#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:54:59 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571922.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571922
loop_
_publ_author_name
'Li, Ranran'
'Ma, Bin'
'Li, Meng'
'Wang, Dan'
'Liu, Peng'
'An, Peng'
_publ_section_title
;
 Multi-heteroatom doped nanographenes: enhancing photosensitization
 capacity by forming an electron donor-acceptor architecture.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11408
_journal_page_last               11417
_journal_paper_doi               10.1039/d4sc02416h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C46 H32 N4 Se), C H2 Cl2'
_chemical_formula_sum            'C93 H66 Cl2 N8 Se2'
_chemical_formula_weight         1524.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-05-25
_audit_creation_method
;
FinalCif V88 by Daniel Kratzert, Freiburg 2023,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                101.977(3)
_cell_angle_beta                 92.500(3)
_cell_angle_gamma                105.115(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9675(10)
_cell_length_b                   15.5987(11)
_cell_length_c                   17.3739(13)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.47
_cell_measurement_theta_min      2.61
_cell_volume                     3555.6(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.465
_diffrn_reflns_theta_min         2.614
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7157.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         12993
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0335P)²+4.6813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12170
_reflns_number_total             12993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02416h2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 1571920--1571922.cif.'
_cod_original_cell_volume        3555.6(4)
_cod_database_code               1571922
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C23, C91, C45, C39
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
 C23A, C45A, C91A, C39
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C91A)=Sof(H91D)=Sof(H91E)=
 Sof(H91F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C13(H13), C19(H19), C20(H20), C25(H25), C27(H27), C31(H31), C47(H47),
 C54(H54), C59(H59), C65(H65), C76(H76), C81(H81), C86(H86), C2(H2), C15(H15),
 C17(H17), C29(H29), C33(H33), C34(H34), C41(H41), C57(H57), C63(H63), C66(H66),
  C67(H67), C69(H69), C71(H71), C73(H73)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C79(H79A,H79B,
 H79C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C11(H11A,H11B,H11C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C45(H45A,H45B,H45C), C83(H83A,H83B,H83C),
 C91(H91A,H91B,H91C), C23A(H23D,H23E,H23F), C91A(H91D,H91E,H91F), C45A(H45D,
 H45E,H45F)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.793
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.39448(2) 0.28941(2) 0.84144(2) 0.01785(7) Uani 1 1 d . . . . .
N1 N -0.17000(14) 0.12346(13) 0.62659(11) 0.0201(4) Uani 1 1 d . . . . .
N2 N -0.13995(14) 0.10265(13) 0.48967(12) 0.0205(4) Uani 1 1 d . . . . .
N3 N -0.01166(14) 0.08425(12) 0.37292(11) 0.0176(4) Uani 1 1 d . . . . .
N4 N 0.15130(14) 0.08312(13) 0.33522(11) 0.0182(4) Uani 1 1 d . . . . .
C1 C -0.19686(17) 0.10831(16) 0.54914(14) 0.0216(5) Uani 1 1 d . . . . .
H1 H -0.265452 0.100559 0.534541 0.026 Uiso 1 1 calc R U . . .
C3 C 0.23469(16) 0.15320(14) 0.71150(12) 0.0148(4) Uani 1 1 d . . . . .
C4 C -0.00421(16) 0.13201(14) 0.59088(13) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.45585(19) -0.02792(17) 0.27339(15) 0.0262(5) Uani 1 1 d . . . . .
H5A H 0.498381 -0.049498 0.234828 0.039 Uiso 1 1 calc R U . . .
H5B H 0.397662 -0.019548 0.245459 0.039 Uiso 1 1 calc R U . . .
H5C H 0.433667 -0.072952 0.305324 0.039 Uiso 1 1 calc R U . . .
C9 C -0.14717(18) 0.20520(17) 0.93025(14) 0.0238(5) Uani 1 1 d . . . . .
C10 C 0.43347(16) 0.15320(14) 0.53186(13) 0.0159(4) Uani 1 1 d . . . . .
C13 C 0.58100(17) 0.22557(15) 0.63030(14) 0.0196(4) Uani 1 1 d . . . . .
H13 H 0.621864 0.218702 0.588416 0.024 Uiso 1 1 calc R U . . .
C16 C 0.09911(16) 0.14334(14) 0.61411(13) 0.0148(4) Uani 1 1 d . . . . .
C18 C 0.26106(16) 0.11641(15) 0.78006(12) 0.0153(4) Uani 1 1 d . . . . .
C19 C 0.22925(19) -0.01163(17) 0.84238(14) 0.0255(5) Uani 1 1 d . . . . .
H19 H 0.195817 -0.073364 0.841243 0.031 Uiso 1 1 calc R U . . .
C20 C -0.10624(17) 0.16194(15) 0.78717(13) 0.0191(4) Uani 1 1 d . . . . .
H20 H -0.173175 0.156877 0.769305 0.023 Uiso 1 1 calc R U . . .
C22 C 0.46245(16) 0.25174(14) 0.75217(13) 0.0169(4) Uani 1 1 d . . . . .
C25 C 0.05425(17) 0.07480(15) 0.32114(13) 0.0191(4) Uani 1 1 d . . . . .
H25 H 0.028933 0.060193 0.266978 0.023 Uiso 1 1 calc R U . . .
C26 C 0.29256(16) 0.11453(14) 0.43193(13) 0.0164(4) Uani 1 1 d . . . . .
C27 C 0.49017(16) 0.12616(15) 0.47112(13) 0.0176(4) Uani 1 1 d . . . . .
H27 H 0.558008 0.130012 0.484765 0.021 Uiso 1 1 calc R U . . .
C31 C 0.62489(17) 0.26730(16) 0.70586(14) 0.0214(5) Uani 1 1 d . . . . .
H31 H 0.695456 0.286488 0.716481 0.026 Uiso 1 1 calc R U . . .
C32 C 0.41389(16) 0.20322(14) 0.67570(13) 0.0152(4) Uani 1 1 d . . . . .
C37 C 0.54179(18) 0.13556(17) 0.27815(14) 0.0232(5) Uani 1 1 d . . . . .
H37A H 0.576470 0.194719 0.312875 0.035 Uiso 1 1 calc R U . . .
H37B H 0.480646 0.140060 0.251407 0.035 Uiso 1 1 calc R U . . .
H37C H 0.585251 0.118016 0.238608 0.035 Uiso 1 1 calc R U . . .
C43 C -0.1548(3) 0.1440(2) 0.98918(18) 0.0417(7) Uani 1 1 d . . . . .
H43A H -0.186350 0.080541 0.961690 0.063 Uiso 1 1 calc R U . . .
H43B H -0.195010 0.162844 1.030881 0.063 Uiso 1 1 calc R U . . .
H43C H -0.087848 0.149379 1.012772 0.063 Uiso 1 1 calc R U . . .
C44 C 0.06130(16) 0.15456(14) 0.75375(13) 0.0159(4) Uani 1 1 d . . . . .
C46 C 0.26767(16) 0.15525(14) 0.57514(13) 0.0147(4) Uani 1 1 d . . . . .
C47 C 0.21304(16) 0.02569(15) 0.77850(13) 0.0182(4) Uani 1 1 d . . . . .
H47 H 0.169013 -0.010881 0.733602 0.022 Uiso 1 1 calc R U . . .
C50 C 0.12603(16) 0.11800(14) 0.47309(13) 0.0151(4) Uani 1 1 d . . . . .
C51 C 0.30489(16) 0.17175(14) 0.65601(13) 0.0148(4) Uani 1 1 d . . . . .
C52 C 0.18789(16) 0.10521(14) 0.41182(13) 0.0160(4) Uani 1 1 d . . . . .
C54 C 0.35304(17) 0.09158(15) 0.37343(13) 0.0177(4) Uani 1 1 d . . . . .
H54 H 0.326126 0.073797 0.319527 0.021 Uiso 1 1 calc R U . . .
C59 C 0.08725(17) 0.17243(15) 0.83598(13) 0.0181(4) Uani 1 1 d . . . . .
