# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1964586'
loop_
_audit_author_name
_audit_author_address
'Gaoyang Ge'
;Key Laboratory of Cluster Science of Ministry of Education School of Chemistry and Chemical Engineer
China
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1-sq
_chemical_name_common            TSeIC-P-Cl
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H80 Cl2 N4 O2 S2 Se2'
_chemical_formula_sum            'C94 H80 Cl2 N4 O2 S2 Se2'
_chemical_formula_weight         1590.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   11.0576(3)
_cell_length_b                   27.0950(9)
_cell_length_c                   27.5989(5)
_cell_angle_alpha                98.151(2)
_cell_angle_beta                 96.438(2)
_cell_angle_gamma                97.703(2)
_cell_volume                     8038.6(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18842
_cell_measurement_theta_min      3.4450
_cell_measurement_theta_max      74.0600

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_F_000             2466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.986
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_T_max  0.8261
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88712
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_max         66.050
_diffrn_reflns_theta_full        66.050
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             27747
_reflns_number_gt                16755
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27747
_refine_ls_number_parameters     1458
_refine_ls_number_restraints     430
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.1481
_refine_ls_wR_factor_ref         0.3888
_refine_ls_wR_factor_gt          0.3661
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_restrained_S_all      1.369
_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 0.6974(2) 0.59260(12) 0.49341(9) 0.0896(7) Uani 1 1 d . . . . .
Cl2 Cl 0.3104(2) 0.63248(12) 0.03153(9) 0.0889(7) Uani 1 1 d . . . . .
Cl3 Cl 0.6393(2) 0.66051(14) 0.05704(10) 0.1022(9) Uani 1 1 d . . . . .
N1 N 0.8469(10) 0.8233(5) 0.2725(5) 0.106(3) Uani 1 1 d . . . . .
N2 N 0.7603(9) 0.8392(4) 0.4208(4) 0.103(3) Uani 1 1 d . . . . .
N3 N 0.1503(11) 0.8307(4) 0.3213(5) 0.109(3) Uani 1 1 d . . . . .
N4 N 0.2482(16) 0.8678(7) 0.1813(6) 0.151(5) Uani 1 1 d . . . . .
N5 N 0.4507(7) 0.6026(3) 0.3725(3) 0.077(2) Uani 1 1 d . . . . .
N6 N 0.4954(8) 0.5037(3) 0.2443(3) 0.077(2) Uani 1 1 d . . . . .
O1 O 0.7936(5) 0.5965(3) 0.2989(2) 0.0745(16) Uani 1 1 d . . . . .
O2 O 0.2025(5) 0.6171(3) 0.2222(2) 0.0728(16) Uani 1 1 d . . . . .
O3 O 0.5396(6) 0.7626(3) 0.2368(2) 0.0803(17) Uani 1 1 d . . . . .
S1 S 0.96380(16) 0.64464(8) 0.07954(7) 0.0599(5) Uani 1 1 d . . . . .
S2 S 0.05474(18) 0.64688(9) 0.45962(7) 0.0661(5) Uani 1 1 d . . . . .
S3 S 0.4107(2) 0.84001(10) 0.47005(9) 0.0794(6) Uani 1 1 d . . . . .
Se1 Se 0.85612(7) 0.58896(3) 0.21005(3) 0.0577(3) Uani 1 1 d . . . . .
Se2 Se 0.13449(7) 0.59928(4) 0.31126(3) 0.0595(3) Uani 1 1 d . . . . .
Se3 Se 0.50640(8) 0.82013(4) 0.32154(3) 0.0723(3) Uani 1 1 d . . . . .
C1A C 0.3683(9) 0.4393(5) 0.0732(4) 0.086(3) Uani 1 1 d . U . . .
H1A1 H 0.334666 0.448746 0.042459 0.103 Uiso 1 1 calc R U . . .
H1A2 H 0.332662 0.457181 0.099776 0.103 Uiso 1 1 calc R U . . .
C2A C 0.3329(9) 0.3826(4) 0.0714(4) 0.082(2) Uani 1 1 d . U . . .
H2A1 H 0.358842 0.373738 0.103356 0.099 Uiso 1 1 calc R U . . .
H2A2 H 0.375347 0.364750 0.047201 0.099 Uiso 1 1 calc R U . . .
C3A C 0.1940(9) 0.3663(5) 0.0578(4) 0.091(3) Uani 1 1 d . U . . .
H3A1 H 0.171155 0.372792 0.024585 0.109 Uiso 1 1 calc R U . . .
H3A2 H 0.153034 0.387679 0.079795 0.109 Uiso 1 1 calc R U . . .
C4A C 0.1439(12) 0.3114(6) 0.0598(5) 0.109(3) Uani 1 1 d . U . . .
H4A1 H 0.158657 0.304829 0.093466 0.131 Uiso 1 1 calc R U . . .
H4A2 H 0.186125 0.289201 0.039231 0.131 Uiso 1 1 calc R U . . .
C5A C -0.0008(13) 0.3003(6) 0.0409(5) 0.118(4) Uani 1 1 d . U . . .
H5A1 H -0.043061 0.322937 0.060959 0.141 Uiso 1 1 calc R U . . .
H5A2 H -0.015667 0.305925 0.006929 0.141 Uiso 1 1 calc R U . . .
C6A C -0.051(2) 0.2450(8) 0.0444(8) 0.161(6) Uani 1 1 d . U . . .
H6A1 H -0.012964 0.222684 0.022547 0.241 Uiso 1 1 calc R U . . .
H6A2 H -0.138231 0.238803 0.035153 0.241 Uiso 1 1 calc R U . . .
H6A3 H -0.031422 0.239076 0.077693 0.241 Uiso 1 1 calc R U . . .
C7A C 1.2130(17) 0.3944(7) 0.2148(7) 0.158(4) Uani 1 1 d D U . . .
H7A1 H 1.227426 0.409379 0.249455 0.189 Uiso 1 1 calc R U . . .
H7A2 H 1.289676 0.402241 0.201587 0.189 Uiso 1 1 calc R U . . .
C8A C 1.189(2) 0.3376(7) 0.2128(8) 0.203(6) Uani 1 1 d D U . . .
H8A1 H 1.107641 0.328045 0.221607 0.243 Uiso 1 1 calc R U . . .
H8A2 H 1.190335 0.321337 0.179263 0.243 Uiso 1 1 calc R U . . .
C9A C 1.2835(18) 0.3192(9) 0.2473(7) 0.198(6) Uani 1 1 d D U . . .
H9A1 H 1.320264 0.294270 0.227437 0.238 Uiso 1 1 calc R U . . .
H9A2 H 1.348072 0.347506 0.259793 0.238 Uiso 1 1 calc R U . . .
C10A C 1.246(2) 0.2964(9) 0.2912(7) 0.222(6) Uani 1 1 d D U . . .
H10A H 1.211958 0.261319 0.279437 0.266 Uiso 1 1 calc R U . . .
H10B H 1.320814 0.296654 0.313440 0.266 Uiso 1 1 calc R U . . .
C11A C 1.156(2) 0.3191(11) 0.3215(7) 0.206(6) Uani 1 1 d D U . . .
H11A H 1.073951 0.302592 0.307333 0.247 Uiso 1 1 calc R U . . .
H11B H 1.160978 0.354334 0.317586 0.247 Uiso 1 1 calc R U . . .
C12A C 1.170(2) 0.3167(10) 0.3768(6) 0.176(7) Uani 1 1 d D U . . .
H12A H 1.234854 0.342814 0.393665 0.263 Uiso 1 1 calc R U . . .
H12B H 1.191108 0.284401 0.382144 0.263 Uiso 1 1 calc R U . . .
H12C H 1.094523 0.321313 0.389304 0.263 Uiso 1 1 calc R U . . .
C13A C 0.5048(7) 0.4547(4) 0.0813(3) 0.064(2) Uani 1 1 d . . . . .
C14A C 0.5650(7) 0.4609(4) 0.0384(3) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.519269 0.455425 0.007240 0.079 Uiso 1 1 calc R U . . .
C15A C 0.6904(7) 0.4751(4) 0.0440(3) 0.063(2) Uani 1 1 d . . . . .
H15A H 0.726705 0.479979 0.015858 0.076 Uiso 1 1 calc R U . . .
C16A C 0.7671(7) 0.4826(3) 0.0890(3) 0.0576(18) Uani 1 1 d . . . . .
C17A C 0.7052(6) 0.4769(3) 0.1300(3) 0.0584(18) Uani 1 1 d . . . . .
H17A H 0.750963 0.483781 0.161240 0.070 Uiso 1 1 calc R U . . .
C18A C 0.5803(9) 0.4616(4) 0.1263(4) 0.078(3) Uani 1 1 d . . . . .
H18A H 0.545620 0.455643 0.154538 0.094 Uiso 1 1 calc R U . . .
C19A C 1.1222(13) 0.4214(6) 0.1901(5) 0.110(3) Uani 1 1 d D U . . .
C20A C 1.0096(9) 0.3943(4) 0.1599(3) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.981649 0.360632 0.161085 0.099 Uiso 1 1 calc R U . . .
C21A C 0.9466(7) 0.4216(4) 0.1295(3) 0.064(2) Uani 1 1 d . . . . .
H21A H 0.880873 0.404595 0.106593 0.077 Uiso 1 1 calc R U . . .
C22A C 0.9767(7) 0.4716(3) 0.1318(3) 0.0535(17) Uani 1 1 d . . . . .
C23A C 1.0779(8) 0.4947(4) 0.1618(3) 0.070(2) Uani 1 1 d . . . . .
H23A H 1.101963 0.529049 0.162836 0.084 Uiso 1 1 calc R U . . .
C24A C 1.1481(12) 0.4690(5) 0.1916(4) 0.102(4) Uani 1 1 d . . . . .
H24A H 1.215515 0.486815 0.213151 0.123 Uiso 1 1 calc R U . . .
C25A C 0.9059(6) 0.5004(3) 0.0945(2) 0.0570(19) Uani 1 1 d . . . . .
C26A C 0.9244(6) 0.5560(4) 0.1067(3) 0.062(2) Uani 1 1 d . . . . .
C27A C 0.9571(7) 0.5811(4) 0.0698(3) 0.075(3) Uani 1 1 d . . . . .
C28A C 0.9833(6) 0.5426(3) 0.0308(3) 0.0567(18) Uani 1 1 d . . . . .
C29A C 0.9564(7) 0.4957(3) 0.0438(3) 0.0593(19) Uani 1 1 d . . . . .
C30A C 0.9719(7) 0.4519(4) 0.0148(3) 0.0618(19) Uani 1 1 d . . . . .
H30A H 0.954184 0.420464 0.024480 0.074 Uiso 1 1 calc R U . . .
C31A C 0.9012(7) 0.5926(4) 0.1492(3) 0.064(2) Uani 1 1 d . . . . .
C32A C 0.9226(7) 0.6428(4) 0.1373(3) 0.062(2) Uani 1 1 d . . . . .
C33A C 0.9024(7) 0.6796(4) 0.1761(3) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.913501 0.713934 0.174589 0.080 Uiso 1 1 calc R U . . .
C34A C 0.8638(7) 0.6596(5) 0.2174(3) 0.078(2) Uani 1 1 d . U . . .
C35A C 0.8444(7) 0.6937(3) 0.2600(3) 0.0591(19) Uani 1 1 d . . . . .
H35A H 0.861613 0.727345 0.255988 0.071 Uiso 1 1 calc R U . . .
C36A C 0.8079(6) 0.6886(3) 0.3034(3) 0.0560(19) Uani 1 1 d . . . . .
C37A C 0.7940(7) 0.6403(3) 0.3209(3) 0.063(2) Uani 1 1 d . . . . .
C38A C 0.7666(6) 0.6505(4) 0.3742(3) 0.062(2) Uani 1 1 d . . . . .
C39A C 0.7474(7) 0.6138(4) 0.4046(3) 0.064(2) Uani 1 1 d . . . . .
H39A H 0.748559 0.579675 0.394424 0.077 Uiso 1 1 calc R U . . .
C40A C 0.7258(8) 0.6343(4) 0.4528(3) 0.071(2) Uani 1 1 d . . . . .
C41A C 0.7170(9) 0.6821(5) 0.4645(4) 0.086(3) Uani 1 1 d . . . . .
H41A H 0.694129 0.693054 0.495194 0.103 Uiso 1 1 calc R U . . .
C42A C 0.7410(9) 0.7185(4) 0.4324(3) 0.074(2) Uani 1 1 d . . . . .
H42A H 0.739999 0.752634 0.442501 0.089 Uiso 1 1 calc R U . . .
C43A C 0.7658(6) 0.7003(3) 0.3859(3) 0.0523(17) Uani 1 1 d . . . . .
C44A C 0.7934(6) 0.7281(3) 0.3442(3) 0.059(2) Uani 1 1 d . . . . .
C45A C 0.7951(7) 0.7768(3) 0.3451(3) 0.064(2) Uani 1 1 d . . . . .
C46A C 0.8250(11) 0.8007(5) 0.3008(4) 0.091(3) Uani 1 1 d . . . . .
C47A C 0.7817(9) 0.8112(4) 0.3864(4) 0.082(3) Uani 1 1 d . . . . .
C1B C -0.3296(10) 0.3853(5) 0.2532(4) 0.087(3) Uani 1 1 d . U . . .
H1B1 H -0.363462 0.358432 0.269860 0.104 Uiso 1 1 calc R U . . .
H1B2 H -0.393911 0.405486 0.246621 0.104 Uiso 1 1 calc R U . . .
C2B C -0.2965(11) 0.3626(5) 0.2057(4) 0.094(3) Uani 1 1 d . U . . .
H2B1 H -0.228887 0.344034 0.212390 0.113 Uiso 1 1 calc R U . . .
H2B2 H -0.267068 0.389507 0.188278 0.113 Uiso 1 1 calc R U . . .
C3B C -0.3972(12) 0.3283(5) 0.1731(4) 0.101(3) Uani 1 1 d . U . . .
H3B1 H -0.469305 0.345067 0.170932 0.121 Uiso 1 1 calc R U . . .
H3B2 H -0.417341 0.298664 0.188358 0.121 Uiso 1 1 calc R U . . .
C4B C -0.3695(15) 0.3101(6) 0.1182(5) 0.124(4) Uani 1 1 d . U . . .
H4B1 H -0.356244 0.338770 0.100922 0.148 Uiso 1 1 calc R U . . .
H4B2 H -0.296188 0.294032 0.119183 0.148 Uiso 1 1 calc R U . . .
C5B C -0.4830(15) 0.2721(7) 0.0911(5) 0.126(4) Uani 1 1 d . U . . .
H5B1 H -0.554845 0.288730 0.086547 0.151 Uiso 1 1 calc R U . . .
H5B2 H -0.501623 0.244786 0.109679 0.151 Uiso 1 1 calc R U . . .
C6B C -0.441(2) 0.2504(9) 0.0367(7) 0.163(7) Uani 1 1 d . U . . .
H6B1 H -0.474128 0.268263 0.011952 0.245 Uiso 1 1 calc R U . . .
H6B2 H -0.472445 0.215026 0.027827 0.245 Uiso 1 1 calc R U . . .
H6B3 H -0.352984 0.255299 0.039176 0.245 Uiso 1 1 calc R U . . .
C7B C 0.5648(9) 0.4727(5) 0.3759(4) 0.084(3) Uani 1 1 d . U . . .
H7B1 H 0.611665 0.505787 0.376621 0.101 Uiso 1 1 calc R U . . .
H7B2 H 0.561485 0.454227 0.342866 0.101 Uiso 1 1 calc R U . . .
C8B C 0.6370(10) 0.4458(5) 0.4114(4) 0.094(3) Uani 1 1 d . U . . .
H8B1 H 0.719151 0.445374 0.402344 0.113 Uiso 1 1 calc R U . . .
H8B2 H 0.645194 0.464809 0.444463 0.113 Uiso 1 1 calc R U . . .
C9B C 0.5806(10) 0.3938(5) 0.4123(4) 0.089(3) Uani 1 1 d . U . . .
H9B1 H 0.493077 0.393854 0.412999 0.107 Uiso 1 1 calc R U . . .
H9B2 H 0.589515 0.373724 0.381253 0.107 Uiso 1 1 calc R U . . .
C10B C 0.6251(12) 0.3677(6) 0.4520(5) 0.104(3) Uani 1 1 d . U . . .
H10C H 0.710664 0.364673 0.449600 0.125 Uiso 1 1 calc R U . . .
H10D H 0.622762 0.388933 0.483252 0.125 Uiso 1 1 calc R U . . .
C11B C 0.5608(14) 0.3188(6) 0.4536(5) 0.116(4) Uani 1 1 d D U . . .
H11C H 0.571079 0.296508 0.424147 0.139 Uiso 1 1 calc R U . . .
H11D H 0.473709 0.321068 0.452409 0.139 Uiso 1 1 calc R U . . .
C12B C 0.5992(17) 0.2951(7) 0.4978(6) 0.144(5) Uani 1 1 d D U . . .
H12D H 0.686990 0.296241 0.501960 0.216 Uiso 1 1 calc R U . . .
H12E H 0.559934 0.260607 0.492864 0.216 Uiso 1 1 calc R U . . .
H12F H 0.575324 0.313217 0.526771 0.216 Uiso 1 1 calc R U . . .
C13B C -0.2253(7) 0.4179(4) 0.2875(3) 0.070(2) Uani 1 1 d . . . . .
C14B C -0.2110(7) 0.4658(4) 0.2956(3) 0.068(2) Uani 1 1 d . . . . .
H14B H -0.263058 0.482165 0.276751 0.082 Uiso 1 1 calc R U . . .
C15B C -0.1183(6) 0.4958(3) 0.3325(3) 0.0569(18) Uani 1 1 d . . . . .
H15B H -0.112391 0.530798 0.337927 0.068 Uiso 1 1 calc R U . . .
C16B C -0.0370(6) 0.4721(4) 0.3602(3) 0.059(2) Uani 1 1 d . . . . .
C17B C -0.0451(7) 0.4227(4) 0.3506(3) 0.063(2) Uani 1 1 d . . . . .
H17B H 0.010374 0.406633 0.368086 0.075 Uiso 1 1 calc R U . . .
C18B C -0.1358(10) 0.3943(4) 0.3147(4) 0.082(3) Uani 1 1 d . . . . .
H18B H -0.138835 0.359462 0.307984 0.099 Uiso 1 1 calc R U . . .
C19B C 0.4401(8) 0.4795(4) 0.3836(3) 0.074(2) Uani 1 1 d . . . . .
C20B C 0.4024(8) 0.4957(4) 0.4287(4) 0.078(2) Uani 1 1 d . . . . .
H20B H 0.460767 0.502316 0.456773 0.093 Uiso 1 1 calc R U . . .
C21B C 0.2838(7) 0.5024(4) 0.4341(3) 0.066(2) Uani 1 1 d . . . . .
H21B H 0.264158 0.512880 0.465470 0.079 Uiso 1 1 calc R U . . .
C22B C 0.1936(7) 0.4942(4) 0.3944(3) 0.065(2) Uani 1 1 d . . . . .
C23B C 0.2293(8) 0.4782(4) 0.3483(3) 0.073(2) Uani 1 1 d . . . . .
H23B H 0.170229 0.471786 0.320525 0.087 Uiso 1 1 calc R U . . .
C24B C 0.3458(8) 0.4717(4) 0.3428(3) 0.070(2) Uani 1 1 d . . . . .
H24B H 0.364987 0.461716 0.311228 0.085 Uiso 1 1 calc R U . . .
C25B C 0.0622(6) 0.5045(3) 0.4010(2) 0.0545(18) Uani 1 1 d . . . . .
C26B C 0.0656(7) 0.5608(4) 0.4051(3) 0.062(2) Uani 1 1 d . . . . .
C27B C 0.0445(7) 0.5834(5) 0.4509(3) 0.079(3) Uani 1 1 d . . . . .
C28B C 0.0189(7) 0.5445(4) 0.4799(3) 0.065(2) Uani 1 1 d . . . . .
C29B C 0.0294(6) 0.4952(3) 0.4525(3) 0.0555(18) Uani 1 1 d . . . . .
C30B C 0.0098(6) 0.4536(4) 0.4713(3) 0.061(2) Uani 1 1 d . . . . .
H30B H 0.014699 0.422753 0.452534 0.073 Uiso 1 1 calc R U . . .
C31B C 0.0936(7) 0.5985(3) 0.3759(3) 0.0583(18) Uani 1 1 d . . . . .
C32B C 0.0870(8) 0.6460(4) 0.3989(3) 0.066(2) Uani 1 1 d . . . . .
C33B C 0.1141(7) 0.6878(3) 0.3731(3) 0.0580(18) Uani 1 1 d . . . . .
H33B H 0.117244 0.721538 0.386267 0.070 Uiso 1 1 calc R U . . .
C34B C 0.1348(8) 0.6700(4) 0.3259(3) 0.073(2) Uani 1 1 d . U . . .
C35B C 0.1657(6) 0.7096(3) 0.2939(3) 0.0583(18) Uani 1 1 d . . . . .
H35B H 0.171183 0.742920 0.308985 0.070 Uiso 1 1 calc R U . . .
C36B C 0.1858(6) 0.7030(4) 0.2478(3) 0.064(2) Uani 1 1 d . . . . .
C37B C 0.2103(6) 0.6593(3) 0.2120(3) 0.0533(17) Uani 1 1 d . . . . .
C38B C 0.2381(7) 0.6769(4) 0.1658(3) 0.068(2) Uani 1 1 d . . . . .
C39B C 0.2628(7) 0.6459(4) 0.1254(3) 0.067(2) Uani 1 1 d . . . . .
H39B H 0.262979 0.611563 0.125236 0.080 Uiso 1 1 calc R U . . .
C40B C 0.2877(8) 0.6691(5) 0.0843(3) 0.083(3) Uani 1 1 d . . . . .
C41B C 0.2914(9) 0.7196(5) 0.0860(4) 0.086(3) Uani 1 1 d . . . . .
H41B H 0.311122 0.734527 0.059064 0.103 Uiso 1 1 calc R U . . .
C42B C 0.2657(9) 0.7491(4) 0.1282(3) 0.078(2) Uani 1 1 d . . . . .
H42B H 0.265543 0.783476 0.129005 0.094 Uiso 1 1 calc R U . . .
C43B C 0.2394(7) 0.7260(4) 0.1706(3) 0.066(2) Uani 1 1 d . . . . .
C44B C 0.2059(7) 0.7470(3) 0.2184(3) 0.0570(18) Uani 1 1 d . . . . .
C45B C 0.1922(10) 0.7980(5) 0.2341(4) 0.090(3) Uani 1 1 d . . . . .
C46B C 0.1639(9) 0.8149(4) 0.2811(4) 0.079(2) Uani 1 1 d . . . . .
C47B C 0.2330(17) 0.8310(6) 0.2042(5) 0.119(5) Uani 1 1 d . . . . .
