#------------------------------------------------------------------------------
#$Date: 2022-02-04 22:05:32 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565020.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_1565020
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         'C80 H83 F4 N9 O2 S2 Se2, C3 H6 O'
_chemical_formula_sum            'C83 H89 F4 N9 O3 S2 Se2'
_chemical_formula_weight         1558.67
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location
https://urldefense.com/v3/__ftp://ftp.iucr.org/pub/cif_core.dic__;!!KjDnqvtInNPT!1WnLzVHmyxV_3MZgNOKGx-8Dw7w8ISF3LUtS1MeUBgSttaBq6C52uwx8v9Neavtr0PY$
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2021-04-15T14:43:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-08-31 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.675(6)
_cell_angle_beta                 98.649(6)
_cell_angle_gamma                99.031(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7514(12)
_cell_length_b                   17.3977(17)
_cell_length_c                   19.925(2)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.18
_cell_measurement_wavelength     0.71073
_cell_volume                     3852.2(7)
_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    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_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      0.052087
_diffrn_orient_matrix_UB_12      -0.028815
_diffrn_orient_matrix_UB_13      -0.027364
_diffrn_orient_matrix_UB_21      -0.015717
_diffrn_orient_matrix_UB_22      0.029631
_diffrn_orient_matrix_UB_23      -0.037028
_diffrn_orient_matrix_UB_31      0.068903
_diffrn_orient_matrix_UB_32      0.04362
_diffrn_orient_matrix_UB_33      0.02505
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31189
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.562
_diffrn_reflns_theta_min         1.067
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         15876
_refine_ls_number_restraints     1203
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1328P)²+3.0288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2464
_reflns_Friedel_coverage         0
_reflns_number_gt                9268
_reflns_number_total             15876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh01127h2.cif
_cod_data_source_block           EHN6SEH-4F
_cod_depositor_comments
'Adding full bibliography for 1565020--1565022.cif.'
_cod_database_code               1565020
_shelx_estimated_absorpt_t_min   0.564
_shelx_estimated_absorpt_t_max   0.948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.4249(5) 0.0206(3) 0.8009(3) 0.0243(9) Uani 1 1 d . U . . .
C2 C 0.3875(5) 0.0495(3) 0.7424(3) 0.0261(10) Uani 1 1 d . U . . .
C3 C 0.4352(5) 0.1283(3) 0.7382(3) 0.0264(10) Uani 1 1 d . U . . .
C4 C 0.3093(5) 0.0116(3) 0.6790(3) 0.0286(10) Uani 1 1 d . U . . .
C5 C 0.3094(5) 0.0661(3) 0.6379(3) 0.0283(10) Uani 1 1 d . U . . .
C6 C 0.2372(5) 0.0340(3) 0.5706(3) 0.0321(11) Uani 1 1 d . U . . .
C7 C 0.1823(5) -0.0465(3) 0.5631(3) 0.0333(12) Uani 1 1 d . U . . .
C8 C 0.1072(5) -0.0843(4) 0.5000(3) 0.0386(12) Uani 1 1 d . U . . .
C9 C 0.1001(5) -0.0369(4) 0.4518(3) 0.0351(12) Uani 1 1 d . U . . .
C10 C 0.0275(5) -0.0659(4) 0.3850(3) 0.0338(12) Uani 1 1 d . U . . .
H10 H -0.0123 -0.1201 0.3762 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0024(5) -0.0315(4) 0.3299(3) 0.0363(12) Uani 1 1 d . U . . .
C12 C 0.0477(6) 0.0506(4) 0.3258(3) 0.0423(13) Uani 1 1 d . U . . .
C13 C -0.0072(6) 0.0608(4) 0.2582(3) 0.0444(13) Uani 1 1 d . U . . .
C14 C 0.0055(7) 0.1285(5) 0.2331(4) 0.0565(15) Uani 1 1 d . U . . .
H14 H 0.0573 0.1773 0.2583 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0646(8) 0.1197(5) 0.1666(4) 0.0639(17) Uani 1 1 d . U . . .
C16 C -0.1394(8) 0.0519(6) 0.1322(4) 0.0657(18) Uani 1 1 d . U . . .
C17 C -0.1498(6) -0.0144(5) 0.1561(4) 0.0527(14) Uani 1 1 d . U . . .
H17 H -0.2011 -0.0627 0.1293 0.063 Uiso 1 1 calc R U . . .
C18 C -0.0842(6) -0.0111(4) 0.2208(3) 0.0424(12) Uani 1 1 d . U . . .
C19 C -0.0786(5) -0.0718(4) 0.2635(3) 0.0363(11) Uani 1 1 d . U . . .
C20 C -0.1379(5) -0.1489(4) 0.2423(3) 0.0407(12) Uani 1 1 d . U . . .
C21 C -0.1364(6) -0.2061(4) 0.2827(3) 0.0423(14) Uani 1 1 d . U . . .
C22 C -0.2096(6) -0.1818(4) 0.1746(4) 0.0491(16) Uani 1 1 d . U . . .
C23 C 0.0420(6) -0.1706(4) 0.4867(3) 0.0434(13) Uani 1 1 d . U . . .
H23A H 0.0163 -0.1782 0.5303 0.052 Uiso 1 1 calc R U . . .
H23B H -0.0294 -0.1792 0.4504 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1115(7) -0.2322(4) 0.4639(4) 0.0632(19) Uani 1 1 d . U . . .
H24A H 0.1859 -0.2217 0.4982 0.076 Uiso 1 1 calc R U . . .
H24B H 0.1313 -0.2284 0.418 0.076 Uiso 1 1 calc R U . . .
C25 C 0.0434(9) -0.3180(5) 0.4573(5) 0.078(2) Uani 1 1 d . U . . .
H25A H 0.0256 -0.3225 0.5035 0.094 Uiso 1 1 calc R U . . .
H25B H -0.032 -0.3282 0.4239 0.094 Uiso 1 1 calc R U . . .
C26 C 0.1156(10) -0.3808(6) 0.4317(6) 0.099(3) Uani 1 1 d . U . . .
H26A H 0.1389 -0.3731 0.3875 0.119 Uiso 1 1 calc R U . . .
H26B H 0.1881 -0.3729 0.467 0.119 Uiso 1 1 calc R U . . .
C27 C 0.0475(12) -0.4653(6) 0.4193(7) 0.124(3) Uani 1 1 d . U . . .
H27A H -0.0217 -0.4746 0.3814 0.149 Uiso 1 1 calc R U . . .
H27B H 0.0188 -0.4717 0.4624 0.149 Uiso 1 1 calc R U . . .
C28 C 0.1221(16) -0.5277(8) 0.3994(9) 0.188(7) Uani 1 1 d . U . . .
H28A H 0.075 -0.5817 0.3918 0.282 Uiso 1 1 calc R U . . .
H28B H 0.1494 -0.5222 0.3562 0.282 Uiso 1 1 calc R U . . .
H28C H 0.1899 -0.5194 0.4372 0.282 Uiso 1 1 calc R U . . .
