#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:17:58 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574807.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_1574807
loop_
_publ_author_name
'Wang, Yuyi'
'Shi, Tao'
'Yue, Ling'
'Zhou, Guijiang'
'Su, Bochao'
_publ_section_title
;
 Carbene-stabilized 6,12-diboraanthanthrenes: unveiling the multistage
 redox properties of polycyclic aromatic hydrocarbons featuring
 electron-rich boron centers.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12510
_journal_page_last               12518
_journal_paper_doi               10.1039/d5sc02449h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C80 H86 B2 F8 N4 Sb'
_chemical_formula_weight         1398.89
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-16 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                109.541(2)
_cell_angle_beta                 106.403(2)
_cell_angle_gamma                93.078(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3898(6)
_cell_length_b                   17.0733(8)
_cell_length_c                   19.6357(9)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.25
_cell_volume                     3704.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77669
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.021
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         16955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0542
_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)+(0.0813P)²+1.8940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11627
_reflns_number_total             16955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02449h2.cif
_cod_data_source_block           su5
_cod_depositor_comments
;

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1574804--1574812.cif.
;
_cod_original_formula_sum        'C160 H172 B4 F16 N8 Sb2'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     2797.79
_cod_database_code               1574807
_shelx_shelxl_version_number     2014/7
_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   0.962
_shelx_estimated_absorpt_t_max   0.974
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
Sb1 Sb 0.5000 1.0000 1.0000 0.05049(11) Uani 1 2 d S . P . .
Sb2 Sb 0.0000 0.5000 1.0000 0.03948(10) Uani 1 2 d S . P . .
F1 F 0.5020(5) 0.89651(19) 0.93078(18) 0.1414(18) Uani 1 1 d . . . . .
F2 F 0.6559(3) 1.0179(3) 1.0314(3) 0.1547(19) Uani 1 1 d . . . . .
F3 F 0.4996(2) 1.05123(15) 0.92922(13) 0.0685(7) Uani 1 1 d . . . . .
F4 F -0.13880(19) 0.45053(14) 0.99906(12) 0.0631(6) Uani 1 1 d . . . . .
F5 F -0.0759(2) 0.52752(15) 0.91690(13) 0.0627(6) Uani 1 1 d . . . . .
F6 F 0.01776(19) 0.39688(12) 0.93424(12) 0.0530(5) Uani 1 1 d . . . . .
N1 N 0.11769(19) 0.50401(16) 0.77261(14) 0.0319(5) Uani 1 1 d . . . . .
N2 N -0.00051(19) 0.38689(16) 0.71127(14) 0.0320(5) Uani 1 1 d . . . . .
C5 C 0.2544(2) 0.48073(16) 0.51353(15) 0.0247(5) Uani 1 1 d . . . . .
C1 C 0.1576(2) 0.46410(16) 0.60216(15) 0.0249(5) Uani 1 1 d . . . . .
C4 C 0.3526(2) 0.45981(17) 0.55596(16) 0.0284(6) Uani 1 1 d . . . . .
H4 H 0.4188 0.4580 0.5404 0.034 Uiso 1 1 calc R U . . .
N3 N 0.46813(19) 1.08911(14) 0.26951(13) 0.0274(5) Uani 1 1 d . . . . .
C42 C 0.5713(2) 0.82740(16) 0.42246(16) 0.0263(5) Uani 1 1 d . . . . .
N4 N 0.32247(19) 0.99087(14) 0.22422(14) 0.0299(5) Uani 1 1 d . . . . .
C22 C 0.3931(4) 0.5533(3) 0.9359(2) 0.0703(13) Uani 1 1 d . . . . .
H37 H 0.3233 0.5615 0.9497 0.105 Uiso 1 1 calc R U . . .
H38 H 0.4482 0.6057 0.9622 0.105 Uiso 1 1 calc R U . . .
H36 H 0.4259 0.5083 0.9509 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3646(3) 0.5289(3) 0.8497(2) 0.0568(10) Uani 1 1 d . . . . .
H3 H 0.3111 0.4741 0.8240 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3049(3) 0.5944(3) 0.82489(19) 0.0490(9) Uani 1 1 d . . . . .
C14 C 0.1871(3) 0.5848(2) 0.79128(17) 0.0371(7) Uani 1 1 d . . . . .
C11 C 0.0535(2) 0.45159(18) 0.70165(16) 0.0280(6) Uani 1 1 d . . . . .
C26 C -0.0852(2) 0.3169(2) 0.65380(18) 0.0348(7) Uani 1 1 d . . . . .
C31 C -0.1981(3) 0.3146(2) 0.6565(2) 0.0412(8) Uani 1 1 d . . . . .
C35 C -0.2340(3) 0.3806(2) 0.7161(2) 0.0471(8) Uani 1 1 d . . . . .
H20 H -0.1715 0.4304 0.7427 0.057 Uiso 1 1 calc R U . . .
C36 C -0.3439(3) 0.4103(3) 0.6815(3) 0.0636(12) Uani 1 1 d . . . . .
H24 H -0.3404 0.4202 0.6358 0.095 Uiso 1 1 calc R U . . .
H1 H -0.3520 0.4626 0.7189 0.095 Uiso 1 1 calc R U . . .
H25 H -0.4095 0.3669 0.6678 0.095 Uiso 1 1 calc R U . . .
C21 C 0.4740(3) 0.5161(4) 0.8282(3) 0.0882(18) Uani 1 1 d . . . . .
H2 H 0.4586 0.5096 0.7746 0.132 Uiso 1 1 calc R U . . .
H39 H 0.5000 0.4655 0.8356 0.132 Uiso 1 1 calc R U . . .
H40 H 0.5334 0.5652 0.8606 0.132 Uiso 1 1 calc R U . . .
C19 C 0.1313(3) 0.6494(2) 0.77767(19) 0.0464(8) Uani 1 1 d . . . . .
C18 C 0.1996(4) 0.7251(3) 0.7935(2) 0.0686(12) Uani 1 1 d . . . . .
H83 H 0.1644 0.7701 0.7838 0.082 Uiso 1 1 calc R U . . .
C23 C 0.0033(3) 0.6443(2) 0.7551(2) 0.0551(10) Uani 1 1 d . . . . .
H5 H -0.0311 0.5835 0.7274 0.066 Uiso 1 1 calc R U . . .
C25 C -0.0442(5) 0.6908(3) 0.7022(3) 0.0955(19) Uani 1 1 d . . . . .
H7 H -0.0114 0.6759 0.6604 0.143 Uiso 1 1 calc R U . . .
H8 H -0.0244 0.7517 0.7308 0.143 Uiso 1 1 calc R U . . .
H6 H -0.1273 0.6749 0.6812 0.143 Uiso 1 1 calc R U . . .
C24 C -0.0328(4) 0.6756(3) 0.8271(3) 0.0791(14) Uani 1 1 d . . . . .
H9 H -0.1161 0.6700 0.8124 0.119 Uiso 1 1 calc R U . . .
H10 H 0.0011 0.7349 0.8564 0.119 Uiso 1 1 calc R U . . .
H11 H -0.0064 0.6420 0.8585 0.119 Uiso 1 1 calc R U . . .
C12 C 0.1036(3) 0.4718(2) 0.82564(19) 0.0411(8) Uani 1 1 d . . . . .
H12 H 0.1385 0.4969 0.8793 0.049 Uiso 1 1 calc R U . . .