C1C C 0.723(3) 0.9801(18) 0.7646(7) 0.212(9) Uani 0.620(17) 1 d D U P A 1
H1C1 H 0.668795 0.957452 0.779926 0.255 Uiso 0.620(17) 1 calc R U P A 1
H1C2 H 0.755641 1.009713 0.788907 0.255 Uiso 0.620(17) 1 calc R U P A 1
C2C C 0.828(3) 0.9537(14) 0.7472(11) 0.236(9) Uani 0.620(17) 1 d D U P A 1
H2C1 H 0.891021 0.955050 0.775033 0.283 Uiso 0.620(17) 1 calc R U P A 1
H2C2 H 0.797106 0.918496 0.734436 0.283 Uiso 0.620(17) 1 calc R U P A 1
C3C C 0.885(3) 0.9787(13) 0.7069(14) 0.240(9) Uani 0.620(17) 1 d D U P A 1
H3C1 H 0.819831 0.987140 0.684464 0.289 Uiso 0.620(17) 1 calc R U P A 1
H3C2 H 0.937755 1.009851 0.722080 0.289 Uiso 0.620(17) 1 calc R U P A 1
C4C C 0.961(3) 0.9450(18) 0.6774(10) 0.248(10) Uani 0.620(17) 1 d D U P A 1
H4C1 H 0.905663 0.922105 0.651466 0.298 Uiso 0.620(17) 1 calc R U P A 1
H4C2 H 1.017697 0.965911 0.661708 0.298 Uiso 0.620(17) 1 calc R U P A 1
C5C C 1.033(3) 0.9141(15) 0.7091(16) 0.244(10) Uani 0.620(17) 1 d D U P A 1
H5C1 H 1.000155 0.878570 0.699776 0.293 Uiso 0.620(17) 1 calc R U P A 1
H5C2 H 1.024874 0.924023 0.743567 0.293 Uiso 0.620(17) 1 calc R U P A 1
C6C C 1.170(3) 0.922(2) 0.7023(17) 0.218(12) Uani 0.620(17) 1 d D U P A 1
H6C1 H 1.192840 0.956015 0.696063 0.327 Uiso 0.620(17) 1 calc R U P A 1
H6C2 H 1.183620 0.898594 0.674948 0.327 Uiso 0.620(17) 1 calc R U P A 1
H6C3 H 1.218773 0.917438 0.731813 0.327 Uiso 0.620(17) 1 calc R U P A 1
C1C' C 0.727(5) 0.979(4) 0.769(3) 0.212(9) Uani 0.380(17) 1 d D . P A 2
H1C3 H 0.693481 0.990657 0.799045 0.255 Uiso 0.380(17) 1 calc R U P A 2
H1C4 H 0.722876 0.942785 0.765368 0.255 Uiso 0.380(17) 1 calc R U P A 2
C2C' C 0.859(4) 1.005(3) 0.771(2) 0.236(9) Uani 0.380(17) 1 d D . P A 2
H2C3 H 0.903469 1.006262 0.803197 0.283 Uiso 0.380(17) 1 calc R U P A 2
H2C4 H 0.857930 1.039503 0.764805 0.283 Uiso 0.380(17) 1 calc R U P A 2
C3C' C 0.926(4) 0.978(3) 0.7320(19) 0.240(9) Uani 0.380(17) 1 d D . P A 2
H3C3 H 0.911524 0.990751 0.701232 0.289 Uiso 0.380(17) 1 calc R U P A 2
H3C4 H 0.892772 0.942077 0.725887 0.289 Uiso 0.380(17) 1 calc R U P A 2
C4C' C 1.065(3) 0.984(2) 0.748(3) 0.248(10) Uani 0.380(17) 1 d D . P A 2
H4C3 H 1.104892 1.013533 0.736881 0.298 Uiso 0.380(17) 1 calc R U P A 2
H4C4 H 1.080804 0.989318 0.783893 0.298 Uiso 0.380(17) 1 calc R U P A 2
C5C' C 1.122(4) 0.938(3) 0.728(3) 0.244(10) Uani 0.380(17) 1 d D . P A 2
H5C3 H 1.103634 0.931671 0.692143 0.293 Uiso 0.380(17) 1 calc R U P A 2
H5C4 H 1.085666 0.908712 0.740408 0.293 Uiso 0.380(17) 1 calc R U P A 2
C6C' C 1.262(4) 0.946(3) 0.743(3) 0.218(12) Uani 0.380(17) 1 d D . P A 2
H6C4 H 1.301943 0.947495 0.713574 0.327 Uiso 0.380(17) 1 calc R U P A 2
H6C5 H 1.284693 0.919315 0.758743 0.327 Uiso 0.380(17) 1 calc R U P A 2
H6C6 H 1.286467 0.977823 0.764686 0.327 Uiso 0.380(17) 1 calc R U P A 2
C7C C -0.0650(11) 1.0490(5) 0.6200(5) 0.106(3) Uani 1 1 d D U . . .
H7C1 H -0.074175 1.045692 0.653953 0.127 Uiso 1 1 calc R U . . .
H7C2 H -0.088229 1.081055 0.613914 0.127 Uiso 1 1 calc R U . . .
C8C C -0.1485(11) 1.0068(4) 0.5859(5) 0.113(3) Uani 1 1 d D U . . .
H8C1 H -0.128752 1.007086 0.552594 0.136 Uiso 1 1 calc R U . . .
H8C2 H -0.232863 1.013067 0.586080 0.136 Uiso 1 1 calc R U . . .
C9C C -0.1398(12) 0.9543(4) 0.5995(5) 0.128(4) Uani 1 1 d D U . . .
H9C1 H -0.057261 0.947115 0.596197 0.154 Uiso 1 1 calc R U . . .
H9C2 H -0.150213 0.955559 0.634106 0.154 Uiso 1 1 calc R U . . .
C10C C -0.2301(12) 0.9106(5) 0.5702(6) 0.145(5) Uani 1 1 d D U . . .
H10E H -0.206316 0.880228 0.580849 0.174 Uiso 1 1 calc R U . . .
H10F H -0.215304 0.909054 0.536043 0.174 Uiso 1 1 calc R U . . .
C11C C -0.3686(12) 0.9062(7) 0.5698(7) 0.168(5) Uani 1 1 d D U . . .
H11E H -0.388204 0.939815 0.578825 0.202 Uiso 1 1 calc R U . . .
H11F H -0.407198 0.893964 0.536087 0.202 Uiso 1 1 calc R U . . .
C12C C -0.428(2) 0.8727(10) 0.6027(9) 0.214(9) Uani 1 1 d D U . . .
H12G H -0.419816 0.838223 0.591385 0.322 Uiso 1 1 calc R U . . .
H12H H -0.513091 0.875963 0.601780 0.322 Uiso 1 1 calc R U . . .
H12I H -0.387035 0.882596 0.636023 0.322 Uiso 1 1 calc R U . . .
C13C C 0.6507(14) 0.9953(7) 0.7210(5) 0.131(5) Uani 1 1 d D . . . .
C14C C 0.6998(11) 1.0400(6) 0.7065(4) 0.104(4) Uani 1 1 d . . . . .
H14C H 0.772720 1.058693 0.723494 0.124 Uiso 1 1 calc R U . . .
C15C C 0.6387(10) 1.0567(5) 0.6662(4) 0.090(3) Uani 1 1 d . . . . .
H15C H 0.672472 1.086372 0.656346 0.108 Uiso 1 1 calc R U . . .
C16C C 0.5280(8) 1.0298(4) 0.6404(3) 0.074(2) Uani 1 1 d . . . . .
C17C C 0.4916(10) 0.9872(5) 0.6571(4) 0.091(3) Uani 1 1 d . . . . .
H17C H 0.421001 0.966761 0.640106 0.110 Uiso 1 1 calc R U . . .
C18C C 0.5497(12) 0.9708(6) 0.6974(5) 0.105(4) Uani 1 1 d . . . . .
H18C H 0.514737 0.941444 0.707488 0.126 Uiso 1 1 calc R U . . .
C19C C 0.0716(10) 1.0480(4) 0.6119(4) 0.085(3) Uani 1 1 d . . . . .
C20C C 0.1139(9) 1.0373(4) 0.5665(4) 0.084(3) Uani 1 1 d . . . . .
H20C H 0.058319 1.030529 0.537621 0.100 Uiso 1 1 calc R U . . .
C21C C 0.2321(10) 1.0367(5) 0.5641(4) 0.091(3) Uani 1 1 d . . . . .
H21C H 0.254536 1.028697 0.532750 0.109 Uiso 1 1 calc R U . . .
C22C C 0.3229(9) 1.0464(4) 0.6018(3) 0.072(2) Uani 1 1 d . . . . .
C23C C 0.2854(10) 1.0571(4) 0.6480(4) 0.087(3) Uani 1 1 d . . . . .
H23C H 0.343706 1.062585 0.676029 0.104 Uiso 1 1 calc R U . . .
C24C C 0.1579(10) 1.0599(5) 0.6538(4) 0.091(3) Uani 1 1 d . . . . .
H24C H 0.134683 1.069467 0.684698 0.109 Uiso 1 1 calc R U . . .
C25C C 0.4611(8) 1.0475(4) 0.5975(3) 0.073(2) Uani 1 1 d . . . . .
C26C C 0.4776(8) 1.0175(4) 0.5482(3) 0.068(2) Uani 1 1 d . . . . .
C27C C 0.4534(8) 0.9682(4) 0.5322(3) 0.066(2) Uani 1 1 d . . . . .
H27C H 0.423738 0.946576 0.553014 0.080 Uiso 1 1 calc R U . . .
C28C C 0.4721(7) 0.9482(3) 0.4842(3) 0.064(2) Uani 1 1 d . . . . .
C29C C 0.4586(9) 0.8992(4) 0.4567(4) 0.078(2) Uani 1 1 d . . . . .
C30C C 0.4906(8) 0.8986(4) 0.4101(3) 0.070(2) Uani 1 1 d . . . . .
C31C C 0.4774(8) 0.8486(4) 0.3840(4) 0.075(2) Uani 1 1 d . . . . .
C32C C 0.4369(11) 0.8122(5) 0.4125(5) 0.097(3) Uani 1 1 d . . . . .
C33C C 0.4323(8) 0.7642(4) 0.3862(4) 0.074(2) Uani 1 1 d . . . . .
H33C H 0.408236 0.736436 0.401115 0.089 Uiso 1 1 calc R U . . .
C34C C 0.4595(7) 0.7569(4) 0.3432(3) 0.066(2) Uani 1 1 d . . . . .
C35C C 0.4641(7) 0.7079(4) 0.3166(3) 0.066(2) Uani 1 1 d . . . . .
H35C H 0.438904 0.682681 0.334573 0.079 Uiso 1 1 calc R U . . .
C36C C 0.4932(7) 0.6892(4) 0.2753(3) 0.072(2) Uani 1 1 d . . . . .
C37C C 0.5284(7) 0.7173(4) 0.2344(3) 0.066(2) Uani 1 1 d . . . . .
C38C C 0.5531(9) 0.6833(5) 0.1967(4) 0.087(3) Uani 1 1 d . . . . .
C39C C 0.5804(8) 0.6921(5) 0.1497(4) 0.081(3) Uani 1 1 d . . . . .
H39C H 0.586904 0.724736 0.142499 0.097 Uiso 1 1 calc R U . . .
C40C C 0.5979(9) 0.6529(5) 0.1136(4) 0.085(3) Uani 1 1 d . . . . .
C41C C 0.5621(11) 0.6000(6) 0.1243(4) 0.102(4) Uani 1 1 d . . . . .
H41C H 0.556766 0.572532 0.099348 0.123 Uiso 1 1 calc R U . . .
C42C C 0.5388(8) 0.5925(4) 0.1683(4) 0.076(2) Uani 1 1 d . . . . .
H42C H 0.529010 0.559695 0.175291 0.091 Uiso 1 1 calc R U . . .
C43C C 0.5276(7) 0.6333(4) 0.2062(3) 0.069(2) Uani 1 1 d . . . . .
C44C C 0.5014(7) 0.6354(4) 0.2541(3) 0.071(2) Uani 1 1 d . . . . .
C45C C 0.4865(7) 0.5948(4) 0.2817(3) 0.066(2) Uani 1 1 d . . . . .
C46C C 0.4597(8) 0.5988(4) 0.3314(3) 0.073(2) Uani 1 1 d . . . . .
C47C C 0.4945(7) 0.5441(4) 0.2584(3) 0.067(2) Uani 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
Cl1 C40A 1.725(10) . ?
Cl2 C40B 1.706(10) . ?
Cl3 C40C 1.706(12) . ?
N1 C46A 1.087(15) . ?
N2 C47A 1.194(13) . ?
N3 C46B 1.167(14) . ?
N4 C47B 1.25(2) . ?
N5 C46C 1.142(12) . ?
N6 C47C 1.112(12) . ?
O1 C37A 1.253(10) . ?
O2 C37B 1.209(10) . ?
O3 C37C 1.209(11) . ?
S1 C27A 1.695(12) . ?
S1 C32A 1.711(8) . ?
S2 C27B 1.688(13) . ?
S2 C32B 1.749(9) . ?
S3 C29C 1.724(12) . ?
S3 C32C 1.731(12) . ?
Se1 C31A 1.818(8) . ?
Se1 C34A 1.886(12) . ?
Se2 C31B 1.892(8) . ?
Se2 C34B 1.902(11) . ?
Se3 C31C 1.868(10) . ?
Se3 C34C 1.919(10) . ?
C1A C13A 1.494(13) . ?
C1A C2A 1.526(17) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.528(14) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.528(19) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C5A 1.601(19) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.55(2) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A C19A 1.480(9) . ?
C7A C8A 1.518(10) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.517(10) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.508(9) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.508(10) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A C12A 1.529(10) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A C18A 1.392(13) . ?
C13A C14A 1.439(12) . ?
C14A C15A 1.374(11) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.396(11) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.403(11) . ?
C16A C25A 1.530(10) . ?
C17A C18A 1.376(12) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
C19A C24A 1.276(19) . ?
C19A C20A 1.459(18) . ?
C20A C21A 1.386(14) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.342(12) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.337(11) . ?
C22A C25A 1.579(11) . ?
C23A C24A 1.388(15) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
C25A C26A 1.477(13) . ?
C25A C29A 1.557(10) . ?
C26A C27A 1.356(14) . ?
C26A C31A 1.494(11) . ?
C27A C28A 1.470(12) . ?
C28A C29A 1.372(13) . ?
C28A C30A 1.425(11) 2_765 ?
C29A C30A 1.377(12) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.438(14) . ?
C32A C33A 1.415(11) . ?
C33A C34A 1.412(14) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.443(12) . ?
C35A C36A 1.327(11) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.453(13) . ?
C36A C44A 1.477(10) . ?
C37A C38A 1.530(11) . ?
C38A C43A 1.345(12) . ?
C38A C39A 1.398(13) . ?
C39A C40A 1.427(12) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.309(15) . ?
C41A C42A 1.434(16) . ?
C41A H41A 0.9300 . ?
C42A C43A 1.379(12) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.498(12) . ?
C44A C45A 1.312(13) . ?
C45A C47A 1.401(12) . ?
C45A C46A 1.511(18) . ?
C1B C2B 1.474(15) . ?
C1B C13B 1.500(13) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.475(16) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B C4B 1.602(19) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C5B 1.56(2) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B C6B 1.67(2) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7B C19B 1.451(13) . ?
C7B C8B 1.521(17) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.466(18) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.462(18) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.43(2) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12B 1.503(9) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B C14B 1.272(14) . ?
C13B C18B 1.445(14) . ?
C14B C15B 1.435(11) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.394(12) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.315(12) . ?
C16B C25B 1.558(10) . ?
C17B C18B 1.392(12) . ?
C17B H17B 0.9300 . ?
C18B H18B 0.9300 . ?
C19B C20B 1.389(13) . ?
C19B C24B 1.419(13) . ?
C20B C21B 1.369(12) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.368(11) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.401(12) . ?
C22B C25B 1.542(10) . ?
C23B C24B 1.346(12) . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
C25B C26B 1.507(13) . ?
C25B C29B 1.551(11) . ?
C26B C27B 1.385(12) . ?
C26B C31B 1.411(13) . ?
C27B C28B 1.430(15) . ?
C28B C30B 1.414(12) 2_566 ?
C28B C29B 1.464(12) . ?
C29B C30B 1.309(12) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.367(12) . ?
C32B C33B 1.436(13) . ?
C33B C34B 1.378(11) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.511(14) . ?
C35B C36B 1.309(11) . ?
C35B H35B 0.9300 . ?
C36B C37B 1.505(11) . ?
C36B C44B 1.539(13) . ?
C37B C38B 1.474(12) . ?
C38B C43B 1.315(14) . ?
C38B C39B 1.373(12) . ?
C39B C40B 1.409(15) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.355(17) . ?
C41B C42B 1.395(14) . ?
C41B H41B 0.9300 . ?
C42B C43B 1.441(14) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.469(12) . ?
C44B C45B 1.421(15) . ?
C45B C47B 1.37(2) . ?
C45B C46B 1.397(15) . ?
C1C C13C 1.504(10) . ?
C1C C2C 1.536(10) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C C3C 1.532(10) . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C3C C4C 1.531(10) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C C5C 1.530(10) . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
C5C C6C 1.532(10) . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C6C H6C1 0.9600 . ?
C6C H6C2 0.9600 . ?
C6C H6C3 0.9600 . ?
C1C' C2C' 1.529(10) . ?
C1C' C13C 1.64(8) . ?
C1C' H1C3 0.9700 . ?
C1C' H1C4 0.9700 . ?
C2C' C3C' 1.530(10) . ?
C2C' H2C3 0.9700 . ?
C2C' H2C4 0.9700 . ?
C3C' C4C' 1.531(10) . ?
C3C' H3C3 0.9700 . ?
C3C' H3C4 0.9700 . ?
C4C' C5C' 1.528(10) . ?
C4C' H4C3 0.9700 . ?
C4C' H4C4 0.9700 . ?
C5C' C6C' 1.531(10) . ?
C5C' H5C3 0.9700 . ?
C5C' H5C4 0.9700 . ?
C6C' H6C4 0.9600 . ?
C6C' H6C5 0.9600 . ?
C6C' H6C6 0.9600 . ?
C7C C8C 1.503(9) . ?
C7C C19C 1.555(16) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C C9C 1.536(9) . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
C9C C10C 1.511(9) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C C11C 1.519(9) . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C11C C12C 1.512(10) . ?
C11C H11E 0.9700 . ?
C11C H11F 0.9700 . ?
C12C H12G 0.9600 . ?
C12C H12H 0.9600 . ?
C12C H12I 0.9600 . ?
C13C C18C 1.28(2) . ?
C13C C14C 1.39(2) . ?
C14C C15C 1.397(18) . ?
C14C H14C 0.9300 . ?
C15C C16C 1.399(15) . ?
C15C H15C 0.9300 . ?
C16C C17C 1.331(16) . ?
C16C C25C 1.496(14) . ?
C17C C18C 1.380(17) . ?
C17C H17C 0.9300 . ?
C18C H18C 0.9300 . ?
C19C C24C 1.384(15) . ?
C19C C20C 1.392(14) . ?
C20C C21C 1.318(14) . ?
C20C H20C 0.9300 . ?
C21C C22C 1.333(15) . ?
C21C H21C 0.9300 . ?
C22C C23C 1.391(13) . ?
C22C C25C 1.543(13) . ?
C23C C24C 1.446(15) . ?
C23C H23C 0.9300 . ?
C24C H24C 0.9300 . ?
C25C C26C 1.526(12) . ?
C25C C30C 1.539(14) 2_676 ?
C26C C27C 1.328(13) . ?
C26C C28C 1.478(13) 2_676 ?
C27C C28C 1.407(12) . ?
C27C H27C 0.9300 . ?
C28C C29C 1.413(13) . ?
C29C C30C 1.369(13) . ?
C30C C31C 1.421(14) . ?
C31C C32C 1.404(17) . ?
C32C C33C 1.389(15) . ?
C33C C34C 1.253(13) . ?
C33C H33C 0.9300 . ?
C34C C35C 1.433(12) . ?
C35C C36C 1.275(12) . ?
C35C H35C 0.9300 . ?
C36C C37C 1.505(15) . ?
C36C C44C 1.509(14) . ?
C37C C38C 1.365(14) . ?
C38C C39C 1.410(15) . ?
C38C C43C 1.414(16) . ?
C39C C40C 1.398(15) . ?
C39C H39C 0.9300 . ?
C40C C41C 1.516(19) . ?
C41C C42C 1.306(16) . ?
C41C H41C 0.9300 . ?
C42C C43C 1.439(13) . ?
C42C H42C 0.9300 . ?
C43C C44C 1.382(13) . ?
C44C C45C 1.425(14) . ?
C45C C46C 1.429(13) . ?
C45C C47C 1.449(14) . ?

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
C27A S1 C32A 90.5(4) . . ?
C27B S2 C32B 88.7(4) . . ?
C29C S3 C32C 91.0(6) . . ?
C31A Se1 C34A 86.3(4) . . ?
C31B Se2 C34B 84.7(4) . . ?
C31C Se3 C34C 84.8(4) . . ?
C13A C1A C2A 111.6(9) . . ?
C13A C1A H1A1 109.3 . . ?
C2A C1A H1A1 109.3 . . ?
C13A C1A H1A2 109.3 . . ?
C2A C1A H1A2 109.3 . . ?
H1A1 C1A H1A2 108.0 . . ?
C1A C2A C3A 111.4(9) . . ?
C1A C2A H2A1 109.4 . . ?
C3A C2A H2A1 109.4 . . ?
C1A C2A H2A2 109.4 . . ?
C3A C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108.0 . . ?
C2A C3A C4A 117.0(11) . . ?
C2A C3A H3A1 108.0 . . ?
C4A C3A H3A1 108.0 . . ?
C2A C3A H3A2 108.0 . . ?
C4A C3A H3A2 108.0 . . ?
H3A1 C3A H3A2 107.3 . . ?
C3A C4A C5A 109.9(12) . . ?
C3A C4A H4A1 109.7 . . ?
C5A C4A H4A1 109.7 . . ?
C3A C4A H4A2 109.7 . . ?
C5A C4A H4A2 109.7 . . ?
H4A1 C4A H4A2 108.2 . . ?
C6A C5A C4A 109.2(15) . . ?
C6A C5A H5A1 109.8 . . ?
C4A C5A H5A1 109.8 . . ?
C6A C5A H5A2 109.8 . . ?
C4A C5A H5A2 109.8 . . ?
H5A1 C5A H5A2 108.3 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C19A C7A C8A 121.4(15) . . ?
C19A C7A H7A1 107.0 . . ?
C8A C7A H7A1 107.0 . . ?
C19A C7A H7A2 107.0 . . ?
C8A C7A H7A2 107.0 . . ?
H7A1 C7A H7A2 106.7 . . ?
C9A C8A C7A 112.4(12) . . ?
C9A C8A H8A1 109.1 . . ?
C7A C8A H8A1 109.1 . . ?
C9A C8A H8A2 109.1 . . ?
C7A C8A H8A2 109.1 . . ?
H8A1 C8A H8A2 107.9 . . ?
C10A C9A C8A 120.6(14) . . ?
C10A C9A H9A1 107.2 . . ?
