#------------------------------------------------------------------------------
#$Date: 2019-11-02 06:33:41 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/76/4127623.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_4127623
loop_
_publ_author_name
'Brückner, Tobias'
'Stennett, Tom E.'
'Heß, Merlin'
'Braunschweig, Holger'
_publ_section_title
;
 Single and Double Hydroboration of B-B Triple Bonds and Convergent Routes
 to a Cationic Tetraborane.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14898
_journal_page_last               14903
_journal_paper_doi               10.1021/jacs.9b07991
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C66 H80 B4 N4 O4'
_chemical_formula_sum            'C66 H80 B4 N4 O4'
_chemical_formula_weight         1036.58
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.879(2)
_cell_angle_beta                 108.559(2)
_cell_angle_gamma                113.0500(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3336(4)
_cell_length_b                   12.7293(5)
_cell_length_c                   13.7552(6)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.20
_cell_volume                     1472.97(11)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0273
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.008
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0419
_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)+(0.0346P)²+0.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5035
_reflns_number_total             6009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b07991_si_003.cif
_cod_data_source_block           ToBr019
_cod_database_code               4127623
_shelx_shelxl_version_number     2014/7
_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   0.982
_shelx_estimated_absorpt_t_max   0.991
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
O1 O 0.67052(11) 0.48347(8) 0.36747(7) 0.0172(2) Uani 1 1 d . .
H1 H 0.4932(19) 0.3640(15) 0.4827(13) 0.023(4) Uiso 1 1 d . .
C1 C 0.52622(16) 0.40949(12) 0.18425(11) 0.0167(3) Uani 1 1 d . .
N1 N 0.19225(13) 0.25957(10) 0.43008(9) 0.0153(2) Uani 1 1 d . .
B1 B 0.51001(18) 0.43384(13) 0.34578(13) 0.0162(3) Uani 1 1 d . .
O2 O 0.42229(11) 0.38866(9) 0.23016(8) 0.0180(2) Uani 1 1 d . .
C2 C 0.49782(17) 0.38671(13) 0.07566(11) 0.0210(3) Uani 1 1 d . .
H2 H 0.3948 0.3480 0.0187 0.025 Uiso 1 1 calc R U
N2 N 0.16519(13) 0.39692(10) 0.36388(9) 0.0161(2) Uani 1 1 d . .
B2 B 0.45165(17) 0.42414(13) 0.44610(12) 0.0154(3) Uani 1 1 d . .
C6 C 0.67614(16) 0.46636(12) 0.26773(11) 0.0165(3) Uani 1 1 d . .
C5 C 0.80579(16) 0.50270(13) 0.24707(12) 0.0205(3) Uani 1 1 d . .
H5 H 0.9083 0.5415 0.3047 0.025 Uiso 1 1 calc R U
C4 C 0.77882(17) 0.47964(14) 0.13697(12) 0.0229(3) Uani 1 1 d . .
H4 H 0.8650 0.5028 0.1190 0.028 Uiso 1 1 calc R U
C3 C 0.62823(17) 0.42340(13) 0.05333(12) 0.0223(3) Uani 1 1 d . .
H3 H 0.6137 0.4096 -0.0206 0.027 Uiso 1 1 calc R U
C7 C 0.26930(15) 0.36083(12) 0.41012(10) 0.0146(3) Uani 1 1 d . .
C8 C 0.02474(16) 0.21975(13) 0.39199(13) 0.0223(3) Uani 1 1 d . .
H8A H -0.0078 0.2101 0.4515 0.027 Uiso 1 1 calc R U
H8AB H -0.0392 0.1416 0.3285 0.027 Uiso 1 1 calc R U
C9 C 0.01121(16) 0.32393(13) 0.35924(13) 0.0230(3) Uani 1 1 d . .
H9A H -0.0727 0.2928 0.2842 0.028 Uiso 1 1 calc R U
H9AB H -0.0098 0.3723 0.4115 0.028 Uiso 1 1 calc R U
C10 C 0.18314(15) 0.48159(12) 0.30630(11) 0.0162(3) Uani 1 1 d . .
C12 C 0.23597(16) 0.67940(13) 0.29737(12) 0.0197(3) Uani 1 1 d . .
H12 H 0.2649 0.7623 0.3321 0.024 Uiso 1 1 calc R U
C11 C 0.22105(15) 0.60231(12) 0.35780(11) 0.0176(3) Uani 1 1 d . .
