#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:04:22 +0100 (vie 04 de feb de 2022) $
#$Revision: 272558 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/94/7129493.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_7129493
loop_
_publ_author_name
'Devillard, Marc'
'Cordier, Marie'
'Roisnel, Thierry'
'Dinoi, Chiara'
'Del Rosal, Iker'
'Alcaraz, Gilles'
_publ_section_title
;
 Hydroboration of vinyl halides with mesitylborane: a direct access to
 (mesityl)(alkyl)haloboranes.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1589
_journal_page_last               1592
_journal_paper_doi               10.1039/d1cc06365k
_journal_volume                  58
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H32 B N'
_chemical_formula_sum            'C27 H32 B N'
_chemical_formula_weight         381.34
_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'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.335(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5003(11)
_cell_length_b                   10.5542(10)
_cell_length_c                   18.008(2)
_cell_measurement_reflns_used    2026
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.7442
_cell_measurement_theta_min      2.2367
_cell_measurement_wavelength     0.710730
_cell_volume                     2185.7(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14353
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.619
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4940
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0623P)²+0.9129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2888
_reflns_number_total             4940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc06365k2.cif
_cod_data_source_block           MD388
_cod_depositor_comments
'Adding full bibliography for 7129491--7129494.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129493
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
N1 N 0.55711(15) 0.44857(16) 0.33018(10) 0.0258(4) Uani 1 1 d . . . . .
C1 C 0.54093(19) 0.3726(2) 0.38893(13) 0.0301(5) Uani 1 1 d . . . . .
H1 H 0.512006 0.407549 0.433783 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5652(2) 0.2457(2) 0.38567(14) 0.0374(6) Uani 1 1 d . . . . .
H2 H 0.553203 0.193286 0.427828 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6075(2) 0.1943(2) 0.32006(15) 0.0414(7) Uani 1 1 d . . . . .
H3 H 0.626086 0.106740 0.317191 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6222(2) 0.2716(2) 0.25940(15) 0.0374(6) Uani 1 1 d . . . . .
H4 H 0.650495 0.237839 0.214084 0.045 Uiso 1 1 calc R U . . .
C5 C 0.59529(19) 0.3991(2) 0.26488(13) 0.0292(5) Uani 1 1 d . . . . .
C6 C 0.60363(19) 0.4987(2) 0.20897(13) 0.0294(5) Uani 1 1 d . . . . .
C7 C 0.6351(2) 0.4824(2) 0.13525(14) 0.0404(7) Uani 1 1 d . . . . .
H7 H 0.658407 0.401787 0.117189 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6316(2) 0.5870(2) 0.08875(14) 0.0436(7) Uani 1 1 d . . . . .
H8 H 0.651712 0.578686 0.037891 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5988(2) 0.7035(2) 0.11670(14) 0.0390(6) Uani 1 1 d . . . . .
H9 H 0.596122 0.774582 0.084385 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5698(2) 0.7191(2) 0.19071(13) 0.0323(6) Uani 1 1 d . . . . .
H10 H 0.549144 0.800669 0.208652 0.039 Uiso 1 1 calc R U . . .
C11 C 0.57068(18) 0.6159(2) 0.23898(13) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.61048(18) 0.67771(19) 0.38601(12) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.57660(18) 0.7983(2) 0.41377(12) 0.0266(5) Uani 1 1 d . . . . .
C14 C 0.63456(19) 0.8543(2) 0.47310(12) 0.0310(5) Uani 1 1 d . . . . .
H14 H 0.607875 0.934074 0.490543 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7291(2) 0.7995(2) 0.50790(13) 0.0331(6) Uani 1 1 d . . . . .
C16 C 0.7713(2) 0.6898(2) 0.47557(13) 0.0322(6) Uani 1 1 d . . . . .
H16 H 0.840430 0.653118 0.495153 0.039 Uiso 1 1 calc R U . . .
