#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:53:58 +0300 (Wed, 05 May 2021) $
#$Revision: 264915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060490
loop_
_publ_author_name
'Arsenyan, Pavel'
'Petrenko, Alla'
'Belyakov, Sergey'
_publ_section_title
;
 Selanyl and tellanyl electrophiles as a driving force in the construction
 of sophisticated polyaromatic hydrocarbons
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7247
_journal_page_last               7255
_journal_paper_doi               10.1039/D1NJ00401H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C175 H148 Cl2 N2 Se4 Si2'
_chemical_formula_weight         2721.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-08-05
_audit_creation_method           SHELXL
_audit_update_record
;
2020-08-08 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.199(1)
_cell_angle_beta                 104.095(1)
_cell_angle_gamma                101.540(1)
_cell_formula_units_Z            1
_cell_length_a                   14.4559(1)
_cell_length_b                   15.3460(1)
_cell_length_c                   17.1593(1)
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      75.0
_cell_measurement_theta_min      0.9
_cell_volume                     3602.16(5)
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            100220
_diffrn_reflns_theta_full        77.5
_diffrn_reflns_theta_max         77.5
_diffrn_reflns_theta_min         3.5
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Yellow '
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         15227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1304P)²+1.2156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1791
_reflns_d_resolution_high        0.7901
_reflns_number_gt                13668
_reflns_number_total             15227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj00401h2.cif
_cod_data_source_block           pavlsibu
_cod_depositor_comments
'Adding full bibliography for 7060487--7060492.cif.'
_cod_original_cell_volume        3602.16(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7060490
_shelx_title                     ' pavlsibu3_a.res in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            412.13
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.53917(13) 0.61147(12) 0.46894(11) 0.0450(4) Uani 1 1 d . . .
C2 C 0.48889(16) 0.63986(14) 0.52092(12) 0.0438(4) Uani 1 1 d . . .
C3 C 0.52385(16) 0.69905(14) 0.59018(12) 0.0453(4) Uani 1 1 d . . .
H3 H 0.5905 0.7228 0.6096 0.054 Uiso 1 1 calc R . .
C4 C 0.45762(16) 0.72264(15) 0.63050(12) 0.0461(4) Uani 1 1 d . . .
C5 C 0.48689(17) 0.79293(15) 0.69684(13) 0.0480(5) Uani 1 1 d . . .
C6 C 0.57233(17) 0.86386(15) 0.70937(13) 0.0497(5) Uani 1 1 d . . .
C7 C 0.62490(19) 0.88614(16) 0.64925(14) 0.0546(5) Uani 1 1 d . . .
H7 H 0.6036 0.8524 0.5995 0.066 Uiso 1 1 calc R . .
C8 C 0.7044(2) 0.95441(18) 0.66197(16) 0.0611(6) Uani 1 1 d . . .
H8 H 0.7362 0.9658 0.6212 0.073 Uiso 1 1 calc R . .
C9 C 0.7403(2) 1.00941(17) 0.73722(17) 0.0620(6) Uani 1 1 d . . .
C10 C 0.8228(2) 1.0795(2) 0.7513(2) 0.0759(8) Uani 1 1 d . . .
H10 H 0.8579 1.0893 0.7125 0.091 Uiso 1 1 calc R . .
C11 C 0.8522(3) 1.1340(2) 0.8228(2) 0.0866(10) Uani 1 1 d . . .
H11 H 0.9069 1.1806 0.8320 0.104 Uiso 1 1 calc R . .
C12 C 0.8007(3) 1.1196(2) 0.8802(2) 0.0864(10) Uani 1 1 d . . .
H12 H 0.8219 1.1567 0.9281 0.104 Uiso 1 1 calc R . .
C13 C 0.7170(2) 1.0507(2) 0.86914(18) 0.0731(8) Uani 1 1 d . . .
C14 C 0.6605(3) 1.0364(2) 0.9268(2) 0.0863(10) Uani 1 1 d . . .
H14 H 0.6808 1.0724 0.9753 0.104 Uiso 1 1 calc R . .
C15 C 0.5790(3) 0.9722(2) 0.91294(19) 0.0811(9) Uani 1 1 d . . .
H15 H 0.5434 0.9653 0.9516 0.097 Uiso 1 1 calc R . .
C16 C 0.5453(2) 0.91354(19) 0.83889(15) 0.0625(6) Uani 1 1 d . . .
C17 C 0.4573(2) 0.85300(19) 0.82005(15) 0.0620(6) Uani 1 1 d . . .
H17 H 0.4179 0.8503 0.8557 0.074 Uiso 1 1 calc R . .
C18 C 0.42481(18) 0.79502(17) 0.74880(13) 0.0524(5) Uani 1 1 d . . .
C19 C 0.32531(18) 0.74243(17) 0.72667(14) 0.0527(5) Uani 1 1 d . . .
C20 C 0.29205(17) 0.69045(16) 0.65523(14) 0.0508(5) Uani 1 1 d . . .
C21 C 0.35688(16) 0.67560(15) 0.60646(13) 0.0472(4) Uani 1 1 d . . .
C22 C 0.32426(16) 0.61483(15) 0.53675(13) 0.0472(4) Uani 1 1 d . . .
H22 H 0.2590 0.5853 0.5200 0.057 Uiso 1 1 calc R . .
C23 C 0.38863(16) 0.59908(14) 0.49345(12) 0.0444(4) Uani 1 1 d . . .
C24 C 0.37750(16) 0.54391(14) 0.42002(12) 0.0443(4) Uani 1 1 d . . .
C25 C 0.29960(16) 0.48564(14) 0.36856(13) 0.0460(4) Uani 1 1 d . . .
H25 H 0.2382 0.4762 0.3787 0.055 Uiso 1 1 calc R . .
