#------------------------------------------------------------------------------
#$Date: 2022-02-04 22:05:32 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565021.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_1565021
loop_
_publ_author_name
'Qi, Feng'
'Jones, Leighton O.'
'Jiang, Kui'
'Jang, Sei-Hum'
'Kaminsky, Werner'
'Oh, Jiyeon'
'Zhang, Hongna'
'Cai, Zongwei'
'Yang, Changduk'
'Kohlstedt, Kevin L.'
'Schatz, George C.'
'Lin, Francis R.'
'Marks, Tobin J.'
'Jen, Alex K.-Y.'
_publ_section_title
;
 Regiospecific N-alkyl substitution tunes the molecular packing of
 high-performance non-fullerene acceptors.
;
_journal_issue                   1
_journal_name_full               'Materials horizons'
_journal_page_first              403
_journal_page_last               410
_journal_paper_doi               10.1039/d1mh01127h
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C85 H93 F4 N9 O2 S2 Se2, C3 H6 O'
_chemical_formula_sum            'C88 H99 F4 N9 O3 S2 Se2'
_chemical_formula_weight         1628.8
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2021-09-16T09:47:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.951(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8244(12)
_cell_length_b                   29.3244(18)
_cell_length_c                   31.439(2)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.18
_cell_measurement_wavelength     0.71073
_cell_volume                     17261.2(19)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.026466
_diffrn_orient_matrix_UB_12      -0.015111
_diffrn_orient_matrix_UB_13      -0.028619
_diffrn_orient_matrix_UB_21      -0.05146
_diffrn_orient_matrix_UB_22      -0.000034
_diffrn_orient_matrix_UB_23      0.001897
_diffrn_orient_matrix_UB_31      -0.013139
_diffrn_orient_matrix_UB_32      0.030571
_diffrn_orient_matrix_UB_33      -0.014144
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            42450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.466
_diffrn_reflns_theta_min         1.29
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         21585
_refine_ls_number_restraints     484
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1187P)²+57.1792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2391
_reflns_Friedel_coverage         0
_reflns_number_gt                12296
_reflns_number_total             21585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh01127h2.cif
_cod_data_source_block           AN6SBO-4F
_cod_depositor_comments
'Adding full bibliography for 1565020--1565022.cif.'
_cod_original_cell_volume        17261(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565021
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.83
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9309(2) 0.40456(16) 0.27850(14) 0.0412(9) Uani 1 1 d . U . . .
C2 C 0.9102(2) 0.35891(17) 0.26950(15) 0.0418(9) Uani 1 1 d . U . . .
C3 C 0.8494(2) 0.34926(17) 0.24003(14) 0.0405(8) Uani 1 1 d . U . . .
C4 C 0.9369(2) 0.31683(16) 0.28499(15) 0.0418(9) Uani 1 1 d . U . . .
C5 C 0.8920(2) 0.28286(17) 0.26711(15) 0.0425(9) Uani 1 1 d . U . . .
C6 C 0.9146(2) 0.23921(16) 0.28010(14) 0.0403(9) Uani 1 1 d . U . . .
C7 C 0.9785(2) 0.24131(16) 0.30824(14) 0.0392(8) Uani 1 1 d . U . . .
C8 C 1.0093(2) 0.20066(17) 0.32257(14) 0.0403(8) Uani 1 1 d . U . . .
C9 C 0.9712(2) 0.16199(16) 0.30602(14) 0.0395(8) Uani 1 1 d . U . . .
C10 C 0.9968(2) 0.11832(16) 0.31588(14) 0.0386(8) Uani 1 1 d . U . . .
H10 H 1.0395 0.1184 0.3349 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9737(2) 0.07448(16) 0.30409(13) 0.0382(7) Uani 1 1 d . U . . .
C12 C 0.9111(2) 0.06287(17) 0.27403(14) 0.0394(8) Uani 1 1 d . U . . .
C13 C 0.9087(3) 0.01256(17) 0.27070(14) 0.0403(8) Uani 1 1 d . U . . .
C14 C 0.8585(3) -0.01396(17) 0.24662(14) 0.0415(8) Uani 1 1 d . U . . .
H14 H 0.8205 -0.0008 0.2285 0.05 Uiso 1 1 calc R U . . .
C15 C 0.8667(3) -0.05985(18) 0.25038(15) 0.0461(9) Uani 1 1 d . U . . .
C16 C 0.9221(3) -0.07879(18) 0.27620(16) 0.0492(10) Uani 1 1 d . U . . .
C17 C 0.9726(3) -0.05282(17) 0.30039(15) 0.0452(9) Uani 1 1 d . U . . .
H17 H 1.0103 -0.0665 0.3183 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9656(2) -0.00600(17) 0.29728(14) 0.0391(7) Uani 1 1 d . U . . .
C19 C 1.0081(2) 0.03201(16) 0.31831(13) 0.0380(7) Uani 1 1 d . U . . .
C20 C 1.0690(3) 0.02562(17) 0.34578(14) 0.0430(8) Uani 1 1 d . U . . .
C21 C 1.1097(3) 0.06182(17) 0.36759(14) 0.0424(9) Uani 1 1 d . U . . .
C22 C 1.0989(3) -0.01814(18) 0.35640(15) 0.0451(10) Uani 1 1 d . U . . .
C23 C 0.8923(2) 0.44063(16) 0.25892(15) 0.0403(8) Uani 1 1 d . U . . .
C24 C 0.8328(2) 0.43130(17) 0.22765(15) 0.0409(8) Uani 1 1 d . U . . .
C25 C 0.8134(2) 0.38635(16) 0.21704(14) 0.0390(8) Uani 1 1 d . U . . .
C26 C 0.7882(2) 0.45982(16) 0.20116(15) 0.0397(8) Uani 1 1 d . U . . .
C27 C 0.7429(2) 0.43244(16) 0.17478(14) 0.0389(8) Uani 1 1 d . U . . .
C28 C 0.6947(2) 0.45742(16) 0.14658(14) 0.0381(8) Uani 1 1 d . U . . .
C29 C 0.7050(2) 0.50377(16) 0.15224(14) 0.0393(8) Uani 1 1 d . U . . .
C30 C 0.6576(2) 0.53341(17) 0.12835(14) 0.0399(7) Uani 1 1 d . U . . .
C31 C 0.6053(2) 0.51018(17) 0.10227(13) 0.0399(8) Uani 1 1 d . U . . .
C32 C 0.5516(2) 0.53379(18) 0.07680(13) 0.0421(9) Uani 1 1 d . U . . .
H32 H 0.5593 0.5658 0.0765 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4906(3) 0.52063(18) 0.05231(15) 0.0458(8) Uani 1 1 d . U . . .
C34 C 0.4600(3) 0.47507(19) 0.04871(15) 0.0471(9) Uani 1 1 d . U . . .
C35 C 0.3856(3) 0.4794(2) 0.02816(16) 0.0519(9) Uani 1 1 d . U . . .
C36 C 0.3357(3) 0.4455(2) 0.01982(19) 0.0614(11) Uani 1 1 d . U . . .
H36 H 0.3457 0.4145 0.0271 0.074 Uiso 1 1 calc R U . . .
C37 C 0.2696(3) 0.4593(2) 0.0000(2) 0.0690(14) Uani 1 1 d . U . . .