C29 C 0.4424(12) 0.1884(9) 0.6321(9) 0.0362(11) Uani 0.418(5) 1 d D U P A 1
H29A H 0.4496 0.2455 0.6566 0.043 Uiso 0.418(5) 1 calc R U P A 1
H29B H 0.3905 0.179 0.5859 0.043 Uiso 0.418(5) 1 calc R U P A 1
C30 C 0.5692(13) 0.1743(8) 0.6194(9) 0.0567(15) Uani 0.418(5) 1 d D U P A 1
H30 H 0.6189 0.187 0.6673 0.068 Uiso 0.418(5) 1 calc R U P A 1
C31 C 0.5832(17) 0.0909(8) 0.5839(9) 0.0602(14) Uani 0.418(5) 1 d D U P A 1
H31A H 0.6588 0.0971 0.5675 0.072 Uiso 0.418(5) 1 calc R U P A 1
H31B H 0.5206 0.0712 0.5414 0.072 Uiso 0.418(5) 1 calc R U P A 1
C32 C 0.5810(16) 0.0237(10) 0.6222(9) 0.0697(19) Uani 0.418(5) 1 d D U P A 1
H32A H 0.5051 0.0177 0.6384 0.084 Uiso 0.418(5) 1 calc R U P A 1
H32B H 0.5781 -0.0264 0.5865 0.084 Uiso 0.418(5) 1 calc R U P A 1
C33 C 0.674(2) 0.0258(15) 0.6838(11) 0.090(3) Uani 0.418(5) 1 d D U P A 1
H33A H 0.7444 0.0255 0.6617 0.107 Uiso 0.418(5) 1 calc R U P A 1
H33B H 0.6839 0.0819 0.7114 0.107 Uiso 0.418(5) 1 calc R U P A 1
C34 C 0.705(2) -0.0152(16) 0.7403(12) 0.087(4) Uani 0.418(5) 1 d D U P A 1
H34A H 0.7825 0.0124 0.7687 0.131 Uiso 0.418(5) 1 calc R U P A 1
H34B H 0.6462 -0.0136 0.7701 0.131 Uiso 0.418(5) 1 calc R U P A 1
H34C H 0.708 -0.0712 0.7193 0.131 Uiso 0.418(5) 1 calc R U P A 1
C35 C 0.6143(16) 0.2428(10) 0.5874(9) 0.0628(14) Uani 0.418(5) 1 d D U P A 1
H35A H 0.6203 0.2949 0.6212 0.075 Uiso 0.418(5) 1 calc R U P A 1
H35B H 0.6938 0.2386 0.578 0.075 Uiso 0.418(5) 1 calc R U P A 1
C36 C 0.533(2) 0.2400(15) 0.5196(11) 0.100(4) Uani 0.418(5) 1 d D U P A 1
H36A H 0.5642 0.2844 0.5003 0.15 Uiso 0.418(5) 1 calc R U P A 1
H36B H 0.5283 0.1887 0.4858 0.15 Uiso 0.418(5) 1 calc R U P A 1
H36C H 0.4548 0.245 0.5289 0.15 Uiso 0.418(5) 1 calc R U P A 1
O3 O 0.1351(17) 0.3094(13) 0.3934(11) 0.149(6) Uani 0.418(5) 1 d D . P A 1
C81 C 0.347(2) 0.350(2) 0.4290(16) 0.149(6) Uani 0.418(5) 1 d D U P A 1
H81A H 0.4055 0.3493 0.4693 0.224 Uiso 0.418(5) 1 calc R U P A 1
H81B H 0.3641 0.318 0.3861 0.224 Uiso 0.418(5) 1 calc R U P A 1
H81C H 0.3497 0.4056 0.4254 0.224 Uiso 0.418(5) 1 calc R U P A 1
C82 C 0.2263(18) 0.3152(9) 0.4386(10) 0.149(6) Uani 0.418(5) 1 d D U P A 1
C83 C 0.231(3) 0.2898(18) 0.5063(13) 0.149(6) Uani 0.418(5) 1 d D U P A 1
H83A H 0.3128 0.3011 0.5312 0.224 Uiso 0.418(5) 1 calc R U P A 1
H83B H 0.1846 0.3197 0.5356 0.224 Uiso 0.418(5) 1 calc R U P A 1
H83C H 0.1991 0.2321 0.4963 0.224 Uiso 0.418(5) 1 calc R U P A 1
C129 C 0.4036(9) 0.2022(6) 0.6376(6) 0.0362(11) Uani 0.582(5) 1 d D U P A 2
H12A H 0.4099 0.2548 0.6708 0.043 Uiso 0.582(5) 1 calc R U P A 2
H12B H 0.3368 0.1951 0.5985 0.043 Uiso 0.582(5) 1 calc R U P A 2
C130 C 0.5197(8) 0.1990(5) 0.6087(5) 0.0567(15) Uani 0.582(5) 1 d D U P A 2
H130 H 0.584 0.2062 0.6499 0.068 Uiso 0.582(5) 1 calc R U P A 2
C131 C 0.5491(9) 0.2711(6) 0.5759(6) 0.0602(14) Uani 0.582(5) 1 d D U P A 2
H13A H 0.5624 0.3217 0.6129 0.072 Uiso 0.582(5) 1 calc R U P A 2
H13B H 0.623 0.2683 0.5581 0.072 Uiso 0.582(5) 1 calc R U P A 2
C132 C 0.4524(13) 0.2732(10) 0.5158(8) 0.100(4) Uani 0.582(5) 1 d D U P A 2
H13C H 0.3796 0.2784 0.5342 0.12 Uiso 0.582(5) 1 calc R U P A 2
H13D H 0.4366 0.2214 0.48 0.12 Uiso 0.582(5) 1 calc R U P A 2
C133 C 0.4823(13) 0.3424(8) 0.4801(7) 0.090(3) Uani 0.582(5) 1 d D U P A 2
H13E H 0.4792 0.3939 0.5122 0.107 Uiso 0.582(5) 1 calc R U P A 2
H13F H 0.5635 0.3453 0.4714 0.107 Uiso 0.582(5) 1 calc R U P A 2
C134 C 0.3977(14) 0.3311(10) 0.4104(7) 0.087(4) Uani 0.582(5) 1 d D U P A 2
H13G H 0.4199 0.3761 0.3898 0.131 Uiso 0.582(5) 1 calc R U P A 2
H13H H 0.4017 0.2807 0.3781 0.131 Uiso 0.582(5) 1 calc R U P A 2
H13I H 0.3174 0.3293 0.4189 0.131 Uiso 0.582(5) 1 calc R U P A 2
C135 C 0.5153(9) 0.1162(5) 0.5593(7) 0.0628(14) Uani 0.582(5) 1 d D U P A 2
H13J H 0.4891 0.0739 0.5829 0.075 Uiso 0.582(5) 1 calc R U P A 2
H13K H 0.4555 0.1091 0.5166 0.075 Uiso 0.582(5) 1 calc R U P A 2
C136 C 0.6311(10) 0.1034(8) 0.5373(8) 0.0697(19) Uani 0.582(5) 1 d D U P A 2
H13L H 0.6202 0.0496 0.5062 0.105 Uiso 0.582(5) 1 calc R U P A 2
H13M H 0.657 0.1438 0.5125 0.105 Uiso 0.582(5) 1 calc R U P A 2
H13N H 0.6907 0.1085 0.5789 0.105 Uiso 0.582(5) 1 calc R U P A 2
O13 O 0.5184(10) -0.1012(8) 0.6370(6) 0.109(3) Uani 0.582(5) 1 d D . P A 2
C181 C 0.6756(15) -0.1565(11) 0.7070(9) 0.109(3) Uani 0.582(5) 1 d D U P A 2
H18A H 0.7499 -0.1326 0.7399 0.164 Uiso 0.582(5) 1 calc R U P A 2
H18B H 0.6212 -0.1851 0.7302 0.164 Uiso 0.582(5) 1 calc R U P A 2
H18C H 0.6899 -0.1942 0.6663 0.164 Uiso 0.582(5) 1 calc R U P A 2
C182 C 0.6213(12) -0.0893(11) 0.6827(6) 0.109(3) Uani 0.582(5) 1 d D U P A 2
C183 C 0.6899(18) -0.0056(11) 0.7129(11) 0.109(3) Uani 0.582(5) 1 d D U P A 2
H18D H 0.7615 -0.0068 0.7447 0.164 Uiso 0.582(5) 1 calc R U P A 2
H18E H 0.7109 0.0179 0.6749 0.164 Uiso 0.582(5) 1 calc R U P A 2
H18F H 0.6422 0.0269 0.7388 0.164 Uiso 0.582(5) 1 calc R U P A 2
C37 C 0.5090(5) 0.0698(3) 0.8568(3) 0.0245(9) Uani 1 1 d . U . . .
