356 C351 C352 C353 0.1(7) . . . . ?
C34 C351 C352 C353 -177.1(5) . . . . ?
C356 C351 C352 S32 -177.2(4) . . . . ?
C34 C351 C352 S32 5.7(7) . . . . ?
C342 S32 C352 C351 -5.0(5) . . . . ?
C342 S32 C352 C353 177.5(4) . . . . ?
C351 C352 C353 C354 -0.8(8) . . . . ?
S32 C352 C353 C354 176.8(4) . . . . ?
C352 C353 C354 C355 1.3(9) . . . . ?
C353 C354 C355 C356 -1.2(9) . . . . ?
C354 C355 C356 C351 0.4(9) . . . . ?
C352 C351 C356 C355 0.1(8) . . . . ?
C34 C351 C356 C355 177.5(5) . . . . ?
N32 C34 C361 C366 -5.1(7) . . . . ?
C341 C34 C361 C366 111.0(6) . . . . ?
C351 C34 C361 C366 -125.3(6) . . . . ?
N32 C34 C361 C362 174.8(5) . . . . ?
C341 C34 C361 C362 -69.0(6) . . . . ?
C351 C34 C361 C362 54.6(6) . . . . ?
C366 C361 C362 C363 -0.2(8) . . . . ?
C34 C361 C362 C363 179.8(5) . . . . ?
C361 C362 C363 C364 1.6(9) . . . . ?
C362 C363 C364 C365 -2.0(9) . . . . ?
C362 C363 C364 Cl32 178.4(4) . . . . ?
C363 C364 C365 C366 0.9(9) . . . . ?
Cl32 C364 C365 C366 -179.5(4) . . . . ?
C362 C361 C366 C365 -0.9(9) . . . . ?
C34 C361 C366 C365 179.1(5) . . . . ?
C364 C365 C366 C361 0.6(9) . . . . ?
N41 C41 C411 C416 -55.1(6) . . . . ?
C421 C41 C411 C416 -176.9(5) . . . . ?
C431 C41 C411 C416 64.0(6) . . . . ?
N41 C41 C411 C412 120.8(6) . . . . ?
C421 C41 C411 C412 -1.1(7) . . . . ?
C431 C41 C411 C412 -120.2(6) . . . . ?
C416 C411 C412 C413 -2.8(8) . . . . ?
C41 C411 C412 C413 -178.7(5) . . . . ?
C416 C411 C412 S41 -179.5(5) . . . . ?
C41 C411 C412 S41 4.6(8) . . . . ?
C422 S41 C412 C413 178.5(5) . . . . ?
C422 S41 C412 C411 -4.7(6) . . . . ?
C411 C412 C413 C414 3.1(9) . . . . ?
S41 C412 C413 C414 -180.0(5) . . . . ?
C412 C413 C414 C415 -1.5(11) . . . . ?
C413 C414 C415 C416 -0.3(11) . . . . ?
C412 C411 C416 C415 1.2(9) . . . . ?
C41 C411 C416 C415 177.3(6) . . . . ?
C414 C415 C416 C411 0.4(10) . . . . ?
N41 C41 C421 C426 53.5(6) . . . . ?
C411 C41 C421 C426 177.8(5) . . . . ?
C431 C41 C421 C426 -63.4(6) . . . . ?
N41 C41 C421 C422 -125.9(5) . . . . ?
C411 C41 C421 C422 -1.6(7) . . . . ?
C431 C41 C421 C422 117.2(6) . . . . ?
C426 C421 C422 C423 0.3(8) . . . . ?
C41 C421 C422 C423 179.6(5) . . . . ?
C426 C421 C422 S41 -178.7(4) . . . . ?
C41 C421 C422 S41 0.7(8) . . . . ?
C412 S41 C422 C423 -176.9(5) . . . . ?
C412 S41 C422 C421 2.2(6) . . . . ?
C421 C422 C423 C424 -1.0(9) . . . . ?
S41 C422 C423 C424 178.1(5) . . . . ?
C422 C423 C424 C425 1.3(10) . . . . ?
C423 C424 C425 C426 -0.9(10) . . . . ?
C424 C425 C426 C421 0.2(9) . . . . ?
C422 C421 C426 C425 0.1(8) . . . . ?
C41 C421 C426 C425 -179.3(5) . . . . ?
N41 C41 C431 C436 179.4(5) . . . . ?
C421 C41 C431 C436 -65.7(6) . . . . ?
C411 C41 C431 C436 59.2(6) . . . . ?
N41 C41 C431 C432 -0.5(7) . . . . ?
C421 C41 C431 C432 114.4(6) . . . . ?
C411 C41 C431 C432 -120.6(6) . . . . ?
C436 C431 C432 C433 -0.6(9) . . . . ?
C41 C431 C432 C433 179.3(5) . . . . ?
C431 C432 C433 C434 0.1(9) . . . . ?
C432 C433 C434 C435 0.3(9) . . . . ?
C432 C433 C434 Cl41 178.4(5) . . . . ?
C433 C434 C435 C436 -0.2(9) . . . . ?
Cl41 C434 C435 C436 -178.3(4) . . . . ?
C432 C431 C436 C435 0.7(9) . . . . ?
C41 C431 C436 C435 -179.2(5) . . . . ?
C434 C435 C436 C431 -0.3(9) . . . . ?
N42 C44 C441 C446 -94.4(6) . . . . ?
C451 C44 C441 C446 147.3(5) . . . . ?
C461 C44 C441 C446 25.6(7) . . . . ?
N42 C44 C441 C442 77.0(6) . . . . ?
C451 C44 C441 C442 -41.3(6) . . . . ?
C461 C44 C441 C442 -162.9(5) . . . . ?
C446 C441 C442 C443 -3.9(8) . . . . ?
C44 C441 C442 C443 -175.7(5) . . . . ?
C446 C441 C442 S42 174.6(4) . . . . ?
C44 C441 C442 S42 2.7(7) . . . . ?
C452 S42 C442 C443 -152.2(4) . . . . ?
C452 S42 C442 C441 29.3(5) . . . . ?
C441 C442 C443 C444 3.5(9) . . . . ?
S42 C442 C443 C444 -175.1(5) . . . . ?
C442 C443 C444 C445 -1.0(10) . . . . ?
C443 C444 C445 C446 -1.0(10) . . . . ?
C444 C445 C446 C441 0.5(9) . . . . ?
C442 C441 C446 C445 1.9(8) . . . . ?
C44 C441 C446 C445 173.5(5) . . . . ?
N42 C44 C451 C456 97.6(5) . . . . ?
C441 C44 C451 C456 -141.6(5) . . . . ?
C461 C44 C451 C456 -18.5(6) . . . . ?
N42 C44 C451 C452 -76.5(5) . . . . ?
C441 C44 C451 C452 44.2(6) . . . . ?
C461 C44 C451 C452 167.3(4) . . . . ?
C456 C451 C452 C453 -1.9(8) . . . . ?
C44 C451 C452 C453 172.6(5) . . . . ?
C456 C451 C452 S42 178.3(4) . . . . ?
C44 C451 C452 S42 -7.3(7) . . . . ?
C442 S42 C452 C453 153.5(4) . . . . ?
C442 S42 C452 C451 -26.7(5) . . . . ?
C451 C452 C453 C454 -0.2(9) . . . . ?
S42 C452 C453 C454 179.6(5) . . . . ?
C452 C453 C454 C455 2.7(9) . . . . ?
C453 C454 C455 C456 -3.1(9) . . . . ?
C452 C451 C456 C455 1.5(8) . . . . ?
C44 C451 C456 C455 -172.9(5) . . . . ?
C454 C455 C456 C451 1.0(9) . . . . ?
N42 C44 C461 C462 -13.6(7) . . . . ?
C441 C44 C461 C462 -135.1(5) . . . . ?
C451 C44 C461 C462 101.5(5) . . . . ?
N42 C44 C461 C466 170.5(5) . . . . ?
C441 C44 C461 C466 49.0(6) . . . . ?
C451 C44 C461 C466 -74.4(6) . . . . ?
C466 C461 C462 C463 -1.2(8) . . . . ?
C44 C461 C462 C463 -177.2(5) . . . . ?
C461 C462 C463 C464 0.7(9) . . . . ?
C462 C463 C464 C465 0.2(9) . . . . ?
C462 C463 C464 Cl42 178.7(5) . . . . ?
C463 C464 C465 C466 -0.7(9) . . . . ?
Cl42 C464 C465 C466 -179.1(4) . . . . ?
C464 C465 C466 C461 0.2(9) . . . . ?
C462 C461 C466 C465 0.7(8) . . . . ?
C44 C461 C466 C465 176.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N31 H31 S31 0.88(2) 2.82(5) 3.422(5) 127(5) . yes
N42 H42 S42 0.88(2) 2.86(4) 3.447(5) 126(4) . yes
C65 H65 N31 0.95 2.60 3.514(9) 161 . yes
C132 H132 S11 0.95 2.80 3.581(6) 140 . yes
C136 H136 N11 0.95 2.46 2.802(7) 101 . yes
C166 H166 N12 0.95 2.41 2.773(8) 103 . yes
C232 H232 N21 0.95 2.43 2.797(7) 103 . yes
C256 H256 N22 0.95 2.42 2.761(8) 101 . yes
C262 H262 N22 0.95 2.46 2.818(7) 102 . yes
C266 H266 S22 0.95 2.81 3.579(6) 139 . yes
C336 H336 N31 0.95 2.37 2.748(7) 104 . yes
C366 H366 N32 0.95 2.44 2.799(7) 102 . yes
C432 H432 N41 0.95 2.44 2.805(7) 103 . yes
C462 H462 N42 0.95 2.39 2.771(7) 103 . yes

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.082

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C_9OF12
_database_code_depnum_ccdc_archive 'CCDC 2463139'
loop_
_audit_author_name
_audit_author_address
'Mino Caira'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'N,N?-Bis(9-(4-chlorophenyl)-9-xanthenyl)ethylenediamine 3-methylpyridine clathrate'
_chemical_name_common            none
_chemical_melting_point          'decomp. onset temperature 351 K'
_chemical_formula_moiety         'C40 H30 Cl2 N2 O2, 2(C6 H7 N)'
_chemical_formula_sum            'C52 H44 Cl2 N4 O2'
_chemical_formula_weight         827.81

