#------------------------------------------------------------------------------
#$Date: 2017-04-04 16:06:50 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345281.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_4345281
loop_
_publ_author_name
'Bertocco, Philipp'
'Derendorf, Janis'
'Jenne, Carsten'
'Kirsch, Christoph'
_publ_section_title
;
 Improving the Solubility of Halogenated 1-Ammonio-closo-dodecaborate
 Anions.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3459
_journal_page_last               3466
_journal_paper_doi               10.1021/acs.inorgchem.6b03006
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C9 H25 B12 Cl6.4 N, C2 H3 N, C3 H9 N'
_chemical_formula_sum            'C14 H37 B12 Cl6.39 N3'
_chemical_formula_weight         603.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.741(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1599(3)
_cell_length_b                   12.6988(4)
_cell_length_c                   13.4526(4)
_cell_measurement_reflns_used    3557
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.1290
_cell_measurement_theta_min      2.5930
_cell_volume                     1710.61(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 16.2705
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   25.00   1.0000   20.4350
omega____ theta____ kappa____ phi______ frames
    -       15.4367  -57.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   82.00   1.0000   20.4350
omega____ theta____ kappa____ phi______ frames
    -       15.4367   19.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega   45.00   72.00   1.0000   20.4350
omega____ theta____ kappa____ phi______ frames
    -       15.4367   57.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00    0.00   1.0000   20.4350
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   18.00   1.0000   20.4350
omega____ theta____ kappa____ phi______ frames
    -       15.4367  -57.0000  -30.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0439723000
_diffrn_orient_matrix_UB_12      0.0435193000
_diffrn_orient_matrix_UB_13      0.0101607000
_diffrn_orient_matrix_UB_21      0.0190113000
_diffrn_orient_matrix_UB_22      -0.0175322000
_diffrn_orient_matrix_UB_23      0.0504616000
_diffrn_orient_matrix_UB_31      0.0521621000
_diffrn_orient_matrix_UB_32      -0.0302865000
_diffrn_orient_matrix_UB_33      -0.0146514000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2811
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.994
_diffrn_reflns_theta_max         23.994
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       plate
_exptl_crystal_F_000             621
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0509P)²+12.0343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2595
_reflns_number_total             2811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03006_si_004.cif
_cod_data_source_block           256e6nme
_cod_depositor_comments
'Adding full bibliography for 4345279--4345283.cif.'
_cod_original_cell_volume        1710.60(9)
_cod_database_code               4345281
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(B5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H2A(0.5) H2B(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
 C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C9(0.5) N3(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5)
4.a Riding coordinates:
 B3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C),
 C7(H7A,H7B,H7C)
4.d Boron cage BH refined with riding coordinates:
 B2(H2)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Cl4 Cl 0.1909(5) 0.2500 0.1190(3) 0.0261(18) Uani 0.396(9) 2 d S T P . .
Cl7 Cl 0.48664(15) 0.10468(12) 0.07832(10) 0.0339(4) Uani 1 1 d . . . . .
Cl6 Cl 0.67161(17) 0.01665(14) 0.32126(12) 0.0457(5) Uani 1 1 d . . . . .
Cl5 Cl 0.78627(19) 0.2500 0.46850(15) 0.0443(7) Uani 1 2 d S T P . .
Cl8 Cl 0.7822(2) 0.2500 0.19672(17) 0.0487(7) Uani 1 2 d S T P . .
N1 N 0.2080(5) 0.2500 0.3958(4) 0.0183(13) Uani 1 2 d S T P . .
C4 C 0.1222(5) 0.3457(4) 0.3584(4) 0.0229(12) Uani 1 1 d . . . . .
H4A H 0.1213 0.3527 0.2865 0.027 Uiso 1 1 calc R . . . .
H4B H 0.0313 0.3313 0.3676 0.027 Uiso 1 1 calc R . . . .
C5 C 0.1634(5) 0.4512(5) 0.4076(4) 0.0295(13) Uani 1 1 d . . . . .
H5A H 0.2591 0.4610 0.4133 0.035 Uiso 1 1 calc R . . . .
H5B H 0.1405 0.4540 0.4747 0.035 Uiso 1 1 calc R . . . .
C6 C 0.0893(7) 0.5369(6) 0.3414(5) 0.051(2) Uani 1 1 d . . . . .
H6A H 0.1160 0.5356 0.2763 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.1103 0.6044 0.3722 0.077 Uiso 1 1 calc GR . . . .
H6C H -0.0051 0.5248 0.3339 0.077 Uiso 1 1 calc GR . . . .
C1 C 0.2415(7) 0.2500 0.5105(5) 0.0193(16) Uani 1 2 d S T P . .