C38 C 0.5558(5) 0.1492(3) 0.8551(3) 0.0244(9) Uani 1 1 d . U . . .
C39 C 0.5193(5) 0.1807(3) 0.7981(3) 0.0270(10) Uani 1 1 d . U . . .
C40 C 0.6384(5) 0.2105(3) 0.9050(3) 0.0245(10) Uani 1 1 d . U . . .
C41 C 0.6477(5) 0.2787(3) 0.8785(3) 0.0244(9) Uani 1 1 d . U . . .
C42 C 0.7232(5) 0.3457(3) 0.9258(3) 0.0244(10) Uani 1 1 d . U . . .
C43 C 0.7701(5) 0.3265(3) 0.9869(3) 0.0264(10) Uani 1 1 d . U . . .
C44 C 0.8439(5) 0.3877(3) 1.0402(3) 0.0283(10) Uani 1 1 d . U . . .
C45 C 0.8564(5) 0.4625(3) 1.0235(3) 0.0277(11) Uani 1 1 d . U . . .
C46 C 0.9224(5) 0.5325(3) 1.0723(3) 0.0275(11) Uani 1 1 d . U . . .
H46 H 0.9589 0.5225 1.1146 0.033 Uiso 1 1 calc R U . . .
C47 C 0.9449(5) 0.6123(3) 1.0713(3) 0.0277(10) Uani 1 1 d . U . . .
C48 C 0.9101(5) 0.6454(3) 1.0111(3) 0.0303(11) Uani 1 1 d . U . . .
C49 C 0.9586(5) 0.7328(3) 1.0335(3) 0.0328(11) Uani 1 1 d . U . . .
C50 C 0.9476(5) 0.7876(3) 0.9950(4) 0.0379(12) Uani 1 1 d . U . . .
H50 H 0.9026 0.7728 0.9487 0.046 Uiso 1 1 calc R U . . .
C51 C 1.0048(6) 0.8657(4) 1.0263(4) 0.0433(13) Uani 1 1 d . U . . .
C52 C 1.0685(6) 0.8867(4) 1.0937(4) 0.0462(13) Uani 1 1 d . U . . .
C53 C 1.0783(5) 0.8321(4) 1.1332(4) 0.0414(12) Uani 1 1 d . U . . .
H53 H 1.1218 0.8475 1.1799 0.05 Uiso 1 1 calc R U . . .
C54 C 1.0211(5) 0.7519(3) 1.1016(3) 0.0337(10) Uani 1 1 d . U . . .
C55 C 1.0134(5) 0.6779(3) 1.1281(3) 0.0315(10) Uani 1 1 d . U . . .
C56 C 1.0606(6) 0.6762(4) 1.1937(3) 0.0439(13) Uani 1 1 d . U . . .
C57 C 1.0548(7) 0.6066(4) 1.2198(3) 0.0521(17) Uani 1 1 d . U . . .
C58 C 1.1254(7) 0.7464(4) 1.2466(4) 0.0548(17) Uani 1 1 d . U . . .
C59 C 0.8959(5) 0.3727(3) 1.1088(3) 0.0336(11) Uani 1 1 d . U . . .
H59A H 0.9722 0.4102 1.1285 0.04 Uiso 1 1 calc R U . . .
H59B H 0.9106 0.3172 1.1006 0.04 Uiso 1 1 calc R U . . .
C60 C 0.8145(6) 0.3841(4) 1.1614(3) 0.0487(15) Uani 1 1 d . U . . .
H60A H 0.8135 0.442 1.177 0.058 Uiso 1 1 calc R U . . .
H60B H 0.7337 0.356 1.1377 0.058 Uiso 1 1 calc R U . . .
C61 C 0.8496(9) 0.3531(6) 1.2245(5) 0.080(2) Uani 1 1 d . U . . .
H61A H 0.9238 0.388 1.2526 0.096 Uiso 1 1 calc R U . . .
H61B H 0.8656 0.2985 1.2084 0.096 Uiso 1 1 calc R U . . .
C62 C 0.7604(12) 0.3492(9) 1.2714(6) 0.123(4) Uani 1 1 d . U . . .
H62A H 0.6816 0.3325 1.2409 0.147 Uiso 1 1 calc R U . . .
H62B H 0.7654 0.4045 1.2997 0.147 Uiso 1 1 calc R U . . .
C63 C 0.7671(13) 0.2942(9) 1.3222(8) 0.145(4) Uani 1 1 d . U . . .
H63A H 0.7606 0.2381 1.2954 0.174 Uiso 1 1 calc R U . . .
H63B H 0.8439 0.3109 1.3548 0.174 Uiso 1 1 calc R U . . .
C64 C 0.6778(16) 0.2984(11) 1.3598(9) 0.204(7) Uani 1 1 d . U . . .
H64A H 0.6831 0.2632 1.3919 0.306 Uiso 1 1 calc R U . . .
H64B H 0.6851 0.3539 1.3868 0.306 Uiso 1 1 calc R U . . .
H64C H 0.6019 0.2812 1.3274 0.306 Uiso 1 1 calc R U . . .