B1 B 0.0494(3) 0.4641(2) 0.62445(19) 0.0276(6) Uani 1 1 d . . . . .
C8 C 0.0560(2) 0.52012(16) 0.42608(15) 0.0255(5) Uani 1 1 d . . . . .
C9 C 0.0523(2) 0.50076(15) 0.49050(15) 0.0222(5) Uani 1 1 d . . . . .
C10 C 0.1537(2) 0.48152(15) 0.53548(15) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.2553(2) 0.50120(17) 0.44941(16) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.3225 0.5012 0.4352 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1606(2) 0.52071(17) 0.40868(16) 0.0284(6) Uani 1 1 d . . . . .
H14 H 0.1634 0.5355 0.3666 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2583(2) 0.44469(17) 0.64221(16) 0.0287(6) Uani 1 1 d . . . . .
H16 H 0.2610 0.4330 0.6866 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3548(2) 0.44196(17) 0.61916(17) 0.0294(6) Uani 1 1 d . . . . .
H15 H 0.4218 0.4278 0.6471 0.035 Uiso 1 1 calc R U . . .
C27 C -0.0527(2) 0.2529(2) 0.6017(2) 0.0388(7) Uani 1 1 d . . . . .
C28 C -0.1372(3) 0.1855(2) 0.5488(2) 0.0535(9) Uani 1 1 d . . . . .
H17 H -0.1180 0.1412 0.5120 0.064 Uiso 1 1 calc R U . . .
C13 C 0.0319(3) 0.3987(2) 0.78781(19) 0.0417(8) Uani 1 1 d . . . . .
H18 H 0.0076 0.3618 0.8095 0.050 Uiso 1 1 calc R U . . .
C30 C -0.2779(3) 0.2455(3) 0.6027(2) 0.0545(10) Uani 1 1 d . . . . .
H19 H -0.3547 0.2416 0.6026 0.065 Uiso 1 1 calc R U . . .
C37 C -0.2525(3) 0.3461(3) 0.7756(3) 0.0612(11) Uani 1 1 d . . . . .
H22 H -0.1828 0.3274 0.7987 0.092 Uiso 1 1 calc R U . . .
H23 H -0.3155 0.2984 0.7508 0.092 Uiso 1 1 calc R U . . .
H21 H -0.2712 0.3906 0.8153 0.092 Uiso 1 1 calc R U . . .
C29 C -0.2476(3) 0.1829(3) 0.5497(3) 0.0604(11) Uani 1 1 d . . . . .
H26 H -0.3041 0.1370 0.5129 0.073 Uiso 1 1 calc R U . . .
C32 C 0.0702(3) 0.2504(2) 0.6024(2) 0.0429(8) Uani 1 1 d . . . . .
H27 H 0.1167 0.3058 0.6394 0.052 Uiso 1 1 calc R U . . .
C33 C 0.0815(3) 0.2390(3) 0.5245(2) 0.0634(11) Uani 1 1 d . . . . .
H28 H 0.0494 0.2832 0.5077 0.095 Uiso 1 1 calc R U . . .
H30 H 0.0402 0.1837 0.4876 0.095 Uiso 1 1 calc R U . . .
H29 H 0.1623 0.2429 0.5281 0.095 Uiso 1 1 calc R U . . .
C34 C 0.1152(3) 0.1826(3) 0.6314(4) 0.0875(18) Uani 1 1 d . . . . .
H33 H 0.1937 0.1799 0.6305 0.131 Uiso 1 1 calc R U . . .
H31 H 0.0671 0.1280 0.5985 0.131 Uiso 1 1 calc R U . . .
H32 H 0.1139 0.1960 0.6837 0.131 Uiso 1 1 calc R U . . .
C16 C 0.3671(4) 0.6738(3) 0.8402(2) 0.0699(13) Uani 1 1 d . . . . .
H34 H 0.4475 0.6838 0.8634 0.084 Uiso 1 1 calc R U . . .
C17 C 0.3158(5) 0.7362(3) 0.8227(3) 0.0862(16) Uani 1 1 d . . . . .
H35 H 0.3606 0.7874 0.8309 0.103 Uiso 1 1 calc R U . . .
C74 C 0.7455(4) 1.0304(3) 0.2244(3) 0.0658(11) Uani 1 1 d . . . . .
H41 H 0.7561 0.9723 0.2003 0.099 Uiso 1 1 calc R U . . .
H52 H 0.8194 1.0676 0.2465 0.099 Uiso 1 1 calc R U . . .
H51 H 0.6942 1.0480 0.1861 0.099 Uiso 1 1 calc R U . . .
C72 C 0.6931(3) 1.0354(2) 0.2878(2) 0.0461(8) Uani 1 1 d . . . . .
H47 H 0.6161 0.9994 0.2635 0.055 Uiso 1 1 calc R U . . .
C68 C 0.6768(3) 1.12477(19) 0.32508(18) 0.0366(7) Uani 1 1 d . . . . .
C63 C 0.5704(2) 1.15057(18) 0.31603(17) 0.0310(6) Uani 1 1 d . . . . .
C48 C 0.4150(2) 1.02959(16) 0.28665(16) 0.0263(6) Uani 1 1 d . . . . .
B2 B 0.4551(3) 1.0072(2) 0.3623(2) 0.0303(7) Uani 1 1 d . . . . .
C38 C 0.4960(2) 0.92260(17) 0.35707(16) 0.0285(6) Uani 1 1 d . . . . .
C47 C 0.5277(2) 0.90439(16) 0.42599(17) 0.0285(6) Uani 1 1 d . . . . .
C41 C 0.5823(3) 0.77331(18) 0.35391(18) 0.0352(7) Uani 1 1 d . . . . .
H42 H 0.6113 0.7226 0.3523 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5519(3) 0.79226(19) 0.28940(18) 0.0364(7) Uani 1 1 d . . . . .
H43 H 0.5605 0.7553 0.2435 0.044 Uiso 1 1 calc R U . . .
C50 C 0.3185(3) 1.02551(18) 0.16976(18) 0.0343(6) Uani 1 1 d . . . . .
H45 H 0.2614 1.0095 0.1214 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4098(2) 1.08579(17) 0.19731(17) 0.0317(6) Uani 1 1 d . . . . .
H44 H 0.4305 1.1198 0.1719 0.038 Uiso 1 1 calc R U . . .
C67 C 0.7723(3) 1.1878(2) 0.3663(2) 0.0480(9) Uani 1 1 d . . . . .
H53 H 0.8461 1.1724 0.3742 0.058 Uiso 1 1 calc R U . . .
C66 C 0.7626(3) 1.2711(2) 0.3957(2) 0.0545(9) Uani 1 1 d . . . . .
H46 H 0.8290 1.3124 0.4247 0.065 Uiso 1 1 calc R U . . .
C65 C 0.6573(3) 1.2946(2) 0.3832(2) 0.0480(8) Uani 1 1 d . . . . .
H57 H 0.6518 1.3527 0.4026 0.058 Uiso 1 1 calc R U . . .
C64 C 0.5576(3) 1.23572(18) 0.34282(17) 0.0345(6) Uani 1 1 d . . . . .
C73 C 0.7644(3) 1.0015(2) 0.3447(3) 0.0652(12) Uani 1 1 d . . . . .
H48 H 0.7315 1.0083 0.3858 0.098 Uiso 1 1 calc R U . . .