H1A H 0.2952 0.3117 0.5321 0.023 Uiso 0.5 1 calc R . . . .
H1B H 0.2952 0.1883 0.5321 0.023 Uiso 0.5 1 calc R . . . .
C2 C 0.1185(7) 0.2500 0.5632(6) 0.029(2) Uani 1 2 d S T P . .
H2A H 0.0645 0.3119 0.5432 0.035 Uiso 0.5 1 calc R . . . .
H2B H 0.0645 0.1881 0.5432 0.035 Uiso 0.5 1 calc R . . . .
C3 C 0.1630(8) 0.2500 0.6772(6) 0.0230(17) Uani 1 2 d S T P . .
H3A H 0.2271 0.1949 0.6957 0.035 Uiso 0.5 1 calc GR . . A -1
H3B H 0.0870 0.2384 0.7096 0.035 Uiso 0.5 1 calc GR . . A -1
H3C H 0.2027 0.3167 0.6981 0.035 Uiso 0.5 1 calc GR . . A -1
B1 B 0.3432(7) 0.2500 0.3483(6) 0.0124(16) Uani 1 2 d S T P . .
B4 B 0.3412(8) 0.2500 0.2140(6) 0.0151(17) Uani 1 2 d S T P . .
B3 B 0.3970(6) 0.1360(5) 0.2870(4) 0.0173(12) Uani 1 1 d . . . . .
H3 H 0.3395 0.0622 0.2794 0.021 Uiso 1 1 d R . . . .
B2 B 0.4879(5) 0.1796(5) 0.4066(4) 0.0180(13) Uani 1 1 d . . . . .
H2 H 0.4891 0.1339 0.4762 0.022 Uiso 1 1 calc R . . . .
B7 B 0.4856(6) 0.1803(5) 0.1912(4) 0.0204(13) Uani 1 1 d . . . . .
B6 B 0.5748(6) 0.1373(5) 0.3098(4) 0.0241(14) Uani 1 1 d . . . . .
B5 B 0.6296(8) 0.2500 0.3820(6) 0.0213(18) Uani 1 2 d S TU P . .
B8 B 0.6296(9) 0.2500 0.2492(6) 0.024(2) Uani 1 2 d S T P . .
C10 C 0.8301(10) 0.5456(11) 0.0852(7) 0.028(3) Uani 0.5 1 d . U . B 1
H10A H 0.7574 0.5943 0.0684 0.042 Uiso 0.5 1 calc GR . . B 1
H10B H 0.9130 0.5836 0.0963 0.042 Uiso 0.5 1 calc GR . . B 1
H10C H 0.8203 0.5080 0.1454 0.042 Uiso 0.5 1 calc GR . . B 1
C9 C 0.8296(16) 0.4749(15) 0.0065(13) 0.062(4) Uani 0.5 1 d . U . B 1
N3 N 0.8246(19) 0.4183(14) -0.0665(14) 0.092(5) Uani 0.5 1 d . U . B 1
N2 N 0.3594(8) 0.7500 0.1977(6) 0.042(2) Uani 1 2 d S T P . .
C8 C 0.359(3) 0.7500 0.2984(16) 0.179(10) Uani 1 2 d S TU P . .
H8A H 0.2693 0.7424 0.3106 0.269 Uiso 0.5 1 calc GR . . C -1
H8B H 0.3958 0.8152 0.3269 0.269 Uiso 0.5 1 calc GR . . C -1
H8C H 0.4124 0.6924 0.3290 0.269 Uiso 0.5 1 calc GR . . C -1
C7 C 0.423(2) 0.6662(14) 0.1621(18) 0.223(9) Uani 1 1 d . U . . .
H7A H 0.5044 0.6901 0.1420 0.334 Uiso 1 1 calc GR . . . .
H7B H 0.3662 0.6358 0.1052 0.334 Uiso 1 1 calc GR . . . .
H7C H 0.4436 0.6143 0.2143 0.334 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C4 N1 C4 105.1(5) . 4_565
C4 N1 B1 110.3(3) 4_565 .
C4 N1 B1 110.3(3) . .
C1 N1 C4 110.5(3) . .
C1 N1 C4 110.5(3) . 4_565
C1 N1 B1 110.1(5) . .
N1 C4 H4A 108.0 . .
N1 C4 H4B 108.0 . .
H4A C4 H4B 107.2 . .
C5 C4 N1 117.2(4) . .
C5 C4 H4A 108.0 . .
C5 C4 H4B 108.0 . .
C4 C5 H5A 110.2 . .
C4 C5 H5B 110.2 . .
C4 C5 C6 107.6(5) . .
