#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:20:44 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/20/7702024.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_7702024
loop_
_publ_author_name
'Longobardi, Lauren E.'
'Mahdi, Tayseer'
'Stephan, Douglas W.'
_publ_section_title
;
 B(C6F5)3 mediated arene hydrogenation/transannulation of
 para-methoxyanilines.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7114
_journal_page_last               7117
_journal_paper_doi               10.1039/c5dt00921a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C19 H3 B F15 O, C9 H18 N, 0.5(C Cl2)'
_chemical_formula_sum            'C28.5 H21 B Cl F15 N O'
_chemical_formula_weight         724.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_Int_Tables_number      60
_audit_creation_date             2015-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-01 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.750(5)
_cell_length_b                   16.032(4)
_cell_length_c                   20.783(6)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.27
_cell_volume                     5914(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      149.7
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47407
_diffrn_reflns_theta_full        24.9981
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0959 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.9034.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6278
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2915.9611
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.9518
_refine_diff_density_min         -0.6230
_refine_diff_density_rms         0.1465
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.8974
_refine_ls_goodness_of_fit_ref   1.0628
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0628
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0916P)²+37.3813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2505
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3516
_reflns_number_total             5198
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt00921a2.cif
_cod_data_source_block           tm103_0ma
_cod_database_code               7702024
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1b(0.5) Cl1a(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1), C20(H20), C23(H23), C26(H26)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C22(H22a,H22b), C24(H24a,H24b), C25(H25a,H25b)
3.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y,-z+1/2
4 -x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y,z-1/2
8 x-1/2,y-1/2,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
F1 F 0.25632(18) 0.6822(2) 0.55692(15) 0.0309(8) Uani 1.000000 1 . . .
F2 F 0.3167(2) 0.8118(2) 0.62054(17) 0.0347(8) Uani 1.000000 1 . . .
F3 F 0.4508(2) 0.7945(2) 0.68344(18) 0.0426(10) Uani 1.000000 1 . . .
F4 F 0.52181(18) 0.6433(2) 0.68553(16) 0.0376(9) Uani 1.000000 1 . . .
F5 F 0.46024(17) 0.5113(2) 0.62781(15) 0.0289(8) Uani 1.000000 1 . . .
F6 F 0.31107(18) 0.4181(2) 0.65340(14) 0.0296(8) Uani 1.000000 1 . . .
F7 F 0.3533(2) 0.2593(2) 0.67009(17) 0.0406(9) Uani 1.000000 1 . . .
F8 F 0.4324(2) 0.1777(2) 0.5760(2) 0.0456(10) Uani 1.000000 1 . . .
F9 F 0.4674(2) 0.2604(2) 0.46461(18) 0.0410(9) Uani 1.000000 1 . . .
F10 F 0.4152(2) 0.4123(2) 0.44274(16) 0.0359(9) Uani 1.000000 1 . . .
F11 F 0.2297(2) 0.4207(2) 0.45149(16) 0.0378(9) Uani 1.000000 1 . . .
F12 F 0.0835(2) 0.3819(3) 0.4591(2) 0.0603(12) Uani 1.000000 1 . . .
F13 F -0.0014(2) 0.4328(3) 0.5623(2) 0.0611(13) Uani 1.000000 1 . . .
F14 F 0.0665(2) 0.5222(2) 0.6587(2) 0.0493(11) Uani 1.000000 1 . . .
F15 F 0.2116(2) 0.5639(2) 0.65115(16) 0.0355(8) Uani 1.000000 1 . . .
O1 O 0.3299(2) 0.5528(2) 0.47244(17) 0.0244(9) Uani 1.000000 1 . . .
C1 C 0.3541(3) 0.5891(3) 0.5896(2) 0.0214(11) Uani 1.000000 1 . . .
C2 C 0.3216(3) 0.6678(4) 0.5898(3) 0.0251(12) Uani 1.000000 1 . . .