H50 H 0.8425 1.0326 0.3661 0.098 Uiso 1 1 calc R U . . .
H49 H 0.7655 0.9416 0.3190 0.098 Uiso 1 1 calc R U . . .
C69 C 0.4437(3) 1.2659(2) 0.32781(19) 0.0411(7) Uani 1 1 d . . . . .
H58 H 0.3822 1.2160 0.3080 0.049 Uiso 1 1 calc R U . . .
C70 C 0.4304(4) 1.3294(2) 0.4005(2) 0.0531(9) Uani 1 1 d . . . . .
H54 H 0.4532 1.3078 0.4420 0.080 Uiso 1 1 calc R U . . .
H55 H 0.3506 1.3375 0.3912 0.080 Uiso 1 1 calc R U . . .
H56 H 0.4789 1.3833 0.4148 0.080 Uiso 1 1 calc R U . . .
C71 C 0.4277(3) 1.3059(2) 0.2672(2) 0.0534(9) Uani 1 1 d . . . . .
H60 H 0.4313 1.2643 0.2197 0.080 Uiso 1 1 calc R U . . .
H61 H 0.4882 1.3544 0.2851 0.080 Uiso 1 1 calc R U . . .
H59 H 0.3533 1.3246 0.2580 0.080 Uiso 1 1 calc R U . . .
C39 C 0.5086(3) 0.86562(19) 0.29142(18) 0.0356(7) Uani 1 1 d . . . . .
H62 H 0.4864 0.8775 0.2459 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5997(2) 0.80475(18) 0.48795(18) 0.0333(6) Uani 1 1 d . . . . .
H64 H 0.6282 0.7537 0.4859 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5858(2) 0.85639(18) 0.55362(17) 0.0309(6) Uani 1 1 d . . . . .
H63 H 0.6020 0.8388 0.5960 0.037 Uiso 1 1 calc R U . . .
C45 C 0.5487(2) 0.93476(17) 0.56199(17) 0.0289(6) Uani 1 1 d . . . . .
C46 C 0.5190(2) 0.95995(16) 0.49648(17) 0.0267(6) Uani 1 1 d . . . . .
C51 C 0.2317(2) 0.92310(18) 0.20947(18) 0.0337(7) Uani 1 1 d . . . . .
C52 C 0.2167(3) 0.84870(19) 0.14657(19) 0.0391(7) Uani 1 1 d . . . . .
C53 C 0.1191(3) 0.7899(2) 0.1251(2) 0.0487(9) Uani 1 1 d . . . . .
H65 H 0.1063 0.7388 0.0828 0.058 Uiso 1 1 calc R U . . .
C54 C 0.0416(3) 0.8042(2) 0.1637(2) 0.0548(10) Uani 1 1 d . . . . .
H66 H -0.0250 0.7636 0.1474 0.066 Uiso 1 1 calc R U . . .
C55 C 0.0596(3) 0.8774(2) 0.2262(2) 0.0505(9) Uani 1 1 d . . . . .
H74 H 0.0062 0.8857 0.2534 0.061 Uiso 1 1 calc R U . . .
C56 C 0.1547(2) 0.9395(2) 0.2504(2) 0.0393(7) Uani 1 1 d . . . . .
C60 C 0.1665(3) 1.0215(2) 0.3154(2) 0.0447(8) Uani 1 1 d . . . . .
H70 H 0.2475 1.0496 0.3329 0.054 Uiso 1 1 calc R U . . .
C62 C 0.1442(5) 1.0100(3) 0.3842(3) 0.0866(16) Uani 1 1 d . . . . .
H68 H 0.1879 0.9682 0.3976 0.130 Uiso 1 1 calc R U . . .
H67 H 0.0627 0.9906 0.3717 0.130 Uiso 1 1 calc R U . . .
H69 H 0.1677 1.0639 0.4274 0.130 Uiso 1 1 calc R U . . .
C61 C 0.0934(5) 1.0802(3) 0.2886(4) 0.0995(19) Uani 1 1 d . . . . .
H71 H 0.1008 1.1320 0.3321 0.149 Uiso 1 1 calc R U . . .
H73 H 0.0135 1.0527 0.2661 0.149 Uiso 1 1 calc R U . . .
H72 H 0.1184 1.0941 0.2503 0.149 Uiso 1 1 calc R U . . .
C57 C 0.2975(3) 0.8287(2) 0.09955(19) 0.0433(8) Uani 1 1 d . . . . .
H75 H 0.3655 0.8744 0.1244 0.052 Uiso 1 1 calc R U . . .
C58 C 0.2409(4) 0.8249(3) 0.0179(2) 0.0654(11) Uani 1 1 d . . . . .
H77 H 0.2137 0.8781 0.0196 0.098 Uiso 1 1 calc R U . . .
H78 H 0.1764 0.7784 -0.0082 0.098 Uiso 1 1 calc R U . . .
H76 H 0.2966 0.8157 -0.0097 0.098 Uiso 1 1 calc R U . . .
C59 C 0.3387(3) 0.7445(2) 0.0961(2) 0.0536(9) Uani 1 1 d . . . . .
H80 H 0.3711 0.7452 0.1480 0.080 Uiso 1 1 calc R U . . .
H81 H 0.3971 0.7365 0.0707 0.080 Uiso 1 1 calc R U . . .
H79 H 0.2741 0.6983 0.0675 0.080 Uiso 1 1 calc R U . . .
C77 C 0.2858(6) 0.2460(4) 1.0181(4) 0.108(2) Uani 1 1 d . . . . .
H82 H 0.2810 0.2262 1.0571 0.130 Uiso 1 1 calc R U . . .
C78 C 0.2548(5) 0.3222(4) 1.0181(4) 0.100(2) Uani 1 1 d . . . . .
H84 H 0.2249 0.3544 1.0562 0.120 Uiso 1 1 calc R U . . .
C79 C 0.2672(5) 0.3526(4) 0.9619(5) 0.110(2) Uani 1 1 d . . . . .
H89 H 0.2500 0.4065 0.9631 0.131 Uiso 1 1 calc R U . . .
C80 C 0.3028(5) 0.3047(4) 0.9081(4) 0.0900(16) Uani 1 1 d . . . . .
F8 F 0.3152(4) 0.3337(3) 0.8529(3) 0.1442(15) Uani 1 1 d . . . . .
C75 C 0.3306(4) 0.2294(3) 0.9051(3) 0.0773(13) Uani 1 1 d . . . . .
F7 F 0.3652(4) 0.1855(2) 0.8464(2) 0.1180(12) Uani 1 1 d . . . . .
C76 C 0.3248(6) 0.1983(4) 0.9589(4) 0.105(2) Uani 1 1 d . . . . .
H88 H 0.3466 0.1452 0.9568 0.125 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
F2 Sb1 F2 180.0 2_677 . ?
F2 Sb1 F1 91.6(2) 2_677 . ?
F2 Sb1 F1 88.4(2) . . ?
F2 Sb1 F1 88.4(2) 2_677 2_677 ?
F2 Sb1 F1 91.6(2) . 2_677 ?
F1 Sb1 F1 180.0 . 2_677 ?
F2 Sb1 F3 89.52(13) 2_677 2_677 ?
F2 Sb1 F3 90.48(13) . 2_677 ?
F1 Sb1 F3 88.76(12) . 2_677 ?