H59 H 0.153530 0.176337 0.854685 0.022 Uiso 1 1 calc R U . . .
C60 C 0.02476(16) 0.10571(14) 0.44954(13) 0.0164(4) Uani 1 1 d . . . . .
C65 C 0.34515(19) 0.13086(17) 0.90895(14) 0.0254(5) Uani 1 1 d . . . . .
H65 H 0.390949 0.166967 0.952998 0.030 Uiso 1 1 calc R U . . .
C68 C -0.03880(16) 0.14949(14) 0.73080(13) 0.0162(4) Uani 1 1 d . . . . .
C70 C 0.32812(16) 0.16692(15) 0.84477(13) 0.0180(4) Uani 1 1 d . . . . .
C72 C 0.13295(16) 0.14954(14) 0.69377(13) 0.0148(4) Uani 1 1 d . . . . .
C74 C -0.07304(16) 0.13466(14) 0.64767(13) 0.0172(4) Uani 1 1 d . . . . .
C75 C 0.51519(17) 0.06337(15) 0.32758(13) 0.0193(5) Uani 1 1 d . . . . .
C76 C 0.02017(17) 0.18444(15) 0.89021(13) 0.0193(4) Uani 1 1 d . . . . .
H76 H 0.041453 0.195264 0.944909 0.023 Uiso 1 1 calc R U . . .
C78 C -0.07858(17) 0.18123(15) 0.86741(13) 0.0192(4) Uani 1 1 d . . . . .
C79 C 0.61214(18) 0.05110(17) 0.36256(14) 0.0235(5) Uani 1 1 d . . . . .
H79A H 0.654190 0.110166 0.392862 0.035 Uiso 1 1 calc R U . . .
H79B H 0.647727 0.026737 0.319658 0.035 Uiso 1 1 calc R U . . .
H79C H 0.596469 0.008562 0.397527 0.035 Uiso 1 1 calc R U . . .
C80 C 0.33165(16) 0.14343(14) 0.51282(13) 0.0153(4) Uani 1 1 d . . . . .
C81 C 0.2945(2) 0.04154(19) 0.90799(15) 0.0316(6) Uani 1 1 d . . . . .
H81 H 0.304298 0.016478 0.952124 0.038 Uiso 1 1 calc R U . . .
C82 C -0.04268(16) 0.11450(14) 0.51082(13) 0.0165(4) Uani 1 1 d . . . . .
C84 C 0.45187(17) 0.09421(15) 0.39245(13) 0.0171(4) Uani 1 1 d . . . . .
C85 C -0.1004(2) 0.3040(2) 0.97588(19) 0.0405(7) Uani 1 1 d . . . . .
H85A H -0.141058 0.319803 1.018269 0.061 Uiso 1 1 calc R U . . .
H85B H -0.097305 0.344984 0.939703 0.061 Uiso 1 1 calc R U . . .
H85C H -0.032839 0.310336 0.998815 0.061 Uiso 1 1 calc R U . . .
C86 C 0.56520(17) 0.28117(15) 0.76658(14) 0.0198(4) Uani 1 1 d . . . . .
H86 H 0.595374 0.311238 0.818614 0.024 Uiso 1 1 calc R U . . .
C89 C -0.2502(2) 0.1979(3) 0.89397(18) 0.0620(12) Uani 1 1 d . . . . .
H89A H -0.282110 0.134684 0.865916 0.093 Uiso 1 1 calc R U . . .
H89B H -0.244923 0.237791 0.856675 0.093 Uiso 1 1 calc R U . . .
H89C H -0.290423 0.216435 0.935810 0.093 Uiso 1 1 calc R U . . .
C90 C 0.47703(16) 0.19295(14) 0.61386(13) 0.0163(4) Uani 1 1 d . . . . .
C93 C 0.16461(16) 0.13931(14) 0.55463(13) 0.0152(4) Uani 1 1 d . . . . .
Se02 Se 0.17163(2) 0.38686(2) 0.81245(2) 0.02021(7) Uani 1 1 d . . . . .
N5 N 0.28644(14) 0.29191(13) 0.30998(11) 0.0183(4) Uani 1 1 d . . . . .
N6 N 0.46073(14) 0.32170(13) 0.34806(11) 0.0187(4) Uani 1 1 d . . . . .
N7 N 0.62212(14) 0.38608(13) 0.46184(11) 0.0191(4) Uani 1 1 d . . . . .
N8 N 0.69007(14) 0.45356(13) 0.59668(12) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.69595(17) 0.42222(16) 0.52017(14) 0.0206(5) Uani 1 1 d . . . . .
H2 H 0.761294 0.426133 0.505208 0.025 Uiso 1 1 calc R U . . .
C6 C 0.23581(16) 0.37421(14) 0.54860(13) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.05941(16) 0.35572(14) 0.50349(14) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.44509(16) 0.34797(14) 0.42383(13) 0.0162(4) Uani 1 1 d . . . . .
C11 C -0.0985(2) 0.38725(19) 0.2920(2) 0.0414(7) Uani 1 1 d . . . . .
H11A H -0.036230 0.426921 0.280838 0.062 Uiso 1 1 calc R U . . .
H11B H -0.118041 0.415537 0.342404 0.062 Uiso 1 1 calc R U . . .
H11C H -0.151064 0.378482 0.249498 0.062 Uiso 1 1 calc R U . . .
C12 C 0.17215(16) 0.32267(14) 0.40573(13) 0.0167(4) Uani 1 1 d . . . . .
C14 C 0.33306(16) 0.37662(14) 0.52828(13) 0.0149(4) Uani 1 1 d . . . . .
C15 C 0.36050(18) 0.68387(16) 0.82081(14) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.397987 0.744326 0.821282 0.026 Uiso 1 1 calc R U . . .
C17 C -0.05999(18) 0.36859(17) 0.60436(15) 0.0249(5) Uani 1 1 d . . . . .
H17 H -0.110535 0.359950 0.562846 0.030 Uiso 1 1 calc R U . . .
C21 C -0.0586(2) 0.2495(2) 0.21646(16) 0.0342(6) Uani 1 1 d . . . . .
H21A H -0.115050 0.238301 0.176698 0.051 Uiso 1 1 calc R U . . .
H21B H -0.045533 0.191503 0.219513 0.051 Uiso 1 1 calc R U . . .
H21C H 0.000670 0.289695 0.201519 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7992(8) 0.4925(7) 0.9027(5) 0.050(2) Uani 0.62(2) 1 d . . P A 1
H23A H 0.859305 0.514205 0.940350 0.075 Uiso 0.62(2) 1 calc R U P A 1
H23B H 0.815999 0.466089 0.850491 0.075 Uiso 0.62(2) 1 calc R U P A 1
H23C H 0.749269 0.446013 0.920718 0.075 Uiso 0.62(2) 1 calc R U P A 1
C24 C 0.24917(16) 0.50888(15) 0.81909(13) 0.0183(4) Uani 1 1 d . . . . .
C28 C 0.11561(16) 0.39190(14) 0.64799(13) 0.0165(4) Uani 1 1 d . . . . .
C29 C -0.01264(18) 0.38186(16) 0.74081(15) 0.0240(5) Uani 1 1 d . . . . .
H29 H -0.030224 0.381432 0.792962 0.029 Uiso 1 1 calc R U . . .
C30 C 0.27093(16) 0.31911(14) 0.38611(13) 0.0163(4) Uani 1 1 d . . . . .
C33 C -0.01400(17) 0.33874(15) 0.44073(14) 0.0203(5) Uani 1 1 d . . . . .
H33 H -0.077574 0.346056 0.452512 0.024 Uiso 1 1 calc R U . . .
C34 C 0.09553(16) 0.30361(14) 0.34517(13) 0.0179(4) Uani 1 1 d . . . . .
H34 H 0.107936 0.284884 0.291817 0.021 Uiso 1 1 calc R U . . .
C36 C 0.51297(16) 0.41115(14) 0.56340(13) 0.0153(4) Uani 1 1 d . . . . .
C38 C 0.53039(16) 0.38174(14) 0.48430(13) 0.0156(4) Uani 1 1 d . . . . .
