#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:37:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180270 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/56/7115657.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_7115657
loop_
_publ_author_name
'Marc-Andre Legare'
'Marc-Andre Courtemanche'
'Frederic-Georges Fontaine'
_publ_section_title
;
 Lewis base activation of borane-dimethylsulfide into strongly reducing
 ion pairs for the transformation of carbon dioxide to methoxyboranes
;
_journal_name_full               Chem.Commun.
_journal_page_first              11362
_journal_paper_doi               10.1039/C4cc04857A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C14 H20 B N2, 0.5(B12 H12)'
_chemical_formula_sum            'C14 H26 B7 N2'
_chemical_formula_weight         298.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.336(2)
_cell_angle_beta                 109.264(2)
_cell_angle_gamma                102.874(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6172(11)
_cell_length_b                   9.7108(11)
_cell_length_c                   10.0025(12)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.2
_cell_volume                     842.34(17)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II  (Bruker, 2007)'
_computing_data_reduction        'SAINT+ (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7763
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'Fine focused sealed X-Ray tube'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0509
_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)+(0.0732P)²+0.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2462
_reflns_number_total             3464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc04857a2.cif
_cod_data_source_block           JL0121
_cod_database_code               7115657
#BEGIN Tags that were not found in dictionaries:
_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   0.6835
_shelx_estimated_absorpt_t_max   0.7454
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.17085(18) 0.78484(17) 0.27981(18) 0.0215(4) Uani 1 1 d . .
C2 C 0.1398(2) 0.7332(2) 0.1372(2) 0.0320(4) Uani 1 1 d . .
H2 H 0.1209 0.6329 0.1039 0.038 Uiso 1 1 calc R U
C3 C 0.1357(2) 0.8264(2) 0.0399(2) 0.0361(5) Uani 1 1 d . .
H3 H 0.1128 0.7888 -0.0591 0.043 Uiso 1 1 calc R U
C4 C 0.1642(2) 0.9705(2) 0.08604(19) 0.0305(4) Uani 1 1 d . .
H4 H 0.1623 1.0329 0.0191 0.037 Uiso 1 1 calc R U
C5 C 0.19671(18) 1.02835(18) 0.23254(18) 0.0226(4) Uani 1 1 d . .
C6 C 0.2280(2) 1.17891(18) 0.2798(2) 0.0285(4) Uani 1 1 d . .
H6 H 0.2247 1.2406 0.2121 0.034 Uiso 1 1 calc R U
C7 C 0.2627(2) 1.23564(19) 0.4206(2) 0.0320(4) Uani 1 1 d . .
H7 H 0.2831 1.3367 0.4507 0.038 Uiso 1 1 calc R U
C8 C 0.2688(2) 1.14624(18) 0.52238(19) 0.0276(4) Uani 1 1 d . .
H8 H 0.2941 1.1875 0.6209 0.033 Uiso 1 1 calc R U
C9 C 0.23858(18) 1.00030(17) 0.48106(18) 0.0212(4) Uani 1 1 d . .
C10 C 0.20156(17) 0.93488(17) 0.33471(17) 0.0196(4) Uani 1 1 d . .
N1 N 0.18272(16) 0.68511(14) 0.38208(15) 0.0228(3) Uani 1 1 d . .
N2 N 0.24985(16) 0.90901(15) 0.59154(15) 0.0246(3) Uani 1 1 d . .
C11 C 0.0602(2) 0.54323(18) 0.3165(2) 0.0336(5) Uani 1 1 d . .
H11A H -0.0401 0.5614 0.2764 0.050 Uiso 1 1 calc R U
H11B H 0.0604 0.4858 0.3912 0.050 Uiso 1 1 calc R U
H11C H 0.0810 0.4904 0.2392 0.050 Uiso 1 1 calc R U
C12 C 0.3348(2) 0.6522(2) 0.4163(2) 0.0304(4) Uani 1 1 d . .
H12A H 0.3336 0.5891 0.3321 0.046 Uiso 1 1 calc R U
H12B H 0.3536 0.6037 0.4988 0.046 Uiso 1 1 calc R U
H12C H 0.4163 0.7422 0.4401 0.046 Uiso 1 1 calc R U
C13 C 0.1824(3) 0.9564(2) 0.6987(2) 0.0421(5) Uani 1 1 d . .