C17 C 0.71652(19) 0.6307(2) 0.41534(13) 0.0282(5) Uani 1 1 d . . . . .
C18 C 0.4805(2) 0.8760(2) 0.37865(14) 0.0350(6) Uani 1 1 d . . . . .
H18A H 0.405031 0.845873 0.396456 0.052 Uiso 1 1 calc R U . . .
H18B H 0.483679 0.867312 0.324521 0.052 Uiso 1 1 calc R U . . .
H18C H 0.490440 0.965331 0.392212 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7867(3) 0.8589(3) 0.57463(16) 0.0540(8) Uani 1 1 d . . . . .
H19A H 0.748419 0.939488 0.586053 0.081 Uiso 1 1 calc R U . . .
H19B H 0.868969 0.874197 0.563995 0.081 Uiso 1 1 calc R U . . .
H19C H 0.780125 0.801710 0.617269 0.081 Uiso 1 1 calc R U . . .
C20 C 0.7821(2) 0.5205(2) 0.38192(16) 0.0397(6) Uani 1 1 d . . . . .
H20A H 0.751067 0.440792 0.401533 0.060 Uiso 1 1 calc R U . . .
H20B H 0.864736 0.527403 0.394789 0.060 Uiso 1 1 calc R U . . .
H20C H 0.772847 0.521793 0.327788 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3878(7) 0.6151(17) 0.3301(7) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H21 H 0.366575 0.700979 0.310862 0.038 Uiso 0.394(3) 1 calc R U P A 1
C22 C 0.3283(6) 0.5156(9) 0.2793(5) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H22A H 0.372742 0.510485 0.232477 0.038 Uiso 0.394(3) 1 calc R U P A 1
H22B H 0.334233 0.431911 0.303878 0.038 Uiso 0.394(3) 1 calc R U P A 1
C23 C 0.2013(6) 0.5388(7) 0.2597(3) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H23A H 0.198002 0.612461 0.225727 0.038 Uiso 0.394(3) 1 calc R U P A 1
H23B H 0.173044 0.464378 0.231440 0.038 Uiso 0.394(3) 1 calc R U P A 1
C24 C 0.1184(5) 0.5624(6) 0.3206(3) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H24A H 0.118578 0.486999 0.353359 0.038 Uiso 0.394(3) 1 calc R U P A 1
H24B H 0.039598 0.569156 0.298583 0.038 Uiso 0.394(3) 1 calc R U P A 1
C25 C 0.1383(5) 0.6776(5) 0.3686(3) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H25A H 0.156698 0.749036 0.335089 0.038 Uiso 0.394(3) 1 calc R U P A 1
H25B H 0.063342 0.698053 0.392627 0.038 Uiso 0.394(3) 1 calc R U P A 1
C26 C 0.2270(7) 0.6759(8) 0.4268(4) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H26A H 0.192060 0.637923 0.471725 0.038 Uiso 0.394(3) 1 calc R U P A 1
H26B H 0.246593 0.764876 0.439069 0.038 Uiso 0.394(3) 1 calc R U P A 1
C27 C 0.3418(8) 0.6050(16) 0.4109(6) 0.0314(4) Uani 0.394(3) 1 d D U P A 1
H27A H 0.330476 0.514280 0.422717 0.038 Uiso 0.394(3) 1 calc R U P A 1
H27B H 0.402492 0.637965 0.444978 0.038 Uiso 0.394(3) 1 calc R U P A 1
C21B C 0.3872(7) 0.6128(14) 0.3327(5) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H21B H 0.369393 0.703736 0.321933 0.038 Uiso 0.334(3) 1 calc R U P A 2
C22B C 0.3148(6) 0.5366(9) 0.2751(5) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H22C H 0.349025 0.550198 0.225384 0.038 Uiso 0.334(3) 1 calc R U P A 2
H22D H 0.322497 0.445337 0.286849 0.038 Uiso 0.334(3) 1 calc R U P A 2
