#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:17:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180070 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051640.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_7051640
loop_
_publ_author_name
'Tidmarsh, Ian S.'
'Taylor, Brian F.'
'Hardie, Michaele J.'
'Russo, Luca'
'Clegg, William'
'Ward, Michael D.'
_publ_section_title
;
 Further investigations into tetrahedral M4L6 cage complexes containing
 guest anions: new structures and NMR spectroscopic studies
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              366
_journal_paper_doi               10.1039/b816864d
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C30 H28 B2 Cd F8 N8 O4'
_chemical_formula_weight         850.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0291(3)
_cell_length_b                   13.6181(3)
_cell_length_c                   16.6842(3)
_cell_measurement_reflns_used    9195
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.39
_cell_volume                     3237.56(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57974
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0381
_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)+(0.0241P)²+8.8018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                7253
_reflns_number_total             7425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816864d.txt
_cod_data_source_block           imw1233p21c
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_sg_symbol_H-M      'P21/c '
_cod_database_code               7051640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.502746(14) 0.403878(16) 0.222332(13) 0.01715(7) Uani 1 1 d . . .
N11 N 0.44794(16) 0.41520(18) 0.32369(16) 0.0165(5) Uani 1 1 d . . .
C12 C 0.50590(19) 0.38483(19) 0.40805(18) 0.0148(5) Uani 1 1 d . . .
C13 C 0.4783(2) 0.3851(2) 0.47571(19) 0.0188(6) Uani 1 1 d . . .
H13 H 0.5202 0.3640 0.5349 0.023 Uiso 1 1 calc R . .
C15 C 0.3292(2) 0.4479(2) 0.3689(2) 0.0241(6) Uani 1 1 d . . .
H15 H 0.2675 0.4700 0.3538 0.029 Uiso 1 1 calc R . .
C14 C 0.3888(2) 0.4168(2) 0.4554(2) 0.0233(6) Uani 1 1 d . . .
H14 H 0.3684 0.4171 0.5006 0.028 Uiso 1 1 calc R . .
C16 C 0.3615(2) 0.4462(2) 0.3048(2) 0.0211(6) Uani 1 1 d . . .
H16 H 0.3210 0.4678 0.2454 0.025 Uiso 1 1 calc R . .
N21 N 0.70926(16) 0.30703(17) 0.39268(17) 0.0173(5) Uani 1 1 d . . .
N22 N 0.62120(16) 0.34361(17) 0.35672(16) 0.0158(4) Uani 1 1 d . . .
C23 C 0.59977(19) 0.35026(19) 0.42544(18) 0.0155(5) Uani 1 1 d . . .
C24 C 0.6749(2) 0.3179(2) 0.5057(2) 0.0205(6) Uani 1 1 d . . .
H24 H 0.6782 0.3155 0.5640 0.025 Uiso 1 1 calc R . .
C25 C 0.7428(2) 0.2902(2) 0.4816(2) 0.0220(6) Uani 1 1 d . . .
H25 H 0.8028 0.2639 0.5207 0.026 Uiso 1 1 calc R . .
C26 C 0.75531(19) 0.2830(2) 0.3363(2) 0.0193(6) Uani 1 1 d . . .
H26A H 0.7107 0.2951 0.2723 0.023 Uiso 1 1 calc R . .
H26B H 0.7716 0.2123 0.3430 0.023 Uiso 1 1 calc R . .
N31 N 0.42446(16) 0.36473(17) 0.07392(15) 0.0147(4) Uani 1 1 d . . .
C32 C 0.47400(19) 0.37070(19) 0.02637(18) 0.0148(5) Uani 1 1 d . . .
C33 C 0.4347(2) 0.3470(2) -0.06441(19) 0.0182(5) Uani 1 1 d . . .
H33 H 0.4707 0.3518 -0.0963 0.022 Uiso 1 1 calc R . .
C34 C 0.3424(2) 0.3163(2) -0.10769(19) 0.0201(6) Uani 1 1 d . . .
H34 H 0.3144 0.2988 -0.1697 0.024 Uiso 1 1 calc R . .
C35 C 0.2907(2) 0.3110(2) -0.06002(19) 0.0200(6) Uani 1 1 d . . .