C26 C 0.31301(15) 0.44046(14) 0.30072(12) 0.0447(4) Uani 1 1 d . . .
C27 C 0.23522(16) 0.37171(15) 0.24976(14) 0.0489(5) Uani 1 1 d . . .
C28 C 0.25322(17) 0.31836(15) 0.19240(13) 0.0496(5) Uani 1 1 d . . .
C29 C 0.34701(17) 0.33958(15) 0.17194(13) 0.0483(5) Uani 1 1 d . . .
C30 C 0.36522(19) 0.28716(18) 0.11072(14) 0.0559(5) Uani 1 1 d . . .
H30 H 0.3231 0.2324 0.0909 0.067 Uiso 1 1 calc R . .
C31 C 0.44458(19) 0.31544(18) 0.07936(14) 0.0569(6) Uani 1 1 d . . .
C32 C 0.4646(2) 0.2620(2) 0.01605(16) 0.0686(7) Uani 1 1 d . . .
H32 H 0.4278 0.2043 -0.0001 0.082 Uiso 1 1 calc R . .
C33 C 0.5358(3) 0.2953(3) -0.01930(17) 0.0770(9) Uani 1 1 d . . .
H33 H 0.5481 0.2592 -0.0587 0.092 Uiso 1 1 calc R . .
C34 C 0.5933(2) 0.3840(2) 0.00123(15) 0.0695(7) Uani 1 1 d . . .
C35 C 0.6648(3) 0.4208(3) -0.03753(18) 0.0837(10) Uani 1 1 d . . .
H35 H 0.6768 0.3863 -0.0782 0.100 Uiso 1 1 calc R . .
C36 C 0.7172(3) 0.5067(3) -0.0168(2) 0.0878(10) Uani 1 1 d . . .
H36 H 0.7643 0.5296 -0.0434 0.105 Uiso 1 1 calc R . .
C37 C 0.7015(2) 0.5591(3) 0.04238(19) 0.0772(8) Uani 1 1 d . . .
H37 H 0.7374 0.6176 0.0553 0.093 Uiso 1 1 calc R . .
C38 C 0.63112(19) 0.5255(2) 0.08417(15) 0.0622(6) Uani 1 1 d . . .
C39 C 0.60923(19) 0.5795(2) 0.14375(16) 0.0613(6) Uani 1 1 d . . .
H39 H 0.6410 0.6393 0.1549 0.074 Uiso 1 1 calc R . .
C40 C 0.54298(18) 0.54528(18) 0.18453(15) 0.0557(5) Uani 1 1 d . . .
H40 H 0.5312 0.5823 0.2236 0.067 Uiso 1 1 calc R . .
C41 C 0.49033(16) 0.45404(16) 0.16956(13) 0.0494(5) Uani 1 1 d . . .
C42 C 0.41642(16) 0.41787(15) 0.20864(13) 0.0465(4) Uani 1 1 d . . .
C43 C 0.40594(16) 0.45941(14) 0.28276(13) 0.0448(4) Uani 1 1 d . . .
C44 C 0.48663(16) 0.51396(14) 0.33877(13) 0.0451(4) Uani 1 1 d . . .
H44 H 0.5489 0.5220 0.3305 0.054 Uiso 1 1 calc R . .
C45 C 0.47166(15) 0.55530(14) 0.40630(12) 0.0435(4) Uani 1 1 d . . .
C46 C 0.60260(19) 0.92258(16) 0.78145(14) 0.0549(5) Uani 1 1 d . . .
C47 C 0.6871(2) 0.99358(17) 0.79550(16) 0.0610(6) Uani 1 1 d . . .
C48 C 0.50485(17) 0.40162(18) 0.10506(13) 0.0524(5) Uani 1 1 d . . .
C49 C 0.57693(19) 0.4373(2) 0.06405(14) 0.0592(6) Uani 1 1 d . . .
C50 C 0.64130(16) 0.64418(16) 0.47083(14) 0.0499(5) Uani 1 1 d . . .
H50A H 0.6696 0.5940 0.4605 0.060 Uiso 1 1 calc R . .
H50B H 0.6762 0.6725 0.5243 0.060 Uiso 1 1 calc R . .
C51 C 0.65466(19) 0.71104(18) 0.40860(16) 0.0580(6) Uani 1 1 d . . .
H51A H 0.6164 0.6835 0.3557 0.070 Uiso 1 1 calc R . .
H51B H 0.7228 0.7242 0.4074 0.070 Uiso 1 1 calc R . .
C52 C 0.6248(2) 0.79879(18) 0.42469(16) 0.0622(6) Uani 1 1 d . . .
H52A H 0.6785 0.8377 0.4639 0.075 Uiso 1 1 calc R . .
H52B H 0.5697 0.7863 0.4485 0.075 Uiso 1 1 calc R . .
Si53 Si 0.59037(8) 0.86001(6) 0.33241(5) 0.0744(2) Uani 1 1 d . A .
C54 C 0.4730(3) 0.7912(3) 0.2651(2) 0.0857(10) Uani 1 1 d . . .
H54A H 0.4528 0.8231 0.2184 0.103 Uiso 1 1 calc R . .
H54B H 0.4857 0.7356 0.2460 0.103 Uiso 1 1 calc R . .
C55 C 0.3882(3) 0.7694(3) 0.3055(2) 0.0868(9) Uani 1 1 d . . .
H55A H 0.4123 0.7478 0.3574 0.104 Uiso 1 1 calc R . .
H55B H 0.3678 0.8243 0.3158 0.104 Uiso 1 1 calc R . .
C56 C 0.2992(3) 0.7011(3) 0.2581(3) 0.0921(11) Uani 1 1 d . . .
H56A H 0.2752 0.7214 0.2056 0.111 Uiso 1 1 calc R . .