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2840(4)
_cell_length_b                   25.5527(9)
_cell_length_c                   7.8072(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.3840(10)
_cell_angle_gamma                90
_cell_volume                     2034.59(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE SCXRD diffractometer'
_diffrn_measurement_method       'omega-and phi-scans, width 1.00 deg.'
_diffrn_detector_area_resol_mean n/a
_diffrn_reflns_number            55689
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         27.162
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4508
_reflns_number_gt                3576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2019.1-0, Bruker (2019).'
_computing_cell_refinement       
'SAINT V8.40A, Bruker AXS Inc.: Madison (WI), USA.'
_computing_data_reduction        
'SAINT V8.40A, Bruker AXS Inc.: Madison (WI), USA.'
_computing_structure_solution    'SHELXS-Version 2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+1.3994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4508
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.58981(16) 0.43279(6) 0.1089(2) 0.0201(3) Uani 1 1 d . . . . .
H1 H 0.515817 0.455357 0.093546 0.024 Uiso 1 1 calc R U . . .
C2 C 0.68705(16) 0.43853(7) 0.0034(2) 0.0247(4) Uani 1 1 d . . . . .
H2 H 0.679757 0.464900 -0.083132 0.030 Uiso 1 1 calc R U . . .
C3 C 0.79530(16) 0.40564(7) 0.0242(2) 0.0257(4) Uani 1 1 d . . . . .
H3 H 0.861867 0.409367 -0.048780 0.031 Uiso 1 1 calc R U . . .
C4 C 0.80663(16) 0.36747(7) 0.1507(2) 0.0228(4) Uani 1 1 d . . . . .
H4 H 0.880630 0.344897 0.165444 0.027 Uiso 1 1 calc R U . . .
C5 C 0.70805(15) 0.36258(6) 0.25631(19) 0.0173(3) Uani 1 1 d . . . . .
C6 C 0.59798(14) 0.39455(6) 0.23773(19) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.48874(14) 0.38728(6) 0.35119(19) 0.0144(3) Uani 1 1 d . . . . .
C8 C 0.54387(14) 0.35696(6) 0.51368(19) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.47973(15) 0.35730(6) 0.66124(19) 0.0185(3) Uani 1 1 d . . . . .
H9 H 0.402906 0.377899 0.662036 0.022 Uiso 1 1 calc R U . . .
C10 C 0.52580(16) 0.32830(6) 0.8060(2) 0.0215(3) Uani 1 1 d . . . . .
H10 H 0.480402 0.328816 0.904517 0.026 Uiso 1 1 calc R U . . .
C11 C 0.63895(16) 0.29833(6) 0.8067(2) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.670753 0.278286 0.905757 0.026 Uiso 1 1 calc R U . . .
C12 C 0.70494(16) 0.29774(6) 0.6635(2) 0.0205(3) Uani 1 1 d . . . . .
H12 H 0.782474 0.277532 0.663498 0.025 Uiso 1 1 calc R U . . .
C13 C 0.65665(15) 0.32705(6) 0.51934(19) 0.0166(3) Uani 1 1 d . . . . .
O14 O 0.72796(10) 0.32378(4) 0.38076(14) 0.0198(2) Uani 1 1 d . . . . .
C15 C 0.37568(14) 0.35660(6) 0.24721(18) 0.0148(3) Uani 1 1 d . . . . .
C16 C 0.36642(15) 0.30233(6) 0.2599(2) 0.0189(3) Uani 1 1 d . . . . .
H16 H 0.431049 0.283792 0.334020 0.023 Uiso 1 1 calc R U . . .
C17 C 0.26457(16) 0.27485(6) 0.1662(2) 0.0217(3) Uani 1 1 d . . . . .
H17 H 0.259523 0.237876 0.176084 0.026 Uiso 1 1 calc R U . . .
C18 C 0.17063(15) 0.30187(6) 0.0583(2) 0.0190(3) Uani 1 1 d . . . . .
C19 C 0.17905(15) 0.35563(6) 0.0392(2) 0.0203(3) Uani 1 1 d . . . . .
H19 H 0.115342 0.373842 -0.037401 0.024 Uiso 1 1 calc R U . . .
C20 C 0.28178(15) 0.38256(6) 0.13324(19) 0.0184(3) Uani 1 1 d . . . . .
H20 H 0.288158 0.419376 0.119658 0.022 Uiso 1 1 calc R U . . .
Cl21 Cl 0.03846(4) 0.26828(2) -0.05351(5) 0.02668(11) Uani 1 1 d . . . . .
N22 N 0.43709(13) 0.43919(5) 0.38914(16) 0.0158(3) Uani 1 1 d . . . . .
H22 H 0.3648(18) 0.4347(7) 0.444(2) 0.022(5) Uiso 1 1 d . . . . .
C23 C 0.52997(15) 0.47310(6) 0.4951(2) 0.0181(3) Uani 1 1 d . . . . .
H23A H 0.612771 0.475565 0.443482 0.022 Uiso 1 1 calc R U . . .
H23B H 0.550062 0.458240 0.612670 0.022 Uiso 1 1 calc R U . . .
C24 C 0.12754(16) 0.46523(6) 0.6802(2) 0.0212(3) Uani 1 1 d . . . . .
H24 H 0.173756 0.495900 0.720975 0.025 Uiso 1 1 calc R U . . .
C25 C -0.00692(15) 0.46376(6) 0.6872(2) 0.0195(3) Uani 1 1 d . . . . .
C26 C -0.07254(16) 0.41860(6) 0.6265(2) 0.0218(3) Uani 1 1 d . . . . .
H26 H -0.164730 0.415977 0.626094 0.026 Uiso 1 1 calc R U . . .
C27 C -0.00333(16) 0.37735(7) 0.5666(2) 0.0234(4) Uani 1 1 d . . . . .
H27 H -0.046663 0.345907 0.527420 0.028 Uiso 1 1 calc R U . . .
C28 C 0.13007(16) 0.38304(6) 0.5650(2) 0.0234(4) Uani 1 1 d . . . . .
H28 H 0.177268 0.354853 0.523088 0.028 Uiso 1 1 calc R U . . .
N29 N 0.19624(13) 0.42635(5) 0.61984(18) 0.0241(3) Uani 1 1 d . . . . .
C30 C -0.07651(17) 0.50946(7) 0.7552(2) 0.0244(4) Uani 1 1 d . . . . .
H30A H -0.166457 0.511222 0.696205 0.037 Uiso 1 1 calc R U . . .
H30B H -0.030083 0.541861 0.734274 0.037 Uiso 1 1 calc R U . . .
H30C H -0.078407 0.505109 0.879596 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(2) . ?
C1 C6 1.397(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 O14 1.3850(18) . ?
C5 C6 1.388(2) . ?
C6 C7 1.529(2) . ?
C7 N22 1.4731(18) . ?
C7 C8 1.532(2) . ?
C7 C15 1.544(2) . ?
C8 C13 1.385(2) . ?
C8 C9 1.399(2) . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 O14 1.3854(18) . ?
C15 C16 1.394(2) . ?
C15 C20 1.394(2) . ?
C16 C17 1.389(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C18 Cl21 1.7441(15) . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N22 C23 1.4646(19) . ?
N22 H22 0.911(19) . ?
C23 C23 1.512(3) 3_666 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N29 1.339(2) . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(2) . ?
C25 C30 1.502(2) . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(2) . ?
C27 H27 0.9500 . ?
C28 N29 1.340(2) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
C2 C1 C6 121.47(15) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C1 C2 C3 119.77(15) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.25(15) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.04(15) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
O14 C5 C6 122.65(13) . . ?
O14 C5 C4 115.24(14) . . ?
C6 C5 C4 122.11(15) . . ?
C5 C6 C1 117.36(14) . . ?
C5 C6 C7 121.20(13) . . ?
C1 C6 C7 121.42(13) . . ?
N22 C7 C6 108.54(12) . . ?
N22 C7 C8 113.17(12) . . ?
C6 C7 C8 108.66(12) . . ?
N22 C7 C15 107.24(11) . . ?
C6 C7 C15 108.48(12) . . ?
C8 C7 C15 110.63(12) . . ?
C13 C8 C9 117.30(14) . . ?
C13 C8 C7 121.66(13) . . ?
C9 C8 C7 121.02(13) . . ?
C10 C9 C8 121.41(15) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.76(15) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.02(14) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.23(15) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C8 C13 O14 122.25(13) . . ?
C8 C13 C12 122.28(14) . . ?
O14 C13 C12 115.47(13) . . ?
C5 O14 C13 117.34(11) . . ?
C16 C15 C20 118.06(14) . . ?
C16 C15 C7 121.44(13) . . ?
C20 C15 C7 120.47(13) . . ?
C17 C16 C15 121.29(14) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.29(14) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.84(14) . . ?
C17 C18 Cl21 119.86(12) . . ?
C19 C18 Cl21 119.30(12) . . ?
C18 C19 C20 119.20(14) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C15 121.27(14) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C23 N22 C7 114.88(12) . . ?
C23 N22 H22 108.8(11) . . ?
C7 N22 H22 108.6(11) . . ?
N22 C23 C23 109.01(15) . 3_666 ?
N22 C23 H23A 109.9 . . ?
C23 C23 H23A 109.9 3_666 . ?
N22 C23 H23B 109.9 . . ?
C23 C23 H23B 109.9 3_666 . ?
H23A C23 H23B 108.3 . . ?
N29 C24 C25 124.44(15) . . ?
N29 C24 H24 117.8 . . ?
C25 C24 H24 117.8 . . ?
C26 C25 C24 116.80(15) . . ?
C26 C25 C30 122.26(15) . . ?
C24 C25 C30 120.93(15) . . ?
C27 C26 C25 119.91(15) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 118.46(16) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
N29 C28 C27 123.25(16) . . ?
N29 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C24 N29 C28 117.11(14) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(2) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 O14 -179.31(14) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
O14 C5 C6 C1 179.13(13) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
O14 C5 C6 C7 -2.2(2) . . . . ?
C4 C5 C6 C7 177.93(14) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
C2 C1 C6 C7 -178.35(14) . . . . ?
C5 C6 C7 N22 143.79(13) . . . . ?
C1 C6 C7 N22 -37.62(18) . . . . ?
C5 C6 C7 C8 20.33(18) . . . . ?
C1 C6 C7 C8 -161.07(13) . . . . ?
C5 C6 C7 C15 -100.00(15) . . . . ?
C1 C6 C7 C15 78.59(17) . . . . ?
N22 C7 C8 C13 -140.77(14) . . . . ?
C6 C7 C8 C13 -20.13(18) . . . . ?
C15 C7 C8 C13 98.85(16) . . . . ?
N22 C7 C8 C9 41.03(19) . . . . ?
C6 C7 C8 C9 161.67(13) . . . . ?
C15 C7 C8 C9 -79.34(17) . . . . ?
C13 C8 C9 C10 -1.0(2) . . . . ?
C7 C8 C9 C10 177.25(14) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C9 C8 C13 O14 179.92(13) . . . . ?
C7 C8 C13 O14 1.7(2) . . . . ?
C9 C8 C13 C12 0.8(2) . . . . ?
C7 C8 C13 C12 -177.44(13) . . . . ?
C11 C12 C13 C8 -0.1(2) . . . . ?
C11 C12 C13 O14 -179.30(13) . . . . ?
C6 C5 O14 C13 -18.8(2) . . . . ?
C4 C5 O14 C13 161.09(13) . . . . ?
C8 C13 O14 C5 19.0(2) . . . . ?
C12 C13 O14 C5 -161.82(13) . . . . ?
N22 C7 C15 C16 -148.80(14) . . . . ?
C6 C7 C15 C16 94.15(16) . . . . ?
C8 C7 C15 C16 -24.95(19) . . . . ?
N22 C7 C15 C20 33.23(18) . . . . ?
C6 C7 C15 C20 -83.82(16) . . . . ?
C8 C7 C15 C20 157.08(13) . . . . ?
C20 C15 C16 C17 -2.0(2) . . . . ?
C7 C15 C16 C17 179.99(14) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C16 C17 C18 C19 1.8(2) . . . . ?
C16 C17 C18 Cl21 -177.40(12) . . . . ?
C17 C18 C19 C20 -1.6(2) . . . . ?
Cl21 C18 C19 C20 177.64(12) . . . . ?
C18 C19 C20 C15 -0.5(2) . . . . ?
C16 C15 C20 C19 2.2(2) . . . . ?
C7 C15 C20 C19 -179.72(14) . . . . ?
C6 C7 N22 C23 -65.79(15) . . . . ?
C8 C7 N22 C23 54.91(17) . . . . ?
C15 C7 N22 C23 177.20(12) . . . . ?
C7 N22 C23 C23 173.00(15) . . . 3_666 ?
N29 C24 C25 C26 -0.1(2) . . . . ?
N29 C24 C25 C30 -179.33(15) . . . . ?
C24 C25 C26 C27 1.4(2) . . . . ?
C30 C25 C26 C27 -179.40(15) . . . . ?
C25 C26 C27 C28 -1.6(2) . . . . ?
C26 C27 C28 N29 0.5(3) . . . . ?
C25 C24 N29 C28 -0.9(2) . . . . ?
C27 C28 N29 C24 0.8(2) . . . . ?