C65 C 0.5604(15) 0.3223(12) 0.7769(13) 0.0304(12) Uani 0.473(6) 1 d D U P B 1
H65A H 0.5655 0.3015 0.7273 0.036 Uiso 0.473(6) 1 calc R U P B 1
H65B H 0.6261 0.3688 0.7972 0.036 Uiso 0.473(6) 1 calc R U P B 1
C66 C 0.4444(13) 0.3529(8) 0.7786(6) 0.0442(14) Uani 0.473(6) 1 d D U P B 1
H66 H 0.3777 0.3065 0.7568 0.053 Uiso 0.473(6) 1 calc R U P B 1
C67 C 0.4381(13) 0.4162(8) 0.7357(8) 0.0555(18) Uani 0.473(6) 1 d D U P B 1
H67A H 0.3688 0.4405 0.7429 0.067 Uiso 0.473(6) 1 calc R U P B 1
H67B H 0.4267 0.3891 0.6853 0.067 Uiso 0.473(6) 1 calc R U P B 1
C68 C 0.5488(16) 0.4841(10) 0.7551(11) 0.072(3) Uani 0.473(6) 1 d D U P B 1
H68A H 0.561 0.5089 0.806 0.086 Uiso 0.473(6) 1 calc R U P B 1
H68B H 0.617 0.4588 0.747 0.086 Uiso 0.473(6) 1 calc R U P B 1
C69 C 0.5511(18) 0.5508(10) 0.7178(12) 0.093(3) Uani 0.473(6) 1 d D U P B 1
H69A H 0.5412 0.5264 0.6669 0.111 Uiso 0.473(6) 1 calc R U P B 1
H69B H 0.4821 0.5755 0.7249 0.111 Uiso 0.473(6) 1 calc R U P B 1
C70 C 0.6587(19) 0.6168(12) 0.7389(13) 0.101(4) Uani 0.473(6) 1 d D U P B 1
H70A H 0.6497 0.6563 0.7111 0.151 Uiso 0.473(6) 1 calc R U P B 1
H70B H 0.6686 0.6432 0.7888 0.151 Uiso 0.473(6) 1 calc R U P B 1
H70C H 0.7279 0.5939 0.7306 0.151 Uiso 0.473(6) 1 calc R U P B 1
C71 C 0.4364(12) 0.3849(9) 0.8559(6) 0.0494(16) Uani 0.473(6) 1 d D U P B 1
H71A H 0.4465 0.3422 0.8806 0.059 Uiso 0.473(6) 1 calc R U P B 1
H71B H 0.5026 0.4308 0.8775 0.059 Uiso 0.473(6) 1 calc R U P B 1
C72 C 0.3223(14) 0.4124(13) 0.8681(9) 0.056(3) Uani 0.473(6) 1 d D U P B 1
H72A H 0.3255 0.4317 0.9185 0.084 Uiso 0.473(6) 1 calc R U P B 1
H72B H 0.3123 0.456 0.8452 0.084 Uiso 0.473(6) 1 calc R U P B 1
H72C H 0.256 0.3672 0.8483 0.084 Uiso 0.473(6) 1 calc R U P B 1
C73 C 0.4532(12) -0.1068(8) 0.9060(10) 0.0320(11) Uani 0.434(4) 1 d D U P C 1
H73A H 0.3716 -0.1378 0.892 0.038 Uiso 0.434(4) 1 calc R U P C 1
H73B H 0.47 -0.0871 0.9577 0.038 Uiso 0.434(4) 1 calc R U P C 1
C74 C 0.5376(8) -0.1645(5) 0.8847(6) 0.0456(12) Uani 0.434(4) 1 d D U P C 1
H74 H 0.5141 -0.1861 0.8327 0.055 Uiso 0.434(4) 1 calc R U P C 1
C75 C 0.5204(11) -0.2384(5) 0.9164(7) 0.0484(16) Uani 0.434(4) 1 d D U P C 1
H75A H 0.5391 -0.2193 0.9682 0.058 Uiso 0.434(4) 1 calc R U P C 1
H75B H 0.4367 -0.2654 0.9029 0.058 Uiso 0.434(4) 1 calc R U P C 1
C76 C 0.5958(11) -0.3004(6) 0.8936(8) 0.0547(18) Uani 0.434(4) 1 d D U P C 1
H76A H 0.6782 -0.2779 0.9176 0.066 Uiso 0.434(4) 1 calc R U P C 1
H76B H 0.5931 -0.3087 0.8426 0.066 Uiso 0.434(4) 1 calc R U P C 1
C77 C 0.5580(15) -0.3827(5) 0.9091(7) 0.067(2) Uani 0.434(4) 1 d D U P C 1
H77A H 0.4845 -0.4114 0.8759 0.081 Uiso 0.434(4) 1 calc R U P C 1
H77B H 0.6191 -0.4148 0.9003 0.081 Uiso 0.434(4) 1 calc R U P C 1
C78 C 0.5379(19) -0.3784(10) 0.9841(8) 0.069(3) Uani 0.434(4) 1 d D U P C 1
H78A H 0.5142 -0.4329 0.9896 0.103 Uiso 0.434(4) 1 calc R U P C 1
H78B H 0.6107 -0.3515 1.0175 0.103 Uiso 0.434(4) 1 calc R U P C 1
H78C H 0.4759 -0.3481 0.9931 0.103 Uiso 0.434(4) 1 calc R U P C 1
C79 C 0.6671(9) -0.1201(7) 0.8987(6) 0.0503(15) Uani 0.434(4) 1 d D U P C 1
H79A H 0.7141 -0.1577 0.877 0.06 Uiso 0.434(4) 1 calc R U P C 1
H79B H 0.6714 -0.0752 0.8755 0.06 Uiso 0.434(4) 1 calc R U P C 1
C80 C 0.7225(11) -0.0865(10) 0.9767(7) 0.059(2) Uani 0.434(4) 1 d D U P C 1
H80A H 0.804 -0.0594 0.9814 0.088 Uiso 0.434(4) 1 calc R U P C 1
H80B H 0.6781 -0.0481 0.9985 0.088 Uiso 0.434(4) 1 calc R U P C 1
H80C H 0.7208 -0.1307 1 0.088 Uiso 0.434(4) 1 calc R U P C 1
C165 C 0.5809(14) 0.3268(10) 0.7763(12) 0.0304(12) Uani 0.527(6) 1 d D U P B 2
H16A H 0.5549 0.3027 0.7254 0.036 Uiso 0.527(6) 1 calc R U P B 2
H16B H 0.6634 0.3555 0.7842 0.036 Uiso 0.527(6) 1 calc R U P B 2
C166 C 0.5052(10) 0.3886(7) 0.7992(7) 0.0442(14) Uani 0.527(6) 1 d D U P B 2
H166 H 0.5358 0.4162 0.8498 0.053 Uiso 0.527(6) 1 calc R U P B 2
C167 C 0.5141(12) 0.4518(8) 0.7564(8) 0.0555(18) Uani 0.527(6) 1 d D U P B 2
H16C H 0.4548 0.4855 0.7652 0.067 Uiso 0.527(6) 1 calc R U P B 2
H16D H 0.4974 0.4246 0.7058 0.067 Uiso 0.527(6) 1 calc R U P B 2
C168 C 0.6402(13) 0.5067(9) 0.7766(9) 0.072(3) Uani 0.527(6) 1 d D U P B 2
H16E H 0.6581 0.5298 0.8279 0.086 Uiso 0.527(6) 1 calc R U P B 2
H16F H 0.698 0.4725 0.7653 0.086 Uiso 0.527(6) 1 calc R U P B 2
C169 C 0.6565(16) 0.5737(11) 0.7414(12) 0.093(3) Uani 0.527(6) 1 d D U P B 2
H16G H 0.5998 0.6088 0.7528 0.111 Uiso 0.527(6) 1 calc R U P B 2
H16H H 0.6402 0.5514 0.69 0.111 Uiso 0.527(6) 1 calc R U P B 2
C170 C 0.7808(16) 0.6233(11) 0.7645(11) 0.101(4) Uani 0.527(6) 1 d D U P B 2
H17A H 0.7889 0.6668 0.7405 0.151 Uiso 0.527(6) 1 calc R U P B 2
H17B H 0.7967 0.6462 0.8153 0.151 Uiso 0.527(6) 1 calc R U P B 2
H17C H 0.837 0.5888 0.7526 0.151 Uiso 0.527(6) 1 calc R U P B 2
C171 C 0.3805(10) 0.3495(7) 0.7911(7) 0.0494(16) Uani 0.527(6) 1 d D U P B 2
H17D H 0.3776 0.2981 0.805 0.059 Uiso 0.527(6) 1 calc R U P B 2
H17E H 0.3429 0.3368 0.741 0.059 Uiso 0.527(6) 1 calc R U P B 2
