#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:55:10 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181698 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038206.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_7038206
loop_
_publ_author_name
'Yusuf, Mayyadah'
'Liu, Kanglei'
'Guo, Fang'
'Lalancette, Roger A.'
'Jäkle, Frieder'
_publ_section_title
;
 Luminescent organoboron ladder compounds via directed electrophilic
 aromatic C-H borylation.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4580
_journal_page_last               4587
_journal_paper_doi               10.1039/c5dt05077d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C61 H42 B2 F20 N2'
_chemical_formula_sum            'C61 H42 B2 F20 N2'
_chemical_formula_weight         1204.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-11 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.414(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8626(6)
_cell_length_b                   9.9345(3)
_cell_length_c                   30.455(1)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.22
_cell_measurement_theta_min      2.97
_cell_volume                     5278.1(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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            22253
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.488
_diffrn_reflns_theta_min         2.971
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, acetonitrile'
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0724P)²+8.1269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3738
_reflns_number_total             4553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt05077d2.cif
_cod_data_source_block           080514RAL_MY_PFPH_0m_a
_cod_depositor_comments
'Adding full bibliography for 7038205--7038206.cif.'
_cod_original_cell_volume        5278.0(3)
_cod_database_code               7038206
_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   0.735
_shelx_estimated_absorpt_t_max   0.817
_exptl_absorpt_special_details
'crystal mounted on a Cryoloop using Paratone-N'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
F1 F 0.32516(8) -0.13857(15) -0.06773(5) 0.0398(4) Uani 1 1 d . . .
F2 F 0.45360(10) -0.23798(18) -0.01715(6) 0.0567(5) Uani 1 1 d . . .
F3 F 0.59218(9) -0.1354(2) -0.02212(5) 0.0561(5) Uani 1 1 d . . .
F4 F 0.60027(8) 0.06896(19) -0.08041(5) 0.0503(4) Uani 1 1 d . . .
F5 F 0.47472(7) 0.16720(16) -0.13243(5) 0.0397(4) Uani 1 1 d . . .
F6 F 0.31335(8) -0.20892(15) -0.15592(6) 0.0428(4) Uani 1 1 d . . .
F7 F 0.19036(9) -0.35321(16) -0.19107(6) 0.0552(5) Uani 1 1 d . . .
F8 F 0.04880(9) -0.23915(17) -0.21090(6) 0.0496(4) Uani 1 1 d . . .
F9 F 0.03362(7) 0.02854(17) -0.19374(5) 0.0438(4) Uani 1 1 d . . .
F10 F 0.15503(7) 0.17392(14) -0.15667(5) 0.0330(3) Uani 1 1 d . . .
N1 N 0.32425(10) 0.2023(2) -0.16325(6) 0.0251(4) Uani 1 1 d . . .
C1 C 0.28956(11) 0.1875(2) -0.09043(7) 0.0243(5) Uani 1 1 d . . .
C2 C 0.27022(11) 0.1606(2) -0.04942(7) 0.0239(5) Uani 1 1 d . . .
H2 H 0.2642 0.0706 -0.0402 0.029 Uiso 1 1 calc R U .
C3 C 0.25985(11) 0.2684(2) -0.02223(7) 0.0243(5) Uani 1 1 d . . .
C4 C 0.26722(13) 0.4031(2) -0.03512(8) 0.0275(5) Uani 1 1 d . . .
C5 C 0.28643(13) 0.4312(2) -0.07581(8) 0.0293(5) Uani 1 1 d . . .
H5 H 0.2919 0.5213 -0.0851 0.035 Uiso 1 1 calc R U .
C6 C 0.29742(12) 0.3224(2) -0.10272(7) 0.0258(5) Uani 1 1 d . . .
C7 C 0.31637(12) 0.3285(2) -0.14712(8) 0.0274(5) Uani 1 1 d . . .
C8 C 0.32640(14) 0.4413(3) -0.17195(8) 0.0330(5) Uani 1 1 d . . .
H8 H 0.3210 0.5291 -0.1607 0.040 Uiso 1 1 calc R U .
C9 C 0.34447(14) 0.4234(3) -0.21341(8) 0.0352(6) Uani 1 1 d . . .
H9 H 0.3512 0.4994 -0.2311 0.042 Uiso 1 1 calc R U .
C10 C 0.35286(13) 0.2947(3) -0.22924(8) 0.0328(6) Uani 1 1 d . . .
H10 H 0.3655 0.2829 -0.2577 0.039 Uiso 1 1 calc R U .
