#------------------------------------------------------------------------------
#$Date: 2022-11-09 05:04:22 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022692.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022692
loop_
_publ_author_name
'Milewski, Max'
'Caminade, Anne-Marie'
'Hey-Hawkins, Evamarie'
'Lönnecke, Peter'
_publ_section_title
;
 Pitfalls of a structure determination: The structure of
 closo-9-[4-(dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12)
;
_journal_coeditor_code           JQ2023
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902201043X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C22 H29 B10 N'
_chemical_formula_moiety         'C22 H29 B10 N'
_chemical_formula_sum            'C22 H29 B10 N'
_chemical_formula_weight         415.56
_chemical_name_systematic
;
closo-9-[4-(Dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.485(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0128(2)
_cell_length_b                   27.1423(4)
_cell_length_c                   13.9114(3)
_cell_measurement_reflns_used    15129
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.7300
_cell_measurement_theta_min      2.7330
_cell_volume                     4632.07(15)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact GbR, 2022)
;
_computing_publication_material
;
WINGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018-3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018-2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76840
_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         31.977
_diffrn_reflns_theta_min         2.160
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         15117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0768P)²+0.5669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                9789
_reflns_number_total             15117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jq2023sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022692
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.80689(8) 0.44759(4) 0.29624(8) 0.0207(2) Uani d 1 . .
N N2 0.31192(8) 0.44924(4) 0.29350(8) 0.0202(2) Uani d 1 . .
C C1 0.75073(11) 0.21628(5) -0.18817(10) 0.0246(3) Uani d 1 . .
C C2 0.86438(11) 0.22701(6) -0.09675(11) 0.0270(3) Uani d 1 . .
C C3 0.77687(9) 0.33326(4) 0.07952(8) 0.0154(2) Uani d 1 . .
C C4 0.68627(9) 0.35885(4) 0.08718(9) 0.0164(2) Uani d 1 . .
C C5 0.69507(9) 0.39534(4) 0.15909(9) 0.0170(2) Uani d 1 . .
C C6 0.79726(9) 0.40888(4) 0.22913(8) 0.0163(2) Uani d 1 . .
C C7 0.88796(9) 0.38137(4) 0.22642(9) 0.0172(2) Uani d 1 . .
C C8 0.87696(9) 0.34536(4) 0.15272(9) 0.0168(2) Uani d 1 . .
C C9 0.71200(11) 0.47718(5) 0.29057(10) 0.0219(3) Uani d 1 . .
C C10 0.66716(10) 0.50871(4) 0.19573(9) 0.0191(2) Uani d 1 . .
C C11 0.73030(11) 0.52328(5) 0.13796(11) 0.0262(3) Uani d 1 . .
C C12 0.68691(11) 0.55325(5) 0.05303(12) 0.0286(3) Uani d 1 . .
C C13 0.58003(11) 0.56903(5) 0.02561(11) 0.0271(3) Uani d 1 . .
C C14 0.51617(11) 0.55469(6) 0.08218(12) 0.0330(3) Uani d 1 . .
C C15 0.55940(11) 0.52455(6) 0.16659(11) 0.0275(3) Uani d 1 . .
C C16 0.91324(10) 0.46443(5) 0.36173(9) 0.0199(2) Uani d 1 . .
C C17 0.95759(10) 0.43697(5) 0.46178(9) 0.0199(2) Uani d 1 . .
C C18 0.89638(11) 0.43253(6) 0.52622(10) 0.0286(3) Uani d 1 . .
C C19 0.93807(14) 0.40840(6) 0.61920(11) 0.0366(4) Uani d 1 . .
C C20 1.04145(16) 0.38851(6) 0.64884(12) 0.0429(4) Uani d 1 . .
C C21 1.10342(15) 0.39246(7) 0.58564(12) 0.0426(4) Uani d 1 . .
C C22 1.06112(12) 0.41662(6) 0.49229(11) 0.0310(3) Uani d 1 . .
C C23 0.25860(10) 0.20807(5) -0.16977(10) 0.0218(3) Uani d 1 . .
C C24 0.34621(10) 0.25254(5) -0.14500(10) 0.0214(3) Uani d 1 . .
C C25 0.28131(9) 0.33029(4) 0.08712(9) 0.0159(2) Uani d 1 . .
C C26 0.38140(9) 0.34356(5) 0.15898(9) 0.0173(2) Uani d 1 . .
C C27 0.39249(9) 0.38135(5) 0.22885(9) 0.0172(2) Uani d 1 . .
C C28 0.30168(9) 0.40946(4) 0.22909(8) 0.0163(2) Uani d 1 . .
C C29 0.19968(9) 0.39532(5) 0.16005(9) 0.0174(2) Uani d 1 . .
C C30 0.19095(9) 0.35701(4) 0.09171(9) 0.0165(2) Uani d 1 . .
C C31 0.21668(11) 0.47828(5) 0.28924(10) 0.0217(3) Uani d 1 . .
C C32 0.16852(10) 0.50898(4) 0.19360(9) 0.0184(2) Uani d 1 . .
C C33 0.06146(11) 0.52514(6) 0.16785(11) 0.0277(3) Uani d 1 . .
C C34 0.01589(11) 0.55504(6) 0.08342(12) 0.0338(3) Uani d 1 . .
C C35 0.07650(11) 0.56851(5) 0.02323(11) 0.0275(3) Uani d 1 . .
C C36 0.18253(11) 0.55209(5) 0.04685(11) 0.0263(3) Uani d 1 . .
C C37 0.22841(10) 0.52246(5) 0.13193(10) 0.0238(3) Uani d 1 . .