C172 C 0.3091(13) 0.4016(11) 0.8350(8) 0.056(3) Uani 0.527(6) 1 d D U P B 2
H17F H 0.2279 0.3723 0.8273 0.084 Uiso 0.527(6) 1 calc R U P B 2
H17G H 0.3445 0.4133 0.8849 0.084 Uiso 0.527(6) 1 calc R U P B 2
H17H H 0.3097 0.4521 0.8208 0.084 Uiso 0.527(6) 1 calc R U P B 2
C173 C 0.4673(10) -0.1083(8) 0.9154(8) 0.0320(11) Uani 0.566(4) 1 d D U P C 2
H17I H 0.4084 -0.1571 0.8897 0.038 Uiso 0.566(4) 1 calc R U P C 2
H17J H 0.4514 -0.091 0.9633 0.038 Uiso 0.566(4) 1 calc R U P C 2
C174 C 0.5926(10) -0.1263(7) 0.9190(6) 0.0456(12) Uani 0.566(4) 1 d D U P C 2
H174 H 0.6491 -0.0757 0.9454 0.055 Uiso 0.566(4) 1 calc R U P C 2
C175 C 0.6046(11) -0.1886(6) 0.9607(6) 0.0484(16) Uani 0.566(4) 1 d D U P C 2
H17K H 0.5775 -0.1707 1.0052 0.058 Uiso 0.566(4) 1 calc R U P C 2
H17L H 0.689 -0.1899 0.9728 0.058 Uiso 0.566(4) 1 calc R U P C 2
C176 C 0.5383(12) -0.2743(6) 0.9252(7) 0.0547(18) Uani 0.566(4) 1 d D U P C 2
H17M H 0.4538 -0.2738 0.912 0.066 Uiso 0.566(4) 1 calc R U P C 2
H17N H 0.5672 -0.294 0.8817 0.066 Uiso 0.566(4) 1 calc R U P C 2
C177 C 0.5528(14) -0.3309(7) 0.9718(8) 0.067(2) Uani 0.566(4) 1 d D U P C 2
H17O H 0.6364 -0.3354 0.9806 0.081 Uiso 0.566(4) 1 calc R U P C 2
H17P H 0.5331 -0.3072 1.0175 0.081 Uiso 0.566(4) 1 calc R U P C 2
C178 C 0.4799(13) -0.4130(7) 0.9434(9) 0.069(3) Uani 0.566(4) 1 d D U P C 2
H17Q H 0.4947 -0.4456 0.9768 0.103 Uiso 0.566(4) 1 calc R U P C 2
H17R H 0.3967 -0.4096 0.9357 0.103 Uiso 0.566(4) 1 calc R U P C 2
H17S H 0.5002 -0.4378 0.8988 0.103 Uiso 0.566(4) 1 calc R U P C 2
C179 C 0.6185(10) -0.1487(8) 0.8452(6) 0.0503(15) Uani 0.566(4) 1 d D U P C 2
H17T H 0.6106 -0.1036 0.823 0.06 Uiso 0.566(4) 1 calc R U P C 2
H17U H 0.5591 -0.1961 0.817 0.06 Uiso 0.566(4) 1 calc R U P C 2
C180 C 0.7409(10) -0.1677(8) 0.8434(7) 0.059(2) Uani 0.566(4) 1 d D U P C 2
H18G H 0.752 -0.1816 0.7947 0.088 Uiso 0.566(4) 1 calc R U P C 2
H18H H 0.8004 -0.1206 0.8702 0.088 Uiso 0.566(4) 1 calc R U P C 2
H18I H 0.7488 -0.2132 0.8642 0.088 Uiso 0.566(4) 1 calc R U P C 2
N1 N 0.4601(4) -0.0422(3) 0.8778(2) 0.0291(9) Uani 1 1 d . U . . .
N2 N 0.3932(4) -0.0513(3) 0.8147(2) 0.0274(9) Uani 1 1 d . U . . .
N3 N 0.3845(4) 0.1374(3) 0.6732(2) 0.0304(8) Uani 1 1 d . U . . .
N4 N -0.1381(6) -0.2538(4) 0.3149(3) 0.0636(18) Uani 1 1 d . U . . .
N5 N -0.2677(6) -0.2094(5) 0.1201(3) 0.070(2) Uani 1 1 d . U . . .
N6 N 0.5316(4) 0.0297(3) 0.9062(2) 0.0286(9) Uani 1 1 d . U . . .
N7 N 0.5772(4) 0.2610(3) 0.8130(2) 0.0262(8) Uani 1 1 d . U . . .
N8 N 1.0512(8) 0.5505(4) 1.2425(3) 0.081(2) Uani 1 1 d . U . . .
N9 N 1.1740(7) 0.8009(4) 1.2899(4) 0.082(2) Uani 1 1 d . U . . .
O1 O 0.1163(5) 0.1036(3) 0.3719(2) 0.0528(13) Uani 1 1 d . . . . .
O2 O 0.8511(4) 0.6102(2) 0.9540(2) 0.0373(10) Uani 1 1 d . . . . .
F1 F -0.0536(5) 0.1854(3) 0.1404(3) 0.0937(18) Uani 1 1 d . U . . .
F2 F -0.2045(4) 0.0510(4) 0.0699(3) 0.100(2) Uani 1 1 d . U . . .
F3 F 0.9981(4) 0.9232(2) 0.9917(3) 0.0668(13) Uani 1 1 d . U . . .
F4 F 1.1220(4) 0.9634(2) 1.1218(3) 0.0688(14) Uani 1 1 d . U . . .
S1 S 0.22040(14) -0.08103(9) 0.63823(8) 0.0330(4) Uani 1 1 d . . . . .
S2 S 0.72346(12) 0.22538(8) 0.98657(7) 0.0265(3) Uani 1 1 d . . . . .
Se1 Se 0.19523(5) 0.06789(3) 0.49022(3) 0.03330(19) Uani 1 1 d . . . . .
Se2 Se 0.77042(5) 0.45521(3) 0.93222(3) 0.02573(17) 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 C37 109.1(5) . . ?
N2 C1 C2 130.9(5) . . ?
C37 C1 C2 120.0(5) . . ?
C4 C2 C1 131.1(5) . . ?
C4 C2 C3 107.4(5) . . ?
C1 C2 C3 121.5(5) . . ?
N3 C3 C2 107.6(4) . . ?
N3 C3 C39 134.1(5) . . ?
C2 C3 C39 118.4(5) . . ?
C5 C4 C2 107.3(5) . . ?
C5 C4 S1 113.6(4) . . ?
C2 C4 S1 139.1(5) . . ?
N3 C5 C4 110.1(5) . . ?
N3 C5 C6 136.7(5) . . ?
C4 C5 C6 113.1(5) . . ?
C7 C6 C5 110.7(5) . . ?
C7 C6 Se1 111.5(4) . . ?
C5 C6 Se1 137.8(5) . . ?
C8 C7 C6 116.4(6) . . ?
C8 C7 S1 130.7(5) . . ?
C6 C7 S1 112.8(4) . . ?
C7 C8 C9 114.1(6) . . ?
C7 C8 C23 120.8(6) . . ?
C9 C8 C23 125.1(5) . . ?
C8 C9 C10 121.6(6) . . ?
C8 C9 Se1 111.3(4) . . ?
C10 C9 Se1 127.0(5) . . ?
C11 C10 C9 133.0(6) . . ?
C11 C10 H10 113.5 . . ?
C9 C10 H10 113.5 . . ?
C10 C11 C12 127.8(6) . . ?
C10 C11 C19 125.0(6) . . ?
C12 C11 C19 107.1(5) . . ?
O1 C12 C13 125.0(6) . . ?
O1 C12 C11 126.7(6) . . ?
C13 C12 C11 108.3(6) . . ?
C14 C13 C18 122.4(7) . . ?
C14 C13 C12 128.5(7) . . ?
C18 C13 C12 109.0(6) . . ?
C13 C14 C15 114.6(8) . . ?
C13 C14 H14 122.7 . . ?
C15 C14 H14 122.7 . . ?
C16 C15 F1 121.5(8) . . ?
C16 C15 C14 122.5(8) . . ?
F1 C15 C14 116.0(8) . . ?
C15 C16 C17 122.7(8) . . ?
C15 C16 F2 117.5(8) . . ?
C17 C16 F2 119.8(9) . . ?
C16 C17 C18 118.5(8) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C13 119.2(7) . . ?
C17 C18 C19 132.2(7) . . ?
C13 C18 C19 108.6(5) . . ?
C20 C19 C11 128.4(6) . . ?
C20 C19 C18 124.7(6) . . ?
C11 C19 C18 106.9(5) . . ?
C19 C20 C21 125.4(6) . . ?
C19 C20 C22 122.7(7) . . ?
C21 C20 C22 111.9(6) . . ?
N4 C21 C20 178.3(7) . . ?