C3 C 0.3507(3) 0.7355(3) 0.6222(3) 0.0245(12) Uani 1.000000 1 . . .
C4 C 0.4200(3) 0.7278(3) 0.6549(3) 0.0263(13) Uani 1.000000 1 . . .
C5 C 0.4536(3) 0.6509(4) 0.6560(3) 0.0271(13) Uani 1.000000 1 . . .
C6 C 0.4215(3) 0.5840(3) 0.6244(3) 0.0223(12) Uani 1.000000 1 . . .
C7 C 0.3604(3) 0.4247(3) 0.5476(2) 0.0206(11) Uani 1.000000 1 . . .
C8 C 0.3490(3) 0.3803(3) 0.6043(3) 0.0235(12) Uani 1.000000 1 . . .
C9 C 0.3708(3) 0.2983(4) 0.6143(3) 0.0263(13) Uani 1.000000 1 . . .
C10 C 0.4107(3) 0.2585(3) 0.5680(3) 0.0268(13) Uani 1.000000 1 . . .
C11 C 0.4258(3) 0.2988(4) 0.5108(3) 0.0294(13) Uani 1.000000 1 . . .
C12 C 0.3996(3) 0.3792(4) 0.5018(3) 0.0244(12) Uani 1.000000 1 . . .
C13 C 0.2283(3) 0.4983(3) 0.5488(3) 0.0218(11) Uani 1.000000 1 . . .
C14 C 0.1907(3) 0.4498(4) 0.5034(3) 0.0274(13) Uani 1.000000 1 . . .
C15 C 0.1145(3) 0.4281(4) 0.5071(3) 0.0364(15) Uani 1.000000 1 . . .
C16 C 0.0729(3) 0.4538(4) 0.5584(3) 0.0392(16) Uani 1.000000 1 . . .
C17 C 0.1071(3) 0.4985(4) 0.6063(3) 0.0337(14) Uani 1.000000 1 . . .
C18 C 0.1828(3) 0.5207(3) 0.6007(3) 0.0252(12) Uani 1.000000 1 . . .
C19 C 0.4014(3) 0.5919(4) 0.4591(3) 0.0319(14) Uani 1.000000 1 . . .
H19a H 0.4421(4) 0.5580(14) 0.4773(17) 0.048(2) Uiso 1.000000 1 GR . .
H19b H 0.4082(11) 0.597(2) 0.4124(3) 0.048(2) Uiso 1.000000 1 GR . .
H19c H 0.4024(9) 0.6476(11) 0.4785(17) 0.048(2) Uiso 1.000000 1 GR . .
B1B B 0.3201(3) 0.5181(4) 0.5385(3) 0.0215(13) Uani 1.000000 1 . . .
N1 N 0.2536(3) 0.5684(3) 0.3496(2) 0.0353(12) Uani 1.000000 1 . . .
H1 H 0.2779(3) 0.5557(3) 0.3881(2) 0.0424(15) Uiso 1.000000 1 R . .
C20 C 0.1684(4) 0.5706(4) 0.3599(3) 0.0395(16) Uani 1.000000 1 . . .
H20 H 0.1457(4) 0.5154(4) 0.3708(3) 0.0474(19) Uiso 1.000000 1 R . .
C21 C 0.1393(4) 0.6085(5) 0.2982(3) 0.0497(19) Uani 1.000000 1 . . .
H21a H 0.1337(4) 0.5658(5) 0.2642(3) 0.060(2) Uiso 1.000000 1 R . .
H21b H 0.0904(4) 0.6368(5) 0.3049(3) 0.060(2) Uiso 1.000000 1 R . .
C22 C 0.2029(4) 0.6726(4) 0.2811(3) 0.0449(17) Uani 1.000000 1 . . .
H22a H 0.2256(4) 0.6598(4) 0.2387(3) 0.054(2) Uiso 1.000000 1 R . .