C11 C 0.34298(12) 0.1835(3) -0.20390(7) 0.0278(5) Uani 1 1 d . . .
C12 C 0.35306(13) 0.0435(3) -0.21926(8) 0.0316(5) Uani 1 1 d . . .
H12A H 0.3813 -0.0097 -0.1940 0.047 Uiso 1 1 calc R U .
H12B H 0.3819 0.0455 -0.2432 0.047 Uiso 1 1 calc R U .
H12C H 0.3027 0.0027 -0.2307 0.047 Uiso 1 1 calc R U .
C13 C 0.39303(12) 0.0160(2) -0.10360(7) 0.0259(5) Uani 1 1 d . . .
C14 C 0.46522(13) 0.0651(3) -0.10477(8) 0.0301(5) Uani 1 1 d . . .
C15 C 0.53194(13) 0.0160(3) -0.07802(8) 0.0353(6) Uani 1 1 d . . .
C16 C 0.52845(14) -0.0864(3) -0.04844(9) 0.0395(6) Uani 1 1 d . . .
C17 C 0.45774(15) -0.1383(3) -0.04601(9) 0.0388(6) Uani 1 1 d . . .
C18 C 0.39264(13) -0.0858(3) -0.07299(8) 0.0314(5) Uani 1 1 d . . .
C19 C 0.24031(12) -0.0103(2) -0.15238(7) 0.0251(5) Uani 1 1 d . . .
C20 C 0.24484(13) -0.1446(3) -0.16282(9) 0.0332(6) Uani 1 1 d . . .
C21 C 0.18189(15) -0.2224(3) -0.18192(9) 0.0379(6) Uani 1 1 d . . .
C22 C 0.11011(14) -0.1650(3) -0.19214(8) 0.0368(6) Uani 1 1 d . . .
C23 C 0.10277(13) -0.0314(3) -0.18334(8) 0.0321(6) Uani 1 1 d . . .
C24 C 0.16724(13) 0.0424(2) -0.16367(7) 0.0279(5) Uani 1 1 d . . .
C25 C 0.2500 0.5000(3) 0.0000 0.0313(7) Uani 1 2 d S T P
C26 C 0.31967(17) 0.5900(3) 0.01990(9) 0.0447(7) Uani 1 1 d . . .
H26A H 0.3259 0.6568 -0.0032 0.054 Uiso 1 1 calc R U .
H26B H 0.3079 0.6404 0.0456 0.054 Uiso 1 1 calc R U .
C27 C 0.39590(19) 0.5179(4) 0.03583(11) 0.0715(12) Uani 1 1 d . . .
H27A H 0.4151 0.4999 0.0088 0.086 Uiso 0.5095 1 d . U P
H27B H 0.3837 0.4303 0.0461 0.086 Uiso 0.5095 1 d . U P
H27C H 0.4378 0.5770 0.0342 0.086 Uiso 0.4905 1 d . U P
H27D H 0.3991 0.4420 0.0160 0.086 Uiso 0.4905 1 d . U P
C28 C 0.4611(4) 0.5641(6) 0.06904(18) 0.0523(18) Uani 0.509(5) 1 d . . P
H28A H 0.4686 0.6613 0.0643 0.063 Uiso 0.509(5) 1 calc R U P
H28B H 0.5075 0.5164 0.0644 0.063 Uiso 0.509(5) 1 calc R U P
C28A C 0.4045(3) 0.4670(6) 0.08294(19) 0.0410(15) Uani 0.491(5) 1 d . . P
H28C H 0.3769 0.3806 0.0829 0.049 Uiso 0.491(5) 1 calc R U P
H28D H 0.3826 0.5327 0.1012 0.049 Uiso 0.491(5) 1 calc R U P
C29 C 0.4537(4) 0.5431(7) 0.1159(2) 0.0588(19) Uani 0.509(5) 1 d . . P
H29A H 0.4001 0.5621 0.1179 0.071 Uiso 0.509(5) 1 calc R U P
H29B H 0.4869 0.6089 0.1354 0.071 Uiso 0.509(5) 1 calc R U P
C29A C 0.4911(3) 0.4467(7) 0.10322(19) 0.0416(16) Uani 0.491(5) 1 d . . P
H29C H 0.5154 0.5348 0.1124 0.050 Uiso 0.491(5) 1 calc R U P
H29D H 0.5163 0.4073 0.0802 0.050 Uiso 0.491(5) 1 calc R U P
C30 C 0.4748(6) 0.4015(8) 0.1342(3) 0.061(2) Uani 0.509(5) 1 d . . P
H30A H 0.4397 0.3339 0.1169 0.073 Uiso 0.509(5) 1 calc R U P
H30B H 0.5280 0.3789 0.1322 0.073 Uiso 0.509(5) 1 calc R U P
C30A C 0.5021(3) 0.3516(7) 0.1446(2) 0.0354(15) Uani 0.491(5) 1 d . . P
H30C H 0.4788 0.2633 0.1347 0.042 Uiso 0.491(5) 1 calc R U P
H30D H 0.5576 0.3371 0.1562 0.042 Uiso 0.491(5) 1 calc R U P
C31 C 0.46730(19) 0.4034(4) 0.18264(11) 0.0578(8) Uani 1 1 d . . .