H35 H 0.2269 0.2909 -0.0887 0.024 Uiso 1 1 calc R . .
C36 C 0.3348(2) 0.3361(2) 0.03049(19) 0.0178(5) Uani 1 1 d . . .
H36 H 0.2997 0.3327 0.0633 0.021 Uiso 1 1 calc R . .
N41 N 0.69373(16) 0.45806(18) 0.19105(16) 0.0179(5) Uani 1 1 d . . .
N42 N 0.60348(16) 0.43156(17) 0.16267(16) 0.0156(4) Uani 1 1 d . . .
C43 C 0.5712(2) 0.4048(2) 0.07606(19) 0.0159(5) Uani 1 1 d . . .
C44 C 0.6418(2) 0.4155(2) 0.0493(2) 0.0187(5) Uani 1 1 d . . .
H44 H 0.6374 0.4025 -0.0085 0.022 Uiso 1 1 calc R . .
C45 C 0.7185(2) 0.4487(2) 0.1244(2) 0.0202(6) Uani 1 1 d . . .
H45 H 0.7785 0.4626 0.1287 0.024 Uiso 1 1 calc R . .
C46 C 0.74855(19) 0.4964(2) 0.28236(19) 0.0186(5) Uani 1 1 d . . .
H46A H 0.7110 0.4908 0.3156 0.022 Uiso 1 1 calc R . .
H46B H 0.7615 0.5670 0.2788 0.022 Uiso 1 1 calc R . .
C51 C 0.9294(2) 0.2999(2) 0.4120(2) 0.0215(6) Uani 1 1 d . . .
H51 H 0.9316 0.2334 0.4298 0.026 Uiso 1 1 calc R . .
C52 C 0.84379(19) 0.3430(2) 0.3612(2) 0.0188(5) Uani 1 1 d . . .
C53 C 0.84044(19) 0.4429(2) 0.33404(19) 0.0173(5) Uani 1 1 d . . .
C54 C 0.9221(2) 0.4941(2) 0.35768(19) 0.0185(5) Uani 1 1 d . . .
H54 H 0.9190 0.5601 0.3381 0.022 Uiso 1 1 calc R . .
C55 C 1.0111(2) 0.4504(2) 0.41075(19) 0.0188(5) Uani 1 1 d . . .
C56 C 1.0152(2) 0.3521(2) 0.4388(2) 0.0200(6) Uani 1 1 d . . .
C61 C 1.0958(2) 0.5041(2) 0.4381(2) 0.0204(6) Uani 1 1 d . . .
H61 H 1.0936 0.5701 0.4188 0.025 Uiso 1 1 calc R . .
C62 C 1.1802(2) 0.4613(2) 0.4920(2) 0.0225(6) Uani 1 1 d . . .
H62 H 1.2364 0.4979 0.5100 0.027 Uiso 1 1 calc R . .
C63 C 1.1846(2) 0.3637(2) 0.5211(2) 0.0241(6) Uani 1 1 d . . .
H63 H 1.2437 0.3351 0.5595 0.029 Uiso 1 1 calc R . .
C64 C 1.1041(2) 0.3092(2) 0.4945(2) 0.0245(6) Uani 1 1 d . . .
H64 H 1.1079 0.2429 0.5133 0.029 Uiso 1 1 calc R . .
B11 B 0.5159(2) 0.6397(2) 0.2776(2) 0.0199(6) Uani 1 1 d . . .
F12 F 0.46752(14) 0.57922(14) 0.20005(13) 0.0291(4) Uani 1 1 d . . .
F13 F 0.58739(12) 0.58170(13) 0.34258(12) 0.0242(4) Uani 1 1 d . . .
F14 F 0.55731(14) 0.72065(13) 0.25754(13) 0.0270(4) Uani 1 1 d . . .
F15 F 0.45582(13) 0.67421(14) 0.31016(12) 0.0258(4) Uani 1 1 d . . .
B21 B 0.1740(3) 0.5083(3) 0.0460(2) 0.0236(7) Uani 1 1 d . . .
F22 F 0.26122(16) 0.55592(18) 0.08355(16) 0.0438(5) Uani 1 1 d . . .
F23 F 0.14696(15) 0.48544(18) -0.04357(14) 0.0385(5) Uani 1 1 d . . .