C8A C9A H9A1 107.2 . . ?
C10A C9A H9A2 107.2 . . ?
C8A C9A H9A2 107.2 . . ?
H9A1 C9A H9A2 106.8 . . ?
C11A C10A C9A 119.9(13) . . ?
C11A C10A H10A 107.3 . . ?
C9A C10A H10A 107.3 . . ?
C11A C10A H10B 107.3 . . ?
C9A C10A H10B 107.3 . . ?
H10A C10A H10B 106.9 . . ?
C10A C11A C12A 118.1(13) . . ?
C10A C11A H11A 107.8 . . ?
C12A C11A H11A 107.8 . . ?
C10A C11A H11B 107.8 . . ?
C12A C11A H11B 107.8 . . ?
H11A C11A H11B 107.1 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C18A C13A C14A 116.7(7) . . ?
C18A C13A C1A 125.9(8) . . ?
C14A C13A C1A 117.4(7) . . ?
C15A C14A C13A 119.5(7) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C14A C15A C16A 124.3(8) . . ?
C14A C15A H15A 117.8 . . ?
C16A C15A H15A 117.8 . . ?
C15A C16A C17A 114.6(7) . . ?
C15A C16A C25A 123.3(7) . . ?
C17A C16A C25A 121.9(6) . . ?
C18A C17A C16A 123.3(7) . . ?
C18A C17A H17A 118.4 . . ?
C16A C17A H17A 118.4 . . ?
C17A C18A C13A 121.4(9) . . ?
C17A C18A H18A 119.3 . . ?
C13A C18A H18A 119.3 . . ?
C24A C19A C20A 119.1(10) . . ?
C24A C19A C7A 119.0(14) . . ?
C20A C19A C7A 121.6(14) . . ?
C21A C20A C19A 116.3(11) . . ?
C21A C20A H20A 121.8 . . ?
C19A C20A H20A 121.8 . . ?
C22A C21A C20A 122.6(8) . . ?
C22A C21A H21A 118.7 . . ?
C20A C21A H21A 118.7 . . ?
C23A C22A C21A 117.8(7) . . ?
C23A C22A C25A 121.2(8) . . ?
C21A C22A C25A 120.5(6) . . ?
C22A C23A C24A 122.2(10) . . ?
C22A C23A H23A 118.9 . . ?
C24A C23A H23A 118.9 . . ?
C19A C24A C23A 121.4(11) . . ?
C19A C24A H24A 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C26A C25A C16A 106.7(6) . . ?
C26A C25A C29A 98.6(7) . . ?
C16A C25A C29A 112.3(6) . . ?
C26A C25A C22A 116.5(6) . . ?
C16A C25A C22A 110.5(7) . . ?
C29A C25A C22A 111.7(6) . . ?
C27A C26A C25A 115.3(7) . . ?
C27A C26A C31A 109.6(9) . . ?
C25A C26A C31A 134.6(8) . . ?
C26A C27A C28A 105.8(9) . . ?
C26A C27A S1 117.3(7) . . ?
C28A C27A S1 136.8(8) . . ?
C29A C28A C30A 120.6(7) . 2_765 ?
C29A C28A C27A 109.5(7) . . ?
C30A C28A C27A 129.9(9) 2_765 . ?
C28A C29A C30A 123.2(8) . . ?
C28A C29A C25A 110.0(7) . . ?
C30A C29A C25A 126.8(8) . . ?
C29A C30A C28A 116.1(8) . 2_765 ?
C29A C30A H30A 121.9 . . ?
C28A C30A H30A 121.9 2_765 . ?
C32A C31A C26A 109.0(7) . . ?
C32A C31A Se1 115.0(6) . . ?
C26A C31A Se1 136.0(8) . . ?
C33A C32A C31A 112.0(8) . . ?
C33A C32A S1 134.5(8) . . ?
C31A C32A S1 113.5(6) . . ?
C34A C33A C32A 114.2(9) . . ?
C34A C33A H33A 122.9 . . ?
C32A C33A H33A 122.9 . . ?
C33A C34A C35A 119.1(10) . . ?
C33A C34A Se1 112.5(7) . . ?
C35A C34A Se1 128.2(8) . . ?
C36A C35A C34A 135.4(9) . . ?
C36A C35A H35A 112.3 . . ?
C34A C35A H35A 112.3 . . ?
C35A C36A C37A 122.0(7) . . ?
C35A C36A C44A 129.1(8) . . ?
C37A C36A C44A 108.4(7) . . ?
O1 C37A C36A 131.0(8) . . ?
O1 C37A C38A 122.0(8) . . ?
C36A C37A C38A 106.8(7) . . ?
C43A C38A C39A 127.3(7) . . ?
C43A C38A C37A 107.6(8) . . ?
C39A C38A C37A 125.1(8) . . ?
C38A C39A C40A 112.8(8) . . ?
C38A C39A H39A 123.6 . . ?
C40A C39A H39A 123.6 . . ?
C41A C40A C39A 121.5(9) . . ?
C41A C40A Cl1 121.0(7) . . ?
C39A C40A Cl1 117.2(8) . . ?
C40A C41A C42A 123.2(9) . . ?
C40A C41A H41A 118.4 . . ?
C42A C41A H41A 118.4 . . ?
C43A C42A C41A 116.8(9) . . ?
C43A C42A H42A 121.6 . . ?
C41A C42A H42A 121.6 . . ?
C38A C43A C42A 118.1(8) . . ?
C38A C43A C44A 112.2(6) . . ?
C42A C43A C44A 129.7(8) . . ?
C45A C44A C36A 130.0(8) . . ?
C45A C44A C43A 124.9(7) . . ?
C36A C44A C43A 104.9(7) . . ?
C44A C45A C47A 125.2(9) . . ?
C44A C45A C46A 120.2(7) . . ?
C47A C45A C46A 114.3(9) . . ?
N1 C46A C45A 171.5(13) . . ?
N2 C47A C45A 174.7(10) . . ?
C2B C1B C13B 114.9(9) . . ?
C2B C1B H1B1 108.5 . . ?
C13B C1B H1B1 108.5 . . ?
C2B C1B H1B2 108.5 . . ?
C13B C1B H1B2 108.5 . . ?
H1B1 C1B H1B2 107.5 . . ?
C1B C2B C3B 115.1(10) . . ?
C1B C2B H2B1 108.5 . . ?
C3B C2B H2B1 108.5 . . ?
C1B C2B H2B2 108.5 . . ?
C3B C2B H2B2 108.5 . . ?
H2B1 C2B H2B2 107.5 . . ?
C2B C3B C4B 115.8(11) . . ?
C2B C3B H3B1 108.3 . . ?
C4B C3B H3B1 108.3 . . ?
C2B C3B H3B2 108.3 . . ?
C4B C3B H3B2 108.3 . . ?
H3B1 C3B H3B2 107.4 . . ?
C5B C4B C3B 107.6(12) . . ?
C5B C4B H4B1 110.2 . . ?
C3B C4B H4B1 110.2 . . ?
C5B C4B H4B2 110.2 . . ?
C3B C4B H4B2 110.2 . . ?
H4B1 C4B H4B2 108.5 . . ?
C4B C5B C6B 104.6(13) . . ?
C4B C5B H5B1 110.8 . . ?
C6B C5B H5B1 110.8 . . ?
C4B C5B H5B2 110.8 . . ?
C6B C5B H5B2 110.8 . . ?
H5B1 C5B H5B2 108.9 . . ?
C5B C6B H6B1 109.5 . . ?
C5B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C5B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C19B C7B C8B 118.5(9) . . ?
C19B C7B H7B1 107.7 . . ?
C8B C7B H7B1 107.7 . . ?
C19B C7B H7B2 107.7 . . ?
C8B C7B H7B2 107.7 . . ?
H7B1 C7B H7B2 107.1 . . ?
C9B C8B C7B 114.0(10) . . ?
C9B C8B H8B1 108.8 . . ?
C7B C8B H8B1 108.8 . . ?
C9B C8B H8B2 108.8 . . ?
C7B C8B H8B2 108.8 . . ?
H8B1 C8B H8B2 107.7 . . ?
C10B C9B C8B 119.2(10) . . ?
C10B C9B H9B1 107.5 . . ?
C8B C9B H9B1 107.5 . . ?
C10B C9B H9B2 107.5 . . ?
C8B C9B H9B2 107.5 . . ?
H9B1 C9B H9B2 107.0 . . ?
C11B C10B C9B 117.1(11) . . ?
C11B C10B H10C 108.0 . . ?
C9B C10B H10C 108.0 . . ?
C11B C10B H10D 108.0 . . ?
C9B C10B H10D 108.0 . . ?
H10C C10B H10D 107.3 . . ?
C10B C11B C12B 116.2(13) . . ?
C10B C11B H11C 108.2 . . ?
C12B C11B H11C 108.2 . . ?
C10B C11B H11D 108.2 . . ?
C12B C11B H11D 108.2 . . ?
H11C C11B H11D 107.4 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B C18B 116.5(8) . . ?
C14B C13B C1B 124.2(9) . . ?
C18B C13B C1B 119.2(10) . . ?
C13B C14B C15B 123.0(9) . . ?
C13B C14B H14B 118.5 . . ?
C15B C14B H14B 118.5 . . ?
C16B C15B C14B 119.4(8) . . ?
C16B C15B H15B 120.3 . . ?
C14B C15B H15B 120.3 . . ?
C17B C16B C15B 118.9(7) . . ?
C17B C16B C25B 121.6(7) . . ?
C15B C16B C25B 119.5(8) . . ?
C16B C17B C18B 120.8(8) . . ?
C16B C17B H17B 119.6 . . ?
C18B C17B H17B 119.6 . . ?
C17B C18B C13B 121.1(10) . . ?
C17B C18B H18B 119.4 . . ?
C13B C18B H18B 119.4 . . ?
C20B C19B C24B 114.4(8) . . ?
C20B C19B C7B 125.4(9) . . ?
C24B C19B C7B 120.1(8) . . ?
C21B C20B C19B 123.4(9) . . ?
C21B C20B H20B 118.3 . . ?
C19B C20B H20B 118.3 . . ?
C22B C21B C20B 121.4(8) . . ?
C22B C21B H21B 119.3 . . ?
C20B C21B H21B 119.3 . . ?
C21B C22B C23B 116.3(7) . . ?
C21B C22B C25B 120.5(6) . . ?
C23B C22B C25B 123.1(7) . . ?
C24B C23B C22B 122.5(8) . . ?
C24B C23B H23B 118.7 . . ?
C22B C23B H23B 118.7 . . ?
C23B C24B C19B 121.9(8) . . ?
C23B C24B H24B 119.1 . . ?
C19B C24B H24B 119.1 . . ?
C26B C25B C22B 106.5(7) . . ?
C26B C25B C29B 101.5(6) . . ?
C22B C25B C29B 111.3(6) . . ?
C26B C25B C16B 115.2(6) . . ?
C22B C25B C16B 112.5(6) . . ?
C29B C25B C16B 109.2(6) . . ?
C27B C26B C31B 108.9(9) . . ?
C27B C26B C25B 113.4(8) . . ?
C31B C26B C25B 137.5(6) . . ?
C26B C27B C28B 107.7(10) . . ?
C26B C27B S2 116.4(8) . . ?
C28B C27B S2 135.9(7) . . ?
C30B C28B C27B 131.4(9) 2_566 . ?
C30B C28B C29B 117.9(8) 2_566 . ?
C27B C28B C29B 110.7(7) . . ?
C30B C29B C28B 122.1(7) . . ?
C30B C29B C25B 131.3(7) . . ?
C28B C29B C25B 106.6(7) . . ?
C29B C30B C28B 120.0(8) . 2_566 ?
C29B C30B H30B 120.0 . . ?
C28B C30B H30B 120.0 2_566 . ?
C32B C31B C26B 113.3(7) . . ?
C32B C31B Se2 111.3(7) . . ?
C26B C31B Se2 135.4(6) . . ?
C31B C32B C33B 118.7(8) . . ?
C31B C32B S2 112.5(7) . . ?
C33B C32B S2 128.7(7) . . ?
C34B C33B C32B 109.5(8) . . ?
C34B C33B H33B 125.3 . . ?
C32B C33B H33B 125.3 . . ?
C33B C34B C35B 116.0(9) . . ?
C33B C34B Se2 115.6(7) . . ?
C35B C34B Se2 128.1(6) . . ?
C36B C35B C34B 128.4(8) . . ?
C36B C35B H35B 115.8 . . ?
C34B C35B H35B 115.8 . . ?
C35B C36B C37B 135.0(9) . . ?
C35B C36B C44B 122.7(8) . . ?
C37B C36B C44B 102.0(7) . . ?
O2 C37B C38B 129.1(7) . . ?
O2 C37B C36B 121.6(7) . . ?
C38B C37B C36B 109.3(8) . . ?
C43B C38B C39B 126.9(9) . . ?
C43B C38B C37B 109.4(7) . . ?
C39B C38B C37B 123.7(10) . . ?
C38B C39B C40B 116.1(10) . . ?
C38B C39B H39B 121.9 . . ?
C40B C39B H39B 121.9 . . ?
C41B C40B C39B 120.9(9) . . ?
C41B C40B Cl2 120.2(8) . . ?
C39B C40B Cl2 118.8(10) . . ?
C40B C41B C42B 120.1(11) . . ?
C40B C41B H41B 119.9 . . ?
C42B C41B H41B 119.9 . . ?
C41B C42B C43B 119.7(11) . . ?
C41B C42B H42B 120.2 . . ?
C43B C42B H42B 120.2 . . ?
C38B C43B C42B 116.2(8) . . ?
C38B C43B C44B 112.4(8) . . ?
C42B C43B C44B 131.3(9) . . ?
C45B C44B C43B 126.5(8) . . ?
C45B C44B C36B 126.6(7) . . ?
C43B C44B C36B 106.9(7) . . ?
C47B C45B C46B 121.4(12) . . ?
C47B C45B C44B 114.8(11) . . ?
C46B C45B C44B 122.5(10) . . ?
N3 C46B C45B 174.5(12) . . ?
N4 C47B C45B 164.2(18) . . ?
C13C C1C C2C 109.3(11) . . ?
C13C C1C H1C1 109.8 . . ?
C2C C1C H1C1 109.8 . . ?
C13C C1C H1C2 109.8 . . ?
C2C C1C H1C2 109.8 . . ?
H1C1 C1C H1C2 108.3 . . ?
C3C C2C C1C 111.2(14) . . ?
C3C C2C H2C1 109.4 . . ?
C1C C2C H2C1 109.4 . . ?
C3C C2C H2C2 109.4 . . ?
C1C C2C H2C2 109.4 . . ?
H2C1 C2C H2C2 108.0 . . ?
C4C C3C C2C 112.9(14) . . ?
C4C C3C H3C1 109.0 . . ?
C2C C3C H3C1 109.0 . . ?
C4C C3C H3C2 109.0 . . ?
C2C C3C H3C2 109.0 . . ?
H3C1 C3C H3C2 107.8 . . ?
C5C C4C C3C 113.2(14) . . ?
C5C C4C H4C1 108.9 . . ?
C3C C4C H4C1 108.9 . . ?
C5C C4C H4C2 108.9 . . ?
C3C C4C H4C2 108.9 . . ?
H4C1 C4C H4C2 107.8 . . ?
C4C C5C C6C 110.7(15) . . ?
C4C C5C H5C1 109.5 . . ?
C6C C5C H5C1 109.5 . . ?
C4C C5C H5C2 109.5 . . ?
C6C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 108.1 . . ?
C5C C6C H6C1 109.5 . . ?
C5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
C2C' C1C' C13C 105(5) . . ?
C2C' C1C' H1C3 110.8 . . ?
C13C C1C' H1C3 110.8 . . ?
C2C' C1C' H1C4 110.8 . . ?
C13C C1C' H1C4 110.8 . . ?
H1C3 C1C' H1C4 108.9 . . ?
C1C' C2C' C3C' 112.1(16) . . ?
C1C' C2C' H2C3 109.2 . . ?
C3C' C2C' H2C3 109.2 . . ?
C1C' C2C' H2C4 109.2 . . ?
C3C' C2C' H2C4 109.2 . . ?
H2C3 C2C' H2C4 107.9 . . ?
C2C' C3C' C4C' 112.6(16) . . ?
C2C' C3C' H3C3 109.1 . . ?
C4C' C3C' H3C3 109.1 . . ?
C2C' C3C' H3C4 109.1 . . ?
C4C' C3C' H3C4 109.1 . . ?
H3C3 C3C' H3C4 107.8 . . ?
C5C' C4C' C3C' 112.8(16) . . ?
C5C' C4C' H4C3 109.0 . . ?
C3C' C4C' H4C3 109.0 . . ?
C5C' C4C' H4C4 109.0 . . ?
C3C' C4C' H4C4 109.0 . . ?
H4C3 C4C' H4C4 107.8 . . ?
C4C' C5C' C6C' 111.6(15) . . ?
C4C' C5C' H5C3 109.3 . . ?
C6C' C5C' H5C3 109.3 . . ?
C4C' C5C' H5C4 109.3 . . ?
C6C' C5C' H5C4 109.3 . . ?
H5C3 C5C' H5C4 108.0 . . ?
C5C' C6C' H6C4 109.5 . . ?
C5C' C6C' H6C5 109.5 . . ?
H6C4 C6C' H6C5 109.5 . . ?
C5C' C6C' H6C6 109.5 . . ?
H6C4 C6C' H6C6 109.5 . . ?
H6C5 C6C' H6C6 109.5 . . ?
C8C C7C C19C 110.9(10) . . ?
C8C C7C H7C1 109.5 . . ?
C19C C7C H7C1 109.5 . . ?
C8C C7C H7C2 109.5 . . ?
C19C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 108.1 . . ?
C7C C8C C9C 114.1(9) . . ?
C7C C8C H8C1 108.7 . . ?
C9C C8C H8C1 108.7 . . ?
C7C C8C H8C2 108.7 . . ?
C9C C8C H8C2 108.7 . . ?
H8C1 C8C H8C2 107.6 . . ?
C10C C9C C8C 117.2(10) . . ?
C10C C9C H9C1 108.0 . . ?
C8C C9C H9C1 108.0 . . ?
C10C C9C H9C2 108.0 . . ?
C8C C9C H9C2 108.0 . . ?
H9C1 C9C H9C2 107.2 . . ?
C9C C10C C11C 123.4(11) . . ?
C9C C10C H10E 106.5 . . ?
C11C C10C H10E 106.5 . . ?
C9C C10C H10F 106.5 . . ?
C11C C10C H10F 106.5 . . ?
H10E C10C H10F 106.5 . . ?
C12C C11C C10C 117.7(13) . . ?
C12C C11C H11E 107.9 . . ?
C10C C11C H11E 107.9 . . ?
C12C C11C H11F 107.9 . . ?
C10C C11C H11F 107.9 . . ?
H11E C11C H11F 107.2 . . ?
C11C C12C H12G 109.5 . . ?
C11C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C11C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
C18C C13C C14C 118.9(16) . . ?
C18C C13C C1C 125(3) . . ?
C14C C13C C1C 116(3) . . ?
C18C C13C C1C' 125(3) . . ?
C14C C13C C1C' 116(3) . . ?
C13C C14C C15C 119.5(13) . . ?
C13C C14C H14C 120.2 . . ?
C15C C14C H14C 120.2 . . ?
C14C C15C C16C 121.5(12) . . ?
C14C C15C H15C 119.2 . . ?
C16C C15C H15C 119.2 . . ?
C17C C16C C15C 113.4(10) . . ?
C17C C16C C25C 124.6(9) . . ?
C15C C16C C25C 122.0(10) . . ?
C16C C17C C18C 125.6(12) . . ?
C16C C17C H17C 117.2 . . ?
C18C C17C H17C 117.2 . . ?
C13C C18C C17C 121.0(15) . . ?
C13C C18C H18C 119.5 . . ?
C17C C18C H18C 119.5 . . ?
C24C C19C C20C 117.9(10) . . ?
C24C C19C C7C 116.4(9) . . ?
C20C C19C C7C 125.7(10) . . ?
C21C C20C C19C 120.5(10) . . ?
C21C C20C H20C 119.7 . . ?
C19C C20C H20C 119.7 . . ?
C20C C21C C22C 126.9(10) . . ?
C20C C21C H21C 116.6 . . ?
C22C C21C H21C 116.6 . . ?
C21C C22C C23C 114.8(9) . . ?
C21C C22C C25C 125.6(8) . . ?
C23C C22C C25C 119.5(9) . . ?
C22C C23C C24C 121.7(10) . . ?
C22C C23C H23C 119.1 . . ?
C24C C23C H23C 119.1 . . ?
C19C C24C C23C 118.0(9) . . ?
C19C C24C H24C 121.0 . . ?
C23C C24C H24C 121.0 . . ?
C16C C25C C26C 112.2(7) . . ?
C16C C25C C30C 115.2(8) . 2_676 ?
C26C C25C C30C 100.7(8) . 2_676 ?
C16C C25C C22C 112.1(8) . . ?
C26C C25C C22C 110.0(7) . . ?
C30C C25C C22C 105.8(7) 2_676 . ?
C27C C26C C28C 119.8(8) . 2_676 ?
C27C C26C C25C 129.9(9) . . ?
C28C C26C C25C 110.3(8) 2_676 . ?
C26C C27C C28C 120.8(9) . . ?
C26C C27C H27C 119.6 . . ?
C28C C27C H27C 119.6 . . ?
C27C C28C C29C 135.1(9) . . ?
C27C C28C C26C 119.4(8) . 2_676 ?
C29C C28C C26C 105.4(8) . 2_676 ?
C30C C29C C28C 113.6(9) . . ?
C30C C29C S3 113.5(7) . . ?
C28C C29C S3 132.9(8) . . ?
C29C C30C C31C 111.7(9) . . ?
C29C C30C C25C 110.0(8) . 2_676 ?
C31C C30C C25C 138.1(8) . 2_676 ?
C32C C31C C30C 112.4(9) . . ?
C32C C31C Se3 112.7(8) . . ?
C30C C31C Se3 134.9(8) . . ?
C33C C32C C31C 109.9(11) . . ?
C33C C32C S3 138.7(11) . . ?
C31C C32C S3 111.4(9) . . ?
C34C C33C C32C 122.5(11) . . ?
C34C C33C H33C 118.8 . . ?
C32C C33C H33C 118.8 . . ?
C33C C34C C35C 123.5(10) . . ?
C33C C34C Se3 110.2(7) . . ?
C35C C34C Se3 126.1(7) . . ?
C36C C35C C34C 137.7(10) . . ?
C36C C35C H35C 111.1 . . ?
C34C C35C H35C 111.1 . . ?
C35C C36C C37C 126.9(10) . . ?
C35C C36C C44C 130.8(10) . . ?
C37C C36C C44C 102.4(7) . . ?
O3 C37C C38C 126.9(10) . . ?
O3 C37C C36C 124.7(8) . . ?
C38C C37C C36C 108.2(10) . . ?
C37C C38C C39C 128.0(12) . . ?
C37C C38C C43C 111.5(10) . . ?
C39C C38C C43C 119.7(10) . . ?
