#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004524.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_7004524
loop_
_publ_author_name
'Fuller, Anna-Marie'
'Mountford, Andrew J.'
'Coles, Simon J.'
'Horton, Peter N.'
'Hughes, David L.'
'Hursthouse, Michael B.'
'Male, Louise'
'Lancaster, Simon J.'
_publ_section_title
;
 The synthesis, molecular structure and supramolecular architecture of
 complexes between the ammonia adduct of tris(pentafluorophenyl)boron
 and a series of mono and polydentate hydrogen-bond acceptors
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6381
_journal_page_last               6392
_journal_paper_doi               10.1039/b808208a
_journal_year                    2008
_chemical_formula_moiety         'C18 H3 B F15 N, C15 H12 N3, C0.5 H Cl'
_chemical_formula_structural     '(C6F5)3B.NH3, 1.5(C10H8N2), 0.5(CH2Cl2)'
_chemical_formula_sum            'C33.5 H16 B Cl F15 N4'
_chemical_formula_weight         805.76
_chemical_name_common            AnnaF13a
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.527(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5853(16)
_cell_length_b                   16.0102(10)
_cell_length_c                   22.0129(11)
_cell_measurement_temperature    140(1)
_cell_volume                     6600.3(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27979
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+11.0892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3353
_reflns_number_total             4295
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b808208a.txt
_cod_data_source_block           10b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6600.3(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C33.50 H16 B Cl F15 N4'
_cod_database_code               7004524
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.35254(16) 0.5240(2) 0.56730(16) 0.0303(7) Uani 1 1 d . . .
N1 N 0.30898(14) 0.50708(18) 0.48906(12) 0.0309(6) Uani 1 1 d . . .
F12 F 0.42560(9) 0.56062(13) 0.47831(9) 0.0560(5) Uani 1 1 d . . .
F13 F 0.50222(10) 0.69544(17) 0.48345(12) 0.0971(9) Uani 1 1 d . . .
F14 F 0.53594(11) 0.80631(15) 0.58576(16) 0.1193(12) Uani 1 1 d . . .
F15 F 0.48957(12) 0.77823(13) 0.68242(14) 0.0994(9) Uani 1 1 d . . .
F16 F 0.41069(9) 0.64503(12) 0.67739(10) 0.0609(6) Uani 1 1 d . . .
F22 F 0.50631(8) 0.49640(10) 0.66623(9) 0.0469(5) Uani 1 1 d . . .
F23 F 0.56505(9) 0.35083(12) 0.71256(10) 0.0597(5) Uani 1 1 d . . .
F24 F 0.48890(11) 0.20730(11) 0.67420(11) 0.0712(6) Uani 1 1 d . . .
F25 F 0.34806(11) 0.21491(11) 0.58994(10) 0.0668(6) Uani 1 1 d . . .
F26 F 0.28593(9) 0.36139(10) 0.54553(8) 0.0463(5) Uani 1 1 d . . .
F32 F 0.24712(9) 0.65252(10) 0.50841(8) 0.0467(5) Uani 1 1 d . . .
F33 F 0.14046(10) 0.69557(13) 0.54003(10) 0.0651(6) Uani 1 1 d . . .
F34 F 0.12683(10) 0.62362(13) 0.64613(11) 0.0678(6) Uani 1 1 d . . .
F35 F 0.22228(11) 0.50561(13) 0.71841(10) 0.0650(6) Uani 1 1 d . . .
F36 F 0.32770(10) 0.46008(11) 0.68703(9) 0.0536(5) Uani 1 1 d . . .
C11 C 0.40826(14) 0.59982(17) 0.57433(14) 0.0319(7) Uani 1 1 d . . .
C12 C 0.43703(15) 0.6151(2) 0.52892(16) 0.0432(8) Uani 1 1 d . . .
C13 C 0.47870(17) 0.6836(3) 0.5312(2) 0.0623(11) Uani 1 1 d . . .
C14 C 0.49525(18) 0.7392(2) 0.5824(3) 0.0742(15) Uani 1 1 d . . .
C15 C 0.47132(18) 0.7248(2) 0.6305(2) 0.0647(12) Uani 1 1 d . . .
