#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:52:27 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714860.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_7714860
loop_
_publ_author_name
'Major, Christopher J.'
'Chen, Shi-Ming'
'Stephan, Douglas W.'
_publ_section_title
;
 Boron diamide derivatives containing N-N and N-P molecular fragments.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2159
_journal_page_last               2166
_journal_paper_doi               10.1039/d3dt03665k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H41 B N4'
_chemical_formula_sum            'C26 H41 B N4'
_chemical_formula_weight         420.44
_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   mixed
_audit_creation_date             2023-09-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.168(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.346(6)
_cell_length_b                   6.859(2)
_cell_length_c                   19.984(7)
_cell_measurement_reflns_used    2733
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      2.59
_cell_volume                     2546.9(14)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34859
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.296
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       blocks
_exptl_crystal_F_000             920
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0112(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0544
_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)+(0.0508P)²+1.1010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2727
_reflns_number_total             4485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03665k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7714859--7714862.cif.'
_cod_original_cell_volume        2546.7(14)
_cod_database_code               7714860
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C21(H21), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), N7(H7), C11(H11), C12(H12), C13(H13), C17(H17), C20(H20)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C2(H2A,H2B,H2C), C1(H1A,H1B,
 H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.79357(10) 0.6270(3) 0.07452(9) 0.0226(5) Uani 1 1 d . . . . .
N2 N 0.78584(11) 0.4424(3) -0.02457(10) 0.0306(5) Uani 1 1 d . . . . .
C3 C 0.83930(13) 0.3378(3) -0.11746(12) 0.0270(6) Uani 1 1 d . . . . .
C4 C 0.77816(13) 0.3651(3) -0.09322(12) 0.0249(6) Uani 1 1 d . . . . .
C5 C 0.77510(12) 0.7743(3) 0.11759(11) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.76297(15) 0.2013(4) -0.22459(13) 0.0337(6) Uani 1 1 d . . . . .
H6 H 0.757843 0.145187 -0.269173 0.040 Uiso 1 1 calc R U . . .
N7 N 0.78350(12) 0.8124(3) -0.03518(10) 0.0359(6) Uani 1 1 d . . . . .
H7 H 0.781195 0.922310 -0.013201 0.043 Uiso 1 1 calc R U . . .
C8 C 0.82931(12) 0.8743(3) 0.16734(12) 0.0229(6) Uani 1 1 d . . . . .
C9 C 0.70184(12) 0.8144(4) 0.11096(12) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.79472(13) 0.3027(4) 0.03326(11) 0.0283(6) Uani 1 1 d . . . . .
H10A H 0.839930 0.227919 0.040130 0.034 Uiso 1 1 calc R U . . .
H10B H 0.753877 0.210057 0.023538 0.034 Uiso 1 1 calc R U . . .
C11 C 0.73817(13) 1.0480(4) 0.20538(13) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.725633 1.139147 0.235850 0.038 Uiso 1 1 calc R U . . .
C12 C 0.70349(14) 0.2296(4) -0.20043(12) 0.0333(6) Uani 1 1 d . . . . .
H12 H 0.657331 0.193116 -0.229016 0.040 Uiso 1 1 calc R U . . .
C13 C 0.82978(14) 0.2552(4) -0.18335(13) 0.0319(6) Uani 1 1 d . . . . .
H13 H 0.870618 0.235742 -0.200150 0.038 Uiso 1 1 calc R U . . .
C14 C 0.70959(13) 0.3110(4) -0.13474(12) 0.0286(6) Uani 1 1 d . . . . .
N15 N 0.78321(17) 0.8203(3) -0.10665(12) 0.0463(7) Uani 1 1 d . . . . .
H15A H 0.7429(15) 0.897(4) -0.1309(15) 0.056 Uiso 1 1 d . U . . .
H15B H 0.8249(15) 0.888(4) -0.1084(15) 0.056 Uiso 1 1 d . U . . .