C39 C 0.75612(19) 0.57413(18) 0.89693(15) 0.0270(5) Uani 1 1 d . . . . .
C40 C 0.29943(16) 0.52528(15) 0.75369(13) 0.0164(4) Uani 1 1 d . . . . .
C41 C -0.08489(18) 0.37504(18) 0.68068(16) 0.0279(5) Uani 1 1 d . . . . .
H41 H -0.150832 0.374830 0.692118 0.033 Uiso 1 1 calc R U . . .
C42 C 0.58545(16) 0.48014(14) 0.70149(13) 0.0166(4) Uani 1 1 d . . . . .
C45 C 0.7308(11) 0.6115(8) 0.9809(6) 0.044(2) Uani 0.62(2) 1 d . . P A 1
H45A H 0.684240 0.562455 0.998730 0.067 Uiso 0.62(2) 1 calc R U P A 1
H45B H 0.700202 0.661063 0.979810 0.067 Uiso 0.62(2) 1 calc R U P A 1
H45C H 0.792092 0.634521 1.017383 0.067 Uiso 0.62(2) 1 calc R U P A 1
C48 C 0.21944(16) 0.40534(14) 0.62872(13) 0.0155(4) Uani 1 1 d . . . . .
C49 C 0.08491(17) 0.38927(15) 0.72478(14) 0.0193(4) Uani 1 1 d . . . . .
C53 C 0.00136(16) 0.31159(14) 0.36167(14) 0.0185(4) Uani 1 1 d . . . . .
C55 C 0.40127(16) 0.44534(14) 0.66598(13) 0.0151(4) Uani 1 1 d . . . . .
C56 C 0.30450(16) 0.45220(14) 0.68406(13) 0.0155(4) Uani 1 1 d . . . . .
C57 C 0.48287(17) 0.49614(15) 0.80786(14) 0.0202(5) Uani 1 1 d . . . . .
H57 H 0.419034 0.489166 0.826619 0.024 Uiso 1 1 calc R U . . .
C58 C 0.41473(16) 0.40853(14) 0.58711(13) 0.0151(4) Uani 1 1 d . . . . .
C61 C 0.66258(17) 0.53707(15) 0.83775(14) 0.0207(5) Uani 1 1 d . . . . .
C62 C 0.15517(16) 0.34869(14) 0.48587(13) 0.0154(4) Uani 1 1 d . . . . .
C63 C 0.66980(17) 0.51197(15) 0.75757(14) 0.0192(4) Uani 1 1 d . . . . .
H63 H 0.733876 0.516362 0.739752 0.023 Uiso 1 1 calc R U . . .
C64 C 0.03840(17) 0.37445(15) 0.58616(14) 0.0186(4) Uani 1 1 d . . . . .
C66 C 0.38013(17) 0.29496(15) 0.29582(13) 0.0200(5) Uani 1 1 d . . . . .
H66 H 0.390692 0.275767 0.242072 0.024 Uiso 1 1 calc R U . . .
C67 C 0.35305(16) 0.61431(15) 0.75391(13) 0.0176(4) Uani 1 1 d . . . . .
H67 H 0.384400 0.627542 0.708669 0.021 Uiso 1 1 calc R U . . .
C69 C 0.56634(18) 0.52573(16) 0.86173(14) 0.0221(5) Uani 1 1 d . . . . .
H69 H 0.558577 0.538833 0.916612 0.026 Uiso 1 1 calc R U . . .
C71 C 0.25605(18) 0.57779(17) 0.88562(14) 0.0230(5) Uani 1 1 d . . . . .
H71 H 0.221883 0.565239 0.929855 0.028 Uiso 1 1 calc R U . . .
C73 C 0.31351(19) 0.66539(17) 0.88676(14) 0.0252(5) Uani 1 1 d . . . . .
H73 H 0.320706 0.712764 0.932684 0.030 Uiso 1 1 calc R U . . .
C77 C -0.08316(17) 0.29483(16) 0.29686(14) 0.0224(5) Uani 1 1 d . . . . .
C83 C -0.17912(18) 0.23328(19) 0.31671(16) 0.0297(6) Uani 1 1 d . . . . .
H83A H -0.201982 0.265697 0.363730 0.045 Uiso 1 1 calc R U . . .
H83B H -0.166162 0.177732 0.327132 0.045 Uiso 1 1 calc R U . . .
H83C H -0.230652 0.217016 0.271986 0.045 Uiso 1 1 calc R U . . .
C88 C 0.48936(16) 0.47580(14) 0.72542(13) 0.0165(4) Uani 1 1 d . . . . .
C91 C 0.8314(9) 0.6446(10) 0.8698(6) 0.069(3) Uani 0.62(2) 1 d . . P A 1
H91A H 0.892140 0.665098 0.906845 0.103 Uiso 0.62(2) 1 calc R U P A 1
H91B H 0.804943 0.696429 0.867691 0.103 Uiso 0.62(2) 1 calc R U P A 1
H91C H 0.847041 0.618774 0.817065 0.103 Uiso 0.62(2) 1 calc R U P A 1
C92 C 0.59802(16) 0.44836(14) 0.61883(13) 0.0170(4) Uani 1 1 d . . . . .
C94 C 0.35002(16) 0.34770(14) 0.44710(13) 0.0148(4) Uani 1 1 d . . . . .
Cl1 Cl -0.30006(6) -0.11093(7) 0.87921(5) 0.0581(2) Uani 1 1 d . . . . .
Cl2 Cl -0.08633(7) -0.08266(6) 0.91585(6) 0.0576(2) Uani 1 1 d . . . . .
C87 C -0.1827(2) -0.0978(2) 0.84216(16) 0.0375(6) Uani 1 1 d . . . . .
H87A H -0.185123 -0.152367 0.800373 0.045 Uiso 1 1 calc R U . . .
H87B H -0.168359 -0.044371 0.817766 0.045 Uiso 1 1 calc R U . . .
C23A C 0.8312(13) 0.5209(11) 0.8767(12) 0.058(4) Uani 0.38(2) 1 d . . P A 2
H23D H 0.884930 0.539446 0.920017 0.087 Uiso 0.38(2) 1 calc R U P A 2
H23E H 0.859152 0.533177 0.828010 0.087 Uiso 0.38(2) 1 calc R U P A 2
H23F H 0.798397 0.455601 0.868845 0.087 Uiso 0.38(2) 1 calc R U P A 2
C91A C 0.8063(10) 0.6741(8) 0.8861(8) 0.033(2) Uani 0.38(2) 1 d . . P A 2
H91D H 0.869137 0.700249 0.920417 0.050 Uiso 0.38(2) 1 calc R U P A 2
H91E H 0.761155 0.712254 0.900249 0.050 Uiso 0.38(2) 1 calc R U P A 2
H91F H 0.819436 0.671452 0.830793 0.050 Uiso 0.38(2) 1 calc R U P A 2
C45A C 0.737(2) 0.5861(18) 0.9815(13) 0.060(4) Uani 0.38(2) 1 d . . P A 2
H45D H 0.706331 0.526448 0.992594 0.090 Uiso 0.38(2) 1 calc R U P A 2
H45E H 0.691425 0.624683 0.992290 0.090 Uiso 0.38(2) 1 calc R U P A 2
H45F H 0.799806 0.615156 1.015172 0.090 Uiso 0.38(2) 1 calc R U P A 2
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'
Cl Cl 0.3639 0.7018 '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'
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
C70 Se01 C22 92.95(9) . . ?
C1 N1 C74 116.09(19) . . ?
C1 N2 C82 115.46(19) . . ?
C25 N3 C60 115.49(19) . . ?
C25 N4 C52 115.98(19) . . ?
N1 C1 H1 115.8 . . ?
N2 C1 N1 128.5(2) . . ?
N2 C1 H1 115.8 . . ?
C51 C3 C18 119.74(19) . . ?
C51 C3 C72 120.54(19) . . ?
C72 C3 C18 118.23(18) . . ?
C74 C4 C16 120.8(2) . . ?
C74 C4 C82 116.8(2) . . ?