H5A C5 H5B 108.5 . .
C6 C5 H5A 110.2 . .
C6 C5 H5B 110.2 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C1 H1A 108.7 . .
N1 C1 H1B 108.7 . .
N1 C1 C2 114.0(6) . .
H1A C1 H1B 107.6 . .
C2 C1 H1A 108.7 . .
C2 C1 H1B 108.7 . .
C1 C2 H2A 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
C3 C2 C1 109.8(6) . .
C3 C2 H2A 109.7 . .
C3 C2 H2B 109.7 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 B1 B4 122.1(5) . .
N1 B1 B3 121.9(3) . 4_565
N1 B1 B3 121.9(3) . .
N1 B1 B2 121.3(5) . 4_565
N1 B1 B2 121.3(5) . .
B3 B1 B4 59.6(3) . .
B3 B1 B4 59.6(3) 4_565 .
B3 B1 B3 107.5(5) 4_565 .
B2 B1 B4 108.0(4) 4_565 .
B2 B1 B4 108.0(4) . .
B2 B1 B3 60.4(3) 4_565 4_565
B2 B1 B3 60.4(3) . .
B2 B1 B3 108.3(4) 4_565 .
B2 B1 B3 108.3(4) . 4_565
B2 B1 B2 60.1(4) 4_565 .
B1 B4 Cl4 124.8(5) . .
B3 B4 Cl4 122.5(3) . .
B3 B4 Cl4 122.5(3) 4_565 .
B3 B4 B1 60.0(3) 4_565 .
B3 B4 B1 60.0(3) . .
B3 B4 B3 108.2(5) 4_565 .
B7 B4 Cl4 119.8(4) 4_565 .
B7 B4 Cl4 119.8(4) . .
B7 B4 B1 107.6(5) . .
B7 B4 B1 107.6(5) 4_565 .
B7 B4 B3 107.6(5) 4_565 .
B7 B4 B3 107.6(5) . 4_565
B7 B4 B3 59.9(3) . .
B7 B4 B3 59.9(3) 4_565 4_565
B7 B4 B7 59.5(5) 4_565 .
B1 B3 H3 122.2 . .
B1 B3 B2 59.5(3) . .
B4 B3 B1 60.4(4) . .
B4 B3 H3 121.7 . .
B4 B3 B2 108.0(4) . .
B2 B3 H3 122.0 . .
B7 B3 B1 107.9(4) . .
B7 B3 B4 59.9(4) . .
B7 B3 H3 121.8 . .
B7 B3 B2 107.6(4) . .
B6 B3 B1 107.0(4) . .
B6 B3 B4 107.7(4) . .
B6 B3 H3 122.1 . .
B6 B3 B2 59.4(3) . .
B6 B3 B7 60.0(3) . .
B1 B2 B3 60.1(3) . .
B1 B2 B2 59.9(2) . 4_565
B1 B2 H2 121.8 . .
B3 B2 H2 121.8 . .
B2 B2 B3 107.9(3) 4_565 .
B2 B2 H2 121.8 4_565 .
B6 B2 B1 107.7(4) . .
B6 B2 B3 59.7(3) . .
B6 B2 B2 107.6(3) . 4_565
B6 B2 H2 122.0 . .
B5 B2 B1 107.5(4) . .
B5 B2 B3 107.4(4) . .
B5 B2 B2 59.7(2) . 4_565
B5 B2 H2 122.2 . .
B5 B2 B6 59.7(3) . .
B4 B7 Cl7 122.2(4) . .
B3 B7 Cl7 121.2(4) . .
B3 B7 B4 60.1(3) . .
B7 B7 Cl7 122.3(2) 4_565 .
B7 B7 B4 60.3(2) 4_565 .
B7 B7 B3 108.4(3) 4_565 .
B7 B7 B6 107.8(3) 4_565 .
B7 B7 B8 60.1(2) 4_565 .
B6 B7 Cl7 121.2(4) . .
B6 B7 B4 107.8(4) . .
B6 B7 B3 59.9(3) . .
B8 B7 Cl7 121.0(4) . .
B8 B7 B4 108.5(4) . .
B8 B7 B3 108.6(4) . .
B8 B7 B6 60.2(3) . .
B3 B6 Cl6 121.8(4) . .
B3 B6 B7 60.1(3) . .
B3 B6 B8 108.4(5) . .
B2 B6 Cl6 121.5(4) . .
B2 B6 B3 60.9(3) . .
B2 B6 B7 108.9(4) . .
B2 B6 B8 109.0(5) . .
B7 B6 Cl6 121.4(4) . .
B7 B6 B8 59.7(4) . .
B5 B6 Cl6 121.4(4) . .