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
N22 H22 N29 0.911(19) 2.356(19) 3.2609(19) 172.2(15) . yes
C27 H27 O14 0.95 2.51 3.253(2) 134.7 1_455 yes

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.050


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 3-methylpyridine'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C_10OF12
_database_code_depnum_ccdc_archive 'CCDC 2463137'
loop_
_audit_author_name
_audit_author_address
'Mino Caira'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
"N,N'-Bis(9-(4-chlorophenyl)-9-xanthenyl)ethylenediamine 2-methylpyridine clathrate"
_chemical_name_common            none
_chemical_melting_point          'onset of decomposition 362 K'
_chemical_formula_moiety         'C40 H30 Cl2 N2 O2, 2(C6 H7 N)'
_chemical_formula_sum            'C52 H44 Cl2 N4 O2'
_chemical_formula_weight         827.81

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1122(4)
_cell_length_b                   25.8871(10)
_cell_length_c                   7.8505(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.923(2)
_cell_angle_gamma                90
_cell_volume                     2040.09(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  0.7297
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE SCXRD diffractometer'
_diffrn_measurement_method       'omega-and phi-scans, width 1.00 deg.'
_diffrn_detector_area_resol_mean n/a
_diffrn_reflns_number            57795
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5072
_reflns_number_gt                4247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2019.1-0, Bruker (2019).'
_computing_cell_refinement       
'SAINT V8.40A, Bruker AXS Inc.: Madison (WI), USA.'
_computing_data_reduction        
'SAINT V8.40A, Bruker AXS Inc.: Madison (WI), USA.'
_computing_structure_solution    'SHELXS-Version 2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.2769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5072
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.56313(14) 0.42880(6) 0.10932(18) 0.0213(3) Uani 1 1 d . . . . .
H1 H 0.491444 0.452694 0.092612 0.026 Uiso 1 1 calc R U . . .
C2 C 0.66072(15) 0.42977(6) 0.00020(18) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.656165 0.454364 -0.090150 0.031 Uiso 1 1 calc R U . . .
C3 C 0.76549(15) 0.39472(6) 0.02290(19) 0.0263(3) Uani 1 1 d . . . . .
H3 H 0.831602 0.394946 -0.053418 0.032 Uiso 1 1 calc R U . . .
C4 C 0.77373(14) 0.35960(6) 0.15599(19) 0.0236(3) Uani 1 1 d . . . . .
H4 H 0.845503 0.335732 0.172077 0.028 Uiso 1 1 calc R U . . .
C5 C 0.67588(13) 0.35948(5) 0.26648(17) 0.0181(3) Uani 1 1 d . . . . .
C6 C 0.56834(13) 0.39308(5) 0.24427(17) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.45460(12) 0.38970(5) 0.35557(16) 0.0143(2) Uani 1 1 d . . . . .
C8 C 0.50034(13) 0.35770(5) 0.51634(16) 0.0150(2) Uani 1 1 d . . . . .
C9 C 0.42678(14) 0.35754(5) 0.65581(17) 0.0191(3) Uani 1 1 d . . . . .
H9 H 0.348949 0.378277 0.651611 0.023 Uiso 1 1 calc R U . . .
C10 C 0.46470(15) 0.32780(5) 0.80029(18) 0.0222(3) Uani 1 1 d . . . . .
H10 H 0.413059 0.328148 0.893674 0.027 Uiso 1 1 calc R U . . .
C11 C 0.57875(15) 0.29743(5) 0.80784(18) 0.0227(3) Uani 1 1 d . . . . .
H11 H 0.604997 0.276951 0.906551 0.027 Uiso 1 1 calc R U . . .
C12 C 0.65393(14) 0.29699(5) 0.67212(18) 0.0210(3) Uani 1 1 d . . . . .
H12 H 0.731942 0.276333 0.676939 0.025 Uiso 1 1 calc R U . . .
C13 C 0.61396(13) 0.32724(5) 0.52775(17) 0.0164(3) Uani 1 1 d . . . . .
O14 O 0.69412(9) 0.32361(4) 0.39728(13) 0.0206(2) Uani 1 1 d . . . . .
C15 C 0.33701(12) 0.36307(5) 0.24662(16) 0.0144(2) Uani 1 1 d . . . . .
C16 C 0.32314(13) 0.30942(5) 0.24738(17) 0.0171(3) Uani 1 1 d . . . . .
H16 H 0.384773 0.289277 0.320376 0.021 Uiso 1 1 calc R U . . .
C17 C 0.22103(13) 0.28485(5) 0.14353(17) 0.0189(3) Uani 1 1 d . . . . .
H17 H 0.212788 0.248302 0.145360 0.023 Uiso 1 1 calc R U . . .
C18 C 0.13139(13) 0.31444(5) 0.03724(17) 0.0183(3) Uani 1 1 d . . . . .
C19 C 0.14361(13) 0.36779(5) 0.03138(17) 0.0190(3) Uani 1 1 d . . . . .
H19 H 0.082574 0.387704 -0.043217 0.023 Uiso 1 1 calc R U . . .
C20 C 0.24643(13) 0.39171(5) 0.13619(17) 0.0174(3) Uani 1 1 d . . . . .
H20 H 0.255160 0.428220 0.132555 0.021 Uiso 1 1 calc R U . . .
Cl21 Cl 0.00063(3) 0.28427(2) -0.09002(5) 0.02612(10) Uani 1 1 d . . . . .
N22 N 0.41298(11) 0.44239(4) 0.39601(14) 0.0161(2) Uani 1 1 d . . . . .
H22 H 0.3384(17) 0.4410(6) 0.445(2) 0.024(4) Uiso 1 1 d . . . . .
C23 C 0.51410(13) 0.47138(5) 0.50732(18) 0.0184(3) Uani 1 1 d . . . . .
H23A H 0.603455 0.464114 0.473513 0.022 Uiso 1 1 calc R U . . .
H23B H 0.513536 0.460229 0.627861 0.022 Uiso 1 1 calc R U . . .
C24 C 0.13881(15) 0.48185(6) 0.7031(2) 0.0264(3) Uani 1 1 d . . . . .
H24 H 0.217988 0.501497 0.729516 0.032 Uiso 1 1 calc R U . . .
C25 C 0.02149(16) 0.50203(6) 0.7490(2) 0.0275(3) Uani 1 1 d . . . . .
H25 H 0.020295 0.534424 0.805597 0.033 Uiso 1 1 calc R U . . .
C26 C -0.09387(15) 0.47368(6) 0.70993(19) 0.0261(3) Uani 1 1 d . . . . .
H26 H -0.176760 0.486603 0.736969 0.031 Uiso 1 1 calc R U . . .
C27 C -0.08681(14) 0.42613(6) 0.63076(18) 0.0226(3) Uani 1 1 d . . . . .
H27 H -0.164771 0.405752 0.604783 0.027 Uiso 1 1 calc R U . . .
C28 C 0.03532(14) 0.40840(5) 0.58953(17) 0.0198(3) Uani 1 1 d . . . . .
N29 N 0.14794(12) 0.43638(5) 0.62391(16) 0.0229(3) Uani 1 1 d . . . . .
C30 C 0.04821(15) 0.35702(6) 0.5049(2) 0.0271(3) Uani 1 1 d . . . . .
H30A H 0.067021 0.362309 0.386566 0.041 Uiso 1 1 calc R U . . .
H32C H -0.035187 0.337710 0.504467 0.041 Uiso 1 1 calc R U . . .
H31B H 0.121200 0.337469 0.568317 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(2) . ?
C1 C6 1.4024(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3923(19) . ?
C4 H4 0.9500 . ?
C5 O14 1.3802(16) . ?
C5 C6 1.3869(18) . ?
C6 C7 1.5285(18) . ?
C7 N22 1.4733(16) . ?
C7 C8 1.5338(17) . ?
C7 C15 1.5413(17) . ?
C8 C13 1.3875(18) . ?
C8 C9 1.3958(18) . ?
C9 C10 1.3862(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3968(18) . ?
C12 H12 0.9500 . ?
C13 O14 1.3838(16) . ?
C15 C16 1.3961(17) . ?
C15 C20 1.3960(18) . ?
C16 C17 1.3901(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3865(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.3879(19) . ?
C18 Cl21 1.7430(13) . ?
C19 C20 1.3912(18) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N22 C23 1.4686(16) . ?
N22 H22 0.886(17) . ?
C23 C23 1.511(2) 3_666 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N29 1.3398(19) . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(2) . ?
C27 H27 0.9500 . ?
C28 N29 1.3492(18) . ?
C28 C30 1.499(2) . ?
C30 H30A 0.9800 . ?
C30 H32C 0.9800 . ?
C30 H31B 0.9800 . ?