C82 C4 C16 122.4(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C75 C5 H5A 109.5 . . ?
C75 C5 H5B 109.5 . . ?
C75 C5 H5C 109.5 . . ?
C43 C9 C78 110.4(2) . . ?
C43 C9 C85 107.9(2) . . ?
C85 C9 C78 108.0(2) . . ?
C89 C9 C43 109.8(3) . . ?
C89 C9 C78 112.2(2) . . ?
C89 C9 C85 108.3(3) . . ?
C27 C10 C90 122.4(2) . . ?
C80 C10 C27 118.8(2) . . ?
C80 C10 C90 118.77(19) . . ?
C31 C13 H13 119.4 . . ?
C31 C13 C90 121.3(2) . . ?
C90 C13 H13 119.4 . . ?
C72 C16 C4 120.87(19) . . ?
C93 C16 C4 118.4(2) . . ?
C93 C16 C72 120.4(2) . . ?
C47 C18 C3 117.11(19) . . ?
C70 C18 C3 124.3(2) . . ?
C70 C18 C47 118.5(2) . . ?
C47 C19 H19 120.0 . . ?
C47 C19 C81 120.0(2) . . ?
C81 C19 H19 120.0 . . ?
C68 C20 H20 118.8 . . ?
C78 C20 H20 118.8 . . ?
C78 C20 C68 122.3(2) . . ?
C32 C22 Se01 124.40(16) . . ?
C86 C22 Se01 113.88(17) . . ?
C86 C22 C32 121.6(2) . . ?
N3 C25 N4 128.5(2) . . ?
N3 C25 H25 115.7 . . ?
N4 C25 H25 115.7 . . ?
C54 C26 C52 120.9(2) . . ?
C54 C26 C80 120.4(2) . . ?
C80 C26 C52 118.69(19) . . ?
C10 C27 H27 118.4 . . ?
C84 C27 C10 123.2(2) . . ?
C84 C27 H27 118.4 . . ?
C13 C31 H31 120.3 . . ?
C13 C31 C86 119.5(2) . . ?
C86 C31 H31 120.3 . . ?
C22 C32 C51 124.29(19) . . ?
C22 C32 C90 116.28(19) . . ?
C90 C32 C51 119.17(19) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C75 C37 H37A 109.5 . . ?
C75 C37 H37B 109.5 . . ?
C75 C37 H37C 109.5 . . ?
C9 C43 H43A 109.5 . . ?
C9 C43 H43B 109.5 . . ?
C9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C59 C44 C68 115.22(19) . . ?
C59 C44 C72 124.3(2) . . ?
C68 C44 C72 120.3(2) . . ?
C51 C46 C80 120.90(19) . . ?
C93 C46 C51 119.67(19) . . ?
C93 C46 C80 118.99(19) . . ?
C18 C47 H47 119.8 . . ?
C19 C47 C18 120.3(2) . . ?
C19 C47 H47 119.8 . . ?
C52 C50 C93 121.3(2) . . ?
C60 C50 C52 116.5(2) . . ?
C60 C50 C93 122.2(2) . . ?
C3 C51 C32 124.64(19) . . ?
C3 C51 C46 117.85(19) . . ?
C46 C51 C32 117.46(19) . . ?
N4 C52 C26 119.26(19) . . ?
N4 C52 C50 121.4(2) . . ?
C50 C52 C26 119.4(2) . . ?
C26 C54 H54 119.3 . . ?
C84 C54 C26 121.5(2) . . ?
C84 C54 H54 119.3 . . ?
C44 C59 H59 118.8 . . ?
C76 C59 C44 122.5(2) . . ?
C76 C59 H59 118.8 . . ?
N3 C60 C50 122.1(2) . . ?
N3 C60 C82 119.5(2) . . ?
C50 C60 C82 118.37(19) . . ?
C70 C65 H65 120.4 . . ?
C81 C65 H65 120.4 . . ?
C81 C65 C70 119.1(2) . . ?
C20 C68 C44 121.4(2) . . ?
C20 C68 C74 118.5(2) . . ?
C44 C68 C74 120.1(2) . . ?
C18 C70 Se01 116.34(16) . . ?
C18 C70 C65 121.8(2) . . ?
C65 C70 Se01 121.81(18) . . ?
C3 C72 C44 123.99(19) . . ?
C16 C72 C3 117.92(19) . . ?
C16 C72 C44 118.07(19) . . ?
N1 C74 C4 121.4(2) . . ?
N1 C74 C68 119.1(2) . . ?
C4 C74 C68 119.5(2) . . ?
C5 C75 C84 109.93(19) . . ?
C37 C75 C5 109.10(19) . . ?
C37 C75 C84 109.05(18) . . ?
C79 C75 C5 108.32(19) . . ?
C79 C75 C37 108.55(19) . . ?
C79 C75 C84 111.84(19) . . ?
C59 C76 H76 118.9 . . ?
C59 C76 C78 122.2(2) . . ?
C78 C76 H76 118.9 . . ?
C20 C78 C9 123.4(2) . . ?
C20 C78 C76 116.3(2) . . ?
C76 C78 C9 120.2(2) . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C10 C80 C26 118.4(2) . . ?
C10 C80 C46 120.0(2) . . ?
C26 C80 C46 121.4(2) . . ?
C19 C81 H81 120.0 . . ?
C65 C81 C19 120.1(2) . . ?
C65 C81 H81 120.0 . . ?
N2 C82 C4 121.8(2) . . ?
N2 C82 C60 119.4(2) . . ?
C4 C82 C60 118.72(19) . . ?
C27 C84 C54 117.5(2) . . ?
C27 C84 C75 122.0(2) . . ?
C54 C84 C75 120.6(2) . . ?
C9 C85 H85A 109.5 . . ?
C9 C85 H85B 109.5 . . ?
C9 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C22 C86 C31 120.8(2) . . ?
C22 C86 H86 119.6 . . ?
C31 C86 H86 119.6 . . ?
C9 C89 H89A 109.5 . . ?
C9 C89 H89B 109.5 . . ?
C9 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C13 C90 C10 119.3(2) . . ?
C13 C90 C32 120.4(2) . . ?
C32 C90 C10 120.15(19) . . ?
C16 C93 C50 119.8(2) . . ?
C46 C93 C16 120.3(2) . . ?
C46 C93 C50 119.90(19) . . ?
C24 Se02 C49 92.30(9) . . ?
C66 N5 C30 116.45(19) . . ?
C66 N6 C8 115.77(19) . . ?
C2 N7 C38 114.73(19) . . ?
C2 N8 C92 116.5(2) . . ?
N7 C2 H2 115.8 . . ?
N8 C2 N7 128.5(2) . . ?
N8 C2 H2 115.8 . . ?
C14 C6 C48 120.3(2) . . ?
C14 C6 C62 118.7(2) . . ?
C48 C6 C62 120.66(19) . . ?
C33 C7 C62 118.4(2) . . ?
C33 C7 C64 122.2(2) . . ?
C62 C7 C64 119.3(2) . . ?
N6 C8 C38 119.01(19) . . ?
N6 C8 C94 122.4(2) . . ?
C94 C8 C38 118.51(19) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C77 C11 H11A 109.5 . . ?
C77 C11 H11B 109.5 . . ?
C77 C11 H11C 109.5 . . ?
C34 C12 C30 119.5(2) . . ?
C34 C12 C62 120.7(2) . . ?
C62 C12 C30 119.7(2) . . ?
C6 C14 C94 120.3(2) . . ?
C58 C14 C6 120.4(2) . . ?
C58 C14 C94 119.28(19) . . ?
C67 C15 H15 119.8 . . ?
C73 C15 H15 119.8 . . ?
C73 C15 C67 120.5(2) . . ?
C41 C17 H17 119.1 . . ?
C41 C17 C64 121.7(2) . . ?
C64 C17 H17 119.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C77 C21 H21A 109.5 . . ?
C77 C21 H21B 109.5 . . ?
C77 C21 H21C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C39 C23 H23A 109.5 . . ?
C39 C23 H23B 109.5 . . ?
C39 C23 H23C 109.5 . . ?
