# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_A501
_database_code_depnum_ccdc_archive 'CCDC 2008284'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         'C27 H20 Te'
_chemical_formula_sum            'C27 H20 Te'
_chemical_formula_weight         472.06
_chemical_oxdiff_formula         'C108 H80 Te4 '
_chemical_oxdiff_usercomment     'from Pavel'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Te -0.41596 1.76393 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200023651
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.1677(4)
_cell_length_b                   7.6561(2)
_cell_length_c                   17.3557(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.196(3)
_cell_angle_gamma                90
_cell_volume                     2028.87(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20170
_cell_measurement_temperature    140.0(1)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      3.5
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.96807
_exptl_absorpt_correction_T_min  0.87585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.5453
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_F_000             936
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25788
_diffrn_reflns_theta_full        31.0
_diffrn_reflns_theta_max         32.4
_diffrn_reflns_theta_min         3.5
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.8340
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   1.00   0.50   15.00    --   -9.34 -77.00 120.00   76
  2  ω    -15.00  23.00   0.50   15.00    --   -9.34 -99.00 150.00   76
  3  ω    -14.00  12.00   0.50   15.00    --   -9.34 -99.00 -30.00   52
  4  ω    -25.00  43.00   0.50   15.00    --    8.72-100.00 -55.00  136
  5  ω    -22.00  19.00   0.50   15.00    --   -9.34-100.00 -55.00   82
  6  ω    -12.00  13.00   0.50   15.00    --   -9.34 -99.00-150.00   50
  7  ω    -66.00  -2.00   0.50   15.00    --    8.72 -19.00-150.00  128
  8  ω    -43.00 -17.00   0.50   15.00    --   -9.34 100.00  49.00   52
  9  ω    -13.00  33.00   0.50   15.00    --    8.72  77.00 150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0079764000
_diffrn_orient_matrix_UB_12      -0.0880046000
_diffrn_orient_matrix_UB_13      -0.0131273000
_diffrn_orient_matrix_UB_21      -0.0424883000
_diffrn_orient_matrix_UB_22      0.0051942000
_diffrn_orient_matrix_UB_23      0.0033020000
_diffrn_orient_matrix_UB_31      -0.0169724000
_diffrn_orient_matrix_UB_32      0.0285047000
_diffrn_orient_matrix_UB_33      -0.0411211000
_diffrn_oxdiff_digest_frames     
;
0161e2d5415bbfb38c1055e4961f96f67a000257011
;
_diffrn_oxdiff_digest_hkl        
;
01afa970e8ea41e034b4d59d6ff293d83a0a3a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5669
_reflns_number_total             6094
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.5
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.6976
_refine_diff_density_min         -0.5749
_refine_diff_density_rms         0.0681
_refine_ls_d_res_high            0.6628
_refine_ls_d_res_low             5.6811
_refine_ls_goodness_of_fit_ref   1.0435
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      1.0435
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.9605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0530
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C1(H1), C17(H17), C8(H8), C13(H13), C7(H7), C5(H5), C6(H6), C4(H4),
 C20(H20), C16(H16), C24(H24), C14(H14), C3(H3), C15(H15), C23(H23), C21(H21)
2.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Te18 Te 0.755714(6) 1.074284(11) 0.344568(5) 0.02351(3) Uani 1.000000 .
C9 C 0.75936(8) 0.87750(17) 0.25873(7) 0.0199(2) Uani 1.000000 .
C19 C 0.62779(9) 1.02226(17) 0.34544(7) 0.0212(2) Uani 1.000000 .
C10 C 0.80705(8) 0.72897(17) 0.28643(7) 0.0193(2) Uani 1.000000 .
C12 C 0.85313(9) 0.70002(17) 0.37565(7) 0.0218(2) Uani 1.000000 .
C8A C 0.71243(9) 0.90278(17) 0.17235(8) 0.0207(2) Uani 1.000000 .
C10A C 0.81442(8) 0.59645(16) 0.22932(8) 0.0197(2) Uani 1.000000 .
C25 C 0.59231(10) 1.1370(2) 0.38846(9) 0.0303(3) Uani 1.000000 .
H25 H 0.62543(10) 1.2306(2) 0.41645(9) 0.0364(3) Uiso 1.000000 R
C1 C 0.86539(9) 0.44494(17) 0.25693(9) 0.0231(2) Uani 1.000000 .
H1 H 0.89139(9) 0.42743(17) 0.31273(9) 0.0278(3) Uiso 1.000000 R
C17 C 0.93540(10) 0.7712(2) 0.41466(9) 0.0299(3) Uani 1.000000 .
H17 H 0.96402(10) 0.8331(2) 0.38478(9) 0.0359(3) Uiso 1.000000 R
C8 C 0.66143(10) 1.05313(19) 0.14238(9) 0.0277(3) Uani 1.000000 .
H8 H 0.65973(10) 1.14169(19) 0.17851(9) 0.0333(3) Uiso 1.000000 R
C4B C 0.71645(8) 0.77153(18) 0.11599(7) 0.0215(2) Uani 1.000000 .
C2 C 0.87774(10) 0.32198(18) 0.20349(9) 0.0276(3) Uani 1.000000 .
C13 C 0.81194(10) 0.60426(19) 0.42085(9) 0.0282(3) Uani 1.000000 .
H13 H 0.75762(10) 0.55353(19) 0.39492(9) 0.0339(3) Uiso 1.000000 R
C4A C 0.77173(9) 0.62049(18) 0.14459(8) 0.0220(2) Uani 1.000000 .
C7 C 0.61406(11) 1.0715(2) 0.06070(9) 0.0313(3) Uani 1.000000 .
H7 H 0.58115(11) 1.1720(2) 0.04225(9) 0.0375(4) Uiso 1.000000 R
C5 C 0.66558(9) 0.7932(2) 0.03255(8) 0.0276(3) Uani 1.000000 .
H5 H 0.66628(9) 0.7063(2) -0.00465(8) 0.0331(3) Uiso 1.000000 R
C6 C 0.61550(10) 0.9394(2) 0.00566(9) 0.0309(3) Uani 1.000000 .
H6 H 0.58248(10) 0.9506(2) -0.04920(9) 0.0370(4) Uiso 1.000000 R
C11 C 0.93239(11) 0.1607(2) 0.23359(11) 0.0371(3) Uani 1.000000 .
H11a H 0.9842(5) 0.1663(9) 0.2183(8) 0.0557(5) Uiso 1.000000 GR
H11b H 0.9486(8) 0.1543(10) 0.29192(14) 0.0557(5) Uiso 1.000000 GR
H11c H 0.8991(4) 0.0590(2) 0.2097(7) 0.0557(5) Uiso 1.000000 GR
C4 C 0.78672(11) 0.4956(2) 0.09062(9) 0.0310(3) Uani 1.000000 .
H4 H 0.76095(11) 0.5110(2) 0.03464(9) 0.0373(4) Uiso 1.000000 R
C20 C 0.57883(12) 0.8818(2) 0.30519(10) 0.0354(3) Uani 1.000000 .
H20 H 0.60240(12) 0.8034(2) 0.27712(10) 0.0424(4) Uiso 1.000000 R
C16 C 0.97506(11) 0.7500(2) 0.49869(10) 0.0399(4) Uani 1.000000 .
H16 H 1.02996(11) 0.7982(2) 0.52477(10) 0.0479(5) Uiso 1.000000 R
C24 C 0.50796(11) 1.1123(2) 0.38972(11) 0.0369(3) Uani 1.000000 .
H24 H 0.48465(11) 1.1895(2) 0.41854(11) 0.0442(4) Uiso 1.000000 R
C14 C 0.85175(13) 0.5841(2) 0.50477(10) 0.0365(4) Uani 1.000000 .
H14 H 0.82368(13) 0.5213(2) 0.53484(10) 0.0438(4) Uiso 1.000000 R
C3 C 0.83869(11) 0.3521(2) 0.11942(10) 0.0334(3) Uani 1.000000 .
H3 H 0.84823(11) 0.2732(2) 0.08249(10) 0.0401(4) Uiso 1.000000 R
C15 C 0.93289(13) 0.6574(3) 0.54317(9) 0.0418(4) Uani 1.000000 .
H15 H 0.95927(13) 0.6445(3) 0.59921(9) 0.0502(5) Uiso 1.000000 R
C23 C 0.45822(12) 0.9738(3) 0.34842(11) 0.0399(4) Uani 1.000000 .
H23 H 0.40121(12) 0.9582(3) 0.34852(11) 0.0479(4) Uiso 1.000000 R
C21 C 0.49426(13) 0.8582(3) 0.30680(12) 0.0461(5) Uani 1.000000 .
H21 H 0.46138(13) 0.7636(3) 0.27961(12) 0.0554(5) Uiso 1.000000 R


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
Te18 C9 2.1331(12) . ?
Te18 C19 2.1112(14) . ?
C9 C10 1.3693(17) . ?
C9 C8A 1.4536(17) . ?
C19 C25 1.3930(18) . ?
C19 C20 1.381(2) . ?
C10 C12 1.4979(17) . ?
C10 C10A 1.4504(17) . ?
C12 C17 1.390(2) . ?
C12 C13 1.393(2) . ?
C8A C8 1.4119(18) . ?
C8A C4B 1.4187(18) . ?
C10A C1 1.4122(18) . ?
C10A C4A 1.4161(17) . ?
C25 H25 0.9300 . ?
C25 C24 1.384(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.3814(19) . ?
C17 H17 0.9300 . ?
C17 C16 1.396(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.379(2) . ?
C4B C4A 1.4459(19) . ?
C4B C5 1.4205(17) . ?
C2 C11 1.508(2) . ?
C2 C3 1.405(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(2) . ?
C4A C4 1.4138(19) . ?
C7 H7 0.9300 . ?
C7 C6 1.397(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(2) . ?
C6 H6 0.9300 . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.374(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(3) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?
C23 C21 1.386(2) . ?
C21 H21 0.9300 . ?