C23B C 0.1858(5) 0.5690(8) 0.2709(3) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H23C H 0.179152 0.661641 0.263342 0.038 Uiso 0.334(3) 1 calc R U P A 2
H23D H 0.153462 0.527792 0.225902 0.038 Uiso 0.334(3) 1 calc R U P A 2
C24B C 0.1107(6) 0.5347(7) 0.3340(4) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H24C H 0.128363 0.445755 0.347423 0.038 Uiso 0.334(3) 1 calc R U P A 2
H24D H 0.029170 0.536585 0.315992 0.038 Uiso 0.334(3) 1 calc R U P A 2
C25B C 0.1165(5) 0.6120(7) 0.4040(4) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H25C H 0.066567 0.687267 0.396198 0.038 Uiso 0.334(3) 1 calc R U P A 2
H25D H 0.079783 0.561091 0.443652 0.038 Uiso 0.334(3) 1 calc R U P A 2
C26B C 0.2271(6) 0.6574(9) 0.4334(5) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H26C H 0.221624 0.656259 0.488250 0.038 Uiso 0.334(3) 1 calc R U P A 2
H26D H 0.235060 0.747228 0.418385 0.038 Uiso 0.334(3) 1 calc R U P A 2
C27B C 0.3408(7) 0.5893(14) 0.4123(5) 0.0314(4) Uani 0.334(3) 1 d D U P A 2
H27C H 0.328758 0.497076 0.418561 0.038 Uiso 0.334(3) 1 calc R U P A 2
H27D H 0.401954 0.615287 0.448122 0.038 Uiso 0.334(3) 1 calc R U P A 2
C21C C 0.3875(8) 0.6075(14) 0.3297(7) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H21C H 0.364056 0.685549 0.301909 0.038 Uiso 0.272(3) 1 calc R U P A 3
C22C C 0.3301(7) 0.4951(11) 0.2878(6) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H22E H 0.367338 0.487841 0.238519 0.038 Uiso 0.272(3) 1 calc R U P A 3
H22F H 0.347908 0.416411 0.315483 0.038 Uiso 0.272(3) 1 calc R U P A 3
C23C C 0.1995(7) 0.5017(9) 0.2759(4) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H23E H 0.183535 0.573332 0.241873 0.038 Uiso 0.272(3) 1 calc R U P A 3
H23F H 0.175519 0.423373 0.249737 0.038 Uiso 0.272(3) 1 calc R U P A 3
C24C C 0.1232(7) 0.5165(8) 0.3409(5) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H24E H 0.147908 0.453734 0.378624 0.038 Uiso 0.272(3) 1 calc R U P A 3
H24F H 0.043270 0.493492 0.325209 0.038 Uiso 0.272(3) 1 calc R U P A 3
C25C C 0.1174(6) 0.6440(8) 0.3783(5) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H25E H 0.089305 0.705614 0.340853 0.038 Uiso 0.272(3) 1 calc R U P A 3
H25F H 0.056852 0.638552 0.417046 0.038 Uiso 0.272(3) 1 calc R U P A 3
C26C C 0.2208(7) 0.6982(9) 0.4130(5) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H26E H 0.203492 0.712845 0.466118 0.038 Uiso 0.272(3) 1 calc R U P A 3
H26F H 0.234722 0.782174 0.390194 0.038 Uiso 0.272(3) 1 calc R U P A 3
C27C C 0.3352(8) 0.6215(14) 0.4086(6) 0.0314(4) Uani 0.272(3) 1 d D U P A 3
H27E H 0.320864 0.535708 0.428784 0.038 Uiso 0.272(3) 1 calc R U P A 3
H27F H 0.393857 0.662735 0.440993 0.038 Uiso 0.272(3) 1 calc R U P A 3
B1 B 0.5310(2) 0.6005(2) 0.32439(14) 0.0251(6) Uani 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
_geom_angle_publ_flag
C1 N1 C5 119.93(19) . . ?