C16 C 0.42965(16) 0.65714(19) 0.62614(18) 0.0455(8) Uani 1 1 d . . .
C21 C 0.39286(14) 0.43699(16) 0.60057(13) 0.0279(6) Uani 1 1 d . . .
C22 C 0.46392(14) 0.42849(17) 0.64463(14) 0.0318(7) Uani 1 1 d . . .
C23 C 0.49583(15) 0.35357(19) 0.66951(15) 0.0392(8) Uani 1 1 d . . .
C24 C 0.45793(18) 0.28086(19) 0.65108(16) 0.0444(8) Uani 1 1 d . . .
C25 C 0.38678(18) 0.28508(18) 0.60816(16) 0.0416(8) Uani 1 1 d . . .
C26 C 0.35710(15) 0.36140(18) 0.58557(14) 0.0343(7) Uani 1 1 d . . .
C31 C 0.29237(14) 0.55242(17) 0.59451(13) 0.0297(7) Uani 1 1 d . . .
C32 C 0.24274(15) 0.61326(18) 0.56115(14) 0.0355(7) Uani 1 1 d . . .
C33 C 0.18756(16) 0.63752(19) 0.57658(16) 0.0435(8) Uani 1 1 d . . .
C34 C 0.18054(16) 0.6012(2) 0.62958(17) 0.0462(8) Uani 1 1 d . . .
C35 C 0.22855(16) 0.5414(2) 0.66604(16) 0.0433(8) Uani 1 1 d . . .
C36 C 0.28265(15) 0.51885(18) 0.64795(15) 0.0369(7) Uani 1 1 d . . .
C71 C 0.4715(4) 0.0877(5) 0.5294(4) 0.069(2) Uani 0.50 1 d P . .
H71A H 0.4967 0.1315 0.5175 0.083 Uiso 0.50 1 calc PR . .
H71B H 0.4764 0.0981 0.5745 0.083 Uiso 0.50 1 calc PR . .
Cl72 Cl 0.50870(16) -0.00902(18) 0.52589(13) 0.0959(9) Uani 0.50 1 d P . .
Cl73 Cl 0.37903(12) 0.08907(16) 0.47290(12) 0.0917(7) Uani 0.50 1 d P . .
N41 N 0.27215(14) 0.63523(16) 0.38034(13) 0.0459(7) Uani 1 1 d . . .
C42 C 0.20685(17) 0.66778(19) 0.35436(15) 0.0434(8) Uani 1 1 d . . .
H42 H 0.1782 0.6598 0.3773 0.052 Uiso 1 1 calc R . .
C43 C 0.17892(16) 0.71251(18) 0.29588(14) 0.0383(7) Uani 1 1 d . . .
H43 H 0.1325 0.7331 0.2798 0.046 Uiso 1 1 calc R . .
C44 C 0.22052(15) 0.72653(17) 0.26130(14) 0.0329(7) Uani 1 1 d . . .
C45 C 0.28815(16) 0.6925(2) 0.28749(16) 0.0474(8) Uani 1 1 d . . .
H45 H 0.3179 0.6997 0.2656 0.057 Uiso 1 1 calc R . .
C46 C 0.31127(17) 0.6481(2) 0.34598(16) 0.0511(9) Uani 1 1 d . . .
H46 H 0.3570 0.6256 0.3626 0.061 Uiso 1 1 calc R . .
C47 C 0.19506(14) 0.77674(17) 0.19904(14) 0.0324(7) Uani 1 1 d . . .
C48 C 0.15514(15) 0.84865(18) 0.19191(14) 0.0358(7) Uani 1 1 d . . .
H48 H 0.1411 0.8650 0.2252 0.043 Uiso 1 1 calc R . .
C49 C 0.13643(15) 0.89583(19) 0.13446(15) 0.0385(7) Uani 1 1 d . . .
H49 H 0.1104 0.9445 0.1308 0.046 Uiso 1 1 calc R . .
N50 N 0.15329(13) 0.87602(16) 0.08427(12) 0.0411(6) Uani 1 1 d . . .
C51 C 0.19018(17) 0.8053(2) 0.09127(16) 0.0463(8) Uani 1 1 d . . .
H51 H 0.2018 0.7892 0.0564 0.056 Uiso 1 1 calc R . .