F1 Sb1 F3 91.24(12) 2_677 2_677 ?
F2 Sb1 F3 90.48(13) 2_677 . ?
F2 Sb1 F3 89.52(13) . . ?
F1 Sb1 F3 91.23(12) . . ?
F1 Sb1 F3 88.77(12) 2_677 . ?
F3 Sb1 F3 180.00(7) 2_677 . ?
F5 Sb2 F5 180.0 2_567 . ?
F5 Sb2 F4 89.93(11) 2_567 . ?
F5 Sb2 F4 90.07(11) . . ?
F5 Sb2 F4 90.07(11) 2_567 2_567 ?
F5 Sb2 F4 89.93(11) . 2_567 ?
F4 Sb2 F4 180.0 . 2_567 ?
F5 Sb2 F6 90.35(10) 2_567 2_567 ?
F5 Sb2 F6 89.65(10) . 2_567 ?
F4 Sb2 F6 89.65(10) . 2_567 ?
F4 Sb2 F6 90.35(10) 2_567 2_567 ?
F5 Sb2 F6 89.65(10) 2_567 . ?
F5 Sb2 F6 90.35(10) . . ?
F4 Sb2 F6 90.35(10) . . ?
F4 Sb2 F6 89.65(10) 2_567 . ?
F6 Sb2 F6 180.0 2_567 . ?
C11 N1 C12 109.8(3) . . ?
C11 N1 C14 125.7(2) . . ?
C12 N1 C14 124.5(3) . . ?
C11 N2 C13 109.6(3) . . ?
C11 N2 C26 127.9(2) . . ?
C13 N2 C26 122.4(2) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 C10 119.7(2) . . ?
C6 C5 C10 120.1(2) . . ?
C2 C1 C10 118.8(2) . . ?
C2 C1 B1 123.1(2) . . ?
C10 C1 B1 118.1(2) . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C48 N3 C49 110.4(2) . . ?
C48 N3 C63 129.0(2) . . ?
C49 N3 C63 120.6(2) . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 C47 120.2(3) . . ?
C43 C42 C47 119.7(3) . . ?
C48 N4 C50 110.5(2) . . ?
C48 N4 C51 130.1(2) . . ?
C50 N4 C51 119.4(2) . . ?
C20 C22 H37 109.5 . . ?
C20 C22 H38 109.5 . . ?
H37 C22 H38 109.5 . . ?
C20 C22 H36 109.5 . . ?
H37 C22 H36 109.5 . . ?
H38 C22 H36 109.5 . . ?
C15 C20 C22 109.9(4) . . ?
C15 C20 C21 113.1(4) . . ?
C22 C20 C21 109.3(3) . . ?
C15 C20 H3 108.1 . . ?
C22 C20 H3 108.1 . . ?
C21 C20 H3 108.1 . . ?
C14 C15 C16 115.4(4) . . ?
C14 C15 C20 124.0(3) . . ?
C16 C15 C20 120.4(4) . . ?
C19 C14 C15 123.6(3) . . ?
C19 C14 N1 118.0(3) . . ?
C15 C14 N1 118.4(3) . . ?
N2 C11 N1 105.8(2) . . ?
N2 C11 B1 128.6(3) . . ?
N1 C11 B1 125.6(2) . . ?
C27 C26 C31 122.7(3) . . ?
C27 C26 N2 120.0(2) . . ?
C31 C26 N2 117.3(3) . . ?
C30 C31 C26 116.7(3) . . ?
C30 C31 C35 119.5(3) . . ?
C26 C31 C35 123.7(3) . . ?
C31 C35 C36 112.7(3) . . ?
C31 C35 C37 110.5(3) . . ?
C36 C35 C37 108.3(3) . . ?
C31 C35 H20 108.4 . . ?
C36 C35 H20 108.4 . . ?
C37 C35 H20 108.4 . . ?
C35 C36 H24 109.5 . . ?
C35 C36 H1 109.5 . . ?
H24 C36 H1 109.5 . . ?
C35 C36 H25 109.5 . . ?
H24 C36 H25 109.5 . . ?
H1 C36 H25 109.5 . . ?
C20 C21 H2 109.5 . . ?
C20 C21 H39 109.5 . . ?
H2 C21 H39 109.5 . . ?
C20 C21 H40 109.5 . . ?
H2 C21 H40 109.5 . . ?
H39 C21 H40 109.5 . . ?
C14 C19 C18 116.9(4) . . ?
C14 C19 C23 123.5(3) . . ?
C18 C19 C23 119.3(4) . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H83 119.2 . . ?
C19 C18 H83 119.2 . . ?
C19 C23 C25 114.1(4) . . ?
C19 C23 C24 109.6(3) . . ?
C25 C23 C24 110.8(4) . . ?
C19 C23 H5 107.3 . . ?
C25 C23 H5 107.3 . . ?
C24 C23 H5 107.3 . . ?
C23 C25 H7 109.5 . . ?
C23 C25 H8 109.5 . . ?
H7 C25 H8 109.5 . . ?
C23 C25 H6 109.5 . . ?
H7 C25 H6 109.5 . . ?
H8 C25 H6 109.5 . . ?
C23 C24 H9 109.5 . . ?
C23 C24 H10 109.5 . . ?
H9 C24 H10 109.5 . . ?
C23 C24 H11 109.5 . . ?
H9 C24 H11 109.5 . . ?
H10 C24 H11 109.5 . . ?
C13 C12 N1 107.5(3) . . ?
C13 C12 H12 126.3 . . ?
N1 C12 H12 126.3 . . ?
C8 B1 C1 118.3(2) 2_566 . ?
C8 B1 C11 122.4(2) 2_566 . ?
C1 B1 C11 119.2(2) . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 B1 120.3(2) . 2_566 ?
C7 C8 B1 120.8(2) . 2_566 ?
C8 C9 C10 118.8(2) . . ?
C8 C9 C9 120.3(3) . 2_566 ?
C10 C9 C9 120.9(3) . 2_566 ?
C1 C10 C5 118.5(2) . . ?
C1 C10 C9 122.0(2) . . ?
C5 C10 C9 119.4(2) . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H13 120.1 . . ?
C5 C6 H13 120.1 . . ?
C6 C7 C8 122.8(3) . . ?
C6 C7 H14 118.6 . . ?
C8 C7 H14 118.6 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H16 118.9 . . ?
C1 C2 H16 118.9 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H15 120.2 . . ?
C2 C3 H15 120.2 . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C32 123.4(3) . . ?
C28 C27 C32 118.9(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H17 119.7 . . ?
C27 C28 H17 119.7 . . ?
C12 C13 N2 107.3(3) . . ?
C12 C13 H18 126.3 . . ?
N2 C13 H18 126.3 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H19 119.4 . . ?
C31 C30 H19 119.4 . . ?
C35 C37 H22 109.5 . . ?
C35 C37 H23 109.5 . . ?
H22 C37 H23 109.5 . . ?
C35 C37 H21 109.5 . . ?
H22 C37 H21 109.5 . . ?
H23 C37 H21 109.5 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H26 119.4 . . ?
C30 C29 H26 119.4 . . ?
C34 C32 C27 109.5(3) . . ?
C34 C32 C33 112.6(4) . . ?
C27 C32 C33 111.6(3) . . ?
C34 C32 H27 107.7 . . ?
C27 C32 H27 107.7 . . ?
C33 C32 H27 107.7 . . ?