C40C C39C C38C 121.8(12) . . ?
C40C C39C H39C 119.1 . . ?
C38C C39C H39C 119.1 . . ?
C39C C40C C41C 115.8(10) . . ?
C39C C40C Cl3 124.9(10) . . ?
C41C C40C Cl3 118.9(8) . . ?
C42C C41C C40C 120.7(10) . . ?
C42C C41C H41C 119.6 . . ?
C40C C41C H41C 119.6 . . ?
C41C C42C C43C 122.0(11) . . ?
C41C C42C H42C 119.0 . . ?
C43C C42C H42C 119.0 . . ?
C44C C43C C38C 108.0(8) . . ?
C44C C43C C42C 133.2(10) . . ?
C38C C43C C42C 118.7(9) . . ?
C43C C44C C45C 127.6(9) . . ?
C43C C44C C36C 109.3(9) . . ?
C45C C44C C36C 123.1(8) . . ?
C44C C45C C46C 125.5(9) . . ?
C44C C45C C47C 119.5(8) . . ?
C46C C45C C47C 114.9(9) . . ?
N5 C46C C45C 173.2(9) . . ?
N6 C47C C45C 173.0(10) . . ?

_refine_diff_density_max         3.074
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.162



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1964587'
loop_
_audit_author_name
_audit_author_address
'Gaoyang Ge'
;Key Laboratory of Cluster Science of Ministry of Education School of Chemistry and Chemical Engineer
China
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H80 Cl2 N4 O2 S2 Se2'
_chemical_formula_weight         1590.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   10.3138(2)
_cell_length_b                   21.5968(4)
_cell_length_c                   32.3938(5)
_cell_angle_alpha                98.034(2)
_cell_angle_beta                 93.346(2)
_cell_angle_gamma                96.126(2)
_cell_volume                     7084.2(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    170.00(10)
_cell_measurement_reflns_used    22967
_cell_measurement_theta_min      4.1470
_cell_measurement_theta_max      74.6910

_exptl_crystal_description       needle
_exptl_crystal_colour            'fluorescent light brown'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             2466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    2.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77672
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.763
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             24945
_reflns_number_gt                17403
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0200P)²+140.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24945
_refine_ls_number_parameters     1516
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.1305
_refine_ls_wR_factor_ref         0.3009
_refine_ls_wR_factor_gt          0.2864
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.011
_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
Se1 Se 0.57147(12) 0.48259(5) 0.78361(4) 0.0513(3) Uani 1 1 d . . . . .
Se2 Se 0.27381(12) 1.04767(5) 0.80771(4) 0.0517(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6318(3) 0.05023(12) 0.76256(10) 0.0612(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2250(3) 1.48144(14) 0.82701(15) 0.0887(13) Uani 1 1 d . . . . .
S1 S 0.5081(3) 0.63537(13) 0.87957(10) 0.0585(8) Uani 1 1 d . . . . .
S2 S 0.3628(3) 0.89841(13) 0.71311(10) 0.0565(7) Uani 1 1 d . . . . .
O1 O 0.5801(9) 0.3600(4) 0.7544(3) 0.063(2) Uani 1 1 d . . . . .
O2 O 0.2457(9) 1.1693(4) 0.8365(3) 0.072(3) Uani 1 1 d . . . . .
N1 N 0.592(2) 0.3547(8) 0.9463(5) 0.139(7) Uani 1 1 d . . . . .
N2 N 0.6015(17) 0.1606(6) 0.9083(4) 0.104(5) Uani 1 1 d . . . . .
N3 N 0.3429(18) 1.1807(6) 0.6505(4) 0.104(5) Uani 1 1 d . . . . .
N4 N 0.235(3) 1.3660(7) 0.6834(7) 0.197(11) Uani 1 1 d . U . . .
C1 C 0.5886(10) 0.2535(5) 0.7705(4) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.5974(11) 0.2191(5) 0.7311(4) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.5948 0.2382 0.7071 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6099(11) 0.1560(5) 0.7290(4) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.6204 0.1319 0.7035 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6068(11) 0.1291(5) 0.7648(4) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.5988(11) 0.1621(5) 0.8046(4) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.6002 0.1426 0.8284 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5884(10) 0.2277(5) 0.8064(4) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.5833(10) 0.2783(5) 0.8423(4) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.5787(10) 0.3370(4) 0.8256(4) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.5810(10) 0.3230(5) 0.7802(4) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.5847(13) 0.2688(6) 0.8831(4) 0.062(3) Uani 1 1 d . . . . .
C11 C 0.586(2) 0.3166(6) 0.9176(5) 0.091(5) Uani 1 1 d . . . . .
C12 C 0.5909(17) 0.2071(6) 0.8961(4) 0.076(4) Uani 1 1 d . . . . .
C13 C 0.5728(10) 0.3954(5) 0.8477(4) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.5722 0.3954 0.8764 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5676(11) 0.4549(5) 0.8361(4) 0.053(3) Uani 1 1 d . . . . .
C15 C 0.5540(12) 0.5067(5) 0.8679(4) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.5537 0.5029 0.8961 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5414(11) 0.5628(5) 0.8527(4) 0.051(3) Uani 1 1 d . . . . .
C17 C 0.5524(11) 0.5627(5) 0.8115(4) 0.049(3) Uani 1 1 d . . . . .
C18 C 0.5315(12) 0.6226(5) 0.7988(4) 0.057(3) Uani 1 1 d . . . . .
C19 C 0.5086(12) 0.6635(5) 0.8324(4) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.4737(11) 0.7215(4) 0.8191(4) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.4824(11) 0.7131(5) 0.7758(4) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.5324(12) 0.6512(5) 0.7597(4) 0.053(3) Uani 1 1 d . . . . .
C23 C 0.4492(12) 0.7603(5) 0.7524(4) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.4558 0.7563 0.7237 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4057(11) 0.8138(4) 0.7747(3) 0.047(3) Uani 1 1 d . . . . .
C25 C 0.3983(11) 0.8221(5) 0.8180(4) 0.051(3) Uani 1 1 d . . . . .
C26 C 0.4306(12) 0.7758(5) 0.8409(4) 0.055(3) Uani 1 1 d . . . . .
H26 H 0.4241 0.7804 0.8697 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3480(12) 0.8839(5) 0.8338(4) 0.051(3) Uani 1 1 d . . . . .
C28 C 0.3388(11) 0.9121(5) 0.7941(4) 0.050(3) Uani 1 1 d . . . . .
C29 C 0.3673(12) 0.8714(5) 0.7601(4) 0.054(3) Uani 1 1 d . . . . .
C30 C 0.3076(11) 0.9695(5) 0.7802(4) 0.049(3) Uani 1 1 d . . . . .
C31 C 0.3156(11) 0.9691(5) 0.7385(4) 0.049(3) Uani 1 1 d . . . . .
C32 C 0.2967(12) 1.0252(5) 0.7231(4) 0.060(3) Uani 1 1 d . . . . .
H32 H 0.2973 1.0296 0.6949 0.072 Uiso 1 1 calc R U . . .
C33 C 0.2763(11) 1.0748(5) 0.7549(4) 0.053(3) Uani 1 1 d . . . . .
C34 C 0.2677(11) 1.1346(5) 0.7427(4) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.2672 1.1352 0.7140 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2600(11) 1.1916(5) 0.7661(4) 0.054(3) Uani 1 1 d . . . . .
C36 C 0.2517(11) 1.2055(5) 0.8102(4) 0.053(3) Uani 1 1 d . . . . .
C37 C 0.2445(10) 1.2754(5) 0.8211(4) 0.050(3) Uani 1 1 d . . . . .
C38 C 0.2432(11) 1.3107(6) 0.8599(5) 0.061(3) Uani 1 1 d . . . . .
H38 H 0.2452 1.2921 0.8841 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2389(12) 1.3757(6) 0.8617(5) 0.069(4) Uani 1 1 d . . . . .
H39 H 0.2377 1.4012 0.8873 0.083 Uiso 1 1 calc R U . . .
C40 C 0.2367(11) 1.4008(5) 0.8252(5) 0.064(4) Uani 1 1 d . . . . .
C41 C 0.2393(12) 1.3664(6) 0.7852(5) 0.068(4) Uani 1 1 d . . . . .
H41 H 0.2387 1.3854 0.7611 0.082 Uiso 1 1 calc R U . . .
C42 C 0.2429(12) 1.3013(6) 0.7841(5) 0.068(4) Uani 1 1 d . . . . .
C43 C 0.2589(11) 1.2528(5) 0.7489(4) 0.053(3) Uani 1 1 d . . . . .
C44 C 0.2710(16) 1.2599(6) 0.7084(5) 0.078(5) Uani 1 1 d . . . . .
C45 C 0.309(2) 1.2166(7) 0.6767(5) 0.096(6) Uani 1 1 d . . . . .
C46 C 0.250(3) 1.3194(7) 0.6949(6) 0.126(8) Uani 1 1 d . . . . .
C47 C 0.6772(12) 0.6615(5) 0.7471(4) 0.054(3) Uani 1 1 d . . . . .
C48 C 0.7362(15) 0.6137(6) 0.7275(5) 0.073(4) Uani 1 1 d . . . . .
H48 H 0.6882 0.5743 0.7206 0.087 Uiso 1 1 calc R U . . .
C49 C 0.8630(17) 0.6209(7) 0.7174(6) 0.094(5) Uani 1 1 d . . . . .
H49 H 0.8995 0.5862 0.7046 0.113 Uiso 1 1 calc R U . . .
C50 C 0.9394(13) 0.6796(7) 0.7261(5) 0.081(4) Uani 1 1 d D . . . .
C51 C 0.8816(14) 0.7284(7) 0.7474(5) 0.072(4) Uani 1 1 d . . . . .
H51 H 0.9303 0.7675 0.7552 0.086 Uiso 1 1 calc R U . . .
C52 C 0.7511(14) 0.7200(6) 0.7575(4) 0.066(4) Uani 1 1 d . . . . .
H52 H 0.7138 0.7538 0.7713 0.080 Uiso 1 1 calc R U . . .
C53A C 1.072(2) 0.690(2) 0.7082(10) 0.096(5) Uani 0.597(15) 1 d D U P A 1
H53A H 1.1061 0.6498 0.7015 0.115 Uiso 0.597(15) 1 calc R U P A 1
H53B H 1.1333 0.7165 0.7289 0.115 Uiso 0.597(15) 1 calc R U P A 1
C54A C 1.060(2) 0.7210(16) 0.6689(8) 0.096(5) Uani 0.597(15) 1 d D U P A 1
H54A H 1.0091 0.6915 0.6469 0.115 Uiso 0.597(15) 1 calc R U P A 1
H54B H 1.0121 0.7573 0.6747 0.115 Uiso 0.597(15) 1 calc R U P A 1
C55A C 1.191(2) 0.7417(13) 0.6536(9) 0.099(8) Uani 0.597(15) 1 d D U P A 1
H55A H 1.2287 0.7053 0.6407 0.118 Uiso 0.597(15) 1 calc R U P A 1
H55B H 1.2494 0.7628 0.6769 0.118 Uiso 0.597(15) 1 calc R U P A 1
C56A C 1.171(4) 0.7872(17) 0.6214(11) 0.185(17) Uani 0.597(15) 1 d D U P A 1
H56A H 1.0834 0.7991 0.6218 0.223 Uiso 0.597(15) 1 calc R U P A 1
H56B H 1.2322 0.8251 0.6291 0.223 Uiso 0.597(15) 1 calc R U P A 1
C57A C 1.193(4) 0.758(4) 0.5779(9) 0.70(12) Uani 0.597(15) 1 d D U P A 1
H57A H 1.1322 0.7714 0.5582 0.845 Uiso 0.597(15) 1 calc R U P A 1
H57B H 1.1758 0.7122 0.5759 0.845 Uiso 0.597(15) 1 calc R U P A 1
C58A C 1.331(3) 0.774(3) 0.5662(14) 0.203(19) Uani 0.597(15) 1 d D U P A 1
H58A H 1.3924 0.7657 0.5876 0.304 Uiso 0.597(15) 1 calc R U P A 1
H58B H 1.3443 0.8184 0.5637 0.304 Uiso 0.597(15) 1 calc R U P A 1
H58C H 1.3443 0.7499 0.5401 0.304 Uiso 0.597(15) 1 calc R U P A 1
C53B C 1.085(2) 0.688(3) 0.7200(16) 0.096(5) Uani 0.403(15) 1 d D U P A 2
H53C H 1.1093 0.6493 0.7051 0.115 Uiso 0.403(15) 1 calc R U P A 2
H53D H 1.1335 0.6961 0.7471 0.115 Uiso 0.403(15) 1 calc R U P A 2
C54B C 1.123(3) 0.7419(17) 0.6957(9) 0.096(5) Uani 0.403(15) 1 d D U P A 2
H54C H 1.1015 0.7809 0.7111 0.115 Uiso 0.403(15) 1 calc R U P A 2
H54D H 1.2171 0.7461 0.6936 0.115 Uiso 0.403(15) 1 calc R U P A 2
C55B C 1.055(4) 0.732(2) 0.6522(10) 0.099(8) Uani 0.403(15) 1 d D U P A 2
H55C H 0.9831 0.7577 0.6522 0.118 Uiso 0.403(15) 1 calc R U P A 2
H55D H 1.0192 0.6885 0.6449 0.118 Uiso 0.403(15) 1 calc R U P A 2
C56B C 1.147(6) 0.750(2) 0.6194(11) 0.185(17) Uani 0.403(15) 1 d D U P A 2
H56C H 1.2326 0.7383 0.6266 0.223 Uiso 0.403(15) 1 calc R U P A 2
H56D H 1.1148 0.7254 0.5926 0.223 Uiso 0.403(15) 1 calc R U P A 2
C57B C 1.159(18) 0.819(4) 0.615(6) 0.70(12) Uani 0.403(15) 1 d D U P A 2
H57C H 1.1787 0.8436 0.6427 0.845 Uiso 0.403(15) 1 calc R U P A 2
H57D H 1.0758 0.8291 0.6039 0.845 Uiso 0.403(15) 1 calc R U P A 2
C58B C 1.266(5) 0.836(3) 0.587(2) 0.203(19) Uani 0.403(15) 1 d D U P A 2
H58D H 1.3391 0.8133 0.5921 0.304 Uiso 0.403(15) 1 calc R U P A 2
H58E H 1.2924 0.8800 0.5921 0.304 Uiso 0.403(15) 1 calc R U P A 2
H58F H 1.2325 0.8238 0.5581 0.304 Uiso 0.403(15) 1 calc R U P A 2
C59 C 0.4467(13) 0.6161(5) 0.7231(4) 0.059(3) Uani 1 1 d . . . . .
C60 C 0.4560(16) 0.6252(7) 0.6826(5) 0.082(4) Uani 1 1 d . . . . .
H60 H 0.5205 0.6562 0.6776 0.098 Uiso 1 1 calc R U . . .
C61 C 0.382(2) 0.5939(7) 0.6491(5) 0.103(7) Uani 1 1 d . . . . .
H61 H 0.3976 0.6028 0.6225 0.123 Uiso 1 1 calc R U . . .
C62 C 0.2799(19) 0.5479(8) 0.6545(6) 0.108(7) Uani 1 1 d D . . . .
C63 C 0.2653(17) 0.5369(7) 0.6960(6) 0.095(6) Uani 1 1 d . . . . .
H63 H 0.2008 0.5057 0.7008 0.114 Uiso 1 1 calc R U . . .
C64 C 0.3418(15) 0.5699(6) 0.7297(6) 0.082(5) Uani 1 1 d . . . . .
H64 H 0.3258 0.5624 0.7566 0.099 Uiso 1 1 calc R U . . .
C65 C 0.191(2) 0.5127(8) 0.6174(7) 0.141(10) Uani 1 1 d D . . . .
H65A H 0.1540 0.4724 0.6240 0.169 Uiso 1 1 calc R U . . .
H65B H 0.2418 0.5050 0.5932 0.169 Uiso 1 1 calc R U . . .
C66 C 0.0805(19) 0.5526(9) 0.6073(6) 0.140(9) Uani 1 1 d D . . . .
H66A H 0.0280 0.5585 0.6311 0.168 Uiso 1 1 calc R U . . .
H66B H 0.1185 0.5937 0.6023 0.168 Uiso 1 1 calc R U . . .
C67 C -0.007(2) 0.5209(9) 0.5690(7) 0.156(11) Uani 1 1 d D . . . .
H67A H 0.0474 0.5102 0.5462 0.187 Uiso 1 1 calc R U . B 1
H67B H -0.0525 0.4821 0.5753 0.187 Uiso 1 1 calc R U . B 1
C68A C -0.106(4) 0.562(2) 0.5554(13) 0.178(13) Uani 0.54(5) 1 d D U P C 1
H68A H -0.1683 0.5376 0.5343 0.214 Uiso 0.54(5) 1 calc R U P C 1
H68B H -0.0612 0.5960 0.5428 0.214 Uiso 0.54(5) 1 calc R U P C 1
C69A C -0.179(4) 0.591(3) 0.591(2) 0.20(2) Uani 0.54(5) 1 d D U P C 1
H69A H -0.1704 0.6361 0.5925 0.238 Uiso 0.54(5) 1 calc R U P C 1
H69B H -0.1389 0.5817 0.6175 0.238 Uiso 0.54(5) 1 calc R U P C 1
C70A C -0.323(6) 0.565(5) 0.587(3) 0.31(4) Uani 0.54(5) 1 d D U P C 1
H70A H -0.3739 0.5974 0.5801 0.460 Uiso 0.54(5) 1 calc R U P C 1
H70B H -0.3475 0.5531 0.6133 0.460 Uiso 0.54(5) 1 calc R U P C 1
H70C H -0.3376 0.5294 0.5657 0.460 Uiso 0.54(5) 1 calc R U P C 1
C68B C -0.119(4) 0.557(3) 0.5592(13) 0.178(13) Uani 0.46(5) 1 d D . P C 2
H68C H -0.1624 0.5382 0.5323 0.214 Uiso 0.46(5) 1 calc R U P C 2
H68D H -0.0859 0.6000 0.5573 0.214 Uiso 0.46(5) 1 calc R U P C 2
C69B C -0.218(5) 0.556(3) 0.592(3) 0.20(2) Uani 0.46(5) 1 d D . P C 2
H69C H -0.2830 0.5199 0.5851 0.238 Uiso 0.46(5) 1 calc R U P C 2
H69D H -0.1741 0.5535 0.6192 0.238 Uiso 0.46(5) 1 calc R U P C 2
C70B C -0.286(11) 0.616(4) 0.596(4) 0.31(4) Uani 0.46(5) 1 d D . P C 2
H70D H -0.2358 0.6485 0.6153 0.460 Uiso 0.46(5) 1 calc R U P C 2
H70E H -0.3718 0.6075 0.6054 0.460 Uiso 0.46(5) 1 calc R U P C 2
H70F H -0.2938 0.6297 0.5689 0.460 Uiso 0.46(5) 1 calc R U P C 2
C71 C 0.4394(11) 0.9236(5) 0.8677(4) 0.049(3) Uani 1 1 d . . . . .
C72 C 0.4422(13) 0.9149(6) 0.9092(4) 0.060(3) Uani 1 1 d . . . . .
H72 H 0.3842 0.8834 0.9171 0.073 Uiso 1 1 calc R U . . .
C73 C 0.5265(15) 0.9508(7) 0.9387(5) 0.075(4) Uani 1 1 d . . . . .
H73 H 0.5214 0.9438 0.9663 0.090 Uiso 1 1 calc R U . . .
C74 C 0.6212(12) 0.9979(6) 0.9302(5) 0.071(4) Uani 1 1 d D . . . .
C75 C 0.6226(12) 1.0047(5) 0.8881(4) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.6850 1.0341 0.8801 0.073 Uiso 1 1 calc R U . . .
C76 C 0.5335(12) 0.9689(5) 0.8576(4) 0.056(3) Uani 1 1 d . . . . .
H76 H 0.5372 0.9755 0.8299 0.067 Uiso 1 1 calc R U . . .
C77A C 0.713(3) 1.037(4) 0.9662(18) 0.082(13) Uani 0.5 1 d D U P D 1
H77A H 0.6997 1.0813 0.9677 0.099 Uiso 0.5 1 calc R U P D 1
H77B H 0.6913 1.0237 0.9925 0.099 Uiso 0.5 1 calc R U P D 1
C78A C 0.855(3) 1.029(4) 0.959(2) 0.17(2) Uani 0.5 1 d D U P D 1
H78A H 0.8737 0.9890 0.9664 0.199 Uiso 0.5 1 calc R U P D 1
H78B H 0.8674 1.0286 0.9295 0.199 Uiso 0.5 1 calc R U P D 1
C79A C 0.954(4) 1.080(5) 0.983(3) 0.20(2) Uani 0.5 1 d D U P D 1
H79A H 0.9423 1.0805 1.0129 0.240 Uiso 0.5 1 calc R U P D 1
H79B H 0.9357 1.1202 0.9761 0.240 Uiso 0.5 1 calc R U P D 1
C80A C 1.095(3) 1.071(5) 0.9756(18) 0.133(16) Uani 0.5 1 d D U P D 1
H80A H 1.1511 1.0937 0.9991 0.160 Uiso 0.5 1 calc R U P D 1
H80B H 1.1056 1.0265 0.9745 0.160 Uiso 0.5 1 calc R U P D 1
C81A C 1.141(7) 1.092(6) 0.936(2) 0.119(13) Uani 0.5 1 d D U P D 1
H81A H 1.1123 1.1331 0.9338 0.143 Uiso 0.5 1 calc R U P D 1
H81B H 1.1013 1.0629 0.9123 0.143 Uiso 0.5 1 calc R U P D 1
C82A C 1.291(8) 1.097(8) 0.935(4) 0.129(19) Uani 0.5 1 d D U P D 1
H82A H 1.3307 1.1119 0.9628 0.194 Uiso 0.5 1 calc R U P D 1
H82B H 1.3187 1.1267 0.9168 0.194 Uiso 0.5 1 calc R U P D 1
H82C H 1.3163 1.0569 0.9252 0.194 Uiso 0.5 1 calc R U P D 1
C77B C 0.725(3) 1.044(4) 0.9577(19) 0.082(13) Uani 0.5 1 d D . P D 2
H77C H 0.7046 1.0871 0.9570 0.099 Uiso 0.5 1 calc R U P D 2
H77D H 0.7246 1.0363 0.9863 0.099 Uiso 0.5 1 calc R U P D 2
C78B C 0.862(2) 1.038(4) 0.942(2) 0.17(2) Uani 0.5 1 d D . P D 2
H78C H 0.8814 0.9955 0.9426 0.199 Uiso 0.5 1 calc R U P D 2
H78D H 0.8621 1.0468 0.9137 0.199 Uiso 0.5 1 calc R U P D 2
C79B C 0.968(4) 1.083(5) 0.969(3) 0.20(2) Uani 0.5 1 d D . P D 2
H79C H 0.9552 1.0813 0.9979 0.240 Uiso 0.5 1 calc R U P D 2
H79D H 0.9600 1.1252 0.9633 0.240 Uiso 0.5 1 calc R U P D 2
C80B C 1.106(3) 1.068(5) 0.9604(19) 0.133(16) Uani 0.5 1 d D . P D 2
H80C H 1.1612 1.0799 0.9861 0.160 Uiso 0.5 1 calc R U P D 2
H80D H 1.1038 1.0226 0.9527 0.160 Uiso 0.5 1 calc R U P D 2
C81B C 1.167(8) 1.100(6) 0.927(3) 0.119(13) Uani 0.5 1 d D . P D 2
H81C H 1.1570 1.1442 0.9319 0.143 Uiso 0.5 1 calc R U P D 2
H81D H 1.1204 1.0824 0.8999 0.143 Uiso 0.5 1 calc R U P D 2
C82B C 1.312(8) 1.092(8) 0.924(4) 0.129(19) Uani 0.5 1 d D . P D 2
H82D H 1.3596 1.1108 0.9501 0.194 Uiso 0.5 1 calc R U P D 2
H82E H 1.3458 1.1116 0.9017 0.194 Uiso 0.5 1 calc R U P D 2
H82F H 1.3228 1.0477 0.9194 0.194 Uiso 0.5 1 calc R U P D 2
C83 C 0.2049(11) 0.8732(5) 0.8481(4) 0.052(3) Uani 1 1 d . . . . .