H22b H 0.1830(4) 0.7303(4) 0.2804(3) 0.054(2) Uiso 1.000000 1 R . .
C23 C 0.2605(4) 0.6609(4) 0.3355(3) 0.0402(16) Uani 1.000000 1 . . .
H23 H 0.3127(4) 0.6800(4) 0.3248(3) 0.0483(19) Uiso 1.000000 1 R . .
C24 C 0.2282(4) 0.6975(4) 0.3984(3) 0.0403(16) Uani 1.000000 1 . . .
H24a H 0.2667(4) 0.6987(4) 0.4329(3) 0.0484(19) Uiso 1.000000 1 R . .
H24b H 0.2083(4) 0.7545(4) 0.3917(3) 0.0484(19) Uiso 1.000000 1 R . .
C25 C 0.1642(4) 0.6352(4) 0.4144(3) 0.0387(15) Uani 1.000000 1 . . .
H25a H 0.1146(4) 0.6635(4) 0.4147(3) 0.0465(18) Uiso 1.000000 1 R . .
H25b H 0.1726(4) 0.6086(4) 0.4567(3) 0.0465(18) Uiso 1.000000 1 R . .
C26 C 0.2826(5) 0.5115(5) 0.2954(3) 0.050(2) Uani 1.000000 1 . . .
H26 H 0.2586(5) 0.5293(5) 0.2542(3) 0.060(2) Uiso 1.000000 1 R . .
C27 C 0.2654(8) 0.4209(5) 0.3060(4) 0.093(4) Uani 1.000000 1 . . .
H27a H 0.281(4) 0.4047(14) 0.3495(15) 0.140(6) Uiso 1.000000 1 GR . .
H27b H 0.2112(10) 0.4115(10) 0.301(4) 0.140(6) Uiso 1.000000 1 GR . .
H27c H 0.293(4) 0.3872(6) 0.274(3) 0.140(6) Uiso 1.000000 1 GR . .
C28 C 0.3694(5) 0.5231(7) 0.2891(4) 0.087(4) Uani 1.000000 1 . . .
H28a H 0.3942(6) 0.502(4) 0.3281(16) 0.130(5) Uiso 1.000000 1 GR . .
H28b H 0.3877(8) 0.492(4) 0.252(2) 0.130(5) Uiso 1.000000 1 GR . .
H28c H 0.3810(6) 0.5824(9) 0.284(4) 0.130(5) Uiso 1.000000 1 GR . .
Cl1a Cl -0.0594(4) 0.2985(6) 0.1887(3) 0.111(2) Uani 0.500000 1 . . .
Cl1b Cl 0.0290(4) 0.2231(7) 0.2898(5) 0.171(5) Uani 0.500000 1 . . .
C0aa C 0.0 0.3160(10) 0.25 0.077(4) Uani 1.000000 2 S T P
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
B1B O1 C19 116.3(4) . .
C6 C1 C2 114.0(5) . .
B1B C1 C2 118.1(5) . .
B1B C1 C6 126.7(5) . .
C1 C2 F1 120.3(5) . .
C3 C2 F1 115.5(5) . .
C3 C2 C1 124.2(5) . .
C2 C3 F2 121.8(5) . .
C4 C3 F2 118.4(5) . .
C4 C3 C2 119.6(5) . .
C3 C4 F3 120.0(5) . .
C5 C4 F3 122.2(5) . .
C5 C4 C3 117.8(5) . .
C4 C5 F4 118.4(5) . .
C6 C5 F4 120.8(5) . .
C6 C5 C4 120.7(5) . .
C1 C6 F5 120.7(5) . .
C5 C6 F5 115.6(5) . .
C5 C6 C1 123.6(5) . .
C12 C7 C8 112.7(5) . .
B1B C7 C8 119.5(5) . .
B1B C7 C12 127.5(5) . .
C7 C8 F6 118.6(5) . .
C9 C8 F6 116.5(5) . .
C9 C8 C7 124.8(5) . .