H31D H 0.4954 0.4807 0.1980 0.087 Uiso 0.5002 1 calc R U P
H31E H 0.4886 0.3201 0.1975 0.087 Uiso 0.5002 1 calc R U P
H31F H 0.4131 0.4107 0.1838 0.087 Uiso 0.5002 1 calc R U P
H31A H 0.4360 0.3269 0.1882 0.087 Uiso 0.4998 1 calc R U P
H31B H 0.4428 0.4876 0.1887 0.087 Uiso 0.4998 1 calc R U P
H31C H 0.5183 0.3970 0.2024 0.087 Uiso 0.4998 1 calc R U P
B1 B 0.31127(14) 0.0888(3) -0.12782(9) 0.0259(6) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C11 N1 C7 121.2(2) . .
C11 N1 B1 127.6(2) . .
C7 N1 B1 111.16(18) . .
C2 C1 C6 118.7(2) . .
C2 C1 B1 131.4(2) . .
C6 C1 B1 109.81(19) . .
C3 C2 C1 118.5(2) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 122.2(2) . .
C2 C3 C3 129.60(13) . 2
C4 C3 C3 108.17(13) . 2
C5 C4 C3 119.9(2) . .
C5 C4 C25 129.0(2) . .
C3 C4 C25 111.2(2) . .
C4 C5 C6 117.5(2) . .
C4 C5 H5 121.2 . .
C6 C5 H5 121.2 . .
C5 C6 C1 123.2(2) . .
C5 C6 C7 126.9(2) . .
C1 C6 C7 109.9(2) . .
N1 C7 C8 120.8(2) . .
N1 C7 C6 110.9(2) . .
C8 C7 C6 128.3(2) . .
C9 C8 C7 118.6(2) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C8 C9 C10 120.1(2) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.5(2) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
N1 C11 C10 118.9(2) . .
N1 C11 C12 118.9(2) . .
C10 C11 C12 122.2(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 114.6(2) . .
C18 C13 B1 119.38(19) . .
C14 C13 B1 124.9(2) . .
F5 C14 C15 115.1(2) . .
F5 C14 C13 121.5(2) . .
C15 C14 C13 123.4(2) . .
F4 C15 C16 119.8(2) . .
F4 C15 C14 120.5(2) . .
C16 C15 C14 119.7(2) . .
F3 C16 C15 120.8(2) . .
F3 C16 C17 120.2(3) . .
C15 C16 C17 119.0(2) . .
F2 C17 C18 121.0(2) . .
F2 C17 C16 119.5(2) . .
C18 C17 C16 119.5(2) . .
F1 C18 C17 116.3(2) . .
F1 C18 C13 119.9(2) . .
C17 C18 C13 123.8(2) . .
C20 C19 C24 114.2(2) . .
C20 C19 B1 127.2(2) . .
C24 C19 B1 118.7(2) . .
F6 C20 C19 121.1(2) . .
F6 C20 C21 115.2(2) . .
C19 C20 C21 123.7(2) . .
F7 C21 C22 119.7(2) . .
F7 C21 C20 120.6(2) . .
C22 C21 C20 119.7(2) . .
F8 C22 C23 120.9(2) . .
F8 C22 C21 120.3(2) . .
C23 C22 C21 118.9(2) . .
F9 C23 C22 120.4(2) . .
F9 C23 C24 120.1(2) . .
C22 C23 C24 119.5(2) . .
F10 C24 C19 120.3(2) . .
F10 C24 C23 115.6(2) . .
C19 C24 C23 124.1(2) . .
C4 C25 C4 101.3(3) . 2
C4 C25 C26 112.01(14) . .
C4 C25 C26 111.00(13) 2 .