B5 B6 B3 108.6(5) . .
B5 B6 B2 60.1(4) . .
B5 B6 B7 108.1(5) . .
B5 B6 B8 60.5(4) . .
B8 B6 Cl6 120.7(4) . .
B2 B5 Cl5 122.4(4) . .
B2 B5 Cl5 122.4(4) 4_565 .
B2 B5 B2 60.6(5) . 4_565
B2 B5 B8 108.9(5) 4_565 .
B2 B5 B8 108.9(5) . .
B6 B5 Cl5 121.1(3) . .
B6 B5 Cl5 121.1(3) 4_565 .
B6 B5 B2 108.7(5) 4_565 .
B6 B5 B2 108.7(5) . 4_565
B6 B5 B2 60.2(3) 4_565 4_565
B6 B5 B2 60.2(3) . .
B6 B5 B6 108.2(6) 4_565 .
B6 B5 B8 60.2(3) 4_565 .
B6 B5 B8 60.2(3) . .
B8 B5 Cl5 119.7(5) . .
B7 B8 Cl8 121.7(5) 4_565 .
B7 B8 Cl8 121.7(5) . .
B7 B8 B7 59.9(5) . 4_565
B7 B8 B6 60.1(3) . .
B7 B8 B6 60.1(3) 4_565 4_565
B7 B8 B6 107.7(5) 4_565 .
B7 B8 B6 107.7(5) . 4_565
B7 B8 B5 107.5(5) 4_565 .
B7 B8 B5 107.5(5) . .
B6 B8 Cl8 122.2(3) . .
B6 B8 Cl8 122.2(3) 4_565 .
B6 B8 B6 106.8(6) . 4_565
B6 B8 B5 59.3(3) 4_565 .
B6 B8 B5 59.3(3) . .
B5 B8 Cl8 122.3(6) . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
N3 C9 C10 175.5(18) . .
C8 N2 C7 115.4(13) . 4_575
C8 N2 C7 115.4(13) . .
C7 N2 C7 101.5(19) . 4_575
N2 C8 H8A 109.6 . .
N2 C8 H8B 109.6 . .
N2 C8 H8C 109.6 . .
H8A C8 H8B 109.4 . .
H8A C8 H8C 109.4 . .
H8B C8 H8C 109.4 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl4 B4 1.818(9) .
Cl7 B7 1.798(6) .
Cl6 B6 1.813(6) .
Cl5 B5 1.805(8) .
Cl8 B8 1.810(9) .
N1 C4 1.531(6) .
N1 C4 1.531(6) 4_565
N1 C1 1.523(9) .
N1 B1 1.610(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.521(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.522(9) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.538(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.523(10) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
B1 B4 1.802(11) .
B1 B3 1.796(7) 4_565
B1 B3 1.796(7) .
B1 B2 1.785(8) 4_565
B1 B2 1.785(8) .
B4 B3 1.787(7) .
B4 B3 1.787(7) 4_565
B4 B7 1.784(9) 4_565
B4 B7 1.784(9) .
B3 H3 1.0997 .
B3 B2 1.801(8) .
B3 B7 1.784(8) .
B3 B6 1.781(8) .
B2 B2 1.788(12) 4_565
B2 H2 1.1000 .
B2 B6 1.775(8) .
B2 B5 1.773(9) .
B7 B7 1.771(12) 4_565
B7 B6 1.781(8) .
B7 B8 1.773(9) .
B6 B5 1.766(8) .
B6 B8 1.782(8) .
B5 B2 1.773(9) 4_565
B5 B6 1.766(8) 4_565
B5 B8 1.787(12) .
B8 B7 1.773(9) 4_565
B8 B6 1.782(8) 4_565
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10 C9 1.39(2) .
C9 N3 1.21(2) .
N2 C8 1.35(2) .
N2 C7 1.374(15) .
N2 C7 1.374(15) 4_575
C8 H8A 0.9610 .
C8 H8B 0.9610 .
C8 H8C 0.9610 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
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
Cl4 B4 B3 B1 -114.4(6) . .
Cl4 B4 B3 B2 -151.5(5) . .
Cl4 B4 B3 B7 108.2(6) . .
Cl4 B4 B3 B6 145.8(5) . .
Cl4 B4 B7 Cl7 -2.4(6) . .
Cl4 B4 B7 B3 -112.5(4) . .
Cl4 B4 B7 B7 109.1(4) . 4_565
Cl4 B4 B7 B6 -150.2(4) . .
Cl4 B4 B7 B8 146.2(4) . .
Cl7 B7 B6 Cl6 0.7(7) . .
Cl7 B7 B6 B3 -110.4(5) . .