C16 C 0.64116(13) 0.7132(4) 0.05703(13) 0.0363(7) Uani 1 1 d . . . . .
H16 H 0.662800 0.644668 0.023543 0.044 Uiso 1 1 calc R U . . .
C17 C 0.80943(13) 1.0109(3) 0.21039(12) 0.0286(6) Uani 1 1 d . . . . .
H17 H 0.845798 1.079647 0.243849 0.034 Uiso 1 1 calc R U . . .
B18 B 0.78730(14) 0.6363(4) 0.00141(14) 0.0227(6) Uani 1 1 d . . . . .
C19 C 0.90896(12) 0.8307(4) 0.17723(12) 0.0275(6) Uani 1 1 d . . . . .
H19 H 0.913265 0.756061 0.135598 0.033 Uiso 1 1 calc R U . . .
C20 C 0.68512(13) 0.9518(4) 0.15574(13) 0.0328(7) Uani 1 1 d . . . . .
H20 H 0.636061 0.979693 0.151902 0.039 Uiso 1 1 calc R U . . .
C21 C 0.91437(13) 0.3931(4) -0.07396(14) 0.0365(7) Uani 1 1 d . . . . .
H21 H 0.909688 0.466355 -0.032171 0.044 Uiso 1 1 calc R U . . .
C22 C 0.64223(14) 0.3456(4) -0.11112(14) 0.0410(7) Uani 1 1 d . . . . .
H22 H 0.656650 0.345312 -0.059024 0.049 Uiso 1 1 calc R U . . .
C23 C 0.93878(14) 0.7022(4) 0.24192(14) 0.0407(7) Uani 1 1 d . . . . .
H23A H 0.933926 0.770893 0.283382 0.061 Uiso 1 1 calc R U . . .
H23B H 0.989692 0.674182 0.247201 0.061 Uiso 1 1 calc R U . . .
H23C H 0.911715 0.579681 0.236412 0.061 Uiso 1 1 calc R U . . .
C24 C 0.95362(14) 1.0174(4) 0.18235(15) 0.0415(7) Uani 1 1 d . . . . .
H24A H 0.934996 1.095314 0.140059 0.062 Uiso 1 1 calc R U . . .
H24B H 1.003978 0.983193 0.187264 0.062 Uiso 1 1 calc R U . . .
H24C H 0.950453 1.092973 0.223003 0.062 Uiso 1 1 calc R U . . .
C25 C 0.79693(18) 0.4248(4) 0.09771(14) 0.0462(8) Uani 1 1 d . . . . .
H25A H 0.755472 0.393577 0.115741 0.055 Uiso 1 1 calc R U . . .
H25B H 0.841959 0.400286 0.134949 0.055 Uiso 1 1 calc R U . . .
C26 C 0.95972(15) 0.2107(4) -0.04846(15) 0.0503(8) Uani 1 1 d . . . . .
H26A H 0.936567 0.131592 -0.019986 0.075 Uiso 1 1 calc R U . . .
H26B H 1.007835 0.249423 -0.020440 0.075 Uiso 1 1 calc R U . . .
H26C H 0.963762 0.134249 -0.088635 0.075 Uiso 1 1 calc R U . . .
C28 C 0.58444(17) 0.1877(5) -0.1364(2) 0.0730(11) Uani 1 1 d . . . . .
H28A H 0.565624 0.194557 -0.187272 0.110 Uiso 1 1 calc R U . . .
H28B H 0.545133 0.208912 -0.115170 0.110 Uiso 1 1 calc R U . . .
H28C H 0.605735 0.058868 -0.123043 0.110 Uiso 1 1 calc R U . . .
C30 C 0.95193(16) 0.5273(5) -0.11487(16) 0.0551(9) Uani 1 1 d . . . . .
H30A H 0.956202 0.459434 -0.156695 0.083 Uiso 1 1 calc R U . . .
H30B H 0.999996 0.561362 -0.085465 0.083 Uiso 1 1 calc R U . . .