C4 C25 C26 111.00(13) . 2
C4 C25 C26 112.01(14) 2 2
C26 C25 C26 109.4(3) . 2
C27 C26 C25 116.3(3) . .
C27 C26 H26A 108.2 . .
C25 C26 H26A 108.2 . .
C27 C26 H26B 108.2 . .
C25 C26 H26B 108.2 . .
H26A C26 H26B 107.4 . .
C28 C27 C28A 62.3(3) . .
C28 C27 C26 127.3(5) . .
C28A C27 C26 111.4(3) . .
C28 C27 H27A 105.8 . .
C28A C27 H27A 139.9 . .
C26 C27 H27A 105.7 . .
C28 C27 H27B 105.3 . .
C28A C27 H27B 50.9 . .
C26 C27 H27B 106.2 . .
H27A C27 H27B 104.7 . .
C28 C27 H27C 47.3 . .
C28A C27 H27C 109.6 . .
C26 C27 H27C 110.4 . .
H27A C27 H27C 69.4 . .
H27B C27 H27C 143.1 . .
C28 C27 H27D 122.3 . .
C28A C27 H27D 108.9 . .
C26 C27 H27D 109.5 . .
H27A C27 H27D 42.0 . .
H27B C27 H27D 63.3 . .
H27C C27 H27D 106.9 . .
C27 C28 C29 113.9(5) . .
C27 C28 H27C 41.7 . .
C29 C28 H27C 152.4 . .
C27 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
H27C C28 H28A 76.8 . .
C27 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H27C C28 H28B 94.4 . .
H28A C28 H28B 107.7 . .
C27 C28A C29A 108.3(4) . .
C27 C28A H27B 40.1 . .
C29A C28A H27B 115.4 . .
C27 C28A H28C 110.0 . .
C29A C28A H28C 110.0 . .
H27B C28A H28C 70.8 . .
C27 C28A H28D 110.0 . .
C29A C28A H28D 110.0 . .
H27B C28A H28D 131.7 . .
H28C C28A H28D 108.4 . .
C28 C29 C30 114.5(7) . .
C28 C29 H29A 108.6 . .
C30 C29 H29A 108.6 . .
C28 C29 H29B 108.6 . .
C30 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C28A C29A C30A 110.0(5) . .
C28A C29A H29C 109.7 . .
C30A C29A H29C 109.7 . .
C28A C29A H29D 109.7 . .
C30A C29A H29D 109.7 . .
H29C C29A H29D 108.2 . .
C31 C30 C29 106.0(7) . .
C31 C30 H30A 110.5 . .
C29 C30 H30A 110.5 . .
C31 C30 H30B 110.5 . .
C29 C30 H30B 110.5 . .
H30A C30 H30B 108.7 . .
C31 C30A C29A 114.4(5) . .
C31 C30A H30C 108.7 . .
C29A C30A H30C 108.7 . .
C31 C30A H30D 108.7 . .
C29A C30A H30D 108.7 . .
H30C C30A H30D 107.6 . .
C30 C31 C30A 27.4(3) . .
C30 C31 H31D 109.5 . .
C30A C31 H31D 112.3 . .
C30 C31 H31E 109.5 . .
C30A C31 H31E 83.4 . .
H31D C31 H31E 109.5 . .
C30 C31 H31F 109.5 . .
C30A C31 H31F 128.5 . .
H31D C31 H31F 109.5 . .
H31E C31 H31F 109.5 . .
C30 C31 H31A 109.5 . .
C30A C31 H31A 102.2 . .
H31D C31 H31A 141.1 . .
H31E C31 H31A 56.3 . .
H31F C31 H31A 56.3 . .
C30 C31 H31B 109.5 . .
C30A C31 H31B 135.0 . .
H31D C31 H31B 56.3 . .
H31E C31 H31B 141.1 . .
H31F C31 H31B 56.3 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
C30A C31 H31C 88.2 . .
H31D C31 H31C 56.3 . .
H31E C31 H31C 56.3 . .
H31F C31 H31C 141.1 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C1 B1 N1 97.94(18) . .
C1 B1 C19 113.87(17) . .
N1 B1 C19 108.71(17) . .
C1 B1 C13 105.93(18) . .
N1 B1 C13 111.36(17) . .
C19 B1 C13 117.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C18 1.355(3) .
F2 C17 1.337(3) .
F3 C16 1.335(3) .
F4 C15 1.345(3) .
F5 C14 1.353(3) .
F6 C20 1.356(3) .
F7 C21 1.344(3) .
F8 C22 1.342(3) .