H13A H 0.2471 1.0506 0.7580 0.063 Uiso 1 1 calc R U
H13B H 0.1772 0.8857 0.7609 0.063 Uiso 1 1 calc R U
H13C H 0.0791 0.9635 0.6469 0.063 Uiso 1 1 calc R U
C14 C 0.4164(2) 0.9242(2) 0.6765(2) 0.0368(5) Uani 1 1 d . .
H14A H 0.4683 0.9062 0.6096 0.055 Uiso 1 1 calc R U
H14B H 0.4239 0.8542 0.7402 0.055 Uiso 1 1 calc R U
H14C H 0.4651 1.0220 0.7347 0.055 Uiso 1 1 calc R U
B1 B 0.1489(2) 0.7463(2) 0.5200(2) 0.0253(4) Uani 1 1 d . .
H1A H 0.179(2) 0.6802(19) 0.600(2) 0.033(5) Uiso 1 1 d . .
H1B H 0.028(2) 0.7515(18) 0.4775(19) 0.027(5) Uiso 1 1 d . .
B2 B 0.6396(2) 0.4228(2) 0.0807(2) 0.0242(4) Uani 1 1 d . .
H2B H 0.728(2) 0.3711(19) 0.131(2) 0.032(5) Uiso 1 1 d . .
B3 B 0.5207(2) 0.3636(2) -0.1051(2) 0.0231(4) Uani 1 1 d . .
H3B H 0.532(2) 0.267(2) -0.179(2) 0.036(5) Uiso 1 1 d . .
B4 B 0.6575(2) 0.5361(2) -0.0450(2) 0.0252(4) Uani 1 1 d . .
H4B H 0.767(2) 0.561(2) -0.071(2) 0.040(5) Uiso 1 1 d . .
B5 B 0.6622(2) 0.6113(2) 0.1270(2) 0.0262(5) Uani 1 1 d . .
H5B H 0.772(2) 0.687(2) 0.212(2) 0.038(5) Uiso 1 1 d . .
B6 B 0.5292(2) 0.4858(2) 0.1738(2) 0.0278(5) Uani 1 1 d . .
H6B H 0.548(2) 0.4772(19) 0.289(2) 0.035(5) Uiso 1 1 d . .
B7 B 0.4422(2) 0.3323(2) 0.0299(2) 0.0262(4) Uani 1 1 d . .
H7B H 0.395(2) 0.217(2) 0.044(2) 0.036(5) 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'
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
C2 C1 C10 121.50(15) . .
C2 C1 N1 119.64(15) . .
C10 C1 N1 118.75(14) . .
C1 C2 C3 120.72(17) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 120.41(17) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.68(16) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 120.23(16) . .
C4 C5 C10 120.00(15) . .
C6 C5 C10 119.76(16) . .
C7 C6 C5 120.63(16) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 120.52(16) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 120.67(16) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 121.22(15) . .
C8 C9 N2 119.46(15) . .
C10 C9 N2 119.28(14) . .
C9 C10 C1 126.11(15) . .
C9 C10 C5 117.20(14) . .
C1 C10 C5 116.69(15) . .
C1 N1 C12 108.79(12) . .
C1 N1 C11 111.44(13) . .
C12 N1 C11 106.96(13) . .
C1 N1 B1 111.07(12) . .
C12 N1 B1 114.90(14) . .
C11 N1 B1 103.54(13) . .
C9 N2 C13 111.41(13) . .
C9 N2 C14 109.45(13) . .
C13 N2 C14 106.59(15) . .
C9 N2 B1 111.07(13) . .
C13 N2 B1 103.94(14) . .
C14 N2 B1 114.20(13) . .
N1 C11 H11A 109.5 . .
N1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 H13A 109.5 . .
N2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 B1 N1 111.62(13) . .
N2 B1 H1A 107.9(10) . .
N1 B1 H1A 108.0(10) . .
N2 B1 H1B 105.4(9) . .
N1 B1 H1B 105.8(9) . .
H1A B1 H1B 118.1(13) . .
B7 B2 B3 59.89(11) . .
B7 B2 B5 107.77(14) . .
B3 B2 B5 107.49(13) . .
B7 B2 B6 60.00(12) . .
B3 B2 B6 107.68(14) . .