N5 C22 C20 179.1(9) . . ?
C24 C23 C8 114.5(6) . . ?
C24 C23 H23A 108.6 . . ?
C8 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C8 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 111.6(7) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108 . . ?
C26 C25 C24 110.6(8) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 111.8(10) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 111.8(12) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 115.8(11) . . ?
N3 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
N3 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C35 116.8(12) . . ?
C31 C30 C29 119.1(12) . . ?
C35 C30 C29 104.1(11) . . ?
C31 C30 H30 105.2 . . ?
C35 C30 H30 105.2 . . ?
C29 C30 H30 105.2 . . ?
C30 C31 C32 121.7(13) . . ?
C30 C31 H31A 106.9 . . ?
C32 C31 H31A 106.9 . . ?
C30 C31 H31B 106.9 . . ?
C32 C31 H31B 106.9 . . ?
H31A C31 H31B 106.7 . . ?
C33 C32 C31 123.0(16) . . ?
C33 C32 H32A 106.6 . . ?
C31 C32 H32A 106.6 . . ?
C33 C32 H32B 106.6 . . ?
C31 C32 H32B 106.6 . . ?
H32A C32 H32B 106.5 . . ?
C34 C33 C32 144(2) . . ?
C34 C33 H33A 101 . . ?
C32 C33 H33A 101 . . ?
C34 C33 H33B 101 . . ?
C32 C33 H33B 101 . . ?
H33A C33 H33B 104.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C30 111.2(14) . . ?
C36 C35 H35A 109.4 . . ?
C30 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C30 C35 H35B 109.4 . . ?
H35A C35 H35B 108 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O3 C82 C83 126.6(19) . . ?
O3 C82 C81 121.8(19) . . ?
C83 C82 C81 111.6(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N3 C129 C130 108.2(7) . . ?
N3 C129 H12A 110.1 . . ?
C130 C129 H12A 110.1 . . ?
N3 C129 H12B 110.1 . . ?
C130 C129 H12B 110.1 . . ?
H12A C129 H12B 108.4 . . ?
C135 C130 C131 114.2(7) . . ?
C135 C130 C129 111.5(6) . . ?
C131 C130 C129 110.0(6) . . ?
C135 C130 H130 106.9 . . ?
C131 C130 H130 106.9 . . ?
C129 C130 H130 106.9 . . ?
C132 C131 C130 113.3(6) . . ?
C132 C131 H13A 108.9 . . ?
C130 C131 H13A 108.9 . . ?
C132 C131 H13B 108.9 . . ?
C130 C131 H13B 108.9 . . ?
H13A C131 H13B 107.7 . . ?
C131 C132 C133 114.2(7) . . ?
C131 C132 H13C 108.7 . . ?
C133 C132 H13C 108.7 . . ?
C131 C132 H13D 108.7 . . ?
C133 C132 H13D 108.7 . . ?
H13C C132 H13D 107.6 . . ?
C134 C133 C132 112.3(8) . . ?
C134 C133 H13E 109.1 . . ?
C132 C133 H13E 109.1 . . ?
C134 C133 H13F 109.1 . . ?
C132 C133 H13F 109.1 . . ?
H13E C133 H13F 107.9 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C136 C135 C130 115.1(7) . . ?
C136 C135 H13J 108.5 . . ?
C130 C135 H13J 108.5 . . ?
C136 C135 H13K 108.5 . . ?
C130 C135 H13K 108.5 . . ?
H13J C135 H13K 107.5 . . ?
C135 C136 H13L 109.5 . . ?
C135 C136 H13M 109.5 . . ?
H13L C136 H13M 109.5 . . ?
C135 C136 H13N 109.5 . . ?
H13L C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C182 C181 H18A 109.5 . . ?
C182 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C182 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
O13 C182 C183 119.0(15) . . ?
O13 C182 C181 125.1(15) . . ?
C183 C182 C181 115.9(14) . . ?
C182 C183 H18D 109.5 . . ?
C182 C183 H18E 109.5 . . ?
H18D C183 H18E 109.5 . . ?
C182 C183 H18F 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
N6 C37 C1 109.7(5) . . ?
N6 C37 C38 130.4(5) . . ?
C1 C37 C38 119.9(5) . . ?
C39 C38 C40 107.6(5) . . ?
C39 C38 C37 121.7(5) . . ?
C40 C38 C37 130.7(5) . . ?
N7 C39 C38 108.3(4) . . ?
N7 C39 C3 133.3(5) . . ?
C38 C39 C3 118.4(5) . . ?
C41 C40 C38 106.9(5) . . ?
C41 C40 S2 113.9(4) . . ?
C38 C40 S2 139.2(4) . . ?
N7 C41 C40 109.8(4) . . ?
N7 C41 C42 138.0(5) . . ?
C40 C41 C42 112.2(5) . . ?
C43 C42 C41 111.3(5) . . ?
C43 C42 Se2 110.8(4) . . ?
C41 C42 Se2 137.7(4) . . ?
C42 C43 C44 118.1(5) . . ?
C42 C43 S2 113.5(4) . . ?
C44 C43 S2 128.4(4) . . ?
C43 C44 C45 112.6(5) . . ?
C43 C44 C59 121.6(5) . . ?
C45 C44 C59 125.7(5) . . ?
C44 C45 C46 120.9(5) . . ?
C44 C45 Se2 111.9(4) . . ?
C46 C45 Se2 127.1(4) . . ?
C47 C46 C45 133.2(5) . . ?
C47 C46 H46 113.4 . . ?
C45 C46 H46 113.4 . . ?
C46 C47 C55 125.8(5) . . ?
C46 C47 C48 126.2(5) . . ?
C55 C47 C48 107.9(5) . . ?
O2 C48 C47 128.2(5) . . ?
O2 C48 C49 125.0(6) . . ?
C47 C48 C49 106.8(5) . . ?
C50 C49 C54 123.6(6) . . ?
C50 C49 C48 127.2(6) . . ?
C54 C49 C48 109.2(5) . . ?
C49 C50 C51 116.8(6) . . ?
C49 C50 H50 121.6 . . ?
C51 C50 H50 121.6 . . ?
F3 C51 C52 118.4(6) . . ?
F3 C51 C50 120.4(7) . . ?
C52 C51 C50 121.1(6) . . ?
F4 C52 C53 118.8(7) . . ?
F4 C52 C51 118.9(6) . . ?
C53 C52 C51 122.3(6) . . ?
C52 C53 C54 117.1(6) . . ?
C52 C53 H53 121.4 . . ?
C54 C53 H53 121.4 . . ?
C49 C54 C53 119.0(6) . . ?
C49 C54 C55 109.3(5) . . ?
C53 C54 C55 131.7(6) . . ?
C56 C55 C47 128.8(6) . . ?
C56 C55 C54 124.4(5) . . ?
C47 C55 C54 106.8(5) . . ?
C55 C56 C57 125.3(6) . . ?
C55 C56 C58 123.7(7) . . ?
C57 C56 C58 111.0(6) . . ?
N8 C57 C56 178.6(8) . . ?
N9 C58 C56 177.6(10) . . ?
C44 C59 C60 111.4(5) . . ?
C44 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C44 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108 . . ?
C61 C60 C59 113.3(6) . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C60 C61 C62 115.2(8) . . ?
C60 C61 H61A 108.5 . . ?
C62 C61 H61A 108.5 . . ?
C60 C61 H61B 108.5 . . ?
C62 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 C63 119.1(11) . . ?
C61 C62 H62A 107.5 . . ?
C63 C62 H62A 107.5 . . ?
C61 C62 H62B 107.5 . . ?
C63 C62 H62B 107.5 . . ?
H62A C62 H62B 107 . . ?
C64 C63 C62 110.3(14) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C66 116.5(13) . . ?