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
C19 Te18 C9 97.11(5) . . ?
C10 C9 Te18 118.89(9) . . ?
C8A C9 Te18 120.09(9) . . ?
C8A C9 C10 121.02(11) . . ?
C25 C19 Te18 117.50(10) . . ?
C20 C19 Te18 122.90(10) . . ?
C20 C19 C25 119.59(13) . . ?
C12 C10 C9 121.13(11) . . ?
C10A C10 C9 120.29(11) . . ?
C10A C10 C12 118.57(11) . . ?
C17 C12 C10 121.09(12) . . ?
C13 C12 C10 119.53(12) . . ?
C13 C12 C17 119.36(13) . . ?
C8 C8A C9 122.15(12) . . ?
C4B C8A C9 119.35(11) . . ?
C4B C8A C8 118.50(12) . . ?
C1 C10A C10 120.83(12) . . ?
C4A C10A C10 119.82(11) . . ?
C4A C10A C1 119.34(12) . . ?
H25 C25 C19 119.88(9) . . ?
C24 C25 C19 120.25(14) . . ?
C24 C25 H25 119.88(9) . . ?
H1 C1 C10A 119.04(8) . . ?
C2 C1 C10A 121.93(13) . . ?
C2 C1 H1 119.04(9) . . ?
H17 C17 C12 120.00(8) . . ?
C16 C17 C12 120.01(15) . . ?
C16 C17 H17 120.00(11) . . ?
H8 C8 C8A 119.28(8) . . ?
C7 C8 C8A 121.43(14) . . ?
C7 C8 H8 119.28(9) . . ?
C4A C4B C8A 119.54(11) . . ?
C5 C4B C8A 118.53(12) . . ?
C5 C4B C4A 121.93(12) . . ?
C11 C2 C1 121.52(14) . . ?
C3 C2 C1 118.06(13) . . ?
C3 C2 C11 120.41(13) . . ?
H13 C13 C12 119.84(8) . . ?
C14 C13 C12 120.32(15) . . ?
C14 C13 H13 119.84(10) . . ?
C4B C4A C10A 119.71(11) . . ?
C4 C4A C10A 117.97(13) . . ?
C4 C4A C4B 122.31(12) . . ?
H7 C7 C8 119.98(9) . . ?
C6 C7 C8 120.04(14) . . ?
C6 C7 H7 119.98(8) . . ?
H5 C5 C4B 119.27(8) . . ?
C6 C5 C4B 121.46(13) . . ?
C6 C5 H5 119.27(8) . . ?
C5 C6 C7 119.97(13) . . ?
H6 C6 C7 120.02(8) . . ?
H6 C6 C5 120.02(8) . . ?
H11a C11 C2 109.5 . . ?
H11b C11 C2 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C2 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H4 C4 C4A 119.43(8) . . ?
C3 C4 C4A 121.15(13) . . ?
C3 C4 H4 119.43(9) . . ?
H20 C20 C19 120.14(8) . . ?
C21 C20 C19 119.71(14) . . ?
C21 C20 H20 120.14(10) . . ?
H16 C16 C17 119.94(11) . . ?
C15 C16 C17 120.13(16) . . ?
C15 C16 H16 119.94(9) . . ?
H24 C24 C25 119.82(9) . . ?
C23 C24 C25 120.36(14) . . ?
C23 C24 H24 119.82(10) . . ?
H14 C14 C13 120.05(10) . . ?
C15 C14 C13 119.90(16) . . ?
C15 C14 H14 120.05(9) . . ?
C4 C3 C2 121.43(13) . . ?
H3 C3 C2 119.28(8) . . ?
H3 C3 C4 119.28(8) . . ?
C14 C15 C16 120.27(14) . . ?
H15 C15 C16 119.87(9) . . ?
H15 C15 C14 119.87(9) . . ?
H23 C23 C24 120.39(10) . . ?
C21 C23 C24 119.22(16) . . ?
C21 C23 H23 120.39(10) . . ?
C23 C21 C20 120.84(15) . . ?
H21 C21 C20 119.58(9) . . ?
H21 C21 C23 119.58(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.447
_oxdiff_exptl_absorpt_empirical_full_min 0.246
####################################################################### 
# 
# 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_A546new
_database_code_depnum_ccdc_archive 'CCDC 2008285'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-03-01
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         'C27 H17 N Se'
_chemical_formula_sum            'C27 H17 N Se'
_chemical_formula_weight         434.40
_chemical_absolute_configuration ad
_chemical_oxdiff_formula         'C108 H68 N4 Se4'
_chemical_oxdiff_usercomment     'from Pavel'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           ' P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      33
_cell_length_a                   15.83567(8)
_cell_length_b                   15.85744(8)
_cell_length_c                   7.87700(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1978.020(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18777
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      76.9820
_cell_measurement_theta_min      3.9390
_exptl_absorpt_coefficient_mu    2.651
_exptl_absorpt_correction_T_max  0.96704
_exptl_absorpt_correction_T_min  0.73145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4586
_exptl_crystal_F_000             880
_exptl_crystal_colour            'Yellow '
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02

_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20221
_diffrn_reflns_theta_full        75.0
_diffrn_reflns_theta_max         77.24
_diffrn_reflns_theta_min         3.95
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.8213
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  22.00   0.50    0.25    --  -49.35  23.00-136.00  102
  2  ω    -93.00 -67.00   0.50    0.25    --  -84.25 128.00  79.00   52
  3  ω   -141.00-116.00   0.50    0.25    --  -84.25 -23.00  58.00   50
  4  ω    144.00 170.00   0.50    0.25    --  105.75 128.00  79.00   52
  5  ω     90.00 129.00   0.50    0.25    --  105.75 128.00  79.00   78
  6  ω     69.00  95.00   0.50    0.25    --  105.75-102.00-101.00   52
  7  ω    -21.00  19.00   0.50    0.25    --  -49.35  19.00   0.00   80
  8  ω   -116.00 -88.00   0.50    0.25    --  -49.35-125.00 120.00   56
  9  ω   -117.00 -88.00   0.50    0.25    --  -49.35 -77.00 150.00   58
 10  ω   -120.00 -95.00   0.50    0.25    --  -49.35 -77.00 -60.00   50
 11  ω    -17.00  26.00   0.50    0.25    --   49.66 -19.00 -30.00   86
 12  ω    121.00 167.00   0.50    0.25    --  105.75 125.00  90.00   92
 13  ω    146.00 177.00   0.50    0.25    --  105.75 125.00 120.00   62
 14  ω     36.00  71.00   0.50    0.25    --  105.75 -61.00  60.00   70
 15  ω     92.00 119.00   0.50    0.25    --  105.75 125.00 120.00   54
 16  ω    147.00 172.00   0.50    0.25    --  105.75  15.00   0.00   50
 17  ω     88.00 147.00   0.50    0.25    --  105.75  77.00  30.00  118
 18  ω     35.00  65.00   0.50    0.25    --  105.75 -77.00  60.00   60
 19  ω     80.00 105.00   0.50    0.25    --  105.75 -77.00  60.00   50
 20  ω     78.00 104.00   0.50    0.25    --  105.75 -94.00-150.00   52
 21  ω     43.00  68.00   0.50    0.25    --  105.75 -61.00 -90.00   50
 22  ω     64.00  90.00   0.50    0.25    --  105.75-125.00  30.00   52
 23  ω    122.00 165.00   0.50    0.25    --  105.75 125.00-120.00   86
 24  ω     61.00 100.00   0.50    0.25    --  105.75 -77.00  30.00   78
 25  ω     42.00  68.00   0.50    0.25    --  105.75 -81.00-167.72   52
 26  ω    100.00 127.00   0.50    0.25    --  105.75 -81.00-167.72   54
 27  ω     40.00  65.00   0.50    0.25    --  105.75 -61.00 -60.00   50
 28  ω    123.00 161.00   0.50    0.25    --  105.75  15.00  90.00   76
 29  ω     78.00 132.00   0.50    0.25    --  105.75 148.00 153.56  108
 30  ω     40.00  65.00   0.50    0.25    --  105.75 -77.00 -90.00   50
 31  ω     75.00 101.00   0.50    0.25    --  105.75 -77.00 -90.00   52
 32  ω     38.00  63.00   0.50    0.25    --  105.75 -77.00 -30.00   50
 33  ω     34.00  82.00   0.50    0.25    --  105.75 -77.00 150.00   96
 34  ω     40.00  66.00   0.50    0.25    --  105.75 -94.00-150.00   52
 35  ω     98.00 123.00   0.50    0.25    --  105.75  77.00-180.00   50
 36  ω    100.00 178.00   0.50    0.25    --  105.75  15.00 -60.00  156
 37  ω     35.00  87.00   0.50    0.25    --  105.75 -94.00  30.00  104
 38  ω     37.00  66.00   0.50    0.25    --  105.75 -61.00 -30.00   58
 39  ω    102.00 127.00   0.50    0.25    --  105.75   0.00-180.00   50
 40  ω    124.00 153.00   0.50    0.25    --  105.75   0.00   0.00   58
 41  ω    112.00 138.00   0.50    0.25    --  105.75  23.00-136.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0725789000
_diffrn_orient_matrix_UB_12      -0.0606087000
_diffrn_orient_matrix_UB_13      0.0455934000
_diffrn_orient_matrix_UB_21      0.0645879000
_diffrn_orient_matrix_UB_22      0.0703381000
_diffrn_orient_matrix_UB_23      -0.0367214000
_diffrn_orient_matrix_UB_31      -0.0050261000
_diffrn_orient_matrix_UB_32      0.0286213000
_diffrn_orient_matrix_UB_33      0.1865870000
_diffrn_oxdiff_digest_frames     
;
01845d136f852998c3f8457f4f045b4c3000072ab60
;
_diffrn_oxdiff_digest_hkl        
;
01199cb2a695c653d044f5e38df3fed12fc049
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.615
_reflns_limit_h_max              20
_reflns_limit_h_min              -19
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              9
_reflns_limit_l_min              -7
_reflns_number_gt                3405
_reflns_number_total             3428
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.2673
_refine_diff_density_min         -0.5366
_refine_diff_density_rms         0.0462
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.005(14)
_refine_ls_d_res_high            0.7904
_refine_ls_d_res_low             11.2052
_refine_ls_goodness_of_fit_ref   1.0500
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.0500
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+0.1930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0861
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C25(H25), C23(H23), C1(H1), C6(H6), C15(H15), C8(H8),
 C3(H3), C19(H19), C24(H24), C7(H7), C16(H16), C21(H21), C18(H18), C22(H22),
 C5(H5)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Se13 Se -0.733347(12) -0.410599(12) -0.59660(3) 0.02740(10) Uani 1.000000 .
C14 C -0.81835(11) -0.32415(11) -0.5953(3) 0.0236(4) Uani 1.000000 .
C4 C -0.87882(11) -0.67205(12) -0.0951(4) 0.0288(4) Uani 1.000000 .
H4 H -0.92499(11) -0.70522(12) -0.1245(4) 0.0346(5) Uiso 1.000000 R
N12 N -0.69227(14) -0.66458(15) 0.3841(3) 0.0425(5) Uani 1.000000 .
C17 C -0.93393(12) -0.19233(12) -0.5940(4) 0.0307(4) Uani 1.000000 .
H17 H -0.97264(12) -0.14822(12) -0.5934(4) 0.0369(5) Uiso 1.000000 R
C25 C -0.68567(15) -0.37894(15) -0.1149(4) 0.0368(5) Uani 1.000000 .
H25 H -0.74025(15) -0.36403(15) -0.0833(4) 0.0441(6) Uiso 1.000000 R
C10a C -0.78034(13) -0.55932(13) -0.1632(3) 0.0217(4) Uani 1.000000 .
C23 C -0.53579(16) -0.35614(17) -0.0977(4) 0.0448(6) Uani 1.000000 .
H23 H -0.48996(16) -0.32625(17) -0.0549(4) 0.0538(7) Uiso 1.000000 R
C1 C -0.74069(15) -0.57419(16) -0.0061(4) 0.0245(5) Uani 1.000000 .
H1 H -0.69458(15) -0.54145(16) 0.0256(4) 0.0294(6) Uiso 1.000000 R
C6 C -1.01104(14) -0.61755(14) -0.5612(4) 0.0351(6) Uani 1.000000 .
H6 H -1.06171(14) -0.64449(14) -0.5861(4) 0.0422(7) Uiso 1.000000 R
C2 C -0.76923(11) -0.63669(15) 0.1018(3) 0.0261(5) Uani 1.000000 .
C10 C -0.74733(14) -0.49745(13) -0.2815(3) 0.0234(4) Uani 1.000000 .
C15 C -0.82212(14) -0.26920(13) -0.7328(3) 0.0268(4) Uani 1.000000 .
H15 H -0.78651(14) -0.27677(13) -0.8254(3) 0.0322(5) Uiso 1.000000 R
C8 C -0.90070(14) -0.52014(13) -0.6403(3) 0.0295(5) Uani 1.000000 .
H8 H -0.87736(14) -0.48294(13) -0.7186(3) 0.0354(5) Uiso 1.000000 R
C3 C -0.83925(13) -0.68673(14) 0.0553(3) 0.0301(5) Uani 1.000000 .
H3 H -0.85816(13) -0.72938(14) 0.1269(3) 0.0362(6) Uiso 1.000000 R
C11 C -0.72634(13) -0.65182(16) 0.2600(4) 0.0305(5) Uani 1.000000 .
C19 C -0.87251(13) -0.31400(13) -0.4578(3) 0.0268(4) Uani 1.000000 .
H19 H -0.87016(13) -0.35103(13) -0.3663(3) 0.0322(5) Uiso 1.000000 R
C24 C -0.6172(2) -0.33324(18) -0.0530(4) 0.0461(7) Uani 1.000000 .
H24 H -0.6261(2) -0.28737(18) 0.0184(4) 0.0553(8) Uiso 1.000000 R
C7 C -0.97532(16) -0.56194(15) -0.6792(3) 0.0339(5) Uani 1.000000 .
H7 H -1.00150(16) -0.55302(15) -0.7833(3) 0.0407(6) Uiso 1.000000 R
C9 C -0.78432(13) -0.48732(13) -0.4366(3) 0.0229(4) Uani 1.000000 .
C4a C -0.85222(12) -0.60806(12) -0.2084(3) 0.0224(4) Uani 1.000000 .
C16 C -0.87974(14) -0.20263(13) -0.7306(3) 0.0296(5) Uani 1.000000 .
H16 H -0.88179(14) -0.16505(13) -0.8211(3) 0.0355(5) Uiso 1.000000 R
C21 C -0.59068(14) -0.46871(15) -0.2703(4) 0.0352(5) Uani 1.000000 .
H21 H -0.58122(14) -0.51349(15) -0.3441(4) 0.0423(6) Uiso 1.000000 R
C18 C -0.93037(13) -0.24774(13) -0.4585(3) 0.0293(4) Uani 1.000000 .
H18 H -0.96688(13) -0.24071(13) -0.3671(3) 0.0352(5) Uiso 1.000000 R
C22 C -0.52280(18) -0.42321(19) -0.2055(5) 0.0461(8) Uani 1.000000 .
H22 H -0.46803(18) -0.43827(19) -0.2354(5) 0.0553(9) Uiso 1.000000 R
C20 C -0.67275(13) -0.44713(12) -0.2244(3) 0.0255(4) Uani 1.000000 .
C8a C -0.86002(13) -0.53348(12) -0.4837(3) 0.0234(4) Uani 1.000000 .
C5 C -0.97164(12) -0.63244(13) -0.4092(3) 0.0293(5) Uani 1.000000 .
H5 H -0.99583(12) -0.66966(13) -0.3320(3) 0.0352(6) Uiso 1.000000 R
C4b C -0.89436(14) -0.59182(11) -0.3680(3) 0.0238(5) Uani 1.000000 .