C38 C 0.2566(3) 0.5044(2) -0.01060(19) 0.0673(13) Uani 1 1 d . U . . .
C39 C 0.3066(3) 0.5382(2) -0.00292(18) 0.0630(12) Uani 1 1 d . U . . .
H39 H 0.2969 0.5689 -0.011 0.076 Uiso 1 1 calc R U . . .
C40 C 0.3728(3) 0.5248(2) 0.01750(15) 0.0513(9) Uani 1 1 d . U . . .
C41 C 0.4383(3) 0.55217(18) 0.02975(14) 0.0463(8) Uani 1 1 d . U . . .
C42 C 0.4481(3) 0.5959(2) 0.02029(16) 0.0553(10) Uani 1 1 d . U . . .
C43 C 0.5158(3) 0.61829(19) 0.02706(18) 0.0574(12) Uani 1 1 d . U . . .
C44 C 0.3930(3) 0.6248(2) -0.0001(2) 0.0722(16) Uani 1 1 d . U . . .
C45 C 0.7713(3) 0.2751(3) 0.2308(3) 0.0495(12) Uani 0.703(5) 1 d D U P A 1
H45A H 0.7788 0.2438 0.2422 0.059 Uiso 0.703(5) 1 calc R U P A 1
H45B H 0.7578 0.2731 0.1996 0.059 Uiso 0.703(5) 1 calc R U P A 1
C46 C 0.7118(5) 0.2983(4) 0.2522(3) 0.0647(13) Uani 0.703(5) 1 d D U P A 1
H46 H 0.7012 0.3279 0.2371 0.078 Uiso 0.703(5) 1 calc R U P A 1
C47 C 0.7322(6) 0.3092(3) 0.2996(3) 0.0723(15) Uani 0.703(5) 1 d D U P A 1
H47A H 0.7757 0.3283 0.3018 0.087 Uiso 0.703(5) 1 calc R U P A 1
H47B H 0.6934 0.3278 0.3097 0.087 Uiso 0.703(5) 1 calc R U P A 1
C48 C 0.7455(6) 0.2701(4) 0.3290(3) 0.0885(19) Uani 0.703(5) 1 d D U P A 1
H48A H 0.7795 0.2489 0.3172 0.106 Uiso 0.703(5) 1 calc R U P A 1
H48B H 0.7002 0.2534 0.3308 0.106 Uiso 0.703(5) 1 calc R U P A 1
C49 C 0.7751(7) 0.2844(4) 0.3726(3) 0.099(2) Uani 0.703(5) 1 d D U P A 1
H49A H 0.7428 0.308 0.3822 0.119 Uiso 0.703(5) 1 calc R U P A 1
H49B H 0.7717 0.2577 0.3917 0.119 Uiso 0.703(5) 1 calc R U P A 1
C50 C 0.8475(8) 0.3019(7) 0.3805(5) 0.158(6) Uani 0.703(5) 1 d D U P A 1
H50A H 0.8578 0.3095 0.4108 0.238 Uiso 0.703(5) 1 calc R U P A 1
H50B H 0.8813 0.2787 0.3727 0.238 Uiso 0.703(5) 1 calc R U P A 1
H50C H 0.8522 0.3293 0.3632 0.238 Uiso 0.703(5) 1 calc R U P A 1
C51 C 0.6431(5) 0.2691(3) 0.2460(3) 0.0609(18) Uani 0.703(5) 1 d D U P A 1
H51A H 0.6524 0.2397 0.2611 0.073 Uiso 0.703(5) 1 calc R U P A 1
H51B H 0.6051 0.285 0.2598 0.073 Uiso 0.703(5) 1 calc R U P A 1
C52 C 0.6160(8) 0.2593(5) 0.2004(4) 0.084(3) Uani 0.703(5) 1 d D U P A 1
H52A H 0.6525 0.242 0.1866 0.1 Uiso 0.703(5) 1 calc R U P A 1
H52B H 0.6074 0.2884 0.1847 0.1 Uiso 0.703(5) 1 calc R U P A 1
C53 C 0.5462(7) 0.2317(6) 0.1979(4) 0.093(3) Uani 0.703(5) 1 d D U P A 1
H53A H 0.5538 0.2049 0.217 0.112 Uiso 0.703(5) 1 calc R U P A 1
H53B H 0.5088 0.2508 0.2088 0.112 Uiso 0.703(5) 1 calc R U P A 1
C54 C 0.5196(8) 0.2153(6) 0.1539(5) 0.126(4) Uani 0.703(5) 1 d D U P A 1
H54A H 0.5146 0.2421 0.1346 0.151 Uiso 0.703(5) 1 calc R U P A 1
H54B H 0.5565 0.1952 0.1436 0.151 Uiso 0.703(5) 1 calc R U P A 1
C55 C 0.4510(8) 0.1904(6) 0.1496(5) 0.144(3) Uani 0.703(5) 1 d D U P A 1
H55A H 0.4131 0.2118 0.1563 0.173 Uiso 0.703(5) 1 calc R U P A 1
H55B H 0.4403 0.1813 0.1193 0.173 Uiso 0.703(5) 1 calc R U P A 1
C56 C 0.4466(11) 0.1498(7) 0.1761(7) 0.212(6) Uani 0.703(5) 1 d D U P A 1
H56A H 0.3989 0.1363 0.1705 0.319 Uiso 0.703(5) 1 calc R U P A 1
H56B H 0.4826 0.1276 0.1692 0.319 Uiso 0.703(5) 1 calc R U P A 1
H56C H 0.4552 0.1582 0.2063 0.319 Uiso 0.703(5) 1 calc R U P A 1
C145 C 0.7668(6) 0.2820(8) 0.2262(7) 0.0495(12) Uani 0.297(5) 1 d D U P A 2
H14A H 0.7734 0.2486 0.2253 0.059 Uiso 0.297(5) 1 calc R U P A 2
H14B H 0.7533 0.292 0.1963 0.059 Uiso 0.297(5) 1 calc R U P A 2
C146 C 0.7028(11) 0.2907(10) 0.2505(7) 0.0647(13) Uani 0.297(5) 1 d D U P A 2
H146 H 0.6815 0.3201 0.2393 0.078 Uiso 0.297(5) 1 calc R U P A 2
C147 C 0.7214(12) 0.2972(10) 0.2983(6) 0.0723(15) Uani 0.297(5) 1 d D U P A 2
H14C H 0.7397 0.2679 0.3108 0.087 Uiso 0.297(5) 1 calc R U P A 2
H14D H 0.7605 0.3198 0.3028 0.087 Uiso 0.297(5) 1 calc R U P A 2
C148 C 0.6607(12) 0.3127(9) 0.3218(6) 0.0885(19) Uani 0.297(5) 1 d D U P A 2
H14E H 0.6368 0.3384 0.3057 0.106 Uiso 0.297(5) 1 calc R U P A 2
H14F H 0.6256 0.2875 0.3213 0.106 Uiso 0.297(5) 1 calc R U P A 2
C149 C 0.6780(14) 0.3274(10) 0.3669(7) 0.099(2) Uani 0.297(5) 1 d D U P A 2
H14G H 0.6443 0.3112 0.3838 0.119 Uiso 0.297(5) 1 calc R U P A 2
H14H H 0.6659 0.3602 0.368 0.119 Uiso 0.297(5) 1 calc R U P A 2
C150 C 0.7502(17) 0.3222(16) 0.3906(11) 0.158(6) Uani 0.297(5) 1 d D U P A 2