H56B H 0.3181 0.6450 0.2495 0.111 Uiso 1 1 calc R . .
C57 C 0.2180(3) 0.6855(3) 0.3006(3) 0.1023(12) Uani 1 1 d . . .
H57A H 0.1920 0.7383 0.3016 0.153 Uiso 1 1 calc R . .
H57B H 0.2433 0.6721 0.3549 0.153 Uiso 1 1 calc R . .
H57C H 0.1672 0.6363 0.2723 0.153 Uiso 1 1 calc R . .
C58 C 0.6930(5) 0.8704(5) 0.2807(3) 0.148(3) Uani 1 1 d . . .
H58A H 0.7508 0.9102 0.3146 0.177 Uiso 1 1 d R A .
H58B H 0.7079 0.8117 0.2774 0.177 Uiso 1 1 d R . .
C59 C 0.6778(6) 0.9033(6) 0.1984(5) 0.0892(19) Uiso 0.50 1 d P A 1
H59A H 0.6638 0.9623 0.2018 0.107 Uiso 0.50 1 d PR A 1
H59B H 0.6211 0.8642 0.1625 0.107 Uiso 0.50 1 d PR A 1
C60 C 0.7589(11) 0.9173(11) 0.1617(9) 0.139(4) Uiso 0.50 1 d P A 1
H60A H 0.7354 0.8810 0.1105 0.166 Uiso 0.50 1 d PR A 1
H60B H 0.7779 0.9785 0.1497 0.166 Uiso 0.50 1 d PR A 1
C61 C 0.854(3) 0.878(3) 0.205(2) 0.35(2) Uiso 0.50 1 d P A 1
H61A H 0.9009 0.8870 0.1737 0.521 Uiso 0.50 1 d PR A 1
H61B H 0.8385 0.8157 0.2141 0.521 Uiso 0.50 1 d PR A 1
H61C H 0.8798 0.9131 0.2559 0.521 Uiso 0.50 1 d PR A 1
C59N C 0.7060(18) 0.8465(16) 0.2257(15) 0.220(9) Uiso 0.50 1 d P A 2
H59C H 0.6411 0.8337 0.1892 0.264 Uiso 0.50 1 d PR A 2
H59D H 0.7214 0.7887 0.2360 0.264 Uiso 0.50 1 d PR A 2
C60N C 0.788(2) 0.8795(18) 0.1657(17) 0.185(8) Uiso 0.50 1 d P A 2
H60C H 0.7556 0.9013 0.1165 0.222 Uiso 0.50 1 d PR A 2
H60D H 0.8482 0.9212 0.1938 0.222 Uiso 0.50 1 d PR A 2
C61N C 0.8029(13) 0.8238(12) 0.1436(11) 0.164(5) Uiso 0.50 1 d P A 2
H61D H 0.8455 0.8179 0.1096 0.247 Uiso 0.50 1 d PR A 2
H61E H 0.7395 0.7866 0.1200 0.247 Uiso 0.50 1 d PR A 2
H61F H 0.8292 0.8058 0.1959 0.247 Uiso 0.50 1 d PR A 2
C62 C 0.5707(5) 0.9704(3) 0.3639(3) 0.1221(18) Uani 1 1 d . . .
H62A H 0.5557 1.0035 0.3170 0.147 Uiso 1 1 d R A .
H62B H 0.5150 0.9612 0.3870 0.147 Uiso 1 1 d R . .
C63 C 0.6751(7) 1.0243(6) 0.4237(5) 0.091(2) Uiso 0.50 1 d P A 3
H63A H 0.7000 0.9861 0.4637 0.110 Uiso 0.50 1 calc PR A 3
H63B H 0.7225 1.0411 0.3925 0.110 Uiso 0.50 1 calc PR A 3
C64 C 0.6592(9) 1.1088(7) 0.4659(7) 0.114(3) Uiso 0.50 1 d P A 3
H64A H 0.6409 1.1487 0.4252 0.137 Uiso 0.50 1 calc PR A 3
H64B H 0.6045 1.0913 0.4896 0.137 Uiso 0.50 1 calc PR A 3
C65 C 0.7327(8) 1.1525(7) 0.5214(7) 0.102(3) Uiso 0.50 1 d P A 3
H65A H 0.7172 1.2058 0.5410 0.153 Uiso 0.50 1 calc PR A 3
H65B H 0.7884 1.1682 0.4996 0.153 Uiso 0.50 1 calc PR A 3
H65C H 0.7475 1.1160 0.5650 0.153 Uiso 0.50 1 calc PR A 3
C63N C 0.6114(9) 1.0283(8) 0.4393(7) 0.118(3) Uiso 0.50 1 d P A 4
H63C H 0.5683 1.0680 0.4440 0.141 Uiso 0.50 1 calc PR A 4
H63D H 0.6156 0.9920 0.4845 0.141 Uiso 0.50 1 calc PR A 4
C64N C 0.7055(12) 1.0795(12) 0.4421(10) 0.155(5) Uiso 0.50 1 d P A 4
H64C H 0.6972 1.1128 0.3949 0.186 Uiso 0.50 1 calc PR A 4
H64D H 0.7439 1.0368 0.4332 0.186 Uiso 0.50 1 calc PR A 4
C65N C 0.7744(11) 1.1492(9) 0.5151(9) 0.130(4) Uiso 0.50 1 d P A 4
H65D H 0.8370 1.1696 0.5045 0.196 Uiso 0.50 1 calc PR A 4
H65E H 0.7826 1.1205 0.5643 0.196 Uiso 0.50 1 calc PR A 4
H65F H 0.7449 1.1992 0.5202 0.196 Uiso 0.50 1 calc PR A 4
Se66 Se 0.152883(19) 0.64554(2) 0.614674(16) 0.06026(11) Uani 1 1 d . . .