C13 C 0.21023(16) 0.63957(13) 0.18855(12) 0.0199(3) Uani 1 1 d . .
C14 C 0.16217(16) 0.51708(13) 0.13776(11) 0.0192(3) Uani 1 1 d . .
H14 H 0.1402 0.4877 0.0624 0.023 Uiso 1 1 calc R U
C15 C 0.14515(15) 0.43594(12) 0.19403(11) 0.0171(3) Uani 1 1 d . .
C16 C 0.23768(17) 0.65111(13) 0.47220(11) 0.0216(3) Uani 1 1 d . .
H16A H 0.1646 0.6827 0.4699 0.032 Uiso 1 1 calc R U
H16B H 0.3447 0.7172 0.5193 0.032 Uiso 1 1 calc R U
H16C H 0.2146 0.5852 0.5018 0.032 Uiso 1 1 calc R U
C17 C 0.23085(19) 0.72720(14) 0.12751(13) 0.0275(3) Uani 1 1 d . .
H17A H 0.2019 0.6829 0.0509 0.041 Uiso 1 1 calc R U
H17B H 0.3401 0.7917 0.1622 0.041 Uiso 1 1 calc R U
H17C H 0.1638 0.7639 0.1297 0.041 Uiso 1 1 calc R U
C18 C 0.07766(17) 0.30172(13) 0.13129(12) 0.0213(3) Uani 1 1 d . .
H18A H 0.1009 0.2922 0.0675 0.032 Uiso 1 1 calc R U
H18B H -0.0357 0.2602 0.1065 0.032 Uiso 1 1 calc R U
H18C H 0.1239 0.2656 0.1792 0.032 Uiso 1 1 calc R U
C19 C 0.24682(15) 0.17536(12) 0.45639(11) 0.0161(3) Uani 1 1 d . .
C20 C 0.26791(16) 0.10393(12) 0.37739(11) 0.0181(3) Uani 1 1 d . .
C21 C 0.31196(17) 0.01893(13) 0.40377(12) 0.0220(3) Uani 1 1 d . .
H21 H 0.3285 -0.0292 0.3522 0.026 Uiso 1 1 calc R U
C22 C 0.33222(17) 0.00279(13) 0.50324(12) 0.0228(3) Uani 1 1 d . .
H22 H 0.3621 -0.0559 0.5194 0.027 Uiso 1 1 calc R U
C23 C 0.30891(16) 0.07231(13) 0.57879(12) 0.0210(3) Uani 1 1 d . .
H23 H 0.3221 0.0604 0.6467 0.025 Uiso 1 1 calc R U
C24 C 0.26618(15) 0.16003(12) 0.55745(11) 0.0172(3) Uani 1 1 d . .
C25 C 0.24279(16) 0.23430(12) 0.64376(11) 0.0180(3) Uani 1 1 d . .
H25 H 0.2224 0.2970 0.6179 0.022 Uiso 1 1 calc R U
C26 C 0.38928(18) 0.30110(14) 0.75343(12) 0.0271(3) Uani 1 1 d . .
H26A H 0.3727 0.3508 0.8069 0.041 Uiso 1 1 calc R U
H26B H 0.4783 0.3542 0.7428 0.041 Uiso 1 1 calc R U
H26C H 0.4106 0.2411 0.7807 0.041 Uiso 1 1 calc R U
C27 C 0.10199(19) 0.15342(14) 0.66010(14) 0.0299(4) Uani 1 1 d . .
H27A H 0.0834 0.2048 0.7107 0.045 Uiso 1 1 calc R U
H27B H 0.1231 0.0953 0.6909 0.045 Uiso 1 1 calc R U
H27C H 0.0095 0.1085 0.5892 0.045 Uiso 1 1 calc R U
C28 C 0.24161(17) 0.11378(13) 0.26494(12) 0.0213(3) Uani 1 1 d . .
H28 H 0.2422 0.1932 0.2685 0.026 Uiso 1 1 calc R U
C29 C 0.3697(2) 0.11459(15) 0.23140(14) 0.0308(4) Uani 1 1 d . .
H29A H 0.3539 0.1316 0.1632 0.046 Uiso 1 1 calc R U
H29B H 0.3652 0.0346 0.2199 0.046 Uiso 1 1 calc R U
H29C H 0.4720 0.1781 0.2897 0.046 Uiso 1 1 calc R U
C30 C 0.0812(2) 0.01100(15) 0.17673(13) 0.0326(4) Uani 1 1 d . .