C32 C33 H28 109.5 . . ?
C32 C33 H30 109.5 . . ?
H28 C33 H30 109.5 . . ?
C32 C33 H29 109.5 . . ?
H28 C33 H29 109.5 . . ?
H30 C33 H29 109.5 . . ?
C32 C34 H33 109.5 . . ?
C32 C34 H31 109.5 . . ?
H33 C34 H31 109.5 . . ?
C32 C34 H32 109.5 . . ?
H33 C34 H32 109.5 . . ?
H31 C34 H32 109.5 . . ?
C17 C16 C15 122.3(4) . . ?
C17 C16 H34 118.8 . . ?
C15 C16 H34 118.8 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H35 120.1 . . ?
C18 C17 H35 120.1 . . ?
C72 C74 H41 109.5 . . ?
C72 C74 H52 109.5 . . ?
H41 C74 H52 109.5 . . ?
C72 C74 H51 109.5 . . ?
H41 C74 H51 109.5 . . ?
H52 C74 H51 109.5 . . ?
C68 C72 C73 112.4(3) . . ?
C68 C72 C74 109.5(3) . . ?
C73 C72 C74 111.2(3) . . ?
C68 C72 H47 107.8 . . ?
C73 C72 H47 107.8 . . ?
C74 C72 H47 107.8 . . ?
C63 C68 C67 116.7(3) . . ?
C63 C68 C72 123.7(3) . . ?
C67 C68 C72 119.4(3) . . ?
C68 C63 C64 122.7(3) . . ?
C68 C63 N3 119.4(3) . . ?
C64 C63 N3 117.4(3) . . ?
N4 C48 N3 104.6(2) . . ?
N4 C48 B2 127.3(2) . . ?
N3 C48 B2 128.1(2) . . ?
C45 B2 C38 118.5(3) 2_676 . ?
C45 B2 C48 122.2(3) 2_676 . ?
C38 B2 C48 119.3(3) . . ?
C39 C38 C47 119.0(3) . . ?
C39 C38 B2 123.9(3) . . ?
C47 C38 B2 117.1(3) . . ?
C46 C47 C42 119.8(3) . . ?
C46 C47 C38 122.8(2) . . ?
C42 C47 C38 117.4(3) . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H42 119.4 . . ?
C42 C41 H42 119.4 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H43 120.3 . . ?
C39 C40 H43 120.3 . . ?
C49 C50 N4 107.4(3) . . ?
C49 C50 H45 126.3 . . ?
N4 C50 H45 126.3 . . ?
C50 C49 N3 107.0(2) . . ?
C50 C49 H44 126.5 . . ?
N3 C49 H44 126.5 . . ?
C66 C67 C68 121.9(3) . . ?
C66 C67 H53 119.0 . . ?
C68 C67 H53 119.0 . . ?
C65 C66 C67 119.9(3) . . ?
C65 C66 H46 120.1 . . ?
C67 C66 H46 120.1 . . ?
C66 C65 C64 121.8(3) . . ?
C66 C65 H57 119.1 . . ?
C64 C65 H57 119.1 . . ?
C65 C64 C63 116.8(3) . . ?
C65 C64 C69 119.4(3) . . ?
C63 C64 C69 123.7(3) . . ?
C72 C73 H48 109.5 . . ?
C72 C73 H50 109.5 . . ?
H48 C73 H50 109.5 . . ?
C72 C73 H49 109.5 . . ?
H48 C73 H49 109.5 . . ?
H50 C73 H49 109.5 . . ?
C64 C69 C71 110.8(3) . . ?
C64 C69 C70 112.1(3) . . ?
C71 C69 C70 109.3(3) . . ?
C64 C69 H58 108.2 . . ?
C71 C69 H58 108.2 . . ?
C70 C69 H58 108.2 . . ?
C69 C70 H54 109.5 . . ?
C69 C70 H55 109.5 . . ?
H54 C70 H55 109.5 . . ?
C69 C70 H56 109.5 . . ?
H54 C70 H56 109.5 . . ?
H55 C70 H56 109.5 . . ?
C69 C71 H60 109.5 . . ?
C69 C71 H61 109.5 . . ?
H60 C71 H61 109.5 . . ?
C69 C71 H59 109.5 . . ?
H60 C71 H59 109.5 . . ?
H61 C71 H59 109.5 . . ?
C40 C39 C38 122.7(3) . . ?
C40 C39 H62 118.6 . . ?
C38 C39 H62 118.6 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H64 120.1 . . ?
C42 C43 H64 120.1 . . ?
C43 C44 C45 123.3(3) . . ?
C43 C44 H63 118.3 . . ?
C45 C44 H63 118.3 . . ?
C44 C45 C46 118.4(3) . . ?
C44 C45 B2 121.2(3) . 2_676 ?
C46 C45 B2 120.4(2) . 2_676 ?
C47 C46 C46 121.6(3) . 2_676 ?
C47 C46 C45 118.8(2) . . ?
C46 C46 C45 119.6(3) 2_676 . ?
C56 C51 C52 123.0(3) . . ?
C56 C51 N4 119.0(3) . . ?
C52 C51 N4 117.2(3) . . ?
C53 C52 C51 117.0(3) . . ?
C53 C52 C57 118.1(3) . . ?
C51 C52 C57 124.9(3) . . ?
C54 C53 C52 121.4(3) . . ?
C54 C53 H65 119.3 . . ?
C52 C53 H65 119.3 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H66 119.9 . . ?
C55 C54 H66 119.9 . . ?
C54 C55 C56 121.4(3) . . ?
C54 C55 H74 119.3 . . ?
C56 C55 H74 119.3 . . ?
C51 C56 C55 116.8(3) . . ?
C51 C56 C60 123.4(3) . . ?
C55 C56 C60 119.7(3) . . ?
C61 C60 C56 111.2(3) . . ?
C61 C60 C62 111.3(4) . . ?
C56 C60 C62 113.7(3) . . ?
C61 C60 H70 106.7 . . ?
C56 C60 H70 106.7 . . ?
C62 C60 H70 106.7 . . ?
C60 C62 H68 109.5 . . ?
C60 C62 H67 109.5 . . ?
H68 C62 H67 109.5 . . ?
C60 C62 H69 109.5 . . ?
H68 C62 H69 109.5 . . ?
H67 C62 H69 109.5 . . ?
C60 C61 H71 109.5 . . ?
C60 C61 H73 109.5 . . ?
H71 C61 H73 109.5 . . ?
C60 C61 H72 109.5 . . ?
H71 C61 H72 109.5 . . ?
H73 C61 H72 109.5 . . ?
C52 C57 C58 111.5(3) . . ?
C52 C57 C59 111.3(3) . . ?
C58 C57 C59 108.9(3) . . ?
C52 C57 H75 108.3 . . ?
C58 C57 H75 108.3 . . ?
C59 C57 H75 108.3 . . ?
C57 C58 H77 109.5 . . ?
C57 C58 H78 109.5 . . ?
H77 C58 H78 109.5 . . ?
C57 C58 H76 109.5 . . ?
H77 C58 H76 109.5 . . ?
H78 C58 H76 109.5 . . ?
C57 C59 H80 109.5 . . ?
C57 C59 H81 109.5 . . ?
H80 C59 H81 109.5 . . ?
C57 C59 H79 109.5 . . ?
H80 C59 H79 109.5 . . ?