C67 C 0.13562(19) 0.5217(2) 0.63180(15) 0.0621(6) Uani 1 1 d . . .
C68 C 0.2085(2) 0.4831(2) 0.67529(18) 0.0685(7) Uani 1 1 d . . .
H68 H 0.2712 0.5175 0.6969 0.082 Uiso 1 1 calc R . .
C69 C 0.1876(3) 0.3931(3) 0.6864(2) 0.0884(10) Uani 1 1 d . . .
H69 H 0.2367 0.3670 0.7151 0.106 Uiso 1 1 calc R . .
C70 C 0.0956(4) 0.3420(3) 0.6558(3) 0.1152(16) Uani 1 1 d . . .
H70 H 0.0825 0.2814 0.6630 0.138 Uiso 1 1 calc R . .
C71 C 0.0216(3) 0.3815(3) 0.6136(3) 0.1145(16) Uani 1 1 d . . .
H71 H -0.0414 0.3473 0.5938 0.137 Uiso 1 1 calc R . .
C72 C 0.0412(2) 0.4699(3) 0.6014(2) 0.0880(10) Uani 1 1 d . . .
H72 H -0.0082 0.4957 0.5728 0.106 Uiso 1 1 calc R . .
C73 C 0.26070(18) 0.75261(19) 0.78085(14) 0.0570(6) Uani 1 1 d . . .
C74 C 0.2093(3) 0.8196(2) 0.7744(2) 0.0844(9) Uani 1 1 d . . .
H74 H 0.2144 0.8594 0.7354 0.101 Uiso 1 1 calc R . .
C75 C 0.1502(3) 0.8283(3) 0.8254(3) 0.0977(12) Uani 1 1 d . . .
H75 H 0.1162 0.8741 0.8206 0.117 Uiso 1 1 calc R . .
C76 C 0.1416(3) 0.7706(3) 0.8823(2) 0.0884(11) Uani 1 1 d . . .
H76 H 0.1019 0.7766 0.9166 0.106 Uiso 1 1 calc R . .
C77 C 0.1912(3) 0.7042(4) 0.8890(2) 0.1000(13) Uani 1 1 d . . .
H77 H 0.1851 0.6643 0.9278 0.120 Uiso 1 1 calc R . .
C78 C 0.2512(3) 0.6947(3) 0.83846(19) 0.0809(9) Uani 1 1 d . . .
H78 H 0.2851 0.6488 0.8439 0.097 Uiso 1 1 calc R . .
Se79 Se 0.104691(19) 0.356379(19) 0.263099(16) 0.05882(11) Uani 1 1 d . . .
C80 C 0.06528(18) 0.4499(2) 0.20071(14) 0.0592(6) Uani 1 1 d . . .
C81 C 0.1170(3) 0.4937(3) 0.1511(2) 0.0826(9) Uani 1 1 d . . .
H81 H 0.1764 0.4807 0.1486 0.099 Uiso 1 1 calc R . .
C82 C 0.0813(4) 0.5565(4) 0.1053(3) 0.1040(13) Uani 1 1 d . . .
H82 H 0.1160 0.5854 0.0712 0.125 Uiso 1 1 calc R . .
C83 C -0.0061(4) 0.5771(4) 0.1096(3) 0.1085(14) Uani 1 1 d . . .
H83 H -0.0304 0.6197 0.0784 0.130 Uiso 1 1 calc R . .
C84 C -0.0550(4) 0.5362(5) 0.1581(4) 0.129(2) Uani 1 1 d . . .
H84 H -0.1132 0.5512 0.1614 0.154 Uiso 1 1 calc R . .
C85 C -0.0216(3) 0.4715(3) 0.2041(2) 0.0950(12) Uani 1 1 d . . .
H85 H -0.0578 0.4426 0.2372 0.114 Uiso 1 1 calc R . .
C86 C 0.17554(18) 0.24504(17) 0.14239(15) 0.0567(6) Uani 1 1 d . . .
C87 C 0.1275(2) 0.2585(2) 0.06502(18) 0.0750(8) Uani 1 1 d . . .
H87 H 0.1451 0.3128 0.0445 0.090 Uiso 1 1 calc R . .
C88 C 0.0532(2) 0.1918(3) 0.0178(2) 0.0845(10) Uani 1 1 d . . .
H88 H 0.0205 0.2022 -0.0337 0.101 Uiso 1 1 calc R . .
C89 C 0.0285(2) 0.1130(3) 0.0458(3) 0.0922(12) Uani 1 1 d . . .
H89 H -0.0211 0.0686 0.0137 0.111 Uiso 1 1 calc R . .
C90 C 0.0760(3) 0.0967(2) 0.1223(3) 0.1007(13) Uani 1 1 d . . .
H90 H 0.0582 0.0418 0.1417 0.121 Uiso 1 1 calc R . .
C91 C 0.1510(2) 0.16355(19) 0.1704(2) 0.0770(8) Uani 1 1 d . . .
H91 H 0.1842 0.1525 0.2215 0.092 Uiso 1 1 calc R . .
Cl3 Cl 0.1420(5) 0.1730(5) 0.3865(4) 0.1391(19) Uiso 0.25 1 d P . .
C1S C 0.0293(12) 0.1746(11) 0.3937(10) 0.164(5) Uiso 0.50 1 d P . .
H1S1 H 0.0285 0.1866 0.4489 0.293 Uiso 0.25 1 d PR . .
H1S2 H 0.0073 0.2208 0.3627 0.293 Uiso 0.25 1 d PR . .
H1S3 H 0.0771 0.1395 0.3926 0.293 Uiso 0.25 1 d PR . .
H1S4 H 0.0159 0.2028 0.3445 0.293 Uiso 0.25 1 d PR . .
Cl2 Cl 0.0715(6) 0.2557(6) 0.4707(5) 0.168(3) Uiso 0.25 1 d P . .