H30A H 0.0661 0.0199 0.1053 0.049 Uiso 1 1 calc R U
H30B H -0.0006 0.0158 0.1956 0.049 Uiso 1 1 calc R U
H30C H 0.0757 -0.0684 0.1729 0.049 Uiso 1 1 calc R U
C1_1 C 0.6247(3) 0.04279(18) 0.09835(18) 0.0543(6) Uani 1 1 d . .
H1_1 H 0.7117 0.0723 0.1670 0.065 Uiso 1 1 calc R U
C2_1 C 0.5831(2) 0.12360(16) 0.06234(15) 0.0393(4) Uani 1 1 d . .
H2_1 H 0.6408 0.2084 0.1057 0.047 Uiso 1 1 calc R U
C3_1 C 0.4580(2) 0.08070(16) -0.03614(15) 0.0401(4) Uani 1 1 d . .
H3_1 H 0.4279 0.1355 -0.0619 0.048 Uiso 1 1 calc R U
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0650
0.00 0.00 -1.00 0.0660
0.00 1.00 -1.00 0.0860
0.00 -1.00 1.00 0.0880
1.00 1.00 1.00 0.0860
-1.00 -1.00 -1.00 0.1000
1.00 0.00 1.00 0.0970
-1.00 0.00 -1.00 0.0930
-1.00 1.00 -1.00 0.0960
1.00 1.00 0.00 0.0820
-1.00 -1.00 0.00 0.1010
1.00 0.00 0.00 0.1030
-1.00 0.00 0.00 0.1060
1.00 -1.00 0.00 0.1120
-1.00 1.00 0.00 0.1090
0.00 1.00 0.00 0.0890
0.00 -1.00 0.00 0.1060
-1.00 1.00 1.00 0.0990
1.00 -1.00 -1.00 0.1100
1.00 0.00 -1.00 0.0940
-1.00 0.00 1.00 0.1150
1.00 1.00 -1.00 0.0840
-1.00 -1.00 1.00 0.0860
0.00 1.00 1.00 0.0930
0.00 -1.00 -1.00 0.1020
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
C6 O1 B1 106.98(10) . .
C2 C1 O2 129.15(12) . .
C2 C1 C6 122.01(12) . .
O2 C1 C6 108.76(11) . .
C7 N1 C19 126.60(11) . .
C7 N1 C8 112.81(11) . .
C19 N1 C8 118.53(10) . .
O2 B1 O1 107.15(11) . .
O2 B1 B2 130.65(12) . .
O1 B1 B2 121.93(12) . .
C1 O2 B1 107.50(10) . .
C1 C2 C3 116.62(13) . .
C1 C2 H2 121.7 . .
C3 C2 H2 121.7 . .
C7 N2 C10 127.29(11) . .
C7 N2 C9 112.80(11) . .
C10 N2 C9 119.10(11) . .
C7 B2 B1 116.87(11) . .
C7 B2 B2 109.62(13) . 2_666
B1 B2 B2 110.58(13) . 2_666
C7 B2 H1 106.0(8) . .
B1 B2 H1 104.9(8) . .
B2 B2 H1 108.4(8) 2_666 .
O1 C6 C5 128.25(12) . .
O1 C6 C1 109.61(11) . .
C5 C6 C1 122.07(12) . .
C6 C5 C4 116.61(13) . .
C6 C5 H5 121.7 . .
C4 C5 H5 121.7 . .
C3 C4 C5 121.23(13) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C4 C3 C2 121.45(13) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
N2 C7 N1 107.60(11) . .
N2 C7 B2 129.53(11) . .
N1 C7 B2 122.71(11) . .
N1 C8 C9 102.75(11) . .
N1 C8 H8A 111.2 . .
C9 C8 H8A 111.2 . .
N1 C8 H8AB 111.2 . .
C9 C8 H8AB 111.2 . .
H8A C8 H8AB 109.1 . .
N2 C9 C8 102.93(11) . .
N2 C9 H9A 111.2 . .
C8 C9 H9A 111.2 . .
N2 C9 H9AB 111.2 . .
C8 C9 H9AB 111.2 . .
H9A C9 H9AB 109.1 . .
C11 C10 C15 120.88(12) . .
C11 C10 N2 120.78(12) . .
C15 C10 N2 117.99(12) . .
C13 C12 C11 122.47(13) . .
C13 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C12 C11 C10 117.93(13) . .
C12 C11 C16 118.45(12) . .
C10 C11 C16 123.53(12) . .