H81 C59 H79 109.5 . . ?
C78 C77 C76 118.4(6) . . ?
C78 C77 H82 120.8 . . ?
C76 C77 H82 120.8 . . ?
C77 C78 C79 120.3(6) . . ?
C77 C78 H84 119.9 . . ?
C79 C78 H84 119.9 . . ?
C80 C79 C78 118.2(6) . . ?
C80 C79 H89 120.9 . . ?
C78 C79 H89 120.9 . . ?
C79 C80 C75 123.0(7) . . ?
C79 C80 F8 118.8(6) . . ?
C75 C80 F8 118.2(6) . . ?
C80 C75 F7 117.5(6) . . ?
C80 C75 C76 121.5(6) . . ?
F7 C75 C76 121.0(5) . . ?
C75 C76 C77 118.5(6) . . ?
C75 C76 H88 120.7 . . ?
C77 C76 H88 120.7 . . ?
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
Sb1 F2 1.828(3) 2_677 ?
Sb1 F2 1.828(3) . ?
Sb1 F1 1.840(3) . ?
Sb1 F1 1.840(3) 2_677 ?
Sb1 F3 1.872(2) 2_677 ?
Sb1 F3 1.872(2) . ?
Sb2 F5 1.861(2) 2_567 ?
Sb2 F5 1.861(2) . ?
Sb2 F4 1.867(2) . ?
Sb2 F4 1.867(2) 2_567 ?
Sb2 F6 1.8699(19) 2_567 ?
Sb2 F6 1.8699(19) . ?
N1 C11 1.356(4) . ?
N1 C12 1.376(4) . ?
N1 C14 1.461(4) . ?
N2 C11 1.355(3) . ?
N2 C13 1.381(4) . ?
N2 C26 1.448(4) . ?
C5 C4 1.405(4) . ?
C5 C6 1.417(4) . ?
C5 C10 1.430(3) . ?
C1 C2 1.397(4) . ?
C1 C10 1.426(4) . ?
C1 B1 1.522(4) . ?
C4 C3 1.367(4) . ?
C4 H4 0.9500 . ?
N3 C48 1.364(3) . ?
N3 C49 1.378(4) . ?
N3 C63 1.450(3) . ?
C42 C41 1.403(4) . ?
C42 C43 1.421(4) . ?
C42 C47 1.436(4) . ?
N4 C48 1.356(4) . ?
N4 C50 1.376(4) . ?
N4 C51 1.463(3) . ?
C22 C20 1.529(5) . ?
C22 H37 0.9800 . ?
C22 H38 0.9800 . ?
C22 H36 0.9800 . ?
C20 C15 1.510(6) . ?
C20 C21 1.535(5) . ?
C20 H3 1.0000 . ?
C15 C14 1.397(5) . ?
C15 C16 1.416(6) . ?
C14 C19 1.392(5) . ?
C11 B1 1.588(4) . ?
C26 C27 1.391(5) . ?
C26 C31 1.414(4) . ?
C31 C30 1.392(5) . ?
C31 C35 1.517(5) . ?
C35 C36 1.534(5) . ?
C35 C37 1.537(5) . ?
C35 H20 1.0000 . ?
C36 H24 0.9800 . ?
C36 H1 0.9800 . ?
C36 H25 0.9800 . ?
C21 H2 0.9800 . ?
C21 H39 0.9800 . ?
C21 H40 0.9800 . ?
C19 C18 1.396(5) . ?
C19 C23 1.510(5) . ?
C18 C17 1.367(7) . ?
C18 H83 0.9500 . ?
C23 C25 1.522(5) . ?
C23 C24 1.537(6) . ?
C23 H5 1.0000 . ?
C25 H7 0.9800 . ?
C25 H8 0.9800 . ?
C25 H6 0.9800 . ?
C24 H9 0.9800 . ?
C24 H10 0.9800 . ?
C24 H11 0.9800 . ?
C12 C13 1.337(5) . ?
C12 H12 0.9500 . ?
B1 C8 1.500(4) 2_566 ?
C8 C9 1.422(4) . ?
C8 C7 1.430(4) . ?
C8 B1 1.500(4) 2_566 ?
C9 C10 1.442(3) . ?
C9 C9 1.448(5) 2_566 ?
C6 C7 1.348(4) . ?
C6 H13 0.9500 . ?
C7 H14 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H16 0.9500 . ?
C3 H15 0.9500 . ?
C27 C28 1.398(5) . ?
C27 C32 1.522(4) . ?
C28 C29 1.371(5) . ?
C28 H17 0.9500 . ?
C13 H18 0.9500 . ?
C30 C29 1.374(6) . ?
C30 H19 0.9500 . ?
C37 H22 0.9800 . ?
C37 H23 0.9800 . ?
C37 H21 0.9800 . ?
C29 H26 0.9500 . ?
C32 C34 1.518(5) . ?
C32 C33 1.525(5) . ?
C32 H27 1.0000 . ?
C33 H28 0.9800 . ?
C33 H30 0.9800 . ?
C33 H29 0.9800 . ?
C34 H33 0.9800 . ?
C34 H31 0.9800 . ?
C34 H32 0.9800 . ?
C16 C17 1.361(7) . ?
C16 H34 0.9500 . ?
C17 H35 0.9500 . ?
C74 C72 1.539(5) . ?
C74 H41 0.9800 . ?
C74 H52 0.9800 . ?
C74 H51 0.9800 . ?
C72 C68 1.507(4) . ?
C72 C73 1.515(5) . ?
C72 H47 1.0000 . ?
C68 C63 1.395(4) . ?
C68 C67 1.397(4) . ?
C63 C64 1.406(4) . ?
C48 B2 1.607(4) . ?
B2 C45 1.501(5) 2_676 ?
B2 C38 1.536(4) . ?
C38 C39 1.387(4) . ?
C38 C47 1.441(4) . ?
C47 C46 1.430(4) . ?
C41 C40 1.367(4) . ?
C41 H42 0.9500 . ?
C40 C39 1.382(4) . ?
C40 H43 0.9500 . ?
C50 C49 1.338(4) . ?
C50 H45 0.9500 . ?
C49 H44 0.9500 . ?
C67 C66 1.371(5) . ?
C67 H53 0.9500 . ?
C66 C65 1.366(5) . ?
C66 H46 0.9500 . ?
C65 C64 1.395(4) . ?
C65 H57 0.9500 . ?
C64 C69 1.512(4) . ?
C73 H48 0.9800 . ?
C73 H50 0.9800 . ?
C73 H49 0.9800 . ?
C69 C71 1.533(5) . ?
C69 C70 1.535(5) . ?
C69 H58 1.0000 . ?
C70 H54 0.9800 . ?
C70 H55 0.9800 . ?
C70 H56 0.9800 . ?
C71 H60 0.9800 . ?
C71 H61 0.9800 . ?
C71 H59 0.9800 . ?
C39 H62 0.9500 . ?
C43 C44 1.360(4) . ?
C43 H64 0.9500 . ?
C44 C45 1.411(4) . ?
C44 H63 0.9500 . ?
C45 C46 1.447(4) . ?
C45 B2 1.501(5) 2_676 ?
C46 C46 1.446(5) 2_676 ?
C51 C56 1.394(4) . ?
C51 C52 1.403(5) . ?
C52 C53 1.395(4) . ?
C52 C57 1.523(5) . ?
C53 C54 1.367(5) . ?