H15A H 0.7496 0.3341 0.4197 0.238 Uiso 0.297(5) 1 calc R U P A 2
H15B H 0.7634 0.2899 0.3919 0.238 Uiso 0.297(5) 1 calc R U P A 2
H15C H 0.7851 0.3393 0.3759 0.238 Uiso 0.297(5) 1 calc R U P A 2
C151 C 0.6451(10) 0.2541(9) 0.2403(7) 0.0609(18) Uani 0.297(5) 1 d D U P A 2
H15D H 0.6657 0.2245 0.2503 0.073 Uiso 0.297(5) 1 calc R U P A 2
H15E H 0.6056 0.2609 0.2578 0.073 Uiso 0.297(5) 1 calc R U P A 2
C152 C 0.6136(19) 0.2481(14) 0.1955(8) 0.084(3) Uani 0.297(5) 1 d D U P A 2
H15F H 0.6495 0.2329 0.1795 0.1 Uiso 0.297(5) 1 calc R U P A 2
H15G H 0.6046 0.2787 0.1828 0.1 Uiso 0.297(5) 1 calc R U P A 2
C153 C 0.5435(16) 0.2204(15) 0.1888(9) 0.093(3) Uani 0.297(5) 1 d D U P A 2
H15H H 0.5456 0.1957 0.2103 0.112 Uiso 0.297(5) 1 calc R U P A 2
H15I H 0.5034 0.2408 0.1942 0.112 Uiso 0.297(5) 1 calc R U P A 2
C154 C 0.5274(16) 0.1998(14) 0.1457(11) 0.126(4) Uani 0.297(5) 1 d D U P A 2
H15J H 0.5679 0.2104 0.1306 0.151 Uiso 0.297(5) 1 calc R U P A 2
H15K H 0.5369 0.1671 0.1514 0.151 Uiso 0.297(5) 1 calc R U P A 2
C155 C 0.4700(16) 0.1985(14) 0.1123(10) 0.144(3) Uani 0.297(5) 1 d D U P A 2
H15L H 0.491 0.185 0.0876 0.173 Uiso 0.297(5) 1 calc R U P A 2
H15M H 0.4605 0.2309 0.1048 0.173 Uiso 0.297(5) 1 calc R U P A 2
C156 C 0.3987(19) 0.1776(18) 0.1113(16) 0.212(6) Uani 0.297(5) 1 d D U P A 2
H15N H 0.372 0.1829 0.0833 0.319 Uiso 0.297(5) 1 calc R U P A 2
H15O H 0.4037 0.1447 0.1162 0.319 Uiso 0.297(5) 1 calc R U P A 2
H15P H 0.3728 0.1911 0.1336 0.319 Uiso 0.297(5) 1 calc R U P A 2
C57 C 1.0785(3) 0.19902(18) 0.35150(15) 0.0455(8) Uani 1 1 d . U . . .
H57A H 1.1064 0.2268 0.3467 0.055 Uiso 1 1 calc R U . . .
H57B H 1.1066 0.1725 0.3433 0.055 Uiso 1 1 calc R U . . .
C58 C 1.0696(3) 0.19558(18) 0.39888(15) 0.0502(11) Uani 1 1 d . U . . .
H58A H 1.0429 0.1673 0.4038 0.06 Uiso 1 1 calc R U . . .
H58B H 1.1175 0.1928 0.415 0.06 Uiso 1 1 calc R U . . .
C59 C 1.0311(3) 0.23557(19) 0.41674(16) 0.0543(11) Uani 1 1 d . U . . .
H59A H 0.98 0.234 0.4056 0.065 Uiso 1 1 calc R U . . .
H59B H 1.0507 0.2641 0.4059 0.065 Uiso 1 1 calc R U . . .
C60 C 1.0363(3) 0.2380(2) 0.46532(17) 0.0601(13) Uani 1 1 d . U . . .
H60A H 1.0184 0.209 0.4764 0.072 Uiso 1 1 calc R U . . .
H60B H 1.0872 0.2411 0.4766 0.072 Uiso 1 1 calc R U . . .
C61 C 0.9949(5) 0.2770(3) 0.4819(2) 0.096(2) Uani 1 1 d . U . . .
H61A H 1.0129 0.3059 0.4707 0.115 Uiso 1 1 calc R U . . .
H61B H 0.9442 0.2739 0.4704 0.115 Uiso 1 1 calc R U . . .
C62 C 0.9988(6) 0.2802(3) 0.5287(2) 0.111(3) Uani 1 1 d . U . . .
H62A H 0.9705 0.3063 0.5366 0.166 Uiso 1 1 calc R U . . .
H62B H 0.9797 0.2522 0.5402 0.166 Uiso 1 1 calc R U . . .
H62C H 1.0486 0.2842 0.5405 0.166 Uiso 1 1 calc R U . . .
C63 C 0.7401(2) 0.35185(16) 0.15075(15) 0.0471(8) Uani 1 1 d D U . . .
H63A H 0.7008 0.3634 0.1302 0.057 Uiso 1 1 calc R U . . .
H63B H 0.7227 0.3241 0.1642 0.057 Uiso 1 1 calc R U . . .
C64 C 0.8031(3) 0.33905(19) 0.12629(17) 0.0556(10) Uani 1 1 d D U . . .
H64 H 0.8377 0.3219 0.1466 0.067 Uiso 1 1 calc R U . . .
C65 C 0.8425(3) 0.38001(19) 0.11123(18) 0.0580(11) Uani 1 1 d D U . . .
H65A H 0.8076 0.3985 0.0929 0.07 Uiso 1 1 calc R U . . .
H65B H 0.8582 0.3987 0.1367 0.07 Uiso 1 1 calc R U . . .
C66 C 0.9056(3) 0.3729(2) 0.0874(2) 0.0667(14) Uani 1 1 d D U . . .
H66A H 0.8891 0.3581 0.0598 0.08 Uiso 1 1 calc R U . . .
H66B H 0.938 0.3512 0.1038 0.08 Uiso 1 1 calc R U . . .
C67 C 0.9480(4) 0.4138(3) 0.0781(2) 0.0804(18) Uani 1 1 d D U . . .
H67A H 0.9621 0.4297 0.1055 0.096 Uiso 1 1 calc R U . . .
H67B H 0.9166 0.4346 0.06 0.096 Uiso 1 1 calc R U . . .
C68 C 1.0142(5) 0.4055(3) 0.0564(4) 0.136(4) Uani 1 1 d D U . . .
H68A H 1.0377 0.4347 0.0519 0.204 Uiso 1 1 calc R U . . .
H68B H 1.0468 0.3858 0.0743 0.204 Uiso 1 1 calc R U . . .
H68C H 1.0012 0.3907 0.0287 0.204 Uiso 1 1 calc R U . . .
C69 C 0.7795(3) 0.30640(17) 0.08902(16) 0.0567(11) Uani 1 1 d D U . . .
H69A H 0.7468 0.3233 0.0679 0.068 Uiso 1 1 calc R U . . .
H69B H 0.8224 0.2983 0.0748 0.068 Uiso 1 1 calc R U . . .
C70 C 0.7436(3) 0.26346(18) 0.09964(16) 0.0598(12) Uani 1 1 d D U . . .