F24 F 0.10772(17) 0.56875(17) 0.05242(15) 0.0417(5) Uani 1 1 d . . .
F25 F 0.18367(15) 0.42284(15) 0.09461(14) 0.0341(5) Uani 1 1 d . . .
O11S O 0.0965(2) 0.7260(3) 0.3066(2) 0.0610(9) Uani 1 1 d . . .
O12S O 0.1829(2) 0.6317(3) 0.2722(2) 0.0509(8) Uani 1 1 d . . .
N13S N 0.1068(2) 0.6583(2) 0.2632(2) 0.0363(7) Uani 1 1 d . . .
C14S C 0.0222(3) 0.6066(4) 0.1980(3) 0.0485(10) Uani 1 1 d . . .
H14A H 0.0305 0.5868 0.1457 0.073 Uiso 1 1 calc R . .
H14B H -0.0322 0.6503 0.1785 0.073 Uiso 1 1 calc R . .
H14C H 0.0119 0.5481 0.2266 0.073 Uiso 1 1 calc R . .
O21S O 0.1276(2) 0.2320(2) 0.2251(2) 0.0560(8) Uani 1 1 d . . .
O22S O 0.1056(3) 0.3609(3) 0.2842(2) 0.0663(10) Uani 1 1 d . . .
N23S N 0.0871(2) 0.3095(2) 0.2170(2) 0.0393(7) Uani 1 1 d . . .
C24S C 0.0186(3) 0.3444(4) 0.1304(3) 0.0475(10) Uani 1 1 d . . .
H24A H 0.0492 0.3876 0.1048 0.071 Uiso 1 1 calc R . .
H24B H -0.0303 0.3810 0.1374 0.071 Uiso 1 1 calc R . .
H24C H -0.0097 0.2884 0.0901 0.071 Uiso 1 1 calc R . .
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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N11 Cd1 N31 128.93(8) . . ?
N11 Cd1 N42 156.66(9) . . ?
N31 Cd1 N42 73.20(8) . . ?
N11 Cd1 N22 74.08(8) . . ?
N31 Cd1 N22 140.26(8) . . ?
N42 Cd1 N22 92.89(8) . . ?
N11 Cd1 F12 84.51(8) . . ?
N31 Cd1 F12 95.16(7) . . ?
N42 Cd1 F12 86.13(7) . . ?
N22 Cd1 F12 121.44(7) . . ?
C16 N11 C12 119.1(2) . . ?
C16 N11 Cd1 124.4(2) . . ?
C12 N11 Cd1 116.50(18) . . ?
N11 C12 C13 121.6(3) . . ?
N11 C12 C23 117.2(2) . . ?
C13 C12 C23 121.2(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C14 C15 C16 118.4(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N11 C16 C15 122.4(3) . . ?
N11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C25 N21 N22 111.2(2) . . ?
C25 N21 C26 126.9(2) . . ?
N22 N21 C26 121.7(2) . . ?
C23 N22 N21 105.6(2) . . ?
C23 N22 Cd1 112.61(18) . . ?
N21 N22 Cd1 141.64(18) . . ?
N22 C23 C24 110.6(2) . . ?
N22 C23 C12 119.4(2) . . ?
C24 C23 C12 130.0(3) . . ?
C25 C24 C23 104.8(3) . . ?
C25 C24 H24 127.6 . . ?
C23 C24 H24 127.6 . . ?
N21 C25 C24 107.8(3) . . ?
N21 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
N21 C26 C52 112.6(2) . . ?
N21 C26 H26A 109.1 . . ?
C52 C26 H26A 109.1 . . ?
N21 C26 H26B 109.1 . . ?
C52 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C36 N31 C32 118.1(2) . . ?
C36 N31 Cd1 125.46(18) . . ?
C32 N31 Cd1 116.40(18) . . ?
N31 C32 C33 122.0(3) . . ?
N31 C32 C43 116.3(2) . . ?
C33 C32 C43 121.7(2) . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
N31 C36 C35 123.3(3) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C45 N41 N42 111.0(2) . . ?
C45 N41 C46 129.0(2) . . ?
N42 N41 C46 119.8(2) . . ?
C43 N42 N41 105.8(2) . . ?
C43 N42 Cd1 115.07(18) . . ?