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
Se13 C14 1.9212(18) . ?
Se13 C9 1.929(2) . ?
C14 C15 1.391(3) . ?
C14 C19 1.391(3) . ?
C4 C3 1.360(4) . ?
C4 C4a 1.415(3) . ?
N12 C11 1.135(4) . ?
C17 C16 1.386(4) . ?
C17 C18 1.384(4) . ?
C25 C24 1.393(3) . ?
C25 C20 1.398(3) . ?
C10a C1 1.408(4) . ?
C10a C10 1.451(3) . ?
C10a C4a 1.421(3) . ?
C23 C24 1.384(4) . ?
C23 C22 1.377(5) . ?
C1 C2 1.382(4) . ?
C6 C7 1.400(4) . ?
C6 C5 1.370(3) . ?
C2 C3 1.412(3) . ?
C2 C11 1.439(4) . ?
C10 C9 1.364(3) . ?
C10 C20 1.495(3) . ?
C15 C16 1.395(3) . ?
C8 C7 1.389(3) . ?
C8 C8a 1.408(3) . ?
C19 C18 1.394(3) . ?
C9 C8a 1.453(3) . ?
C4a C4b 1.446(3) . ?
C21 C22 1.392(4) . ?
C21 C20 1.392(3) . ?
C8a C4b 1.408(3) . ?
C5 C4b 1.421(3) . ?

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
C9 Se13 C14 98.82(9) . . ?
C15 C14 Se13 118.22(17) . . ?
C19 C14 Se13 121.24(17) . . ?
C19 C14 C15 120.48(18) . . ?
C4a C4 C3 122.33(19) . . ?
C18 C17 C16 119.93(19) . . ?
C20 C25 C24 120.3(2) . . ?
C10 C10a C1 121.2(2) . . ?
C4a C10a C1 119.1(2) . . ?
C4a C10a C10 119.7(2) . . ?
C22 C23 C24 119.9(2) . . ?
C2 C1 C10a 121.0(2) . . ?
C5 C6 C7 120.3(2) . . ?
C3 C2 C1 120.0(2) . . ?
C11 C2 C1 119.9(2) . . ?
C11 C2 C3 120.1(2) . . ?
C9 C10 C10a 120.0(2) . . ?
C20 C10 C10a 116.9(2) . . ?
C20 C10 C9 123.1(2) . . ?
C16 C15 C14 119.5(2) . . ?
C8a C8 C7 120.7(2) . . ?
C2 C3 C4 119.5(2) . . ?
C2 C11 N12 179.3(3) . . ?
C18 C19 C14 119.3(2) . . ?
C23 C24 C25 120.0(3) . . ?
C8 C7 C6 119.9(2) . . ?
C10 C9 Se13 118.67(16) . . ?
C8a C9 Se13 119.74(17) . . ?
C8a C9 C10 121.6(2) . . ?
C10a C4a C4 118.0(2) . . ?
C4b C4a C4 122.58(19) . . ?
C4b C4a C10a 119.37(19) . . ?
C15 C16 C17 120.2(2) . . ?
C20 C21 C22 119.9(3) . . ?
C19 C18 C17 120.6(2) . . ?
C21 C22 C23 120.8(3) . . ?
C10 C20 C25 118.89(19) . . ?
C21 C20 C25 119.1(2) . . ?
C21 C20 C10 121.9(2) . . ?
C9 C8a C8 121.7(2) . . ?
C4b C8a C8 119.29(19) . . ?
C4b C8a C9 119.0(2) . . ?
C4b C5 C6 120.9(2) . . ?
C8a C4b C4a 120.09(19) . . ?
C5 C4b C4a 121.0(2) . . ?
C5 C4b C8a 118.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.531
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_a557
_database_code_depnum_ccdc_archive 'CCDC 2008491'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2020-06-07 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H22 Se'
_chemical_formula_sum            'C34 H22 Se'
_chemical_formula_weight         509.51
_chemical_oxdiff_formula         'C136 H88 Se4 '
_chemical_oxdiff_usercomment     'A-557 from Pavel'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '

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

_cell_length_a                   9.2854(3)
_cell_length_b                   18.7578(6)
_cell_length_c                   14.0866(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.351(4)
_cell_angle_gamma                90.00
_cell_volume                     2387.20(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    4049
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Block
_exptl_crystal_colour            'Yellow '
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.92704
_exptl_absorpt_correction_T_min  0.71093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30743
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         33.68
_reflns_number_total             8062
_reflns_number_gt                6207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_refinement  'SHELXTL (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0489P)²+1.3735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8062
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8606(2) 0.76192(11) 0.64904(17) 0.0359(4) Uani 1 1 d . . .
H1 H 0.8837 0.7407 0.7103 0.043 Uiso 1 1 calc R . .
C2 C 0.9244(3) 0.82678(13) 0.6346(2) 0.0488(6) Uani 1 1 d . . .
H2 H 0.9905 0.8485 0.6863 0.059 Uiso 1 1 calc R . .
C3 C 0.8909(3) 0.85923(13) 0.5447(2) 0.0528(6) Uani 1 1 d . . .
H3 H 0.9367 0.9019 0.5353 0.063 Uiso 1 1 calc R . .
C4 C 0.7899(3) 0.82884(11) 0.46897(19) 0.0426(5) Uani 1 1 d . . .
H4 H 0.7655 0.8519 0.4090 0.051 Uiso 1 1 calc R . .
C4A C 0.72267(19) 0.76301(9) 0.48075(15) 0.0285(4) Uani 1 1 d . . .
C4B C 0.61244(18) 0.73139(9) 0.40133(14) 0.0249(3) Uani 1 1 d . . .
C5 C 0.5990(2) 0.75285(10) 0.30421(15) 0.0331(4) Uani 1 1 d . . .
H5 H 0.6632 0.7873 0.2903 0.040 Uiso 1 1 calc R . .
C6 C 0.4939(2) 0.72445(12) 0.22963(15) 0.0351(4) Uani 1 1 d . . .
H6 H 0.4870 0.7392 0.1657 0.042 Uiso 1 1 calc R . .
C7 C 0.3971(2) 0.67314(11) 0.25034(14) 0.0318(4) Uani 1 1 d . . .
H7 H 0.3235 0.6545 0.2002 0.038 Uiso 1 1 calc R . .
C8 C 0.4097(2) 0.64994(10) 0.34447(13) 0.0265(3) Uani 1 1 d . . .
H8 H 0.3455 0.6148 0.3567 0.032 Uiso 1 1 calc R . .
C8A C 0.51739(18) 0.67799(8) 0.42307(12) 0.0210(3) Uani 1 1 d . . .
C8B C 0.54596(18) 0.64788(8) 0.52167(12) 0.0197(3) Uani 1 1 d . . .
C9 C 0.44056(17) 0.60239(8) 0.55475(12) 0.0198(3) Uani 1 1 d . . .
C10 C 0.48633(17) 0.56286(8) 0.63841(12) 0.0207(3) Uani 1 1 d . . .
C10A C 0.63845(18) 0.56344(9) 0.69193(12) 0.0220(3) Uani 1 1 d . . .
C11 C 0.6928(2) 0.51625(10) 0.77018(14) 0.0275(3) Uani 1 1 d . . .
H11 H 0.6278 0.4855 0.7909 0.033 Uiso 1 1 calc R . .
C12 C 0.8405(2) 0.51518(12) 0.81613(15) 0.0336(4) Uani 1 1 d . . .
H12 H 0.8744 0.4840 0.8677 0.040 Uiso 1 1 calc R . .
C13 C 0.9398(2) 0.56087(12) 0.78557(15) 0.0364(4) Uani 1 1 d . . .
H13 H 1.0402 0.5587 0.8153 0.044 Uiso 1 1 calc R . .
C14 C 0.88974(19) 0.60877(11) 0.71199(14) 0.0307(4) Uani 1 1 d . . .
H14 H 0.9570 0.6388 0.6923 0.037 Uiso 1 1 calc R . .
C14A C 0.73695(18) 0.61356(9) 0.66506(12) 0.0227(3) Uani 1 1 d . . .
C14B C 0.68239(17) 0.66225(8) 0.58556(13) 0.0212(3) Uani 1 1 d . . .
C14C C 0.76098(18) 0.72800(9) 0.57137(14) 0.0257(3) Uani 1 1 d . . .
C15 C 0.27977(17) 0.60838(9) 0.50643(12) 0.0212(3) Uani 1 1 d . . .
C16 C 0.21159(19) 0.67429(10) 0.50688(14) 0.0272(3) Uani 1 1 d . . .
H16 H 0.2667 0.7131 0.5364 0.033 Uiso 1 1 calc R . .
C17 C 0.0621(2) 0.68302(11) 0.46376(17) 0.0364(4) Uani 1 1 d . . .
H17 H 0.0178 0.7274 0.4648 0.044 Uiso 1 1 calc R . .
C18 C -0.0207(2) 0.62570(12) 0.41919(16) 0.0378(5) Uani 1 1 d . . .
H18 H -0.1205 0.6315 0.3898 0.045 Uiso 1 1 calc R . .
C19 C 0.0459(2) 0.55972(11) 0.41855(14) 0.0319(4) Uani 1 1 d . . .
H19 H -0.0094 0.5212 0.3885 0.038 Uiso 1 1 calc R . .
C20 C 0.19583(19) 0.55070(9) 0.46279(13) 0.0250(3) Uani 1 1 d . . .
H20 H 0.2395 0.5061 0.4630 0.030 Uiso 1 1 calc R . .
Se21 Se 0.34705(2) 0.501622(9) 0.681233(14) 0.02747(6) Uani 1 1 d . A .
C22 C 0.3397(2) 0.54674(12) 0.80088(14) 0.0325(4) Uani 1 1 d . . .
C23 C 0.3040(4) 0.62643(18) 0.7942(3) 0.0221(6) Uiso 0.50 1 d P A 1
H23 H 0.2968 0.6510 0.7360 0.026 Uiso 0.50 1 calc PR A 1
C24 C 0.2826(5) 0.6611(2) 0.8760(3) 0.0333(8) Uiso 0.50 1 d P A 1
H24 H 0.2651 0.7099 0.8737 0.040 Uiso 0.50 1 calc PR A 1
C25 C 0.2870(5) 0.6235(2) 0.9627(3) 0.0344(8) Uiso 0.50 1 d P A 1
H25 H 0.2689 0.6472 1.0168 0.041 Uiso 0.50 1 calc PR A 1
C26 C 0.3178(5) 0.5521(3) 0.9678(3) 0.0361(9) Uiso 0.50 1 d P A 1
H26 H 0.3215 0.5269 1.0251 0.043 Uiso 0.50 1 calc PR A 1
C27 C 0.3430(5) 0.5183(3) 0.8868(3) 0.0315(8) Uiso 0.50 1 d P A 1
H27 H 0.3649 0.4699 0.8933 0.038 Uiso 0.50 1 calc PR A 1
C23' C 0.3506(6) 0.6110(3) 0.8192(4) 0.0398(10) Uiso 0.50 1 d P A 2
H23' H 0.3685 0.6424 0.7721 0.048 Uiso 0.50 1 calc PR A 2
C24' C 0.3368(7) 0.6374(3) 0.9090(5) 0.0564(13) Uiso 0.50 1 d P A 2
H24' H 0.3382 0.6861 0.9213 0.068 Uiso 0.50 1 calc PR A 2
C25' C 0.3209(5) 0.5881(3) 0.9796(4) 0.0427(10) Uiso 0.50 1 d P A 2
H25' H 0.3134 0.6047 1.0405 0.051 Uiso 0.50 1 calc PR A 2
C26' C 0.3161(5) 0.5176(3) 0.9632(4) 0.0419(10) Uiso 0.50 1 d P A 2
H26' H 0.3037 0.4862 1.0118 0.050 Uiso 0.50 1 calc PR A 2
C27' C 0.3293(4) 0.4922(2) 0.8746(3) 0.0256(7) Uiso 0.50 1 d P A 2
H27' H 0.3317 0.4436 0.8617 0.031 Uiso 0.50 1 calc PR A 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
C1 C2 1.388(3) . ?
C1 C14C 1.411(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(3) . ?
C3 H3 0.9300 . ?
C4 C4A 1.411(2) . ?
C4 H4 0.9300 . ?
C4A C14C 1.406(3) . ?
C4A C4B 1.457(3) . ?
C4B C5 1.404(3) . ?
C4B C8A 1.415(2) . ?
C5 C6 1.366(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9300 . ?
C8 C8A 1.411(2) . ?
C8 H8 0.9300 . ?
C8A C8B 1.466(2) . ?
C8B C14B 1.400(2) . ?
C8B C9 1.454(2) . ?
C9 C10 1.374(2) . ?
C9 C15 1.495(2) . ?
C10 C10A 1.439(2) . ?
C10 Se21 1.9277(15) . ?
C10A C11 1.413(2) . ?
C10A C14A 1.423(2) . ?
C11 C12 1.374(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(3) . ?
C13 H13 0.9300 . ?
C14 C14A 1.423(2) . ?
C14 H14 0.9300 . ?
C14A C14B 1.443(2) . ?
C14B C14C 1.470(2) . ?
C15 C16 1.390(2) . ?
C15 C20 1.391(2) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
Se21 C22 1.901(2) . ?
C22 C23' 1.231(5) . ?
C22 C27 1.317(5) . ?
C22 C27' 1.477(4) . ?
C22 C23 1.529(4) . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.403(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C23' C24' 1.392(8) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.391(8) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.341(7) . ?
C25' H25' 0.9300 . ?
C26' C27' 1.368(7) . ?
C26' H26' 0.9300 . ?
C27' H27' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C14C 120.5(2) . . ?
C2 C1 H1 119.8 . . ?
C14C C1 H1 119.8 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C4A 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C4A C4 H4 119.5 . . ?
C14C C4A C4 119.31(19) . . ?
C14C C4A C4B 119.50(15) . . ?
C4 C4A C4B 121.18(19) . . ?
C5 C4B C8A 119.63(17) . . ?
C5 C4B C4A 121.36(16) . . ?
C8A C4B C4A 119.01(16) . . ?
C6 C5 C4B 121.65(17) . . ?
C6 C5 H5 119.2 . . ?
C4B C5 H5 119.2 . . ?
C5 C6 C7 119.30(18) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.36(19) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C8A 121.72(17) . . ?
C7 C8 H8 119.1 . . ?
C8A C8 H8 119.1 . . ?
C8 C8A C4B 117.31(16) . . ?
C8 C8A C8B 122.69(15) . . ?
C4B C8A C8B 119.51(15) . . ?
C14B C8B C9 118.89(15) . . ?
C14B C8B C8A 118.28(14) . . ?
C9 C8B C8A 122.82(15) . . ?
C10 C9 C8B 119.59(14) . . ?
C10 C9 C15 120.63(14) . . ?
C8B C9 C15 119.03(14) . . ?
C9 C10 C10A 121.12(14) . . ?
C9 C10 Se21 119.54(12) . . ?
C10A C10 Se21 119.26(12) . . ?
C11 C10A C14A 119.05(16) . . ?
C11 C10A C10 122.32(16) . . ?
C14A C10A C10 118.63(15) . . ?
C12 C11 C10A 120.97(18) . . ?
C12 C11 H11 119.5 . . ?
C10A C11 H11 119.5 . . ?
C11 C12 C13 120.23(19) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.15(18) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C14A 121.40(18) . . ?
C13 C14 H14 119.3 . . ?
C14A C14 H14 119.3 . . ?
C10A C14A C14 117.90(16) . . ?
C10A C14A C14B 119.52(15) . . ?
C14 C14A C14B 122.29(15) . . ?
C8B C14B C14A 118.70(14) . . ?
C8B C14B C14C 118.55(15) . . ?
C14A C14B C14C 122.70(15) . . ?
C4A C14C C1 118.45(17) . . ?
C4A C14C C14B 119.07(16) . . ?
C1 C14C C14B 122.02(18) . . ?
C16 C15 C20 118.99(16) . . ?
C16 C15 C9 118.22(14) . . ?
C20 C15 C9 122.78(15) . . ?
C15 C16 C17 120.85(17) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.03(19) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.65(18) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.37(17) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.10(17) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 Se21 C10 100.15(7) . . ?
C23' C22 C27 102.8(4) . . ?
C23' C22 C27' 123.1(3) . . ?
C27 C22 C27' 20.6(2) . . ?
C23' C22 C23 20.4(2) . . ?
C27 C22 C23 114.3(3) . . ?
C27' C22 C23 132.2(2) . . ?
C23' C22 Se21 127.1(3) . . ?
C27 C22 Se21 129.5(3) . . ?
C27' C22 Se21 109.7(2) . . ?
C23 C22 Se21 115.60(18) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 127.2(4) . . ?
C22 C27 H27 116.4 . . ?
C26 C27 H27 116.4 . . ?
C22 C23' C24' 121.2(5) . . ?
C22 C23' H23' 119.4 . . ?
C24' C23' H23' 119.4 . . ?
C25' C24' C23' 117.4(6) . . ?
C25' C24' H24' 121.3 . . ?
C23' C24' H24' 121.3 . . ?
C26' C25' C24' 122.5(5) . . ?
C26' C25' H25' 118.8 . . ?
C24' C25' H25' 118.8 . . ?
C25' C26' C27' 119.6(5) . . ?
C25' C26' H26' 120.2 . . ?
C27' C26' H26' 120.2 . . ?
C26' C27' C22 115.7(4) . . ?
C26' C27' H27' 122.1 . . ?
C22 C27' H27' 122.1 . . ?

_diffrn_measured_fraction_theta_max 0.85
_diffrn_reflns_theta_full        30.0
_diffrn_measured_fraction_theta_full 0.98
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.071

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
_shelx_title                     ' a557_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            193.77
_reflns_d_resolution_high        0.6408

_shelx_F_squared_multiplier      1.000
####################################################################### 
# 
# 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_pavlsibu
_database_code_depnum_ccdc_archive 'CCDC 2022252'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C175 H148 Cl2 N2 Se4 Si2'
_chemical_formula_weight         2721.87

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4559(1)
_cell_length_b                   15.3460(1)
_cell_length_c                   17.1593(1)
_cell_angle_alpha                92.199(1)
_cell_angle_beta                 104.095(1)
_cell_angle_gamma                101.540(1)
_cell_volume                     3602.16(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1047
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      75.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Yellow '
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    flotation
_exptl_crystal_F_000             1410
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_reflns_number            100220
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.5
_diffrn_reflns_theta_max         77.5
_reflns_number_total             15227
_reflns_number_gt                13668
_reflns_threshold_expression     >2sigma(I)

# start Validation Reply Form
_vrf_PLAT770_pavlsibu            
;
PROBLEM: Suspect C-H Bond in CIF: 
RESPONSE: In the crystal structure there is disorder and libration motion of 
atoms of n-butyl groups. 
;
_vrf_PLAT220_pavlsibu            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.0 Ratio
RESPONSE: In the crystal structure there are molecules of disordered 
methylene chloride.
;
_vrf_PLAT315_pavlsibu            
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C1S Check
RESPONSE: In the crystal structure there are molecules of disordered 
solvent (methylene chloride).
;
# end Validation Reply Form

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1304P)²+1.2156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15227
_refine_ls_number_parameters     835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.014

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 . .


_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
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 . ?

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 . . ?