C84 C 0.1496(14) 0.9221(6) 0.8702(4) 0.069(4) Uani 1 1 d . . . . .
H84 H 0.1989 0.9610 0.8781 0.083 Uiso 1 1 calc R U . . .
C85 C 0.0187(14) 0.9132(7) 0.8806(5) 0.083(5) Uani 1 1 d . . . . .
H85 H -0.0160 0.9466 0.8957 0.099 Uiso 1 1 calc R U . . .
C86 C -0.0599(11) 0.8567(6) 0.8695(4) 0.067(4) Uani 1 1 d D . . . .
C87 C -0.0022(12) 0.8074(6) 0.8459(5) 0.066(4) Uani 1 1 d . . . . .
H87 H -0.0514 0.7686 0.8372 0.079 Uiso 1 1 calc R U . . .
C88 C 0.1248(13) 0.8165(6) 0.8359(4) 0.064(3) Uani 1 1 d . . . . .
H88 H 0.1592 0.7834 0.8203 0.076 Uiso 1 1 calc R U . . .
C89A C -0.1999(12) 0.8463(8) 0.8814(5) 0.084(6) Uani 0.861(13) 1 d D U P E 1
H89A H -0.2408 0.8843 0.8794 0.101 Uiso 0.861(13) 1 calc R U P E 1
H89B H -0.2476 0.8127 0.8615 0.101 Uiso 0.861(13) 1 calc R U P E 1
C90A C -0.212(2) 0.8298(9) 0.9250(6) 0.140(7) Uani 0.861(13) 1 d D U P E 1
H90A H -0.1440 0.8558 0.9436 0.168 Uiso 0.861(13) 1 calc R U P E 1
H90B H -0.2954 0.8402 0.9344 0.168 Uiso 0.861(13) 1 calc R U P E 1
C91A C -0.201(3) 0.7618(9) 0.9288(6) 0.140(7) Uani 0.861(13) 1 d D U P E 1
H91A H -0.1144 0.7524 0.9218 0.168 Uiso 0.861(13) 1 calc R U P E 1
H91B H -0.2636 0.7357 0.9083 0.168 Uiso 0.861(13) 1 calc R U P E 1
C92A C -0.225(5) 0.7439(11) 0.9719(7) 0.243(15) Uani 0.861(13) 1 d D U P E 1
H92A H -0.1630 0.7699 0.9926 0.292 Uiso 0.861(13) 1 calc R U P E 1
H92B H -0.3123 0.7524 0.9788 0.292 Uiso 0.861(13) 1 calc R U P E 1
C93A C -0.212(4) 0.6748(13) 0.9739(9) 0.243(15) Uani 0.861(13) 1 d D U P E 1
H93A H -0.2476 0.6504 0.9476 0.292 Uiso 0.861(13) 1 calc R U P E 1
H93B H -0.1191 0.6700 0.9766 0.292 Uiso 0.861(13) 1 calc R U P E 1
C94A C -0.2766(18) 0.6464(10) 1.0091(6) 0.116(9) Uani 0.861(13) 1 d D U P E 1
H94A H -0.2425 0.6701 1.0355 0.173 Uiso 0.861(13) 1 calc R U P E 1
H94B H -0.2589 0.6035 1.0081 0.173 Uiso 0.861(13) 1 calc R U P E 1
H94C H -0.3693 0.6477 1.0058 0.173 Uiso 0.861(13) 1 calc R U P E 1
C89B C -0.205(3) 0.841(5) 0.856(3) 0.084(6) Uani 0.139(13) 1 d D . P E 2
H89C H -0.2464 0.8796 0.8589 0.101 Uiso 0.139(13) 1 calc R U P E 2
H89D H -0.2168 0.8217 0.8274 0.101 Uiso 0.139(13) 1 calc R U P E 2
C90B C -0.271(7) 0.797(6) 0.883(2) 0.140(7) Uani 0.139(13) 1 d D . P E 2
H90C H -0.3616 0.8047 0.8858 0.168 Uiso 0.139(13) 1 calc R U P E 2
H90D H -0.2714 0.7535 0.8702 0.168 Uiso 0.139(13) 1 calc R U P E 2
C91B C -0.202(7) 0.805(6) 0.927(2) 0.140(7) Uani 0.139(13) 1 d D . P E 2
H91C H -0.1474 0.8450 0.9320 0.168 Uiso 0.139(13) 1 calc R U P E 2
H91D H -0.1456 0.7720 0.9283 0.168 Uiso 0.139(13) 1 calc R U P E 2
C92B C -0.297(10) 0.803(12) 0.961(2) 0.243(15) Uani 0.139(13) 1 d D . P E 2
H92C H -0.3320 0.7591 0.9614 0.292 Uiso 0.139(13) 1 calc R U P E 2
H92D H -0.3698 0.8255 0.9545 0.292 Uiso 0.139(13) 1 calc R U P E 2
C93B C -0.232(16) 0.831(10) 1.004(3) 0.243(15) Uani 0.139(13) 1 d D . P E 2
H93C H -0.1476 0.8151 1.0071 0.292 Uiso 0.139(13) 1 calc R U P E 2
H93D H -0.2168 0.8760 1.0053 0.292 Uiso 0.139(13) 1 calc R U P E 2
C94B C -0.314(10) 0.814(7) 1.039(2) 0.116(9) Uani 0.139(13) 1 d D . P E 2
H94D H -0.2582 0.8180 1.0643 0.173 Uiso 0.139(13) 1 calc R U P E 2
H94E H -0.3558 0.7720 1.0322 0.173 Uiso 0.139(13) 1 calc R U P E 2
H94F H -0.3787 0.8429 1.0430 0.173 Uiso 0.139(13) 1 calc R U P E 2
Se3 Se 0.90801(13) 0.18328(5) 0.66716(4) 0.0526(3) Uani 1 1 d . . . . .
Cl3 Cl 0.8948(5) 0.4645(2) 0.91323(15) 0.1105(16) Uani 1 1 d . . . . .
S3 S 0.9799(3) -0.00998(13) 0.63028(9) 0.0542(7) Uani 1 1 d . . . . .
O3 O 0.9089(10) 0.2850(4) 0.7241(3) 0.069(2) Uani 1 1 d . . . . .
N5 N 0.9170(14) 0.0792(6) 0.8387(4) 0.086(4) Uani 1 1 d . . . . .
N6 N 0.9340(17) 0.2410(7) 0.9332(4) 0.107(5) Uani 1 1 d . . . . .
C95 C 0.9143(10) 0.3077(6) 0.8338(4) 0.057(3) Uani 1 1 d . . . . .
C96 C 0.9093(12) 0.3508(7) 0.8704(5) 0.071(4) Uani 1 1 d . . . . .
H96 H 0.9131 0.3374 0.8965 0.086 Uiso 1 1 calc R U . . .
C97 C 0.8984(13) 0.4149(7) 0.8671(5) 0.075(4) Uani 1 1 d . . . . .
C98 C 0.8919(12) 0.4351(7) 0.8303(5) 0.077(4) Uani 1 1 d . . . . .
H98 H 0.8857 0.4776 0.8295 0.092 Uiso 1 1 calc R U . . .
C99 C 0.8941(13) 0.3955(6) 0.7934(5) 0.067(4) Uani 1 1 d . . . . .
H99 H 0.8883 0.4107 0.7679 0.081 Uiso 1 1 calc R U . . .
C100 C 0.9053(11) 0.3321(6) 0.7949(4) 0.059(3) Uani 1 1 d . . . . .
C101 C 0.9118(11) 0.2811(6) 0.7614(4) 0.053(3) Uani 1 1 d . . . . .
C102 C 0.9217(10) 0.2219(5) 0.7792(4) 0.048(3) Uani 1 1 d . . . . .
C103 C 0.9230(11) 0.2385(6) 0.8249(4) 0.055(3) Uani 1 1 d . . . . .
C104 C 0.9241(11) 0.2021(6) 0.8547(4) 0.054(3) Uani 1 1 d . . . . .
C105 C 0.9227(13) 0.1331(7) 0.8451(4) 0.064(3) Uani 1 1 d . . . . .
C106 C 0.9314(14) 0.2240(7) 0.8979(4) 0.069(4) Uani 1 1 d . . . . .
C107 C 0.9345(10) 0.1645(6) 0.7580(3) 0.049(3) Uani 1 1 d . . . . .
H107 H 0.9472 0.1341 0.7751 0.059 Uiso 1 1 calc R U . . .
C108 C 0.9322(11) 0.1414(5) 0.7141(4) 0.052(3) Uani 1 1 d . . . . .
C109 C 0.9548(10) 0.0787(5) 0.7023(3) 0.048(3) Uani 1 1 d . . . . .
H109 H 0.9721 0.0517 0.7214 0.057 Uiso 1 1 calc R U . . .
C110 C 0.9490(11) 0.0610(5) 0.6597(4) 0.049(3) Uani 1 1 d . . . . .
C111 C 0.9263(11) 0.1056(5) 0.6342(4) 0.051(3) Uani 1 1 d . . . . .
C112 C 0.9327(11) 0.0842(5) 0.5916(3) 0.046(3) Uani 1 1 d . . . . .
C113 C 0.9629(11) 0.0242(5) 0.5851(3) 0.048(3) Uani 1 1 d . . . . .
C114 C 0.9831(11) 0.0038(5) 0.5413(4) 0.051(3) Uani 1 1 d . . . . .
C115 C 1.0219(11) -0.0508(5) 0.5212(4) 0.049(3) Uani 1 1 d . . . . .
H115 H 1.0360 -0.0838 0.5359 0.059 Uiso 1 1 calc R U . . .
C116 C 1.0393(10) -0.0560(4) 0.4798(3) 0.041(2) Uani 1 1 d . . . . .
C117 C 1.0843(11) -0.1104(5) 0.4505(3) 0.048(3) Uani 1 1 d . . . . .
C118 C 1.0045(12) -0.1721(5) 0.4518(4) 0.054(3) Uani 1 1 d . . . . .
C119 C 0.8971(14) -0.1919(6) 0.4232(4) 0.065(3) Uani 1 1 d . . . . .
H119 H 0.8720 -0.1665 0.4039 0.078 Uiso 1 1 calc R U . . .
C120 C 0.8265(15) -0.2520(6) 0.4240(4) 0.074(4) Uani 1 1 d . . . . .
H120 H 0.7589 -0.2668 0.4036 0.089 Uiso 1 1 calc R U . . .
C121 C 0.8547(14) -0.2891(5) 0.4540(5) 0.075(4) Uani 1 1 d D . . . .
C122 C 0.9581(16) -0.2655(7) 0.4834(5) 0.082(4) Uani 1 1 d . . . . .
H122 H 0.9766 -0.2882 0.5049 0.098 Uiso 1 1 calc R U . . .
C123 C 1.0326(14) -0.2106(6) 0.4815(4) 0.066(3) Uani 1 1 d . . . . .
H123 H 1.1047 -0.1982 0.5006 0.079 Uiso 1 1 calc R U . . .
C124 C 0.772(6) -0.3526(14) 0.453(3) 0.095(7) Uani 0.5 1 d D U P F 1
H12A H 0.7374 -0.3682 0.4242 0.115 Uiso 0.5 1 calc R U P F 1
H12B H 0.8260 -0.3828 0.4618 0.115 Uiso 0.5 1 calc R U P F 1
C125 C 0.660(5) -0.346(2) 0.480(2) 0.102(14) Uani 0.5 1 d D U P F 1
H12C H 0.6051 -0.3167 0.4707 0.122 Uiso 0.5 1 calc R U P F 1
H12D H 0.6950 -0.3291 0.5086 0.122 Uiso 0.5 1 calc R U P F 1
C126 C 0.576(4) -0.408(2) 0.4816(19) 0.161(18) Uani 0.5 1 d D U P F 1
H12E H 0.6263 -0.4355 0.4958 0.193 Uiso 0.5 1 calc R U P F 1
H12F H 0.5517 -0.4289 0.4533 0.193 Uiso 0.5 1 calc R U P F 1
C127 C 0.452(4) -0.397(3) 0.5044(17) 0.176(15) Uani 0.5 1 d D U P F 1
H12G H 0.4218 -0.4348 0.5161 0.212 Uiso 0.5 1 calc R U P F 1
H12H H 0.4720 -0.3628 0.5273 0.212 Uiso 0.5 1 calc R U P F 1
C128 C 0.345(5) -0.382(3) 0.4744(19) 0.18(2) Uani 0.5 1 d D U P F 1
H12I H 0.3408 -0.4103 0.4482 0.220 Uiso 0.5 1 calc R U P F 1
H12J H 0.3643 -0.3393 0.4686 0.220 Uiso 0.5 1 calc R U P F 1
C129 C 0.212(5) -0.389(5) 0.494(2) 0.23(3) Uani 0.5 1 d D U P F 1
H12K H 0.2240 -0.4031 0.5206 0.348 Uiso 0.5 1 calc R U P F 1
H12L H 0.1521 -0.4197 0.4758 0.348 Uiso 0.5 1 calc R U P F 1
H12M H 0.1777 -0.3494 0.4974 0.348 Uiso 0.5 1 calc R U P F 1
C224 C 0.777(5) -0.3530(13) 0.456(3) 0.095(7) Uani 0.5 1 d D . P F 2
H22A H 0.7736 -0.3785 0.4283 0.115 Uiso 0.5 1 calc R U P F 2
H22B H 0.8225 -0.3745 0.4754 0.115 Uiso 0.5 1 calc R U P F 2
C225 C 0.640(4) -0.347(2) 0.468(2) 0.102(14) Uani 0.5 1 d D . P F 2
H22C H 0.6007 -0.3189 0.4511 0.122 Uiso 0.5 1 calc R U P F 2
H22D H 0.6443 -0.3270 0.4970 0.122 Uiso 0.5 1 calc R U P F 2
C226 C 0.553(5) -0.409(2) 0.4630(18) 0.161(18) Uani 0.5 1 d D . P F 2
H22E H 0.6078 -0.4421 0.4657 0.193 Uiso 0.5 1 calc R U P F 2
H22F H 0.5101 -0.4168 0.4351 0.193 Uiso 0.5 1 calc R U P F 2
C227 C 0.451(4) -0.411(3) 0.495(2) 0.176(15) Uani 0.5 1 d D . P F 2
H22G H 0.3962 -0.4508 0.4884 0.212 Uiso 0.5 1 calc R U P F 2
H22H H 0.4942 -0.4084 0.5222 0.212 Uiso 0.5 1 calc R U P F 2
C228 C 0.365(6) -0.359(3) 0.495(2) 0.18(2) Uani 0.5 1 d D . P F 2
H22I H 0.3400 -0.3533 0.4665 0.220 Uiso 0.5 1 calc R U P F 2
H22J H 0.4137 -0.3195 0.5087 0.220 Uiso 0.5 1 calc R U P F 2
C229 C 0.242(6) -0.373(5) 0.518(3) 0.23(3) Uani 0.5 1 d D . P F 2
H22K H 0.2444 -0.4116 0.5287 0.348 Uiso 0.5 1 calc R U P F 2
H22L H 0.1657 -0.3757 0.4988 0.348 Uiso 0.5 1 calc R U P F 2
H22M H 0.2374 -0.3392 0.5405 0.348 Uiso 0.5 1 calc R U P F 2
C130 C 1.2346(11) -0.1141(5) 0.4599(4) 0.051(3) Uani 1 1 d . . . . .
C131 C 1.2902(15) -0.1644(7) 0.4390(4) 0.075(4) Uani 1 1 d . . . . .
H131 H 1.2396 -0.1950 0.4199 0.090 Uiso 1 1 calc R U . . .
C132 C 1.4208(16) -0.1680(8) 0.4470(5) 0.096(6) Uani 1 1 d . . . . .
H132 H 1.4588 -0.1991 0.4307 0.115 Uiso 1 1 calc R U . . .
C133 C 1.4991(13) -0.1285(8) 0.4776(5) 0.089(5) Uani 1 1 d D . . . .
C134 C 1.4390(15) -0.0768(8) 0.4981(5) 0.089(5) Uani 1 1 d . . . . .
H134 H 1.4883 -0.0463 0.5177 0.106 Uiso 1 1 calc R U . . .
C135 C 1.3096(11) -0.0721(6) 0.4891(5) 0.063(3) Uani 1 1 d . . . . .
H135 H 1.2717 -0.0390 0.5034 0.076 Uiso 1 1 calc R U . . .
C136 C 1.646(2) -0.132(3) 0.4774(10) 0.127(12) Uani 0.5 1 d D U P G 1
H13A H 1.6660 -0.1520 0.4503 0.152 Uiso 0.5 1 calc R U P G 1
H13B H 1.6912 -0.0890 0.4817 0.152 Uiso 0.5 1 calc R U P G 1
C137 C 1.697(4) -0.167(3) 0.5108(9) 0.21(2) Uani 0.5 1 d D U P G 1
H13C H 1.7908 -0.1668 0.5096 0.246 Uiso 0.5 1 calc R U P G 1
H13D H 1.6575 -0.2103 0.5052 0.246 Uiso 0.5 1 calc R U P G 1
C138 C 1.668(4) -0.1382(15) 0.5546(8) 0.101(8) Uani 0.5 1 d D U P G 1
H13E H 1.5767 -0.1307 0.5547 0.121 Uiso 0.5 1 calc R U P G 1
H13F H 1.7215 -0.0982 0.5628 0.121 Uiso 0.5 1 calc R U P G 1
C139 C 1.696(5) -0.1834(17) 0.5856(9) 0.121(10) Uani 0.5 1 d D U P G 1
H13G H 1.6390 -0.2224 0.5780 0.146 Uiso 0.5 1 calc R U P G 1
H13H H 1.7859 -0.1930 0.5838 0.146 Uiso 0.5 1 calc R U P G 1
C140 C 1.678(7) -0.156(2) 0.6300(9) 0.150(15) Uani 0.5 1 d D U P G 1
H14A H 1.7349 -0.1170 0.6375 0.179 Uiso 0.5 1 calc R U P G 1
H14B H 1.5883 -0.1463 0.6316 0.179 Uiso 0.5 1 calc R U P G 1
C141 C 1.705(8) -0.199(3) 0.6615(12) 0.20(3) Uani 0.5 1 d D U P G 1
H14C H 1.6254 -0.2245 0.6654 0.301 Uiso 0.5 1 calc R U P G 1
H14D H 1.7385 -0.1747 0.6876 0.301 Uiso 0.5 1 calc R U P G 1
H14E H 1.7681 -0.2262 0.6514 0.301 Uiso 0.5 1 calc R U P G 1
C236 C 1.641(2) -0.128(3) 0.4962(13) 0.127(12) Uani 0.5 1 d D . P G 2
H23A H 1.6979 -0.1339 0.4735 0.152 Uiso 0.5 1 calc R U P G 2
H23B H 1.6694 -0.0864 0.5122 0.152 Uiso 0.5 1 calc R U P G 2
C237 C 1.655(5) -0.177(2) 0.5238(17) 0.21(2) Uani 0.5 1 d D . P G 2
H23C H 1.6696 -0.2157 0.5066 0.246 Uiso 0.5 1 calc R U P G 2
H23D H 1.5731 -0.1849 0.5366 0.246 Uiso 0.5 1 calc R U P G 2
C238 C 1.765(3) -0.1601(16) 0.5582(8) 0.101(8) Uani 0.5 1 d D . P G 2
H23E H 1.8485 -0.1588 0.5458 0.121 Uiso 0.5 1 calc R U P G 2
H23F H 1.7583 -0.1185 0.5732 0.121 Uiso 0.5 1 calc R U P G 2
C239 C 1.760(4) -0.2073(16) 0.5885(9) 0.121(10) Uani 0.5 1 d D . P G 2
H23G H 1.7076 -0.2457 0.5754 0.146 Uiso 0.5 1 calc R U P G 2
H23H H 1.8480 -0.2174 0.5946 0.146 Uiso 0.5 1 calc R U P G 2
C240 C 1.704(7) -0.184(2) 0.6289(11) 0.150(15) Uani 0.5 1 d D . P G 2
H24A H 1.6309 -0.1615 0.6229 0.179 Uiso 0.5 1 calc R U P G 2
H24B H 1.7702 -0.1548 0.6461 0.179 Uiso 0.5 1 calc R U P G 2
C241 C 1.659(7) -0.236(3) 0.6535(16) 0.20(3) Uani 0.5 1 d D . P G 2
H24C H 1.5940 -0.2652 0.6367 0.301 Uiso 0.5 1 calc R U P G 2
H24D H 1.6219 -0.2176 0.6783 0.301 Uiso 0.5 1 calc R U P G 2
H24E H 1.7319 -0.2568 0.6611 0.301 Uiso 0.5 1 calc R U P G 2


_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
Se1 C17 1.872(11) . ?
Se1 C14 1.882(12) . ?
Se2 C30 1.871(11) . ?
Se2 C33 1.885(13) . ?
Cl1 C4 1.741(11) . ?
Cl2 C40 1.751(12) . ?
S1 C19 1.721(13) . ?
S1 C16 1.761(11) . ?
S2 C29 1.703(12) . ?
S2 C31 1.760(11) . ?
O1 C9 1.235(13) . ?
O2 C36 1.232(14) . ?
N1 C11 1.145(19) . ?
N2 C12 1.144(16) . ?
N3 C45 1.16(2) . ?
N4 C46 1.14(2) . ?
C1 C6 1.356(15) . ?
C1 C2 1.399(16) . ?
C1 C9 1.501(14) . ?
C2 C3 1.375(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(16) . ?
C5 C6 1.426(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.489(16) . ?
C7 C10 1.362(17) . ?
C7 C8 1.451(13) . ?
C8 C13 1.372(15) . ?
C8 C9 1.462(16) . ?
C10 C11 1.41(2) . ?
C10 C12 1.460(16) . ?
C13 C14 1.393(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.434(16) . ?
C15 C16 1.387(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.345(16) . ?