N41 N42 Cd1 138.59(18) . . ?
N42 C43 C44 110.2(3) . . ?
N42 C43 C32 118.7(2) . . ?
C44 C43 C32 131.1(3) . . ?
C45 C44 C43 105.1(3) . . ?
C45 C44 H44 127.5 . . ?
C43 C44 H44 127.5 . . ?
N41 C45 C44 107.8(2) . . ?
N41 C45 H45 126.1 . . ?
C44 C45 H45 126.1 . . ?
N41 C46 C53 112.7(2) . . ?
N41 C46 H46A 109.1 . . ?
C53 C46 H46A 109.1 . . ?
N41 C46 H46B 109.1 . . ?
C53 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C52 C51 C56 122.0(3) . . ?
C52 C51 H51 119.0 . . ?
C56 C51 H51 119.0 . . ?
C51 C52 C53 119.1(3) . . ?
C51 C52 C26 118.9(3) . . ?
C53 C52 C26 122.1(2) . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 C46 118.1(3) . . ?
C52 C53 C46 121.8(2) . . ?
C53 C54 C55 121.3(3) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C56 C55 C61 119.4(3) . . ?
C56 C55 C54 119.0(3) . . ?
C61 C55 C54 121.6(3) . . ?
C55 C56 C64 119.1(3) . . ?
C55 C56 C51 118.5(3) . . ?
C64 C56 C51 122.4(3) . . ?
C62 C61 C55 120.3(3) . . ?
C62 C61 H61 119.9 . . ?
C55 C61 H61 119.9 . . ?
C61 C62 C63 120.6(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 120.5(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C56 120.1(3) . . ?
C63 C64 H64 119.9 . . ?
C56 C64 H64 119.9 . . ?
F15 B11 F13 110.9(2) . . ?
F15 B11 F14 108.4(3) . . ?
F13 B11 F14 108.6(3) . . ?
F15 B11 F12 111.3(3) . . ?
F13 B11 F12 106.8(2) . . ?
F14 B11 F12 110.9(2) . . ?
B11 F12 Cd1 115.73(17) . . ?
F25 B21 F24 109.7(3) . . ?
F25 B21 F23 109.8(3) . . ?
F24 B21 F23 110.1(3) . . ?
F25 B21 F22 107.8(3) . . ?
F24 B21 F22 109.4(3) . . ?
F23 B21 F22 109.9(3) . . ?
O12S N13S O11S 123.2(4) . . ?
O12S N13S C14S 118.9(4) . . ?
O11S N13S C14S 117.9(3) . . ?
N13S C14S H14A 109.5 . . ?
N13S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
N13S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
O21S N23S O22S 119.8(4) . . ?
O21S N23S C24S 121.5(4) . . ?
O22S N23S C24S 118.7(4) . . ?
N23S C24S H24A 109.5 . . ?
N23S C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
N23S C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
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
Cd1 N11 2.240(2) . ?
Cd1 N31 2.268(2) . ?
Cd1 N42 2.283(2) . ?
Cd1 N22 2.325(2) . ?
Cd1 F12 2.4426(19) . ?
N11 C16 1.340(4) . ?
N11 C12 1.348(4) . ?
C12 C13 1.388(4) . ?
C12 C23 1.473(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C15 C14 1.383(5) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
N21 C25 1.346(4) . ?
N21 N22 1.351(3) . ?
N21 C26 1.474(4) . ?
N22 C23 1.342(3) . ?
C23 C24 1.401(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C52 1.521(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N31 C36 1.337(4) . ?
N31 C32 1.358(3) . ?
C32 C33 1.386(4) . ?
C32 C43 1.466(4) . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N41 C45 1.348(4) . ?
N41 N42 1.349(3) . ?
N41 C46 1.463(4) . ?
N42 C43 1.343(4) . ?
C43 C44 1.401(4) . ?
C44 C45 1.370(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C53 1.510(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C52 1.371(4) . ?
C51 C56 1.425(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.427(4) . ?
C53 C54 1.372(4) . ?
C54 C55 1.421(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.410(4) . ?
C55 C61 1.420(4) . ?
C56 C64 1.422(4) . ?
C61 C62 1.366(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.407(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
B11 F15 1.387(4) . ?
B11 F13 1.404(4) . ?