Cl4 Cl -0.0677(8) 0.1259(7) 0.4180(7) 0.196(3) Uiso 0.25 1 d P . .
Cl5 Cl 0.0040(13) 0.0576(12) 0.3449(11) 0.288(7) Uiso 0.25 1 d P . .
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C45 107.99(17) . . ?
C2 N1 C50 127.00(18) . . ?
C45 N1 C50 124.36(18) . . ?
N1 C2 C3 129.4(2) . . ?
N1 C2 C23 109.56(18) . . ?
C3 C2 C23 121.0(2) . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C21 119.29(19) . . ?
C3 C4 C5 122.5(2) . . ?
C21 C4 C5 118.2(2) . . ?
C18 C5 C6 117.9(2) . . ?
C18 C5 C4 118.3(2) . . ?
C6 C5 C4 123.6(2) . . ?
C46 C6 C7 116.2(2) . . ?
C46 C6 C5 119.7(2) . . ?
C7 C6 C5 123.8(2) . . ?
C8 C7 C6 122.7(2) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C47 120.5(3) . . ?
C10 C9 C8 121.7(3) . . ?
C47 C9 C8 117.7(2) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 123.2(3) . . ?
C12 C13 C47 117.7(3) . . ?
C14 C13 C47 119.0(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C46 118.9(2) . . ?
C17 C16 C15 122.2(3) . . ?
C46 C16 C15 118.8(3) . . ?
C16 C17 C18 122.4(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C5 119.7(2) . . ?
C17 C18 C19 119.5(2) . . ?
C5 C18 C19 120.7(2) . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 C73 122.2(2) . . ?
C18 C19 C73 118.3(2) . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 Se66 118.29(18) . . ?
C21 C20 Se66 119.84(16) . . ?
C22 C21 C4 119.3(2) . . ?
C22 C21 C20 121.4(2) . . ?
C4 C21 C20 119.23(19) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C2 120.25(19) . . ?
C22 C23 C24 133.2(2) . . ?
C2 C23 C24 106.55(18) . . ?
C25 C24 C45 119.91(19) . . ?
C25 C24 C23 133.7(2) . . ?
C45 C24 C23 106.31(18) . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C43 119.67(19) . . ?
C25 C26 C27 121.5(2) . . ?
C43 C26 C27 118.78(19) . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 Se79 119.45(17) . . ?
C26 C27 Se79 119.53(16) . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 C86 121.7(2) . . ?
C29 C28 C86 118.2(2) . . ?
C30 C29 C42 119.6(2) . . ?
C30 C29 C28 120.3(2) . . ?
C42 C29 C28 119.8(2) . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C48 119.6(2) . . ?
C30 C31 C32 122.0(3) . . ?
C48 C31 C32 118.3(3) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 122.6(3) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C49 118.6(3) . . ?
C35 C34 C33 123.2(3) . . ?
C49 C34 C33 118.2(3) . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C49 C38 C37 119.4(3) . . ?
C49 C38 C39 118.3(2) . . ?
C37 C38 C39 122.2(3) . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 122.3(2) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C48 C41 C42 119.2(2) . . ?
C48 C41 C40 117.0(2) . . ?
C42 C41 C40 123.2(2) . . ?
C29 C42 C41 118.6(2) . . ?
C29 C42 C43 117.9(2) . . ?
C41 C42 C43 123.5(2) . . ?
C44 C43 C26 119.61(19) . . ?
C44 C43 C42 121.3(2) . . ?
C26 C43 C42 119.00(19) . . ?
C45 C44 C43 118.9(2) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 N1 129.1(2) . . ?
C44 C45 C24 121.42(19) . . ?
N1 C45 C24 109.52(18) . . ?
C6 C46 C16 119.8(2) . . ?
C6 C46 C47 120.9(2) . . ?
C16 C46 C47 119.2(2) . . ?
C9 C47 C46 120.8(2) . . ?
C9 C47 C13 119.3(3) . . ?
C46 C47 C13 119.8(3) . . ?
C31 C48 C41 119.8(2) . . ?
C31 C48 C49 120.1(2) . . ?
C41 C48 C49 120.1(2) . . ?
C38 C49 C34 119.3(3) . . ?
C38 C49 C48 120.6(2) . . ?
C34 C49 C48 120.1(3) . . ?
N1 C50 C51 112.36(19) . . ?
N1 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
N1 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 C52 114.2(2) . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 Si53 114.53(19) . . ?
C51 C52 H52A 108.6 . . ?
Si53 C52 H52A 108.6 . . ?
C51 C52 H52B 108.6 . . ?
Si53 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C62 Si53 C52 109.02(18) . . ?
C62 Si53 C54 109.6(2) . . ?
C52 Si53 C54 107.62(15) . . ?
C62 Si53 C58 112.2(3) . . ?
C52 Si53 C58 107.3(3) . . ?
C54 Si53 C58 110.9(2) . . ?
C55 C54 Si53 114.8(2) . . ?
C55 C54 H54A 108.6 . . ?
Si53 C54 H54A 108.6 . . ?
C55 C54 H54B 108.6 . . ?
Si53 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
C56 C55 C54 115.7(3) . . ?
C56 C55 H55A 108.4 . . ?
C54 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C54 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C57 C56 C55 112.4(4) . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59N C58 C59 47.5(14) . . ?
C59N C58 Si53 139.3(15) . . ?
C59 C58 Si53 118.6(6) . . ?
C59N C58 H58A 111.5 . . ?
C59 C58 H58A 106.5 . . ?
Si53 C58 H58A 109.2 . . ?
C59N C58 H58B 61.7 . . ?
C59 C58 H58B 108.4 . . ?
Si53 C58 H58B 106.6 . . ?
H58A C58 H58B 107.1 . . ?