Cl7 B7 B6 B2 -148.2(4) . .
Cl7 B7 B6 B5 148.1(4) . .
Cl7 B7 B6 B8 110.4(5) . .
Cl7 B7 B8 Cl8 1.0(6) . .
Cl7 B7 B8 B7 111.9(3) . 4_565
Cl7 B7 B8 B6 149.8(4) . 4_565
Cl7 B7 B8 B6 -110.6(5) . .
Cl7 B7 B8 B5 -147.7(4) . .
Cl6 B6 B5 Cl5 1.2(8) . .
Cl6 B6 B5 B2 -110.8(5) . .
Cl6 B6 B5 B2 -148.5(4) . 4_565
Cl6 B6 B5 B6 147.6(3) . 4_565
Cl6 B6 B5 B8 110.0(5) . .
Cl6 B6 B8 Cl8 0.0(8) . .
Cl6 B6 B8 B7 148.6(4) . 4_565
Cl6 B6 B8 B7 110.8(5) . .
Cl6 B6 B8 B6 -148.1(3) . 4_565
Cl6 B6 B8 B5 -111.2(5) . .
Cl5 B5 B8 Cl8 0.000(1) . .
Cl5 B5 B8 B7 148.4(3) . .
Cl5 B5 B8 B7 -148.4(3) . 4_565
Cl5 B5 B8 B6 -111.0(3) . 4_565
Cl5 B5 B8 B6 111.0(3) . .
N1 C4 C5 C6 165.2(5) . .
N1 C1 C2 C3 180.000(2) . .
N1 B1 B4 Cl4 0.000(1) . .
N1 B1 B4 B3 -110.7(3) . .
N1 B1 B4 B3 110.7(3) . 4_565
N1 B1 B4 B7 -148.6(3) . .
N1 B1 B4 B7 148.6(3) . 4_565
N1 B1 B3 B4 111.2(6) . .
N1 B1 B3 B2 -110.5(6) . .
N1 B1 B3 B7 149.1(5) . .
N1 B1 B3 B6 -147.7(5) . .
N1 B1 B2 B3 111.4(4) . .
N1 B1 B2 B2 -110.6(4) . 4_565
N1 B1 B2 B6 148.9(4) . .
N1 B1 B2 B5 -148.2(4) . .
C4 N1 C4 C5 163.3(3) 4_565 .
C4 N1 C1 C2 58.0(3) . .
C4 N1 C1 C2 -58.0(3) 4_565 .
C4 N1 B1 B4 57.8(3) 4_565 .
C4 N1 B1 B4 -57.8(3) . .
C4 N1 B1 B3 -13.9(7) 4_565 .
C4 N1 B1 B3 13.9(7) . 4_565
C4 N1 B1 B3 129.5(5) 4_565 4_565
C4 N1 B1 B3 -129.5(5) . .
C4 N1 B1 B2 -158.1(4) 4_565 4_565
C4 N1 B1 B2 -86.3(6) 4_565 .
C4 N1 B1 B2 158.1(4) . .
C4 N1 B1 B2 86.3(6) . 4_565
C1 N1 C4 C5 44.1(6) . .
C1 N1 B1 B4 180.000(1) . .
C1 N1 B1 B3 108.3(5) . .
C1 N1 B1 B3 -108.3(5) . 4_565
C1 N1 B1 B2 35.9(4) . .
C1 N1 B1 B2 -35.9(4) . 4_565
B1 N1 C4 C5 -77.8(6) . .
B1 N1 C1 C2 180.000(1) . .
B1 B4 B3 B2 -37.1(4) . .
B1 B4 B3 B7 -137.4(4) . .
B1 B4 B3 B6 -99.8(5) . .
B1 B4 B7 Cl7 148.1(4) . .
B1 B4 B7 B3 37.9(3) . .
B1 B4 B7 B7 -100.4(3) . 4_565
B1 B4 B7 B6 0.3(5) . .
B1 B4 B7 B8 -63.4(4) . .
B1 B3 B2 B2 -37.5(3) . 4_565
B1 B3 B2 B6 -137.8(4) . .
B1 B3 B2 B5 -100.5(4) . .
B1 B3 B7 Cl7 -149.9(4) . .
B1 B3 B7 B4 -38.2(4) . .
B1 B3 B7 B7 -0.7(4) . 4_565
B1 B3 B7 B6 99.6(5) . .
B1 B3 B7 B8 63.0(5) . .
B1 B3 B6 Cl6 148.2(4) . .
B1 B3 B6 B2 37.2(4) . .
B1 B3 B6 B7 -101.2(4) . .
B1 B3 B6 B5 -0.6(6) . .