C40 C24 Se02 116.55(17) . . ?
C71 C24 Se02 121.87(17) . . ?
C71 C24 C40 121.6(2) . . ?
C49 C28 C48 124.5(2) . . ?
C64 C28 C48 119.2(2) . . ?
C64 C28 C49 116.2(2) . . ?
C41 C29 H29 120.0 . . ?
C49 C29 H29 120.0 . . ?
C49 C29 C41 120.0(2) . . ?
N5 C30 C12 119.7(2) . . ?
N5 C30 C94 121.2(2) . . ?
C94 C30 C12 119.0(2) . . ?
C7 C33 H33 118.4 . . ?
C53 C33 C7 123.3(2) . . ?
C53 C33 H33 118.4 . . ?
C12 C34 H34 119.5 . . ?
C53 C34 C12 121.0(2) . . ?
C53 C34 H34 119.5 . . ?
C38 C36 C58 122.8(2) . . ?
C38 C36 C92 116.2(2) . . ?
C92 C36 C58 120.8(2) . . ?
N7 C38 C8 118.7(2) . . ?
N7 C38 C36 122.9(2) . . ?
C36 C38 C8 118.30(19) . . ?
C45 C39 C23 106.4(5) . . ?
C61 C39 C23 107.6(4) . . ?
C61 C39 C45 111.4(6) . . ?
C61 C39 C91A 105.6(5) . . ?
C91 C39 C23 109.6(6) . . ?
C91 C39 C45 111.2(7) . . ?
C91 C39 C61 110.5(4) . . ?
C23A C39 C61 111.5(5) . . ?
C23A C39 C91A 106.2(8) . . ?
C45A C39 C61 114.8(11) . . ?
C45A C39 C23A 112.8(10) . . ?
C45A C39 C91A 105.1(10) . . ?
C24 C40 C56 124.1(2) . . ?
C67 C40 C24 118.8(2) . . ?
C67 C40 C56 117.01(19) . . ?
C17 C41 C29 119.3(2) . . ?
C17 C41 H41 120.4 . . ?
C29 C41 H41 120.4 . . ?
C63 C42 C88 120.5(2) . . ?
C63 C42 C92 119.1(2) . . ?
C88 C42 C92 120.3(2) . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C6 C48 C28 117.97(19) . . ?
C56 C48 C6 117.75(19) . . ?
C56 C48 C28 124.2(2) . . ?
C28 C49 Se02 123.43(17) . . ?
C29 C49 Se02 114.14(17) . . ?
C29 C49 C28 122.3(2) . . ?
C33 C53 C77 119.7(2) . . ?
C34 C53 C33 117.7(2) . . ?
C34 C53 C77 122.5(2) . . ?
C56 C55 C88 123.5(2) . . ?
C58 C55 C56 118.8(2) . . ?
C58 C55 C88 117.74(19) . . ?
C48 C56 C40 121.11(19) . . ?
C48 C56 C55 120.46(19) . . ?
C55 C56 C40 117.06(19) . . ?
C69 C57 H57 119.0 . . ?
C69 C57 C88 121.9(2) . . ?
C88 C57 H57 119.0 . . ?
C14 C58 C36 118.43(19) . . ?
C14 C58 C55 120.24(19) . . ?
C55 C58 C36 121.0(2) . . ?
C63 C61 C39 120.8(2) . . ?
C63 C61 C69 117.0(2) . . ?
C69 C61 C39 122.2(2) . . ?
C7 C62 C6 120.1(2) . . ?
C7 C62 C12 118.8(2) . . ?
C12 C62 C6 120.94(19) . . ?
C42 C63 H63 118.9 . . ?
C61 C63 C42 122.2(2) . . ?
C61 C63 H63 118.9 . . ?
C17 C64 C7 119.9(2) . . ?
C17 C64 C28 119.8(2) . . ?
C28 C64 C7 120.2(2) . . ?
N5 C66 H66 116.1 . . ?
N6 C66 N5 127.7(2) . . ?
N6 C66 H66 116.1 . . ?
C15 C67 H67 120.1 . . ?
C40 C67 C15 119.8(2) . . ?
C40 C67 H67 120.1 . . ?
C57 C69 C61 121.7(2) . . ?
C57 C69 H69 119.1 . . ?
C61 C69 H69 119.1 . . ?
C24 C71 H71 120.4 . . ?
C24 C71 C73 119.1(2) . . ?
C73 C71 H71 120.4 . . ?
C15 C73 H73 120.0 . . ?
C71 C73 C15 120.1(2) . . ?
C71 C73 H73 120.0 . . ?
C11 C77 C83 109.9(2) . . ?
C21 C77 C11 108.7(2) . . ?
C21 C77 C53 111.7(2) . . ?
C21 C77 C83 108.5(2) . . ?
C53 C77 C11 107.91(19) . . ?
C53 C77 C83 110.1(2) . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C42 C88 C55 120.4(2) . . ?
C42 C88 C57 116.3(2) . . ?
C57 C88 C55 123.2(2) . . ?
C39 C91 H91A 109.5 . . ?
C39 C91 H91B 109.5 . . ?
C39 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N8 C92 C36 121.2(2) . . ?
N8 C92 C42 119.7(2) . . ?
C36 C92 C42 119.1(2) . . ?
C8 C94 C14 122.6(2) . . ?
C8 C94 C30 116.4(2) . . ?
C30 C94 C14 121.0(2) . . ?
Cl1 C87 H87A 109.1 . . ?
Cl1 C87 H87B 109.1 . . ?
Cl2 C87 Cl1 112.47(16) . . ?
Cl2 C87 H87A 109.1 . . ?
Cl2 C87 H87B 109.1 . . ?
H87A C87 H87B 107.8 . . ?
C39 C23A H23D 109.5 . . ?
C39 C23A H23E 109.5 . . ?
C39 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C39 C91A H91D 109.5 . . ?
C39 C91A H91E 109.5 . . ?
C39 C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C39 C45A H45D 109.5 . . ?
C39 C45A H45E 109.5 . . ?
C39 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
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
Se01 C22 1.922(2) . ?
Se01 C70 1.908(2) . ?
N1 C1 1.336(3) . ?
N1 C74 1.344(3) . ?
N2 C1 1.333(3) . ?
N2 C82 1.346(3) . ?
N3 C25 1.329(3) . ?
N3 C60 1.345(3) . ?
N4 C25 1.334(3) . ?
N4 C52 1.345(3) . ?
C1 H1 0.9500 . ?
C3 C18 1.496(3) . ?
C3 C51 1.423(3) . ?
C3 C72 1.425(3) . ?
C4 C16 1.436(3) . ?
C4 C74 1.409(3) . ?
C4 C82 1.414(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C75 1.537(3) . ?
C9 C43 1.527(4) . ?
C9 C78 1.536(3) . ?
C9 C85 1.534(4) . ?
C9 C89 1.513(4) . ?
C10 C27 1.407(3) . ?
C10 C80 1.407(3) . ?
C10 C90 1.465(3) . ?
C13 H13 0.9500 . ?
C13 C31 1.375(3) . ?
C13 C90 1.403(3) . ?
C16 C72 1.418(3) . ?
C16 C93 1.412(3) . ?
C18 C47 1.393(3) . ?
C18 C70 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C47 1.392(3) . ?
C19 C81 1.393(4) . ?
C20 H20 0.9500 . ?
C20 C68 1.407(3) . ?
C20 C78 1.379(3) . ?
C22 C32 1.426(3) . ?
C22 C86 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C52 1.451(3) . ?
C26 C54 1.399(3) . ?
C26 C80 1.421(3) . ?
C27 H27 0.9500 . ?
C27 C84 1.385(3) . ?
C31 H31 0.9500 . ?
C31 C86 1.389(3) . ?
C32 C51 1.473(3) . ?
C32 C90 1.429(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C75 1.534(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C59 1.409(3) . ?
C44 C68 1.414(3) . ?
C44 C72 1.481(3) . ?
C46 C51 1.424(3) . ?
C46 C80 1.447(3) . ?
C46 C93 1.412(3) . ?
