#------------------------------------------------------------------------------
#$Date: 2017-11-29 10:19:42 +0200 (Wed, 29 Nov 2017) $
#$Revision: 203764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548301.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_1548301
loop_
_publ_author_name
'Hiroki Asakawa'
'Ka-Ho Lee'
'Zhenyang Lin'
'Makoto Yamashita'
_publ_section_title
;
 Facile scission of isonitrile carbon-nitrogen triple bond using a
 diborane(4) reagent
;
_journal_name_full               'Nature Communications'
_journal_page_first              4245
_journal_paper_doi               10.1038/ncomms5245
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C34 H52 B2 N2 O2'
_chemical_formula_sum            'C34 H52 B2 N2 O2'
_chemical_formula_weight         542.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.731(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.923(6)
_cell_length_b                   15.760(6)
_cell_length_c                   15.026(5)
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.3379
_cell_measurement_theta_min      2.5848
_cell_volume                     3293(2)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 98.2000
_diffrn_measured_fraction_theta_max 31.3379
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24020
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        31.3379
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.007
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       Block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0743
_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)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4071
_reflns_number_total             6390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            6.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               1548301
_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   0.987
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
B1 B 0.3104(2) 0.12336(19) 0.7158(2) 0.0250(7) Uani 1 1 d . . . . .
B2 B 0.5323(2) 0.2154(2) 0.63105(18) 0.0252(7) Uani 1 1 d . . . . .
N1 N 0.30932(15) 0.14485(14) 0.48702(14) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.48864(14) 0.13966(13) 0.65737(13) 0.0231(5) Uani 1 1 d . . . . .
O1 O 0.62761(12) 0.23703(12) 0.65265(11) 0.0299(5) Uani 1 1 d . . . . .
O2 O 0.48575(12) 0.27685(12) 0.57881(11) 0.0308(5) Uani 1 1 d . . . . .
C1 C 0.38378(18) 0.13201(16) 0.64410(16) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.34658(18) 0.14257(16) 0.56061(17) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.26506(19) 0.21556(18) 0.43362(17) 0.0292(6) Uani 1 1 d . . . . .
C4 C 0.1709(2) 0.1801(2) 0.39285(18) 0.0378(7) Uani 1 1 d . . . . .
H4 H 0.1842 0.1293 0.3579 0.057 Uiso 1 1 calc R U . . .
H4A H 0.1398 0.2229 0.3540 0.057 Uiso 1 1 calc R U . . .
H4B H 0.1282 0.1652 0.4405 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2465(2) 0.29116(19) 0.49300(19) 0.0388(7) Uani 1 1 d . . . . .
H5 H 0.2039 0.2741 0.5399 0.058 Uiso 1 1 calc R U . . .
H5A H 0.2159 0.3366 0.4573 0.058 Uiso 1 1 calc R U . . .
H5B H 0.3076 0.3116 0.5201 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3354(2) 0.2375(2) 0.36240(18) 0.0367(7) Uani 1 1 d . . . . .
H6 H 0.3953 0.2591 0.3909 0.055 Uiso 1 1 calc R U . . .
H6A H 0.3070 0.2809 0.3226 0.055 Uiso 1 1 calc R U . . .
H6B H 0.3491 0.1865 0.3279 0.055 Uiso 1 1 calc R U . . .
C7 C 0.54828(18) 0.06272(17) 0.68275(16) 0.0262(6) Uani 1 1 d . . . . .
C8 C 0.4855(2) -0.01594(17) 0.68979(18) 0.0307(6) Uani 1 1 d . . . . .
H8 H 0.4391 -0.0071 0.7359 0.046 Uiso 1 1 calc R U . . .
H8A H 0.5261 -0.0650 0.7055 0.046 Uiso 1 1 calc R U . . .
H8B H 0.4510 -0.0263 0.6325 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6040(2) 0.07797(18) 0.77182(17) 0.0339(7) Uani 1 1 d . . . . .
H9 H 0.6433 0.1292 0.7676 0.051 Uiso 1 1 calc R U . . .
H9A H 0.6457 0.0292 0.7858 0.051 Uiso 1 1 calc R U . . .
H9B H 0.5585 0.0852 0.8191 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6188(2) 0.04554(19) 0.60965(18) 0.0350(7) Uani 1 1 d . . . . .
H10 H 0.5828 0.0368 0.5527 0.052 Uiso 1 1 calc R U . . .