C52 C 0.21202(16) 0.7550(2) 0.14693(15) 0.0423(8) Uani 1 1 d . . .
H52 H 0.2380 0.7067 0.1493 0.051 Uiso 1 1 calc R . .
N61 N 0.15765(15) 0.4818(2) 0.39979(19) 0.0699(9) Uani 1 1 d . . .
C62 C 0.15706(17) 0.4590(2) 0.3417(2) 0.0597(11) Uani 1 1 d . . .
H62 H 0.1997 0.4406 0.3411 0.072 Uiso 1 1 calc R . .
C63 C 0.09735(16) 0.4608(2) 0.28214(19) 0.0565(10) Uani 1 1 d . . .
H63 H 0.1001 0.4447 0.2427 0.068 Uiso 1 1 calc R . .
C64 C 0.03300(16) 0.4871(2) 0.2817(2) 0.0576(10) Uani 1 1 d . . .
C65 C 0.0335(2) 0.5116(3) 0.3405(3) 0.111(2) Uani 1 1 d . . .
H65 H -0.0083 0.5306 0.3425 0.134 Uiso 1 1 calc R . .
C66 C 0.0964(2) 0.5083(3) 0.3980(3) 0.120(2) Uani 1 1 d . . .
H66 H 0.0953 0.5260 0.4378 0.144 Uiso 1 1 calc R . .
H1A H 0.2653(18) 0.4858(18) 0.4788(14) 0.041(9) Uiso 1 1 d . . .
H1B H 0.3022(17) 0.556(2) 0.4638(17) 0.060(11) Uiso 1 1 d . . .
H1C H 0.3292(16) 0.469(2) 0.4735(15) 0.042(9) Uiso 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 0.0000 0.0000 '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'
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'
Cl Cl 0.1484 0.1585 '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
N1 B1 C21 107.0(2) . . ?
N1 B1 C11 106.6(2) . . ?
C21 B1 C11 112.7(2) . . ?
N1 B1 C31 105.5(2) . . ?
C21 B1 C31 113.1(2) . . ?
C11 B1 C31 111.4(2) . . ?
B1 N1 H1A 112.9(19) . . ?
B1 N1 H1B 112(2) . . ?
H1A N1 H1B 106(3) . . ?
B1 N1 H1C 112.9(19) . . ?
H1A N1 H1C 103(3) . . ?
H1B N1 H1C 109(3) . . ?
C12 C11 C16 113.2(3) . . ?
C12 C11 B1 124.0(3) . . ?
C16 C11 B1 122.8(3) . . ?
F12 C12 C11 120.1(3) . . ?
F12 C12 C13 115.7(3) . . ?
C11 C12 C13 124.2(4) . . ?
F13 C13 C14 120.5(4) . . ?
F13 C13 C12 120.4(4) . . ?
C14 C13 C12 119.1(4) . . ?
F14 C14 C15 120.7(5) . . ?
F14 C14 C13 120.2(5) . . ?
C15 C14 C13 119.1(3) . . ?
F15 C15 C16 120.7(5) . . ?
F15 C15 C14 119.3(4) . . ?
C16 C15 C14 120.1(4) . . ?
F16 C16 C15 116.6(3) . . ?
F16 C16 C11 119.2(3) . . ?
C15 C16 C11 124.2(4) . . ?
C26 C21 C22 112.6(2) . . ?
C26 C21 B1 121.2(2) . . ?
C22 C21 B1 126.2(2) . . ?
F22 C22 C23 115.6(2) . . ?
F22 C22 C21 120.5(2) . . ?
C23 C22 C21 123.9(3) . . ?
F23 C23 C24 119.3(3) . . ?
F23 C23 C22 120.2(3) . . ?
C24 C23 C22 120.5(3) . . ?
F24 C24 C23 121.0(3) . . ?
F24 C24 C25 120.6(3) . . ?
C23 C24 C25 118.4(3) . . ?
F25 C25 C26 121.4(3) . . ?
F25 C25 C24 119.7(3) . . ?
C26 C25 C24 118.8(3) . . ?
F26 C26 C25 115.8(3) . . ?
F26 C26 C21 118.6(2) . . ?
C25 C26 C21 125.7(3) . . ?
C36 C31 C32 113.0(3) . . ?