C60 C59 C58 118.3(9) . . ?
C60 C59 H59A 102.7 . . ?
C58 C59 H59A 108.5 . . ?
C60 C59 H59B 110.3 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 H59C 110.3 . . ?
C58 C59 H59C 74.3 . . ?
H59A C59 H59C 140.6 . . ?
H59B C59 H59C 40.7 . . ?
C59 C60 C61 116.9(16) . . ?
C59 C60 H60A 105.5 . . ?
C61 C60 H60A 101.6 . . ?
C59 C60 H60B 113.1 . . ?
C61 C60 H60B 111.6 . . ?
H60A C60 H60B 106.8 . . ?
C59 C60 H60C 124.9 . . ?
C61 C60 H60C 97.8 . . ?
H60A C60 H60C 21.6 . . ?
H60B C60 H60C 88.9 . . ?
C59 C60 H60D 129.1 . . ?
C61 C60 H60D 24.7 . . ?
H60A C60 H60D 112.7 . . ?
H60B C60 H60D 87.1 . . ?
H60C C60 H60D 100.5 . . ?
C60 C61 H61A 109.9 . . ?
C60 C61 H61B 114.4 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 104.0 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61 H60D 47.3 . . ?
H61A C61 H60D 82.2 . . ?
H61B C61 H60D 161.7 . . ?
H61C C61 H60D 78.3 . . ?
C60 C61 H61F 105.5 . . ?
H61A C61 H61F 100.9 . . ?
H61B C61 H61F 17.1 . . ?
H61C C61 H61F 126.5 . . ?
H60D C61 H61F 150.3 . . ?
C58 C59N C60N 138(2) . . ?
C58 C59N H58B 54.4 . . ?
C60N C59N H58B 135.0 . . ?
C58 C59N H59B 102.8 . . ?
C60N C59N H59B 92.3 . . ?
H58B C59N H59B 130.8 . . ?
C58 C59N H59C 102.4 . . ?
C60N C59N H59C 106.2 . . ?
H58B C59N H59C 111.6 . . ?
H59B C59N H59C 23.1 . . ?
C58 C59N H59D 104.8 . . ?
C60N C59N H59D 97.0 . . ?
H58B C59N H59D 50.4 . . ?
H59B C59N H59D 126.2 . . ?
H59C C59N H59D 105.3 . . ?
C61N C60N C59N 107(2) . . ?
C61N C60N H60A 90.2 . . ?
C59N C60N H60A 97.5 . . ?
C61N C60N H60B 145.1 . . ?
C59N C60N H60B 103.0 . . ?
H60A C60N H60B 68.7 . . ?
C61N C60N H61A 67.2 . . ?
C59N C60N H61A 136.7 . . ?
H60A C60N H61A 124.7 . . ?
H60B C60N H61A 101.4 . . ?
C61N C60N H61B 54.2 . . ?
C59N C60N H61B 80.4 . . ?
H60A C60N H61B 140.6 . . ?
H60B C60N H61B 150.4 . . ?
H61A C60N H61B 61.4 . . ?
C61N C60N H60C 100.8 . . ?
C59N C60N H60C 110.3 . . ?
H60A C60N H60C 20.3 . . ?
H60B C60N H60C 51.6 . . ?
H61A C60N H60C 112.9 . . ?
H61B C60N H60C 155.0 . . ?
C61N C60N H60D 111.0 . . ?
C59N C60N H60D 114.5 . . ?
H60A C60N H60D 132.4 . . ?
H60B C60N H60D 70.2 . . ?
H61A C60N H60D 44.5 . . ?
H61B C60N H60D 81.5 . . ?
H60C C60N H60D 112.0 . . ?
C61N C60N H61F 41.9 . . ?
C59N C60N H61F 84.3 . . ?
H60A C60N H61F 128.5 . . ?
H60B C60N H61F 160.9 . . ?
H61A C60N H61F 62.9 . . ?
H61B C60N H61F 12.6 . . ?
H60C C60N H61F 142.5 . . ?
H60D C60N H61F 90.6 . . ?
C60N C61N H60A 46.7 . . ?
C60N C61N H61A 74.9 . . ?
H60A C61N H61A 104.7 . . ?
C60N C61N H61B 83.9 . . ?
H60A C61N H61B 128.0 . . ?
H61A C61N H61B 69.4 . . ?
C60N C61N H60C 38.8 . . ?
H60A C61N H60C 14.2 . . ?
H61A C61N H60C 90.5 . . ?
H61B C61N H60C 122.8 . . ?
C60N C61N H61D 128.9 . . ?
H60A C61N H61D 111.3 . . ?
H61A C61N H61D 68.2 . . ?
H61B C61N H61D 113.2 . . ?
H60C C61N H61D 106.7 . . ?
C60N C61N H61E 104.0 . . ?
H60A C61N H61E 71.4 . . ?
H61A C61N H61E 174.7 . . ?
H61B C61N H61E 115.8 . . ?
H60C C61N H61E 85.6 . . ?
H61D C61N H61E 109.5 . . ?
C60N C61N H61F 93.9 . . ?
H60A C61N H61F 136.0 . . ?
H61A C61N H61F 75.8 . . ?
H61B C61N H61F 10.7 . . ?
H60C C61N H61F 132.6 . . ?
H61D C61N H61F 109.5 . . ?
H61E C61N H61F 109.5 . . ?
C63N C62 C63 38.2(5) . . ?
C63N C62 Si53 131.5(6) . . ?
C63 C62 Si53 106.2(5) . . ?
C63N C62 H62A 113.0 . . ?
C63 C62 H62A 108.1 . . ?
Si53 C62 H62A 109.6 . . ?
C63N C62 H62B 79.3 . . ?
C63 C62 H62B 116.1 . . ?
Si53 C62 H62B 108.8 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 109.2(7) . . ?
