#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015261.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_7015261
loop_
_publ_author_name
'Weber, Lothar'
'Eickhoff, Daniel'
'Werner, Vanessa'
'Böhling, Lena'
'Schwedler, Stefanie'
'Chrostowska, Anna'
'Dargelos, Alain'
'Maciejczyk, Małgorzata'
'Stammler, Hans-Georg'
'Neumann, Beate'
_publ_section_title
;
 Syntheses, crystal structures, photophysical and theoretical studies
 of 1,3,2-benzodiazaborolyl-functionalized diphenylacetylenes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4434
_journal_page_last               4446
_journal_paper_doi               10.1039/c0dt01410a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H23 B N2'
_chemical_formula_sum            'C24 H23 B N2'
_chemical_formula_weight         350.25
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.2759(9)
_cell_angle_beta                 94.1820(9)
_cell_angle_gamma                102.1840(7)
_cell_formula_units_Z            4
_cell_length_a                   8.22890(10)
_cell_length_b                   9.35640(10)
_cell_length_c                   26.2207(3)
_cell_measurement_reflns_used    32457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1967.66(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39445
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0394
_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)+(0.0480P)²+0.2949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                7048
_reflns_number_total             9002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01410a.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               7015261
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.92869(11) 0.72128(9) 0.39120(3) 0.01703(19) Uani 1 1 d . . .
N2 N 1.14234(11) 0.77974(9) 0.33855(3) 0.01762(19) Uani 1 1 d . . .
N3 N 0.04981(11) 0.01021(9) 0.14775(3) 0.01802(19) Uani 1 1 d . . .
N4 N -0.01255(11) 0.21529(10) 0.18323(3) 0.0188(2) Uani 1 1 d . . .
B1 B 0.96493(16) 0.73466(13) 0.33867(5) 0.0175(2) Uani 1 1 d . . .
B2 B 0.10374(16) 0.12034(13) 0.18756(5) 0.0183(3) Uani 1 1 d . . .
C1 C 1.07925(13) 0.75566(11) 0.42158(4) 0.0168(2) Uani 1 1 d . . .
C2 C 1.21030(14) 0.79194(11) 0.38901(4) 0.0176(2) Uani 1 1 d . . .
C3 C 1.37462(14) 0.83390(11) 0.40890(4) 0.0201(2) Uani 1 1 d . . .
H3 H 1.4629 0.8590 0.3870 0.024 Uiso 1 1 calc R . .
C4 C 1.40647(15) 0.83822(12) 0.46192(4) 0.0225(2) Uani 1 1 d . . .
H4 H 1.5181 0.8662 0.4763 0.027 Uiso 1 1 calc R . .
C5 C 1.27703(15) 0.80205(12) 0.49413(4) 0.0226(2) Uani 1 1 d . . .
H5 H 1.3019 0.8058 0.5301 0.027 Uiso 1 1 calc R . .
C6 C 1.11151(14) 0.76040(12) 0.47436(4) 0.0203(2) Uani 1 1 d . . .
H6 H 1.0234 0.7360 0.4964 0.024 Uiso 1 1 calc R . .
C7 C 0.76751(14) 0.68693(12) 0.41344(4) 0.0217(2) Uani 1 1 d . . .
H7A H 0.6793 0.6990 0.3871 0.026 Uiso 1 1 calc R . .
H7B H 0.7682 0.7578 0.4417 0.026 Uiso 1 1 calc R . .
C8 C 0.72505(16) 0.53299(13) 0.43391(5) 0.0284(3) Uani 1 1 d . . .
H8A H 0.7132 0.4619 0.4056 0.043 Uiso 1 1 calc R . .
H8B H 0.6201 0.5193 0.4505 0.043 Uiso 1 1 calc R . .
H8C H 0.8145 0.5184 0.4588 0.043 Uiso 1 1 calc R . .
C9 C 1.24818(14) 0.79153(13) 0.29566(4) 0.0226(2) Uani 1 1 d . . .
H9A H 1.3377 0.8806 0.3006 0.027 Uiso 1 1 calc R . .
H9B H 1.1805 0.8021 0.2636 0.027 Uiso 1 1 calc R . .
C10 C 1.32628(17) 0.65988(15) 0.29032(5) 0.0337(3) Uani 1 1 d . . .
H10A H 1.3976 0.6516 0.3213 0.051 Uiso 1 1 calc R . .
H10B H 1.3935 0.6717 0.2607 0.051 Uiso 1 1 calc R . .