C1 N1 B1 127.63(18) . . ?
C5 N1 B1 112.39(17) . . ?
N1 C1 C2 121.5(2) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.5(2) . . ?
N1 C5 C6 110.05(18) . . ?
C4 C5 C6 129.5(2) . . ?
C7 C6 C11 123.4(2) . . ?
C7 C6 C5 126.1(2) . . ?
C11 C6 C5 110.50(18) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 116.7(2) . . ?
C10 C11 B1 132.17(19) . . ?
C6 C11 B1 110.91(18) . . ?
C17 C12 C13 114.8(2) . . ?
C17 C12 B1 123.41(18) . . ?
C13 C12 B1 121.79(19) . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 C18 115.9(2) . . ?
C12 C13 C18 122.6(2) . . ?
C15 C14 C13 123.0(2) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 115.9(2) . . ?
C14 C15 C19 122.0(2) . . ?
C16 C15 C19 122.0(2) . . ?
C15 C16 C17 122.8(2) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C12 121.1(2) . . ?
C16 C17 C20 115.3(2) . . ?
C12 C17 C20 123.4(2) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C27 110.8(4) . . ?
C22 C21 B1 109.6(8) . . ?
C27 C21 B1 113.3(9) . . ?
C22 C21 H21 107.7 . . ?
C27 C21 H21 107.7 . . ?
B1 C21 H21 107.7 . . ?
C23 C22 C21 116.6(4) . . ?
C23 C22 H22A 108.1 . . ?
C21 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C21 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 C22 118.5(4) . . ?
C24 C23 H23A 107.7 . . ?
C22 C23 H23A 107.7 . . ?
C24 C23 H23B 107.7 . . ?
C22 C23 H23B 107.7 . . ?
H23A C23 H23B 107.1 . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 H24A 107.9 . . ?
C25 C24 H24A 107.9 . . ?
C23 C24 H24B 107.9 . . ?
C25 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25A 107.2 . . ?
C24 C25 H25A 107.2 . . ?
C26 C25 H25B 107.2 . . ?
C24 C25 H25B 107.2 . . ?
H25A C25 H25B 106.9 . . ?
C25 C26 C27 117.8(4) . . ?
C25 C26 H26A 107.8 . . ?
C27 C26 H26A 107.8 . . ?
C25 C26 H26B 107.8 . . ?
C27 C26 H26B 107.8 . . ?
H26A C26 H26B 107.2 . . ?
C26 C27 C21 115.9(4) . . ?
C26 C27 H27A 108.3 . . ?
C21 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C21 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C22B C21B C27B 110.4(4) . . ?
C22B C21B B1 115.4(6) . . ?
C27B C21B B1 114.6(7) . . ?
C22B C21B H21B 105.1 . . ?
C27B C21B H21B 105.1 . . ?
B1 C21B H21B 105.1 . . ?
C23B C22B C21B 115.8(4) . . ?
C23B C22B H22C 108.3 . . ?
C21B C22B H22C 108.3 . . ?
C23B C22B H22D 108.3 . . ?
C21B C22B H22D 108.3 . . ?
H22C C22B H22D 107.4 . . ?
C24B C23B C22B 118.7(5) . . ?
C24B C23B H23C 107.6 . . ?
C22B C23B H23C 107.6 . . ?
C24B C23B H23D 107.6 . . ?
C22B C23B H23D 107.6 . . ?
H23C C23B H23D 107.1 . . ?
C23B C24B C25B 119.3(4) . . ?
C23B C24B H24C 107.5 . . ?
C25B C24B H24C 107.5 . . ?
C23B C24B H24D 107.5 . . ?
C25B C24B H24D 107.5 . . ?
H24C C24B H24D 107.0 . . ?
C26B C25B C24B 121.2(4) . . ?
C26B C25B H25C 107.0 . . ?
C24B C25B H25C 107.0 . . ?