C47 H47 0.9500 . ?
C50 C52 1.415(3) . ?
C50 C60 1.407(3) . ?
C50 C93 1.433(3) . ?
C54 H54 0.9500 . ?
C54 C84 1.393(3) . ?
C59 H59 0.9500 . ?
C59 C76 1.377(3) . ?
C60 C82 1.461(3) . ?
C65 H65 0.9500 . ?
C65 C70 1.387(3) . ?
C65 C81 1.385(4) . ?
C68 C74 1.453(3) . ?
C75 C79 1.534(3) . ?
C75 C84 1.539(3) . ?
C76 H76 0.9500 . ?
C76 C78 1.404(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
Se02 C24 1.906(2) . ?
Se02 C49 1.917(2) . ?
N5 C30 1.348(3) . ?
N5 C66 1.333(3) . ?
N6 C8 1.340(3) . ?
N6 C66 1.332(3) . ?
N7 C2 1.333(3) . ?
N7 C38 1.344(3) . ?
N8 C2 1.332(3) . ?
N8 C92 1.345(3) . ?
C2 H2 0.9500 . ?
C6 C14 1.411(3) . ?
C6 C48 1.425(3) . ?
C6 C62 1.447(3) . ?
C7 C33 1.397(3) . ?
C7 C62 1.412(3) . ?
C7 C64 1.463(3) . ?
C8 C38 1.461(3) . ?
C8 C94 1.404(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C77 1.530(3) . ?
C12 C30 1.448(3) . ?
C12 C34 1.395(3) . ?
C12 C62 1.416(3) . ?
C14 C58 1.409(3) . ?
C14 C94 1.439(3) . ?
C15 H15 0.9500 . ?
C15 C67 1.395(3) . ?
C15 C73 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C41 1.376(4) . ?
C17 C64 1.408(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C77 1.526(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C39 1.562(8) . ?
C24 C40 1.395(3) . ?
C24 C71 1.386(3) . ?
C28 C48 1.474(3) . ?
C28 C49 1.424(3) . ?
C28 C64 1.420(3) . ?
C29 H29 0.9500 . ?
C29 C41 1.388(4) . ?
C29 C49 1.383(3) . ?
C30 C94 1.410(3) . ?
C33 H33 0.9500 . ?
C33 C53 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C53 1.390(3) . ?
C36 C38 1.409(3) . ?
C36 C58 1.443(3) . ?
C36 C92 1.409(3) . ?
C39 C45 1.547(9) . ?
C39 C61 1.530(3) . ?
C39 C91 1.480(8) . ?
C39 C23A 1.509(13) . ?
C39 C91A 1.588(11) . ?
C39 C45A 1.49(2) . ?
C40 C56 1.498(3) . ?
C40 C67 1.394(3) . ?
C41 H41 0.9500 . ?
C42 C63 1.406(3) . ?
C42 C88 1.411(3) . ?
C42 C92 1.453(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 C56 1.423(3) . ?
C53 C77 1.527(3) . ?
C55 C56 1.427(3) . ?
C55 C58 1.412(3) . ?
C55 C88 1.479(3) . ?
C57 H57 0.9500 . ?
C57 C69 1.376(3) . ?
C57 C88 1.414(3) . ?
C61 C63 1.382(3) . ?
C61 C69 1.403(3) . ?
C63 H63 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C69 H69 0.9500 . ?
C71 H71 0.9500 . ?
C71 C73 1.388(4) . ?
C73 H73 0.9500 . ?
C77 C83 1.531(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
Cl1 C87 1.764(3) . ?
Cl2 C87 1.751(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
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
Se01 C22 C32 C51 -3.0(3) . . . . ?
Se01 C22 C32 C90 170.99(15) . . . . ?
Se01 C22 C86 C31 -173.58(17) . . . . ?
N3 C60 C82 N2 -1.2(3) . . . . ?
N3 C60 C82 C4 176.48(19) . . . . ?
C1 N1 C74 C4 1.1(3) . . . . ?
C1 N1 C74 C68 -178.7(2) . . . . ?
C1 N2 C82 C4 -0.2(3) . . . . ?
C1 N2 C82 C60 177.5(2) . . . . ?
C3 C18 C47 C19 -176.1(2) . . . . ?
C3 C18 C70 Se01 -3.2(3) . . . . ?
C3 C18 C70 C65 176.0(2) . . . . ?
C4 C16 C72 C3 174.95(19) . . . . ?
C4 C16 C72 C44 -6.8(3) . . . . ?
C4 C16 C93 C46 176.38(19) . . . . ?
C4 C16 C93 C50 -4.3(3) . . . . ?
C5 C75 C84 C27 133.9(2) . . . . ?
C5 C75 C84 C54 -46.7(3) . . . . ?
C10 C27 C84 C54 1.8(3) . . . . ?
C10 C27 C84 C75 -178.8(2) . . . . ?
C13 C31 C86 C22 1.4(3) . . . . ?
C16 C4 C74 N1 -179.5(2) . . . . ?
C16 C4 C74 C68 0.3(3) . . . . ?
C16 C4 C82 N2 179.0(2) . . . . ?
C16 C4 C82 C60 1.3(3) . . . . ?
C18 C3 C51 C32 -32.8(3) . . . . ?
C18 C3 C51 C46 144.4(2) . . . . ?
C18 C3 C72 C16 -151.53(19) . . . . ?
C18 C3 C72 C44 30.4(3) . . . . ?
C20 C68 C74 N1 -7.1(3) . . . . ?
C20 C68 C74 C4 173.1(2) . . . . ?
C22 C32 C51 C3 -25.2(3) . . . . ?
C22 C32 C51 C46 157.5(2) . . . . ?
C22 C32 C90 C10 -173.18(19) . . . . ?
C22 C32 C90 C13 3.1(3) . . . . ?
C25 N3 C60 C50 0.5(3) . . . . ?
C25 N3 C60 C82 -177.94(19) . . . . ?
C25 N4 C52 C26 179.33(19) . . . . ?
C25 N4 C52 C50 0.4(3) . . . . ?
C26 C54 C84 C27 -4.1(3) . . . . ?
C26 C54 C84 C75 176.45(19) . . . . ?
C27 C10 C80 C26 -5.7(3) . . . . ?
C27 C10 C80 C46 169.14(19) . . . . ?
C27 C10 C90 C13 15.6(3) . . . . ?
C27 C10 C90 C32 -168.1(2) . . . . ?
C31 C13 C90 C10 176.9(2) . . . . ?
C31 C13 C90 C32 0.6(3) . . . . ?
C32 C22 C86 C31 2.4(3) . . . . ?
C37 C75 C84 C27 -106.5(2) . . . . ?
C37 C75 C84 C54 72.9(3) . . . . ?
C43 C9 C78 C20 127.4(3) . . . . ?
C43 C9 C78 C76 -57.2(3) . . . . ?
C44 C59 C76 C78 -1.1(4) . . . . ?
C44 C68 C74 N1 175.2(2) . . . . ?
C44 C68 C74 C4 -4.6(3) . . . . ?
C47 C18 C70 Se01 177.98(15) . . . . ?
C47 C18 C70 C65 -2.9(3) . . . . ?
C47 C19 C81 C65 -1.6(4) . . . . ?
C50 C60 C82 N2 -179.7(2) . . . . ?
C50 C60 C82 C4 -2.0(3) . . . . ?
C51 C3 C18 C47 -108.6(2) . . . . ?
C51 C3 C18 C70 72.6(3) . . . . ?
C51 C3 C72 C16 14.6(3) . . . . ?
C51 C3 C72 C44 -163.6(2) . . . . ?
C51 C32 C90 C10 1.2(3) . . . . ?
C51 C32 C90 C13 177.42(19) . . . . ?
C51 C46 C80 C10 -3.5(3) . . . . ?
C51 C46 C80 C26 171.15(19) . . . . ?
C51 C46 C93 C16 2.6(3) . . . . ?
C51 C46 C93 C50 -176.77(19) . . . . ?
C52 N4 C25 N3 -1.0(3) . . . . ?