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
C2 C1 C6 121.03(13) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C1 C2 C3 119.90(14) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.18(13) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.38(14) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
O14 C5 C6 123.22(12) . . ?
O14 C5 C4 115.07(12) . . ?
C6 C5 C4 121.71(13) . . ?
C5 C6 C1 117.77(12) . . ?
C5 C6 C7 121.66(11) . . ?
C1 C6 C7 120.48(12) . . ?
N22 C7 C6 108.93(10) . . ?
N22 C7 C8 112.85(10) . . ?
C6 C7 C8 109.16(10) . . ?
N22 C7 C15 108.20(10) . . ?
C6 C7 C15 106.96(10) . . ?
C8 C7 C15 110.55(10) . . ?
C13 C8 C9 117.59(12) . . ?
C13 C8 C7 121.69(12) . . ?
C9 C8 C7 120.72(11) . . ?
C10 C9 C8 121.50(13) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.66(13) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.15(13) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.27(13) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
O14 C13 C8 123.04(12) . . ?
O14 C13 C12 115.12(12) . . ?
C8 C13 C12 121.83(13) . . ?
C5 O14 C13 117.86(10) . . ?
C16 C15 C20 118.18(12) . . ?
C16 C15 C7 120.92(11) . . ?
C20 C15 C7 120.77(11) . . ?
C17 C16 C15 121.37(12) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.06(12) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.02(12) . . ?
C17 C18 Cl21 119.55(10) . . ?
C19 C18 Cl21 119.42(11) . . ?
C18 C19 C20 119.11(12) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C15 121.24(12) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C23 N22 C7 113.88(10) . . ?
C23 N22 H22 109.4(11) . . ?
C7 N22 H22 109.6(11) . . ?
N22 C23 C23 110.14(13) . 3_666 ?
N22 C23 H23A 109.6 . . ?
C23 C23 H23A 109.6 3_666 . ?
N22 C23 H23B 109.6 . . ?
C23 C23 H23B 109.6 3_666 . ?
H23A C23 H23B 108.1 . . ?
N29 C24 C25 124.18(14) . . ?
N29 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C26 C25 C24 118.03(14) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C25 C26 C27 118.96(14) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 119.51(13) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
N29 C28 C27 121.86(13) . . ?
N29 C28 C30 116.65(12) . . ?
C27 C28 C30 121.50(13) . . ?
C24 N29 C28 117.44(13) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H32C 109.5 . . ?
H30A C30 H32C 109.5 . . ?
C28 C30 H31B 109.5 . . ?
H30A C30 H31B 109.5 . . ?
H32C C30 H31B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(2) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C3 C4 C5 O14 -178.87(12) . . . . ?
C3 C4 C5 C6 1.4(2) . . . . ?
O14 C5 C6 C1 178.15(12) . . . . ?
C4 C5 C6 C1 -2.14(19) . . . . ?
O14 C5 C6 C7 -5.29(19) . . . . ?
C4 C5 C6 C7 174.41(12) . . . . ?
C2 C1 C6 C5 1.2(2) . . . . ?
C2 C1 C6 C7 -175.40(12) . . . . ?
C5 C6 C7 N22 140.71(12) . . . . ?
C1 C6 C7 N22 -42.82(16) . . . . ?
C5 C6 C7 C8 17.08(16) . . . . ?
C1 C6 C7 C8 -166.45(12) . . . . ?
C5 C6 C7 C15 -102.55(13) . . . . ?
C1 C6 C7 C15 73.91(14) . . . . ?
N22 C7 C8 C13 -136.00(12) . . . . ?
C6 C7 C8 C13 -14.72(16) . . . . ?
C15 C7 C8 C13 102.67(13) . . . . ?
N22 C7 C8 C9 45.26(16) . . . . ?
C6 C7 C8 C9 166.54(11) . . . . ?
C15 C7 C8 C9 -76.07(14) . . . . ?
C13 C8 C9 C10 -0.51(19) . . . . ?
C7 C8 C9 C10 178.28(12) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C9 C8 C13 O14 179.12(11) . . . . ?
C7 C8 C13 O14 0.34(19) . . . . ?
C9 C8 C13 C12 0.51(19) . . . . ?
C7 C8 C13 C12 -178.26(12) . . . . ?
C11 C12 C13 O14 -178.93(12) . . . . ?
C11 C12 C13 C8 -0.2(2) . . . . ?
C6 C5 O14 C13 -11.08(18) . . . . ?
C4 C5 O14 C13 169.20(11) . . . . ?
C8 C13 O14 C5 13.57(18) . . . . ?
C12 C13 O14 C5 -167.74(11) . . . . ?
N22 C7 C15 C16 -153.32(12) . . . . ?
C6 C7 C15 C16 89.46(14) . . . . ?
C8 C7 C15 C16 -29.28(16) . . . . ?
N22 C7 C15 C20 30.84(16) . . . . ?
C6 C7 C15 C20 -86.38(14) . . . . ?
C8 C7 C15 C20 154.89(12) . . . . ?
C20 C15 C16 C17 -1.00(19) . . . . ?
C7 C15 C16 C17 -176.95(12) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C16 C17 C18 C19 1.0(2) . . . . ?
C16 C17 C18 Cl21 -178.54(10) . . . . ?
C17 C18 C19 C20 -1.0(2) . . . . ?
Cl21 C18 C19 C20 178.55(10) . . . . ?
C18 C19 C20 C15 0.0(2) . . . . ?
C16 C15 C20 C19 1.01(19) . . . . ?
C7 C15 C20 C19 176.96(12) . . . . ?
C6 C7 N22 C23 -66.97(14) . . . . ?
C8 C7 N22 C23 54.44(14) . . . . ?
C15 C7 N22 C23 177.09(11) . . . . ?
C7 N22 C23 C23 160.35(14) . . . 3_666 ?
N29 C24 C25 C26 -0.3(2) . . . . ?
C24 C25 C26 C27 1.4(2) . . . . ?
C25 C26 C27 C28 -1.2(2) . . . . ?
C26 C27 C28 N29 -0.3(2) . . . . ?
C26 C27 C28 C30 179.56(14) . . . . ?
C25 C24 N29 C28 -1.1(2) . . . . ?
C27 C28 N29 C24 1.3(2) . . . . ?
C30 C28 N29 C24 -178.49(13) . . . . ?

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
N22 H22 N29 0.886(17) 2.522(18) 3.4006(17) 171.6(15) . yes

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.048


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 2-methylpyridine'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aq087
_database_code_depnum_ccdc_archive 'CCDC 2463337'
loop_
_audit_author_name
_audit_author_address
'Eric Hosten'
;Nelson Mandela University
South Africa
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
N,N'-bis(9-(4-chlorophenyl)-9-xanthenyl)ethylene-diamine
;
_chemical_name_common            ?
_chemical_temperature_decomposition 345.25
_chemical_formula_moiety         'C40 H30 Cl2 N2 O2, 2(C5 H5 N)'
_chemical_formula_sum            'C50 H40 Cl2 N4 O2'
_chemical_formula_weight         799.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2394(4)
_cell_length_b                   25.2702(10)
_cell_length_c                   7.8761(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.0302(14)
_cell_angle_gamma                90
_cell_volume                     2022.63(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9391
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_power             70
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            59158
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5022
_reflns_number_gt                3649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2019/3 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material  
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'

_refine_special_details          
;All non-hydrogen atoms were refined anisotropically. Carbon-bound H atoms were
placed in calculated positions and were included in the refinement in the riding
model approximation, with Uiso(H) set to 1.2 Ueq(C).

The nitrogen-bound H atoms were located on a difference map and refined
freely.

The guest molecule is disorderd over two positions necessitating the use of 
RIGU, SAME and forcing the ring to a regular hexagon with a bond distance of 
1.39 Å (AFIX 66 in the SHELX program suite (Sheldrick, 2015)).