C26B C25B H25D 107.0 . . ?
C24B C25B H25D 107.0 . . ?
H25C C25B H25D 106.8 . . ?
C25B C26B C27B 119.8(5) . . ?
C25B C26B H26C 107.4 . . ?
C27B C26B H26C 107.4 . . ?
C25B C26B H26D 107.4 . . ?
C27B C26B H26D 107.4 . . ?
H26C C26B H26D 106.9 . . ?
C26B C27B C21B 116.7(5) . . ?
C26B C27B H27C 108.1 . . ?
C21B C27B H27C 108.1 . . ?
C26B C27B H27D 108.1 . . ?
C21B C27B H27D 108.1 . . ?
H27C C27B H27D 107.3 . . ?
C22C C21C C27C 110.6(4) . . ?
C22C C21C B1 111.1(7) . . ?
C27C C21C B1 116.6(8) . . ?
C22C C21C H21C 105.9 . . ?
C27C C21C H21C 105.9 . . ?
B1 C21C H21C 105.9 . . ?
C23C C22C C21C 116.8(5) . . ?
C23C C22C H22E 108.1 . . ?
C21C C22C H22E 108.1 . . ?
C23C C22C H22F 108.1 . . ?
C21C C22C H22F 108.1 . . ?
H22E C22C H22F 107.3 . . ?
C24C C23C C22C 119.1(5) . . ?
C24C C23C H23E 107.5 . . ?
C22C C23C H23E 107.5 . . ?
C24C C23C H23F 107.5 . . ?
C22C C23C H23F 107.5 . . ?
H23E C23C H23F 107.0 . . ?
C23C C24C C25C 118.5(5) . . ?
C23C C24C H24E 107.7 . . ?
C25C C24C H24E 107.7 . . ?
C23C C24C H24F 107.7 . . ?
C25C C24C H24F 107.7 . . ?
H24E C24C H24F 107.1 . . ?
C26C C25C C24C 120.3(5) . . ?
C26C C25C H25E 107.2 . . ?
C24C C25C H25E 107.2 . . ?
C26C C25C H25F 107.2 . . ?
C24C C25C H25F 107.2 . . ?
H25E C25C H25F 106.9 . . ?
C25C C26C C27C 117.7(5) . . ?
C25C C26C H26E 107.9 . . ?
C27C C26C H26E 107.9 . . ?
C25C C26C H26F 107.9 . . ?
C27C C26C H26F 107.9 . . ?
H26E C26C H26F 107.2 . . ?
C26C C27C C21C 115.5(5) . . ?
C26C C27C H27E 108.4 . . ?
C21C C27C H27E 108.4 . . ?
C26C C27C H27F 108.4 . . ?
C21C C27C H27F 108.4 . . ?
H27E C27C H27F 107.5 . . ?
C11 B1 N1 96.11(16) . . ?
C11 B1 C12 115.62(17) . . ?
N1 B1 C12 109.94(18) . . ?
C11 B1 C21C 109.7(5) . . ?
N1 B1 C21C 102.9(5) . . ?
C12 B1 C21C 119.2(4) . . ?
C11 B1 C21 109.7(5) . . ?
N1 B1 C21 105.7(6) . . ?
C12 B1 C21 117.3(4) . . ?
C11 B1 C21B 111.3(4) . . ?
N1 B1 C21B 104.7(5) . . ?
C12 B1 C21B 116.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.342(3) . ?
N1 C5 1.362(3) . ?
N1 B1 1.634(3) . ?
C1 C2 1.369(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.459(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 B1 1.615(3) . ?
C12 C17 1.416(3) . ?
C12 C13 1.423(3) . ?
C12 B1 1.649(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.512(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 C19 1.505(3) . ?
C16 C17 1.398(3) . ?
C16 H16 0.9500 . ?
C17 C20 1.513(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.550(4) . ?
C21 C27 1.553(4) . ?
