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#$Date: 2016-03-21 18:43:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178821 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107571.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_4107571
loop_
_publ_author_name
'Yuzhong Wang'
'Brandon Quillian'
'Pingrong Wei'
'Yaoming Xie'
'Chaitanya S. Wannere'
'R. Bruce King'
'Henry F. Schaefer'
'Paul V. R. Schleyer'
'Gregory H. Robinson'
_publ_section_title
;
 Planar, Twisted, and Trans-Bent: Conformational Flexibility of Neutral
 Diborenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3298
_journal_page_last               3299
_journal_paper_doi               10.1021/ja800257j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C42 H50 B2 N4'
_chemical_formula_weight         632.48
_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                 113.4750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6342(10)
_cell_length_b                   11.5762(9)
_cell_length_c                   14.1871(11)
_cell_measurement_reflns_used    5213
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.709
_cell_measurement_theta_min      2.354
_cell_volume                     1903.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25805
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1242P)²+0.6356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                2878
_reflns_number_total             4739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800257j-file002.cif
_cod_data_source_block           uga704
_cod_database_code               4107571
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
B1 B 0.5276(2) 0.5212(3) 0.05857(19) 0.0541(7) Uani 1 1 d D
H1 H 0.605(2) 0.482(3) 0.1212(19) 0.090(9) Uiso 1 1 d D
N1 N 0.36673(15) 0.66081(16) 0.06959(13) 0.0465(4) Uani 1 1 d .
N2 N 0.53473(15) 0.67751(16) 0.19263(13) 0.0464(4) Uani 1 1 d .
C1 C 0.47598(17) 0.61544(19) 0.10409(15) 0.0448(5) Uani 1 1 d .
C2 C 0.3595(2) 0.7472(2) 0.13398(19) 0.0553(6) Uani 1 1 d .
H2A H 0.2942 0.7902 0.1256 0.066 Uiso 1 1 calc R
C3 C 0.4640(2) 0.7575(2) 0.21064(19) 0.0554(6) Uani 1 1 d .
H3A H 0.4848 0.8088 0.2655 0.066 Uiso 1 1 calc R
C4 C 0.65429(18) 0.66496(19) 0.26094(15) 0.0450(5) Uani 1 1 d .
C5 C 0.7391(2) 0.7095(2) 0.23282(17) 0.0520(5) Uani 1 1 d .
C6 C 0.8524(2) 0.7061(2) 0.30469(19) 0.0565(6) Uani 1 1 d .
H6A H 0.9103 0.7347 0.2864 0.068 Uiso 1 1 calc R
C7 C 0.8824(2) 0.6617(2) 0.40238(18) 0.0553(6) Uani 1 1 d .
C8 C 0.7952(2) 0.6144(2) 0.42613(17) 0.0542(6) Uani 1 1 d .
H8A H 0.8144 0.5809 0.4904 0.065 Uiso 1 1 calc R
C9 C 0.68013(19) 0.61515(19) 0.35724(16) 0.0474(5) Uani 1 1 d .
C10 C 0.5874(2) 0.5663(3) 0.3868(2) 0.0654(7) Uani 1 1 d .
H10A H 0.5139 0.5739 0.3301 0.098 Uiso 1 1 calc R
H10B H 0.5863 0.6076 0.4450 0.098 Uiso 1 1 calc R
H10C H 0.6029 0.4861 0.4041 0.098 Uiso 1 1 calc R
C11 C 1.0052(2) 0.6683(3) 0.4811(2) 0.0754(8) Uani 1 1 d .
H11A H 1.0529 0.7033 0.4507 0.113 Uiso 1 1 calc R
H11B H 1.0328 0.5919 0.5042 0.113 Uiso 1 1 calc R
H11C H 1.0078 0.7140 0.5385 0.113 Uiso 1 1 calc R
C12 C 0.7094(3) 0.7628(3) 0.1286(2) 0.0771(9) Uani 1 1 d .
H12A H 0.7787 0.7889 0.1228 0.116 Uiso 1 1 calc R
H12B H 0.6585 0.8271 0.1201 0.116 Uiso 1 1 calc R
H12C H 0.6721 0.7063 0.0763 0.116 Uiso 1 1 calc R
C13 C 0.26644(17) 0.61796(19) -0.01389(16) 0.0455(5) Uani 1 1 d .
C14 C 0.2090(2) 0.5236(2) 0.0033(2) 0.0601(6) Uani 1 1 d .
C15 C 0.1086(2) 0.4874(3) -0.0784(3) 0.0759(8) Uani 1 1 d .
H15A H 0.0677 0.4249 -0.0688 0.091 Uiso 1 1 calc R
C16 C 0.0686(2) 0.5416(3) -0.1723(2) 0.0694(8) Uani 1 1 d .
C17 C 0.1282(2) 0.6347(3) -0.1856(2) 0.0653(7) Uani 1 1 d .