C52 C26 C54 C84 -175.5(2) . . . . ?
C52 C26 C80 C10 -179.38(19) . . . . ?
C52 C26 C80 C46 5.8(3) . . . . ?
C52 C50 C60 N3 -1.0(3) . . . . ?
C52 C50 C60 C82 177.49(18) . . . . ?
C52 C50 C93 C16 -174.16(19) . . . . ?
C52 C50 C93 C46 5.2(3) . . . . ?
C54 C26 C52 N4 -6.8(3) . . . . ?
C54 C26 C52 C50 172.13(19) . . . . ?
C54 C26 C80 C10 3.5(3) . . . . ?
C54 C26 C80 C46 -171.25(19) . . . . ?
C59 C44 C68 C20 0.2(3) . . . . ?
C59 C44 C68 C74 177.78(19) . . . . ?
C59 C44 C72 C3 6.5(3) . . . . ?
C59 C44 C72 C16 -171.6(2) . . . . ?
C59 C76 C78 C9 -173.4(2) . . . . ?
C59 C76 C78 C20 2.3(3) . . . . ?
C60 N3 C25 N4 0.6(3) . . . . ?
C60 C50 C52 N4 0.5(3) . . . . ?
C60 C50 C52 C26 -178.44(19) . . . . ?
C60 C50 C93 C16 3.7(3) . . . . ?
C60 C50 C93 C46 -176.97(19) . . . . ?
C68 C20 C78 C9 173.2(2) . . . . ?
C68 C20 C78 C76 -2.4(3) . . . . ?
C68 C44 C59 C76 -0.2(3) . . . . ?
C68 C44 C72 C3 -179.4(2) . . . . ?
C68 C44 C72 C16 2.5(3) . . . . ?
C70 C18 C47 C19 2.8(3) . . . . ?
C70 C65 C81 C19 1.5(4) . . . . ?
C72 C3 C18 C47 57.6(3) . . . . ?
C72 C3 C18 C70 -121.2(2) . . . . ?
C72 C3 C51 C32 161.3(2) . . . . ?
C72 C3 C51 C46 -21.4(3) . . . . ?
C72 C16 C93 C46 -9.6(3) . . . . ?
C72 C16 C93 C50 169.70(19) . . . . ?
C72 C44 C59 C76 174.2(2) . . . . ?
C72 C44 C68 C20 -174.44(19) . . . . ?
C72 C44 C68 C74 3.1(3) . . . . ?
C74 N1 C1 N2 0.1(4) . . . . ?
C74 C4 C16 C72 5.5(3) . . . . ?
C74 C4 C16 C93 179.48(19) . . . . ?
C74 C4 C82 N2 1.3(3) . . . . ?
C74 C4 C82 C60 -176.40(19) . . . . ?
C78 C20 C68 C44 1.2(3) . . . . ?
C78 C20 C68 C74 -176.5(2) . . . . ?
C79 C75 C84 C27 13.5(3) . . . . ?
C79 C75 C84 C54 -167.1(2) . . . . ?
C80 C10 C27 C84 3.2(3) . . . . ?
C80 C10 C90 C13 -163.1(2) . . . . ?
C80 C10 C90 C32 13.3(3) . . . . ?
C80 C26 C52 N4 176.11(19) . . . . ?
C80 C26 C52 C50 -4.9(3) . . . . ?
C80 C26 C54 C84 1.5(3) . . . . ?
C80 C46 C51 C3 -159.69(19) . . . . ?
C80 C46 C51 C32 17.8(3) . . . . ?
C80 C46 C93 C16 175.05(19) . . . . ?
C80 C46 C93 C50 -4.3(3) . . . . ?
C81 C19 C47 C18 -0.6(4) . . . . ?
C81 C65 C70 Se01 179.8(2) . . . . ?
C81 C65 C70 C18 0.7(4) . . . . ?
C82 N2 C1 N1 -0.6(4) . . . . ?
C82 C4 C16 C72 -172.1(2) . . . . ?
C82 C4 C16 C93 1.8(3) . . . . ?
C82 C4 C74 N1 -1.7(3) . . . . ?
C82 C4 C74 C68 178.07(19) . . . . ?
C85 C9 C78 C20 -114.9(3) . . . . ?
C85 C9 C78 C76 60.5(3) . . . . ?
C86 C22 C32 C51 -178.6(2) . . . . ?
C86 C22 C32 C90 -4.6(3) . . . . ?
C89 C9 C78 C20 4.5(4) . . . . ?
C89 C9 C78 C76 179.9(3) . . . . ?
C90 C10 C27 C84 -175.5(2) . . . . ?
C90 C10 C80 C26 173.00(19) . . . . ?
C90 C10 C80 C46 -12.2(3) . . . . ?
C90 C13 C31 C86 -2.9(3) . . . . ?
C90 C32 C51 C3 160.9(2) . . . . ?
C90 C32 C51 C46 -16.4(3) . . . . ?
C93 C16 C72 C3 1.1(3) . . . . ?
C93 C16 C72 C44 179.35(19) . . . . ?
C93 C46 C51 C3 12.6(3) . . . . ?
C93 C46 C51 C32 -169.88(19) . . . . ?
C93 C46 C80 C10 -175.93(19) . . . . ?
C93 C46 C80 C26 -1.2(3) . . . . ?
C93 C50 C52 N4 178.44(19) . . . . ?
C93 C50 C52 C26 -0.5(3) . . . . ?
C93 C50 C60 N3 -178.90(19) . . . . ?
C93 C50 C60 C82 -0.5(3) . . . . ?
Se02 C24 C40 C56 -6.8(3) . . . . ?
Se02 C24 C40 C67 176.75(16) . . . . ?
Se02 C24 C71 C73 -179.80(18) . . . . ?
N5 C30 C94 C8 1.3(3) . . . . ?
N5 C30 C94 C14 -179.97(19) . . . . ?
N6 C8 C38 N7 0.6(3) . . . . ?
N6 C8 C38 C36 178.49(19) . . . . ?
N6 C8 C94 C14 -179.43(19) . . . . ?
N6 C8 C94 C30 -0.7(3) . . . . ?
C2 N7 C38 C8 176.55(19) . . . . ?
C2 N7 C38 C36 -1.3(3) . . . . ?
C2 N8 C92 C36 0.3(3) . . . . ?
C2 N8 C92 C42 179.24(19) . . . . ?
C6 C14 C58 C36 -179.01(19) . . . . ?
C6 C14 C58 C55 -5.2(3) . . . . ?
C6 C14 C94 C8 -179.40(19) . . . . ?
C6 C14 C94 C30 1.9(3) . . . . ?
C6 C48 C56 C40 148.7(2) . . . . ?
C6 C48 C56 C55 -17.6(3) . . . . ?
C7 C33 C53 C34 -1.7(3) . . . . ?
C7 C33 C53 C77 -179.8(2) . . . . ?
C8 N6 C66 N5 0.5(3) . . . . ?
C12 C30 C94 C8 -176.22(19) . . . . ?
C12 C30 C94 C14 2.5(3) . . . . ?
C12 C34 C53 C33 -0.4(3) . . . . ?
C12 C34 C53 C77 177.6(2) . . . . ?
C14 C6 C48 C28 -173.35(19) . . . . ?
C14 C6 C48 C56 10.2(3) . . . . ?
C14 C6 C62 C7 -172.69(19) . . . . ?
C14 C6 C62 C12 2.8(3) . . . . ?
C23 C39 C61 C63 -72.7(5) . . . . ?
C23 C39 C61 C69 106.4(5) . . . . ?
C24 C40 C56 C48 71.7(3) . . . . ?
C24 C40 C56 C55 -121.6(2) . . . . ?
C24 C40 C67 C15 3.9(3) . . . . ?
C24 C71 C73 C15 2.2(4) . . . . ?
C28 C48 C56 C40 -27.5(3) . . . . ?
C28 C48 C56 C55 166.24(19) . . . . ?
C30 N5 C66 N6 0.0(3) . . . . ?
C30 C12 C34 C53 -176.19(19) . . . . ?
C30 C12 C62 C6 1.6(3) . . . . ?