C17 C18 1.444(15) . ?
C18 C19 1.352(16) . ?
C18 C22 1.485(17) . ?
C19 C20 1.453(15) . ?
C20 C21 1.399(16) . ?
C20 C26 1.411(15) . ?
C21 C23 1.411(15) . ?
C21 C22 1.520(14) . ?
C22 C59 1.497(17) . ?
C22 C47 1.571(16) . ?
C23 C24 1.404(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(15) . ?
C24 C29 1.475(14) . ?
C25 C26 1.382(15) . ?
C25 C27 1.516(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.500(16) . ?
C27 C71 1.506(16) . ?
C27 C83 1.576(16) . ?
C28 C29 1.378(15) . ?
C28 C30 1.438(15) . ?
C30 C31 1.357(15) . ?
C31 C32 1.404(16) . ?
C32 C33 1.422(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.411(16) . ?
C34 C35 1.366(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.428(17) . ?
C35 C43 1.505(14) . ?
C36 C37 1.513(14) . ?
C37 C38 1.378(17) . ?
C37 C42 1.391(19) . ?
C38 C39 1.401(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.37(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.404(19) . ?
C41 C42 1.408(17) . ?
C41 H41 0.9300 . ?
C42 C43 1.465(17) . ?
C43 C44 1.355(19) . ?
C44 C45 1.39(2) . ?
C44 C46 1.447(18) . ?
C47 C48 1.355(16) . ?
C47 C52 1.393(17) . ?
C48 C49 1.36(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.40(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.386(18) . ?
C50 C53B 1.52(2) . ?
C50 C53A 1.525(17) . ?
C51 C52 1.403(18) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53A C54A 1.526(18) . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
C54A C55A 1.510(18) . ?
C54A H54A 0.9700 . ?
C54A H54B 0.9700 . ?
C55A C56A 1.547(19) . ?
C55A H55A 0.9700 . ?
C55A H55B 0.9700 . ?
C56A C57A 1.50(2) . ?
C56A H56A 0.9700 . ?
C56A H56B 0.9700 . ?
C57A C58A 1.51(2) . ?
C57A H57A 0.9700 . ?
C57A H57B 0.9700 . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C53B C54B 1.523(19) . ?
C53B H53C 0.9700 . ?
C53B H53D 0.9700 . ?
C54B C55B 1.515(19) . ?
C54B H54C 0.9700 . ?
C54B H54D 0.9700 . ?
C55B C56B 1.52(2) . ?
C55B H55C 0.9700 . ?
C55B H55D 0.9700 . ?
C56B C57B 1.51(2) . ?
C56B H56C 0.9700 . ?
C56B H56D 0.9700 . ?
C57B C58B 1.53(2) . ?
C57B H57C 0.9700 . ?
C57B H57D 0.9700 . ?
C58B H58D 0.9600 . ?
C58B H58E 0.9600 . ?
C58B H58F 0.9600 . ?
C59 C60 1.361(19) . ?
C59 C64 1.44(2) . ?
C60 C61 1.34(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.40(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.41(3) . ?
C62 C65 1.526(15) . ?
C63 C64 1.37(2) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.549(16) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.521(15) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68B 1.505(19) . ?
C67 C68A 1.513(19) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68A C69A 1.52(2) . ?
C68A H68A 0.9700 . ?
C68A H68B 0.9700 . ?
C69A C70A 1.52(2) . ?
C69A H69A 0.9700 . ?
C69A H69B 0.9700 . ?
C70A H70A 0.9600 . ?
C70A H70B 0.9600 . ?
C70A H70C 0.9600 . ?
C68B C69B 1.53(2) . ?
C68B H68C 0.9700 . ?
C68B H68D 0.9700 . ?
C69B C70B 1.52(2) . ?
C69B H69C 0.9700 . ?
C69B H69D 0.9700 . ?
C70B H70D 0.9600 . ?
C70B H70E 0.9600 . ?
C70B H70F 0.9600 . ?
C71 C72 1.384(16) . ?
C71 C76 1.389(15) . ?
C72 C73 1.349(19) . ?
C72 H72 0.9300 . ?
C73 C74 1.401(19) . ?
C73 H73 0.9300 . ?
C74 C75 1.392(19) . ?
C74 C77B 1.536(19) . ?
C74 C77A 1.546(19) . ?
C75 C76 1.396(17) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77A C78A 1.53(2) . ?
C77A H77A 0.9700 . ?
C77A H77B 0.9700 . ?
C78A C79A 1.50(2) . ?
C78A H78A 0.9700 . ?
C78A H78B 0.9700 . ?
C79A C80A 1.52(2) . ?
C79A H79A 0.9700 . ?
C79A H79B 0.9700 . ?
C80A C81A 1.50(2) . ?
C80A H80A 0.9700 . ?
C80A H80B 0.9700 . ?
C81A C82A 1.54(2) . ?
C81A H81A 0.9700 . ?
C81A H81B 0.9700 . ?
C82A H82A 0.9600 . ?
C82A H82B 0.9600 . ?
C82A H82C 0.9600 . ?
C77B C78B 1.53(2) . ?
C77B H77C 0.9700 . ?
C77B H77D 0.9700 . ?
C78B C79B 1.51(2) . ?
C78B H78C 0.9700 . ?
C78B H78D 0.9700 . ?
C79B C80B 1.52(2) . ?
C79B H79C 0.9700 . ?
C79B H79D 0.9700 . ?
C80B C81B 1.50(2) . ?
C80B H80C 0.9700 . ?
C80B H80D 0.9700 . ?
C81B C82B 1.54(2) . ?
C81B H81C 0.9700 . ?
C81B H81D 0.9700 . ?
C82B H82D 0.9600 . ?
C82B H82E 0.9600 . ?
C82B H82F 0.9600 . ?
C83 C84 1.385(16) . ?
C83 C88 1.396(17) . ?
C84 C85 1.410(18) . ?
C84 H84 0.9300 . ?
C85 C86 1.381(19) . ?
C85 H85 0.9300 . ?
C86 C87 1.424(17) . ?
C86 C89A 1.519(9) . ?
C86 C89B 1.523(11) . ?
C87 C88 1.367(17) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C89A C90A 1.512(10) . ?
C89A H89A 0.9700 . ?
C89A H89B 0.9700 . ?
C90A C91A 1.505(10) . ?
C90A H90A 0.9700 . ?
C90A H90B 0.9700 . ?
C91A C92A 1.528(10) . ?
C91A H91A 0.9700 . ?
C91A H91B 0.9700 . ?
C92A C93A 1.523(10) . ?
C92A H92A 0.9700 . ?
C92A H92B 0.9700 . ?
C93A C94A 1.523(10) . ?
C93A H93A 0.9700 . ?
C93A H93B 0.9700 . ?
C94A H94A 0.9600 . ?
C94A H94B 0.9600 . ?
C94A H94C 0.9600 . ?
C89B C90B 1.522(10) . ?
C89B H89C 0.9700 . ?
C89B H89D 0.9700 . ?
C90B C91B 1.519(11) . ?
C90B H90C 0.9700 . ?
C90B H90D 0.9700 . ?
C91B C92B 1.521(11) . ?
C91B H91C 0.9700 . ?
C91B H91D 0.9700 . ?
C92B C93B 1.520(11) . ?
C92B H92C 0.9700 . ?
C92B H92D 0.9700 . ?
C93B C94B 1.520(11) . ?
C93B H93C 0.9700 . ?
C93B H93D 0.9700 . ?
C94B H94D 0.9600 . ?
C94B H94E 0.9600 . ?
C94B H94F 0.9600 . ?
Se3 C111 1.892(11) . ?
Se3 C108 1.892(12) . ?
Cl3 C97 1.718(15) . ?
S3 C113 1.736(11) . ?
S3 C110 1.758(11) . ?
O3 C101 1.221(14) . ?
N5 C105 1.147(17) . ?
N6 C106 1.148(17) . ?
C95 C96 1.409(17) . ?
C95 C100 1.434(18) . ?
C95 C103 1.495(17) . ?
C96 C97 1.42(2) . ?
C96 H96 0.9300 . ?
C97 C98 1.32(2) . ?
C98 C99 1.373(18) . ?
C98 H98 0.9300 . ?
C99 C100 1.395(18) . ?
C99 H99 0.9300 . ?
C100 C101 1.444(16) . ?
C101 C102 1.486(17) . ?
C102 C107 1.355(15) . ?
C102 C103 1.472(16) . ?
C103 C104 1.327(17) . ?
C104 C106 1.409(17) . ?
C104 C105 1.479(19) . ?
C107 C108 1.436(15) . ?
C107 H107 0.9300 . ?
C108 C109 1.403(15) . ?
C109 C110 1.374(15) . ?
C109 H109 0.9300 . ?
C110 C111 1.386(16) . ?
C111 C112 1.399(15) . ?
C112 C113 1.355(14) . ?
C112 C117 1.555(15) 2_756 ?
C113 C114 1.460(15) . ?
C114 C115 1.375(14) . ?
C114 C116 1.428(15) 2_756 ?
C115 C116 1.357(14) . ?
C115 H115 0.9300 . ?
C116 C114 1.428(15) 2_756 ?
C116 C117 1.535(14) . ?
C117 C118 1.496(16) . ?
C117 C112 1.555(15) 2_756 ?
C117 C130 1.576(16) . ?
C118 C119 1.391(18) . ?
C118 C123 1.394(17) . ?
C119 C120 1.424(17) . ?
C119 H119 0.9300 . ?
C120 C121 1.38(2) . ?
C120 H120 0.9300 . ?
C121 C122 1.39(2) . ?
C121 C224 1.526(19) . ?
C121 C124 1.531(19) . ?
C122 C123 1.353(19) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C124 C125 1.51(2) . ?
C124 H12A 0.9700 . ?
C124 H12B 0.9700 . ?
C125 C126 1.517(19) . ?
C125 H12C 0.9700 . ?
C125 H12D 0.9700 . ?
C126 C127 1.538(19) . ?
C126 H12E 0.9700 . ?
C126 H12F 0.9700 . ?
C127 C128 1.52(2) . ?
C127 H12G 0.9700 . ?
C127 H12H 0.9700 . ?
C128 C129 1.54(2) . ?
C128 H12I 0.9700 . ?
C128 H12J 0.9700 . ?
C129 H12K 0.9600 . ?
C129 H12L 0.9600 . ?
C129 H12M 0.9600 . ?
C224 C225 1.51(2) . ?
C224 H22A 0.9700 . ?
C224 H22B 0.9700 . ?
C225 C226 1.514(19) . ?
C225 H22C 0.9700 . ?
C225 H22D 0.9700 . ?
C226 C227 1.515(19) . ?
C226 H22E 0.9700 . ?
C226 H22F 0.9700 . ?
C227 C228 1.50(2) . ?
C227 H22G 0.9700 . ?
C227 H22H 0.9700 . ?
C228 C229 1.53(2) . ?
C228 H22I 0.9700 . ?
C228 H22J 0.9700 . ?
C229 H22K 0.9600 . ?
C229 H22L 0.9600 . ?
C229 H22M 0.9600 . ?
C130 C135 1.357(17) . ?
C130 C131 1.393(16) . ?
C131 C132 1.37(2) . ?
C131 H131 0.9300 . ?
C132 C133 1.37(2) . ?
C132 H132 0.9300 . ?
C133 C134 1.44(2) . ?
C133 C136 1.527(19) . ?
C133 C236 1.547(19) . ?
C134 C135 1.367(18) . ?
C134 H134 0.9300 . ?
C135 H135 0.9300 . ?
C136 C137 1.508(19) . ?
C136 H13A 0.9700 . ?
C136 H13B 0.9700 . ?
C137 C138 1.53(2) . ?
C137 H13C 0.9700 . ?
C137 H13D 0.9700 . ?
C138 C139 1.533(19) . ?
C138 H13E 0.9700 . ?
C138 H13F 0.9700 . ?
C139 C140 1.509(19) . ?
C139 H13G 0.9700 . ?
C139 H13H 0.9700 . ?
C140 C141 1.51(2) . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C141 H14C 0.9600 . ?
C141 H14D 0.9600 . ?
C141 H14E 0.9600 . ?
C236 C237 1.50(2) . ?
C236 H23A 0.9700 . ?
C236 H23B 0.9700 . ?
C237 C238 1.52(2) . ?
C237 H23C 0.9700 . ?
C237 H23D 0.9700 . ?
C238 C239 1.510(18) . ?
C238 H23E 0.9700 . ?
C238 H23F 0.9700 . ?
C239 C240 1.504(19) . ?
C239 H23G 0.9700 . ?
C239 H23H 0.9700 . ?
C240 C241 1.50(2) . ?
C240 H24A 0.9700 . ?
C240 H24B 0.9700 . ?
C241 H24C 0.9600 . ?
C241 H24D 0.9600 . ?
C241 H24E 0.9600 . ?

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
C17 Se1 C14 86.9(5) . . ?
C30 Se2 C33 86.3(5) . . ?
C19 S1 C16 87.6(5) . . ?
C29 S2 C31 88.4(5) . . ?
C6 C1 C2 123.6(10) . . ?
C6 C1 C9 109.9(10) . . ?
C2 C1 C9 126.5(10) . . ?
C3 C2 C1 117.7(11) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 119.2(12) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 124.3(10) . . ?
C3 C4 Cl1 119.1(10) . . ?
C5 C4 Cl1 116.2(9) . . ?
C4 C5 C6 115.7(11) . . ?
C4 C5 H5 122.1 . . ?
C6 C5 H5 122.1 . . ?
C1 C6 C5 119.3(11) . . ?
C1 C6 C7 109.0(9) . . ?
C5 C6 C7 131.6(10) . . ?
C10 C7 C8 128.3(11) . . ?
C10 C7 C6 124.4(10) . . ?
C8 C7 C6 107.4(10) . . ?
C13 C8 C7 127.0(11) . . ?
C13 C8 C9 125.3(9) . . ?
C7 C8 C9 107.8(9) . . ?
O1 C9 C8 128.2(10) . . ?
O1 C9 C1 125.9(11) . . ?
C8 C9 C1 105.9(9) . . ?
C7 C10 C11 125.1(11) . . ?
C7 C10 C12 123.1(12) . . ?
C11 C10 C12 111.8(12) . . ?
N1 C11 C10 177(2) . . ?
N2 C12 C10 175.6(18) . . ?
C8 C13 C14 133.3(12) . . ?
C8 C13 H13 113.4 . . ?
C14 C13 H13 113.4 . . ?
C13 C14 C15 118.6(11) . . ?
C13 C14 Se1 131.4(10) . . ?
C15 C14 Se1 109.9(8) . . ?
C16 C15 C14 113.9(11) . . ?
C16 C15 H15 123.0 . . ?
C14 C15 H15 123.0 . . ?
C17 C16 C15 116.9(11) . . ?
C17 C16 S1 114.0(8) . . ?
C15 C16 S1 129.0(10) . . ?
C16 C17 C18 112.1(10) . . ?
C16 C17 Se1 112.2(8) . . ?
C18 C17 Se1 135.3(9) . . ?
C19 C18 C17 109.9(11) . . ?
C19 C18 C22 112.8(10) . . ?
C17 C18 C22 137.3(11) . . ?
C18 C19 C20 109.8(11) . . ?
C18 C19 S1 116.5(9) . . ?
C20 C19 S1 133.2(9) . . ?
C21 C20 C26 122.3(10) . . ?
C21 C20 C19 105.3(9) . . ?
C26 C20 C19 132.3(11) . . ?
C20 C21 C23 120.0(10) . . ?
C20 C21 C22 112.5(9) . . ?
C23 C21 C22 127.5(11) . . ?
C18 C22 C59 116.4(10) . . ?
C18 C22 C21 98.8(9) . . ?
C59 C22 C21 111.2(9) . . ?
C18 C22 C47 108.8(10) . . ?
C59 C22 C47 109.6(10) . . ?
C21 C22 C47 111.7(9) . . ?
C24 C23 C21 116.6(11) . . ?
C24 C23 H23 121.7 . . ?
C21 C23 H23 121.7 . . ?
C25 C24 C23 123.0(10) . . ?
C25 C24 C29 106.8(9) . . ?
C23 C24 C29 130.1(11) . . ?
C26 C25 C24 120.3(10) . . ?
C26 C25 C27 127.7(11) . . ?
C24 C25 C27 111.9(9) . . ?
C25 C26 C20 117.6(11) . . ?
C25 C26 H26 121.2 . . ?
C20 C26 H26 121.2 . . ?
C28 C27 C71 113.3(9) . . ?
C28 C27 C25 100.4(9) . . ?
C71 C27 C25 112.3(10) . . ?
C28 C27 C83 107.0(10) . . ?
C71 C27 C83 111.6(9) . . ?
C25 C27 C83 111.6(9) . . ?
C29 C28 C30 108.7(10) . . ?
C29 C28 C27 112.1(10) . . ?
C30 C28 C27 139.1(10) . . ?
C28 C29 C24 108.6(10) . . ?
C28 C29 S2 116.7(8) . . ?
C24 C29 S2 134.6(9) . . ?
C31 C30 C28 113.1(10) . . ?
C31 C30 Se2 112.6(8) . . ?
C28 C30 Se2 134.0(9) . . ?
C30 C31 C32 116.6(10) . . ?
C30 C31 S2 113.1(8) . . ?
C32 C31 S2 130.1(10) . . ?
C31 C32 C33 113.0(12) . . ?
C31 C32 H32 123.5 . . ?
C33 C32 H32 123.5 . . ?
C34 C33 C32 116.8(11) . . ?
C34 C33 Se2 131.6(9) . . ?
C32 C33 Se2 111.5(9) . . ?
C35 C34 C33 130.4(12) . . ?
C35 C34 H34 114.8 . . ?
C33 C34 H34 114.8 . . ?
C34 C35 C36 128.2(11) . . ?
C34 C35 C43 124.7(12) . . ?
C36 C35 C43 107.0(10) . . ?
O2 C36 C35 129.2(11) . . ?
O2 C36 C37 122.8(12) . . ?
C35 C36 C37 108.0(10) . . ?
C38 C37 C42 123.1(11) . . ?
C38 C37 C36 128.8(11) . . ?
C42 C37 C36 108.1(11) . . ?
C37 C38 C39 117.9(13) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
C40 C39 C38 118.8(14) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 124.9(12) . . ?
C39 C40 Cl2 119.1(11) . . ?
C41 C40 Cl2 115.9(12) . . ?
C40 C41 C42 115.2(14) . . ?
C40 C41 H41 122.4 . . ?
C42 C41 H41 122.4 . . ?
C37 C42 C41 120.1(13) . . ?
C37 C42 C43 109.8(11) . . ?
C41 C42 C43 129.8(14) . . ?
C44 C43 C42 128.0(11) . . ?
C44 C43 C35 125.1(11) . . ?
C42 C43 C35 106.9(11) . . ?
C43 C44 C45 127.6(11) . . ?
C43 C44 C46 119.3(14) . . ?
C45 C44 C46 113.1(15) . . ?
N3 C45 C44 179(2) . . ?
N4 C46 C44 178(3) . . ?
C48 C47 C52 117.6(12) . . ?
C48 C47 C22 121.7(11) . . ?
C52 C47 C22 120.6(10) . . ?
C47 C48 C49 123.0(13) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C48 C49 C50 121.2(12) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 116.4(12) . . ?
C51 C50 C53B 120(3) . . ?
C49 C50 C53B 123(3) . . ?
C51 C50 C53A 122(2) . . ?
C49 C50 C53A 121(2) . . ?
C50 C51 C52 121.5(13) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C47 C52 C51 120.3(12) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C50 C53A C54A 110.2(16) . . ?
C50 C53A H53A 109.6 . . ?
C54A C53A H53A 109.6 . . ?
C50 C53A H53B 109.6 . . ?
C54A C53A H53B 109.6 . . ?
H53A C53A H53B 108.1 . . ?
C55A C54A C53A 112.7(16) . . ?
C55A C54A H54A 109.1 . . ?
C53A C54A H54A 109.1 . . ?
C55A C54A H54B 109.1 . . ?
C53A C54A H54B 109.1 . . ?
H54A C54A H54B 107.8 . . ?
C54A C55A C56A 109.2(17) . . ?
C54A C55A H55A 109.8 . . ?
C56A C55A H55A 109.8 . . ?
C54A C55A H55B 109.8 . . ?
C56A C55A H55B 109.8 . . ?
H55A C55A H55B 108.3 . . ?
C57A C56A C55A 112(2) . . ?
C57A C56A H56A 109.3 . . ?
C55A C56A H56A 109.3 . . ?
C57A C56A H56B 109.3 . . ?
C55A C56A H56B 109.3 . . ?
H56A C56A H56B 107.9 . . ?
C56A C57A C58A 112(2) . . ?
C56A C57A H57A 109.1 . . ?
C58A C57A H57A 109.1 . . ?
C56A C57A H57B 109.1 . . ?
C58A C57A H57B 109.1 . . ?
H57A C57A H57B 107.8 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C50 C53B C54B 112.6(18) . . ?
C50 C53B H53C 109.1 . . ?
C54B C53B H53C 109.1 . . ?
C50 C53B H53D 109.1 . . ?
C54B C53B H53D 109.1 . . ?
H53C C53B H53D 107.8 . . ?
C55B C54B C53B 112.7(19) . . ?
C55B C54B H54C 109.1 . . ?
C53B C54B H54C 109.1 . . ?
C55B C54B H54D 109.1 . . ?
C53B C54B H54D 109.1 . . ?
H54C C54B H54D 107.8 . . ?
C54B C55B C56B 113(2) . . ?
C54B C55B H55C 109.1 . . ?
C56B C55B H55C 109.1 . . ?
C54B C55B H55D 109.1 . . ?
C56B C55B H55D 109.1 . . ?
H55C C55B H55D 107.8 . . ?
C57B C56B C55B 113(2) . . ?
C57B C56B H56C 108.9 . . ?
C55B C56B H56C 108.9 . . ?
C57B C56B H56D 108.9 . . ?
C55B C56B H56D 108.9 . . ?
H56C C56B H56D 107.7 . . ?
C56B C57B C58B 111(2) . . ?
C56B C57B H57C 109.4 . . ?
C58B C57B H57C 109.4 . . ?
C56B C57B H57D 109.4 . . ?
C58B C57B H57D 109.4 . . ?
H57C C57B H57D 108.0 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C60 C59 C64 114.7(14) . . ?
C60 C59 C22 125.4(13) . . ?
C64 C59 C22 119.9(13) . . ?
C61 C60 C59 126.7(17) . . ?
C61 C60 H60 116.6 . . ?
C59 C60 H60 116.6 . . ?
C60 C61 C62 119.8(18) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C63 115.8(14) . . ?
C61 C62 C65 121(2) . . ?
C63 C62 C65 123(2) . . ?
C64 C63 C62 123.1(17) . . ?
C64 C63 H63 118.4 . . ?
C62 C63 H63 118.4 . . ?
C63 C64 C59 119.7(17) . . ?
C63 C64 H64 120.1 . . ?
C59 C64 H64 120.1 . . ?
C62 C65 C66 109.4(11) . . ?