A number of reflections with large differences between their observed and
calculated intensities were omitted. This is due to obstruction by the beam
stop.,Disorder
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+1.1364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0073(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5022
_refine_ls_number_parameters     310
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.98927(5) 0.72502(3) 1.07373(8) 0.0613(2) Uani 1 1 d . . . . .
O1 O 0.29406(12) 0.67562(5) 0.60074(17) 0.0389(3) Uani 1 1 d . . . . .
N1 N 0.57965(15) 0.55856(5) 0.61216(18) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.53769(16) 0.61255(6) 0.6510(2) 0.0248(3) Uani 1 1 d . . . . .
C2 C 0.48021(18) 0.52853(7) 0.5027(2) 0.0328(4) Uani 1 1 d . . . . .
H2A H 0.470424 0.543407 0.385515 0.039 Uiso 1 1 calc R U . . .
H2B H 0.394292 0.531420 0.547508 0.039 Uiso 1 1 calc R U . . .
C11 C 0.42599(16) 0.60823(7) 0.7618(2) 0.0274(4) Uani 1 1 d . . . . .
C12 C 0.31509(17) 0.63998(7) 0.7338(2) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.21527(19) 0.63740(9) 0.8382(3) 0.0441(5) Uani 1 1 d . . . . .
H13 H 0.140276 0.659647 0.816808 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2260(2) 0.60238(10) 0.9725(3) 0.0497(5) Uani 1 1 d . . . . .
H14 H 0.158747 0.600772 1.045501 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3343(2) 0.56947(9) 1.0020(3) 0.0453(5) Uani 1 1 d . . . . .
H15 H 0.340697 0.544755 1.093518 0.054 Uiso 1 1 calc R U . . .
C16 C 0.43302(19) 0.57266(8) 0.8978(2) 0.0361(4) Uani 1 1 d . . . . .
H16 H 0.507441 0.550116 0.919365 0.043 Uiso 1 1 calc R U . . .
C21 C 0.49085(17) 0.64430(6) 0.4896(2) 0.0272(4) Uani 1 1 d . . . . .
C22 C 0.37480(17) 0.67288(7) 0.4730(2) 0.0306(4) Uani 1 1 d . . . . .
C23 C 0.3320(2) 0.70136(7) 0.3251(3) 0.0412(5) Uani 1 1 d . . . . .
H23 H 0.251944 0.720708 0.316738 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4064(2) 0.70122(8) 0.1917(2) 0.0452(5) Uani 1 1 d . . . . .
H24 H 0.377747 0.720493 0.090406 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5229(2) 0.67313(8) 0.2042(2) 0.0440(5) Uani 1 1 d . . . . .
H25 H 0.574466 0.673222 0.111878 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5643(2) 0.64484(7) 0.3515(2) 0.0362(4) Uani 1 1 d . . . . .
H26 H 0.644247 0.625421 0.358683 0.043 Uiso 1 1 calc R U . . .
C31 C 0.65457(16) 0.64066(7) 0.7558(2) 0.0257(3) Uani 1 1 d . . . . .
C32 C 0.66412(18) 0.69546(7) 0.7555(2) 0.0336(4) Uani 1 1 d . . . . .
H32 H 0.599683 0.715548 0.686244 0.040 Uiso 1 1 calc R U . . .
C33 C 0.76588(18) 0.72151(8) 0.8543(2) 0.0385(4) Uani 1 1 d . . . . .
H33 H 0.771208 0.759030 0.852464 0.046 Uiso 1 1 calc R U . . .
C34 C 0.85859(17) 0.69253(8) 0.9546(2) 0.0375(4) Uani 1 1 d . . . . .
C35 C 0.85121(19) 0.63810(8) 0.9603(3) 0.0416(5) Uani 1 1 d . . . . .
H35 H 0.915273 0.618383 1.031440 0.050 Uiso 1 1 calc R U . . .
C36 C 0.74912(18) 0.61245(8) 0.8610(2) 0.0357(4) Uani 1 1 d . . . . .
H36 H 0.743689 0.574953 0.864824 0.043 Uiso 1 1 calc R U . . .
H1 H 0.6507(19) 0.5604(7) 0.561(2) 0.027(5) Uiso 1 1 d . . . . .
N4 N 0.8431(6) 0.5660(4) 0.3946(12) 0.046(3) Uani 0.481(16) 1 d G . P A 1
C41 C 0.8510(5) 0.5197(3) 0.3011(12) 0.044(2) Uani 0.481(16) 1 d G . P A 1
H41 H 0.774168 0.499130 0.269285 0.053 Uiso 0.481(16) 1 calc R U P A 1
C42 C 0.9712(6) 0.5035(2) 0.2541(9) 0.0451(18) Uani 0.481(16) 1 d G . P A 1
H42 H 0.976556 0.471816 0.190158 0.054 Uiso 0.481(16) 1 calc R U P A 1
C43 C 1.0835(4) 0.5335(3) 0.3006(8) 0.0468(17) Uani 0.481(16) 1 d G . P A 1
H43 H 1.165708 0.522440 0.268438 0.056 Uiso 0.481(16) 1 calc R U P A 1
C44 C 1.0757(7) 0.5798(3) 0.3941(9) 0.054(2) Uani 0.481(16) 1 d G . P A 1
H44 H 1.152472 0.600379 0.425845 0.065 Uiso 0.481(16) 1 calc R U P A 1
C45 C 0.9555(9) 0.5961(3) 0.4411(11) 0.056(2) Uani 0.481(16) 1 d G . P A 1
H45 H 0.950085 0.627694 0.504974 0.067 Uiso 0.481(16) 1 calc R U P A 1
N5 N 0.8263(8) 0.5628(5) 0.3892(15) 0.067(3) Uani 0.519(16) 1 d . . P A 2
C51 C 0.8823(12) 0.5259(5) 0.3074(15) 0.065(2) Uani 0.519(16) 1 d . . P A 2
H51 H 0.825307 0.498306 0.261988 0.078 Uiso 0.519(16) 1 calc R U P A 2
C52 C 1.0096(13) 0.5207(6) 0.2772(12) 0.081(3) Uani 0.519(16) 1 d . . P A 2
H52 H 1.039662 0.491723 0.215704 0.097 Uiso 0.519(16) 1 calc R U P A 2
C53 C 1.0897(8) 0.5601(8) 0.3414(15) 0.092(5) Uani 0.519(16) 1 d . . P A 2
H53 H 1.181158 0.558542 0.331407 0.110 Uiso 0.519(16) 1 calc R U P A 2
C54 C 1.0396(10) 0.6021(7) 0.4205(12) 0.084(3) Uani 0.519(16) 1 d . . P A 2
H54 H 1.091741 0.631680 0.460250 0.101 Uiso 0.519(16) 1 calc R U P A 2
C55 C 0.9097(10) 0.5984(4) 0.4385(12) 0.069(2) Uani 0.519(16) 1 d . . P A 2
H55 H 0.875792 0.627214 0.497260 0.082 Uiso 0.519(16) 1 calc R U P A 2


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -3.00 -4.00 0.0670
2.00 0.00 -3.00 0.0270
-3.00 2.00 -2.00 0.1020
1.00 -4.00 -1.00 0.1140
0.00 4.00 -1.00 0.0870
2.00 -4.00 -1.00 0.1090
0.00 1.00 0.00 0.0850
0.00 -1.00 0.00 0.1520
-4.00 -1.00 0.00 0.0820
1.00 -4.00 0.00 0.1460
-3.00 1.00 0.00 0.0810
3.00 -2.00 0.00 0.1360
-1.00 -4.00 2.00 0.0970
4.00 1.00 3.00 0.1170
1.00 4.00 3.00 0.1130
-2.00 -3.00 3.00 0.0870
-2.00 -1.00 4.00 0.0830
1.00 -1.00 4.00 0.0930
-3.00 3.00 4.00 0.0790

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 C34 1.7431(18) . ?
O1 C12 1.378(2) . ?
O1 C22 1.380(2) . ?
N1 C2 1.463(2) . ?
N1 C1 1.474(2) . ?
N1 H1 0.874(19) . ?
C1 C11 1.525(2) . ?
C1 C21 1.530(2) . ?
C1 C31 1.541(2) . ?
C2 C2 1.500(3) 3_666 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C12 1.386(2) . ?
C11 C16 1.394(2) . ?
C12 C13 1.390(3) . ?
C13 C14 1.373(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.383(2) . ?
C21 C26 1.396(3) . ?
C22 C23 1.393(2) . ?
C23 C24 1.371(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.388(2) . ?
C31 C36 1.391(2) . ?
C32 C33 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N4 C41 1.3900 . ?
N4 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
N5 C55 1.270(10) . ?
N5 C51 1.306(9) . ?
C51 C52 1.359(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.348(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.362(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.358(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?

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
C12 O1 C22 118.02(14) . . ?
C2 N1 C1 113.77(13) . . ?
C2 N1 H1 108.3(12) . . ?
C1 N1 H1 109.1(12) . . ?
N1 C1 C11 108.10(13) . . ?
N1 C1 C21 112.48(13) . . ?
C11 C1 C21 109.40(13) . . ?
N1 C1 C31 108.11(13) . . ?
C11 C1 C31 108.32(13) . . ?
C21 C1 C31 110.32(13) . . ?
N1 C2 C2 110.13(18) . 3_666 ?
N1 C2 H2A 109.6 . . ?
C2 C2 H2A 109.6 3_666 . ?
N1 C2 H2B 109.6 . . ?
C2 C2 H2B 109.6 3_666 . ?
H2A C2 H2B 108.1 . . ?
C12 C11 C16 117.39(16) . . ?
C12 C11 C1 121.65(15) . . ?
C16 C11 C1 120.95(15) . . ?
O1 C12 C11 123.23(16) . . ?
O1 C12 C13 115.01(17) . . ?
C11 C12 C13 121.75(18) . . ?
C14 C13 C12 119.42(19) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.22(19) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.73(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.47(18) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C22 C21 C26 117.37(16) . . ?
C22 C21 C1 122.06(15) . . ?
C26 C21 C1 120.57(16) . . ?
O1 C22 C21 122.79(15) . . ?
O1 C22 C23 115.37(17) . . ?
C21 C22 C23 121.83(18) . . ?
C24 C23 C22 119.47(19) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.16(18) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.24(19) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C31 C36 117.91(16) . . ?
C32 C31 C1 120.60(15) . . ?
C36 C31 C1 121.38(15) . . ?
C33 C32 C31 121.35(17) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 119.30(18) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.02(17) . . ?
C33 C34 Cl1 119.38(16) . . ?
C35 C34 Cl1 119.60(15) . . ?
C34 C35 C36 119.22(18) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 121.19(18) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C41 N4 C45 120.0 . . ?
C42 C41 N4 120.0 . . ?
C42 C41 H41 120.0 . . ?
N4 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 N4 120.0 . . ?
C44 C45 H45 120.0 . . ?
N4 C45 H45 120.0 . . ?
C55 N5 C51 109.8(9) . . ?
N5 C51 C52 130.0(9) . . ?
N5 C51 H51 115.0 . . ?
C52 C51 H51 115.0 . . ?
C53 C52 C51 114.6(8) . . ?
C53 C52 H52 122.7 . . ?
C51 C52 H52 122.7 . . ?
C52 C53 C54 120.0(9) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 115.1(11) . . ?
C55 C54 H54 122.5 . . ?
C53 C54 H54 122.5 . . ?
N5 C55 C54 130.3(10) . . ?
N5 C55 H55 114.9 . . ?
C54 C55 H55 114.9 . . ?

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
C2 N1 C1 C11 66.87(17) . . . . ?
C2 N1 C1 C21 -54.03(19) . . . . ?
C2 N1 C1 C31 -176.08(14) . . . . ?
C1 N1 C2 C2 -169.11(18) . . . 3_666 ?
N1 C1 C11 C12 -137.22(16) . . . . ?
C21 C1 C11 C12 -14.4(2) . . . . ?
C31 C1 C11 C12 105.86(17) . . . . ?
N1 C1 C11 C16 44.0(2) . . . . ?
C21 C1 C11 C16 166.83(15) . . . . ?
C31 C1 C11 C16 -72.88(19) . . . . ?
C22 O1 C12 C11 11.9(2) . . . . ?
C22 O1 C12 C13 -167.22(16) . . . . ?
C16 C11 C12 O1 -177.98(16) . . . . ?
C1 C11 C12 O1 3.2(3) . . . . ?
C16 C11 C12 C13 1.0(3) . . . . ?
C1 C11 C12 C13 -177.74(16) . . . . ?
O1 C12 C13 C14 178.86(18) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C1 C11 C16 C15 178.11(17) . . . . ?
N1 C1 C21 C22 132.58(16) . . . . ?
C11 C1 C21 C22 12.4(2) . . . . ?
C31 C1 C21 C22 -106.63(17) . . . . ?
N1 C1 C21 C26 -46.7(2) . . . . ?
C11 C1 C21 C26 -166.83(15) . . . . ?
C31 C1 C21 C26 74.12(19) . . . . ?
C12 O1 C22 C21 -14.0(2) . . . . ?
C12 O1 C22 C23 166.44(15) . . . . ?
C26 C21 C22 O1 -179.68(15) . . . . ?
C1 C21 C22 O1 1.0(2) . . . . ?
C26 C21 C22 C23 -0.2(2) . . . . ?
C1 C21 C22 C23 -179.44(15) . . . . ?
O1 C22 C23 C24 179.59(16) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C1 C21 C26 C25 179.65(16) . . . . ?
N1 C1 C31 C32 155.16(16) . . . . ?
C11 C1 C31 C32 -87.93(19) . . . . ?
C21 C1 C31 C32 31.8(2) . . . . ?
N1 C1 C31 C36 -28.7(2) . . . . ?
C11 C1 C31 C36 88.25(19) . . . . ?
C21 C1 C31 C36 -152.04(16) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
C1 C31 C32 C33 177.45(16) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C32 C33 C34 Cl1 178.05(15) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
Cl1 C34 C35 C36 -178.02(15) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C32 C31 C36 C35 -1.1(3) . . . . ?
C1 C31 C36 C35 -177.38(17) . . . . ?
C45 N4 C41 C42 0.0 . . . . ?
N4 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 N4 0.0 . . . . ?
C41 N4 C45 C44 0.0 . . . . ?
C55 N5 C51 C52 2.6(10) . . . . ?
N5 C51 C52 C53 -0.3(11) . . . . ?
C51 C52 C53 C54 -3.5(12) . . . . ?
C52 C53 C54 C55 4.5(14) . . . . ?
C51 N5 C55 C54 -1.2(11) . . . . ?
C53 C54 C55 N5 -2.1(14) . . . . ?