B1 B3 B6 B8 -64.8(5) . .
B1 B2 B6 Cl6 -149.1(4) . .
B1 B2 B6 B3 -37.6(4) . .
B1 B2 B6 B7 -0.2(6) . .
B1 B2 B6 B5 100.3(4) . .
B1 B2 B6 B8 63.3(5) . .
B1 B2 B5 Cl5 149.4(3) . .
B1 B2 B5 B2 37.6(5) . 4_565
B1 B2 B5 B6 0.1(6) . 4_565
B1 B2 B5 B6 -100.7(4) . .
B1 B2 B5 B8 -63.9(4) . .
B4 B1 B3 B2 138.3(5) . .
B4 B1 B3 B7 38.0(4) . .
B4 B1 B3 B6 101.1(5) . .
B4 B1 B2 B3 -37.1(3) . .
B4 B1 B2 B2 100.9(3) . 4_565
B4 B1 B2 B6 0.4(5) . .
B4 B1 B2 B5 63.3(4) . .
B4 B3 B2 B1 37.5(4) . .
B4 B3 B2 B2 -0.1(4) . 4_565
B4 B3 B2 B6 -100.4(5) . .
B4 B3 B2 B5 -63.1(5) . .
B4 B3 B7 Cl7 -111.7(5) . .
B4 B3 B7 B7 37.4(3) . 4_565
B4 B3 B7 B6 137.8(5) . .
B4 B3 B7 B8 101.1(4) . .
B4 B3 B6 Cl6 -148.2(4) . .
B4 B3 B6 B2 100.8(4) . .
B4 B3 B6 B7 -37.6(4) . .
B4 B3 B6 B5 63.0(5) . .
B4 B3 B6 B8 -1.2(6) . .
B4 B7 B6 Cl6 148.8(4) . .
B4 B7 B6 B3 37.7(4) . .
B4 B7 B6 B2 -0.1(6) . .
B4 B7 B6 B5 -63.8(5) . .
B4 B7 B6 B8 -101.6(5) . .
B4 B7 B8 Cl8 -148.0(4) . .
B4 B7 B8 B7 -37.2(5) . 4_565
B4 B7 B8 B6 100.4(4) . .
B4 B7 B8 B6 0.8(6) . 4_565
B4 B7 B8 B5 63.3(5) . .
B3 B1 B4 Cl4 -110.7(3) 4_565 .
B3 B1 B4 Cl4 110.7(3) . .
B3 B1 B4 B3 138.5(6) 4_565 .
B3 B1 B4 B3 -138.5(6) . 4_565
B3 B1 B4 B7 100.6(4) 4_565 .
B3 B1 B4 B7 -100.6(4) . 4_565
B3 B1 B4 B7 37.9(3) 4_565 4_565
B3 B1 B4 B7 -37.9(3) . .
B3 B1 B3 B4 -36.8(5) 4_565 .
B3 B1 B3 B2 101.5(5) 4_565 .
B3 B1 B3 B7 1.2(7) 4_565 .
B3 B1 B3 B6 64.4(6) 4_565 .
B3 B1 B2 B3 -100.1(6) 4_565 .
B3 B1 B2 B2 138.0(3) . 4_565
B3 B1 B2 B2 37.8(3) 4_565 4_565
B3 B1 B2 B6 37.5(4) . .
B3 B1 B2 B6 -62.7(5) 4_565 .
B3 B1 B2 B5 100.4(4) . .
B3 B1 B2 B5 0.3(6) 4_565 .
B3 B4 B3 B1 37.2(5) 4_565 .
B3 B4 B3 B2 0.1(7) 4_565 .
B3 B4 B3 B7 -100.2(5) 4_565 .
B3 B4 B3 B6 -62.6(6) 4_565 .
B3 B4 B7 Cl7 -148.6(4) 4_565 .
B3 B4 B7 Cl7 110.1(5) . .
B3 B4 B7 B3 101.3(5) 4_565 .
B3 B4 B7 B7 -138.4(3) . 4_565
B3 B4 B7 B7 -37.1(3) 4_565 4_565
B3 B4 B7 B6 63.6(5) 4_565 .
B3 B4 B7 B6 -37.6(4) . .
B3 B4 B7 B8 0.0(6) 4_565 .
B3 B4 B7 B8 -101.3(4) . .
B3 B2 B6 Cl6 -111.4(5) . .
B3 B2 B6 B7 37.5(4) . .
B3 B2 B6 B5 137.9(5) . .
B3 B2 B6 B8 101.0(5) . .
B3 B2 B5 Cl5 -147.3(4) . .