C12 C13 C14 118.02(12) . .
C12 C13 C17 120.39(13) . .
C14 C13 C17 121.58(13) . .
C13 C14 C15 121.94(13) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C14 C15 C10 118.37(12) . .
C14 C15 C18 119.15(12) . .
C10 C15 C18 122.36(12) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 121.40(12) . .
C24 C19 N1 118.74(12) . .
C20 C19 N1 119.68(12) . .
C21 C20 C19 117.81(13) . .
C21 C20 C28 119.02(12) . .
C19 C20 C28 123.17(12) . .
C22 C21 C20 121.64(13) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C23 C22 C21 119.69(13) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 121.29(13) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C19 118.16(13) . .
C23 C24 C25 119.05(12) . .
C19 C24 C25 122.79(12) . .
C24 C25 C26 111.03(12) . .
C24 C25 C27 111.29(11) . .
C26 C25 C27 109.85(12) . .
C24 C25 H25 108.2 . .
C26 C25 H25 108.2 . .
C27 C25 H25 108.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C20 C28 C29 113.17(12) . .
C20 C28 C30 110.86(12) . .
C29 C28 C30 110.08(13) . .
C20 C28 H28 107.5 . .
C29 C28 H28 107.5 . .
C30 C28 H28 107.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C2_1 C1_1 C3_1 120.99(18) . 2_655
C2_1 C1_1 H1_1 119.5 . .
C3_1 C1_1 H1_1 119.5 2_655 .
C3_1 C2_1 C1_1 119.27(17) . .
C3_1 C2_1 H2_1 120.4 . .
C1_1 C2_1 H2_1 120.4 . .
C2_1 C3_1 C1_1 119.73(17) . 2_655
C2_1 C3_1 H3_1 120.1 . .
C1_1 C3_1 H3_1 120.1 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C6 1.3715(16) .
O1 B1 1.4256(18) .
C1 C2 1.3755(19) .
C1 O2 1.3764(16) .
C1 C6 1.3851(19) .
N1 C7 1.3564(17) .
N1 C19 1.4448(17) .
N1 C8 1.4708(17) .
B1 O2 1.4179(18) .
B1 B2 1.679(2) .
C2 C3 1.398(2) .
C2 H2 0.9500 .
N2 C7 1.3546(17) .
N2 C10 1.4431(16) .
N2 C9 1.4678(17) .
B2 C7 1.5848(19) .
B2 B2 1.842(3) 2_666
B2 H1 1.136(16) .
C6 C5 1.3771(19) .
C5 C4 1.399(2) .
C5 H5 0.9500 .
C4 C3 1.391(2) .
C4 H4 0.9500 .
C3 H3 0.9500 .
C8 C9 1.5204(19) .
C8 H8A 0.9900 .
C8 H8AB 0.9900 .
C9 H9A 0.9900 .
C9 H9AB 0.9900 .
C10 C11 1.3991(19) .
C10 C15 1.4048(19) .
C12 C13 1.387(2) .
C12 C11 1.3960(19) .
C12 H12 0.9500 .
C11 C16 1.5055(19) .
C13 C14 1.388(2) .
C13 C17 1.5087(19) .
C14 C15 1.3939(19) .
C14 H14 0.9500 .
C15 C18 1.5091(19) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.4024(19) .
C19 C20 1.4101(19) .
C20 C21 1.3921(19) .
C20 C28 1.5213(19) .
C21 C22 1.384(2) .
C21 H21 0.9500 .
C22 C23 1.379(2) .
C22 H22 0.9500 .
C23 C24 1.3983(19) .
C23 H23 0.9500 .
C24 C25 1.5165(19) .
C25 C26 1.5311(19) .
C25 C27 1.5330(19) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.531(2) .
C28 C30 1.534(2) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C1_1 C2_1 1.376(3) .
C1_1 C3_1 1.381(3) 2_655
C1_1 H1_1 0.9500 .
C2_1 C3_1 1.363(3) .
C2_1 H2_1 0.9500 .
C3_1 C1_1 1.381(3) 2_655
C3_1 H3_1 0.9500 .
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
C6 O1 B1 O2 -0.76(14) . .
C6 O1 B1 B2 173.89(12) . .
C2 C1 O2 B1 -176.88(14) . .
C6 C1 O2 B1 -0.04(14) . .
O1 B1 O2 C1 0.49(14) . .
B2 B1 O2 C1 -173.52(13) . .
O2 C1 C2 C3 176.77(13) . .