B5 B2 B6 59.85(11) . .
B7 B2 B4 107.91(14) . .
B3 B2 B4 59.97(11) . .
B5 B2 B4 59.66(11) . .
B6 B2 B4 107.64(13) . .
B7 B2 H2B 120.8(10) . .
B3 B2 H2B 120.9(10) . .
B5 B2 H2B 123.2(10) . .
B6 B2 H2B 122.4(10) . .
B4 B2 H2B 122.1(10) . .
B7 B3 B5 60.15(11) . 2_665
B7 B3 B6 108.39(14) . 2_665
B5 B3 B6 60.14(12) 2_665 2_665
B7 B3 B2 60.02(11) . .
B5 B3 B2 108.25(13) 2_665 .
B6 B3 B2 108.44(13) 2_665 .
B7 B3 B4 108.19(14) . .
B5 B3 B4 108.16(13) 2_665 .
B6 B3 B4 60.09(11) 2_665 .
B2 B3 B4 60.20(11) . .
B7 B3 H3B 120.5(9) . .
B5 B3 H3B 120.5(9) 2_665 .
B6 B3 H3B 121.8(9) 2_665 .
B2 B3 H3B 121.9(9) . .
B4 B3 H3B 122.9(9) . .
B5 B4 B6 107.97(14) . 2_665
B5 B4 B3 107.76(14) . .
B6 B4 B3 59.84(11) 2_665 .
B5 B4 B7 60.03(11) . 2_665
B6 B4 B7 59.97(11) 2_665 2_665
B3 B4 B7 107.72(14) . 2_665
B5 B4 B2 60.13(11) . .
B6 B4 B2 107.95(14) 2_665 .
B3 B4 B2 59.83(11) . .
B7 B4 B2 108.13(14) 2_665 .
B5 B4 H4B 120.1(10) . .
B6 B4 H4B 123.7(10) 2_665 .
B3 B4 H4B 122.7(10) . .
B7 B4 H4B 122.2(10) 2_665 .
B2 B4 H4B 120.1(10) . .
B3 B5 B4 108.11(14) 2_665 .
B3 B5 B7 59.89(11) 2_665 2_665
B4 B5 B7 60.19(11) . 2_665
B3 B5 B6 59.96(11) 2_665 .
B4 B5 B6 108.28(14) . .
B7 B5 B6 108.04(14) 2_665 .
B3 B5 B2 108.09(14) 2_665 .
B4 B5 B2 60.21(11) . .
B7 B5 B2 108.32(14) 2_665 .
B6 B5 B2 60.10(11) . .
B3 B5 H5B 121.6(10) 2_665 .
B4 B5 H5B 121.4(10) . .
B7 B5 H5B 121.2(10) 2_665 .
B6 B5 H5B 122.0(10) . .
B2 B5 H5B 121.9(10) . .
B3 B6 B7 107.96(14) 2_665 .
B3 B6 B5 59.91(11) 2_665 .
B7 B6 B5 107.77(14) . .
B3 B6 B4 60.07(11) 2_665 2_665
B7 B6 B4 60.05(11) . 2_665
B5 B6 B4 107.95(14) . 2_665
B3 B6 B2 108.01(14) 2_665 .
B7 B6 B2 59.79(11) . .
B5 B6 B2 60.05(11) . .
B4 B6 B2 107.99(14) 2_665 .
B3 B6 H6B 121.4(9) 2_665 .
B7 B6 H6B 122.1(10) . .
B5 B6 H6B 121.7(10) . .
B4 B6 H6B 121.6(10) 2_665 .
B2 B6 H6B 122.0(9) . .
B3 B7 B2 60.09(11) . .
B3 B7 B5 59.95(11) . 2_665
B2 B7 B5 108.15(14) . 2_665
B3 B7 B6 108.00(14) . .
B2 B7 B6 60.21(11) . .
B5 B7 B6 107.79(14) 2_665 .
B3 B7 B4 107.83(14) . 2_665
B2 B7 B4 108.27(14) . 2_665
B5 B7 B4 59.78(11) 2_665 2_665
B6 B7 B4 59.99(11) . 2_665
B3 B7 H7B 121.2(9) . .
B2 B7 H7B 124.9(9) . .
B5 B7 H7B 118.1(9) 2_665 .