C53 H65 0.9500 . ?
C54 C55 1.382(5) . ?
C54 H66 0.9500 . ?
C55 C56 1.396(4) . ?
C55 H74 0.9500 . ?
C56 C60 1.513(5) . ?
C60 C61 1.511(5) . ?
C60 C62 1.523(6) . ?
C60 H70 1.0000 . ?
C62 H68 0.9800 . ?
C62 H67 0.9800 . ?
C62 H69 0.9800 . ?
C61 H71 0.9800 . ?
C61 H73 0.9800 . ?
C61 H72 0.9800 . ?
C57 C58 1.535(5) . ?
C57 C59 1.537(5) . ?
C57 H75 1.0000 . ?
C58 H77 0.9800 . ?
C58 H78 0.9800 . ?
C58 H76 0.9800 . ?
C59 H80 0.9800 . ?
C59 H81 0.9800 . ?
C59 H79 0.9800 . ?
C77 C78 1.376(9) . ?
C77 C76 1.405(8) . ?
C77 H82 0.9500 . ?
C78 C79 1.408(9) . ?
C78 H84 0.9500 . ?
C79 C80 1.306(8) . ?
C79 H89 0.9500 . ?
C80 C75 1.336(7) . ?
C80 F8 1.373(7) . ?
C75 F7 1.345(6) . ?
C75 C76 1.349(7) . ?
C76 H88 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 F4 0.95 2.25 3.136(4) 154.5 2_567
C13 H18 F6 0.95 2.28 2.940(4) 125.8 .
C49 H44 F1 0.95 2.33 3.104(4) 137.9 2_676
C76 H88 F3 0.95 2.61 3.413(7) 143.1 1_545
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
C6 C5 C4 C3 178.3(3) . . . . ?
C10 C5 C4 C3 -1.5(4) . . . . ?
C22 C20 C15 C14 -100.7(4) . . . . ?
C21 C20 C15 C14 136.8(4) . . . . ?
C22 C20 C15 C16 74.6(4) . . . . ?
C21 C20 C15 C16 -47.9(5) . . . . ?
C16 C15 C14 C19 -4.1(5) . . . . ?
C20 C15 C14 C19 171.4(3) . . . . ?
C16 C15 C14 N1 178.9(3) . . . . ?
C20 C15 C14 N1 -5.6(5) . . . . ?
C11 N1 C14 C19 65.2(4) . . . . ?
C12 N1 C14 C19 -111.4(3) . . . . ?
C11 N1 C14 C15 -117.6(3) . . . . ?
C12 N1 C14 C15 65.8(4) . . . . ?
C13 N2 C11 N1 -1.0(3) . . . . ?
C26 N2 C11 N1 175.4(3) . . . . ?
C13 N2 C11 B1 176.5(3) . . . . ?
C26 N2 C11 B1 -7.1(5) . . . . ?
C12 N1 C11 N2 0.2(3) . . . . ?
C14 N1 C11 N2 -176.9(3) . . . . ?
C12 N1 C11 B1 -177.5(3) . . . . ?
C14 N1 C11 B1 5.5(4) . . . . ?
C11 N2 C26 C27 73.1(4) . . . . ?
C13 N2 C26 C27 -110.9(3) . . . . ?
C11 N2 C26 C31 -110.5(3) . . . . ?
C13 N2 C26 C31 65.4(4) . . . . ?
C27 C26 C31 C30 -1.6(5) . . . . ?
N2 C26 C31 C30 -177.8(3) . . . . ?
C27 C26 C31 C35 175.8(3) . . . . ?
N2 C26 C31 C35 -0.5(4) . . . . ?
C30 C31 C35 C36 -48.8(4) . . . . ?
C26 C31 C35 C36 133.9(3) . . . . ?
C30 C31 C35 C37 72.6(4) . . . . ?
C26 C31 C35 C37 -104.7(4) . . . . ?
C15 C14 C19 C18 5.1(5) . . . . ?
N1 C14 C19 C18 -177.9(3) . . . . ?
C15 C14 C19 C23 -168.3(3) . . . . ?
N1 C14 C19 C23 8.7(5) . . . . ?
C14 C19 C18 C17 -1.4(6) . . . . ?
C23 C19 C18 C17 172.2(4) . . . . ?
C14 C19 C23 C25 -147.1(4) . . . . ?
C18 C19 C23 C25 39.7(5) . . . . ?
C14 C19 C23 C24 88.0(4) . . . . ?
C18 C19 C23 C24 -85.2(4) . . . . ?
C11 N1 C12 C13 0.8(4) . . . . ?
C14 N1 C12 C13 177.9(3) . . . . ?
C2 C1 B1 C8 -175.7(3) . . . 2_566 ?
C10 C1 B1 C8 1.8(4) . . . 2_566 ?
C2 C1 B1 C11 7.0(4) . . . . ?
C10 C1 B1 C11 -175.5(2) . . . . ?
N2 C11 B1 C8 68.1(4) . . . 2_566 ?
N1 C11 B1 C8 -114.8(3) . . . 2_566 ?
N2 C11 B1 C1 -114.7(3) . . . . ?
N1 C11 B1 C1 62.4(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
B1 C8 C9 C10 176.7(2) 2_566 . . . ?
C7 C8 C9 C9 -179.7(3) . . . 2_566 ?
B1 C8 C9 C9 -2.3(4) 2_566 . . 2_566 ?
C2 C1 C10 C5 -1.7(4) . . . . ?
B1 C1 C10 C5 -179.3(2) . . . . ?
C2 C1 C10 C9 179.0(2) . . . . ?
B1 C1 C10 C9 1.5(4) . . . . ?
C4 C5 C10 C1 2.4(4) . . . . ?
C6 C5 C10 C1 -177.4(2) . . . . ?
C4 C5 C10 C9 -178.3(2) . . . . ?
C6 C5 C10 C9 1.9(4) . . . . ?
C8 C9 C10 C1 178.0(2) . . . . ?
C9 C9 C10 C1 -3.0(4) 2_566 . . . ?
C8 C9 C10 C5 -1.2(4) . . . . ?
C9 C9 C10 C5 177.8(3) 2_566 . . . ?
C4 C5 C6 C7 179.6(3) . . . . ?
C10 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 -1.4(4) . . . . ?
C9 C8 C7 C6 2.1(4) . . . . ?
B1 C8 C7 C6 -175.3(3) 2_566 . . . ?
C10 C1 C2 C3 0.1(4) . . . . ?
B1 C1 C2 C3 177.5(3) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C31 C26 C27 C28 2.1(5) . . . . ?
N2 C26 C27 C28 178.2(3) . . . . ?
C31 C26 C27 C32 -174.4(3) . . . . ?
N2 C26 C27 C32 1.7(4) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C32 C27 C28 C29 175.7(3) . . . . ?
N1 C12 C13 N2 -1.4(4) . . . . ?
C11 N2 C13 C12 1.5(4) . . . . ?
C26 N2 C13 C12 -175.1(3) . . . . ?
C26 C31 C30 C29 -0.1(5) . . . . ?
C35 C31 C30 C29 -177.5(3) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C31 C30 C29 C28 1.2(6) . . . . ?
C26 C27 C32 C34 107.0(4) . . . . ?
C28 C27 C32 C34 -69.4(5) . . . . ?
C26 C27 C32 C33 -127.7(3) . . . . ?