H10A H 0.6565 -0.0054 0.6248 0.052 Uiso 1 1 calc R U . . .
H10B H 0.6620 0.0942 0.6047 0.052 Uiso 1 1 calc R U . . .
C11 C 0.34711(17) 0.12765(16) 0.81794(16) 0.0239(6) Uani 1 1 d . . . . .
C12 C 0.33273(18) 0.05944(17) 0.87730(16) 0.0255(6) Uani 1 1 d . . . . .
C13 C 0.37737(18) 0.06048(18) 0.96244(17) 0.0285(6) Uani 1 1 d . . . . .
H13 H 0.3695 0.0130 1.0004 0.034 Uiso 1 1 calc R U . . .
C14 C 0.43303(18) 0.12850(18) 0.99388(17) 0.0281(6) Uani 1 1 d . . . . .
C15 C 0.44032(18) 0.19765(17) 0.93847(16) 0.0266(6) Uani 1 1 d . . . . .
H15 H 0.4739 0.2464 0.9603 0.032 Uiso 1 1 calc R U . . .
C16 C 0.40019(18) 0.19874(17) 0.85126(16) 0.0245(6) Uani 1 1 d . . . . .
C17 C 0.27115(19) -0.01598(17) 0.85076(17) 0.0304(6) Uani 1 1 d . . . . .
H17 H 0.3037 -0.0499 0.8066 0.046 Uiso 1 1 calc R U . . .
H17A H 0.2091 0.0038 0.8250 0.046 Uiso 1 1 calc R U . . .
H17B H 0.2606 -0.0508 0.9034 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4819(2) 0.1277(2) 1.08605(17) 0.0365(7) Uani 1 1 d . . . . .
H18 H 0.5518 0.1255 1.0809 0.055 Uiso 1 1 calc R U . . .
H18A H 0.4608 0.0779 1.1188 0.055 Uiso 1 1 calc R U . . .
H18B H 0.4648 0.1793 1.1181 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4130(2) 0.27794(17) 0.79738(18) 0.0316(7) Uani 1 1 d . . . . .
H19 H 0.3798 0.3253 0.8250 0.047 Uiso 1 1 calc R U . . .
H19A H 0.3858 0.2692 0.7367 0.047 Uiso 1 1 calc R U . . .
H19B H 0.4816 0.2911 0.7953 0.047 Uiso 1 1 calc R U . . .
C20 C 0.19889(18) 0.11040(17) 0.68836(16) 0.0249(6) Uani 1 1 d . . . . .
C21 C 0.16252(19) 0.03890(17) 0.63976(17) 0.0279(6) Uani 1 1 d . . . . .
C22 C 0.0630(2) 0.02820(19) 0.62367(18) 0.0345(7) Uani 1 1 d . . . . .
H22 H 0.0404 -0.0204 0.5917 0.041 Uiso 1 1 calc R U . . .
C23 C -0.0032(2) 0.0864(2) 0.65309(19) 0.0365(7) Uani 1 1 d . . . . .
C24 C 0.03237(19) 0.15794(19) 0.69862(17) 0.0327(7) Uani 1 1 d . . . . .
H24 H -0.0117 0.1990 0.7187 0.039 Uiso 1 1 calc R U . . .
C25 C 0.13088(19) 0.17092(17) 0.71551(16) 0.0283(6) Uani 1 1 d . . . . .
C26 C 0.2280(2) -0.02881(18) 0.60494(18) 0.0341(7) Uani 1 1 d . . . . .
H26 H 0.1892 -0.0766 0.5820 0.051 Uiso 1 1 calc R U . . .
H26A H 0.2722 -0.0484 0.6533 0.051 Uiso 1 1 calc R U . . .
H26B H 0.2650 -0.0052 0.5569 0.051 Uiso 1 1 calc R U . . .
C27 C -0.1108(2) 0.0722(2) 0.6389(2) 0.0537(9) Uani 1 1 d . . . . .
H27 H -0.1229 0.0322 0.5896 0.080 Uiso 1 1 calc R U . . .
H27A H -0.1425 0.1263 0.6244 0.080 Uiso 1 1 calc R U . . .
H27B H -0.1365 0.0489 0.6934 0.080 Uiso 1 1 calc R U . . .
C28 C 0.1622(2) 0.25222(18) 0.76126(18) 0.0322(7) Uani 1 1 d . . . . .
H28 H 0.2032 0.2389 0.8142 0.048 Uiso 1 1 calc R U . . .