B3 B2 B5 B2 101.0(3) . 4_565
B3 B2 B5 B6 63.4(5) . 4_565
B3 B2 B5 B6 -37.3(4) . .
B3 B2 B5 B8 -0.6(5) . .
B3 B7 B6 Cl6 111.1(5) . .
B3 B7 B6 B2 -37.8(4) . .
B3 B7 B6 B5 -101.5(5) . .
B3 B7 B6 B8 -139.3(5) . .
B3 B7 B8 Cl8 148.2(4) . .
B3 B7 B8 B7 -101.0(4) . 4_565
B3 B7 B8 B6 -63.0(5) . 4_565
B3 B7 B8 B6 36.6(4) . .
B3 B7 B8 B5 -0.5(5) . .
B3 B6 B5 Cl5 150.2(5) . .
B3 B6 B5 B2 0.4(6) . 4_565
B3 B6 B5 B2 38.2(4) . .
B3 B6 B5 B6 -63.4(6) . 4_565
B3 B6 B5 B8 -101.1(5) . .
B3 B6 B8 Cl8 -147.4(5) . .
B3 B6 B8 B7 -36.6(4) . .
B3 B6 B8 B7 1.2(6) . 4_565
B3 B6 B8 B6 64.5(7) . 4_565
B3 B6 B8 B5 101.4(5) . .
B2 B1 B4 Cl4 -148.2(3) 4_565 .
B2 B1 B4 Cl4 148.2(3) . .
B2 B1 B4 B3 101.0(4) 4_565 .
B2 B1 B4 B3 -101.0(4) . 4_565
B2 B1 B4 B3 -37.5(3) 4_565 4_565
B2 B1 B4 B3 37.5(3) . .
B2 B1 B4 B7 63.1(3) 4_565 .
B2 B1 B4 B7 0.4(4) 4_565 4_565
B2 B1 B4 B7 -0.4(4) . .
B2 B1 B4 B7 -63.1(3) . 4_565
B2 B1 B3 B4 -138.3(5) . .
B2 B1 B3 B4 -100.6(5) 4_565 .
B2 B1 B3 B2 37.7(4) 4_565 .
B2 B1 B3 B7 -100.3(4) . .
B2 B1 B3 B7 -62.6(5) 4_565 .
B2 B1 B3 B6 -37.2(4) . .
B2 B1 B3 B6 0.6(5) 4_565 .
B2 B1 B2 B3 -138.0(3) 4_565 .
B2 B1 B2 B6 -100.5(4) 4_565 .
B2 B1 B2 B5 -37.5(5) 4_565 .
B2 B3 B7 Cl7 147.3(4) . .
B2 B3 B7 B4 -101.0(4) . .
B2 B3 B7 B7 -63.5(4) . 4_565
B2 B3 B7 B6 36.9(4) . .
B2 B3 B7 B8 0.2(5) . .
B2 B3 B6 Cl6 111.0(5) . .
B2 B3 B6 B7 -138.4(4) . .
B2 B3 B6 B5 -37.8(4) . .
B2 B3 B6 B8 -102.0(5) . .
B2 B2 B6 Cl6 147.7(3) 4_565 .
B2 B2 B6 B3 -100.9(3) 4_565 .
B2 B2 B6 B7 -63.4(4) 4_565 .
B2 B2 B6 B5 37.0(3) 4_565 .
B2 B2 B6 B8 0.1(5) 4_565 .
B2 B2 B5 Cl5 111.7(4) 4_565 .
B2 B2 B5 B6 -37.5(3) 4_565 4_565
B2 B2 B5 B6 -138.3(4) 4_565 .
B2 B2 B5 B8 -101.5(4) 4_565 .
B2 B6 B5 Cl5 112.0(6) . .
B2 B6 B5 B2 -37.7(4) . 4_565
B2 B6 B5 B6 -101.6(5) . 4_565
B2 B6 B5 B8 -139.2(5) . .
B2 B6 B8 Cl8 147.9(5) . .
B2 B6 B8 B7 -63.5(6) . 4_565
B2 B6 B8 B7 -101.3(4) . .
B2 B6 B8 B6 -0.2(7) . 4_565
B2 B6 B8 B5 36.8(5) . .
B2 B5 B8 Cl8 147.8(3) 4_565 .
B2 B5 B8 Cl8 -147.8(3) . .
B2 B5 B8 B7 63.8(4) . 4_565
B2 B5 B8 B7 0.7(5) . .
B2 B5 B8 B7 -63.8(4) 4_565 .
B2 B5 B8 B7 -0.7(5) 4_565 4_565
B2 B5 B8 B6 -36.8(4) . .