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
N1 H1 N5 0.874(19) 2.38(2) 3.249(10) 172.7(16) . yes
N1 H1 N4 0.874(19) 2.50(2) 3.373(7) 175.8(16) . yes
C26 H26 N5 0.95 2.44 3.375(10) 170 . yes
C26 H26 N4 0.95 2.52 3.464(7) 174 . yes
C36 H36 N1 0.95 2.48 2.806(2) 100 . yes
C54 H54 O1 0.95 2.49 3.369(11) 154 1_655 yes

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.049

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C_8OF12
_database_code_depnum_ccdc_archive 'CCDC 2463141'
loop_
_audit_author_name
_audit_author_address
'Mino Caira'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'N,N?-Bis(9-(4-chlorophenyl)-9-xanthenyl)ethylenediamine 4-methylpyridine clathrate'
_chemical_name_common            none
_chemical_melting_point          'onset of decomposition at 341 K'
_chemical_formula_moiety         'C40 H30 Cl2 N2 O2, 2(C6 H7 N)'
_chemical_formula_sum            'C52 H44 Cl2 N4 O2'
_chemical_formula_weight         827.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8825(6)
_cell_length_b                   11.6416(4)
_cell_length_c                   24.0763(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.2790(10)
_cell_angle_gamma                90
_cell_volume                     4127.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9359
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_T_max  0.7114
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE SCXRD diffractometer'
_diffrn_measurement_method       'omega-and phi-scans, width 1.00 deg.'
_diffrn_detector_area_resol_mean n/a
_diffrn_reflns_number            195964
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10302
_reflns_number_gt                8413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2019.1-0, Bruker (2019).'
_computing_cell_refinement       
'SAINT V8.40A, Bruker AXS Inc.: Madison (WI), USA.'
_computing_data_reduction        
'SAINT V8.40A, Bruker AXS Inc.: Madison (WI), USA.'
_computing_structure_solution    'SHELXS-Version 2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+2.1111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10302
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.46682(9) 0.68892(12) 0.38141(6) 0.0216(3) Uani 1 1 d . . . . .
H1 H 0.469559 0.614284 0.365785 0.026 Uiso 1 1 calc R U . . .
C2 C 0.54635(9) 0.75016(13) 0.39642(6) 0.0271(3) Uani 1 1 d . . . . .
H2 H 0.603020 0.717455 0.391212 0.032 Uiso 1 1 calc R U . . .
C3 C 0.54311(10) 0.85973(13) 0.41917(6) 0.0273(3) Uani 1 1 d . . . . .
H3 H 0.597634 0.901909 0.429374 0.033 Uiso 1 1 calc R U . . .
C4 C 0.46106(10) 0.90714(12) 0.42691(6) 0.0226(3) Uani 1 1 d . . . . .
H4 H 0.458611 0.981981 0.442352 0.027 Uiso 1 1 calc R U . . .
C5 C 0.38137(9) 0.84392(11) 0.41180(5) 0.0166(2) Uani 1 1 d . . . . .
C6 C 0.38250(8) 0.73484(10) 0.38881(5) 0.0148(2) Uani 1 1 d . . . . .
C7 C 0.29464(8) 0.67079(10) 0.36756(5) 0.0128(2) Uani 1 1 d . . . . .
C8 C 0.21654(8) 0.72466(10) 0.39298(5) 0.0141(2) Uani 1 1 d . . . . .
C9 C 0.13380(9) 0.66721(11) 0.39166(5) 0.0196(3) Uani 1 1 d . . . . .
H9 H 0.126766 0.593066 0.375123 0.024 Uiso 1 1 calc R U . . .
C10 C 0.06188(9) 0.71572(13) 0.41386(6) 0.0250(3) Uani 1 1 d . . . . .
H10 H 0.006071 0.675398 0.412259 0.030 Uiso 1 1 calc R U . . .
C11 C 0.07179(10) 0.82377(13) 0.43852(6) 0.0250(3) Uani 1 1 d . . . . .
H11 H 0.022728 0.857293 0.453985 0.030 Uiso 1 1 calc R U . . .
C12 C 0.15287(9) 0.88254(12) 0.44059(5) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.159788 0.956419 0.457417 0.027 Uiso 1 1 calc R U . . .
C13 C 0.22439(9) 0.83258(11) 0.41779(5) 0.0164(2) Uani 1 1 d . . . . .
O14 O 0.30255(6) 0.89780(8) 0.42138(4) 0.01978(19) Uani 1 1 d . . . . .
C15 C 0.30233(8) 0.54419(10) 0.38544(5) 0.0136(2) Uani 1 1 d . . . . .
C16 C 0.32878(8) 0.51740(11) 0.44209(5) 0.0162(2) Uani 1 1 d . . . . .
H16 H 0.345071 0.577519 0.468292 0.019 Uiso 1 1 calc R U . . .
C17 C 0.33160(9) 0.40444(11) 0.46058(5) 0.0178(2) Uani 1 1 d . . . . .
H17 H 0.350037 0.386853 0.499068 0.021 Uiso 1 1 calc R U . . .
C18 C 0.30699(8) 0.31743(10) 0.42186(5) 0.0164(2) Uani 1 1 d . . . . .
C19 C 0.28088(8) 0.34111(10) 0.36573(5) 0.0166(2) Uani 1 1 d . . . . .
H19 H 0.264496 0.280651 0.339734 0.020 Uiso 1 1 calc R U . . .
C20 C 0.27888(8) 0.45515(10) 0.34762(5) 0.0153(2) Uani 1 1 d . . . . .
H20 H 0.261270 0.472127 0.308992 0.018 Uiso 1 1 calc R U . . .
Cl21 Cl 0.30819(2) 0.17496(3) 0.44446(2) 0.02250(8) Uani 1 1 d . . . . .
N22 N 0.27345(7) 0.67706(9) 0.30541(4) 0.0142(2) Uani 1 1 d . . . . .
H22 H 0.3171(10) 0.6415(13) 0.2914(6) 0.015(4) Uiso 1 1 d . . . . .
C23 C 0.26551(9) 0.79427(10) 0.28297(5) 0.0160(2) Uani 1 1 d . . . . .
H23A H 0.321738 0.837662 0.296195 0.019 Uiso 1 1 calc R U . . .
H23B H 0.214139 0.833984 0.296688 0.019 Uiso 1 1 calc R U . . .
C24 C 0.24997(9) 0.79087(10) 0.21914(5) 0.0158(2) Uani 1 1 d . . . . .
H24A H 0.301593 0.751814 0.205385 0.019 Uiso 1 1 calc R U . . .
H24B H 0.194010 0.746954 0.205892 0.019 Uiso 1 1 calc R U . . .
N25 N 0.24126(7) 0.90837(9) 0.19686(4) 0.0139(2) Uani 1 1 d . . . . .
H25 H 0.1980(11) 0.9436(13) 0.2128(6) 0.019(4) Uiso 1 1 d . . . . .
C26 C 0.37101(8) 0.91300(11) 0.10719(5) 0.0173(2) Uani 1 1 d . . . . .
H26 H 0.382070 0.984175 0.126256 0.021 Uiso 1 1 calc R U . . .
C27 C 0.43911(9) 0.86437(12) 0.08119(5) 0.0201(3) Uani 1 1 d . . . . .
H27 H 0.496256 0.901543 0.082797 0.024 Uiso 1 1 calc R U . . .
C28 C 0.42306(9) 0.76045(12) 0.05266(5) 0.0206(3) Uani 1 1 d . . . . .
H28 H 0.469124 0.727121 0.034324 0.025 Uiso 1 1 calc R U . . .
C29 C 0.34021(9) 0.70584(11) 0.05101(5) 0.0187(3) Uani 1 1 d . . . . .
H29 H 0.329235 0.634932 0.031700 0.022 Uiso 1 1 calc R U . . .
C30 C 0.27271(8) 0.75565(10) 0.07795(5) 0.0156(2) Uani 1 1 d . . . . .
C31 C 0.28648(8) 0.85996(10) 0.10607(5) 0.0134(2) Uani 1 1 d . . . . .
C32 C 0.21294(8) 0.91495(10) 0.13526(5) 0.0126(2) Uani 1 1 d . . . . .
C33 C 0.12291(8) 0.85289(10) 0.11813(5) 0.0143(2) Uani 1 1 d . . . . .
C34 C 0.04256(9) 0.89740(11) 0.13315(6) 0.0206(3) Uani 1 1 d . . . . .
H34 H 0.043591 0.970540 0.150723 0.025 Uiso 1 1 calc R U . . .
C35 C -0.03843(9) 0.83749(12) 0.12303(6) 0.0245(3) Uani 1 1 d . . . . .
H35 H -0.092286 0.869348 0.133541 0.029 Uiso 1 1 calc R U . . .
C36 C -0.04045(9) 0.73029(12) 0.09736(6) 0.0229(3) Uani 1 1 d . . . . .
H36 H -0.095837 0.688640 0.090519 0.028 Uiso 1 1 calc R U . . .
C37 C 0.03755(9) 0.68419(11) 0.08179(5) 0.0207(3) Uani 1 1 d . . . . .
H37 H 0.036180 0.611011 0.064224 0.025 Uiso 1 1 calc R U . . .
C38 C 0.11872(8) 0.74627(11) 0.09213(5) 0.0161(2) Uani 1 1 d . . . . .
O39 O 0.19338(6) 0.69350(8) 0.07534(4) 0.01931(19) Uani 1 1 d . . . . .
C40 C 0.20387(8) 1.04187(10) 0.11773(5) 0.0134(2) Uani 1 1 d . . . . .
C41 C 0.17120(9) 1.06906(11) 0.06186(5) 0.0164(2) Uani 1 1 d . . . . .
H41 H 0.153412 1.009038 0.035858 0.020 Uiso 1 1 calc R U . . .
C42 C 0.16438(9) 1.18245(11) 0.04384(5) 0.0180(2) Uani 1 1 d . . . . .
H42 H 0.142315 1.200375 0.005826 0.022 Uiso 1 1 calc R U . . .
C43 C 0.19042(8) 1.26910(10) 0.08240(5) 0.0165(2) Uani 1 1 d . . . . .
C44 C 0.22293(8) 1.24524(10) 0.13781(5) 0.0172(2) Uani 1 1 d . . . . .
H44 H 0.240384 1.305578 0.163690 0.021 Uiso 1 1 calc R U . . .
C45 C 0.22965(8) 1.13055(10) 0.15509(5) 0.0160(2) Uani 1 1 d . . . . .
H45 H 0.252269 1.113065 0.193081 0.019 Uiso 1 1 calc R U . . .
Cl46 Cl 0.18235(2) 1.41256(3) 0.06072(2) 0.02209(8) Uani 1 1 d . . . . .
N47 N 0.36269(9) 0.43706(12) 0.22660(6) 0.0322(3) Uani 1 1 d . . . . .
C48 C 0.44377(11) 0.41190(14) 0.25622(7) 0.0347(4) Uani 1 1 d . . . . .
H48 H 0.445877 0.354295 0.284322 0.042 Uiso 1 1 calc R U . . .
C49 C 0.52430(10) 0.46431(13) 0.24850(6) 0.0259(3) Uani 1 1 d . . . . .
H49 H 0.579856 0.441526 0.270203 0.031 Uiso 1 1 calc R U . . .
C50 C 0.52310(9) 0.55032(11) 0.20880(6) 0.0206(3) Uani 1 1 d . . . . .
C51 C 0.43935(10) 0.57955(12) 0.17915(6) 0.0237(3) Uani 1 1 d . . . . .
H51 H 0.434764 0.639998 0.152388 0.028 Uiso 1 1 calc R U . . .
C52 C 0.36274(9) 0.52043(13) 0.18870(6) 0.0250(3) Uani 1 1 d . . . . .
H52 H 0.306535 0.540401 0.166915 0.030 Uiso 1 1 calc R U . . .
C53 C 0.60864(11) 0.60862(15) 0.19762(8) 0.0368(4) Uani 1 1 d . . . . .
H53A H 0.627388 0.665137 0.227190 0.055 Uiso 1 1 calc R U . . .
H53B H 0.597675 0.647541 0.161178 0.055 Uiso 1 1 calc R U . . .
H53C H 0.656729 0.551254 0.197186 0.055 Uiso 1 1 calc R U . . .
N54 N 0.13621(9) 1.14735(13) 0.27131(6) 0.0357(3) Uani 1 1 d . . . . .
C55 C 0.13322(10) 1.05790(13) 0.30548(6) 0.0271(3) Uani 1 1 d . . . . .
H55 H 0.188536 1.032652 0.326620 0.033 Uiso 1 1 calc R U . . .
C56 C 0.05481(10) 0.99974(12) 0.31203(6) 0.0245(3) Uani 1 1 d . . . . .
H56 H 0.057281 0.934386 0.335826 0.029 Uiso 1 1 calc R U . . .
C57 C -0.02791(9) 1.03720(12) 0.28363(6) 0.0214(3) Uani 1 1 d . . . . .
C58 C -0.02581(10) 1.12979(13) 0.24802(6) 0.0272(3) Uani 1 1 d . . . . .
H58 H -0.080418 1.158700 0.227492 0.033 Uiso 1 1 calc R U . . .
C59 C 0.05646(12) 1.17987(15) 0.24258(7) 0.0378(4) Uani 1 1 d . . . . .
H59 H 0.056568 1.241519 0.216741 0.045 Uiso 1 1 calc R U . . .
C60 C -0.11577(11) 0.98106(16) 0.29171(8) 0.0384(4) Uani 1 1 d . . . . .
H60A H -0.164641 1.038176 0.286619 0.058 Uiso 1 1 calc R U . . .
H60B H -0.110525 0.948978 0.329674 0.058 Uiso 1 1 calc R U . . .
H60C H -0.129580 0.919331 0.264128 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3845(19) . ?
C1 C6 1.3988(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3988(18) . ?
C4 H4 0.9500 . ?
C5 O14 1.3785(15) . ?
C5 C6 1.3864(17) . ?
C6 C7 1.5279(16) . ?
C7 N22 1.4858(15) . ?
C7 C8 1.5245(16) . ?
C7 C15 1.5352(16) . ?
C8 C13 1.3886(17) . ?
C8 C9 1.3976(17) . ?
C9 C10 1.3839(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3931(18) . ?
C12 H12 0.9500 . ?
C13 O14 1.3814(15) . ?
C15 C20 1.3906(17) . ?
C15 C16 1.3991(16) . ?
C16 C17 1.3871(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3896(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.3793(18) . ?
C18 Cl21 1.7449(12) . ?
C19 C20 1.3964(17) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N22 C23 1.4661(15) . ?
N22 H22 0.878(16) . ?
C23 C24 1.5212(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N25 1.4683(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N25 C32 1.4842(15) . ?
N25 H25 0.895(16) . ?
C26 C27 1.3864(18) . ?