B6 B7 H7B 124.3(10) . .
B4 B7 H7B 119.9(9) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.367(2) .
C1 C10 1.427(2) .
C1 N1 1.479(2) .
C2 C3 1.397(3) .
C2 H2 0.9500 .
C3 C4 1.360(3) .
C3 H3 0.9500 .
C4 C5 1.414(2) .
C4 H4 0.9500 .
C5 C6 1.417(2) .
C5 C10 1.436(2) .
C6 C7 1.355(3) .
C6 H6 0.9500 .
C7 C8 1.404(3) .
C7 H7 0.9500 .
C8 C9 1.368(2) .
C8 H8 0.9500 .
C9 C10 1.422(2) .
C9 N2 1.483(2) .
N1 C12 1.503(2) .
N1 C11 1.511(2) .
N1 B1 1.601(2) .
N2 C13 1.504(2) .
N2 C14 1.509(2) .
N2 B1 1.600(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
B1 H1A 1.085(18) .
B1 H1B 1.117(17) .
B2 B7 1.777(3) .
B2 B3 1.778(3) .
B2 B5 1.783(3) .
B2 B6 1.784(3) .
B2 B4 1.785(3) .
B2 H2B 1.089(18) .
B3 B7 1.775(3) .
B3 B5 1.776(3) 2_665
B3 B6 1.777(3) 2_665
B3 B4 1.781(3) .
B3 H3B 1.176(18) .
B4 B5 1.775(3) .
B4 B6 1.781(3) 2_665
B4 B7 1.782(3) 2_665
B4 H4B 1.15(2) .
B5 B3 1.776(3) 2_665
B5 B7 1.779(3) 2_665
B5 B6 1.780(3) .
B5 H5B 1.14(2) .
B6 B3 1.777(3) 2_665
B6 B7 1.781(3) .
B6 B4 1.781(3) 2_665
B6 H6B 1.125(19) .
B7 B5 1.779(3) 2_665
B7 B4 1.782(3) 2_665
B7 H7B 1.148(19) .
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
C10 C1 C2 C3 -0.7(3) . .
N1 C1 C2 C3 -176.75(16) . .
C1 C2 C3 C4 0.7(3) . .
C2 C3 C4 C5 -0.8(3) . .
C3 C4 C5 C6 179.27(16) . .
C3 C4 C5 C10 0.7(3) . .
C4 C5 C6 C7 -178.50(16) . .
C10 C5 C6 C7 0.1(3) . .
C5 C6 C7 C8 0.2(3) . .
C6 C7 C8 C9 -0.5(3) . .
C7 C8 C9 C10 0.5(3) . .
C7 C8 C9 N2 178.40(15) . .
C8 C9 C10 C1 178.79(15) . .
N2 C9 C10 C1 0.9(2) . .
C8 C9 C10 C5 -0.2(2) . .
N2 C9 C10 C5 -178.10(13) . .
C2 C1 C10 C9 -178.41(16) . .
N1 C1 C10 C9 -2.3(2) . .
C2 C1 C10 C5 0.6(2) . .
N1 C1 C10 C5 176.72(13) . .
C4 C5 C10 C9 178.49(15) . .
C6 C5 C10 C9 -0.1(2) . .
C4 C5 C10 C1 -0.6(2) . .
C6 C5 C10 C1 -179.18(14) . .
C2 C1 N1 C12 76.43(19) . .
C10 C1 N1 C12 -99.75(17) . .
C2 C1 N1 C11 -41.2(2) . .
C10 C1 N1 C11 142.57(15) . .
C2 C1 N1 B1 -156.13(16) . .
C10 C1 N1 B1 27.68(19) . .
C8 C9 N2 C13 41.6(2) . .
C10 C9 N2 C13 -140.53(16) . .
C8 C9 N2 C14 -76.06(19) . .
C10 C9 N2 C14 101.85(17) . .
C8 C9 N2 B1 156.93(15) . .
C10 C9 N2 B1 -25.16(19) . .
C9 N2 B1 N1 49.75(18) . .
C13 N2 B1 N1 169.67(14) . .
C14 N2 B1 N1 -74.61(18) . .
C1 N1 B1 N2 -51.14(18) . .
C12 N1 B1 N2 72.88(17) . .