B2 B5 B8 B6 101.2(5) . 4_565
B2 B5 B8 B6 36.8(4) 4_565 4_565
B2 B5 B8 B6 -101.2(5) 4_565 .
B7 B4 B3 B1 137.4(4) . .
B7 B4 B3 B1 100.5(5) 4_565 .
B7 B4 B3 B2 63.4(5) 4_565 .
B7 B4 B3 B2 100.3(4) . .
B7 B4 B3 B7 -36.9(4) 4_565 .
B7 B4 B3 B6 0.7(6) 4_565 .
B7 B4 B3 B6 37.6(4) . .
B7 B4 B7 Cl7 -111.5(4) 4_565 .
B7 B4 B7 B3 138.4(3) 4_565 .
B7 B4 B7 B6 100.8(4) 4_565 .
B7 B4 B7 B8 37.1(5) 4_565 .
B7 B3 B2 B1 100.8(4) . .
B7 B3 B2 B2 63.2(4) . 4_565
B7 B3 B2 B6 -37.1(4) . .
B7 B3 B2 B5 0.2(5) . .
B7 B3 B6 Cl6 -110.6(5) . .
B7 B3 B6 B2 138.4(4) . .
B7 B3 B6 B5 100.6(5) . .
B7 B3 B6 B8 36.4(4) . .
B7 B7 B6 Cl6 -147.5(3) 4_565 .
B7 B7 B6 B3 101.3(3) 4_565 .
B7 B7 B6 B2 63.5(4) 4_565 .
B7 B7 B6 B5 -0.2(4) 4_565 .
B7 B7 B6 B8 -37.9(3) 4_565 .
B7 B7 B8 Cl8 -110.9(4) 4_565 .
B7 B7 B8 B6 37.9(3) 4_565 4_565
B7 B7 B8 B6 137.5(4) 4_565 .
B7 B7 B8 B5 100.5(4) 4_565 .
B7 B6 B5 Cl5 -146.2(5) . .
B7 B6 B5 B2 101.8(4) . .
B7 B6 B5 B2 64.1(6) . 4_565
B7 B6 B5 B6 0.3(7) . 4_565
B7 B6 B5 B8 -37.4(5) . .
B7 B6 B8 Cl8 -110.8(6) . .
B7 B6 B8 B7 37.8(4) . 4_565
B7 B6 B8 B6 101.1(6) . 4_565
B7 B6 B8 B5 138.0(5) . .
B6 B3 B2 B1 137.8(4) . .
B6 B3 B2 B2 100.3(3) . 4_565
B6 B3 B2 B5 37.3(4) . .
B6 B3 B7 Cl7 110.4(5) . .
B6 B3 B7 B4 -137.8(5) . .
B6 B3 B7 B7 -100.4(3) . 4_565
B6 B3 B7 B8 -36.7(4) . .
B6 B2 B5 Cl5 -110.0(4) . .
B6 B2 B5 B2 138.3(4) . 4_565
B6 B2 B5 B6 100.8(6) . 4_565
B6 B2 B5 B8 36.8(3) . .
B6 B7 B8 Cl8 111.6(4) . .
B6 B7 B8 B7 -137.5(4) . 4_565
B6 B7 B8 B6 -99.6(6) . 4_565
B6 B7 B8 B5 -37.1(3) . .
B6 B5 B8 Cl8 111.0(3) 4_565 .
B6 B5 B8 Cl8 -111.0(3) . .
B6 B5 B8 B7 -100.6(5) 4_565 .
B6 B5 B8 B7 37.4(4) . .
B6 B5 B8 B7 -37.4(4) 4_565 4_565
B6 B5 B8 B7 100.6(5) . 4_565
B6 B5 B8 B6 138.0(6) . 4_565
B6 B5 B8 B6 -138.0(6) 4_565 .
B5 B2 B6 Cl6 110.7(5) . .
B5 B2 B6 B3 -137.9(5) . .
B5 B2 B6 B7 -100.4(5) . .
B5 B2 B6 B8 -36.9(5) . .
B5 B6 B8 Cl8 111.2(7) . .
B5 B6 B8 B7 -100.2(5) . 4_565
B5 B6 B8 B7 -138.0(5) . .
B5 B6 B8 B6 -36.9(5) . 4_565
B8 B7 B6 Cl6 -109.6(5) . .
B8 B7 B6 B3 139.3(5) . .
B8 B7 B6 B2 101.4(5) . .
B8 B7 B6 B5 37.7(5) . .
B8 B6 B5 Cl5 -108.8(6) . .
B8 B6 B5 B2 139.2(5) . .
B8 B6 B5 B2 101.5(5) . 4_565
B8 B6 B5 B6 37.7(5) . 4_565