F9 C23 1.346(3) .
F10 C24 1.349(3) .
N1 C11 1.363(3) .
N1 C7 1.364(3) .
N1 B1 1.612(3) .
C1 C2 1.391(3) .
C1 C6 1.407(3) .
C1 B1 1.612(3) .
C2 C3 1.390(3) .
C2 H2 0.9500 .
C3 C4 1.409(3) .
C3 C3 1.470(4) 2
C4 C5 1.384(3) .
C4 C25 1.519(3) .
C5 C6 1.396(3) .
C5 H5 0.9500 .
C6 C7 1.464(3) .
C7 C8 1.385(3) .
C8 C9 1.380(3) .
C8 H8 0.9500 .
C9 C10 1.386(4) .
C9 H9 0.9500 .
C10 C11 1.381(3) .
C10 H10 0.9500 .
C11 C12 1.490(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C18 1.376(3) .
C13 C14 1.386(3) .
C13 B1 1.654(3) .
C14 C15 1.380(3) .
C15 C16 1.369(4) .
C16 C17 1.381(4) .
C17 C18 1.374(4) .
C19 C20 1.378(3) .
C19 C24 1.380(3) .
C19 B1 1.652(3) .
C20 C21 1.386(4) .
C21 C22 1.377(4) .
C22 C23 1.366(4) .
C23 C24 1.388(3) .
C25 C4 1.519(3) 2
C25 C26 1.546(3) .
C25 C26 1.546(3) 2
C26 C27 1.523(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.444(6) .
C27 C28A 1.498(6) .
C27 H27A 0.9739 .
C27 H27B 0.9653 .
C27 H27C 0.9610 .
C27 H27D 0.9753 .
C28 C29 1.477(8) .
C28 H27C 1.0611 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28A C29A 1.551(7) .
C28A H27B 1.1622 .
C28A H28C 0.9900 .
C28A H28D 0.9900 .
C29 C30 1.530(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29A C30A 1.553(9) .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
C30 C31 1.510(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30A C31 1.518(7) .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C31 H31D 0.9800 .
C31 H31E 0.9800 .
C31 H31F 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -0.3(3) . .
B1 C1 C2 C3 175.1(2) . .
C1 C2 C3 C4 0.9(3) . .
C1 C2 C3 C3 -179.5(3) . 2
C2 C3 C4 C5 -0.9(3) . .
C3 C3 C4 C5 179.4(2) 2 .
C2 C3 C4 C25 177.86(17) . .
C3 C3 C4 C25 -1.8(3) 2 .
C3 C4 C5 C6 0.3(3) . .
C25 C4 C5 C6 -178.24(18) . .
C4 C5 C6 C1 0.3(3) . .
C4 C5 C6 C7 178.7(2) . .
C2 C1 C6 C5 -0.3(3) . .
B1 C1 C6 C5 -176.6(2) . .
C2 C1 C6 C7 -178.93(18) . .
B1 C1 C6 C7 4.8(2) . .
C11 N1 C7 C8 0.7(3) . .
B1 N1 C7 C8 179.0(2) . .
C11 N1 C7 C6 -179.05(18) . .
B1 N1 C7 C6 -0.8(2) . .
C5 C6 C7 N1 178.9(2) . .
C1 C6 C7 N1 -2.5(3) . .
C5 C6 C7 C8 -0.9(4) . .
C1 C6 C7 C8 177.7(2) . .
N1 C7 C8 C9 0.1(3) . .
C6 C7 C8 C9 179.8(2) . .
C7 C8 C9 C10 -0.5(4) . .
C8 C9 C10 C11 0.2(4) . .
C7 N1 C11 C10 -1.0(3) . .
B1 N1 C11 C10 -178.96(19) . .
C7 N1 C11 C12 178.24(19) . .
B1 N1 C11 C12 0.3(3) . .
C9 C10 C11 N1 0.5(3) . .
C9 C10 C11 C12 -178.7(2) . .
C18 C13 C14 F5 -178.5(2) . .
B1 C13 C14 F5 -11.0(4) . .
C18 C13 C14 C15 0.7(4) . .
B1 C13 C14 C15 168.2(2) . .
F5 C14 C15 F4 0.0(4) . .
C13 C14 C15 F4 -179.3(2) . .
F5 C14 C15 C16 179.2(2) . .
C13 C14 C15 C16 -0.1(4) . .
F4 C15 C16 F3 -0.6(4) . .
C14 C15 C16 F3 -179.8(2) . .