H28A H 0.1054 0.2836 0.7790 0.048 Uiso 1 1 calc R U . . .
H28B H 0.1982 0.2869 0.7203 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6517(2) 0.30654(19) 0.59337(17) 0.0318(7) Uani 1 1 d . . . . .
C30 C 0.5523(2) 0.34902(18) 0.57252(18) 0.0331(7) Uani 1 1 d . . . . .
C31 C 0.7255(2) 0.3626(2) 0.64070(19) 0.0414(8) Uani 1 1 d . . . . .
H31 H 0.7012 0.3814 0.6976 0.062 Uiso 1 1 calc R U . . .
H31A H 0.7379 0.4122 0.6036 0.062 Uiso 1 1 calc R U . . .
H31B H 0.7853 0.3307 0.6517 0.062 Uiso 1 1 calc R U . . .
C32 C 0.6950(2) 0.2657(2) 0.51224(18) 0.0404(8) Uani 1 1 d . . . . .
H32 H 0.7513 0.2319 0.5315 0.061 Uiso 1 1 calc R U . . .
H32A H 0.7145 0.3101 0.4711 0.061 Uiso 1 1 calc R U . . .
H32B H 0.6470 0.2289 0.4820 0.061 Uiso 1 1 calc R U . . .
C33 C 0.5259(2) 0.41378(19) 0.64189(19) 0.0414(8) Uani 1 1 d . . . . .
H33 H 0.4578 0.4288 0.6330 0.062 Uiso 1 1 calc R U . . .
H33A H 0.5655 0.4647 0.6360 0.062 Uiso 1 1 calc R U . . .
H33B H 0.5374 0.3896 0.7016 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5399(2) 0.3852(2) 0.47899(19) 0.0452(8) Uani 1 1 d . . . . .
H34 H 0.5481 0.3399 0.4353 0.068 Uiso 1 1 calc R U . . .
H34A H 0.5882 0.4295 0.4709 0.068 Uiso 1 1 calc R U . . .
H34B H 0.4754 0.4097 0.4704 0.068 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_
_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 C11 118.7(2) . .
C1 B1 C20 120.2(2) . .
C11 B1 C20 121.1(2) . .
O2 B2 O1 112.0(2) . .
O2 B2 N2 123.7(2) . .
O1 B2 N2 124.2(2) . .
C2 N1 C3 132.0(2) . .
B2 N2 C1 118.2(2) . .
B2 N2 C7 120.9(2) . .
C1 N2 C7 120.0(2) . .
B2 O1 C29 106.58(19) . .
B2 O2 C30 107.2(2) . .
C2 C1 N2 116.9(2) . .
C2 C1 B1 115.4(2) . .
N2 C1 B1 127.3(2) . .
N1 C2 C1 173.9(3) . .
N1 C3 C5 110.4(2) . .
N1 C3 C6 106.5(2) . .
C5 C3 C6 111.6(3) . .
N1 C3 C4 105.5(2) . .
C5 C3 C4 110.9(2) . .
C6 C3 C4 111.7(2) . .
C3 C4 H4 109.5 . .
C3 C4 H4A 109.5 . .
H4 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C5 H5 109.5 . .
C3 C5 H5A 109.5 . .
H5 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C6 H6 109.5 . .
C3 C6 H6A 109.5 . .
H6 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C7 C8 111.2(2) . .
N2 C7 C10 108.9(2) . .
C8 C7 C10 107.2(2) . .
N2 C7 C9 110.1(2) . .
C8 C7 C9 109.6(2) . .
C10 C7 C9 109.8(2) . .
C7 C8 H8 109.5 . .
C7 C8 H8A 109.5 . .
H8 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C9 H9 109.5 . .
C7 C9 H9A 109.5 . .
H9 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C10 H10 109.5 . .
C7 C10 H10A 109.5 . .
H10 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C12 C11 C16 117.6(2) . .
C12 C11 B1 121.6(2) . .
C16 C11 B1 120.7(2) . .
C13 C12 C11 119.9(2) . .
C13 C12 C17 118.3(2) . .
C11 C12 C17 121.8(2) . .
C14 C13 C12 122.5(3) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C15 C14 C13 117.4(2) . .
C15 C14 C18 121.1(2) . .
C13 C14 C18 121.5(2) . .
C14 C15 C16 122.5(2) . .
C14 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C15 C16 C11 119.9(2) . .
C15 C16 C19 117.5(2) . .