H70A H 0.6982 0.2709 0.1114 0.072 Uiso 1 1 calc R U . . .
H70B H 0.7744 0.2469 0.122 0.072 Uiso 1 1 calc R U . . .
C71 C 0.7282(3) 0.23287(18) 0.06084(17) 0.0646(14) Uani 1 1 d D U . . .
H71A H 0.6919 0.2478 0.0404 0.078 Uiso 1 1 calc R U . . .
H71B H 0.7724 0.2297 0.0465 0.078 Uiso 1 1 calc R U . . .
C72 C 0.7020(4) 0.1863(2) 0.0707(2) 0.0783(17) Uani 1 1 d D U . . .
H72A H 0.7385 0.1709 0.0907 0.094 Uiso 1 1 calc R U . . .
H72B H 0.658 0.1892 0.0853 0.094 Uiso 1 1 calc R U . . .
C73 C 0.6871(6) 0.1585(3) 0.0332(3) 0.122(3) Uani 1 1 d D U . . .
H73A H 0.7295 0.1584 0.017 0.147 Uiso 1 1 calc R U . . .
H73B H 0.647 0.1723 0.0146 0.147 Uiso 1 1 calc R U . . .
C74 C 0.6684(7) 0.1108(4) 0.0427(5) 0.177(5) Uani 1 1 d D U . . .
H74A H 0.6589 0.0937 0.0159 0.266 Uiso 1 1 calc R U . . .
H74B H 0.7083 0.0966 0.0605 0.266 Uiso 1 1 calc R U . . .
H74C H 0.6258 0.1105 0.0581 0.266 Uiso 1 1 calc R U . . .
C75 C 0.6670(3) 0.58397(17) 0.13188(15) 0.0464(9) Uani 1 1 d . U . . .
H75A H 0.6859 0.5917 0.1616 0.056 Uiso 1 1 calc R U . . .
H75B H 0.6199 0.5989 0.1258 0.056 Uiso 1 1 calc R U . . .
C76 C 0.7175(3) 0.60269(19) 0.10138(19) 0.0564(12) Uani 1 1 d . U . . .
H76A H 0.7627 0.5851 0.105 0.068 Uiso 1 1 calc R U . . .
H76B H 0.6958 0.5982 0.0716 0.068 Uiso 1 1 calc R U . . .
C77 C 0.7343(5) 0.6530(2) 0.1084(3) 0.088(2) Uani 1 1 d . U . . .
H77A H 0.689 0.6704 0.1054 0.105 Uiso 1 1 calc R U . . .
H77B H 0.757 0.6574 0.1379 0.105 Uiso 1 1 calc R U . . .
C78 C 0.7833(5) 0.6719(3) 0.0773(3) 0.105(3) Uani 1 1 d . U . . .
H78A H 0.8047 0.7007 0.0891 0.126 Uiso 1 1 calc R U . . .
H78B H 0.8226 0.65 0.0748 0.126 Uiso 1 1 calc R U . . .
C79 C 0.7474(6) 0.6810(3) 0.0343(3) 0.115(3) Uani 1 1 d . U . . .
H79A H 0.7089 0.7036 0.0368 0.138 Uiso 1 1 calc R U . . .
H79B H 0.7245 0.6524 0.023 0.138 Uiso 1 1 calc R U . . .
C80 C 0.7965(7) 0.6989(6) 0.0018(4) 0.216(8) Uani 1 1 d . U . . .
H80A H 0.7684 0.704 -0.0258 0.324 Uiso 1 1 calc R U . . .
H80B H 0.8184 0.7277 0.0121 0.324 Uiso 1 1 calc R U . . .
H80C H 0.834 0.6764 -0.0017 0.324 Uiso 1 1 calc R U . . .
C181 C 1.021(2) 0.5026(11) 0.3222(11) 0.0516(13) Uani 0.297(5) 1 d D U P A 2
H81A H 1.0653 0.4885 0.336 0.062 Uiso 0.297(5) 1 calc R U P A 2
H81B H 1.0348 0.5242 0.3003 0.062 Uiso 0.297(5) 1 calc R U P A 2
C182 C 0.9868(14) 0.5287(9) 0.3549(10) 0.065(3) Uani 0.297(5) 1 d D U P A 2
H82A H 0.9745 0.5075 0.3776 0.078 Uiso 0.297(5) 1 calc R U P A 2
H82B H 0.9419 0.5424 0.3415 0.078 Uiso 0.297(5) 1 calc R U P A 2
C183 C 1.0348(12) 0.5662(8) 0.3751(7) 0.087(3) Uani 0.297(5) 1 d D U P A 2
H83A H 1.0789 0.5521 0.3892 0.105 Uiso 0.297(5) 1 calc R U P A 2
H83B H 1.0488 0.5864 0.3521 0.105 Uiso 0.297(5) 1 calc R U P A 2
C184 C 1.0011(14) 0.5947(11) 0.4073(9) 0.133(3) Uani 0.297(5) 1 d D U P A 2
H84A H 0.9812 0.6228 0.3933 0.16 Uiso 0.297(5) 1 calc R U P A 2
H84B H 0.9613 0.5775 0.4179 0.16 Uiso 0.297(5) 1 calc R U P A 2
C185 C 1.0519(19) 0.6069(15) 0.4429(8) 0.167(5) Uani 0.297(5) 1 d D U P A 2
H85A H 1.0282 0.6254 0.4632 0.25 Uiso 0.297(5) 1 calc R U P A 2
H85B H 1.0711 0.5791 0.4572 0.25 Uiso 0.297(5) 1 calc R U P A 2
H85C H 1.091 0.6244 0.4326 0.25 Uiso 0.297(5) 1 calc R U P A 2
C81 C 1.0267(8) 0.4973(5) 0.3235(4) 0.0516(13) Uani 0.703(5) 1 d D U P A 1
H18A H 1.0397 0.5216 0.3038 0.062 Uiso 0.703(5) 1 calc R U P A 1
H18B H 1.0707 0.4804 0.3336 0.062 Uiso 0.703(5) 1 calc R U P A 1
C82 C 0.9969(5) 0.5185(3) 0.3605(4) 0.065(3) Uani 0.703(5) 1 d D U P A 1
H18C H 0.9779 0.4943 0.3782 0.078 Uiso 0.703(5) 1 calc R U P A 1
H18D H 0.9566 0.5386 0.3501 0.078 Uiso 0.703(5) 1 calc R U P A 1
C83 C 1.0522(5) 0.5462(4) 0.3882(3) 0.087(3) Uani 0.703(5) 1 d D U P A 1
H18E H 1.0907 0.5254 0.4002 0.105 Uiso 0.703(5) 1 calc R U P A 1
H18F H 1.0739 0.5686 0.3699 0.105 Uiso 0.703(5) 1 calc R U P A 1
C84 C 1.0229(8) 0.5711(4) 0.4243(4) 0.133(3) Uani 0.703(5) 1 d D U P A 1
H18G H 1.0572 0.595 0.4352 0.16 Uiso 0.703(5) 1 calc R U P A 1
H18H H 0.9776 0.5862 0.4135 0.16 Uiso 0.703(5) 1 calc R U P A 1
C85 C 1.0102(10) 0.5408(6) 0.4586(4) 0.167(5) Uani 0.703(5) 1 d D U P A 1
H18I H 0.9911 0.5581 0.4815 0.25 Uiso 0.703(5) 1 calc R U P A 1
H18J H 0.9756 0.5174 0.4479 0.25 Uiso 0.703(5) 1 calc R U P A 1
H18K H 1.0551 0.5261 0.4697 0.25 Uiso 0.703(5) 1 calc R U P A 1
O3 O 0.7683(4) 0.5091(3) 0.3250(2) 0.132(2) Uani 1 1 d . U . . .