C62 C65 H65A 109.8 . . ?
C66 C65 H65A 109.8 . . ?
C62 C65 H65B 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
C67 C66 C65 111.5(13) . . ?
C67 C66 H66A 109.3 . . ?
C65 C66 H66A 109.3 . . ?
C67 C66 H66B 109.3 . . ?
C65 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?
C68B C67 C66 113.2(18) . . ?
C68A C67 C66 112.6(17) . . ?
C68A C67 H67A 109.1 . . ?
C66 C67 H67A 109.1 . . ?
C68A C67 H67B 109.1 . . ?
C66 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68A C69A 112.6(19) . . ?
C67 C68A H68A 109.1 . . ?
C69A C68A H68A 109.1 . . ?
C67 C68A H68B 109.1 . . ?
C69A C68A H68B 109.1 . . ?
H68A C68A H68B 107.8 . . ?
C68A C69A C70A 112(2) . . ?
C68A C69A H69A 109.2 . . ?
C70A C69A H69A 109.2 . . ?
C68A C69A H69B 109.2 . . ?
C70A C69A H69B 109.2 . . ?
H69A C69A H69B 107.9 . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C67 C68B C69B 112(2) . . ?
C67 C68B H68C 109.2 . . ?
C69B C68B H68C 109.2 . . ?
C67 C68B H68D 109.2 . . ?
C69B C68B H68D 109.2 . . ?
H68C C68B H68D 107.9 . . ?
C70B C69B C68B 111(2) . . ?
C70B C69B H69C 109.5 . . ?
C68B C69B H69C 109.5 . . ?
C70B C69B H69D 109.5 . . ?
C68B C69B H69D 109.5 . . ?
H69C C69B H69D 108.1 . . ?
C69B C70B H70D 109.5 . . ?
C69B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C69B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C72 C71 C76 116.1(12) . . ?
C72 C71 C27 123.5(10) . . ?
C76 C71 C27 120.2(11) . . ?
C73 C72 C71 122.0(13) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C72 C73 C74 123.9(14) . . ?
C72 C73 H73 118.0 . . ?
C74 C73 H73 118.0 . . ?
C75 C74 C73 114.1(12) . . ?
C75 C74 C77B 112(3) . . ?
C73 C74 C77B 134(4) . . ?
C75 C74 C77A 126(4) . . ?
C73 C74 C77A 120(3) . . ?
C74 C75 C76 122.3(12) . . ?
C74 C75 H75 118.8 . . ?
C76 C75 H75 118.8 . . ?
C71 C76 C75 121.5(12) . . ?
C71 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C78A C77A C74 110.5(18) . . ?
C78A C77A H77A 109.5 . . ?
C74 C77A H77A 109.5 . . ?
C78A C77A H77B 109.5 . . ?
C74 C77A H77B 109.5 . . ?
H77A C77A H77B 108.1 . . ?
C79A C78A C77A 115(2) . . ?
C79A C78A H78A 108.5 . . ?
C77A C78A H78A 108.5 . . ?
C79A C78A H78B 108.5 . . ?
C77A C78A H78B 108.5 . . ?
H78A C78A H78B 107.5 . . ?
C78A C79A C80A 114(2) . . ?
C78A C79A H79A 108.8 . . ?
C80A C79A H79A 108.8 . . ?
C78A C79A H79B 108.8 . . ?
C80A C79A H79B 108.8 . . ?
H79A C79A H79B 107.7 . . ?
C81A C80A C79A 115(2) . . ?
C81A C80A H80A 108.6 . . ?
C79A C80A H80A 108.6 . . ?
C81A C80A H80B 108.6 . . ?
C79A C80A H80B 108.6 . . ?
H80A C80A H80B 107.6 . . ?
C80A C81A C82A 112(2) . . ?
C80A C81A H81A 109.1 . . ?
C82A C81A H81A 109.1 . . ?
C80A C81A H81B 109.1 . . ?
C82A C81A H81B 109.1 . . ?
H81A C81A H81B 107.9 . . ?
C81A C82A H82A 109.5 . . ?
C81A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C81A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C78B C77B C74 111.2(18) . . ?
C78B C77B H77C 109.4 . . ?
C74 C77B H77C 109.4 . . ?
C78B C77B H77D 109.4 . . ?
C74 C77B H77D 109.4 . . ?
H77C C77B H77D 108.0 . . ?
C79B C78B C77B 113(2) . . ?
C79B C78B H78C 108.9 . . ?
C77B C78B H78C 108.9 . . ?
C79B C78B H78D 108.9 . . ?
C77B C78B H78D 108.9 . . ?
H78C C78B H78D 107.7 . . ?
C78B C79B C80B 114(2) . . ?
C78B C79B H79C 108.7 . . ?
C80B C79B H79C 108.7 . . ?
C78B C79B H79D 108.7 . . ?
C80B C79B H79D 108.7 . . ?
H79C C79B H79D 107.6 . . ?
C81B C80B C79B 115(2) . . ?
C81B C80B H80C 108.6 . . ?
C79B C80B H80C 108.6 . . ?
C81B C80B H80D 108.6 . . ?
C79B C80B H80D 108.6 . . ?
H80C C80B H80D 107.6 . . ?
C80B C81B C82B 113(2) . . ?
C80B C81B H81C 109.1 . . ?
C82B C81B H81C 109.1 . . ?
C80B C81B H81D 109.1 . . ?
C82B C81B H81D 109.1 . . ?
H81C C81B H81D 107.8 . . ?
C81B C82B H82D 109.5 . . ?
C81B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C81B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C84 C83 C88 117.2(12) . . ?
C84 C83 C27 120.6(10) . . ?
C88 C83 C27 121.9(10) . . ?
C83 C84 C85 120.3(13) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C86 C85 C84 122.6(12) . . ?
C86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C85 C86 C87 116.2(10) . . ?
C85 C86 C89A 122.9(12) . . ?
C87 C86 C89A 120.9(12) . . ?
C85 C86 C89B 132(4) . . ?
C87 C86 C89B 104(5) . . ?
C88 C87 C86 120.8(11) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C87 C88 C83 122.8(12) . . ?
C87 C88 H88 118.6 . . ?
C83 C88 H88 118.6 . . ?
C90A C89A C86 113.9(12) . . ?
C90A C89A H89A 108.8 . . ?
C86 C89A H89A 108.8 . . ?
C90A C89A H89B 108.8 . . ?
C86 C89A H89B 108.8 . . ?
H89A C89A H89B 107.7 . . ?
C91A C90A C89A 114.9(13) . . ?
C91A C90A H90A 108.6 . . ?
C89A C90A H90A 108.6 . . ?
C91A C90A H90B 108.6 . . ?
C89A C90A H90B 108.6 . . ?
H90A C90A H90B 107.5 . . ?
C90A C91A C92A 114.8(13) . . ?
C90A C91A H91A 108.6 . . ?
C92A C91A H91A 108.6 . . ?
C90A C91A H91B 108.6 . . ?
C92A C91A H91B 108.6 . . ?
H91A C91A H91B 107.5 . . ?
C93A C92A C91A 112.4(14) . . ?
C93A C92A H92A 109.1 . . ?
C91A C92A H92A 109.1 . . ?
C93A C92A H92B 109.1 . . ?
C91A C92A H92B 109.1 . . ?
H92A C92A H92B 107.8 . . ?
C94A C93A C92A 116.6(15) . . ?
C94A C93A H93A 108.2 . . ?
C92A C93A H93A 108.2 . . ?
C94A C93A H93B 108.2 . . ?
C92A C93A H93B 108.1 . . ?
H93A C93A H93B 107.3 . . ?
C93A C94A H94A 109.5 . . ?
C93A C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
C93A C94A H94C 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C90B C89B C86 111.4(16) . . ?
C90B C89B H89C 109.3 . . ?
C86 C89B H89C 109.3 . . ?
C90B C89B H89D 109.4 . . ?
C86 C89B H89D 109.4 . . ?
H89C C89B H89D 108.0 . . ?
C91B C90B C89B 111.4(16) . . ?
C91B C90B H90C 109.4 . . ?
C89B C90B H90C 109.4 . . ?
C91B C90B H90D 109.3 . . ?
C89B C90B H90D 109.3 . . ?
H90C C90B H90D 108.0 . . ?
C90B C91B C92B 112.3(16) . . ?
C90B C91B H91C 109.2 . . ?
C92B C91B H91C 109.2 . . ?
C90B C91B H91D 109.1 . . ?
C92B C91B H91D 109.0 . . ?
H91C C91B H91D 107.9 . . ?
C91B C92B C93B 111.6(16) . . ?
C91B C92B H92C 109.4 . . ?
C93B C92B H92C 109.4 . . ?
C91B C92B H92D 109.2 . . ?
C93B C92B H92D 109.1 . . ?
H92C C92B H92D 108.0 . . ?
C94B C93B C92B 112.4(16) . . ?
C94B C93B H93C 109.1 . . ?
C92B C93B H93C 109.0 . . ?
C94B C93B H93D 109.2 . . ?
C92B C93B H93D 109.3 . . ?
H93C C93B H93D 107.9 . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93B C94B H94F 109.4 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C111 Se3 C108 86.5(5) . . ?
C113 S3 C110 89.2(5) . . ?
C96 C95 C100 116.8(13) . . ?
C96 C95 C103 134.5(13) . . ?
C100 C95 C103 108.7(10) . . ?
C95 C96 C97 119.2(15) . . ?
C95 C96 H96 120.4 . . ?
C97 C96 H96 120.4 . . ?
C98 C97 C96 121.7(14) . . ?
C98 C97 Cl3 122.1(13) . . ?
C96 C97 Cl3 116.3(14) . . ?
C97 C98 C99 122.2(15) . . ?
C97 C98 H98 118.9 . . ?
C99 C98 H98 118.9 . . ?
C98 C99 C100 118.5(15) . . ?
C98 C99 H99 120.8 . . ?
C100 C99 H99 120.8 . . ?
C99 C100 C95 121.7(12) . . ?
C99 C100 C101 129.9(13) . . ?
C95 C100 C101 108.3(11) . . ?
O3 C101 C100 126.2(12) . . ?
O3 C101 C102 124.4(11) . . ?
C100 C101 C102 109.3(11) . . ?
C107 C102 C103 126.4(11) . . ?
C107 C102 C101 127.0(11) . . ?
C103 C102 C101 106.5(9) . . ?
C104 C103 C102 130.1(11) . . ?
C104 C103 C95 122.7(11) . . ?
C102 C103 C95 107.1(10) . . ?
C103 C104 C106 124.9(12) . . ?
C103 C104 C105 122.0(11) . . ?
C106 C104 C105 113.0(12) . . ?
N5 C105 C104 177.0(15) . . ?
N6 C106 C104 178.1(18) . . ?
C102 C107 C108 132.4(12) . . ?
C102 C107 H107 113.8 . . ?
C108 C107 H107 113.8 . . ?
C109 C108 C107 118.0(11) . . ?
C109 C108 Se3 111.7(8) . . ?
C107 C108 Se3 130.3(9) . . ?
C110 C109 C108 113.5(11) . . ?
C110 C109 H109 123.2 . . ?
C108 C109 H109 123.2 . . ?
C109 C110 C111 118.3(10) . . ?
C109 C110 S3 130.3(9) . . ?
C111 C110 S3 111.2(8) . . ?
C110 C111 C112 113.7(10) . . ?
C110 C111 Se3 109.9(8) . . ?
C112 C111 Se3 136.2(9) . . ?
C113 C112 C111 111.5(10) . . ?
C113 C112 C117 110.9(9) . 2_756 ?
C111 C112 C117 137.5(9) . 2_756 ?
C112 C113 C114 111.8(10) . . ?
C112 C113 S3 114.4(8) . . ?
C114 C113 S3 133.6(8) . . ?
C115 C114 C116 122.6(10) . 2_756 ?
C115 C114 C113 131.8(11) . . ?
C116 C114 C113 105.6(9) 2_756 . ?
C116 C115 C114 119.2(10) . . ?
C116 C115 H115 120.4 . . ?
C114 C115 H115 120.4 . . ?
C115 C116 C114 118.2(9) . 2_756 ?
C115 C116 C117 129.7(9) . . ?
C114 C116 C117 112.1(9) 2_756 . ?
C118 C117 C116 112.8(9) . . ?
C118 C117 C112 114.5(9) . 2_756 ?
C116 C117 C112 99.0(8) . 2_756 ?
C118 C117 C130 111.8(9) . . ?
C116 C117 C130 110.3(9) . . ?
C112 C117 C130 107.6(9) 2_756 . ?
C119 C118 C123 118.1(11) . . ?
C119 C118 C117 119.8(11) . . ?
C123 C118 C117 122.1(11) . . ?
C118 C119 C120 118.5(13) . . ?
C118 C119 H119 120.7 . . ?
C120 C119 H119 120.7 . . ?
C121 C120 C119 122.4(14) . . ?
C121 C120 H120 118.8 . . ?
C119 C120 H120 118.8 . . ?
C120 C121 C122 116.7(11) . . ?
C120 C121 C224 123(4) . . ?
C122 C121 C224 121(4) . . ?
C120 C121 C124 119(5) . . ?
C122 C121 C124 125(5) . . ?
C123 C122 C121 122.0(14) . . ?
C123 C122 H122 119.0 . . ?
C121 C122 H122 119.0 . . ?
C122 C123 C118 122.0(14) . . ?
C122 C123 H123 119.0 . . ?
C118 C123 H123 119.0 . . ?
C125 C124 C121 110.8(19) . . ?
C125 C124 H12A 109.5 . . ?
C121 C124 H12A 109.5 . . ?
C125 C124 H12B 109.5 . . ?
C121 C124 H12B 109.5 . . ?
H12A C124 H12B 108.1 . . ?
C124 C125 C126 113.5(19) . . ?
C124 C125 H12C 108.9 . . ?
C126 C125 H12C 108.9 . . ?
C124 C125 H12D 108.9 . . ?
C126 C125 H12D 108.9 . . ?
H12C C125 H12D 107.7 . . ?
C125 C126 C127 111.0(19) . . ?
C125 C126 H12E 109.4 . . ?
C127 C126 H12E 109.4 . . ?
C125 C126 H12F 109.4 . . ?
C127 C126 H12F 109.4 . . ?
H12E C126 H12F 108.0 . . ?
C128 C127 C126 110(2) . . ?
C128 C127 H12G 109.6 . . ?
C126 C127 H12G 109.6 . . ?
C128 C127 H12H 109.6 . . ?
C126 C127 H12H 109.6 . . ?
H12G C127 H12H 108.1 . . ?
C127 C128 C129 110(2) . . ?
C127 C128 H12I 109.7 . . ?
C129 C128 H12I 109.7 . . ?
C127 C128 H12J 109.7 . . ?
C129 C128 H12J 109.7 . . ?
H12I C128 H12J 108.2 . . ?
C128 C129 H12K 109.5 . . ?
C128 C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
C128 C129 H12M 109.5 . . ?
H12K C129 H12M 109.5 . . ?
H12L C129 H12M 109.5 . . ?
C225 C224 C121 111.9(19) . . ?
C225 C224 H22A 109.2 . . ?
C121 C224 H22A 109.2 . . ?
C225 C224 H22B 109.2 . . ?
C121 C224 H22B 109.2 . . ?
H22A C224 H22B 107.9 . . ?
C224 C225 C226 113(2) . . ?
C224 C225 H22C 108.9 . . ?
C226 C225 H22C 108.9 . . ?
C224 C225 H22D 108.9 . . ?
C226 C225 H22D 108.9 . . ?
H22C C225 H22D 107.7 . . ?
C225 C226 C227 114(2) . . ?
C225 C226 H22E 108.8 . . ?
C227 C226 H22E 108.8 . . ?
C225 C226 H22F 108.8 . . ?
C227 C226 H22F 108.8 . . ?
H22E C226 H22F 107.7 . . ?
C228 C227 C226 114(2) . . ?
C228 C227 H22G 108.8 . . ?
C226 C227 H22G 108.8 . . ?
C228 C227 H22H 108.8 . . ?
C226 C227 H22H 108.8 . . ?
H22G C227 H22H 107.7 . . ?
C227 C228 C229 111(2) . . ?
C227 C228 H22I 109.3 . . ?
C229 C228 H22I 109.3 . . ?
C227 C228 H22J 109.3 . . ?
C229 C228 H22J 109.3 . . ?
H22I C228 H22J 108.0 . . ?
C228 C229 H22K 109.5 . . ?
C228 C229 H22L 109.5 . . ?
H22K C229 H22L 109.5 . . ?
C228 C229 H22M 109.5 . . ?
H22K C229 H22M 109.5 . . ?
H22L C229 H22M 109.5 . . ?
C135 C130 C131 119.2(12) . . ?
C135 C130 C117 122.3(9) . . ?
C131 C130 C117 118.4(11) . . ?
C132 C131 C130 118.7(14) . . ?
C132 C131 H131 120.6 . . ?
C130 C131 H131 120.6 . . ?
C131 C132 C133 124.1(13) . . ?
C131 C132 H132 118.0 . . ?
C133 C132 H132 118.0 . . ?
C132 C133 C134 115.3(12) . . ?
C132 C133 C136 117(2) . . ?
C134 C133 C136 125(3) . . ?
C132 C133 C236 134(2) . . ?
C134 C133 C236 111(2) . . ?
C135 C134 C133 120.3(15) . . ?
C135 C134 H134 119.9 . . ?
C133 C134 H134 119.9 . . ?
C130 C135 C134 122.1(13) . . ?
C130 C135 H135 119.0 . . ?
C134 C135 H135 119.0 . . ?
C137 C136 C133 112.4(19) . . ?
C137 C136 H13A 109.1 . . ?
C133 C136 H13A 109.1 . . ?
C137 C136 H13B 109.1 . . ?
C133 C136 H13B 109.1 . . ?
H13A C136 H13B 107.8 . . ?
C136 C137 C138 112.4(19) . . ?
C136 C137 H13C 109.1 . . ?
C138 C137 H13C 109.1 . . ?
C136 C137 H13D 109.1 . . ?
C138 C137 H13D 109.1 . . ?
H13C C137 H13D 107.9 . . ?
C137 C138 C139 109.5(17) . . ?
C137 C138 H13E 109.8 . . ?
C139 C138 H13E 109.8 . . ?
C137 C138 H13F 109.8 . . ?
C139 C138 H13F 109.8 . . ?
H13E C138 H13F 108.2 . . ?
C140 C139 C138 112.2(18) . . ?
C140 C139 H13G 109.2 . . ?
C138 C139 H13G 109.2 . . ?
C140 C139 H13H 109.2 . . ?
C138 C139 H13H 109.2 . . ?
H13G C139 H13H 107.9 . . ?
C141 C140 C139 114(2) . . ?
C141 C140 H14A 108.8 . . ?
C139 C140 H14A 108.8 . . ?
C141 C140 H14B 108.8 . . ?
C139 C140 H14B 108.8 . . ?
H14A C140 H14B 107.7 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
H14C C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C237 C236 C133 112.8(19) . . ?
C237 C236 H23A 109.0 . . ?
C133 C236 H23A 109.0 . . ?
C237 C236 H23B 109.0 . . ?
C133 C236 H23B 109.0 . . ?
H23A C236 H23B 107.8 . . ?
C236 C237 C238 114(2) . . ?
C236 C237 H23C 108.6 . . ?
C238 C237 H23C 108.6 . . ?
C236 C237 H23D 108.6 . . ?
C238 C237 H23D 108.6 . . ?
H23C C237 H23D 107.6 . . ?
C239 C238 C237 111.3(19) . . ?
C239 C238 H23E 109.4 . . ?
C237 C238 H23E 109.4 . . ?
C239 C238 H23F 109.4 . . ?
C237 C238 H23F 109.4 . . ?
H23E C238 H23F 108.0 . . ?
C240 C239 C238 113.4(18) . . ?
C240 C239 H23G 108.9 . . ?
C238 C239 H23G 108.9 . . ?
C240 C239 H23H 108.9 . . ?
C238 C239 H23H 108.9 . . ?
H23G C239 H23H 107.7 . . ?
C239 C240 C241 114(2) . . ?
C239 C240 H24A 108.7 . . ?
C241 C240 H24A 108.7 . . ?
C239 C240 H24B 108.7 . . ?
C241 C240 H24B 108.7 . . ?
H24A C240 H24B 107.6 . . ?
C240 C241 H24C 109.5 . . ?
C240 C241 H24D 109.5 . . ?
H24C C241 H24D 109.5 . . ?
C240 C241 H24E 109.5 . . ?
H24C C241 H24E 109.5 . . ?
H24D C241 H24E 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 -1.8(17) . . . . ?
C9 C1 C2 C3 176.8(11) . . . . ?
C1 C2 C3 C4 3.2(17) . . . . ?
C2 C3 C4 C5 -3.7(18) . . . . ?
C2 C3 C4 Cl1 -176.5(9) . . . . ?
C3 C4 C5 C6 2.4(17) . . . . ?
Cl1 C4 C5 C6 175.4(8) . . . . ?
C2 C1 C6 C5 0.6(17) . . . . ?
C9 C1 C6 C5 -178.2(9) . . . . ?
C2 C1 C6 C7 177.7(10) . . . . ?
C9 C1 C6 C7 -1.1(12) . . . . ?
C4 C5 C6 C1 -0.8(15) . . . . ?
C4 C5 C6 C7 -177.2(11) . . . . ?
C1 C6 C7 C10 -178.5(11) . . . . ?
C5 C6 C7 C10 -1.8(19) . . . . ?
C1 C6 C7 C8 0.7(12) . . . . ?
C5 C6 C7 C8 177.4(11) . . . . ?
C10 C7 C8 C13 -1(2) . . . . ?
C6 C7 C8 C13 179.8(10) . . . . ?
C10 C7 C8 C9 179.1(12) . . . . ?
C6 C7 C8 C9 0.0(12) . . . . ?
C13 C8 C9 O1 1.1(19) . . . . ?
C7 C8 C9 O1 -179.0(11) . . . . ?
C13 C8 C9 C1 179.6(10) . . . . ?
C7 C8 C9 C1 -0.6(11) . . . . ?
C6 C1 C9 O1 179.5(11) . . . . ?
C2 C1 C9 O1 0.8(19) . . . . ?
C6 C1 C9 C8 1.0(12) . . . . ?
C2 C1 C9 C8 -177.7(11) . . . . ?
C8 C7 C10 C11 -2(2) . . . . ?
C6 C7 C10 C11 177.0(14) . . . . ?
C8 C7 C10 C12 -179.3(13) . . . . ?
C6 C7 C10 C12 0(2) . . . . ?
C7 C8 C13 C14 -179.8(12) . . . . ?
C9 C8 C13 C14 0(2) . . . . ?
C8 C13 C14 C15 176.2(12) . . . . ?
C8 C13 C14 Se1 -2(2) . . . . ?
C17 Se1 C14 C13 178.1(12) . . . . ?
C17 Se1 C14 C15 -0.5(9) . . . . ?
C13 C14 C15 C16 -176.1(11) . . . . ?
Se1 C14 C15 C16 2.7(14) . . . . ?
C14 C15 C16 C17 -4.4(17) . . . . ?