C11 C16 C19 122.6(2) . .
C12 C17 H17 109.5 . .
C12 C17 H17A 109.5 . .
H17 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C18 H18 109.5 . .
C14 C18 H18A 109.5 . .
H18 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C19 H19 109.5 . .
C16 C19 H19A 109.5 . .
H19 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C25 C20 C21 117.0(2) . .
C25 C20 B1 119.5(2) . .
C21 C20 B1 123.4(2) . .
C22 C21 C20 120.5(3) . .
C22 C21 C26 117.5(2) . .
C20 C21 C26 122.0(2) . .
C23 C22 C21 122.1(3) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C22 C23 C24 117.6(2) . .
C22 C23 C27 121.6(3) . .
C24 C23 C27 120.8(3) . .
C23 C24 C25 121.9(3) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C24 C25 C20 120.8(3) . .
C24 C25 C28 117.8(2) . .
C20 C25 C28 121.3(2) . .
C21 C26 H26 109.5 . .
C21 C26 H26A 109.5 . .
H26 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C27 H27 109.5 . .
C23 C27 H27A 109.5 . .
H27 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C28 H28 109.5 . .
C25 C28 H28A 109.5 . .
H28 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O1 C29 C31 108.8(2) . .
O1 C29 C32 106.3(2) . .
C31 C29 C32 109.7(2) . .
O1 C29 C30 102.6(2) . .
C31 C29 C30 115.0(3) . .
C32 C29 C30 113.7(2) . .
O2 C30 C33 107.6(2) . .
O2 C30 C34 107.8(2) . .
C33 C30 C34 111.2(3) . .
O2 C30 C29 102.2(2) . .
C33 C30 C29 113.2(2) . .
C34 C30 C29 114.2(2) . .
C29 C31 H31 109.5 . .
C29 C31 H31A 109.5 . .
H31 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C32 H32 109.5 . .
C29 C32 H32A 109.5 . .
H32 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C33 H33 109.5 . .
C30 C33 H33A 109.5 . .
H33 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C34 H34 109.5 . .
C30 C34 H34A 109.5 . .
H34 C34 H34A 109.5 . .
C30 C34 H34B 109.5 . .
H34 C34 H34B 109.5 . .
H34A C34 H34B 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 1.526(4) .
B1 C11 1.595(4) .
B1 C20 1.600(4) .
B2 O2 1.388(3) .
B2 O1 1.393(3) .
B2 N2 1.405(4) .
N1 C2 1.199(3) .
N1 C3 1.490(3) .
N2 C1 1.469(3) .
N2 C7 1.508(3) .
O1 C29 1.461(3) .
O2 C30 1.473(3) .
C1 C2 1.345(4) .
C3 C5 1.518(4) .
C3 C6 1.524(4) .
C3 C4 1.527(4) .
C4 H4 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 H5 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 H6 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 C8 1.523(4) .
C7 C10 1.531(4) .
C7 C9 1.533(3) .
C8 H8 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 H9 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 H10 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 C12 1.417(4) .
C11 C16 1.420(4) .
C12 C13 1.395(3) .
C12 C17 1.508(4) .
C13 C14 1.392(4) .
C13 H13 0.9500 .
C14 C15 1.378(4) .
C14 C18 1.514(3) .
C15 C16 1.400(3) .
C15 H15 0.9500 .
C16 C19 1.503(4) .
C17 H17 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 H18 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 H19 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20 C25 1.418(4) .
C20 C21 1.423(4) .
C21 C22 1.405(4) .
C21 C26 1.513(4) .
C22 C23 1.388(4) .
C22 H22 0.9500 .
C23 C24 1.398(4) .
C23 C27 1.520(4) .
C24 C25 1.398(4) .
C24 H24 0.9500 .
C25 C28 1.509(4) .
C26 H26 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 H27 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 H28 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 C31 1.507(4) .
C29 C32 1.528(4) .
C29 C30 1.556(4) .
C30 C33 1.517(4) .
C30 C34 1.519(4) .
C31 H31 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 H32 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C33 H33 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C34 H34 0.9800 .
C34 H34A 0.9800 .
C34 H34B 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
O2 B2 N2 C1 -12.3(4) . . . .
O1 B2 N2 C1 169.0(2) . . . .
O2 B2 N2 C7 156.7(2) . . . .
O1 B2 N2 C7 -22.0(4) . . . .
O2 B2 O1 C29 -14.5(3) . . . .