C26 C31 1.3983(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.3949(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.3827(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.3977(17) . ?
C29 H29 0.9500 . ?
C30 O39 1.3783(15) . ?
C30 C31 1.3911(17) . ?
C31 C32 1.5242(16) . ?
C32 C33 1.5259(16) . ?
C32 C40 1.5372(16) . ?
C33 C38 1.3875(17) . ?
C33 C34 1.3978(17) . ?
C34 C35 1.3834(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3990(17) . ?
C37 H37 0.9500 . ?
C38 O39 1.3801(15) . ?
C40 C45 1.3867(17) . ?
C40 C41 1.3992(16) . ?
C41 C42 1.3887(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.3878(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.3802(18) . ?
C43 Cl46 1.7488(12) . ?
C44 C45 1.3978(17) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
N47 C52 1.332(2) . ?
N47 C48 1.343(2) . ?
C48 C49 1.381(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.3827(19) . ?
C49 H49 0.9500 . ?
C50 C51 1.3865(19) . ?
C50 C53 1.501(2) . ?
C51 C52 1.379(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N54 C55 1.332(2) . ?
N54 C59 1.339(2) . ?
C55 C56 1.378(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.3896(19) . ?
C56 H56 0.9500 . ?
C57 C58 1.3803(19) . ?
C57 C60 1.499(2) . ?
C58 C59 1.379(2) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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
C2 C1 C6 121.26(13) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C1 C2 C3 119.87(13) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.15(13) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.28(13) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
O14 C5 C6 122.89(11) . . ?
O14 C5 C4 115.29(11) . . ?
C6 C5 C4 121.82(12) . . ?
C5 C6 C1 117.62(12) . . ?
C5 C6 C7 121.45(11) . . ?
C1 C6 C7 120.73(11) . . ?
N22 C7 C8 108.70(9) . . ?
N22 C7 C6 111.13(9) . . ?
C8 C7 C6 109.27(10) . . ?
N22 C7 C15 109.03(9) . . ?
C8 C7 C15 108.22(9) . . ?
C6 C7 C15 110.42(10) . . ?
C13 C8 C9 117.52(11) . . ?
C13 C8 C7 121.54(11) . . ?
C9 C8 C7 120.94(11) . . ?
C10 C9 C8 121.59(12) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.60(13) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.13(12) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.46(13) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
O14 C13 C8 122.83(11) . . ?
O14 C13 C12 115.47(11) . . ?
C8 C13 C12 121.70(12) . . ?
C5 O14 C13 117.94(10) . . ?
C20 C15 C16 118.76(11) . . ?
C20 C15 C7 122.03(10) . . ?
C16 C15 C7 119.11(10) . . ?
C17 C16 C15 121.03(11) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.87(11) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 121.44(11) . . ?
C19 C18 Cl21 118.96(10) . . ?
C17 C18 Cl21 119.59(10) . . ?
C18 C19 C20 119.10(11) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C19 120.81(11) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C23 N22 C7 114.27(9) . . ?
C23 N22 H22 108.8(10) . . ?
C7 N22 H22 107.6(10) . . ?
N22 C23 C24 109.91(10) . . ?
N22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N25 C24 C23 109.72(10) . . ?
N25 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N25 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C24 N25 C32 114.24(9) . . ?
C24 N25 H25 107.5(10) . . ?
C32 N25 H25 106.7(10) . . ?
C27 C26 C31 121.68(12) . . ?
C27 C26 H26 119.2 . . ?
C31 C26 H26 119.2 . . ?
C26 C27 C28 119.48(12) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.11(12) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.57(12) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
O39 C30 C31 123.07(11) . . ?
O39 C30 C29 115.41(11) . . ?
C31 C30 C29 121.51(12) . . ?
C30 C31 C26 117.65(11) . . ?
C30 C31 C32 121.73(11) . . ?
C26 C31 C32 120.62(11) . . ?
N25 C32 C31 108.64(9) . . ?
N25 C32 C33 110.96(9) . . ?
C31 C32 C33 109.71(10) . . ?
N25 C32 C40 108.97(9) . . ?
C31 C32 C40 108.51(9) . . ?
C33 C32 C40 109.99(10) . . ?
C38 C33 C34 117.63(11) . . ?
C38 C33 C32 121.75(11) . . ?
C34 C33 C32 120.34(11) . . ?
C35 C34 C33 121.58(13) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.54(13) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 120.31(12) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.33(12) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
O39 C38 C33 123.00(11) . . ?
O39 C38 C37 115.40(11) . . ?
C33 C38 C37 121.60(12) . . ?
C30 O39 C38 118.25(10) . . ?
C45 C40 C41 118.73(11) . . ?
C45 C40 C32 122.16(10) . . ?
C41 C40 C32 119.08(10) . . ?
C42 C41 C40 121.00(12) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 118.76(11) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C44 C43 C42 121.71(11) . . ?
C44 C43 Cl46 118.70(10) . . ?
C42 C43 Cl46 119.59(10) . . ?
C43 C44 C45 118.69(12) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C40 C45 C44 121.11(11) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C52 N47 C48 115.70(13) . . ?
N47 C48 C49 124.28(14) . . ?
N47 C48 H48 117.9 . . ?
C49 C48 H48 117.9 . . ?
C48 C49 C50 119.19(13) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C50 C51 117.05(13) . . ?
C49 C50 C53 121.64(13) . . ?
C51 C50 C53 121.31(13) . . ?
C52 C51 C50 119.68(13) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
N47 C52 C51 124.04(13) . . ?
N47 C52 H52 118.0 . . ?
C51 C52 H52 118.0 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 N54 C59 115.72(13) . . ?
N54 C55 C56 124.00(14) . . ?
N54 C55 H55 118.0 . . ?
C56 C55 H55 118.0 . . ?
C55 C56 C57 119.63(13) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 116.93(13) . . ?
C58 C57 C60 121.28(13) . . ?
C56 C57 C60 121.78(13) . . ?
C59 C58 C57 119.27(14) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
N54 C59 C58 124.35(15) . . ?
N54 C59 H59 117.8 . . ?
C58 C59 H59 117.8 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.2(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 O14 179.59(11) . . . . ?
C3 C4 C5 C6 -0.46(19) . . . . ?
O14 C5 C6 C1 -179.63(11) . . . . ?
C4 C5 C6 C1 0.43(18) . . . . ?
O14 C5 C6 C7 5.54(17) . . . . ?
C4 C5 C6 C7 -174.41(11) . . . . ?
C2 C1 C6 C5 -0.08(19) . . . . ?
C2 C1 C6 C7 174.79(12) . . . . ?
C5 C6 C7 N22 101.31(12) . . . . ?
C1 C6 C7 N22 -73.37(14) . . . . ?
C5 C6 C7 C8 -18.64(15) . . . . ?
C1 C6 C7 C8 166.68(11) . . . . ?
C5 C6 C7 C15 -137.57(11) . . . . ?
C1 C6 C7 C15 47.76(15) . . . . ?
N22 C7 C8 C13 -105.33(12) . . . . ?
C6 C7 C8 C13 16.11(15) . . . . ?
C15 C7 C8 C13 136.39(11) . . . . ?
N22 C7 C8 C9 74.08(14) . . . . ?
C6 C7 C8 C9 -164.48(11) . . . . ?
C15 C7 C8 C9 -44.20(15) . . . . ?
C13 C8 C9 C10 0.36(19) . . . . ?
C7 C8 C9 C10 -179.08(12) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C9 C8 C13 O14 -179.70(11) . . . . ?
C7 C8 C13 O14 -0.28(18) . . . . ?
C9 C8 C13 C12 -0.05(18) . . . . ?
C7 C8 C13 C12 179.38(11) . . . . ?
C11 C12 C13 O14 179.56(11) . . . . ?
C11 C12 C13 C8 -0.12(19) . . . . ?
C6 C5 O14 C13 12.42(17) . . . . ?
C4 C5 O14 C13 -167.63(11) . . . . ?
C8 C13 O14 C5 -15.12(17) . . . . ?
C12 C13 O14 C5 165.21(11) . . . . ?
N22 C7 C15 C20 -8.51(15) . . . . ?
C8 C7 C15 C20 109.57(12) . . . . ?
C6 C7 C15 C20 -130.88(12) . . . . ?
N22 C7 C15 C16 175.22(10) . . . . ?
C8 C7 C15 C16 -66.71(14) . . . . ?
C6 C7 C15 C16 52.85(14) . . . . ?
C20 C15 C16 C17 -0.12(18) . . . . ?
C7 C15 C16 C17 176.28(11) . . . . ?
C15 C16 C17 C18 -0.45(19) . . . . ?
C16 C17 C18 C19 0.65(19) . . . . ?
C16 C17 C18 Cl21 -178.91(10) . . . . ?
C17 C18 C19 C20 -0.27(19) . . . . ?
Cl21 C18 C19 C20 179.29(9) . . . . ?
C16 C15 C20 C19 0.51(18) . . . . ?
C7 C15 C20 C19 -175.78(11) . . . . ?
C18 C19 C20 C15 -0.32(18) . . . . ?
C8 C7 N22 C23 62.98(13) . . . . ?
C6 C7 N22 C23 -57.31(13) . . . . ?
C15 C7 N22 C23 -179.25(10) . . . . ?
C7 N22 C23 C24 176.31(10) . . . . ?
N22 C23 C24 N25 179.51(10) . . . . ?
C23 C24 N25 C32 -171.76(10) . . . . ?
C31 C26 C27 C28 0.62(19) . . . . ?
C26 C27 C28 C29 -0.83(19) . . . . ?
C27 C28 C29 C30 0.20(19) . . . . ?
C28 C29 C30 O39 -178.30(11) . . . . ?
C28 C29 C30 C31 0.66(18) . . . . ?
O39 C30 C31 C26 178.02(11) . . . . ?
C29 C30 C31 C26 -0.86(17) . . . . ?
O39 C30 C31 C32 -1.43(17) . . . . ?
C29 C30 C31 C32 179.69(11) . . . . ?
C27 C26 C31 C30 0.21(18) . . . . ?
C27 C26 C31 C32 179.67(11) . . . . ?
C24 N25 C32 C31 -63.50(12) . . . . ?
C24 N25 C32 C33 57.19(13) . . . . ?
C24 N25 C32 C40 178.44(10) . . . . ?
C30 C31 C32 N25 109.86(12) . . . . ?
C26 C31 C32 N25 -69.57(13) . . . . ?
C30 C31 C32 C33 -11.59(15) . . . . ?
C26 C31 C32 C33 168.97(10) . . . . ?
C30 C31 C32 C40 -131.79(11) . . . . ?
C26 C31 C32 C40 48.78(14) . . . . ?
N25 C32 C33 C38 -104.91(12) . . . . ?
C31 C32 C33 C38 15.15(15) . . . . ?
C40 C32 C33 C38 134.44(11) . . . . ?
N25 C32 C33 C34 68.94(14) . . . . ?
C31 C32 C33 C34 -171.00(11) . . . . ?
C40 C32 C33 C34 -51.71(14) . . . . ?
C38 C33 C34 C35 0.52(19) . . . . ?
C32 C33 C34 C35 -173.58(12) . . . . ?
C33 C34 C35 C36 0.1(2) . . . . ?
C34 C35 C36 C37 -0.4(2) . . . . ?
C35 C36 C37 C38 0.06(19) . . . . ?
C34 C33 C38 O39 179.97(11) . . . . ?
C32 C33 C38 O39 -6.02(18) . . . . ?
C34 C33 C38 C37 -0.82(18) . . . . ?
C32 C33 C38 C37 173.19(11) . . . . ?
C36 C37 C38 O39 179.81(11) . . . . ?
C36 C37 C38 C33 0.54(19) . . . . ?
C31 C30 O39 C38 12.37(17) . . . . ?
C29 C30 O39 C38 -168.68(11) . . . . ?
C33 C38 O39 C30 -8.59(17) . . . . ?
C37 C38 O39 C30 172.16(11) . . . . ?
N25 C32 C40 C45 6.74(15) . . . . ?
C31 C32 C40 C45 -111.40(12) . . . . ?
C33 C32 C40 C45 128.58(12) . . . . ?
N25 C32 C40 C41 -175.29(10) . . . . ?
C31 C32 C40 C41 66.57(14) . . . . ?
C33 C32 C40 C41 -53.45(14) . . . . ?
C45 C40 C41 C42 -0.09(18) . . . . ?
C32 C40 C41 C42 -178.13(11) . . . . ?
C40 C41 C42 C43 -0.18(19) . . . . ?
C41 C42 C43 C44 0.18(19) . . . . ?
C41 C42 C43 Cl46 -179.94(10) . . . . ?
C42 C43 C44 C45 0.09(19) . . . . ?
Cl46 C43 C44 C45 -179.79(9) . . . . ?
C41 C40 C45 C44 0.37(18) . . . . ?
C32 C40 C45 C44 178.35(11) . . . . ?
C43 C44 C45 C40 -0.37(18) . . . . ?
C52 N47 C48 C49 -1.7(2) . . . . ?
N47 C48 C49 C50 1.5(2) . . . . ?
C48 C49 C50 C51 0.6(2) . . . . ?
C48 C49 C50 C53 -178.62(15) . . . . ?
C49 C50 C51 C52 -2.3(2) . . . . ?
C53 C50 C51 C52 176.96(14) . . . . ?
C48 N47 C52 C51 -0.1(2) . . . . ?
C50 C51 C52 N47 2.1(2) . . . . ?
C59 N54 C55 C56 0.2(2) . . . . ?
N54 C55 C56 C57 -2.7(2) . . . . ?
C55 C56 C57 C58 2.6(2) . . . . ?
C55 C56 C57 C60 -176.57(14) . . . . ?
C56 C57 C58 C59 -0.2(2) . . . . ?
C60 C57 C58 C59 178.96(15) . . . . ?
C55 N54 C59 C58 2.4(2) . . . . ?
C57 C58 C59 N54 -2.4(3) . . . . ?