C6 C1 C2 C3 0.3(2) . .
O2 B1 B2 C7 -3.7(2) . .
O1 B1 B2 C7 -176.91(11) . .
O2 B1 B2 B2 -129.99(16) . 2_666
O1 B1 B2 B2 56.76(18) . 2_666
B1 O1 C6 C5 177.70(14) . .
B1 O1 C6 C1 0.75(14) . .
C2 C1 C6 O1 176.66(12) . .
O2 C1 C6 O1 -0.45(15) . .
C2 C1 C6 C5 -0.5(2) . .
O2 C1 C6 C5 -177.63(12) . .
O1 C6 C5 C4 -176.43(13) . .
C1 C6 C5 C4 0.2(2) . .
C6 C5 C4 C3 0.3(2) . .
C5 C4 C3 C2 -0.6(2) . .
C1 C2 C3 C4 0.2(2) . .
C10 N2 C7 N1 -164.68(12) . .
C9 N2 C7 N1 4.87(15) . .
C10 N2 C7 B2 19.8(2) . .
C9 N2 C7 B2 -170.63(13) . .
C19 N1 C7 N2 165.70(12) . .
C8 N1 C7 N2 2.43(15) . .
C19 N1 C7 B2 -18.4(2) . .
C8 N1 C7 B2 178.31(12) . .
B1 B2 C7 N2 -64.75(18) . .
B2 B2 C7 N2 62.05(19) 2_666 .
B1 B2 C7 N1 120.34(13) . .
B2 B2 C7 N1 -112.86(15) 2_666 .
C7 N1 C8 C9 -8.13(15) . .
C19 N1 C8 C9 -172.88(12) . .
C7 N2 C9 C8 -9.63(16) . .
C10 N2 C9 C8 160.86(12) . .
N1 C8 C9 N2 9.93(14) . .
C7 N2 C10 C11 -101.94(16) . .
C9 N2 C10 C11 89.10(16) . .
C7 N2 C10 C15 84.78(17) . .
C9 N2 C10 C15 -84.19(15) . .
C13 C12 C11 C10 1.9(2) . .
C13 C12 C11 C16 -174.74(13) . .
C15 C10 C11 C12 -6.61(19) . .
N2 C10 C11 C12 -179.69(12) . .
C15 C10 C11 C16 169.88(13) . .
N2 C10 C11 C16 -3.2(2) . .
C11 C12 C13 C14 2.5(2) . .
C11 C12 C13 C17 -178.85(13) . .
C12 C13 C14 C15 -2.4(2) . .
C17 C13 C14 C15 178.99(13) . .
C13 C14 C15 C10 -2.2(2) . .
C13 C14 C15 C18 174.12(12) . .
C11 C10 C15 C14 6.74(19) . .
N2 C10 C15 C14 -179.99(12) . .
C11 C10 C15 C18 -169.41(12) . .
N2 C10 C15 C18 3.87(19) . .
C7 N1 C19 C24 119.13(14) . .
C8 N1 C19 C24 -78.44(16) . .
C7 N1 C19 C20 -65.68(18) . .
C8 N1 C19 C20 96.75(15) . .
C24 C19 C20 C21 -1.3(2) . .
N1 C19 C20 C21 -176.37(12) . .
C24 C19 C20 C28 177.39(12) . .
N1 C19 C20 C28 2.33(19) . .
C19 C20 C21 C22 1.1(2) . .
C28 C20 C21 C22 -177.70(13) . .
C20 C21 C22 C23 -0.2(2) . .
C21 C22 C23 C24 -0.5(2) . .
C22 C23 C24 C19 0.3(2) . .
C22 C23 C24 C25 -179.72(13) . .
C20 C19 C24 C23 0.67(19) . .
N1 C19 C24 C23 175.77(12) . .
C20 C19 C24 C25 -179.35(12) . .
N1 C19 C24 C25 -4.24(19) . .
C23 C24 C25 C26 56.39(16) . .
C19 C24 C25 C26 -123.60(14) . .
C23 C24 C25 C27 -66.31(17) . .
C19 C24 C25 C27 113.70(15) . .
C21 C20 C28 C29 -45.15(18) . .
C19 C20 C28 C29 136.17(14) . .
C21 C20 C28 C30 79.10(17) . .
C19 C20 C28 C30 -99.58(16) . .
C3_1 C1_1 C2_1 C3_1 0.1(4) 2_655 .
C1_1 C2_1 C3_1 C1_1 -0.1(4) . 2_655