_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_theta_full        77.5
_diffrn_measured_fraction_theta_full 0.99
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.077

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
_shelx_title                     ' pavlsibu3_a.res in P-1'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            412.13
_reflns_d_resolution_high        0.7901

_shelx_F_squared_multiplier      1.000
####################################################################### 
# 
# 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_A574
_database_code_depnum_ccdc_archive 'CCDC 2008489'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2020-06-07 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-14
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         'C36 H22 Se'
_chemical_formula_sum            'C36 H22 Se'
_chemical_formula_weight         533.54
_chemical_oxdiff_formula         'C72 H44 Se2 '
_chemical_oxdiff_usercomment     'from Pavel'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.3198(1)
_cell_length_b                   11.5015(2)
_cell_length_c                   11.9566(2)
_cell_angle_alpha                73.366(1)
_cell_angle_beta                 82.145(1)
_cell_angle_gamma                80.121(1)
_cell_volume                     1204.59(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41769
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      76.9160
_cell_measurement_theta_min      3.8850
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.72469
_exptl_absorpt_correction_T_min  0.63050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4709
_exptl_crystal_F_000             544
_exptl_crystal_colour            Yellow
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47319
_diffrn_reflns_theta_full        77.3575
_diffrn_reflns_theta_max         77.36
_diffrn_reflns_theta_min         3.88
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9930
_diffrn_measured_fraction_theta_max 0.9930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -79.00   0.50    0.07    --  -49.35 -47.00  43.00   80
  2  ω    -49.00  22.00   0.50    0.07    --  -49.35  47.00-167.00  142
  3  ω    -21.00  48.00   0.50    0.07    --   49.66 -47.00  43.00  138
  4  ω     81.00 121.00   0.50    0.07    --   49.66  47.00-167.00   80
  5  ω    -53.00 -28.00   0.50    0.26    --  -84.25  47.00-167.00   50
  6  ω   -124.00 -99.00   0.50    0.26    --  -84.25 -47.00  43.00   50
  7  ω    131.00 157.00   0.50    0.26    --  105.75  47.00-167.00   52
  8  ω    -36.00 -10.00   0.50    0.07    --    4.00 120.00  88.70   52
  9  ω    -25.00   0.00   0.50    0.07    --   12.00 109.00-120.06   50
 10  ω    -12.00  13.00   0.50    0.07    --   20.00 101.00  22.53   50
 11  ω      6.00  31.00   0.50    0.07    --   28.00  80.00-145.93   50
 12  ω     11.00  37.00   0.50    0.07    --   32.00  77.00-164.37   52
 13  ω     13.00  38.00   0.50    0.07    --   32.00  74.00 -57.63   50
 14  ω    -48.00 -19.00   0.50    0.07    --  -36.00 -71.00  54.41   58
 15  ω     18.00  43.00   0.50    0.07    --   36.00  72.00  18.06   50
 16  ω    -53.00 -26.00   0.50    0.07    --  -36.00 -69.00  33.27   54
 17  ω     18.00  43.00   0.50    0.07    --   36.00  73.00  65.79   50
 18  ω    -43.00 -18.00   0.50    0.07    --  -36.00 -73.00-135.96   50
 19  ω     34.00  61.00   0.50    0.07    --   48.00  66.00 -40.46   54
 20  ω     85.00 111.00   0.50    0.07    --   48.00  66.00 -40.46   52
 21  ω     33.00  60.00   0.50    0.07    --   48.00  66.00  84.50   54
 22  ω    -69.00 -42.00   0.50    0.07    --  -49.35 -57.00 150.00   54
 23  ω    -87.00 -41.00   0.50    0.07    --  -49.35 -16.00  45.66   92
 24  ω     33.00  95.00   0.50    0.07    --   49.66-125.00 -90.00  124
 25  ω     36.00  63.00   0.50    0.07    --   52.00  65.00 113.38   54
 26  ω   -126.00 -93.00   0.50    0.07    --  -56.00 -64.00-125.12   66
 27  ω    -67.00 -40.00   0.50    0.07    --  -56.00 -64.00-125.12   54
 28  ω     41.00  66.00   0.50    0.07    --   56.00  67.00 122.93   50
 29  ω   -122.00 -87.00   0.50    0.07    --  -56.00 -66.00-162.50   70
 30  ω     42.00  69.00   0.50    0.07    --   56.00  65.00-133.47   54
 31  ω     41.00  66.00   0.50    0.07    --   56.00  66.00 170.16   50
 32  ω    -72.00 -40.00   0.50    0.07    --  -56.00 -66.00-162.50   64
 33  ω     41.00  68.00   0.50    0.07    --   56.00  66.00   0.72   54
 34  ω     40.00  95.00   0.50    0.07    --   56.00  67.00  29.34  110
 35  ω    -69.00 -40.00   0.50    0.07    --  -56.00 -66.00 146.65   58
 36  ω     45.00  71.00   0.50    0.07    --   60.00  66.00 -23.91   52
 37  ω    -72.00 -43.00   0.50    0.07    --  -60.00 -67.00  81.47   58
 38  ω    -78.00 -52.00   0.50    0.26    --  -68.00 -66.00-127.25   52
 39  ω    -78.00 -52.00   0.50    0.26    --  -68.00 -64.00 -92.91   52
 40  ω    -81.00 -54.00   0.50    0.26    --  -68.00 -60.00 126.75   54
 41  ω   -137.00-109.00   0.50    0.26    --  -68.00 -65.00  19.58   56
 42  ω    -77.00 -52.00   0.50    0.26    --  -68.00 -65.00  19.58   50
 43  ω    -84.00 -59.00   0.50    0.26    --  -72.00 -58.00  51.24   50
 44  ω    -81.00 -56.00   0.50    0.26    --  -72.00 -64.00  12.15   50
 45  ω    -82.00 -56.00   0.50    0.26    --  -72.00 -66.00-138.01   52
 46  ω    -84.00 -57.00   0.50    0.26    --  -72.00 -65.00  46.98   54
 47  ω    -87.00 -61.00   0.50    0.26    --  -76.00 -63.00 -27.17   52
 48  ω    -88.00 -61.00   0.50    0.26    --  -76.00 -63.00  38.69   54
 49  ω    -89.00 -62.00   0.50    0.26    --  -76.00 -60.00 150.44   54
 50  ω    -88.00 -61.00   0.50    0.26    --  -76.00 -65.00 -50.67   54
 51  ω    -90.00 -65.00   0.50    0.26    --  -80.00 -63.00 -35.51   50
 52  ω    -93.00 -67.00   0.50    0.26    --  -80.00 -59.00  71.03   52
 53  ω    -97.00 -68.00   0.50    0.26    --  -84.25 -66.00   4.84   58
 54  ω    -95.00 -69.00   0.50    0.26    --  -84.25 -65.00  66.04   52
 55  ω   -149.00 -68.00   0.50    0.26    --  -84.25 -66.00 175.36  162
 56  ω    -96.00 -70.00   0.50    0.26    --  -84.25 -65.00 -53.88   52
 57  ω    -95.00 -68.00   0.50    0.26    --  -84.25 -65.00 127.85   54
 58  ω    -96.00 -70.00   0.50    0.26    --  -84.25 -61.00  20.16   52
 59  ω    -94.00 -68.00   0.50    0.26    --  -84.25 -65.00 -71.08   52
 60  ω    -96.00 -69.00   0.50    0.26    --  -84.25 -66.00-172.98   54
 61  ω    -97.00 -70.00   0.50    0.26    --  -84.25 -65.00 116.05   54
 62  ω   -114.00 -68.00   0.50    0.26    --  -84.25 -65.00-121.13   92
 63  ω    -66.00 -30.00   0.50    0.26    --  -84.25  61.00-180.00   72
 64  ω    -95.00 -70.00   0.50    0.26    --  -84.25 -61.00  90.00   50
 65  ω    -96.00 -69.00   0.50    0.26    --  -84.25 -63.00-169.64   54
 66  ω   -113.00 -73.00   0.50    0.26    --  -84.25 -54.00 127.31   80
 67  ω   -135.00 -72.00   0.50    0.26    --  -84.25 -58.00-166.39  126
 68  ω    -95.00 -69.00   0.50    0.26    --  -84.25 -64.00 -95.38   52
 69  ω    -98.00 -71.00   0.50    0.26    --  -84.25 -61.00 -23.58   54
 70  ω    -96.00 -70.00   0.50    0.26    --  -84.25 -66.00-104.83   52
 71  ω    -97.00 -70.00   0.50    0.26    --  -84.25 -61.00-150.00   54
 72  ω     35.00 116.00   0.50    0.26    --  105.75-125.00-180.00  162
 73  ω     91.00 118.00   0.50    0.26    --  105.75   0.00  90.00   54
 74  ω     88.00 141.00   0.50    0.26    --  105.75  77.00-150.00  106
 75  ω     36.00  89.00   0.50    0.26    --  105.75 -94.00  90.00  106
 76  ω     39.00  64.00   0.50    0.26    --  105.75 -61.00 120.00   50
 77  ω     45.00  70.00   0.50    0.26    --  105.75 -61.00  60.00   50
 78  ω     72.00 109.00   0.50    0.26    --  105.75 -94.00  60.00   74
 79  ω     92.00 155.00   0.50    0.26    --  105.75  61.00 120.00  126
 80  ω    139.00 165.00   0.50    0.26    --  105.75  61.00 -30.00   52
 81  ω     39.00  65.00   0.50    0.26    --  105.75 -94.00  60.00   52
 82  ω     65.00 102.00   0.50    0.26    --  105.75 -77.00-150.00   74
 83  ω     94.00 124.00   0.50    0.26    --  105.75  61.00 -30.00   60
 84  ω     92.00 160.00   0.50    0.26    --  105.75  61.00  90.00  136
 85  ω    143.00 178.00   0.50    0.26    --  105.75  30.00-120.00   70
 86  ω    146.00 171.00   0.50    0.26    --  105.75  61.00 150.00   50
 87  ω     92.00 138.00   0.50    0.26    --  105.75  61.00 150.00   92
 88  ω     90.00 153.00   0.50    0.26    --  105.75  77.00-180.00  126
 89  ω     72.00 116.00   0.50    0.26    --  105.75-125.00 -30.00   88
 90  ω    140.00 167.00   0.50    0.26    --  105.75  77.00-120.00   54
 91  ω     80.00 109.00   0.50    0.26    --  105.75 -94.00  30.00   58
 92  ω     38.00  65.00   0.50    0.26    --  105.75-125.00 -30.00   54
 93  ω     95.00 128.00   0.50    0.26    --  105.75 -82.00 -85.68   66
 94  ω     88.00 117.00   0.50    0.26    --  105.75  77.00-120.00   58
 95  ω     59.00  84.00   0.50    0.26    --  105.75 -82.00 -85.68   50
 96  ω    145.00 173.00   0.50    0.26    --  105.75  77.00   0.00   56
 97  ω     36.00  74.00   0.50    0.26    --  105.75 -94.00  30.00   76
 98  ω    108.00 135.00   0.50    0.26    --  105.75  30.00-120.00   54
 99  ω     36.00  69.00   0.50    0.26    --  105.75 -61.00-180.00   66
100  ω     92.00 119.00   0.50    0.26    --  105.75  61.00-180.00   54
101  ω     90.00 115.00   0.50    0.26    --  105.75  77.00   0.00   50