C30 C12 C62 C7 177.16(19) . . . . ?
C33 C7 C62 C6 174.0(2) . . . . ?
C33 C7 C62 C12 -1.5(3) . . . . ?
C33 C7 C64 C17 5.1(3) . . . . ?
C33 C7 C64 C28 -179.6(2) . . . . ?
C33 C53 C77 C11 70.9(3) . . . . ?
C33 C53 C77 C21 -169.7(2) . . . . ?
C33 C53 C77 C83 -49.1(3) . . . . ?
C34 C12 C30 N5 -4.2(3) . . . . ?
C34 C12 C30 C94 173.40(19) . . . . ?
C34 C12 C62 C6 -175.99(19) . . . . ?
C34 C12 C62 C7 -0.5(3) . . . . ?
C34 C53 C77 C11 -107.1(3) . . . . ?
C34 C53 C77 C21 12.4(3) . . . . ?
C34 C53 C77 C83 132.9(2) . . . . ?
C38 N7 C2 N8 0.4(3) . . . . ?
C38 C8 C94 C14 -2.0(3) . . . . ?
C38 C8 C94 C30 176.72(18) . . . . ?
C38 C36 C58 C14 -1.1(3) . . . . ?
C38 C36 C58 C55 -174.91(19) . . . . ?
C38 C36 C92 N8 -1.1(3) . . . . ?
C38 C36 C92 C42 179.94(18) . . . . ?
C39 C61 C63 C42 -178.1(2) . . . . ?
C39 C61 C69 C57 177.1(2) . . . . ?
C40 C24 C71 C73 0.7(4) . . . . ?
C41 C17 C64 C7 172.2(2) . . . . ?
C41 C17 C64 C28 -3.1(4) . . . . ?
C41 C29 C49 Se02 -174.64(19) . . . . ?
C41 C29 C49 C28 1.2(4) . . . . ?
C45 C39 C61 C63 171.1(5) . . . . ?
C45 C39 C61 C69 -9.8(6) . . . . ?
C48 C6 C14 C58 1.0(3) . . . . ?
C48 C6 C14 C94 -178.18(19) . . . . ?
C48 C6 C62 C7 0.9(3) . . . . ?
C48 C6 C62 C12 176.38(19) . . . . ?
C48 C28 C49 Se02 -8.5(3) . . . . ?
C48 C28 C49 C29 176.1(2) . . . . ?
C48 C28 C64 C7 9.6(3) . . . . ?
C48 C28 C64 C17 -175.0(2) . . . . ?
C49 C28 C48 C6 157.5(2) . . . . ?
C49 C28 C48 C56 -26.4(3) . . . . ?
C49 C28 C64 C7 -166.51(19) . . . . ?
C49 C28 C64 C17 8.8(3) . . . . ?
C49 C29 C41 C17 5.0(4) . . . . ?
C56 C40 C67 C15 -172.9(2) . . . . ?
C56 C55 C58 C14 -2.0(3) . . . . ?
C56 C55 C58 C36 171.63(19) . . . . ?
C56 C55 C88 C42 -170.1(2) . . . . ?
C56 C55 C88 C57 14.1(3) . . . . ?
C58 C14 C94 C8 1.4(3) . . . . ?
C58 C14 C94 C30 -177.21(19) . . . . ?
C58 C36 C38 N7 178.42(19) . . . . ?
C58 C36 C38 C8 0.6(3) . . . . ?
C58 C36 C92 N8 -177.95(19) . . . . ?
C58 C36 C92 C42 3.1(3) . . . . ?
C58 C55 C56 C40 -153.19(19) . . . . ?
C58 C55 C56 C48 13.6(3) . . . . ?
C58 C55 C88 C42 9.1(3) . . . . ?
C58 C55 C88 C57 -166.6(2) . . . . ?
C62 C6 C14 C58 174.59(19) . . . . ?
C62 C6 C14 C94 -4.6(3) . . . . ?
C62 C6 C48 C28 13.1(3) . . . . ?
C62 C6 C48 C56 -163.26(19) . . . . ?
C62 C7 C33 C53 2.7(3) . . . . ?
C62 C7 C64 C17 -170.8(2) . . . . ?
C62 C7 C64 C28 4.6(3) . . . . ?
C62 C12 C30 N5 178.18(19) . . . . ?
C62 C12 C30 C94 -4.3(3) . . . . ?
C62 C12 C34 C53 1.4(3) . . . . ?
C63 C42 C88 C55 177.86(19) . . . . ?
C63 C42 C88 C57 -6.1(3) . . . . ?
C63 C42 C92 N8 -2.9(3) . . . . ?
C63 C42 C92 C36 176.03(19) . . . . ?
C63 C61 C69 C57 -3.8(3) . . . . ?
C64 C7 C33 C53 -173.2(2) . . . . ?
C64 C7 C62 C6 -9.9(3) . . . . ?
C64 C7 C62 C12 174.50(19) . . . . ?
C64 C17 C41 C29 -4.1(4) . . . . ?
C64 C28 C48 C6 -18.3(3) . . . . ?
C64 C28 C48 C56 157.8(2) . . . . ?
C64 C28 C49 Se02 167.38(16) . . . . ?
C64 C28 C49 C29 -8.0(3) . . . . ?
C66 N5 C30 C12 176.51(19) . . . . ?
C66 N5 C30 C94 -1.0(3) . . . . ?
C66 N6 C8 C38 -177.56(19) . . . . ?
C66 N6 C8 C94 -0.1(3) . . . . ?
C67 C15 C73 C71 -2.0(4) . . . . ?
C67 C40 C56 C48 -111.7(2) . . . . ?
C67 C40 C56 C55 55.0(3) . . . . ?
C69 C57 C88 C42 5.1(3) . . . . ?
C69 C57 C88 C55 -178.9(2) . . . . ?
C69 C61 C63 C42 2.7(3) . . . . ?
C71 C24 C40 C56 172.8(2) . . . . ?
C71 C24 C40 C67 -3.7(3) . . . . ?
C73 C15 C67 C40 -1.1(3) . . . . ?
C88 C42 C63 C61 2.3(3) . . . . ?
C88 C42 C92 N8 179.46(19) . . . . ?
C88 C42 C92 C36 -1.6(3) . . . . ?
C88 C55 C56 C40 26.1(3) . . . . ?
C88 C55 C56 C48 -167.11(19) . . . . ?
C88 C55 C58 C14 178.66(18) . . . . ?
C88 C55 C58 C36 -7.7(3) . . . . ?
C88 C57 C69 C61 -0.2(4) . . . . ?
C91 C39 C61 C63 47.0(8) . . . . ?
C91 C39 C61 C69 -134.0(8) . . . . ?
C92 N8 C2 N7 0.1(3) . . . . ?
C92 C36 C38 N7 1.7(3) . . . . ?
C92 C36 C38 C8 -176.19(18) . . . . ?
C92 C36 C58 C14 175.49(19) . . . . ?
C92 C36 C58 C55 1.7(3) . . . . ?
C92 C42 C63 C61 -175.3(2) . . . . ?
C92 C42 C88 C55 -4.6(3) . . . . ?
C92 C42 C88 C57 171.47(19) . . . . ?
C94 C8 C38 N7 -176.97(19) . . . . ?
C94 C8 C38 C36 1.0(3) . . . . ?
C94 C14 C58 C36 0.1(3) . . . . ?
C94 C14 C58 C55 173.96(19) . . . . ?
C23A C39 C61 C63 -42.0(11) . . . . ?
C23A C39 C61 C69 137.1(11) . . . . ?
C91A C39 C61 C63 72.8(6) . . . . ?
C91A C39 C61 C69 -108.1(5) . . . . ?
C45A C39 C61 C63 -171.9(11) . . . . ?
C45A C39 C61 C69 7.2(11) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.037 0.523 0.908 18 0 ' '
2 0.500 1.000 1.000 108 32 ' '
3 0.483 0.663 -0.018 29 0 ' '
4 0.516 0.337 0.018 28 0 ' '
5 0.962 0.476 0.095 17 0 ' '