N2 B2 O1 C29 164.4(3) . . . .
O1 B2 O2 C30 -6.0(3) . . . .
N2 B2 O2 C30 175.2(2) . . . .
B2 N2 C1 C2 56.9(3) . . . .
C7 N2 C1 C2 -112.2(3) . . . .
B2 N2 C1 B1 -115.5(3) . . . .
C7 N2 C1 B1 75.3(3) . . . .
C11 B1 C1 C2 -168.9(2) . . . .
C20 B1 C1 C2 11.0(4) . . . .
C11 B1 C1 N2 3.6(4) . . . .
C20 B1 C1 N2 -176.5(2) . . . .
C2 N1 C3 C5 -15.1(4) . . . .
C2 N1 C3 C6 106.2(3) . . . .
C2 N1 C3 C4 -134.9(3) . . . .
B2 N2 C7 C8 -168.1(2) . . . .
C1 N2 C7 C8 0.7(3) . . . .
B2 N2 C7 C10 -50.2(3) . . . .
C1 N2 C7 C10 118.6(2) . . . .
B2 N2 C7 C9 70.3(3) . . . .
C1 N2 C7 C9 -120.9(2) . . . .
C1 B1 C11 C12 -120.6(3) . . . .
C20 B1 C11 C12 59.5(3) . . . .
C1 B1 C11 C16 56.0(3) . . . .
C20 B1 C11 C16 -123.9(3) . . . .
C16 C11 C12 C13 -5.7(4) . . . .
B1 C11 C12 C13 171.0(2) . . . .
C16 C11 C12 C17 175.3(2) . . . .
B1 C11 C12 C17 -8.0(4) . . . .
C11 C12 C13 C14 3.0(4) . . . .
C17 C12 C13 C14 -177.9(2) . . . .
C12 C13 C14 C15 2.2(4) . . . .
C12 C13 C14 C18 -179.1(2) . . . .
C13 C14 C15 C16 -4.7(4) . . . .
C18 C14 C15 C16 176.6(2) . . . .
C14 C15 C16 C11 2.0(4) . . . .
C14 C15 C16 C19 180.0(3) . . . .
C12 C11 C16 C15 3.3(4) . . . .
B1 C11 C16 C15 -173.4(2) . . . .
C12 C11 C16 C19 -174.6(2) . . . .
B1 C11 C16 C19 8.7(4) . . . .
C1 B1 C20 C25 -119.8(3) . . . .
C11 B1 C20 C25 60.1(3) . . . .
C1 B1 C20 C21 62.3(3) . . . .
C11 B1 C20 C21 -117.8(3) . . . .
C25 C20 C21 C22 -2.8(4) . . . .
B1 C20 C21 C22 175.1(2) . . . .
C25 C20 C21 C26 178.3(2) . . . .
B1 C20 C21 C26 -3.8(4) . . . .
C20 C21 C22 C23 0.7(4) . . . .
C26 C21 C22 C23 179.7(3) . . . .
C21 C22 C23 C24 1.1(4) . . . .
C21 C22 C23 C27 -177.3(3) . . . .
C22 C23 C24 C25 -0.8(4) . . . .
C27 C23 C24 C25 177.6(3) . . . .
C23 C24 C25 C20 -1.3(4) . . . .
C23 C24 C25 C28 177.1(3) . . . .
C21 C20 C25 C24 3.1(4) . . . .
B1 C20 C25 C24 -174.9(2) . . . .
C21 C20 C25 C28 -175.3(2) . . . .
B1 C20 C25 C28 6.7(4) . . . .
B2 O1 C29 C31 149.5(2) . . . .
B2 O1 C29 C32 -92.4(2) . . . .
B2 O1 C29 C30 27.2(3) . . . .
B2 O2 C30 C33 -97.2(2) . . . .
B2 O2 C30 C34 142.8(2) . . . .
B2 O2 C30 C29 22.2(3) . . . .
O1 C29 C30 O2 -29.9(2) . . . .
C31 C29 C30 O2 -147.8(2) . . . .
C32 C29 C30 O2 84.5(3) . . . .
O1 C29 C30 C33 85.5(3) . . . .
C31 C29 C30 C33 -32.5(3) . . . .
C32 C29 C30 C33 -160.1(2) . . . .
O1 C29 C30 C34 -145.9(2) . . . .
C31 C29 C30 C34 96.1(3) . . . .
C32 C29 C30 C34 -31.5(3) . . . .