B11 F14 1.404(4) . ?
B11 F12 1.427(4) . ?
B21 F25 1.386(4) . ?
B21 F24 1.387(4) . ?
B21 F23 1.387(4) . ?
B21 F22 1.402(4) . ?
O11S N13S 1.229(4) . ?
O12S N13S 1.213(4) . ?
N13S C14S 1.472(5) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
O21S N23S 1.214(4) . ?
O22S N23S 1.237(5) . ?
N23S C24S 1.437(5) . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N31 Cd1 N11 C16 -33.9(3) . . . . ?
N42 Cd1 N11 C16 125.1(3) . . . . ?
N22 Cd1 N11 C16 -176.8(2) . . . . ?
F12 Cd1 N11 C16 58.3(2) . . . . ?
N31 Cd1 N11 C12 143.49(18) . . . . ?
N42 Cd1 N11 C12 -57.5(3) . . . . ?
N22 Cd1 N11 C12 0.60(19) . . . . ?
F12 Cd1 N11 C12 -124.3(2) . . . . ?
C16 N11 C12 C13 -0.1(4) . . . . ?
Cd1 N11 C12 C13 -177.7(2) . . . . ?
C16 N11 C12 C23 179.3(2) . . . . ?
Cd1 N11 C12 C23 1.7(3) . . . . ?
N11 C12 C13 C14 0.5(4) . . . . ?
C23 C12 C13 C14 -178.9(2) . . . . ?
C16 C15 C14 C13 0.1(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C12 N11 C16 C15 -0.2(4) . . . . ?
Cd1 N11 C16 C15 177.1(2) . . . . ?
C14 C15 C16 N11 0.3(5) . . . . ?
C25 N21 N22 C23 0.4(3) . . . . ?
C26 N21 N22 C23 175.9(2) . . . . ?
C25 N21 N22 Cd1 176.1(2) . . . . ?
C26 N21 N22 Cd1 -8.4(4) . . . . ?
N11 Cd1 N22 C23 -2.99(18) . . . . ?
N31 Cd1 N22 C23 -135.75(18) . . . . ?
N42 Cd1 N22 C23 157.33(19) . . . . ?
F12 Cd1 N22 C23 70.1(2) . . . . ?
N11 Cd1 N22 N21 -178.5(3) . . . . ?
N31 Cd1 N22 N21 48.7(3) . . . . ?
N42 Cd1 N22 N21 -18.2(3) . . . . ?
F12 Cd1 N22 N21 -105.4(3) . . . . ?
N21 N22 C23 C24 0.1(3) . . . . ?
Cd1 N22 C23 C24 -176.96(18) . . . . ?
N21 N22 C23 C12 -177.9(2) . . . . ?
Cd1 N22 C23 C12 5.0(3) . . . . ?
N11 C12 C23 N22 -4.8(4) . . . . ?
C13 C12 C23 N22 174.7(2) . . . . ?
N11 C12 C23 C24 177.7(3) . . . . ?
C13 C12 C23 C24 -2.9(4) . . . . ?
N22 C23 C24 C25 -0.6(3) . . . . ?
C12 C23 C24 C25 177.1(3) . . . . ?
N22 N21 C25 C24 -0.8(3) . . . . ?
C26 N21 C25 C24 -176.0(3) . . . . ?
C23 C24 C25 N21 0.8(3) . . . . ?
C25 N21 C26 C52 -66.7(4) . . . . ?
N22 N21 C26 C52 118.6(3) . . . . ?
N11 Cd1 N31 C36 -5.3(3) . . . . ?
N42 Cd1 N31 C36 -176.8(2) . . . . ?
N22 Cd1 N31 C36 109.5(2) . . . . ?
F12 Cd1 N31 C36 -92.4(2) . . . . ?
N11 Cd1 N31 C32 175.10(17) . . . . ?
N42 Cd1 N31 C32 3.62(18) . . . . ?
N22 Cd1 N31 C32 -70.1(2) . . . . ?
F12 Cd1 N31 C32 88.00(19) . . . . ?
C36 N31 C32 C33 -0.8(4) . . . . ?
Cd1 N31 C32 C33 178.8(2) . . . . ?
C36 N31 C32 C43 178.5(2) . . . . ?