C36 C31 B1 126.8(2) . . ?
C32 C31 B1 120.2(2) . . ?
F32 C32 C33 116.0(3) . . ?
F32 C32 C31 119.0(2) . . ?
C33 C32 C31 125.1(3) . . ?
F33 C33 C34 120.1(3) . . ?
F33 C33 C32 121.0(3) . . ?
C34 C33 C32 119.0(3) . . ?
F34 C34 C33 120.5(3) . . ?
F34 C34 C35 120.0(3) . . ?
C33 C34 C35 119.5(3) . . ?
F35 C35 C34 119.9(3) . . ?
F35 C35 C36 120.9(3) . . ?
C34 C35 C36 119.1(3) . . ?
F36 C36 C35 115.0(3) . . ?
F36 C36 C31 120.7(2) . . ?
C35 C36 C31 124.4(3) . . ?
Cl72 C71 Cl73 109.9(4) . . ?
Cl72 C71 H71A 109.7 . . ?
Cl73 C71 H71A 109.7 . . ?
Cl72 C71 H71B 109.7 . . ?
Cl73 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
Cl72 Cl72 C71 81.4(4) 5_656 . ?
Cl72 Cl72 C71 64.5(3) 5_656 5_656 ?
C71 Cl72 C71 145.9(2) . 5_656 ?
C42 N41 C46 116.0(3) . . ?
N41 C42 C43 124.2(3) . . ?
N41 C42 H42 117.9 . . ?
C43 C42 H42 117.9 . . ?
C42 C43 C44 119.2(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 117.1(3) . . ?
C45 C44 C47 120.5(3) . . ?
C43 C44 C47 122.4(3) . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
N41 C46 C45 123.9(3) . . ?
N41 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
C52 C47 C48 117.4(3) . . ?
C52 C47 C44 121.2(3) . . ?
C48 C47 C44 121.3(3) . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
N50 C49 C48 124.1(3) . . ?
N50 C49 H49 117.9 . . ?
C48 C49 H49 117.9 . . ?
C49 N50 C51 116.1(3) . . ?
N50 C51 C52 124.0(3) . . ?
N50 C51 H51 118.0 . . ?
C52 C51 H51 118.0 . . ?
C47 C52 C51 119.5(3) . . ?
C47 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C66 N61 C62 115.8(4) . . ?
N61 C62 C63 124.1(3) . . ?
N61 C62 H62 118.0 . . ?
C63 C62 H62 118.0 . . ?
C62 C63 C64 119.2(4) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 117.1(3) . . ?
C65 C64 C64 122.6(4) . 2 ?
C63 C64 C64 120.3(5) . 2 ?
C64 C65 C66 119.8(4) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
N61 C66 C65 124.1(5) . . ?
N61 C66 H66 118.0 . . ?
C65 C66 H66 118.0 . . ?
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
B1 N1 1.600(4) . ?
B1 C21 1.631(4) . ?
B1 C11 1.633(4) . ?
B1 C31 1.648(4) . ?
N1 H1A 0.90(3) . ?
N1 H1B 0.93(4) . ?
N1 H1C 0.89(3) . ?
F12 C12 1.356(4) . ?
F13 C13 1.340(4) . ?
F14 C14 1.345(4) . ?
F15 C15 1.349(5) . ?
F16 C16 1.352(4) . ?
F22 C22 1.351(3) . ?
F23 C23 1.345(3) . ?
F24 C24 1.335(3) . ?
F25 C25 1.339(3) . ?
F26 C26 1.361(3) . ?
F32 C32 1.356(3) . ?
F33 C33 1.343(3) . ?
F34 C34 1.349(3) . ?
F35 C35 1.341(3) . ?
F36 C36 1.350(3) . ?
C11 C12 1.379(4) . ?
C11 C16 1.386(4) . ?
C12 C13 1.381(5) . ?
C13 C14 1.364(6) . ?
C14 C15 1.361(6) . ?
C15 C16 1.361(5) . ?
C21 C26 1.383(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.368(4) . ?
C23 C24 1.366(4) . ?
C24 C25 1.376(4) . ?
C25 C26 1.364(4) . ?
C31 C36 1.381(4) . ?