C86 C 0.8096(5) 0.4353(4) 0.3546(3) 0.121(3) Uani 1 1 d . U . . .
H86A H 0.826 0.4245 0.3834 0.181 Uiso 1 1 calc R U . . .
H86B H 0.7673 0.418 0.3433 0.181 Uiso 1 1 calc R U . . .
H86C H 0.8476 0.4311 0.3359 0.181 Uiso 1 1 calc R U . . .
C87 C 0.7900(4) 0.4876(4) 0.3564(3) 0.104(2) Uani 1 1 d . U . . .
C88 C 0.7963(5) 0.5064(4) 0.3998(3) 0.132(3) Uani 1 1 d . U . . .
H88A H 0.815 0.483 0.4202 0.199 Uiso 1 1 calc R U . . .
H88B H 0.829 0.5325 0.4014 0.199 Uiso 1 1 calc R U . . .
H88C H 0.7492 0.5163 0.4068 0.199 Uiso 1 1 calc R U . . .
N1 N 0.9755(2) 0.46606(14) 0.30036(13) 0.0466(8) Uani 1 1 d . U . . .
N2 N 0.9844(2) 0.42174(14) 0.30510(12) 0.0430(8) Uani 1 1 d . U . . .
N3 N 0.8377(2) 0.30204(14) 0.23961(13) 0.0456(7) Uani 1 1 d D U . . .
N4 N 1.1427(2) 0.08909(16) 0.38689(14) 0.0555(11) Uani 1 1 d . U . . .
N5 N 1.1243(3) -0.05242(16) 0.36570(15) 0.0574(11) Uani 1 1 d . U . . .
N6 N 0.9209(2) 0.48045(14) 0.27318(13) 0.0433(8) Uani 1 1 d . U . . .
N7 N 0.7573(2) 0.38670(13) 0.18421(12) 0.0405(6) Uani 1 1 d D U . . .
N8 N 0.5690(3) 0.63684(18) 0.03211(19) 0.0735(14) Uani 1 1 d . U . . .
N9 N 0.3500(4) 0.6476(2) -0.0161(2) 0.115(3) Uani 1 1 d . U . . .
O1 O 0.86782(17) 0.08948(12) 0.25536(10) 0.0463(8) Uani 1 1 d . . . . .
O2 O 0.48846(19) 0.43882(12) 0.06040(11) 0.0532(9) Uani 1 1 d . . . . .
F1 F 0.82094(16) -0.08798(10) 0.22749(10) 0.0569(8) Uani 1 1 d . . . . .
F2 F 0.92753(18) -0.12445(10) 0.27790(11) 0.0656(9) Uani 1 1 d . . . . .
F3 F 0.21708(19) 0.42853(15) -0.00814(14) 0.0912(12) Uani 1 1 d . . . . .
F4 F 0.19152(19) 0.51483(15) -0.03015(13) 0.0934(13) Uani 1 1 d . . . . .
S1 S 1.00832(6) 0.29723(4) 0.31873(4) 0.0444(3) Uani 1 1 d . . . . .
S2 S 0.77436(6) 0.51746(4) 0.19208(4) 0.0418(3) Uani 1 1 d . . . . .
Se1 Se 0.88800(2) 0.17865(2) 0.26953(2) 0.03968(13) Uani 1 1 d . . . . .
Se2 Se 0.61607(2) 0.44532(2) 0.10704(2) 0.04021(14) Uani 1 1 d . . . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
N2 C1 C23 108.4(4) . . ?
N2 C1 C2 130.9(4) . . ?
C23 C1 C2 120.7(4) . . ?
C4 C2 C1 133.0(4) . . ?
C4 C2 C3 106.7(4) . . ?
C1 C2 C3 120.3(4) . . ?
N3 C3 C2 108.5(4) . . ?
N3 C3 C25 132.7(4) . . ?
C2 C3 C25 118.8(4) . . ?
C5 C4 C2 108.0(4) . . ?
C5 C4 S1 114.4(4) . . ?
C2 C4 S1 137.5(4) . . ?
N3 C5 C4 109.9(4) . . ?
N3 C5 C6 137.4(4) . . ?
C4 C5 C6 112.7(4) . . ?
C5 C6 C7 110.8(4) . . ?
C5 C6 Se1 138.8(3) . . ?
C7 C6 Se1 110.3(3) . . ?
C8 C7 C6 117.8(4) . . ?
C8 C7 S1 129.1(3) . . ?
C6 C7 S1 113.1(3) . . ?
C7 C8 C9 113.2(4) . . ?
C7 C8 C57 122.0(4) . . ?
C9 C8 C57 124.7(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 Se1 127.8(3) . . ?
C8 C9 Se1 111.7(3) . . ?
C9 C10 C11 134.2(4) . . ?
C9 C10 H10 112.9 . . ?
C11 C10 H10 112.9 . . ?
C10 C11 C19 126.2(4) . . ?
C10 C11 C12 126.2(4) . . ?
C19 C11 C12 107.5(4) . . ?
O1 C12 C11 127.2(4) . . ?
O1 C12 C13 125.8(4) . . ?
C11 C12 C13 107.0(4) . . ?
C14 C13 C18 123.0(5) . . ?
C14 C13 C12 127.7(4) . . ?
C18 C13 C12 109.3(4) . . ?
C15 C14 C13 116.3(5) . . ?
C15 C14 H14 121.8 . . ?
C13 C14 H14 121.8 . . ?
F1 C15 C14 120.0(5) . . ?
F1 C15 C16 118.3(5) . . ?
C14 C15 C16 121.7(5) . . ?
F2 C16 C15 118.5(5) . . ?
F2 C16 C17 118.8(5) . . ?
C15 C16 C17 122.7(5) . . ?
C18 C17 C16 117.0(5) . . ?
C18 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
C17 C18 C13 119.4(4) . . ?
C17 C18 C19 132.1(4) . . ?
C13 C18 C19 108.5(4) . . ?
C20 C19 C11 128.8(4) . . ?
C20 C19 C18 123.6(4) . . ?
C11 C19 C18 107.6(4) . . ?
C19 C20 C22 123.6(5) . . ?
C19 C20 C21 124.5(5) . . ?
C22 C20 C21 111.9(4) . . ?
N4 C21 C20 176.2(5) . . ?
N5 C22 C20 177.9(6) . . ?
N6 C23 C1 109.9(4) . . ?
N6 C23 C24 130.6(4) . . ?
C1 C23 C24 119.5(4) . . ?
C26 C24 C25 107.2(4) . . ?
C26 C24 C23 132.2(5) . . ?
C25 C24 C23 120.5(4) . . ?
N7 C25 C24 109.1(4) . . ?
N7 C25 C3 131.1(4) . . ?
C24 C25 C3 119.7(4) . . ?
C27 C26 C24 107.7(4) . . ?
C27 C26 S2 113.3(3) . . ?
C24 C26 S2 138.9(4) . . ?