102  ω     78.00 116.00   0.50    0.26    --  105.75-125.00  30.00   76
103  ω     35.00  67.00   0.50    0.26    --  105.75-125.00  30.00   64
104  ω     49.00  75.00   0.50    0.26    --  105.75 -77.00 150.00   52
105  ω     84.00 116.00   0.50    0.26    --  105.75-125.00-120.00   64
106  ω     41.00  66.00   0.50    0.26    --  105.75-125.00-120.00   50
107  ω     41.00  70.00   0.50    0.26    --  105.75-125.00 150.00   58
108  ω     77.00 106.00   0.50    0.26    --  105.75-125.00 150.00   58
109  ω     93.00 156.00   0.50    0.26    --  105.75  61.00  60.00  126
110  ω     98.00 144.00   0.50    0.26    --  105.75  61.00-150.00   92
111  ω     92.00 141.00   0.50    0.26    --  105.75  61.00 -60.00   98
112  ω     88.00 157.00   0.50    0.26    --  105.75  77.00 -30.00  138
113  ω    128.00 163.00   0.50    0.26    --  105.75  61.00   0.00   70
114  ω    127.00 163.00   0.50    0.26    --  105.75  77.00  30.00   72
115  ω     87.00 115.00   0.50    0.26    --  105.75-125.00   0.00   56
116  ω     89.00 119.00   0.50    0.26    --  105.75  77.00  30.00   60
117  ω     96.00 122.00   0.50    0.26    --  105.75  61.00   0.00   52
118  ω     34.00  65.00   0.50    0.26    --  105.75 -61.00-150.00   62
119  ω     36.00  78.00   0.50    0.26    --  105.75-125.00   0.00   84
120  ω    149.00 176.00   0.50    0.26    --  105.75  30.00  90.00   54
121  ω    104.00 140.00   0.50    0.26    --  105.75  30.00  90.00   72
122  ω     35.00  60.00   0.50    0.26    --  105.75 -77.00   0.00   50
123  ω     58.00  84.00   0.50    0.26    --  105.75 -77.00  30.00   52
124  ω     42.00  69.00   0.50    0.26    --  105.75 -77.00 120.00   54
125  ω     78.00 103.00   0.50    0.26    --  105.75 -77.00 120.00   50
126  ω     82.00 107.00   0.50    0.26    --  105.75 -94.00-120.00   50
127  ω     91.00 154.00   0.50    0.26    --  105.75  77.00 -60.00  126
128  ω     88.00 116.00   0.50    0.26    --  105.75-125.00  90.00   56
129  ω     38.00  79.00   0.50    0.26    --  105.75   0.00  90.00   82
130  ω     35.00  60.00   0.50    0.26    --  105.75-125.00  90.00   50
131  ω    129.00 154.00   0.50    0.26    --  105.75  61.00 -90.00   50
132  ω     48.00  75.00   0.50    0.26    --  105.75-125.00  60.00   54
133  ω     88.00 115.00   0.50    0.26    --  105.75  77.00 150.00   54
134  ω     95.00 121.00   0.50    0.26    --  105.75  61.00 -90.00   52
135  ω     34.00  83.00   0.50    0.26    --  105.75 -77.00-180.00   98
136  ω    142.00 178.00   0.50    0.26    --  105.75  77.00  60.00   72
137  ω    111.00 136.00   0.50    0.26    --  105.75 125.00   0.00   50
138  ω     89.00 126.00   0.50    0.26    --  105.75  77.00  60.00   74
139  ω     98.00 130.00   0.50    0.26    --  105.75  45.00-180.00   64
140  ω    141.00 178.00   0.50    0.26    --  105.75  45.00 120.00   74
141  ω    147.00 175.00   0.50    0.26    --  105.75  30.00 150.00   56
142  ω    114.00 147.00   0.50    0.26    --  105.75  30.00-180.00   66
143  ω     94.00 134.00   0.50    0.26    --  105.75  61.00  30.00   80
144  ω     73.00 108.00   0.50    0.26    --  105.75 -94.00-180.00   70
145  ω     35.00  61.00   0.50    0.26    --  105.75 -94.00-180.00   52
146  ω     99.00 126.00   0.50    0.26    --  105.75  61.00-120.00   54
147  ω    139.00 168.00   0.50    0.26    --  105.75 125.00   0.00   58
148  ω    117.00 145.00   0.50    0.26    --  105.75 125.00  90.00   56
149  ω     91.00 138.00   0.50    0.26    --  105.75  77.00 120.00   94
150  ω     35.00  63.00   0.50    0.26    --  105.75 -61.00-120.00   56
151  ω    153.00 178.00   0.50    0.26    --  105.75  77.00-150.00   50
152  ω    100.00 125.00   0.50    0.26    --  105.75  45.00 120.00   50
153  ω     35.00  60.00   0.50    0.26    --  105.75 -77.00  60.00   50
154  ω     35.00  75.00   0.50    0.26    --  105.75 -80.00 -40.72   80
155  ω     96.00 122.00   0.50    0.26    --  105.75 -80.00 -40.72   52
156  ω     99.00 176.00   0.50    0.26    --  105.75  15.00 -60.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1653300000
_diffrn_orient_matrix_UB_12      0.0191351000
_diffrn_orient_matrix_UB_13      0.0372734000
_diffrn_orient_matrix_UB_21      -0.0246060000
_diffrn_orient_matrix_UB_22      -0.0881174000
_diffrn_orient_matrix_UB_23      -0.0691024000
_diffrn_orient_matrix_UB_31      0.0213958000
_diffrn_orient_matrix_UB_32      -0.1086267000
_diffrn_orient_matrix_UB_33      0.1098882000
_diffrn_oxdiff_digest_frames     
;
010bad3eae4b50f8a41c425ff493419dfc0008053c7
;
_diffrn_oxdiff_digest_hkl        
;
01b5686acb733594bc4cf5e02874485a4519bb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5005
_reflns_number_total             5082
_reflns_odcompleteness_completeness 98.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.0814
_refine_diff_density_min         -0.7651
_refine_diff_density_rms         0.0764
_refine_ls_d_res_high            0.7901
_refine_ls_d_res_low             11.4069
_refine_ls_goodness_of_fit_ref   1.0395
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.0395
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+0.6980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0949
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10),
 C11(H11), C12(H12), C13(H13), C14(H14), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C33(H33), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Se31 Se 0.312755(5) 0.473108(5) 0.896888(5) 0.02442(6) Uani 1.000000 .
C19 C 0.446633(5) 0.328531(5) 0.606521(5) 0.0187(2) Uani 1.000000 .
C22 C 0.568548(5) 0.238998(5) 0.642398(5) 0.0184(2) Uani 1.000000 .
C8 C 0.423989(5) 0.388069(5) 0.788549(5) 0.0201(2) Uani 1.000000 .
C18 C 0.570508(5) 0.175518(5) 0.461881(5) 0.0189(2) Uani 1.000000 .
C16 C 0.629019(5) 0.096709(5) 0.388650(5) 0.0207(2) Uani 1.000000 .
C23 C 0.617942(5) 0.151633(5) 0.575501(5) 0.0191(2) Uani 1.000000 .
C17 C 0.465480(5) 0.279909(5) 0.419162(5) 0.0196(2) Uani 1.000000 .
C12 C 0.785088(5) 0.190581(5) 0.762021(5) 0.0223(2) Uani 1.000000 .
H12 H 0.837649(5) 0.146729(5) 0.711690(5) 0.0267(3) Uiso 1.000000 R
C25 C 0.224021(5) 0.471769(5) 0.655238(5) 0.0191(2) Uani 1.000000 .
C13 C 0.708708(5) 0.037302(5) 0.618990(5) 0.0221(2) Uani 1.000000 .
H13 H 0.731963(5) 0.015173(5) 0.696184(5) 0.0265(3) Uiso 1.000000 R
C15 C 0.587380(5) 0.125529(5) 0.272221(5) 0.0235(2) Uani 1.000000 .
C21 C 0.639420(5) 0.245149(5) 0.741527(5) 0.0196(2) Uani 1.000000 .
C5 C 0.427520(5) 0.307289(5) 0.300001(5) 0.0230(2) Uani 1.000000 .
H5 H 0.361840(5) 0.376699(5) 0.270835(5) 0.0276(3) Uiso 1.000000 R
C6 C 0.400541(5) 0.349727(5) 0.494117(5) 0.0197(2) Uani 1.000000 .
H6 H 0.324561(5) 0.412223(5) 0.469734(5) 0.0236(3) Uiso 1.000000 R
C20 C 0.566521(5) 0.319319(5) 0.815020(5) 0.0207(2) Uani 1.000000 .
C24 C 0.728248(5) -0.010541(5) 0.431547(5) 0.0232(2) Uani 1.000000 .
C14 C 0.761540(5) -0.039411(5) 0.550581(5) 0.0241(2) Uani 1.000000 .
H14 H 0.820675(5) -0.112334(5) 0.581798(5) 0.0289(3) Uiso 1.000000 R
C7 C 0.368788(5) 0.397162(5) 0.686382(5) 0.0193(2) Uani 1.000000 .
C32 C 0.217251(5) 0.340439(5) 0.997050(5) 0.0239(2) Uani 1.000000 .
C9 C 0.636441(5) 0.327452(5) 0.909382(5) 0.0256(2) Uani 1.000000 .
H9 H 0.587427(5) 0.373877(5) 0.958728(5) 0.0307(3) Uiso 1.000000 R
C10 C 0.775629(5) 0.268229(5) 0.930138(5) 0.0278(3) Uani 1.000000 .
H10 H 0.819058(5) 0.273117(5) 0.993900(5) 0.0333(3) Uiso 1.000000 R
C33 C 0.250329(5) 0.220921(5) 0.986908(5) 0.0284(3) Uani 1.000000 .
H33 H 0.323375(5) 0.201974(5) 0.931067(5) 0.0341(3) Uiso 1.000000 R
C26 C 0.218311(5) 0.592480(5) 0.587201(5) 0.0237(2) Uani 1.000000 .
H26 H 0.304583(5) 0.626245(5) 0.560637(5) 0.0285(3) Uiso 1.000000 R
C4 C 0.485761(5) 0.233901(5) 0.230731(5) 0.0256(3) Uani 1.000000 .
H4 H 0.459697(5) 0.253743(5) 0.154469(5) 0.0307(3) Uiso 1.000000 R
C1 C 0.784248(5) -0.086881(5) 0.357979(5) 0.0271(3) Uani 1.000000 .
H1 H 0.849201(5) -0.157403(5) 0.385291(5) 0.0325(3) Uiso 1.000000 R
C30 C 0.094811(5) 0.421611(5) 0.692920(5) 0.0247(3) Uani 1.000000 .
H30 H 0.097647(5) 0.340506(5) 0.737375(5) 0.0296(3) Uiso 1.000000 R
C27 C 0.085660(5) 0.663017(5) 0.558531(5) 0.0262(3) Uani 1.000000 .
H27 H 0.083009(5) 0.743847(5) 0.513358(5) 0.0314(3) Uiso 1.000000 R
C11 C 0.851042(5) 0.200780(5) 0.854692(5) 0.0252(3) Uani 1.000000 .
H11 H 0.946126(5) 0.162564(5) 0.866944(5) 0.0303(3) Uiso 1.000000 R
C28 C -0.042932(5) 0.613031(5) 0.597210(5) 0.0254(3) Uani 1.000000 .
H28 H -0.132169(5) 0.660332(5) 0.578205(5) 0.0305(3) Uiso 1.000000 R
C3 C 0.646599(5) 0.046829(5) 0.202352(5) 0.0284(3) Uani 1.000000 .
H3 H 0.620805(5) 0.064827(5) 0.126182(5) 0.0340(3) Uiso 1.000000 R
C29 C -0.038798(5) 0.491951(5) 0.664571(5) 0.0272(3) Uani 1.000000 .
H29 H -0.125169(5) 0.458204(5) 0.690537(5) 0.0326(3) Uiso 1.000000 R
C2 C 0.743388(5) -0.057788(5) 0.245380(5) 0.0296(3) Uani 1.000000 .
H2 H 0.781326(5) -0.109100(5) 0.197660(5) 0.0356(3) Uiso 1.000000 R
C34 C 0.173862(5) 0.129981(5) 1.060488(5) 0.0360(3) Uani 1.000000 .
H34 H 0.195799(5) 0.050290(5) 1.053348(5) 0.0432(3) Uiso 1.000000 R
C37 C 0.109661(5) 0.367359(5) 1.082500(5) 0.0315(3) Uani 1.000000 .
H37 H 0.088602(5) 0.446678(5) 1.090698(5) 0.0378(3) Uiso 1.000000 R
C35 C 0.065309(5) 0.157033(5) 1.144320(5) 0.0381(3) Uani 1.000000 .
H35 H 0.013844(5) 0.096054(5) 1.192834(5) 0.0457(4) Uiso 1.000000 R
C36 C 0.033891(5) 0.276059(5) 1.155371(5) 0.0380(3) Uani 1.000000 .
H36 H -0.038344(5) 0.294554(5) 1.211951(5) 0.0456(4) Uiso 1.000000 R