C14 C15 C16 S1 173.7(9) . . . . ?
C19 S1 C16 C17 0.6(10) . . . . ?
C19 S1 C16 C15 -177.6(13) . . . . ?
C15 C16 C17 C18 177.3(11) . . . . ?
S1 C16 C17 C18 -1.1(14) . . . . ?
C15 C16 C17 Se1 4.0(14) . . . . ?
S1 C16 C17 Se1 -174.4(6) . . . . ?
C14 Se1 C17 C16 -1.9(9) . . . . ?
C14 Se1 C17 C18 -173.1(13) . . . . ?
C16 C17 C18 C19 1.1(15) . . . . ?
Se1 C17 C18 C19 172.3(10) . . . . ?
C16 C17 C18 C22 178.9(14) . . . . ?
Se1 C17 C18 C22 -10(2) . . . . ?
C17 C18 C19 C20 -173.9(10) . . . . ?
C22 C18 C19 C20 7.8(15) . . . . ?
C17 C18 C19 S1 -0.7(14) . . . . ?
C22 C18 C19 S1 -179.0(9) . . . . ?
C16 S1 C19 C18 0.1(11) . . . . ?
C16 S1 C19 C20 171.3(13) . . . . ?
C18 C19 C20 C21 -2.3(14) . . . . ?
S1 C19 C20 C21 -173.9(10) . . . . ?
C18 C19 C20 C26 173.8(13) . . . . ?
S1 C19 C20 C26 2(2) . . . . ?
C26 C20 C21 C23 0.8(18) . . . . ?
C19 C20 C21 C23 177.4(11) . . . . ?
C26 C20 C21 C22 179.5(11) . . . . ?
C19 C20 C21 C22 -3.9(13) . . . . ?
C19 C18 C22 C59 -128.3(12) . . . . ?
C17 C18 C22 C59 54.0(19) . . . . ?
C19 C18 C22 C21 -9.3(13) . . . . ?
C17 C18 C22 C21 173.1(14) . . . . ?
C19 C18 C22 C47 107.3(12) . . . . ?
C17 C18 C22 C47 -70.3(18) . . . . ?
C20 C21 C22 C18 7.8(13) . . . . ?
C23 C21 C22 C18 -173.7(12) . . . . ?
C20 C21 C22 C59 130.6(11) . . . . ?
C23 C21 C22 C59 -50.8(16) . . . . ?
C20 C21 C22 C47 -106.6(11) . . . . ?
C23 C21 C22 C47 72.0(15) . . . . ?
C20 C21 C23 C24 -1.3(17) . . . . ?
C22 C21 C23 C24 -179.7(11) . . . . ?
C21 C23 C24 C25 1.9(18) . . . . ?
C21 C23 C24 C29 178.2(12) . . . . ?
C23 C24 C25 C26 -2.1(19) . . . . ?
C29 C24 C25 C26 -179.1(11) . . . . ?
C23 C24 C25 C27 -180.0(11) . . . . ?
C29 C24 C25 C27 3.0(14) . . . . ?
C24 C25 C26 C20 1.5(18) . . . . ?
C27 C25 C26 C20 179.0(11) . . . . ?
C21 C20 C26 C25 -0.9(18) . . . . ?
C19 C20 C26 C25 -176.5(12) . . . . ?
C26 C25 C27 C28 177.7(12) . . . . ?
C24 C25 C27 C28 -4.7(13) . . . . ?
C26 C25 C27 C71 57.0(16) . . . . ?
C24 C25 C27 C71 -125.3(11) . . . . ?
C26 C25 C27 C83 -69.2(16) . . . . ?
C24 C25 C27 C83 108.4(11) . . . . ?
C71 C27 C28 C29 124.7(11) . . . . ?
C25 C27 C28 C29 4.8(13) . . . . ?
C83 C27 C28 C29 -111.8(11) . . . . ?
C71 C27 C28 C30 -56.0(19) . . . . ?
C25 C27 C28 C30 -176.0(14) . . . . ?
C83 C27 C28 C30 67.4(18) . . . . ?
C30 C28 C29 C24 177.2(10) . . . . ?
C27 C28 C29 C24 -3.3(14) . . . . ?
C30 C28 C29 S2 1.6(14) . . . . ?
C27 C28 C29 S2 -179.0(8) . . . . ?
C25 C24 C29 C28 0.2(14) . . . . ?
C23 C24 C29 C28 -176.6(12) . . . . ?
C25 C24 C29 S2 174.7(11) . . . . ?
C23 C24 C29 S2 -2(2) . . . . ?
C31 S2 C29 C28 -1.4(10) . . . . ?
C31 S2 C29 C24 -175.7(13) . . . . ?
C29 C28 C30 C31 -0.8(14) . . . . ?
C27 C28 C30 C31 180.0(14) . . . . ?
C29 C28 C30 Se2 -173.7(9) . . . . ?
C27 C28 C30 Se2 7(2) . . . . ?
C33 Se2 C30 C31 -0.7(9) . . . . ?
C33 Se2 C30 C28 172.3(12) . . . . ?
C28 C30 C31 C32 -175.1(11) . . . . ?
Se2 C30 C31 C32 -0.6(14) . . . . ?
C28 C30 C31 S2 -0.2(13) . . . . ?
Se2 C30 C31 S2 174.3(6) . . . . ?
C29 S2 C31 C30 0.9(10) . . . . ?
C29 S2 C31 C32 174.9(12) . . . . ?
C30 C31 C32 C33 2.1(16) . . . . ?
S2 C31 C32 C33 -171.7(9) . . . . ?
C31 C32 C33 C34 174.6(10) . . . . ?
C31 C32 C33 Se2 -2.6(13) . . . . ?
C30 Se2 C33 C34 -174.8(12) . . . . ?
C30 Se2 C33 C32 1.8(9) . . . . ?
C32 C33 C34 C35 -173.6(12) . . . . ?
Se2 C33 C34 C35 3(2) . . . . ?
C33 C34 C35 C36 -4(2) . . . . ?
C33 C34 C35 C43 176.4(11) . . . . ?
C34 C35 C36 O2 -2(2) . . . . ?
C43 C35 C36 O2 177.6(12) . . . . ?
C34 C35 C36 C37 -179.7(11) . . . . ?
C43 C35 C36 C37 0.4(13) . . . . ?
O2 C36 C37 C38 6.8(19) . . . . ?
C35 C36 C37 C38 -175.7(11) . . . . ?
O2 C36 C37 C42 -175.0(12) . . . . ?
C35 C36 C37 C42 2.5(13) . . . . ?
C42 C37 C38 C39 0.6(18) . . . . ?
C36 C37 C38 C39 178.6(11) . . . . ?
C37 C38 C39 C40 -0.2(18) . . . . ?
C38 C39 C40 C41 -0.5(19) . . . . ?
C38 C39 C40 Cl2 177.6(9) . . . . ?
C39 C40 C41 C42 0.8(18) . . . . ?
Cl2 C40 C41 C42 -177.3(9) . . . . ?
C38 C37 C42 C41 -0.3(19) . . . . ?
C36 C37 C42 C41 -178.6(11) . . . . ?
C38 C37 C42 C43 174.0(11) . . . . ?
C36 C37 C42 C43 -4.3(13) . . . . ?
C40 C41 C42 C37 -0.4(17) . . . . ?
C40 C41 C42 C43 -173.4(12) . . . . ?
C37 C42 C43 C44 -175.3(13) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C37 C42 C43 C35 4.6(13) . . . . ?
C41 C42 C43 C35 178.1(12) . . . . ?
C34 C35 C43 C44 -3(2) . . . . ?
C36 C35 C43 C44 177.0(13) . . . . ?
C34 C35 C43 C42 177.1(11) . . . . ?
C36 C35 C43 C42 -2.9(13) . . . . ?
C42 C43 C44 C45 167.6(16) . . . . ?
C35 C43 C44 C45 -12(3) . . . . ?
C42 C43 C44 C46 -9(3) . . . . ?
C35 C43 C44 C46 171.4(16) . . . . ?
C18 C22 C47 C48 79.8(15) . . . . ?
C59 C22 C47 C48 -48.5(15) . . . . ?
C21 C22 C47 C48 -172.2(12) . . . . ?
C18 C22 C47 C52 -97.5(13) . . . . ?
C59 C22 C47 C52 134.2(12) . . . . ?
C21 C22 C47 C52 10.5(16) . . . . ?
C52 C47 C48 C49 0(2) . . . . ?
C22 C47 C48 C49 -177.9(14) . . . . ?
C47 C48 C49 C50 -2(3) . . . . ?
C48 C49 C50 C51 4(3) . . . . ?
C48 C49 C50 C53B 173(2) . . . . ?
C48 C49 C50 C53A -169.4(17) . . . . ?
C49 C50 C51 C52 -4(2) . . . . ?
C53B C50 C51 C52 -173.0(18) . . . . ?
C53A C50 C51 C52 169.4(17) . . . . ?
C48 C47 C52 C51 1(2) . . . . ?
C22 C47 C52 C51 178.0(12) . . . . ?
C50 C51 C52 C47 2(2) . . . . ?
C51 C50 C53A C54A -75(4) . . . . ?
C49 C50 C53A C54A 98(3) . . . . ?
C50 C53A C54A C55A 171(3) . . . . ?
C53A C54A C55A C56A -166(3) . . . . ?
C54A C55A C56A C57A -110(3) . . . . ?
C55A C56A C57A C58A -95(5) . . . . ?
C51 C50 C53B C54B -60(4) . . . . ?
C49 C50 C53B C54B 131(3) . . . . ?
C50 C53B C54B C55B -61(4) . . . . ?
C53B C54B C55B C56B -137(3) . . . . ?
C54B C55B C56B C57B -86(13) . . . . ?
C55B C56B C57B C58B 172(11) . . . . ?
C18 C22 C59 C60 -163.3(12) . . . . ?
C21 C22 C59 C60 84.6(15) . . . . ?
C47 C22 C59 C60 -39.3(15) . . . . ?
C18 C22 C59 C64 18.8(15) . . . . ?
C21 C22 C59 C64 -93.3(12) . . . . ?
C47 C22 C59 C64 142.8(10) . . . . ?
C64 C59 C60 C61 -3(2) . . . . ?
C22 C59 C60 C61 179.2(13) . . . . ?
C59 C60 C61 C62 2(3) . . . . ?
C60 C61 C62 C63 -1(2) . . . . ?
C60 C61 C62 C65 178.4(14) . . . . ?
C61 C62 C63 C64 2(2) . . . . ?
C65 C62 C63 C64 -177.7(14) . . . . ?
C62 C63 C64 C59 -3(2) . . . . ?
C60 C59 C64 C63 3.3(18) . . . . ?
C22 C59 C64 C63 -178.6(11) . . . . ?
C61 C62 C65 C66 -84(2) . . . . ?
C63 C62 C65 C66 96(2) . . . . ?
C62 C65 C66 C67 177(2) . . . . ?
C65 C66 C67 C68B 178(3) . . . . ?
C65 C66 C67 C68A -173(3) . . . . ?
C66 C67 C68A C69A -49(4) . . . . ?
C67 C68A C69A C70A -113(8) . . . . ?
C66 C67 C68B C69B -68(6) . . . . ?
C67 C68B C69B C70B 150(8) . . . . ?
C28 C27 C71 C72 165.2(11) . . . . ?
C25 C27 C71 C72 -81.9(14) . . . . ?
C83 C27 C71 C72 44.3(14) . . . . ?
C28 C27 C71 C76 -19.5(14) . . . . ?
C25 C27 C71 C76 93.5(12) . . . . ?
C83 C27 C71 C76 -140.3(10) . . . . ?
C76 C71 C72 C73 3.6(18) . . . . ?
C27 C71 C72 C73 179.2(12) . . . . ?
C71 C72 C73 C74 -3(2) . . . . ?
C72 C73 C74 C75 -1(2) . . . . ?
C72 C73 C74 C77B 179(4) . . . . ?
C72 C73 C74 C77A 179(3) . . . . ?
C73 C74 C75 C76 2.3(18) . . . . ?
C77B C74 C75 C76 -178(3) . . . . ?
C77A C74 C75 C76 -178(3) . . . . ?
C72 C71 C76 C75 -1.9(16) . . . . ?
C27 C71 C76 C75 -177.6(10) . . . . ?
C74 C75 C76 C71 -1.1(18) . . . . ?
C75 C74 C77A C78A -60(8) . . . . ?
C73 C74 C77A C78A 120(6) . . . . ?
C74 C77A C78A C79A 161(8) . . . . ?
C77A C78A C79A C80A -180(7) . . . . ?
C78A C79A C80A C81A 80(9) . . . . ?
C79A C80A C81A C82A 166(8) . . . . ?
C75 C74 C77B C78B -55(7) . . . . ?
C73 C74 C77B C78B 125(5) . . . . ?
C74 C77B C78B C79B -179(8) . . . . ?
C77B C78B C79B C80B 167(7) . . . . ?
C78B C79B C80B C81B 90(8) . . . . ?
C79B C80B C81B C82B 171(8) . . . . ?
C28 C27 C83 C84 -82.5(14) . . . . ?
C71 C27 C83 C84 42.0(15) . . . . ?
C25 C27 C83 C84 168.7(12) . . . . ?
C28 C27 C83 C88 91.6(13) . . . . ?
C71 C27 C83 C88 -143.9(11) . . . . ?
C25 C27 C83 C88 -17.3(16) . . . . ?
C88 C83 C84 C85 2(2) . . . . ?
C27 C83 C84 C85 176.2(13) . . . . ?
C83 C84 C85 C86 0(2) . . . . ?
C84 C85 C86 C87 -1(2) . . . . ?
C84 C85 C86 C89A 178.7(14) . . . . ?
C84 C85 C86 C89B -144(4) . . . . ?
C85 C86 C87 C88 1(2) . . . . ?
C89A C86 C87 C88 -178.7(13) . . . . ?
C89B C86 C87 C88 154(3) . . . . ?
C86 C87 C88 C83 0(2) . . . . ?
C84 C83 C88 C87 -2(2) . . . . ?
C27 C83 C88 C87 -176.1(12) . . . . ?
C85 C86 C89A C90A -83.0(19) . . . . ?
C87 C86 C89A C90A 96.6(17) . . . . ?
C86 C89A C90A C91A -81(2) . . . . ?
C89A C90A C91A C92A -175(3) . . . . ?
C90A C91A C92A C93A -179(3) . . . . ?
C91A C92A C93A C94A -160(3) . . . . ?
C85 C86 C89B C90B -126(6) . . . . ?
C87 C86 C89B C90B 88(8) . . . . ?
C86 C89B C90B C91B 29(9) . . . . ?
C89B C90B C91B C92B 139(16) . . . . ?
C90B C91B C92B C93B -162(17) . . . . ?
C91B C92B C93B C94B -166(16) . . . . ?
C100 C95 C96 C97 -1.2(17) . . . . ?
C103 C95 C96 C97 -178.7(12) . . . . ?
C95 C96 C97 C98 0(2) . . . . ?
C95 C96 C97 Cl3 -179.2(9) . . . . ?
C96 C97 C98 C99 1(2) . . . . ?
Cl3 C97 C98 C99 -179.7(10) . . . . ?
C97 C98 C99 C100 -1(2) . . . . ?
C98 C99 C100 C95 0.0(19) . . . . ?
C98 C99 C100 C101 -179.0(12) . . . . ?
C96 C95 C100 C99 1.0(17) . . . . ?
C103 C95 C100 C99 179.1(11) . . . . ?
C96 C95 C100 C101 -179.8(10) . . . . ?
C103 C95 C100 C101 -1.7(13) . . . . ?
C99 C100 C101 O3 0(2) . . . . ?
C95 C100 C101 O3 -178.9(11) . . . . ?
C99 C100 C101 C102 -179.3(12) . . . . ?
C95 C100 C101 C102 1.6(13) . . . . ?
O3 C101 C102 C107 3.0(19) . . . . ?
C100 C101 C102 C107 -177.4(11) . . . . ?
O3 C101 C102 C103 179.6(11) . . . . ?
C100 C101 C102 C103 -0.8(12) . . . . ?
C107 C102 C103 C104 -7(2) . . . . ?
C101 C102 C103 C104 176.3(12) . . . . ?
C107 C102 C103 C95 176.4(11) . . . . ?
C101 C102 C103 C95 -0.2(12) . . . . ?
C96 C95 C103 C104 2(2) . . . . ?
C100 C95 C103 C104 -175.7(11) . . . . ?
C96 C95 C103 C102 178.8(12) . . . . ?
C100 C95 C103 C102 1.2(12) . . . . ?
C102 C103 C104 C106 176.9(12) . . . . ?
C95 C103 C104 C106 -7.1(19) . . . . ?
C102 C103 C104 C105 -1(2) . . . . ?
C95 C103 C104 C105 175.3(11) . . . . ?
C103 C102 C107 C108 178.4(11) . . . . ?
C101 C102 C107 C108 -6(2) . . . . ?
C102 C107 C108 C109 177.1(12) . . . . ?
C102 C107 C108 Se3 -0.7(19) . . . . ?
C111 Se3 C108 C109 2.0(8) . . . . ?
C111 Se3 C108 C107 179.9(11) . . . . ?
C107 C108 C109 C110 179.2(10) . . . . ?
Se3 C108 C109 C110 -2.6(12) . . . . ?
C108 C109 C110 C111 1.9(15) . . . . ?
C108 C109 C110 S3 175.7(9) . . . . ?
C113 S3 C110 C109 -173.4(11) . . . . ?
C113 S3 C110 C111 0.7(9) . . . . ?
C109 C110 C111 C112 175.1(10) . . . . ?
S3 C110 C111 C112 0.2(13) . . . . ?
C109 C110 C111 Se3 -0.2(13) . . . . ?
S3 C110 C111 Se3 -175.2(5) . . . . ?
C108 Se3 C111 C110 -1.0(8) . . . . ?
C108 Se3 C111 C112 -174.9(13) . . . . ?
C110 C111 C112 C113 -1.4(15) . . . . ?
Se3 C111 C112 C113 172.3(10) . . . . ?
C110 C111 C112 C117 179.2(13) . . . 2_756 ?
Se3 C111 C112 C117 -7(2) . . . 2_756 ?
C111 C112 C113 C114 -174.0(10) . . . . ?
C117 C112 C113 C114 5.5(14) 2_756 . . . ?
C111 C112 C113 S3 1.9(14) . . . . ?
C117 C112 C113 S3 -178.5(8) 2_756 . . . ?
C110 S3 C113 C112 -1.6(10) . . . . ?
C110 S3 C113 C114 173.3(12) . . . . ?
C112 C113 C114 C115 175.7(12) . . . . ?
S3 C113 C114 C115 1(2) . . . . ?
C112 C113 C114 C116 -1.0(14) . . . 2_756 ?
S3 C113 C114 C116 -176.0(10) . . . 2_756 ?
C116 C114 C115 C116 -0.3(19) 2_756 . . . ?
C113 C114 C115 C116 -176.6(12) . . . . ?
C114 C115 C116 C114 0.3(18) . . . 2_756 ?
C114 C115 C116 C117 178.6(11) . . . . ?
C115 C116 C117 C118 53.5(16) . . . . ?
C114 C116 C117 C118 -128.1(11) 2_756 . . . ?
C115 C116 C117 C112 175.0(11) . . . 2_756 ?
C114 C116 C117 C112 -6.6(12) 2_756 . . 2_756 ?
C115 C116 C117 C130 -72.3(15) . . . . ?
C114 C116 C117 C130 106.1(11) 2_756 . . . ?
C116 C117 C118 C119 93.2(13) . . . . ?
C112 C117 C118 C119 -19.1(15) 2_756 . . . ?
C130 C117 C118 C119 -141.8(11) . . . . ?
C116 C117 C118 C123 -85.7(14) . . . . ?
C112 C117 C118 C123 162.0(11) 2_756 . . . ?
C130 C117 C118 C123 39.3(15) . . . . ?
C123 C118 C119 C120 -3.8(18) . . . . ?
C117 C118 C119 C120 177.3(11) . . . . ?
C118 C119 C120 C121 5(2) . . . . ?
C119 C120 C121 C122 -1(2) . . . . ?
C119 C120 C121 C224 179(2) . . . . ?
C119 C120 C121 C124 179.0(19) . . . . ?
C120 C121 C122 C123 -4(2) . . . . ?
C224 C121 C122 C123 176(2) . . . . ?
C124 C121 C122 C123 176(2) . . . . ?
C121 C122 C123 C118 5(2) . . . . ?
C119 C118 C123 C122 -1(2) . . . . ?
C117 C118 C123 C122 178.1(12) . . . . ?
C120 C121 C124 C125 -94(7) . . . . ?
C122 C121 C124 C125 87(7) . . . . ?
C121 C124 C125 C126 -178(7) . . . . ?
C124 C125 C126 C127 -171(6) . . . . ?
C125 C126 C127 C128 85(6) . . . . ?
C126 C127 C128 C129 165(5) . . . . ?
C120 C121 C224 C225 -69(7) . . . . ?
C122 C121 C224 C225 111(6) . . . . ?
C121 C224 C225 C226 170(6) . . . . ?
C224 C225 C226 C227 149(6) . . . . ?
C225 C226 C227 C228 55(6) . . . . ?
C226 C227 C228 C229 164(6) . . . . ?
C118 C117 C130 C135 -128.8(12) . . . . ?
C116 C117 C130 C135 -2.5(16) . . . . ?
C112 C117 C130 C135 104.6(13) 2_756 . . . ?
C118 C117 C130 C131 47.8(15) . . . . ?
C116 C117 C130 C131 174.1(11) . . . . ?
C112 C117 C130 C131 -78.8(13) 2_756 . . . ?
C135 C130 C131 C132 -3(2) . . . . ?
C117 C130 C131 C132 180.0(14) . . . . ?
C130 C131 C132 C133 7(3) . . . . ?
C131 C132 C133 C134 -7(3) . . . . ?
C131 C132 C133 C136 -170(2) . . . . ?
C131 C132 C133 C236 171(2) . . . . ?
C132 C133 C134 C135 5(3) . . . . ?
C136 C133 C134 C135 165.7(19) . . . . ?
C236 C133 C134 C135 -173.9(18) . . . . ?
C131 C130 C135 C134 1(2) . . . . ?
C117 C130 C135 C134 177.8(13) . . . . ?
C133 C134 C135 C130 -2(2) . . . . ?
C132 C133 C136 C137 -103(3) . . . . ?
C134 C133 C136 C137 96(4) . . . . ?
C133 C136 C137 C138 -58(5) . . . . ?
C136 C137 C138 C139 169(4) . . . . ?
C137 C138 C139 C140 176(5) . . . . ?
C138 C139 C140 C141 180(6) . . . . ?
C132 C133 C236 C237 -73(5) . . . . ?
C134 C133 C236 C237 105(4) . . . . ?
C133 C236 C237 C238 -152(4) . . . . ?
C236 C237 C238 C239 171(4) . . . . ?
C237 C238 C239 C240 -102(5) . . . . ?
C238 C239 C240 C241 162(5) . . . . ?

_refine_diff_density_max         2.260
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.160