C11 N1 B1 N2 -170.85(14) . .
B5 B2 B3 B7 -100.79(15) . .
B6 B2 B3 B7 -37.68(13) . .
B4 B2 B3 B7 -138.23(14) . .
B7 B2 B3 B5 37.32(13) . 2_665
B5 B2 B3 B5 -63.47(19) . 2_665
B6 B2 B3 B5 -0.36(18) . 2_665
B4 B2 B3 B5 -100.91(15) . 2_665
B7 B2 B3 B6 101.04(15) . 2_665
B5 B2 B3 B6 0.26(18) . 2_665
B6 B2 B3 B6 63.36(19) . 2_665
B4 B2 B3 B6 -37.19(13) . 2_665
B7 B2 B3 B4 138.23(14) . .
B5 B2 B3 B4 37.44(13) . .
B6 B2 B3 B4 100.55(15) . .
B7 B3 B4 B5 -0.32(18) . .
B5 B3 B4 B5 63.35(18) 2_665 .
B6 B3 B4 B5 100.87(15) 2_665 .
B2 B3 B4 B5 -37.72(13) . .
B7 B3 B4 B6 -101.19(15) . 2_665
B5 B3 B4 B6 -37.52(13) 2_665 2_665
B2 B3 B4 B6 -138.59(14) . 2_665
B7 B3 B4 B7 -63.68(18) . 2_665
B5 B3 B4 B7 -0.01(18) 2_665 2_665
B6 B3 B4 B7 37.51(14) 2_665 2_665
B2 B3 B4 B7 -101.08(15) . 2_665
B7 B3 B4 B2 37.40(13) . .
B5 B3 B4 B2 101.07(15) 2_665 .
B6 B3 B4 B2 138.59(14) 2_665 .
B7 B2 B4 B5 100.51(15) . .
B3 B2 B4 B5 137.79(14) . .
B6 B2 B4 B5 37.17(14) . .
B7 B2 B4 B6 -0.32(18) . 2_665
B3 B2 B4 B6 36.95(13) . 2_665
B5 B2 B4 B6 -100.83(15) . 2_665
B6 B2 B4 B6 -63.66(18) . 2_665
B7 B2 B4 B3 -37.28(13) . .
B5 B2 B4 B3 -137.79(14) . .
B6 B2 B4 B3 -100.62(15) . .
B7 B2 B4 B7 63.09(19) . 2_665
B3 B2 B4 B7 100.37(15) . 2_665
B5 B2 B4 B7 -37.42(13) . 2_665
B6 B2 B4 B7 -0.25(19) . 2_665
B6 B4 B5 B3 -0.11(19) 2_665 2_665
B3 B4 B5 B3 -63.32(18) . 2_665
B7 B4 B5 B3 37.29(13) 2_665 2_665
B2 B4 B5 B3 -100.91(15) . 2_665
B6 B4 B5 B7 -37.40(13) 2_665 2_665
B3 B4 B5 B7 -100.61(15) . 2_665
B2 B4 B5 B7 -138.20(15) . 2_665
B6 B4 B5 B6 63.36(18) 2_665 .
B3 B4 B5 B6 0.15(18) . .
B7 B4 B5 B6 100.75(15) 2_665 .
B2 B4 B5 B6 -37.44(13) . .
B6 B4 B5 B2 100.80(15) 2_665 .
B3 B4 B5 B2 37.59(13) . .
B7 B4 B5 B2 138.20(15) 2_665 .
B7 B2 B5 B3 0.18(18) . 2_665
B3 B2 B5 B3 63.36(18) . 2_665
B6 B2 B5 B3 -37.31(13) . 2_665
B4 B2 B5 B3 100.94(15) . 2_665
B7 B2 B5 B4 -100.75(15) . .
B3 B2 B5 B4 -37.58(13) . .
B6 B2 B5 B4 -138.25(15) . .
B7 B2 B5 B7 -63.22(19) . 2_665
B3 B2 B5 B7 -0.05(18) . 2_665
B6 B2 B5 B7 -100.71(15) . 2_665
B4 B2 B5 B7 37.53(14) . 2_665
B7 B2 B5 B6 37.50(13) . .
B3 B2 B5 B6 100.67(15) . .
B4 B2 B5 B6 138.25(15) . .