C31 C32 1.382(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.364(4) . ?
C34 C35 1.370(4) . ?
C35 C36 1.378(4) . ?
C71 Cl72 1.743(8) . ?
C71 Cl73 1.790(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
Cl72 Cl72 1.083(5) 5_656 ?
Cl72 C71 1.909(8) 5_656 ?
N41 C42 1.329(4) . ?
N41 C46 1.330(4) . ?
C42 C43 1.373(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(4) . ?
C44 C47 1.484(4) . ?
C45 C46 1.372(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.375(4) . ?
C47 C48 1.385(4) . ?
C48 C49 1.384(4) . ?
C48 H48 0.9300 . ?
C49 N50 1.327(4) . ?
C49 H49 0.9300 . ?
N50 C51 1.336(4) . ?
C51 C52 1.377(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
N61 C66 1.315(5) . ?
N61 C62 1.326(5) . ?
C62 C63 1.375(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.386(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.350(6) . ?
C64 C64 1.489(7) 2 ?
C65 C66 1.387(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
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
N1 H1A N61 0.90(3) 2.18(3) 2.941(4) 142(3) .
N1 H1B N41 0.93(4) 2.11(4) 3.001(4) 161(3) .
N1 H1C N50 0.89(3) 2.08(3) 2.942(4) 163(3) 4_545
N1 H1B F32 0.93(4) 2.36(3) 2.770(3) 106(2) .
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
N1 B1 C11 C12 -29.4(3) . . . . ?
C21 B1 C11 C12 87.7(3) . . . . ?
C31 B1 C11 C12 -144.0(3) . . . . ?
N1 B1 C11 C16 148.6(3) . . . . ?
C21 B1 C11 C16 -94.3(3) . . . . ?
C31 B1 C11 C16 34.0(3) . . . . ?
C16 C11 C12 F12 174.8(2) . . . . ?
B1 C11 C12 F12 -7.1(4) . . . . ?
C16 C11 C12 C13 -4.6(4) . . . . ?
B1 C11 C12 C13 173.5(3) . . . . ?
F12 C12 C13 F13 3.3(4) . . . . ?
C11 C12 C13 F13 -177.3(3) . . . . ?
F12 C12 C13 C14 -177.1(3) . . . . ?
C11 C12 C13 C14 2.4(5) . . . . ?
F13 C13 C14 F14 -0.6(5) . . . . ?
C12 C13 C14 F14 179.8(3) . . . . ?
F13 C13 C14 C15 -179.2(3) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
F14 C14 C15 F15 -0.8(5) . . . . ?
C13 C14 C15 F15 177.8(3) . . . . ?
F14 C14 C15 C16 179.4(3) . . . . ?
C13 C14 C15 C16 -2.0(5) . . . . ?
F15 C15 C16 F16 -2.7(4) . . . . ?
C14 C15 C16 F16 177.1(3) . . . . ?
F15 C15 C16 C11 179.6(3) . . . . ?
C14 C15 C16 C11 -0.6(5) . . . . ?
C12 C11 C16 F16 -173.9(2) . . . . ?
B1 C11 C16 F16 7.9(4) . . . . ?
C12 C11 C16 C15 3.7(4) . . . . ?
B1 C11 C16 C15 -174.4(3) . . . . ?
N1 B1 C21 C26 -46.6(3) . . . . ?
C11 B1 C21 C26 -163.5(2) . . . . ?
C31 B1 C21 C26 69.1(3) . . . . ?
N1 B1 C21 C22 132.5(3) . . . . ?
C11 B1 C21 C22 15.6(4) . . . . ?
C31 B1 C21 C22 -111.8(3) . . . . ?
C26 C21 C22 F22 -178.1(2) . . . . ?
B1 C21 C22 F22 2.8(4) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
B1 C21 C22 C23 -177.8(3) . . . . ?
F22 C22 C23 F23 0.0(4) . . . . ?
C21 C22 C23 F23 -179.4(3) . . . . ?
F22 C22 C23 C24 179.9(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
F23 C23 C24 F24 -1.2(4) . . . . ?
C22 C23 C24 F24 178.8(3) . . . . ?
F23 C23 C24 C25 178.6(3) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
F24 C24 C25 F25 0.7(4) . . . . ?