C26 C27 N7 109.7(4) . . ?
C26 C27 C28 113.1(4) . . ?
N7 C27 C28 137.1(4) . . ?
C29 C28 C27 111.0(4) . . ?
C29 C28 Se2 111.4(3) . . ?
C27 C28 Se2 137.4(4) . . ?
C28 C29 C30 117.8(4) . . ?
C28 C29 S2 113.6(3) . . ?
C30 C29 S2 128.5(4) . . ?
C31 C30 C29 112.5(4) . . ?
C31 C30 C75 126.8(4) . . ?
C29 C30 C75 120.6(4) . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 Se2 112.1(3) . . ?
C32 C31 Se2 126.7(4) . . ?
C33 C32 C31 133.9(5) . . ?
C33 C32 H32 113.1 . . ?
C31 C32 H32 113.1 . . ?
C32 C33 C34 127.2(4) . . ?
C32 C33 C41 124.9(5) . . ?
C34 C33 C41 107.4(4) . . ?
O2 C34 C33 127.9(5) . . ?
O2 C34 C35 124.4(5) . . ?
C33 C34 C35 107.7(4) . . ?
C36 C35 C40 123.4(5) . . ?
C36 C35 C34 128.1(5) . . ?
C40 C35 C34 108.5(5) . . ?
C35 C36 C37 115.8(6) . . ?
C35 C36 H36 122.1 . . ?
C37 C36 H36 122.1 . . ?
F3 C37 C38 119.3(5) . . ?
F3 C37 C36 119.7(6) . . ?
C38 C37 C36 121.0(6) . . ?
F4 C38 C39 119.6(6) . . ?
F4 C38 C37 117.2(6) . . ?
C39 C38 C37 123.2(5) . . ?
C38 C39 C40 116.3(6) . . ?
C38 C39 H39 121.8 . . ?
C40 C39 H39 121.8 . . ?
C35 C40 C39 120.2(6) . . ?
C35 C40 C41 109.7(4) . . ?
C39 C40 C41 130.1(5) . . ?
C42 C41 C33 127.5(5) . . ?
C42 C41 C40 126.2(5) . . ?
C33 C41 C40 106.3(5) . . ?
C41 C42 C43 123.3(5) . . ?
C41 C42 C44 123.8(6) . . ?
C43 C42 C44 112.8(5) . . ?
N8 C43 C42 178.6(6) . . ?
N9 C44 C42 179.7(10) . . ?
N3 C45 C46 109.0(6) . . ?
N3 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
N3 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 C47 113.6(9) . . ?
C45 C46 C51 109.9(7) . . ?
C47 C46 C51 111.0(7) . . ?
C45 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C51 C46 H46 107.3 . . ?
C48 C47 C46 117.1(9) . . ?
C48 C47 H47A 108 . . ?
C46 C47 H47A 108 . . ?
C48 C47 H47B 108 . . ?
C46 C47 H47B 108 . . ?
H47A C47 H47B 107.3 . . ?
C47 C48 C49 112.5(9) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 C48 120.7(11) . . ?
C50 C49 H49A 107.2 . . ?
C48 C49 H49A 107.2 . . ?
C50 C49 H49B 107.2 . . ?
C48 C49 H49B 107.2 . . ?
H49A C49 H49B 106.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C46 115.1(8) . . ?
C52 C51 H51A 108.5 . . ?
C46 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C46 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 C53 110.8(9) . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 114.7(10) . . ?
C54 C53 H53A 108.6 . . ?
C52 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C52 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C55 C54 C53 116.6(12) . . ?
C55 C54 H54A 108.1 . . ?
C53 C54 H54A 108.1 . . ?
C55 C54 H54B 108.1 . . ?
C53 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
C56 C55 C54 117.0(14) . . ?
C56 C55 H55A 108 . . ?
C54 C55 H55A 108 . . ?
C56 C55 H55B 108 . . ?
C54 C55 H55B 108 . . ?
H55A C55 H55B 107.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N3 C145 C146 122.1(14) . . ?
N3 C145 H14A 106.8 . . ?
C146 C145 H14A 106.8 . . ?
N3 C145 H14B 106.8 . . ?
C146 C145 H14B 106.8 . . ?
H14A C145 H14B 106.7 . . ?
C145 C146 C147 114.0(17) . . ?
C145 C146 C151 111.2(14) . . ?
C147 C146 C151 112.2(15) . . ?
C145 C146 H146 106.3 . . ?
C147 C146 H146 106.3 . . ?
C151 C146 H146 106.3 . . ?
C148 C147 C146 114.6(17) . . ?
C148 C147 H14C 108.6 . . ?
C146 C147 H14C 108.6 . . ?
C148 C147 H14D 108.6 . . ?
C146 C147 H14D 108.6 . . ?
H14C C147 H14D 107.6 . . ?
C149 C148 C147 117.1(17) . . ?
C149 C148 H14E 108 . . ?
C147 C148 H14E 108 . . ?
C149 C148 H14F 108 . . ?
C147 C148 H14F 108 . . ?
H14E C148 H14F 107.3 . . ?
C148 C149 C150 123(2) . . ?
C148 C149 H14G 106.5 . . ?
C150 C149 H14G 106.5 . . ?
C148 C149 H14H 106.5 . . ?
C150 C149 H14H 106.5 . . ?
H14G C149 H14H 106.5 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C152 C151 C146 119.0(16) . . ?
C152 C151 H15D 107.6 . . ?
C146 C151 H15D 107.6 . . ?
C152 C151 H15E 107.6 . . ?
C146 C151 H15E 107.6 . . ?
H15D C151 H15E 107 . . ?
C151 C152 C153 116.4(18) . . ?
C151 C152 H15F 108.2 . . ?
C153 C152 H15F 108.2 . . ?
C151 C152 H15G 108.2 . . ?
C153 C152 H15G 108.2 . . ?
H15F C152 H15G 107.3 . . ?
C154 C153 C152 115.5(18) . . ?
C154 C153 H15H 108.4 . . ?
C152 C153 H15H 108.4 . . ?
C154 C153 H15I 108.4 . . ?
C152 C153 H15I 108.4 . . ?
H15H C153 H15I 107.5 . . ?
C155 C154 C153 139(3) . . ?
C155 C154 H15J 102.5 . . ?
C153 C154 H15J 102.5 . . ?
C155 C154 H15K 102.5 . . ?
C153 C154 H15K 102.5 . . ?
H15J C154 H15K 104.9 . . ?
C154 C155 C156 130(3) . . ?
C154 C155 H15L 104.7 . . ?
C156 C155 H15L 104.7 . . ?
C154 C155 H15M 104.7 . . ?
C156 C155 H15M 104.7 . . ?
H15L C155 H15M 105.7 . . ?
C155 C156 H15N 109.5 . . ?
C155 C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C155 C156 H15P 109.5 . . ?
H15N C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
C8 C57 C58 114.6(4) . . ?
C8 C57 H57A 108.6 . . ?
C58 C57 H57A 108.6 . . ?
C8 C57 H57B 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C59 C58 C57 114.6(4) . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58B 108.6 . . ?
C57 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 C60 115.1(4) . . ?
C58 C59 H59A 108.5 . . ?
C60 C59 H59A 108.5 . . ?
C58 C59 H59B 108.5 . . ?
C60 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C61 C60 C59 113.6(5) . . ?