C28 C27 C32 C33 55.9(4) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C20 C15 C16 C17 -176.2(4) . . . . ?
C15 C16 C17 C18 3.9(7) . . . . ?
C19 C18 C17 C16 -2.9(7) . . . . ?
C73 C72 C68 C63 -126.8(3) . . . . ?
C74 C72 C68 C63 109.0(4) . . . . ?
C73 C72 C68 C67 58.6(4) . . . . ?
C74 C72 C68 C67 -65.7(4) . . . . ?
C67 C68 C63 C64 3.4(5) . . . . ?
C72 C68 C63 C64 -171.3(3) . . . . ?
C67 C68 C63 N3 175.8(3) . . . . ?
C72 C68 C63 N3 1.1(5) . . . . ?
C48 N3 C63 C68 76.4(4) . . . . ?
C49 N3 C63 C68 -104.2(3) . . . . ?
C48 N3 C63 C64 -110.8(3) . . . . ?
C49 N3 C63 C64 68.6(4) . . . . ?
C50 N4 C48 N3 0.1(3) . . . . ?
C51 N4 C48 N3 -178.4(3) . . . . ?
C50 N4 C48 B2 -177.7(3) . . . . ?
C51 N4 C48 B2 3.8(5) . . . . ?
C49 N3 C48 N4 -0.9(3) . . . . ?
C63 N3 C48 N4 178.5(3) . . . . ?
C49 N3 C48 B2 176.8(3) . . . . ?
C63 N3 C48 B2 -3.7(5) . . . . ?
N4 C48 B2 C45 -111.7(3) . . . 2_676 ?
N3 C48 B2 C45 71.0(4) . . . 2_676 ?
N4 C48 B2 C38 66.7(4) . . . . ?
N3 C48 B2 C38 -110.5(3) . . . . ?
C45 B2 C38 C39 -176.7(3) 2_676 . . . ?
C48 B2 C38 C39 4.8(4) . . . . ?
C45 B2 C38 C47 0.3(4) 2_676 . . . ?
C48 B2 C38 C47 -178.1(2) . . . . ?
C41 C42 C47 C46 -178.8(2) . . . . ?
C43 C42 C47 C46 3.4(4) . . . . ?
C41 C42 C47 C38 0.3(4) . . . . ?
C43 C42 C47 C38 -177.5(2) . . . . ?
C39 C38 C47 C46 179.2(3) . . . . ?
B2 C38 C47 C46 2.0(4) . . . . ?
C39 C38 C47 C42 0.2(4) . . . . ?
B2 C38 C47 C42 -177.0(2) . . . . ?
C43 C42 C41 C40 177.8(3) . . . . ?
C47 C42 C41 C40 -0.1(4) . . . . ?
C42 C41 C40 C39 -0.7(5) . . . . ?
C48 N4 C50 C49 0.8(3) . . . . ?
C51 N4 C50 C49 179.5(3) . . . . ?
N4 C50 C49 N3 -1.4(3) . . . . ?
C48 N3 C49 C50 1.5(3) . . . . ?
C63 N3 C49 C50 -178.1(3) . . . . ?
C63 C68 C67 C66 -0.8(5) . . . . ?
C72 C68 C67 C66 174.2(4) . . . . ?
C68 C67 C66 C65 -1.7(6) . . . . ?
C67 C66 C65 C64 1.9(6) . . . . ?
C66 C65 C64 C63 0.6(5) . . . . ?
C66 C65 C64 C69 -177.3(3) . . . . ?
C68 C63 C64 C65 -3.3(5) . . . . ?
N3 C63 C64 C65 -175.9(3) . . . . ?
C68 C63 C64 C69 174.5(3) . . . . ?
N3 C63 C64 C69 1.9(4) . . . . ?
C65 C64 C69 C71 72.8(4) . . . . ?
C63 C64 C69 C71 -104.9(4) . . . . ?
C65 C64 C69 C70 -49.5(4) . . . . ?
C63 C64 C69 C70 132.7(3) . . . . ?
C41 C40 C39 C38 1.2(5) . . . . ?
C47 C38 C39 C40 -0.9(4) . . . . ?
B2 C38 C39 C40 176.0(3) . . . . ?
C41 C42 C43 C44 -178.2(3) . . . . ?
C47 C42 C43 C44 -0.3(4) . . . . ?
C42 C43 C44 C45 -2.8(4) . . . . ?
C43 C44 C45 C46 2.8(4) . . . . ?
C43 C44 C45 B2 -174.4(3) . . . 2_676 ?
C42 C47 C46 C46 176.8(3) . . . 2_676 ?
C38 C47 C46 C46 -2.2(5) . . . 2_676 ?
C42 C47 C46 C45 -3.4(4) . . . . ?
C38 C47 C46 C45 177.6(2) . . . . ?
C44 C45 C46 C47 0.4(4) . . . . ?
B2 C45 C46 C47 177.7(2) 2_676 . . . ?
C44 C45 C46 C46 -179.8(3) . . . 2_676 ?
B2 C45 C46 C46 -2.5(4) 2_676 . . 2_676 ?
C48 N4 C51 C56 68.6(4) . . . . ?
C50 N4 C51 C56 -109.8(3) . . . . ?
C48 N4 C51 C52 -120.8(3) . . . . ?
C50 N4 C51 C52 60.7(4) . . . . ?
C56 C51 C52 C53 0.4(5) . . . . ?
N4 C51 C52 C53 -169.8(3) . . . . ?
C56 C51 C52 C57 179.1(3) . . . . ?
N4 C51 C52 C57 9.0(4) . . . . ?
C51 C52 C53 C54 0.1(5) . . . . ?
C57 C52 C53 C54 -178.8(3) . . . . ?
C52 C53 C54 C55 -1.2(6) . . . . ?
C53 C54 C55 C56 1.9(6) . . . . ?
C52 C51 C56 C55 0.3(5) . . . . ?
N4 C51 C56 C55 170.3(3) . . . . ?
C52 C51 C56 C60 -176.4(3) . . . . ?
N4 C51 C56 C60 -6.4(4) . . . . ?
C54 C55 C56 C51 -1.4(5) . . . . ?
C54 C55 C56 C60 175.3(3) . . . . ?
C51 C56 C60 C61 97.4(4) . . . . ?
C55 C56 C60 C61 -79.2(5) . . . . ?
C51 C56 C60 C62 -136.1(4) . . . . ?
C55 C56 C60 C62 47.3(5) . . . . ?
C53 C52 C57 C58 65.2(4) . . . . ?
C51 C52 C57 C58 -113.5(4) . . . . ?
C53 C52 C57 C59 -56.6(4) . . . . ?
C51 C52 C57 C59 124.7(3) . . . . ?
C76 C77 C78 C79 -2.8(10) . . . . ?
C77 C78 C79 C80 3.5(9) . . . . ?
C78 C79 C80 C75 -1.7(9) . . . . ?
C78 C79 C80 F8 180.0(5) . . . . ?
C79 C80 C75 F7 179.3(5) . . . . ?
F8 C80 C75 F7 -2.3(8) . . . . ?
C79 C80 C75 C76 -0.9(10) . . . . ?
F8 C80 C75 C76 177.5(6) . . . . ?
C80 C75 C76 C77 1.6(10) . . . . ?
F7 C75 C76 C77 -178.6(6) . . . . ?
C78 C77 C76 C75 0.3(10) . . . . ?