F4 C15 C16 C17 179.1(2) . .
C14 C15 C16 C17 -0.1(4) . .
F3 C16 C17 F2 -0.1(4) . .
C15 C16 C17 F2 -179.8(2) . .
F3 C16 C17 C18 179.3(2) . .
C15 C16 C17 C18 -0.4(4) . .
F2 C17 C18 F1 1.5(4) . .
C16 C17 C18 F1 -177.9(2) . .
F2 C17 C18 C13 -179.5(2) . .
C16 C17 C18 C13 1.1(4) . .
C14 C13 C18 F1 177.7(2) . .
B1 C13 C18 F1 9.4(3) . .
C14 C13 C18 C17 -1.2(4) . .
B1 C13 C18 C17 -169.5(2) . .
C24 C19 C20 F6 176.5(2) . .
B1 C19 C20 F6 -4.5(4) . .
C24 C19 C20 C21 -1.6(4) . .
B1 C19 C20 C21 177.4(2) . .
F6 C20 C21 F7 2.1(4) . .
C19 C20 C21 F7 -179.7(2) . .
F6 C20 C21 C22 -177.1(2) . .
C19 C20 C21 C22 1.1(4) . .
F7 C21 C22 F8 0.4(4) . .
C20 C21 C22 F8 179.6(2) . .
F7 C21 C22 C23 -178.9(2) . .
C20 C21 C22 C23 0.4(4) . .
F8 C22 C23 F9 -0.6(4) . .
C21 C22 C23 F9 178.7(2) . .
F8 C22 C23 C24 179.6(2) . .
C21 C22 C23 C24 -1.2(4) . .
C20 C19 C24 F10 -177.8(2) . .
B1 C19 C24 F10 3.2(3) . .
C20 C19 C24 C23 0.8(3) . .
B1 C19 C24 C23 -178.3(2) . .
F9 C23 C24 F10 -0.6(3) . .
C22 C23 C24 F10 179.2(2) . .
F9 C23 C24 C19 -179.2(2) . .
C22 C23 C24 C19 0.6(4) . .
C5 C4 C25 C4 179.4(3) . 2
C3 C4 C25 C4 0.72(11) . 2
C5 C4 C25 C26 -62.3(3) . .
C3 C4 C25 C26 119.1(2) . .
C5 C4 C25 C26 60.3(3) . 2
C3 C4 C25 C26 -118.3(2) . 2
C4 C25 C26 C27 -49.3(3) . .
C4 C25 C26 C27 63.1(3) 2 .
C26 C25 C26 C27 -172.8(3) 2 .
C25 C26 C27 C28 -155.8(4) . .
C25 C26 C27 C28A -85.0(4) . .
C28A C27 C28 C29 -17.2(5) . .
C26 C27 C28 C29 79.6(6) . .
C28 C27 C28A C29A -36.3(5) . .
C26 C27 C28A C29A -158.2(4) . .
C27 C28 C29 C30 82.6(8) . .
C27 C28A C29A C30A -161.2(5) . .
C28 C29 C30 C31 177.2(5) . .
C28A C29A C30A C31 -60.7(6) . .
C29 C30 C31 C30A -151.5(13) . .
C29A C30A C31 C30 19.2(7) . .
C2 C1 B1 N1 179.6(2) . .
C6 C1 B1 N1 -4.7(2) . .
C2 C1 B1 C19 65.0(3) . .
C6 C1 B1 C19 -119.3(2) . .
C2 C1 B1 C13 -65.4(3) . .
C6 C1 B1 C13 110.2(2) . .
C11 N1 B1 C1 -178.63(18) . .
C7 N1 B1 C1 3.3(2) . .
C11 N1 B1 C19 -60.0(3) . .
C7 N1 B1 C19 121.86(19) . .
C11 N1 B1 C13 70.8(3) . .
C7 N1 B1 C13 -107.3(2) . .
C20 C19 B1 C1 -138.1(2) . .
C24 C19 B1 C1 40.8(3) . .
C20 C19 B1 N1 113.9(3) . .
C24 C19 B1 N1 -67.2(2) . .
C20 C19 B1 C13 -13.6(3) . .
C24 C19 B1 C13 165.3(2) . .
C18 C13 B1 C1 76.0(3) . .
C14 C13 B1 C1 -91.0(3) . .
C18 C13 B1 N1 -178.6(2) . .
C14 C13 B1 N1 14.4(3) . .
C18 C13 B1 C19 -52.4(3) . .
C14 C13 B1 C19 140.6(2) . .