H30C H 0.923476 0.646332 -0.128470 0.083 Uiso 1 1 calc R U . . .
C31 C 0.58595(18) 0.8564(6) 0.01580(18) 0.0752(11) Uani 1 1 d . . . . .
H31A H 0.560355 0.916239 0.046541 0.113 Uiso 1 1 calc R U . . .
H31B H 0.551495 0.787617 -0.022152 0.113 Uiso 1 1 calc R U . . .
H31C H 0.610267 0.958008 -0.003675 0.113 Uiso 1 1 calc R U . . .
C2 C 0.60366(18) 0.5599(6) 0.09016(18) 0.0777(12) Uani 1 1 d . . . . .
H2A H 0.639139 0.464540 0.115428 0.117 Uiso 1 1 calc R U . . .
H2B H 0.566749 0.493286 0.053659 0.117 Uiso 1 1 calc R U . . .
H2C H 0.581066 0.623465 0.122630 0.117 Uiso 1 1 calc R U . . .
C1 C 0.61092(15) 0.5467(4) -0.13579(16) 0.0509(8) Uani 1 1 d . . . . .
H1A H 0.647350 0.647043 -0.117505 0.076 Uiso 1 1 calc R U . . .
H1B H 0.568789 0.570864 -0.118834 0.076 Uiso 1 1 calc R U . . .
H1C H 0.596580 0.550900 -0.186831 0.076 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'
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
C5 N1 C25 118.40(18) . . ?
B18 N1 C5 128.0(2) . . ?
B18 N1 C25 110.49(19) . . ?
C4 N2 C10 117.79(18) . . ?
B18 N2 C4 132.6(2) . . ?
B18 N2 C10 109.57(19) . . ?
C4 C3 C21 122.0(2) . . ?
C13 C3 C4 118.3(2) . . ?
C13 C3 C21 119.7(2) . . ?
C3 C4 N2 120.2(2) . . ?
C14 C4 N2 119.4(2) . . ?
C14 C4 C3 120.4(2) . . ?
C8 C5 N1 120.39(19) . . ?
C8 C5 C9 120.2(2) . . ?
C9 C5 N1 119.4(2) . . ?
C12 C6 H6 120.4 . . ?
C13 C6 H6 120.4 . . ?
C13 C6 C12 119.2(2) . . ?
N15 N7 H7 118.7 . . ?
B18 N7 H7 118.7 . . ?
B18 N7 N15 122.6(2) . . ?
C5 C8 C19 121.5(2) . . ?
C17 C8 C5 118.9(2) . . ?
C17 C8 C19 119.5(2) . . ?
C5 C9 C16 122.2(2) . . ?
C20 C9 C5 118.4(2) . . ?
C20 C9 C16 119.4(2) . . ?
N2 C10 H10A 110.6 . . ?
N2 C10 H10B 110.6 . . ?
N2 C10 C25 105.91(19) . . ?
H10A C10 H10B 108.7 . . ?
C25 C10 H10A 110.6 . . ?
C25 C10 H10B 110.6 . . ?
C17 C11 H11 120.2 . . ?
C17 C11 C20 119.5(2) . . ?
C20 C11 H11 120.2 . . ?
C6 C12 H12 119.2 . . ?
C6 C12 C14 121.6(2) . . ?
C14 C12 H12 119.2 . . ?
C3 C13 H13 119.0 . . ?
C6 C13 C3 121.9(2) . . ?
C6 C13 H13 119.0 . . ?
C4 C14 C22 121.6(2) . . ?
C12 C14 C4 118.6(2) . . ?
C12 C14 C22 119.8(2) . . ?
N7 N15 H15A 107.7(17) . . ?
N7 N15 H15B 107.0(18) . . ?
H15A N15 H15B 107(3) . . ?
C9 C16 H16 107.7 . . ?
C9 C16 C2 111.9(2) . . ?