C21 B1 1.658(9) . ?
C21 H21 1.0000 . ?
C22 C23 1.520(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.479(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.508(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.458(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.547(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C21B C22B 1.551(4) . ?
C21B C27B 1.553(4) . ?
C21B B1 1.666(9) . ?
C21B H21B 1.0000 . ?
C22B C23B 1.524(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.476(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.504(5) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.455(5) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.542(4) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C21C C22C 1.551(5) . ?
C21C C27C 1.553(4) . ?
C21C B1 1.655(9) . ?
C21C H21C 1.0000 . ?
C22C C23C 1.518(5) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.474(5) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C C25C 1.507(5) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C C26C 1.457(5) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C C27C 1.548(4) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
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
_geom_torsion_publ_flag
C5 N1 C1 C2 1.9(3) . . . . ?
B1 N1 C1 C2 179.1(2) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C1 N1 C5 C4 -2.6(3) . . . . ?
B1 N1 C5 C4 179.8(2) . . . . ?
C1 N1 C5 C6 178.7(2) . . . . ?
B1 N1 C5 C6 1.1(3) . . . . ?
C3 C4 C5 N1 1.5(4) . . . . ?
C3 C4 C5 C6 179.9(2) . . . . ?
N1 C5 C6 C7 -177.3(2) . . . . ?
C4 C5 C6 C7 4.1(4) . . . . ?
N1 C5 C6 C11 0.4(3) . . . . ?
C4 C5 C6 C11 -178.2(2) . . . . ?
C11 C6 C7 C8 -1.2(4) . . . . ?
C5 C6 C7 C8 176.2(2) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C6 0.9(3) . . . . ?
C9 C10 C11 B1 -173.7(2) . . . . ?
C7 C6 C11 C10 0.4(3) . . . . ?
C5 C6 C11 C10 -177.4(2) . . . . ?
C7 C6 C11 B1 176.1(2) . . . . ?
C5 C6 C11 B1 -1.7(3) . . . . ?
C17 C12 C13 C14 -9.5(3) . . . . ?
B1 C12 C13 C14 170.57(19) . . . . ?
C17 C12 C13 C18 167.32(19) . . . . ?
B1 C12 C13 C18 -12.6(3) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C18 C13 C14 C15 -175.6(2) . . . . ?
C13 C14 C15 C16 6.2(3) . . . . ?
C13 C14 C15 C19 -176.8(2) . . . . ?
C14 C15 C16 C17 -5.5(3) . . . . ?
C19 C15 C16 C17 177.5(2) . . . . ?
C15 C16 C17 C12 -2.9(3) . . . . ?
C15 C16 C17 C20 173.4(2) . . . . ?
C13 C12 C17 C16 10.1(3) . . . . ?
B1 C12 C17 C16 -169.89(19) . . . . ?
C13 C12 C17 C20 -165.89(19) . . . . ?
B1 C12 C17 C20 14.1(3) . . . . ?
C27 C21 C22 C23 71.7(9) . . . . ?
B1 C21 C22 C23 -162.6(9) . . . . ?
C21 C22 C23 C24 -52.2(8) . . . . ?
C22 C23 C24 C25 61.9(8) . . . . ?
C23 C24 C25 C26 -78.3(8) . . . . ?
C24 C25 C26 C27 37.5(12) . . . . ?
C25 C26 C27 C21 36.9(11) . . . . ?
C22 C21 C27 C26 -83.8(7) . . . . ?
B1 C21 C27 C26 152.6(13) . . . . ?
C27B C21B C22B C23B 60.9(9) . . . . ?
B1 C21B C22B C23B -167.1(9) . . . . ?
C21B C22B C23B C24B -69.1(8) . . . . ?
C22B C23B C24B C25B 75.3(9) . . . . ?
C23B C24B C25B C26B -40.4(11) . . . . ?
C24B C25B C26B C27B -22.8(12) . . . . ?