C23 C24 C25 F25 -179.1(3) . . . . ?
F24 C24 C25 C26 -179.9(3) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
F25 C25 C26 F26 2.0(4) . . . . ?
C24 C25 C26 F26 -177.4(3) . . . . ?
F25 C25 C26 C21 -178.8(3) . . . . ?
C24 C25 C26 C21 1.8(5) . . . . ?
C22 C21 C26 F26 176.6(2) . . . . ?
B1 C21 C26 F26 -4.2(4) . . . . ?
C22 C21 C26 C25 -2.6(4) . . . . ?
B1 C21 C26 C25 176.7(3) . . . . ?
N1 B1 C31 C36 128.0(3) . . . . ?
C21 B1 C31 C36 11.4(4) . . . . ?
C11 B1 C31 C36 -116.7(3) . . . . ?
N1 B1 C31 C32 -48.9(3) . . . . ?
C21 B1 C31 C32 -165.5(2) . . . . ?
C11 B1 C31 C32 66.4(3) . . . . ?
C36 C31 C32 F32 178.7(2) . . . . ?
B1 C31 C32 F32 -4.0(4) . . . . ?
C36 C31 C32 C33 -2.0(4) . . . . ?
B1 C31 C32 C33 175.3(3) . . . . ?
F32 C32 C33 F33 1.3(4) . . . . ?
C31 C32 C33 F33 -177.9(3) . . . . ?
F32 C32 C33 C34 -179.2(3) . . . . ?
C31 C32 C33 C34 1.5(5) . . . . ?
F33 C33 C34 F34 -0.6(5) . . . . ?
C32 C33 C34 F34 180.0(3) . . . . ?
F33 C33 C34 C35 179.3(3) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
F34 C34 C35 F35 -0.4(5) . . . . ?
C33 C34 C35 F35 179.7(3) . . . . ?
F34 C34 C35 C36 179.4(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
F35 C35 C36 F36 -0.8(4) . . . . ?
C34 C35 C36 F36 179.5(3) . . . . ?
F35 C35 C36 C31 179.6(3) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C32 C31 C36 F36 -178.3(3) . . . . ?
B1 C31 C36 F36 4.6(4) . . . . ?
C32 C31 C36 C35 1.4(4) . . . . ?
B1 C31 C36 C35 -175.7(3) . . . . ?
Cl73 C71 Cl72 Cl72 59.3(5) . . . 5_656 ?
Cl73 C71 Cl72 C71 59.3(5) . . . 5_656 ?
C46 N41 C42 C43 -0.1(5) . . . . ?
N41 C42 C43 C44 -1.0(5) . . . . ?
C42 C43 C44 C45 1.4(4) . . . . ?
C42 C43 C44 C47 -177.8(3) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C47 C44 C45 C46 178.4(3) . . . . ?
C42 N41 C46 C45 0.7(5) . . . . ?
C44 C45 C46 N41 -0.2(5) . . . . ?
C45 C44 C47 C52 38.5(4) . . . . ?
C43 C44 C47 C52 -142.4(3) . . . . ?
C45 C44 C47 C48 -139.6(3) . . . . ?
C43 C44 C47 C48 39.6(4) . . . . ?
C52 C47 C48 C49 -2.0(4) . . . . ?
C44 C47 C48 C49 176.1(3) . . . . ?
C47 C48 C49 N50 1.2(4) . . . . ?
C48 C49 N50 C51 0.5(4) . . . . ?
C49 N50 C51 C52 -1.5(4) . . . . ?
C48 C47 C52 C51 1.1(4) . . . . ?
C44 C47 C52 C51 -177.0(3) . . . . ?
N50 C51 C52 C47 0.6(5) . . . . ?
C66 N61 C62 C63 -0.8(6) . . . . ?
N61 C62 C63 C64 -0.7(5) . . . . ?
C62 C63 C64 C65 1.6(5) . . . . ?
C62 C63 C64 C64 -178.0(3) . . . 2 ?
C63 C64 C65 C66 -1.1(7) . . . . ?
C64 C64 C65 C66 178.5(4) 2 . . . ?
C62 N61 C66 C65 1.4(8) . . . . ?
C64 C65 C66 N61 -0.5(9) . . . . ?