H17A H 0.1009 0.6719 -0.2490 0.078 Uiso 1 1 calc R
C18 C 0.22792(18) 0.6752(2) -0.10764(17) 0.0525(6) Uani 1 1 d .
C19 C 0.2931(3) 0.7762(3) -0.1231(2) 0.0808(9) Uani 1 1 d .
H19A H 0.2545 0.8048 -0.1919 0.121 Uiso 1 1 calc R
H19B H 0.3699 0.7525 -0.1122 0.121 Uiso 1 1 calc R
H19C H 0.2966 0.8360 -0.0751 0.121 Uiso 1 1 calc R
C20 C -0.0416(3) 0.4996(4) -0.2583(3) 0.1074(14) Uani 1 1 d .
H20A H -0.0707 0.4337 -0.2352 0.161 Uiso 1 1 calc R
H20B H -0.0255 0.4785 -0.3167 0.161 Uiso 1 1 calc R
H20C H -0.0981 0.5602 -0.2773 0.161 Uiso 1 1 calc R
C21 C 0.2538(3) 0.4630(3) 0.1049(3) 0.1000(12) Uani 1 1 d .
H21A H 0.3229 0.5006 0.1507 0.150 Uiso 1 1 calc R
H21B H 0.2707 0.3840 0.0955 0.150 Uiso 1 1 calc R
H21C H 0.1966 0.4655 0.1335 0.150 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'
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
C1 B1 B1 124.8(3) . 3_665
C1 B1 H1 109.4(16) . .
B1 B1 H1 125.6(16) 3_665 .
C1 N1 C2 111.29(18) . .
C1 N1 C13 126.46(18) . .
C2 N1 C13 121.79(18) . .
C3 N2 C1 111.40(18) . .
C3 N2 C4 121.75(18) . .
C1 N2 C4 126.85(17) . .
N1 C1 N2 103.03(17) . .
N1 C1 B1 131.00(19) . .
N2 C1 B1 125.95(18) . .
C3 C2 N1 107.35(19) . .
C3 C2 H2A 126.3 . .
N1 C2 H2A 126.3 . .
C2 C3 N2 106.9(2) . .
C2 C3 H3A 126.5 . .
N2 C3 H3A 126.5 . .
C5 C4 C9 122.0(2) . .
C5 C4 N2 119.56(19) . .
C9 C4 N2 118.3(2) . .
C4 C5 C6 117.9(2) . .
C4 C5 C12 121.2(2) . .
C6 C5 C12 120.9(2) . .
C7 C6 C5 122.6(2) . .
C7 C6 H6A 118.7 . .
C5 C6 H6A 118.7 . .
C6 C7 C8 117.6(2) . .
C6 C7 C11 120.9(2) . .
C8 C7 C11 121.4(2) . .
C9 C8 C7 122.4(2) . .
C9 C8 H8A 118.8 . .
C7 C8 H8A 118.8 . .
C8 C9 C4 117.5(2) . .
C8 C9 C10 120.9(2) . .
C4 C9 C10 121.6(2) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C5 C12 H12A 109.5 . .
C5 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C5 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 122.4(2) . .
C14 C13 N1 118.7(2) . .
C18 C13 N1 118.9(2) . .
C13 C14 C15 117.1(2) . .
C13 C14 C21 121.0(2) . .
C15 C14 C21 121.9(3) . .
C16 C15 C14 121.9(3) . .
C16 C15 H15A 119.0 . .
C14 C15 H15A 119.0 . .
C15 C16 C17 118.9(2) . .
C15 C16 C20 119.9(3) . .
C17 C16 C20 121.3(3) . .
C18 C17 C16 122.0(3) . .
C18 C17 H17A 119.0 . .
C16 C17 H17A 119.0 . .
C17 C18 C13 117.6(2) . .
C17 C18 C19 121.7(2) . .
C13 C18 C19 120.7(2) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C14 C21 H21A 109.5 . .
C14 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C14 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C1 1.539(3) .
B1 B1 1.602(5) 3_665
B1 H1 1.118(17) .
N1 C1 1.372(3) .
N1 C2 1.382(3) .
N1 C13 1.435(3) .
N2 C3 1.380(3) .
N2 C1 1.379(3) .
N2 C4 1.441(3) .
C2 C3 1.340(3) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.384(3) .
C4 C9 1.397(3) .
C5 C6 1.388(3) .
C5 C12 1.505(3) .
C6 C7 1.382(3) .
C6 H6A 0.9300 .
C7 C8 1.386(4) .
C7 C11 1.510(3) .
C8 C9 1.392(3) .
C8 H8A 0.9300 .
C9 C10 1.503(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.386(3) .
C13 C18 1.389(3) .
C14 C15 1.399(4) .
C14 C21 1.496(4) .
C15 C16 1.374(4) .
C15 H15A 0.9300 .
C16 C17 1.371(4) .
C16 C20 1.519(4) .
C17 C18 1.386(3) .
C17 H17A 0.9300 .
C18 C19 1.495(4) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