H10C H 1.2383 0.5712 0.2855 0.051 Uiso 1 1 calc R . .
C11 C 0.83996(13) 0.69819(12) 0.29011(4) 0.0180(2) Uani 1 1 d . . .
C12 C 0.73678(14) 0.55864(12) 0.28297(4) 0.0196(2) Uani 1 1 d . . .
H12 H 0.7357 0.4899 0.3095 0.023 Uiso 1 1 calc R . .
C13 C 0.63653(14) 0.51823(12) 0.23837(4) 0.0198(2) Uani 1 1 d . . .
H13 H 0.5683 0.4227 0.2347 0.024 Uiso 1 1 calc R . .
C14 C 0.63510(14) 0.61738(12) 0.19859(4) 0.0198(2) Uani 1 1 d . . .
C15 C 0.73274(14) 0.75905(13) 0.20566(4) 0.0227(2) Uani 1 1 d . . .
H15 H 0.7302 0.8290 0.1796 0.027 Uiso 1 1 calc R . .
C16 C 0.83279(14) 0.79744(12) 0.25042(4) 0.0218(2) Uani 1 1 d . . .
H16 H 0.8986 0.8938 0.2544 0.026 Uiso 1 1 calc R . .
C17 C 0.53377(14) 0.57281(12) 0.15202(4) 0.0224(2) Uani 1 1 d . . .
C18 C 0.44724(15) 0.52985(13) 0.11381(4) 0.0229(2) Uani 1 1 d . . .
C19 C 0.33904(14) 0.47891(12) 0.06904(4) 0.0207(2) Uani 1 1 d . . .
C20 C 0.22267(16) 0.34623(13) 0.06957(4) 0.0266(3) Uani 1 1 d . . .
H20 H 0.2178 0.2884 0.0993 0.032 Uiso 1 1 calc R . .
C21 C 0.11455(16) 0.29874(14) 0.02696(5) 0.0295(3) Uani 1 1 d . . .
H21 H 0.0351 0.2090 0.0276 0.035 Uiso 1 1 calc R . .
C22 C 0.12239(16) 0.38236(13) -0.01666(4) 0.0263(3) Uani 1 1 d . . .
H22 H 0.0478 0.3502 -0.0458 0.032 Uiso 1 1 calc R . .
C23 C 0.23869(16) 0.51269(13) -0.01779(4) 0.0261(3) Uani 1 1 d . . .
H23 H 0.2447 0.5689 -0.0479 0.031 Uiso 1 1 calc R . .
C24 C 0.34611(15) 0.56148(13) 0.02470(4) 0.0236(2) Uani 1 1 d . . .
H24 H 0.4250 0.6515 0.0237 0.028 Uiso 1 1 calc R . .
C25 C -0.09193(13) 0.03938(12) 0.12069(4) 0.0184(2) Uani 1 1 d . . .
C26 C -0.12994(13) 0.16519(12) 0.14237(4) 0.0191(2) Uani 1 1 d . . .
C27 C -0.26733(14) 0.21795(12) 0.12313(4) 0.0224(2) Uani 1 1 d . . .
H27 H -0.2934 0.3028 0.1377 0.027 Uiso 1 1 calc R . .
C28 C -0.36549(15) 0.14320(13) 0.08199(5) 0.0258(3) Uani 1 1 d . . .
H28 H -0.4594 0.1781 0.0681 0.031 Uiso 1 1 calc R . .
C29 C -0.32875(15) 0.01822(13) 0.06081(4) 0.0263(3) Uani 1 1 d . . .
H29 H -0.3980 -0.0309 0.0327 0.032 Uiso 1 1 calc R . .
C30 C -0.19213(14) -0.03591(13) 0.08009(4) 0.0227(2) Uani 1 1 d . . .
H30 H -0.1681 -0.1220 0.0659 0.027 Uiso 1 1 calc R . .
C31 C 0.11223(14) -0.12023(12) 0.13580(4) 0.0217(2) Uani 1 1 d . . .
H31A H 0.0168 -0.2047 0.1310 0.026 Uiso 1 1 calc R . .
H31B H 0.1858 -0.1408 0.1652 0.026 Uiso 1 1 calc R . .
C32 C 0.20858(15) -0.10502(14) 0.08807(5) 0.0291(3) Uani 1 1 d . . .
H32A H 0.1363 -0.0855 0.0587 0.044 Uiso 1 1 calc R . .
H32B H 0.2457 -0.1959 0.0817 0.044 Uiso 1 1 calc R . .