C61 C60 H60A 108.8 . . ?
C59 C60 H60A 108.8 . . ?
C61 C60 H60B 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C62 C61 C60 114.9(7) . . ?
C62 C61 H61A 108.5 . . ?
C60 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C60 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C63 C64 113.8(4) . . ?
N7 C63 H63A 108.8 . . ?
C64 C63 H63A 108.8 . . ?
N7 C63 H63B 108.8 . . ?
C64 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C65 C64 C63 113.2(4) . . ?
C65 C64 C69 111.5(4) . . ?
C63 C64 C69 111.0(4) . . ?
C65 C64 H64 106.9 . . ?
C63 C64 H64 106.9 . . ?
C69 C64 H64 106.9 . . ?
C66 C65 C64 119.4(5) . . ?
C66 C65 H65A 107.5 . . ?
C64 C65 H65A 107.5 . . ?
C66 C65 H65B 107.5 . . ?
C64 C65 H65B 107.5 . . ?
H65A C65 H65B 107 . . ?
C65 C66 C67 117.5(6) . . ?
C65 C66 H66A 107.9 . . ?
C67 C66 H66A 107.9 . . ?
C65 C66 H66B 107.9 . . ?
C67 C66 H66B 107.9 . . ?
H66A C66 H66B 107.2 . . ?
C66 C67 C68 116.6(7) . . ?
C66 C67 H67A 108.1 . . ?
C68 C67 H67A 108.1 . . ?
C66 C67 H67B 108.1 . . ?
C68 C67 H67B 108.1 . . ?
H67A C67 H67B 107.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C64 117.2(4) . . ?
C70 C69 H69A 108 . . ?
C64 C69 H69A 108 . . ?
C70 C69 H69B 108 . . ?
C64 C69 H69B 108 . . ?
H69A C69 H69B 107.2 . . ?
C69 C70 C71 112.0(4) . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C70 114.4(5) . . ?
C72 C71 H71A 108.7 . . ?
C70 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C73 C72 C71 112.8(6) . . ?
C73 C72 H72A 109 . . ?
C71 C72 H72A 109 . . ?
C73 C72 H72B 109 . . ?
C71 C72 H72B 109 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 C74 113.5(9) . . ?
C72 C73 H73A 108.9 . . ?
C74 C73 H73A 108.9 . . ?
C72 C73 H73B 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C30 C75 C76 112.8(4) . . ?
C30 C75 H75A 109 . . ?
C76 C75 H75A 109 . . ?
C30 C75 H75B 109 . . ?
C76 C75 H75B 109 . . ?
H75A C75 H75B 107.8 . . ?
C77 C76 C75 113.1(5) . . ?
C77 C76 H76A 109 . . ?
C75 C76 H76A 109 . . ?
C77 C76 H76B 109 . . ?
C75 C76 H76B 109 . . ?
H76A C76 H76B 107.8 . . ?
C78 C77 C76 113.2(7) . . ?
C78 C77 H77A 108.9 . . ?
C76 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
C76 C77 H77B 108.9 . . ?
H77A C77 H77B 107.8 . . ?
C79 C78 C77 113.9(8) . . ?
C79 C78 H78A 108.8 . . ?
C77 C78 H78A 108.8 . . ?
C79 C78 H78B 108.8 . . ?
C77 C78 H78B 108.8 . . ?
H78A C78 H78B 107.7 . . ?
C78 C79 C80 114.9(9) . . ?
C78 C79 H79A 108.5 . . ?
C80 C79 H79A 108.5 . . ?
C78 C79 H79B 108.5 . . ?
C80 C79 H79B 108.5 . . ?
H79A C79 H79B 107.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C182 C181 N1 115(2) . . ?
C182 C181 H81A 108.5 . . ?
N1 C181 H81A 108.5 . . ?
C182 C181 H81B 108.5 . . ?
N1 C181 H81B 108.5 . . ?
H81A C181 H81B 107.5 . . ?
C181 C182 C183 112.5(7) . . ?
C181 C182 H82A 109.1 . . ?
C183 C182 H82A 109.1 . . ?
C181 C182 H82B 109.1 . . ?
C183 C182 H82B 109.1 . . ?
H82A C182 H82B 107.8 . . ?
C184 C183 C182 114.2(8) . . ?
C184 C183 H83A 108.7 . . ?
C182 C183 H83A 108.7 . . ?
C184 C183 H83B 108.7 . . ?
C182 C183 H83B 108.7 . . ?
H83A C183 H83B 107.6 . . ?
C185 C184 C183 111.7(9) . . ?
C185 C184 H84A 109.3 . . ?
C183 C184 H84A 109.3 . . ?
C185 C184 H84B 109.3 . . ?
C183 C184 H84B 109.3 . . ?
H84A C184 H84B 107.9 . . ?
C184 C185 H85A 109.5 . . ?
C184 C185 H85B 109.5 . . ?
H85A C185 H85B 109.5 . . ?
C184 C185 H85C 109.5 . . ?
H85A C185 H85C 109.5 . . ?
H85B C185 H85C 109.5 . . ?
N1 C81 C82 111.6(9) . . ?
N1 C81 H18A 109.3 . . ?
C82 C81 H18A 109.3 . . ?
N1 C81 H18B 109.3 . . ?
C82 C81 H18B 109.3 . . ?
H18A C81 H18B 108 . . ?
C81 C82 C83 112.3(6) . . ?
C81 C82 H18C 109.1 . . ?
C83 C82 H18C 109.1 . . ?
C81 C82 H18D 109.1 . . ?
C83 C82 H18D 109.1 . . ?
H18C C82 H18D 107.9 . . ?
C84 C83 C82 114.0(7) . . ?
C84 C83 H18E 108.7 . . ?
C82 C83 H18E 108.7 . . ?
C84 C83 H18F 108.7 . . ?
C82 C83 H18F 108.7 . . ?
H18E C83 H18F 107.6 . . ?
C85 C84 C83 111.7(8) . . ?
C85 C84 H18G 109.3 . . ?
C83 C84 H18G 109.3 . . ?
C85 C84 H18H 109.3 . . ?
C83 C84 H18H 109.3 . . ?
H18G C84 H18H 107.9 . . ?
C84 C85 H18I 109.5 . . ?
C84 C85 H18J 109.5 . . ?
H18I C85 H18J 109.5 . . ?
C84 C85 H18K 109.5 . . ?
H18I C85 H18K 109.5 . . ?
H18J C85 H18K 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O3 C87 C88 123.6(11) . . ?
O3 C87 C86 122.5(9) . . ?
C88 C87 C86 113.8(9) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N2 N1 N6 117.7(4) . . ?
N2 N1 C81 119.4(7) . . ?
N6 N1 C81 122.8(7) . . ?
N2 N1 C181 126.6(16) . . ?
N6 N1 C181 115.7(16) . . ?
N1 N2 C1 102.8(4) . . ?
C5 N3 C3 106.9(4) . . ?
C5 N3 C145 127.0(11) . . ?
C3 N3 C145 122.0(11) . . ?
C5 N3 C45 117.0(5) . . ?
C3 N3 C45 131.0(5) . . ?
N1 N6 C23 101.2(4) . . ?
C27 N7 C25 106.2(4) . . ?
C27 N7 C63 119.4(4) . . ?
C25 N7 C63 127.8(4) . . ?
C4 S1 C7 89.0(2) . . ?