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
Se31 C8 1.92865(9) . ?
Se31 C32 1.91920(8) . ?
C19 C22 1.41925(7) . ?
C19 C6 1.40872(10) . ?
C19 C7 1.45151(9) . ?
C22 C23 1.43601(10) . ?
C22 C21 1.45744(10) . ?
C8 C20 1.44955(7) . ?
C8 C7 1.35942(10) . ?
C18 C16 1.42825(10) . ?
C18 C23 1.42312(10) . ?
C18 C17 1.42929(8) . ?
C16 C15 1.42749(9) . ?
C16 C24 1.41983(8) . ?
C23 C13 1.43604(8) . ?
C17 C5 1.44809(10) . ?
C17 C6 1.38251(10) . ?
C12 H12 0.9300 . ?
C12 C21 1.41687(7) . ?
C12 C11 1.38008(10) . ?
C25 C7 1.50081(7) . ?
C25 C26 1.38997(8) . ?
C25 C30 1.38824(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.35792(10) . ?
C15 C4 1.43736(8) . ?
C15 C3 1.39903(10) . ?
C21 C20 1.42428(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.34656(10) . ?
C6 H6 0.9300 . ?
C20 C9 1.41018(10) . ?
C24 C14 1.43071(9) . ?
C24 C1 1.40589(10) . ?
C14 H14 0.9300 . ?
C32 C33 1.39254(10) . ?
C32 C37 1.39273(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.37706(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.39636(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.39049(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.38439(7) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.38130(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.39019(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.38326(8) . ?
C11 H11 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.39191(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.38788(8) . ?
C29 H29 0.9300 . ?
C2 H2 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.38505(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.38670(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.39023(10) . ?
C36 H36 0.9300 . ?

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
C32 Se31 C8 98.481(4) . . ?
C6 C19 C22 120.011(6) . . ?
C7 C19 C22 119.817(6) . . ?
C7 C19 C6 120.168(5) . . ?
C23 C22 C19 117.868(6) . . ?
C21 C22 C19 117.816(6) . . ?
C21 C22 C23 124.257(5) . . ?
C20 C8 Se31 119.843(5) . . ?
C7 C8 Se31 119.046(4) . . ?
C7 C8 C20 121.076(6) . . ?
C23 C18 C16 120.421(5) . . ?
C17 C18 C16 119.320(6) . . ?
C17 C18 C23 120.252(6) . . ?
C15 C16 C18 119.988(5) . . ?
C24 C16 C18 120.124(6) . . ?
C24 C16 C15 119.888(6) . . ?
C18 C23 C22 119.158(5) . . ?
C13 C23 C22 123.457(6) . . ?
C13 C23 C18 117.328(6) . . ?
C5 C17 C18 119.079(6) . . ?
C6 C17 C18 118.810(6) . . ?
C6 C17 C5 122.089(5) . . ?
C21 C12 H12 119.127(4) . . ?
C11 C12 H12 119.127(3) . . ?
C11 C12 C21 121.746(6) . . ?
C26 C25 C7 119.959(5) . . ?
C30 C25 C7 120.855(5) . . ?
C30 C25 C26 119.185(5) . . ?
H13 C13 C23 119.070(4) . . ?
C14 C13 C23 121.859(6) . . ?
C14 C13 H13 119.070(3) . . ?
C4 C15 C16 119.077(6) . . ?
C3 C15 C16 118.768(5) . . ?
C3 C15 C4 122.155(6) . . ?
C12 C21 C22 122.916(6) . . ?
C20 C21 C22 119.369(5) . . ?
C20 C21 C12 117.388(6) . . ?
H5 C5 C17 119.459(3) . . ?
C4 C5 C17 121.082(5) . . ?
C4 C5 H5 119.459(3) . . ?
C17 C6 C19 121.620(5) . . ?
H6 C6 C19 119.190(3) . . ?
H6 C6 C17 119.190(3) . . ?
C21 C20 C8 119.091(6) . . ?
C9 C20 C8 121.491(6) . . ?
C9 C20 C21 119.385(5) . . ?
C14 C24 C16 118.154(6) . . ?
C1 C24 C16 119.136(6) . . ?
C1 C24 C14 122.638(5) . . ?
C24 C14 C13 121.462(5) . . ?
H14 C14 C13 119.269(3) . . ?
H14 C14 C24 119.269(3) . . ?
C8 C7 C19 120.006(5) . . ?
C25 C7 C19 117.989(6) . . ?
C25 C7 C8 121.929(6) . . ?
C33 C32 Se31 122.962(5) . . ?
C37 C32 Se31 117.406(5) . . ?
C37 C32 C33 119.631(5) . . ?
H9 C9 C20 119.243(3) . . ?
C10 C9 C20 121.513(6) . . ?
C10 C9 H9 119.243(4) . . ?
H10 C10 C9 120.262(4) . . ?
C11 C10 C9 119.476(6) . . ?
C11 C10 H10 120.262(3) . . ?
H33 C33 C32 120.085(3) . . ?
C34 C33 C32 119.830(5) . . ?
C34 C33 H33 120.085(4) . . ?
H26 C26 C25 119.624(3) . . ?
C27 C26 C25 120.751(5) . . ?
C27 C26 H26 119.624(3) . . ?
C5 C4 C15 121.362(6) . . ?
H4 C4 C15 119.319(4) . . ?
H4 C4 C5 119.319(3) . . ?
H1 C1 C24 119.796(3) . . ?
C2 C1 C24 120.407(5) . . ?
C2 C1 H1 119.796(3) . . ?
H30 C30 C25 119.818(3) . . ?
C29 C30 C25 120.365(5) . . ?
C29 C30 H30 119.818(3) . . ?
H27 C27 C26 120.067(3) . . ?
C28 C27 C26 119.867(5) . . ?
C28 C27 H27 120.067(3) . . ?
C10 C11 C12 120.286(5) . . ?
H11 C11 C12 119.857(3) . . ?
H11 C11 C10 119.857(3) . . ?
H28 C28 C27 119.993(3) . . ?
C29 C28 C27 120.014(5) . . ?
C29 C28 H28 119.993(3) . . ?
H3 C3 C15 119.614(3) . . ?
C2 C3 C15 120.773(6) . . ?
C2 C3 H3 119.614(4) . . ?
C28 C29 C30 119.810(5) . . ?
H29 C29 C30 120.095(3) . . ?
H29 C29 C28 120.095(3) . . ?
C3 C2 C1 121.026(6) . . ?
H2 C2 C1 119.487(3) . . ?
H2 C2 C3 119.487(4) . . ?
H34 C34 C33 119.709(4) . . ?
C35 C34 C33 120.582(6) . . ?
C35 C34 H34 119.709(4) . . ?
H37 C37 C32 119.953(4) . . ?
C36 C37 C32 120.094(6) . . ?
C36 C37 H37 119.953(4) . . ?
H35 C35 C34 120.261(4) . . ?
C36 C35 C34 119.479(5) . . ?
C36 C35 H35 120.261(3) . . ?
C35 C36 C37 120.369(5) . . ?
H36 C36 C37 119.816(4) . . ?
H36 C36 C35 119.816(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# 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_A753
_database_code_depnum_ccdc_archive 'CCDC 2042917'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-03-07