C31 C16 C9 112.2(2) . . ?
C31 C16 H16 107.7 . . ?
C31 C16 C2 109.5(3) . . ?
C2 C16 H16 107.7 . . ?
C8 C17 H17 119.3 . . ?
C11 C17 C8 121.4(2) . . ?
C11 C17 H17 119.3 . . ?
N2 B18 N1 108.5(2) . . ?
N7 B18 N1 123.2(2) . . ?
N7 B18 N2 128.4(2) . . ?
C8 C19 H19 107.9 . . ?
C8 C19 C23 110.47(19) . . ?
C8 C19 C24 112.0(2) . . ?
C23 C19 H19 107.9 . . ?
C24 C19 H19 107.9 . . ?
C24 C19 C23 110.5(2) . . ?
C9 C20 H20 119.2 . . ?
C11 C20 C9 121.6(2) . . ?
C11 C20 H20 119.2 . . ?
C3 C21 H21 108.0 . . ?
C3 C21 C26 110.7(2) . . ?
C3 C21 C30 111.3(2) . . ?
C26 C21 H21 108.0 . . ?
C26 C21 C30 110.7(2) . . ?
C30 C21 H21 108.0 . . ?
C14 C22 H22 107.9 . . ?
C14 C22 C28 113.2(2) . . ?
C14 C22 C1 109.7(2) . . ?
C28 C22 H22 107.9 . . ?
C1 C22 H22 107.9 . . ?
C1 C22 C28 110.0(2) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C10 105.40(19) . . ?
N1 C25 H25A 110.7 . . ?
N1 C25 H25B 110.7 . . ?
C10 C25 H25A 110.7 . . ?
C10 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C2 H2A 109.5 . . ?
C16 C2 H2B 109.5 . . ?
C16 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C22 C1 H1A 109.5 . . ?
C22 C1 H1B 109.5 . . ?
C22 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 C5 1.436(3) . ?
N1 B18 1.434(3) . ?
N1 C25 1.458(3) . ?
N2 C4 1.439(3) . ?
N2 C10 1.474(3) . ?
N2 B18 1.425(3) . ?
C3 C4 1.410(3) . ?
C3 C13 1.398(3) . ?
C3 C21 1.519(3) . ?
C4 C14 1.405(3) . ?
C5 C8 1.406(3) . ?
C5 C9 1.413(3) . ?
C6 H6 0.9500 . ?
C6 C12 1.380(3) . ?
C6 C13 1.376(4) . ?
N7 H7 0.8800 . ?
N7 N15 1.428(3) . ?
N7 B18 1.403(3) . ?
C8 C17 1.396(3) . ?
C8 C19 1.528(3) . ?
C9 C16 1.522(3) . ?
C9 C20 1.398(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C25 1.527(3) . ?
C11 H11 0.9500 . ?
C11 C17 1.378(3) . ?
C11 C20 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C14 1.401(3) . ?
C13 H13 0.9500 . ?
C14 C22 1.523(3) . ?
N15 H15A 0.95(3) . ?
N15 H15B 0.94(3) . ?
C16 H16 1.0000 . ?
C16 C31 1.515(4) . ?
C16 C2 1.529(4) . ?
C17 H17 0.9500 . ?
C19 H19 1.0000 . ?
C19 C23 1.538(3) . ?
C19 C24 1.532(3) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C26 1.532(4) . ?
C21 C30 1.541(4) . ?
C22 H22 1.0000 . ?
C22 C28 1.538(4) . ?
C22 C1 1.532(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
_geom_torsion_publ_flag
N1 C5 C8 C17 -177.3(2) . . . . ?
N1 C5 C8 C19 0.1(3) . . . . ?
N1 C5 C9 C16 -3.0(3) . . . . ?
N1 C5 C9 C20 177.0(2) . . . . ?
N2 C4 C14 C12 -177.8(2) . . . . ?
N2 C4 C14 C22 4.5(3) . . . . ?