H32C H 0.3058 -0.0239 0.0931 0.044 Uiso 1 1 calc R . .
C33 C -0.01649(15) 0.35067(12) 0.21114(4) 0.0226(2) Uani 1 1 d . . .
H33A H 0.0561 0.3564 0.2432 0.027 Uiso 1 1 calc R . .
H33B H -0.1316 0.3470 0.2205 0.027 Uiso 1 1 calc R . .
C34 C 0.04019(16) 0.48796(13) 0.18084(5) 0.0273(3) Uani 1 1 d . . .
H34A H 0.1583 0.4986 0.1748 0.041 Uiso 1 1 calc R . .
H34B H 0.0250 0.5734 0.2002 0.041 Uiso 1 1 calc R . .
H34C H -0.0262 0.4804 0.1480 0.041 Uiso 1 1 calc R . .
C35 C 0.26087(14) 0.13314(11) 0.22598(4) 0.0185(2) Uani 1 1 d . . .
C36 C 0.40978(14) 0.10343(12) 0.20971(4) 0.0191(2) Uani 1 1 d . . .
H36 H 0.4129 0.0744 0.1751 0.023 Uiso 1 1 calc R . .
C37 C 0.55196(14) 0.11505(12) 0.24250(4) 0.0197(2) Uani 1 1 d . . .
H37 H 0.6498 0.0925 0.2304 0.024 Uiso 1 1 calc R . .
C38 C 0.55171(14) 0.16008(12) 0.29363(4) 0.0206(2) Uani 1 1 d . . .
C39 C 0.40464(15) 0.18906(12) 0.31081(4) 0.0232(2) Uani 1 1 d . . .
H39 H 0.4020 0.2187 0.3454 0.028 Uiso 1 1 calc R . .
C40 C 0.26280(15) 0.17472(12) 0.27770(4) 0.0219(2) Uani 1 1 d . . .
H40 H 0.1638 0.1935 0.2903 0.026 Uiso 1 1 calc R . .
C41 C 0.70229(14) 0.18062(12) 0.32677(4) 0.0217(2) Uani 1 1 d . . .
C42 C 0.83151(15) 0.20411(12) 0.35299(4) 0.0215(2) Uani 1 1 d . . .
C43 C 0.98660(14) 0.23436(12) 0.38410(4) 0.0193(2) Uani 1 1 d . . .
C44 C 1.04984(14) 0.12021(12) 0.40684(4) 0.0212(2) Uani 1 1 d . . .
H44 H 0.9899 0.0220 0.4018 0.025 Uiso 1 1 calc R . .
C45 C 1.19949(14) 0.15006(12) 0.43663(4) 0.0215(2) Uani 1 1 d . . .
H45 H 1.2416 0.0723 0.4521 0.026 Uiso 1 1 calc R . .
C46 C 1.28821(14) 0.29293(12) 0.44404(4) 0.0213(2) Uani 1 1 d . . .
H46 H 1.3911 0.3128 0.4644 0.026 Uiso 1 1 calc R . .
C47 C 1.22648(15) 0.40718(12) 0.42170(4) 0.0242(3) Uani 1 1 d . . .
H47 H 1.2868 0.5051 0.4270 0.029 Uiso 1 1 calc R . .
C48 C 1.07708(14) 0.37819(12) 0.39174(4) 0.0232(2) Uani 1 1 d . . .
H48 H 1.0358 0.4564 0.3763 0.028 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'
N N 0.0061 0.0033 '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'
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 B1 108.39(9) . . ?
C1 N1 C7 121.96(9) . . ?
B1 N1 C7 129.56(9) . . ?
C2 N2 B1 108.49(9) . . ?
C2 N2 C9 121.37(9) . . ?
B1 N2 C9 129.50(9) . . ?
C25 N3 B2 108.37(9) . . ?
C25 N3 C31 120.73(9) . . ?
B2 N3 C31 130.76(9) . . ?
C26 N4 B2 108.52(9) . . ?
C26 N4 C33 120.28(9) . . ?
B2 N4 C33 131.05(9) . . ?
N1 B1 N2 106.35(9) . . ?
N1 B1 C11 127.88(10) . . ?
N2 B1 C11 125.66(10) . . ?
N4 B2 N3 105.98(10) . . ?
N4 B2 C35 128.14(10) . . ?
N3 B2 C35 125.85(10) . . ?
C6 C1 N1 130.93(10) . . ?