N7 C65 H65A 108.2 . . ?
C66 C65 H65A 108.2 . . ?
N7 C65 H65B 108.2 . . ?
C66 C65 H65B 108.2 . . ?
H65A C65 H65B 107.3 . . ?
C67 C66 C65 110.2(12) . . ?
C67 C66 C71 113.2(11) . . ?
C65 C66 C71 108.0(12) . . ?
C67 C66 H66 108.4 . . ?
C65 C66 H66 108.4 . . ?
C71 C66 H66 108.4 . . ?
C66 C67 C68 113.8(11) . . ?
C66 C67 H67A 108.8 . . ?
C68 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C68 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C69 C68 C67 118.5(13) . . ?
C69 C68 H68A 107.7 . . ?
C67 C68 H68A 107.7 . . ?
C69 C68 H68B 107.7 . . ?
C67 C68 H68B 107.7 . . ?
H68A C68 H68B 107.1 . . ?
C70 C69 C68 117.2(16) . . ?
C70 C69 H69A 108 . . ?
C68 C69 H69A 108 . . ?
C70 C69 H69B 108 . . ?
C68 C69 H69B 108 . . ?
H69A C69 H69B 107.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C66 115.5(11) . . ?
C72 C71 H71A 108.4 . . ?
C66 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C66 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N1 C73 C74 115.2(9) . . ?
N1 C73 H73A 108.5 . . ?
C74 C73 H73A 108.5 . . ?
N1 C73 H73B 108.5 . . ?
C74 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C79 C74 C75 113.5(4) . . ?
C79 C74 C73 112.5(4) . . ?
C75 C74 C73 112.0(4) . . ?
C79 C74 H74 106.1 . . ?
C75 C74 H74 106.1 . . ?
C73 C74 H74 106.1 . . ?
C76 C75 C74 114.5(4) . . ?
C76 C75 H75A 108.6 . . ?
C74 C75 H75A 108.6 . . ?
C76 C75 H75B 108.6 . . ?
C74 C75 H75B 108.6 . . ?
H75A C75 H75B 107.6 . . ?
C75 C76 C77 114.8(5) . . ?
C75 C76 H76A 108.6 . . ?
C77 C76 H76A 108.6 . . ?
C75 C76 H76B 108.6 . . ?
C77 C76 H76B 108.6 . . ?
H76A C76 H76B 107.6 . . ?
C78 C77 C76 114.7(5) . . ?
C78 C77 H77A 108.6 . . ?
C76 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
C76 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C74 114.2(4) . . ?
C80 C79 H79A 108.7 . . ?
C74 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
C74 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
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 . . ?
N7 C165 C166 115.1(12) . . ?
N7 C165 H16A 108.5 . . ?
C166 C165 H16A 108.5 . . ?
N7 C165 H16B 108.5 . . ?
C166 C165 H16B 108.5 . . ?
H16A C165 H16B 107.5 . . ?
C171 C166 C167 109.9(10) . . ?
C171 C166 C165 111.5(11) . . ?
C167 C166 C165 110.0(11) . . ?
C171 C166 H166 108.5 . . ?
C167 C166 H166 108.5 . . ?
C165 C166 H166 108.5 . . ?
C166 C167 C168 110.7(10) . . ?
C166 C167 H16C 109.5 . . ?
C168 C167 H16C 109.5 . . ?
C166 C167 H16D 109.5 . . ?
C168 C167 H16D 109.5 . . ?
H16C C167 H16D 108.1 . . ?
C169 C168 C167 115.3(12) . . ?
C169 C168 H16E 108.4 . . ?
C167 C168 H16E 108.4 . . ?
C169 C168 H16F 108.4 . . ?
C167 C168 H16F 108.4 . . ?
H16E C168 H16F 107.5 . . ?
C168 C169 C170 111.4(14) . . ?
C168 C169 H16G 109.4 . . ?
C170 C169 H16G 109.4 . . ?
C168 C169 H16H 109.4 . . ?
C170 C169 H16H 109.4 . . ?
H16G C169 H16H 108 . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C166 C171 C172 113.7(11) . . ?
C166 C171 H17D 108.8 . . ?
C172 C171 H17D 108.8 . . ?
C166 C171 H17E 108.8 . . ?
C172 C171 H17E 108.8 . . ?
H17D C171 H17E 107.7 . . ?
C171 C172 H17F 109.5 . . ?
C171 C172 H17G 109.5 . . ?
H17F C172 H17G 109.5 . . ?
C171 C172 H17H 109.5 . . ?
H17F C172 H17H 109.5 . . ?
H17G C172 H17H 109.5 . . ?
N1 C173 C174 107.7(9) . . ?
N1 C173 H17I 110.2 . . ?
C174 C173 H17I 110.2 . . ?
N1 C173 H17J 110.2 . . ?
C174 C173 H17J 110.2 . . ?
H17I C173 H17J 108.5 . . ?
C175 C174 C179 115.1(9) . . ?
C175 C174 C173 108.7(9) . . ?
C179 C174 C173 109.7(9) . . ?
C175 C174 H174 107.7 . . ?
C179 C174 H174 107.7 . . ?
C173 C174 H174 107.7 . . ?
C174 C175 C176 116.6(9) . . ?
C174 C175 H17K 108.1 . . ?
C176 C175 H17K 108.1 . . ?
C174 C175 H17L 108.1 . . ?
C176 C175 H17L 108.1 . . ?
H17K C175 H17L 107.3 . . ?
C177 C176 C175 112.4(10) . . ?
C177 C176 H17M 109.1 . . ?
C175 C176 H17M 109.1 . . ?
C177 C176 H17N 109.1 . . ?
C175 C176 H17N 109.1 . . ?
H17M C176 H17N 107.9 . . ?
C178 C177 C176 114.9(11) . . ?
C178 C177 H17O 108.5 . . ?
C176 C177 H17O 108.5 . . ?
C178 C177 H17P 108.5 . . ?
C176 C177 H17P 108.5 . . ?
H17O C177 H17P 107.5 . . ?
C177 C178 H17Q 109.5 . . ?
C177 C178 H17R 109.5 . . ?
H17Q C178 H17R 109.5 . . ?
C177 C178 H17S 109.5 . . ?
H17Q C178 H17S 109.5 . . ?
H17R C178 H17S 109.5 . . ?
C174 C179 C180 113.5(10) . . ?
C174 C179 H17T 108.9 . . ?
C180 C179 H17T 108.9 . . ?
C174 C179 H17U 108.9 . . ?
C180 C179 H17U 108.9 . . ?
H17T C179 H17U 107.7 . . ?
C179 C180 H18G 109.5 . . ?
C179 C180 H18H 109.5 . . ?
H18G C180 H18H 109.5 . . ?
C179 C180 H18I 109.5 . . ?
H18G C180 H18I 109.5 . . ?
H18H C180 H18I 109.5 . . ?
N2 N1 N6 116.5(4) . . ?
N2 N1 C73 117.6(9) . . ?
N6 N1 C73 125.9(9) . . ?
N2 N1 C173 124.7(7) . . ?
N6 N1 C173 118.6(7) . . ?
N1 N2 C1 102.5(4) . . ?
C5 N3 C3 107.6(5) . . ?
C5 N3 C129 119.3(6) . . ?
C3 N3 C129 132.8(6) . . ?
C5 N3 C29 119.0(8) . . ?
C3 N3 C29 125.3(8) . . ?
C37 N6 N1 102.2(4) . . ?
C41 N7 C39 107.5(4) . . ?
C41 N7 C65 121.4(11) . . ?
C39 N7 C65 130.5(10) . . ?
C41 N7 C165 116.4(9) . . ?
C39 N7 C165 136.2(9) . . ?