C26 S2 C29 89.0(2) . . ?
C6 Se1 C9 87.0(2) . . ?
C28 Se2 C31 86.2(2) . . ?
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 N2 1.339(6) . ?
C1 C23 1.391(6) . ?
C1 C2 1.415(7) . ?
C2 C4 1.401(7) . ?
C2 C3 1.424(6) . ?
C3 N3 1.402(6) . ?
C3 C25 1.436(6) . ?
C4 C5 1.388(6) . ?
C4 S1 1.723(5) . ?
C5 N3 1.387(6) . ?
C5 C6 1.396(7) . ?
C6 C7 1.420(6) . ?
C6 Se1 1.865(5) . ?
C7 C8 1.381(7) . ?
C7 S1 1.753(5) . ?
C8 C9 1.412(7) . ?
C8 C57 1.510(6) . ?
C9 C10 1.391(7) . ?
C9 Se1 1.907(4) . ?
C10 C11 1.395(7) . ?
C10 H10 0.95 . ?
C11 C19 1.453(7) . ?
C11 C12 1.472(6) . ?
C12 O1 1.231(6) . ?
C12 C13 1.479(7) . ?
C13 C14 1.387(6) . ?
C13 C18 1.398(6) . ?
C14 C15 1.358(7) . ?
C14 H14 0.95 . ?
C15 F1 1.346(6) . ?
C15 C16 1.371(7) . ?
C16 F2 1.343(6) . ?
C16 C17 1.382(7) . ?
C17 C18 1.382(7) . ?
C17 H17 0.95 . ?
C18 C19 1.487(7) . ?
C19 C20 1.374(6) . ?
C20 C22 1.427(7) . ?
C20 C21 1.441(7) . ?
C21 N4 1.147(6) . ?
C22 N5 1.138(6) . ?
C23 N6 1.343(6) . ?
C23 C24 1.437(6) . ?
C24 C26 1.398(6) . ?
C24 C25 1.399(7) . ?
C25 N7 1.398(5) . ?
C26 C27 1.382(6) . ?
C26 S2 1.729(5) . ?
C27 N7 1.394(6) . ?
C27 C28 1.407(6) . ?
C28 C29 1.382(7) . ?
C28 Se2 1.866(4) . ?
C29 C30 1.406(6) . ?
C29 S2 1.759(5) . ?
C30 C31 1.392(7) . ?
C30 C75 1.496(7) . ?
C31 C32 1.405(6) . ?
C31 Se2 1.917(5) . ?
C32 C33 1.370(7) . ?
C32 H32 0.95 . ?
C33 C34 1.455(7) . ?
C33 C41 1.478(7) . ?
C34 O2 1.229(6) . ?
C34 C35 1.486(7) . ?
C35 C36 1.373(8) . ?
C35 C40 1.389(8) . ?
C36 C37 1.393(8) . ?
C36 H36 0.95 . ?
C37 F3 1.344(7) . ?
C37 C38 1.380(10) . ?
C38 F4 1.347(6) . ?
C38 C39 1.370(9) . ?
C39 C40 1.397(7) . ?
C39 H39 0.95 . ?
C40 C41 1.487(8) . ?
C41 C42 1.334(8) . ?
C42 C43 1.431(9) . ?
C42 C44 1.437(7) . ?
C43 N8 1.135(7) . ?
C44 N9 1.129(7) . ?
C45 N3 1.481(5) . ?
C45 C46 1.523(10) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.533(10) . ?
C46 C51 1.546(9) . ?
C46 H46 1 . ?
C47 C48 1.477(13) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.488(12) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.453(14) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.499(11) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C53 1.538(11) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C54 1.501(13) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 C55 1.477(14) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C56 1.459(17) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C145 N3 1.479(6) . ?
C145 C146 1.513(15) . ?
C145 H14A 0.99 . ?
C145 H14B 0.99 . ?
C146 C147 1.520(15) . ?
C146 C151 1.536(15) . ?
C146 H146 1 . ?
C147 C148 1.496(17) . ?
C147 H14C 0.99 . ?
C147 H14D 0.99 . ?
C148 C149 1.487(16) . ?
C148 H14E 0.99 . ?
C148 H14F 0.99 . ?
C149 C150 1.488(19) . ?
C149 H14G 0.99 . ?
C149 H14H 0.99 . ?
C150 H15A 0.98 . ?
C150 H15B 0.98 . ?
C150 H15C 0.98 . ?
C151 C152 1.481(15) . ?
C151 H15D 0.99 . ?
C151 H15E 0.99 . ?
C152 C153 1.546(16) . ?
C152 H15F 0.99 . ?
C152 H15G 0.99 . ?
C153 C154 1.485(17) . ?
C153 H15H 0.99 . ?
C153 H15I 0.99 . ?
C154 C155 1.428(17) . ?
C154 H15J 0.99 . ?
C154 H15K 0.99 . ?
C155 C156 1.47(2) . ?
C155 H15L 0.99 . ?
C155 H15M 0.99 . ?
C156 H15N 0.98 . ?
C156 H15O 0.98 . ?
C156 H15P 0.98 . ?
C57 C58 1.519(7) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.517(8) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 C60 1.522(7) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 C61 1.507(9) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C62 1.468(10) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 N7 1.478(5) . ?
C63 C64 1.526(7) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 C65 1.514(7) . ?
C64 C69 1.542(7) . ?
C64 H64 1 . ?
C65 C66 1.484(8) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 C67 1.484(8) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 C68 1.501(10) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 C70 1.484(6) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 C71 1.518(6) . ?
C70 H70A 0.99 . ?
C70 H70B 0.99 . ?
C71 C72 1.497(7) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 C73 1.439(8) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 C74 1.480(13) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 C76 1.520(7) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 C77 1.519(9) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C77 C78 1.517(11) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 C79 1.471(12) . ?
C78 H78A 0.99 . ?
C78 H78B 0.99 . ?
C79 C80 1.542(14) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C181 C182 1.481(7) . ?
C181 N1 1.49(3) . ?
C181 H81A 0.99 . ?
C181 H81B 0.99 . ?
C182 C183 1.519(7) . ?
C182 H82A 0.99 . ?
C182 H82B 0.99 . ?
C183 C184 1.503(8) . ?
C183 H83A 0.99 . ?
C183 H83B 0.99 . ?
C184 C185 1.439(10) . ?
C184 H84A 0.99 . ?
C184 H84B 0.99 . ?
C185 H85A 0.98 . ?
C185 H85B 0.98 . ?
C185 H85C 0.98 . ?
C81 N1 1.468(12) . ?
C81 C82 1.482(7) . ?
C81 H18A 0.99 . ?
C81 H18B 0.99 . ?
C82 C83 1.520(7) . ?
C82 H18C 0.99 . ?
C82 H18D 0.99 . ?
C83 C84 1.501(8) . ?
C83 H18E 0.99 . ?
C83 H18F 0.99 . ?
C84 C85 1.437(9) . ?
C84 H18G 0.99 . ?
C84 H18H 0.99 . ?
C85 H18I 0.98 . ?
C85 H18J 0.98 . ?
C85 H18K 0.98 . ?
O3 C87 1.206(10) . ?
C86 C87 1.579(14) . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C87 C88 1.464(12) . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
N1 N2 1.317(6) . ?
N1 N6 1.336(5) . ?