C64 C63 H63A 109.8 . . ?
C62 C63 H63A 109.8 . . ?
C64 C63 H63B 109.9 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.3 . . ?
C65 C64 C63 115.9(10) . . ?
C65 C64 H64A 108.3 . . ?
C63 C64 H64A 108.3 . . ?
C65 C64 H64B 108.3 . . ?
C63 C64 H64B 108.3 . . ?
H64A C64 H64B 107.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64N C63N C62 111.3(12) . . ?
C64N C63N H63C 109.4 . . ?
C62 C63N H63C 109.4 . . ?
C64N C63N H63D 109.4 . . ?
C62 C63N H63D 109.4 . . ?
H63C C63N H63D 108.0 . . ?
C63N C64N C65N 126.3(14) . . ?
C63N C64N H64C 105.7 . . ?
C65N C64N H64C 105.8 . . ?
C63N C64N H64D 105.7 . . ?
C65N C64N H64D 105.7 . . ?
H64C C64N H64D 106.2 . . ?
C64N C65N H65D 109.5 . . ?
C64N C65N H65E 109.5 . . ?
H65D C65N H65E 109.5 . . ?
C64N C65N H65F 109.4 . . ?
H65D C65N H65F 109.5 . . ?
H65E C65N H65F 109.5 . . ?
C67 Se66 C20 103.58(11) . . ?
C68 C67 C72 119.7(3) . . ?
C68 C67 Se66 124.1(2) . . ?
C72 C67 Se66 116.1(3) . . ?
C69 C68 C67 119.5(3) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C70 C69 C68 120.9(4) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C71 119.5(4) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 H70 120.3 . . ?
C72 C71 C70 120.4(4) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C67 120.0(4) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C78 C73 C74 118.3(3) . . ?
C78 C73 C19 120.2(2) . . ?
C74 C73 C19 121.5(3) . . ?
C73 C74 C75 120.7(4) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C76 C75 C74 120.4(4) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C77 C76 C75 119.5(3) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C76 C77 C78 120.9(4) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C77 120.2(3) . . ?
C73 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C80 Se79 C27 98.17(10) . . ?
C81 C80 C85 118.7(3) . . ?
C81 C80 Se79 123.8(2) . . ?
C85 C80 Se79 117.5(3) . . ?
C82 C81 C80 120.2(3) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C81 C82 C83 120.2(4) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C84 C83 C82 119.8(4) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C83 C84 C85 121.4(4) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C80 C85 C84 119.8(4) . . ?
C80 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C91 C86 C87 118.7(3) . . ?
C91 C86 C28 121.7(2) . . ?
C87 C86 C28 119.6(3) . . ?
C86 C87 C88 120.7(3) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 H87 119.6 . . ?
C89 C88 C87 120.3(3) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 120.5(3) . . ?
C88 C89 H89 119.7 . . ?
C90 C89 H89 119.7 . . ?
C89 C90 C91 119.6(4) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 H90 120.2 . . ?
C86 C91 C90 120.1(3) . . ?
C86 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C1S Cl3 Cl5 53.0(7) . . ?
C1S Cl3 Cl2 44.3(6) . . ?
Cl5 Cl3 Cl2 94.5(5) . . ?
C1S Cl3 H1S3 31.2 . . ?
Cl5 Cl3 H1S3 29.0 . . ?
Cl2 Cl3 H1S3 66.6 . . ?
Cl4 C1S Cl3 148.6(12) . . ?
Cl4 C1S Cl2 98.2(10) . . ?
Cl3 C1S Cl2 92.1(9) . . ?
Cl4 C1S Cl5 76.6(9) . . ?
Cl3 C1S Cl5 81.8(9) . . ?
Cl2 C1S Cl5 155.4(12) . . ?
Cl4 C1S H1S1 64.2 . . ?
Cl3 C1S H1S1 111.0 . . ?
Cl2 C1S H1S1 38.8 . . ?
Cl5 C1S H1S1 122.0 . . ?
Cl4 C1S H1S2 102.4 . . ?
Cl3 C1S H1S2 108.0 . . ?
Cl2 C1S H1S2 84.7 . . ?
Cl5 C1S H1S2 119.9 . . ?
H1S1 C1S H1S2 109.4 . . ?
Cl4 C1S H1S3 116.6 . . ?
Cl3 C1S H1S3 32.8 . . ?
Cl2 C1S H1S3 110.7 . . ?
Cl5 C1S H1S3 54.0 . . ?
H1S1 C1S H1S3 108.4 . . ?
H1S2 C1S H1S3 134.4 . . ?
Cl4 C1S H1S4 113.4 . . ?
Cl3 C1S H1S4 91.1 . . ?
Cl2 C1S H1S4 107.8 . . ?
Cl5 C1S H1S4 96.2 . . ?
H1S1 C1S H1S4 137.3 . . ?
H1S2 C1S H1S4 28.0 . . ?
H1S3 C1S H1S4 109.4 . . ?
C1S Cl2 Cl3 43.7(6) . . ?
C1S Cl2 H1S1 32.7 . . ?
Cl3 Cl2 H1S1 65.6 . . ?
C1S Cl4 Cl5 57.3(8) . . ?
C1S Cl4 H1S1 36.0 . . ?
Cl5 Cl4 H1S1 85.4 . . ?
C1S Cl5 Cl4 46.1(7) . . ?
C1S Cl5 Cl3 45.2(7) . . ?
Cl4 Cl5 Cl3 89.0(7) . . ?
C1S Cl5 H1S3 30.6 . . ?
Cl4 Cl5 H1S3 71.1 . . ?
Cl3 Cl5 H1S3 18.6 . . ?
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
N1 C2 1.388(3) . ?
N1 C45 1.390(3) . ?
N1 C50 1.453(3) . ?