C4 S1 C7 89.8(3) . . ?
C40 S2 C43 89.1(3) . . ?
C6 Se1 C9 86.7(3) . . ?
C42 Se2 C45 86.6(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 1.347(7) . ?
C1 C37 1.391(7) . ?
C1 C2 1.406(8) . ?
C2 C4 1.404(7) . ?
C2 C3 1.423(8) . ?
C3 N3 1.395(7) . ?
C3 C39 1.454(7) . ?
C4 C5 1.382(8) . ?
C4 S1 1.729(5) . ?
C5 N3 1.378(7) . ?
C5 C6 1.418(7) . ?
C6 C7 1.412(8) . ?
C6 Se1 1.851(6) . ?
C7 C8 1.383(8) . ?
C7 S1 1.755(6) . ?
C8 C9 1.399(9) . ?
C8 C23 1.521(9) . ?
C9 C10 1.407(8) . ?
C9 Se1 1.911(6) . ?
C10 C11 1.379(8) . ?
C10 H10 0.95 . ?
C11 C12 1.467(9) . ?
C11 C19 1.467(8) . ?
C12 O1 1.231(7) . ?
C12 C13 1.464(9) . ?
C13 C14 1.373(10) . ?
C13 C18 1.404(9) . ?
C14 C15 1.414(11) . ?
C14 H14 0.95 . ?
C15 C16 1.332(12) . ?
C15 F1 1.355(9) . ?
C16 C17 1.335(11) . ?
C16 F2 1.352(9) . ?
C17 C18 1.382(9) . ?
C17 H17 0.95 . ?
C18 C19 1.498(9) . ?
C19 C20 1.354(9) . ?
C20 C21 1.411(10) . ?
C20 C22 1.422(9) . ?
C21 N4 1.155(9) . ?
C22 N5 1.150(8) . ?
C23 C24 1.484(10) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.547(11) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.534(13) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.508(14) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.523(17) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 N3 1.490(16) . ?
C29 C30 1.595(14) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.514(14) . ?
C30 C35 1.532(14) . ?
C30 H30 1 . ?
C31 C32 1.529(14) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.508(15) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.490(15) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.518(15) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
O3 C82 1.267(5) . ?
C81 C82 1.510(5) . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 C83 1.506(5) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C129 N3 1.464(11) . ?
C129 C130 1.562(6) . ?
C129 H12A 0.99 . ?
C129 H12B 0.99 . ?
C130 C135 1.545(6) . ?
C130 C131 1.553(6) . ?
C130 H130 1 . ?
C131 C132 1.533(7) . ?
C131 H13A 0.99 . ?
C131 H13B 0.99 . ?
C132 C133 1.547(7) . ?
C132 H13C 0.99 . ?
C132 H13D 0.99 . ?
C133 C134 1.537(7) . ?
C133 H13E 0.99 . ?
C133 H13F 0.99 . ?
C134 H13G 0.98 . ?
C134 H13H 0.98 . ?
C134 H13I 0.98 . ?
C135 C136 1.526(6) . ?
C135 H13J 0.99 . ?
C135 H13K 0.99 . ?
C136 H13L 0.98 . ?
C136 H13M 0.98 . ?
C136 H13N 0.98 . ?
O13 C182 1.357(14) . ?
C181 C182 1.548(16) . ?
C181 H18A 0.98 . ?
C181 H18B 0.98 . ?
C181 H18C 0.98 . ?
C182 C183 1.494(17) . ?
C183 H18D 0.98 . ?
C183 H18E 0.98 . ?
C183 H18F 0.98 . ?
C37 N6 1.344(7) . ?
C37 C38 1.415(7) . ?
C38 C39 1.406(8) . ?
C38 C40 1.409(7) . ?
C39 N7 1.399(7) . ?
C40 C41 1.397(8) . ?
C40 S2 1.718(5) . ?
C41 N7 1.379(7) . ?
C41 C42 1.406(7) . ?
C42 C43 1.390(8) . ?
C42 Se2 1.869(5) . ?
C43 C44 1.397(7) . ?
C43 S2 1.756(5) . ?
C44 C45 1.404(8) . ?
C44 C59 1.505(8) . ?
C45 C46 1.409(7) . ?
C45 Se2 1.910(6) . ?
C46 C47 1.378(8) . ?
C46 H46 0.95 . ?
C47 C55 1.450(7) . ?
C47 C48 1.471(8) . ?
C48 O2 1.214(7) . ?
C48 C49 1.479(8) . ?
C49 C50 1.358(8) . ?
C49 C54 1.385(9) . ?
C50 C51 1.380(8) . ?
C50 H50 0.95 . ?
C51 F3 1.339(8) . ?
C51 C52 1.377(10) . ?
C52 F4 1.338(7) . ?
C52 C53 1.369(10) . ?
C53 C54 1.410(8) . ?
C53 H53 0.95 . ?
C54 C55 1.489(9) . ?
C55 C56 1.350(9) . ?
C56 C57 1.415(10) . ?
C56 C58 1.443(9) . ?
C57 N8 1.161(9) . ?
C58 N9 1.137(8) . ?
C59 C60 1.524(9) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 C61 1.501(10) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C62 1.509(14) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C63 1.540(16) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 C64 1.380(18) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 N7 1.43(2) . ?
C65 C66 1.541(13) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 C67 1.539(13) . ?
C66 C71 1.542(13) . ?
C66 H66 1 . ?
C67 C68 1.550(15) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 C69 1.508(14) . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C69 C70 1.506(16) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 C72 1.528(13) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 N1 1.359(13) . ?
C73 C74 1.558(4) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 C79 1.550(4) . ?
C74 C75 1.551(4) . ?
C74 H74 1 . ?
C75 C76 1.536(5) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 C77 1.543(5) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C77 C78 1.535(5) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.536(5) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C165 N7 1.487(19) . ?
C165 C166 1.536(12) . ?
C165 H16A 0.99 . ?
C165 H16B 0.99 . ?
C166 C171 1.484(12) . ?
C166 C167 1.534(12) . ?
C166 H166 1 . ?
C167 C168 1.574(14) . ?
C167 H16C 0.99 . ?
C167 H16D 0.99 . ?
C168 C169 1.488(14) . ?
C168 H16E 0.99 . ?
C168 H16F 0.99 . ?
C169 C170 1.523(16) . ?
C169 H16G 0.99 . ?
C169 H16H 0.99 . ?
C170 H17A 0.98 . ?
C170 H17B 0.98 . ?
C170 H17C 0.98 . ?
C171 C172 1.551(12) . ?
C171 H17D 0.99 . ?
C171 H17E 0.99 . ?
C172 H17F 0.98 . ?
C172 H17G 0.98 . ?
C172 H17H 0.98 . ?
C173 N1 1.511(13) . ?
C173 C174 1.548(12) . ?
C173 H17I 0.99 . ?
C173 H17J 0.99 . ?
C174 C175 1.514(12) . ?
C174 C179 1.527(12) . ?
C174 H174 1 . ?
C175 C176 1.528(12) . ?
C175 H17K 0.99 . ?
C175 H17L 0.99 . ?
C176 C177 1.506(13) . ?
C176 H17M 0.99 . ?
C176 H17N 0.99 . ?
C177 C178 1.486(14) . ?
C177 H17O 0.99 . ?
C177 H17P 0.99 . ?
C178 H17Q 0.98 . ?
C178 H17R 0.98 . ?
C178 H17S 0.98 . ?
C179 C180 1.531(12) . ?
C179 H17T 0.99 . ?
C179 H17U 0.99 . ?
C180 H18G 0.98 . ?
C180 H18H 0.98 . ?
C180 H18I 0.98 . ?
N1 N2 1.341(6) . ?
N1 N6 1.345(6) . ?