Cd1 N31 C32 C43 -1.9(3) . . . . ?
N31 C32 C33 C34 -0.1(4) . . . . ?
C43 C32 C33 C34 -179.4(2) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C32 N31 C36 C35 0.9(4) . . . . ?
Cd1 N31 C36 C35 -178.7(2) . . . . ?
C34 C35 C36 N31 -0.1(4) . . . . ?
C45 N41 N42 C43 0.1(3) . . . . ?
C46 N41 N42 C43 176.8(2) . . . . ?
C45 N41 N42 Cd1 170.9(2) . . . . ?
C46 N41 N42 Cd1 -12.4(4) . . . . ?
N11 Cd1 N42 C43 -168.1(2) . . . . ?
N31 Cd1 N42 C43 -5.06(18) . . . . ?
N22 Cd1 N42 C43 137.04(19) . . . . ?
F12 Cd1 N42 C43 -101.63(19) . . . . ?
N11 Cd1 N42 N41 21.6(4) . . . . ?
N31 Cd1 N42 N41 -175.3(3) . . . . ?
N22 Cd1 N42 N41 -33.2(3) . . . . ?
F12 Cd1 N42 N41 88.1(3) . . . . ?
N41 N42 C43 C44 -0.6(3) . . . . ?
Cd1 N42 C43 C44 -173.91(18) . . . . ?
N41 N42 C43 C32 179.3(2) . . . . ?
Cd1 N42 C43 C32 6.0(3) . . . . ?
N31 C32 C43 N42 -2.8(4) . . . . ?
C33 C32 C43 N42 176.5(3) . . . . ?
N31 C32 C43 C44 177.1(3) . . . . ?
C33 C32 C43 C44 -3.6(5) . . . . ?
N42 C43 C44 C45 0.8(3) . . . . ?
C32 C43 C44 C45 -179.1(3) . . . . ?
N42 N41 C45 C44 0.4(3) . . . . ?
C46 N41 C45 C44 -175.9(3) . . . . ?
C43 C44 C45 N41 -0.7(3) . . . . ?
C45 N41 C46 C53 -56.4(4) . . . . ?
N42 N41 C46 C53 127.6(3) . . . . ?
C56 C51 C52 C53 0.3(5) . . . . ?
C56 C51 C52 C26 -179.1(3) . . . . ?
N21 C26 C52 C51 101.9(3) . . . . ?
N21 C26 C52 C53 -77.5(3) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C26 C52 C53 C54 -179.7(3) . . . . ?
C51 C52 C53 C46 -176.6(3) . . . . ?
C26 C52 C53 C46 2.8(4) . . . . ?
N41 C46 C53 C54 114.6(3) . . . . ?
N41 C46 C53 C52 -67.9(3) . . . . ?
C52 C53 C54 C55 -1.3(4) . . . . ?
C46 C53 C54 C55 176.3(3) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C53 C54 C55 C61 -177.7(3) . . . . ?
C61 C55 C56 C64 0.4(4) . . . . ?
C54 C55 C56 C64 -177.9(3) . . . . ?
C61 C55 C56 C51 178.9(3) . . . . ?
C54 C55 C56 C51 0.6(4) . . . . ?
C52 C51 C56 C55 -1.0(5) . . . . ?
C52 C51 C56 C64 177.4(3) . . . . ?
C56 C55 C61 C62 -0.8(4) . . . . ?
C54 C55 C61 C62 177.5(3) . . . . ?
C55 C61 C62 C63 0.0(4) . . . . ?
C61 C62 C63 C64 1.1(5) . . . . ?
C62 C63 C64 C56 -1.5(5) . . . . ?
C55 C56 C64 C63 0.7(5) . . . . ?
C51 C56 C64 C63 -177.7(3) . . . . ?
F15 B11 F12 Cd1 -108.6(2) . . . . ?
F13 B11 F12 Cd1 12.5(3) . . . . ?
F14 B11 F12 Cd1 130.6(2) . . . . ?
N11 Cd1 F12 B11 60.27(19) . . . . ?
N31 Cd1 F12 B11 -171.04(19) . . . . ?
N42 Cd1 F12 B11 -98.32(19) . . . . ?
N22 Cd1 F12 B11 -7.3(2) . . . . ?