C8 C9 F7 120.1(5) . .
C10 C9 F7 120.8(5) . .
C10 C9 C8 119.1(5) . .
C9 C10 F8 120.6(5) . .
C11 C10 F8 119.8(5) . .
C11 C10 C9 119.5(5) . .
C10 C11 F9 120.2(5) . .
C12 C11 F9 120.6(5) . .
C12 C11 C10 119.2(5) . .
C7 C12 F10 120.9(5) . .
C11 C12 F10 114.5(5) . .
C11 C12 C7 124.5(5) . .
C18 C13 C14 113.0(5) . .
B1B C13 C14 119.0(5) . .
B1B C13 C18 127.9(5) . .
C13 C14 F11 119.0(5) . .
C15 C14 F11 116.6(5) . .
C15 C14 C13 124.4(6) . .
C14 C15 F12 119.2(6) . .
C16 C15 F12 121.4(5) . .
C16 C15 C14 119.5(6) . .
C15 C16 F13 119.7(6) . .
C17 C16 F13 121.0(6) . .
C17 C16 C15 119.2(5) . .
C16 C17 F14 119.6(5) . .
C18 C17 F14 120.4(6) . .
C18 C17 C16 120.0(6) . .
C13 C18 F15 120.7(5) . .
C17 C18 F15 115.4(5) . .
C17 C18 C13 123.8(5) . .
H19a C19 O1 109.5 . .
H19b C19 O1 109.5 . .
H19b C19 H19a 109.5 . .
H19c C19 O1 109.5 . .
H19c C19 H19a 109.5 . .
H19c C19 H19b 109.5 . .
C1 B1B O1 106.8(4) . .
C7 B1B O1 112.9(4) . .
C7 B1B C1 112.5(4) . .
C13 B1B O1 107.6(4) . .
C13 B1B C1 113.5(4) . .
C13 B1B C7 103.4(4) . .
C20 N1 H1 110.1(3) . .
C23 N1 H1 110.1(3) . .
C23 N1 C20 94.8(5) . .
C26 N1 H1 110.1(3) . .
C26 N1 C20 116.6(5) . .
C26 N1 C23 114.2(5) . .
H20 C20 N1 114.3(3) . .
C21 C20 N1 103.2(5) . .
C21 C20 H20 114.3(4) . .
C25 C20 N1 99.6(5) . .
C25 C20 H20 114.3(4) . .
C25 C20 C21 109.8(6) . .
H21a C21 C20 111.3(4) . .
H21b C21 C20 111.3(4) . .
H21b C21 H21a 109.2 . .
C22 C21 C20 102.2(6) . .
C22 C21 H21a 111.3(4) . .
C22 C21 H21b 111.3(4) . .
H22a C22 C21 111.1(4) . .
H22b C22 C21 111.1(4) . .
H22b C22 H22a 109.0 . .
C23 C22 C21 103.4(5) . .
C23 C22 H22a 111.1(4) . .
C23 C22 H22b 111.1(4) . .
C22 C23 N1 102.0(5) . .
H23 C23 N1 114.6(3) . .
H23 C23 C22 114.6(4) . .
C24 C23 N1 100.2(5) . .
C24 C23 C22 109.3(6) . .
C24 C23 H23 114.6(4) . .
H24a C24 C23 111.4(4) . .
H24b C24 C23 111.4(3) . .
H24b C24 H24a 109.2 . .
C25 C24 C23 102.1(5) . .
C25 C24 H24a 111.4(3) . .
C25 C24 H24b 111.4(3) . .
C24 C25 C20 104.0(5) . .
H25a C25 C20 111.0(3) . .
H25a C25 C24 111.0(3) . .
H25b C25 C20 111.0(3) . .
H25b C25 C24 111.0(3) . .
H25b C25 H25a 109.0 . .
H26 C26 N1 108.4(3) . .
C27 C26 N1 113.5(6) . .