N2 C10 C25 N1 -3.3(3) . . . . ?
C3 C4 C14 C12 0.0(3) . . . . ?
C3 C4 C14 C22 -177.7(2) . . . . ?
C4 N2 C10 C25 -176.7(2) . . . . ?
C4 N2 B18 N1 177.8(2) . . . . ?
C4 N2 B18 N7 -2.2(4) . . . . ?
C4 C3 C13 C6 0.2(4) . . . . ?
C4 C3 C21 C26 109.5(3) . . . . ?
C4 C3 C21 C30 -127.0(3) . . . . ?
C4 C14 C22 C28 -146.8(3) . . . . ?
C4 C14 C22 C1 89.9(3) . . . . ?
C5 N1 B18 N2 -158.8(2) . . . . ?
C5 N1 B18 N7 21.2(4) . . . . ?
C5 N1 C25 C10 163.3(2) . . . . ?
C5 C8 C17 C11 0.5(3) . . . . ?
C5 C8 C19 C23 -101.8(3) . . . . ?
C5 C8 C19 C24 134.5(2) . . . . ?
C5 C9 C16 C31 -130.9(3) . . . . ?
C5 C9 C16 C2 105.6(3) . . . . ?
C5 C9 C20 C11 0.2(4) . . . . ?
C6 C12 C14 C4 0.3(4) . . . . ?
C6 C12 C14 C22 178.0(2) . . . . ?
C8 C5 C9 C16 178.8(2) . . . . ?
C8 C5 C9 C20 -1.2(3) . . . . ?
C9 C5 C8 C17 0.9(3) . . . . ?
C9 C5 C8 C19 178.3(2) . . . . ?
C10 N2 C4 C3 -91.7(3) . . . . ?
C10 N2 C4 C14 86.1(3) . . . . ?
C10 N2 B18 N1 -2.7(3) . . . . ?
C10 N2 B18 N7 177.3(2) . . . . ?
C12 C6 C13 C3 0.1(4) . . . . ?
C12 C14 C22 C28 35.6(3) . . . . ?
C12 C14 C22 C1 -87.7(3) . . . . ?
C13 C3 C4 N2 177.5(2) . . . . ?
C13 C3 C4 C14 -0.2(3) . . . . ?
C13 C3 C21 C26 -69.9(3) . . . . ?
C13 C3 C21 C30 53.7(3) . . . . ?
C13 C6 C12 C14 -0.4(4) . . . . ?
N15 N7 B18 N1 174.7(2) . . . . ?
N15 N7 B18 N2 -5.3(4) . . . . ?
C16 C9 C20 C11 -179.8(2) . . . . ?
C17 C8 C19 C23 75.6(3) . . . . ?
C17 C8 C19 C24 -48.0(3) . . . . ?
C17 C11 C20 C9 1.2(4) . . . . ?
B18 N1 C5 C8 -109.1(3) . . . . ?
B18 N1 C5 C9 72.7(3) . . . . ?
B18 N1 C25 C10 1.8(3) . . . . ?
B18 N2 C4 C3 87.8(3) . . . . ?
B18 N2 C4 C14 -94.4(3) . . . . ?
B18 N2 C10 C25 3.7(3) . . . . ?
C19 C8 C17 C11 -177.0(2) . . . . ?
C20 C9 C16 C31 49.1(3) . . . . ?
C20 C9 C16 C2 -74.4(3) . . . . ?
C20 C11 C17 C8 -1.5(4) . . . . ?
C21 C3 C4 N2 -1.8(3) . . . . ?
C21 C3 C4 C14 -179.6(2) . . . . ?
C21 C3 C13 C6 179.5(2) . . . . ?
C25 N1 C5 C8 93.0(3) . . . . ?
C25 N1 C5 C9 -85.2(3) . . . . ?
C25 N1 B18 N2 0.5(3) . . . . ?
C25 N1 B18 N7 -179.5(2) . . . . ?