B4 B5 B6 B3 -100.78(15) . 2_665
B7 B5 B6 B3 -37.08(13) 2_665 2_665
B2 B5 B6 B3 -138.27(14) . 2_665
B3 B5 B6 B7 100.86(15) 2_665 .
B4 B5 B6 B7 0.08(18) . .
B7 B5 B6 B7 63.78(18) 2_665 .
B2 B5 B6 B7 -37.40(13) . .
B3 B5 B6 B4 37.43(13) 2_665 2_665
B4 B5 B6 B4 -63.35(18) . 2_665
B7 B5 B6 B4 0.35(18) 2_665 2_665
B2 B5 B6 B4 -100.83(15) . 2_665
B3 B5 B6 B2 138.27(14) 2_665 .
B4 B5 B6 B2 37.49(13) . .
B7 B5 B6 B2 101.19(15) 2_665 .
B7 B2 B6 B3 -100.71(15) . 2_665
B3 B2 B6 B3 -63.08(18) . 2_665
B5 B2 B6 B3 37.27(13) . 2_665
B4 B2 B6 B3 0.18(19) . 2_665
B3 B2 B6 B7 37.63(13) . .
B5 B2 B6 B7 137.98(14) . .
B4 B2 B6 B7 100.90(15) . .
B7 B2 B6 B5 -137.98(14) . .
B3 B2 B6 B5 -100.35(15) . .
B4 B2 B6 B5 -37.09(13) . .
B7 B2 B6 B4 -37.21(13) . 2_665
B3 B2 B6 B4 0.42(18) . 2_665
B5 B2 B6 B4 100.78(15) . 2_665
B4 B2 B6 B4 63.69(19) . 2_665
B5 B3 B7 B2 -138.41(14) 2_665 .
B6 B3 B7 B2 -101.13(15) 2_665 .
B4 B3 B7 B2 -37.48(13) . .
B6 B3 B7 B5 37.28(13) 2_665 2_665
B2 B3 B7 B5 138.41(14) . 2_665
B4 B3 B7 B5 100.93(15) . 2_665
B5 B3 B7 B6 -100.56(15) 2_665 .
B6 B3 B7 B6 -63.28(18) 2_665 .
B2 B3 B7 B6 37.85(13) . .
B4 B3 B7 B6 0.37(18) . .
B5 B3 B7 B4 -37.17(13) 2_665 2_665
B6 B3 B7 B4 0.11(19) 2_665 2_665
B2 B3 B7 B4 101.24(15) . 2_665
B4 B3 B7 B4 63.76(19) . 2_665
B5 B2 B7 B3 100.31(15) . .
B6 B2 B7 B3 137.74(14) . .
B4 B2 B7 B3 37.31(13) . .
B3 B2 B7 B5 -37.20(13) . 2_665
B5 B2 B7 B5 63.11(19) . 2_665
B6 B2 B7 B5 100.54(15) . 2_665
B4 B2 B7 B5 0.10(18) . 2_665
B3 B2 B7 B6 -137.74(14) . .
B5 B2 B7 B6 -37.43(13) . .
B4 B2 B7 B6 -100.43(15) . .
B3 B2 B7 B4 -100.49(15) . 2_665
B5 B2 B7 B4 -0.18(19) . 2_665
B6 B2 B7 B4 37.25(13) . 2_665
B4 B2 B7 B4 -63.18(19) . 2_665
B3 B6 B7 B3 63.00(18) 2_665 .
B5 B6 B7 B3 -0.28(18) . .
B4 B6 B7 B3 100.61(15) 2_665 .
B2 B6 B7 B3 -37.80(13) . .
B3 B6 B7 B2 100.80(15) 2_665 .
B5 B6 B7 B2 37.52(13) . .
B4 B6 B7 B2 138.41(15) 2_665 .
B3 B6 B7 B5 -0.34(19) 2_665 2_665
B5 B6 B7 B5 -63.62(18) . 2_665
B4 B6 B7 B5 37.27(14) 2_665 2_665
B2 B6 B7 B5 -101.14(15) . 2_665
B3 B6 B7 B4 -37.61(14) 2_665 2_665
B5 B6 B7 B4 -100.89(15) . 2_665
B2 B6 B7 B4 -138.41(15) . 2_665