C27 C26 H26 108.4(5) . .
C28 C26 N1 108.8(6) . .
C28 C26 H26 108.4(4) . .
C28 C26 C27 109.2(8) . .
H27a C27 C26 109.5 . .
H27b C27 C26 109.5 . .
H27b C27 H27a 109.5 . .
H27c C27 C26 109.5 . .
H27c C27 H27a 109.5 . .
H27c C27 H27b 109.5 . .
H28a C28 C26 109.5 . .
H28b C28 C26 109.5 . .
H28b C28 H28a 109.5 . .
H28c C28 C26 109.5 . .
H28c C28 H28a 109.5 . .
H28c C28 H28b 109.5 . .
C0aa Cl1a Cl1b 70.1(7) 3 3
Cl1b Cl1b Cl1a 118.4(5) 3 3
C0aa Cl1b Cl1a 62.4(5) . 3
Cl1a C0aa Cl1a 160.7(12) . 3
Cl1b C0aa Cl1a 113.2(10) . .
Cl1b C0aa Cl1a 47.6(5) 3 .
Cl1b C0aa Cl1a 113.2(10) 3 3
Cl1b C0aa Cl1a 47.6(5) . 3
Cl1b C0aa Cl1b 66.3(10) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C2 1.365(6) .
F2 C3 1.366(6) .
F3 C4 1.340(6) .
F4 C5 1.362(6) .
F5 C6 1.355(6) .
F6 C8 1.364(6) .
F7 C9 1.353(6) .
F8 C10 1.360(6) .
F9 C11 1.358(6) .
F10 C12 1.366(6) .
F11 C14 1.363(7) .
F12 C15 1.358(7) .
F13 C16 1.363(7) .
F14 C17 1.359(7) .
F15 C18 1.357(7) .
O1 C19 1.442(7) .
O1 B1B 1.491(7) .
C1 C2 1.388(8) .
C1 C6 1.400(7) .
C1 B1B 1.670(8) .
C2 C3 1.378(8) .
C3 C4 1.410(8) .
C4 C5 1.371(8) .
C5 C6 1.381(8) .
C7 C8 1.391(8) .
C7 C12 1.387(8) .
C7 B1B 1.671(8) .
C8 C9 1.387(8) .
C9 C10 1.355(8) .
C10 C11 1.379(9) .
C11 C12 1.383(8) .
C13 C14 1.392(8) .
C13 C18 1.395(8) .
C13 B1B 1.673(8) .
C14 C15 1.399(8) .
C15 C16 1.361(10) .
C16 C17 1.369(10) .
C17 C18 1.395(8) .
C19 H19a 0.9800 .
C19 H19b 0.9800 .
C19 H19c 0.9800 .
N1 H1 0.9300 .
N1 C20 1.528(8) .
N1 C23 1.517(8) .
N1 C26 1.538(8) .
C20 H20 1.0000 .
C20 C21 1.510(9) .
C20 C25 1.534(9) .
C21 H21a 0.9900 .
C21 H21b 0.9900 .
C21 C22 1.567(11) .
C22 H22a 0.9900 .
C22 H22b 0.9900 .
C22 C23 1.536(9) .
C23 H23 1.0000 .
C23 C24 1.544(9) .
C24 H24a 0.9900 .
C24 H24b 0.9900 .
C24 C25 1.549(9) .
C25 H25a 0.9900 .
C25 H25b 0.9900 .
C26 H26 1.0000 .
C26 C27 1.501(11) .
C26 C28 1.557(13) .
C27 H27a 0.9800 .
C27 H27b 0.9800 .
C27 H27c 0.9800 .
C28 H28a 0.9800 .
C28 H28b 0.9800 .
C28 H28c 0.9800 .
Cl1a Cl1b 1.398(13) 3
Cl1a C0aa 1.677(7) 3
Cl1b Cl1b 1.95(2) 3
Cl1b C0aa 1.780(15) .