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
C12 H12 Cl46 0.95 2.90 3.7259(14) 146.6 4_586 yes
C29 H29 O14 0.95 2.66 3.3178(15) 127.2 4_575 yes
C44 H44 N47 0.95 2.68 3.5500(19) 153.4 1_565 yes
C49 H49 N25 0.95 2.69 3.6064(18) 161.2 2_645 yes

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.047


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 4-methylpyridine'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cq115
_database_code_depnum_ccdc_archive 'CCDC 2467553'
loop_
_audit_author_name
_audit_author_address
'Eric Hosten'
;Nelson Mandela University
South Africa
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
N,N'-bis(9-(4-chlorophenyl)-9-thioxanthenyl)-ethylenediamine
;
_chemical_name_common            ?
_chemical_temperature_decomposition 343.05
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   27.4379(12)
_cell_length_b                   11.5895(6)
_cell_length_c                   44.419(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.0705(14)
_cell_angle_gamma                90
_cell_volume                     14069.6(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9670
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             6000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    0.339
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_absorpt_special_details   
'Additional spherical absorption correction applied with mu*r =  0.20'
_diffrn_ambient_temperature      200(2)
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_power             70
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            435231
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         1.816
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28785
_reflns_number_gt                23148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2019/3 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material  
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'

_refine_special_details          
;All non-hydrogen atoms were refined anisotropically. Carbon-bound H atoms were
placed in calculated positions and were included in the refinement in the riding
model approximation, with Uiso(H) set to 1.2 Ueq(C).

The H atoms of the methyl groups were allowed to rotate with a fixed angle
around the C---C bonds to best fit the experimental electron density (HFIX 137
in the SHELXL program (Sheldrick, 2015b)), with Uiso(H) set to
1.5Ueq(C). In cases where the methyls are on minor occupied disorder 
groups, the hydrogen atoms were placed in calculated positions with HFIX 66).

The nitrogen-bound H atoms were located on a difference map and refined with 
with Uiso(H) set to 1.5 Ueq(N).

The asymmetric unit cell contains four hosts and two guest molecules. Two of 
the host molecules have disorder together with the guest molecules. All this 
disorder required the use of various constraints and restrains and fixing the 
rings to regular hexagons. Although the percentage of minor disorder occupancy
is low at about 10 %, the modelling of the disorder brings the wR2 down 
from 0.2522 to 0.1891.

A number of reflections with large differences between their observed and
calculated intensities were omitted. This is due to obstruction by the beam
stop.,Disorder
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+24.6989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28785
_refine_ls_number_parameters     1803
_refine_ls_number_restraints     679
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_
_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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         0.724
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.073