C6 C1 C2 120.83(10) . . ?
N1 C1 C2 108.23(9) . . ?
C3 C2 N2 130.59(10) . . ?
C3 C2 C1 120.86(10) . . ?
N2 C2 C1 108.54(9) . . ?
C2 C3 C4 118.12(10) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 121.05(11) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.09(10) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.05(10) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
N1 C7 C8 113.46(9) . . ?
N1 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 112.49(9) . . ?
N2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
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 . . ?
C12 C11 C16 116.81(10) . . ?
C12 C11 B1 120.40(9) . . ?
C16 C11 B1 122.66(10) . . ?
C13 C12 C11 121.93(10) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 120.35(10) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 118.62(10) . . ?
C13 C14 C17 119.76(10) . . ?
C15 C14 C17 121.62(10) . . ?
C16 C15 C14 120.24(10) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 121.99(10) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C18 C17 C14 177.33(12) . . ?
C17 C18 C19 178.09(12) . . ?
C24 C19 C20 119.00(10) . . ?
C24 C19 C18 120.81(10) . . ?
C20 C19 C18 120.19(10) . . ?
C21 C20 C19 120.40(11) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.93(11) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.08(11) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.37(11) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.22(11) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C30 C25 N3 130.65(10) . . ?
C30 C25 C26 120.77(10) . . ?
N3 C25 C26 108.55(9) . . ?
C27 C26 N4 130.73(10) . . ?
C27 C26 C25 120.68(10) . . ?
N4 C26 C25 108.57(9) . . ?
C26 C27 C28 118.16(11) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C27 C28 C29 121.19(11) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 121.00(11) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 118.19(11) . . ?
C25 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N3 C31 C32 113.11(9) . . ?
N3 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N3 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 113.48(9) . . ?
N4 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
N4 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 116.54(10) . . ?
C36 C35 B2 120.55(10) . . ?
C40 C35 B2 122.90(10) . . ?
C37 C36 C35 122.19(10) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 120.11(10) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 118.73(10) . . ?
C39 C38 C41 121.24(10) . . ?
C37 C38 C41 120.00(10) . . ?
C40 C39 C38 120.40(10) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C35 122.00(11) . . ?
C39 C40 H40 119.0 . . ?
C35 C40 H40 119.0 . . ?
C42 C41 C38 176.55(12) . . ?
C41 C42 C43 179.17(12) . . ?
C48 C43 C44 119.09(10) . . ?
C48 C43 C42 120.42(10) . . ?
C44 C43 C42 120.48(10) . . ?
C45 C44 C43 120.19(10) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.33(10) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 119.98(11) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.04(11) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.37(10) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
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 1.3995(13) . ?
N1 B1 1.4309(15) . ?
N1 C7 1.4620(14) . ?
N2 C2 1.3928(13) . ?
N2 B1 1.4317(15) . ?
N2 C9 1.4626(14) . ?
N3 C25 1.3978(14) . ?
N3 B2 1.4413(15) . ?
N3 C31 1.4614(14) . ?
N4 C26 1.3979(14) . ?
N4 B2 1.4359(15) . ?
N4 C33 1.4673(14) . ?
B1 C11 1.5658(16) . ?
B2 C35 1.5634(16) . ?
C1 C6 1.3888(15) . ?
C1 C2 1.4107(15) . ?
C2 C3 1.3876(15) . ?
C3 C4 1.3947(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3943(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3953(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.5189(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5152(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4026(15) . ?
C11 C16 1.4044(15) . ?
C12 C13 1.3838(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.4004(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.4012(16) . ?
C14 C17 1.4351(15) . ?
C15 C16 1.3836(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.2015(16) . ?
C18 C19 1.4357(15) . ?
C19 C24 1.3970(15) . ?
C19 C20 1.3995(16) . ?
C20 C21 1.3858(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3865(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.3841(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.3827(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.3888(15) . ?
C25 C26 1.4077(15) . ?
C26 C27 1.3897(15) . ?
C27 C28 1.3900(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.3910(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.3914(16) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.5211(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.5198(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.4070(15) . ?
C35 C40 1.4072(15) . ?
C36 C37 1.3852(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.4035(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.3992(16) . ?
C38 C41 1.4382(15) . ?
C39 C40 1.3852(16) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.2020(16) . ?
C42 C43 1.4380(15) . ?
C43 C48 1.3994(15) . ?
C43 C44 1.4008(15) . ?
C44 C45 1.3846(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.3865(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.3913(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.3851(16) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