C2 C3 1.391(3) . ?
C2 C23 1.413(3) . ?
C3 C4 1.403(3) . ?
C3 H3 0.9300 . ?
C4 C21 1.441(3) . ?
C4 C5 1.458(3) . ?
C5 C18 1.414(3) . ?
C5 C6 1.439(3) . ?
C6 C46 1.423(3) . ?
C6 C7 1.437(4) . ?
C7 C8 1.358(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.437(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(4) . ?
C9 C47 1.403(4) . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.426(5) . ?
C13 C47 1.431(4) . ?
C14 C15 1.340(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.449(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(4) . ?
C16 C46 1.428(4) . ?
C17 C18 1.406(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.453(4) . ?
C19 C20 1.362(3) . ?
C19 C73 1.494(3) . ?
C20 C21 1.444(3) . ?
C20 Se66 1.932(2) . ?
C21 C22 1.409(3) . ?
C22 C23 1.375(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.448(3) . ?
C24 C25 1.378(3) . ?
C24 C45 1.415(3) . ?
C25 C26 1.405(3) . ?
C25 H25 0.9300 . ?
C26 C43 1.427(3) . ?
C26 C27 1.455(3) . ?
C27 C28 1.362(3) . ?
C27 Se79 1.925(2) . ?
C28 C29 1.460(3) . ?
C28 C86 1.488(3) . ?
C29 C30 1.405(3) . ?
C29 C42 1.414(3) . ?
C30 C31 1.383(4) . ?
C30 H30 0.9300 . ?
C31 C48 1.418(4) . ?
C31 C32 1.454(3) . ?
C32 C33 1.344(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.427(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(5) . ?
C34 C49 1.422(4) . ?
C35 C36 1.368(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.361(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.410(4) . ?
C37 H37 0.9300 . ?
C38 C49 1.405(4) . ?
C38 C39 1.424(4) . ?
C39 C40 1.355(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.434(4) . ?
C40 H40 0.9300 . ?
C41 C48 1.424(3) . ?
C41 C42 1.428(3) . ?
C42 C43 1.455(3) . ?
C43 C44 1.410(3) . ?
C44 C45 1.383(3) . ?
C44 H44 0.9300 . ?
C46 C47 1.429(4) . ?
C48 C49 1.428(4) . ?
C50 C51 1.528(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.529(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 Si53 1.885(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
Si53 C62 1.855(4) . ?
Si53 C54 1.887(4) . ?
Si53 C58 1.889(6) . ?
C54 C55 1.537(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.517(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.511(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59N 1.07(2) . ?
C58 C59 1.498(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.444(16) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 1.0801 . ?
C60 C61 1.63(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.7930 . ?
C60 H60D 1.2631 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 H60D 0.7165 . ?
C61 H61F 1.0809 . ?
C59N C60N 1.77(3) . ?
C59N H58B 1.0497 . ?
C59N H59B 1.5046 . ?
C59N H59C 0.9700 . ?
C59N H59D 0.9700 . ?
C60N C61N 1.00(2) . ?
C60N H60A 1.0691 . ?
C60N H60B 1.5846 . ?
C60N H61A 1.5774 . ?
C60N H61B 1.4918 . ?
C60N H60C 0.9700 . ?
C60N H60D 0.9700 . ?
C60N H61F 1.4337 . ?
C61N H60A 1.4682 . ?
C61N H61A 1.5063 . ?
C61N H61B 1.2163 . ?
C61N H60C 1.5193 . ?
C61N H61D 0.9600 . ?
C61N H61E 0.9600 . ?
C61N H61F 0.9600 . ?
C62 C63N 1.463(12) . ?
C62 C63 1.641(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.545(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.288(14) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C63N C64N 1.416(19) . ?
C63N H63C 0.9700 . ?
C63N H63D 0.9700 . ?
C64N C65N 1.60(2) . ?
C64N H64C 0.9700 . ?
C64N H64D 0.9700 . ?
C65N H65D 0.9600 . ?
C65N H65E 0.9600 . ?
C65N H65F 0.9600 . ?
Se66 C67 1.911(3) . ?
C67 C68 1.385(4) . ?
C67 C72 1.397(4) . ?
C68 C69 1.386(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.367(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.397(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.366(6) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C78 1.368(4) . ?
C73 C74 1.376(4) . ?
C74 C75 1.384(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.354(6) . ?
C75 H75 0.9300 . ?
C76 C77 1.352(6) . ?
C76 H76 0.9300 . ?
C77 C78 1.390(5) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
Se79 C80 1.918(3) . ?
C80 C81 1.374(5) . ?
C80 C85 1.375(4) . ?
C81 C82 1.368(5) . ?
C81 H81 0.9300 . ?
C82 C83 1.380(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.317(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.382(7) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 C91 1.369(4) . ?
C86 C87 1.385(4) . ?
C87 C88 1.389(4) . ?
C87 H87 0.9300 . ?
C88 C89 1.333(6) . ?
C88 H88 0.9300 . ?
C89 C90 1.382(6) . ?
C89 H89 0.9300 . ?
C90 C91 1.401(4) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
Cl3 C1S 1.668(17) . ?
Cl3 Cl5 2.328(19) . ?
Cl3 Cl2 2.415(11) . ?
Cl3 H1S3 1.0062 . ?
C1S Cl4 1.609(18) . ?
C1S Cl2 1.687(17) . ?
C1S Cl5 1.88(2) . ?
C1S H1S1 0.9604 . ?
C1S H1S2 0.9614 . ?
C1S H1S3 0.9609 . ?
C1S H1S4 0.9594 . ?
Cl2 H1S1 1.1152 . ?
Cl4 Cl5 2.17(2) . ?
Cl4 H1S1 1.4726 . ?
Cl5 H1S3 1.5279 . ?