_chemical_formula_moiety         'C27 H20 Se'
_chemical_formula_sum            'C27 H20 Se'
_chemical_formula_weight         423.419
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.79929(10)
_cell_length_b                   7.77564(4)
_cell_length_c                   17.03739(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.3292(7)
_cell_angle_gamma                90
_cell_volume                     1986.85(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    3509
_cell_measurement_theta_max      75.0
_cell_measurement_theta_min      0.9
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  0.93601
_exptl_absorpt_correction_T_min  0.60153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             864
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22517
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9988
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.37
_diffrn_reflns_theta_min         5.34
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4044
_reflns_number_total             4210
_reflns_threshold_expression     I>=2u(I)
_refine_diff_density_max         0.4133
_refine_diff_density_min         -0.4396
_refine_diff_density_rms         0.0556
_refine_ls_d_res_high            0.7901
_refine_ls_d_res_low             8.2896
_refine_ls_goodness_of_fit_ref   1.0370
_atom_sites_solution_primary     direct
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.0370
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+1.0935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0756
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c)
;
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_refinement_flags_posn
C1 C 0.13676(11) 0.5489(2) 0.74490(10) 0.0287(3) Uani 1.000000 .
H1 H 0.11089(11) 0.5683(2) 0.68854(10) 0.0344(4) Uiso 1.000000 R
C2 C 0.12510(11) 0.6690(2) 0.80030(11) 0.0332(3) Uani 1.000000 .
C3 C 0.16397(13) 0.6361(2) 0.88498(12) 0.0387(4) Uani 1.000000 .
H3 H 0.15435(13) 0.7128(2) 0.92319(12) 0.0464(5) Uiso 1.000000 R
C4 C 0.21583(12) 0.4935(3) 0.91280(11) 0.0362(4) Uani 1.000000 .
H4 H 0.2382(17) 0.472(3) 0.9711(16) 0.049(6) Uiso 1.000000 .
C4A C 0.23025(10) 0.3712(2) 0.85686(9) 0.0276(3) Uani 1.000000 .
C4B C 0.28490(10) 0.2196(2) 0.88441(9) 0.0276(3) Uani 1.000000 .
C5 C 0.33690(11) 0.1957(2) 0.96827(10) 0.0329(3) Uani 1.000000 .
H5 H 0.3379(15) 0.282(3) 1.0062(14) 0.040(6) Uiso 1.000000 .
C6 C 0.38487(12) 0.0480(2) 0.99376(11) 0.0369(4) Uani 1.000000 .
H6 H 0.41905(12) 0.0351(2) 1.04889(11) 0.0443(5) Uiso 1.000000 R
C7 C 0.38258(12) -0.0835(3) 0.93709(11) 0.0379(4) Uani 1.000000 .
H7 H 0.41342(12) -0.1854(3) 0.95497(11) 0.0454(5) Uiso 1.000000 R
C8 C 0.33486(12) -0.0622(2) 0.85512(11) 0.0334(4) Uani 1.000000 .
H8 H 0.33435(12) -0.1498(2) 0.81782(11) 0.0401(4) Uiso 1.000000 R
C8A C 0.28658(10) 0.0902(2) 0.82645(9) 0.0272(3) Uani 1.000000 .
C9 C 0.23938(10) 0.1198(2) 0.73943(9) 0.0259(3) Uani 1.000000 .
C10 C 0.19323(10) 0.2667(2) 0.71253(9) 0.0254(3) Uani 1.000000 .
C10A C 0.18699(10) 0.3972(2) 0.77153(9) 0.0258(3) Uani 1.000000 .
C11 C 0.07074(13) 0.8295(2) 0.77101(13) 0.0415(4) Uani 1.000000 .
H11a H 0.0578(9) 0.8408(12) 0.7123(2) 0.0622(6) Uiso 1.000000 GR
H11b H 0.0160(5) 0.8218(10) 0.7840(9) 0.0622(6) Uiso 1.000000 GR
H11c H 0.1039(5) 0.9280(3) 0.7981(8) 0.0622(6) Uiso 1.000000 GR
Se12 Se 0.244229(11) -0.05376(2) 0.659625(10) 0.02912(8) Uani 1.000000 .
C13 C 0.36363(11) -0.0175(2) 0.65754(9) 0.0272(3) Uani 1.000000 .
C14 C 0.41442(13) 0.1239(2) 0.69367(12) 0.0388(4) Uani 1.000000 .
H14 H 0.39123(13) 0.2065(2) 0.72070(12) 0.0466(5) Uiso 1.000000 R
C15 C 0.50020(14) 0.1412(3) 0.68916(14) 0.0492(5) Uani 1.000000 .
H15 H 0.53425(14) 0.2363(3) 0.71315(14) 0.0590(6) Uiso 1.000000 R
C16 C 0.53575(14) 0.0192(3) 0.64957(13) 0.0460(5) Uani 1.000000 .
H16 H 0.59365(14) 0.0310(3) 0.64767(13) 0.0552(5) Uiso 1.000000 R
C17 C 0.48456(13) -0.1205(3) 0.61286(12) 0.0435(4) Uani 1.000000 .
H17 H 0.50780(13) -0.2025(3) 0.58560(12) 0.0522(5) Uiso 1.000000 R
C18 C 0.39845(12) -0.1387(2) 0.61655(11) 0.0361(4) Uani 1.000000 .
H18 H 0.36404(12) -0.2326(2) 0.59143(11) 0.0433(4) Uiso 1.000000 R
C19 C 0.14706(10) 0.2977(2) 0.62236(9) 0.0277(3) Uani 1.000000 .
C20 C 0.18675(12) 0.4024(2) 0.57785(11) 0.0345(4) Uani 1.000000 .
H20 H 0.24041(12) 0.4571(2) 0.60469(11) 0.0414(4) Uiso 1.000000 R
C21 C 0.14658(14) 0.4258(3) 0.49335(11) 0.0411(4) Uani 1.000000 .
H21 H 0.17394(14) 0.4944(3) 0.46364(11) 0.0494(5) Uiso 1.000000 R
C22 C 0.06653(14) 0.3478(3) 0.45375(11) 0.0439(5) Uani 1.000000 .
H22 H 0.03982(14) 0.3638(3) 0.39725(11) 0.0527(5) Uiso 1.000000 R
C23 C 0.02543(13) 0.2455(3) 0.49738(11) 0.0431(4) Uani 1.000000 .
H23 H -0.02895(13) 0.1935(3) 0.47039(11) 0.0517(5) Uiso 1.000000 R
C24 C 0.06570(11) 0.2206(2) 0.58191(10) 0.0345(4) Uani 1.000000 .
H24 H 0.03801(11) 0.1521(2) 0.61136(10) 0.0415(4) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.380(2) . ?
C1 C10A 1.415(2) . ?
C2 C3 1.403(3) . ?
C2 C11 1.508(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(3) . ?
C4 H4 0.96(3) . ?
C4 C4A 1.414(2) . ?
C4A C4B 1.450(2) . ?
C4A C10A 1.413(2) . ?
C4B C5 1.419(2) . ?
C4B C8A 1.416(2) . ?
C5 H5 0.93(2) . ?
C5 C6 1.369(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(2) . ?
C8 H8 0.9300 . ?
C8 C8A 1.411(2) . ?
C8A C9 1.453(2) . ?
C9 C10 1.355(2) . ?
C9 Se12 1.9341(15) . ?
C10 C10A 1.453(2) . ?
C10 C19 1.498(2) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
Se12 C13 1.9187(16) . ?
C13 C14 1.386(2) . ?
C13 C18 1.386(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(2) . ?
C19 C24 1.389(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(2) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.11(10) . . ?
C10A C1 H1 119.11(9) . . ?
C10A C1 C2 121.78(16) . . ?
C3 C2 C1 118.07(16) . . ?
C11 C2 C1 121.19(16) . . ?
C11 C2 C3 120.72(16) . . ?
H3 C3 C2 119.21(10) . . ?
C4 C3 C2 121.58(16) . . ?
C4 C3 H3 119.21(10) . . ?
H4 C4 C3 119.0(15) . . ?
C4A C4 C3 121.04(16) . . ?
C4A C4 H4 119.7(15) . . ?
C4B C4A C4 122.29(15) . . ?
C10A C4A C4 117.98(15) . . ?
C10A C4A C4B 119.69(14) . . ?
C5 C4B C4A 122.00(15) . . ?
C8A C4B C4A 119.49(14) . . ?
C8A C4B C5 118.51(15) . . ?
H5 C5 C4B 118.8(14) . . ?
C6 C5 C4B 121.11(17) . . ?
C6 C5 H5 120.0(14) . . ?
H6 C6 C5 119.92(10) . . ?
C7 C6 C5 120.16(16) . . ?
C7 C6 H6 119.92(10) . . ?
H7 C7 C6 119.97(10) . . ?
C8 C7 C6 120.07(17) . . ?
C8 C7 H7 119.97(11) . . ?
H8 C8 C7 119.41(11) . . ?
C8A C8 C7 121.18(17) . . ?
C8A C8 H8 119.41(10) . . ?
C8 C8A C4B 118.83(14) . . ?
C9 C8A C4B 118.86(14) . . ?
C9 C8A C8 122.31(15) . . ?
C10 C9 C8A 121.84(14) . . ?
Se12 C9 C8A 119.05(12) . . ?
Se12 C9 C10 119.10(11) . . ?
C10A C10 C9 120.06(14) . . ?
C19 C10 C9 121.27(14) . . ?
C19 C10 C10A 118.67(14) . . ?
C4A C10A C1 119.35(14) . . ?
C10 C10A C1 120.91(14) . . ?
C10 C10A C4A 119.73(14) . . ?
H11a C11 C2 109.5 . . ?
H11b C11 C2 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C2 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C13 Se12 C9 99.62(7) . . ?
C14 C13 Se12 122.93(13) . . ?
C18 C13 Se12 117.25(13) . . ?
C18 C13 C14 119.81(16) . . ?
H14 C14 C13 120.29(10) . . ?
C15 C14 C13 119.42(17) . . ?
C15 C14 H14 120.29(11) . . ?
H15 C15 C14 119.51(11) . . ?
C16 C15 C14 120.98(18) . . ?
C16 C15 H15 119.51(12) . . ?
H16 C16 C15 120.30(12) . . ?
C17 C16 C15 119.40(18) . . ?
C17 C16 H16 120.30(11) . . ?
H17 C17 C16 119.92(11) . . ?
C18 C17 C16 120.17(17) . . ?
C18 C17 H17 119.92(11) . . ?
C17 C18 C13 120.20(17) . . ?
H18 C18 C13 119.90(10) . . ?
H18 C18 C17 119.90(11) . . ?
C20 C19 C10 119.73(15) . . ?
C24 C19 C10 121.04(15) . . ?
C24 C19 C20 119.22(15) . . ?
H20 C20 C19 119.85(10) . . ?
C21 C20 C19 120.29(18) . . ?
C21 C20 H20 119.85(12) . . ?
H21 C21 C20 119.98(12) . . ?
C22 C21 C20 120.03(18) . . ?
C22 C21 H21 119.98(11) . . ?
H22 C22 C21 119.81(11) . . ?
C23 C22 C21 120.39(16) . . ?
C23 C22 H22 119.81(11) . . ?
H23 C23 C22 120.10(11) . . ?
C24 C23 C22 119.81(18) . . ?
C24 C23 H23 120.10(12) . . ?
C23 C24 C19 120.24(17) . . ?
H24 C24 C19 119.88(10) . . ?
H24 C24 C23 119.88(12) . . ?

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
C1 C2 C3 C4 3.12(19) . . . . ?
C1 C10A C4A C4 4.60(18) . . . . ?
C1 C10A C4A C4B -177.43(14) . . . . ?
C1 C10A C10 C9 -177.95(15) . . . . ?
C1 C10A C10 C19 1.42(17) . . . . ?
C2 C3 C4 C4A -1.7(2) . . . . ?
C3 C4 C4A C4B 179.83(17) . . . . ?
C3 C4 C4A C10A -2.3(2) . . . . ?
C4 C4A C4B C5 -8.60(19) . . . . ?
C4 C4A C4B C8A 171.07(16) . . . . ?
C4 C4A C10A C10 -174.24(14) . . . . ?
C4A C4B C5 C6 176.95(16) . . . . ?
C4A C4B C8A C8 -175.42(15) . . . . ?
C4A C4B C8A C9 5.28(16) . . . . ?
C4A C10A C10 C9 0.88(17) . . . . ?
C4A C10A C10 C19 -179.75(14) . . . . ?
C4B C5 C6 C7 -0.6(2) . . . . ?
C4B C8A C8 C7 -2.59(18) . . . . ?
C4B C8A C9 C10 -0.69(17) . . . . ?
C4B C8A C9 Se12 178.26(11) . . . . ?
C5 C6 C7 C8 2.4(2) . . . . ?
C6 C7 C8 C8A -0.8(2) . . . . ?
C7 C8 C8A C9 176.68(16) . . . . ?
C8 C8A C9 C10 -179.96(16) . . . . ?
C8 C8A C9 Se12 -1.01(17) . . . . ?
C8A C9 C10 C10A -2.43(18) . . . . ?
C8A C9 C10 C19 178.21(14) . . . . ?
C9 C10 C19 C20 -100.41(17) . . . . ?
C9 C10 C19 C24 78.35(17) . . . . ?
C10 C19 C20 C21 177.02(16) . . . . ?
C10 C19 C24 C23 -177.49(16) . . . . ?
Se12 C13 C14 C15 -179.73(17) . . . . ?
Se12 C13 C18 C17 -179.85(14) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C13 C18 C17 C16 -0.4(2) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C19 C20 C21 C22 1.2(2) . . . . ?
C19 C24 C23 C22 -0.2(2) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?