C25B C26B C27B C21B 74.8(10) . . . . ?
C22B C21B C27B C26B -75.9(8) . . . . ?
B1 C21B C27B C26B 151.7(10) . . . . ?
C27C C21C C22C C23C 59.6(10) . . . . ?
B1 C21C C22C C23C -169.3(9) . . . . ?
C21C C22C C23C C24C -56.2(10) . . . . ?
C22C C23C C24C C25C 74.2(10) . . . . ?
C23C C24C C25C C26C -62.7(12) . . . . ?
C24C C25C C26C C27C 1.0(13) . . . . ?
C25C C26C C27C C21C 67.1(12) . . . . ?
C22C C21C C27C C26C -84.2(8) . . . . ?
B1 C21C C27C C26C 147.7(12) . . . . ?
C10 C11 B1 N1 176.9(2) . . . . ?
C6 C11 B1 N1 2.1(2) . . . . ?
C10 C11 B1 C12 -67.6(3) . . . . ?
C6 C11 B1 C12 117.6(2) . . . . ?
C10 C11 B1 C21C 70.8(6) . . . . ?
C6 C11 B1 C21C -104.0(5) . . . . ?
C10 C11 B1 C21 67.8(7) . . . . ?
C6 C11 B1 C21 -107.0(7) . . . . ?
C10 C11 B1 C21B 68.5(6) . . . . ?
C6 C11 B1 C21B -106.3(6) . . . . ?
C1 N1 B1 C11 -179.2(2) . . . . ?
C5 N1 B1 C11 -1.9(2) . . . . ?
C1 N1 B1 C12 60.7(3) . . . . ?
C5 N1 B1 C12 -121.98(19) . . . . ?
C1 N1 B1 C21C -67.3(5) . . . . ?
C5 N1 B1 C21C 110.0(5) . . . . ?
C1 N1 B1 C21 -66.8(5) . . . . ?
C5 N1 B1 C21 110.5(5) . . . . ?
C1 N1 B1 C21B -65.3(4) . . . . ?
C5 N1 B1 C21B 112.1(4) . . . . ?
C17 C12 B1 C11 -82.7(2) . . . . ?
C13 C12 B1 C11 97.2(2) . . . . ?
C17 C12 B1 N1 24.7(3) . . . . ?
C13 C12 B1 N1 -155.34(17) . . . . ?
C17 C12 B1 C21C 143.1(7) . . . . ?
C13 C12 B1 C21C -37.0(7) . . . . ?
C17 C12 B1 C21 145.4(7) . . . . ?
C13 C12 B1 C21 -34.7(8) . . . . ?
C17 C12 B1 C21B 143.6(6) . . . . ?
C13 C12 B1 C21B -36.5(6) . . . . ?
C22C C21C B1 C11 63.9(9) . . . . ?
C27C C21C B1 C11 -168.1(6) . . . . ?
C22C C21C B1 N1 -37.5(9) . . . . ?
C27C C21C B1 N1 90.5(7) . . . . ?
C22C C21C B1 C12 -159.4(6) . . . . ?
C27C C21C B1 C12 -31.5(9) . . . . ?
C22 C21 B1 C11 57.2(10) . . . . ?
C27 C21 B1 C11 -178.5(5) . . . . ?
C22 C21 B1 N1 -45.4(9) . . . . ?
C27 C21 B1 N1 78.9(6) . . . . ?
C22 C21 B1 C12 -168.3(6) . . . . ?
C27 C21 B1 C12 -44.0(9) . . . . ?
C22B C21B B1 C11 45.8(10) . . . . ?
C27B C21B B1 C11 175.7(5) . . . . ?
C22B C21B B1 N1 -56.9(9) . . . . ?
C27B C21B B1 N1 73.0(6) . . . . ?
C22B C21B B1 C12 -178.6(6) . . . . ?
C27B C21B B1 C12 -48.7(8) . . . . ?