C C38 0.41834(10) 0.46511(5) 0.36040(9) 0.0206(2) Uani d 1 . .
C C39 0.46056(10) 0.43727(4) 0.46019(9) 0.0191(2) Uani d 1 . .
C C40 0.39592(11) 0.43183(5) 0.52134(10) 0.0240(3) Uani d 1 . .
C C41 0.43545(13) 0.40825(6) 0.61522(11) 0.0301(3) Uani d 1 . .
C C42 0.54040(13) 0.38950(6) 0.64855(11) 0.0344(3) Uani d 1 . .
C C43 0.60498(12) 0.39415(6) 0.58822(12) 0.0327(3) Uani d 1 . .
C C44 0.56558(11) 0.41789(5) 0.49431(11) 0.0258(3) Uani d 1 . .
B B1 0.81698(12) 0.27055(6) -0.18993(12) 0.0267(3) Uani d 1 . .
B B2 0.67398(12) 0.26766(6) -0.22070(11) 0.0241(3) Uani d 1 . .
B B3 0.64289(12) 0.22044(6) -0.14670(12) 0.0244(3) Uani d 1 . .
B B4 0.76566(14) 0.19313(6) -0.06946(12) 0.0279(3) Uani d 1 . .
B B5 0.84362(12) 0.23900(6) 0.01495(11) 0.0246(3) Uani d 1 . .
B B6 0.87445(11) 0.28651(6) -0.05933(12) 0.0236(3) Uani d 1 . .
B B7 0.75088(12) 0.31360(6) -0.13680(11) 0.0215(3) Uani d 1 . .
B B8 0.64304(11) 0.28275(6) -0.10971(10) 0.0201(3) Uani d 1 . .
B B9 0.69944(12) 0.23639(6) -0.01608(11) 0.0222(3) Uani d 1 . .
B B10 0.76666(10) 0.29471(5) -0.00781(10) 0.0162(2) Uani d 1 . .
B B11 0.36914(12) 0.20502(6) -0.05926(12) 0.0228(3) Uani d 1 . .
B B12 0.23609(12) 0.18860(6) -0.06331(12) 0.0234(3) Uani d 1 . .
B B13 0.14027(11) 0.22585(6) -0.15496(11) 0.0231(3) Uani d 1 . .
B B14 0.21202(12) 0.26605(6) -0.21025(11) 0.0238(3) Uani d 1 . .
B B15 0.29526(12) 0.30483(6) -0.11260(11) 0.0221(3) Uani d 1 . .
B B16 0.39070(11) 0.26741(6) -0.01958(11) 0.0208(3) Uani d 1 . .
B B17 0.31821(11) 0.22730(5) 0.03513(11) 0.0198(3) Uani d 1 . .
B B18 0.17675(11) 0.24009(5) -0.02374(11) 0.0193(3) Uani d 1 . .
B B19 0.16218(11) 0.28806(6) -0.11484(11) 0.0206(3) Uani d 1 . .
B B20 0.27214(10) 0.28968(5) 0.00406(10) 0.0160(2) Uani d 1 . .
H H1X 0.8580(12) 0.2750(6) -0.2448(12) 0.032(4) Uiso d 1 . .
H H2X 0.6239(12) 0.2718(6) -0.2989(12) 0.030(4) Uiso d 1 . .
H H3X 0.5742(13) 0.1967(6) -0.1808(13) 0.038(5) Uiso d 1 . .
H H4X 0.7798(12) 0.1543(6) -0.0584(12) 0.036(4) Uiso d 1 . .
H H5X 0.9079(12) 0.2265(6) 0.0857(12) 0.030(4) Uiso d 1 . .
H H6X 0.9525(12) 0.3046(6) -0.0336(12) 0.033(4) Uiso d 1 . .
H H7X 0.7472(11) 0.3518(6) -0.1578(11) 0.028(4) Uiso d 1 . .
H H8X 0.5659(11) 0.3021(5) -0.1150(11) 0.022(4) Uiso d 1 . .
H H9X 0.6610(11) 0.2233(6) 0.0401(11) 0.027(4) Uiso d 1 . .
H H11X 0.4329(11) 0.1785(6) -0.0585(11) 0.026(4) Uiso d 1 . .
H H12X 0.2193(13) 0.1499(6) -0.0566(12) 0.039(5) Uiso d 1 . .
H H13X 0.0655(12) 0.2102(6) -0.2046(12) 0.031(4) Uiso d 1 . .
H H14X 0.1897(11) 0.2745(5) -0.2911(11) 0.026(4) Uiso d 1 . .
H H15X 0.3223(12) 0.3398(6) -0.1329(11) 0.028(4) Uiso d 1 . .
H H16X 0.4741(12) 0.2797(6) 0.0143(12) 0.033(4) Uiso d 1 . .
H H17X 0.3546(12) 0.2139(6) 0.1164(11) 0.029(4) Uiso d 1 . .
H H18X 0.1184(12) 0.2351(6) 0.0184(12) 0.030(4) Uiso d 1 . .
H H19X 0.0949(11) 0.3153(6) -0.1341(11) 0.027(4) Uiso d 1 . .
H H1 0.7538(12) 0.1918(6) -0.2379(12) 0.036(4) Uiso d 1 . .
H H2 0.9255(13) 0.2086(7) -0.1008(13) 0.042(5) Uiso d 1 . .
H H4 0.6116(11) 0.3516(5) 0.0389(11) 0.021(4) Uiso d 1 . .
H H5 0.6312(12) 0.4128(6) 0.1600(12) 0.025(4) Uiso d 1 . .
H H7 0.9619(11) 0.3872(6) 0.2760(11) 0.023(4) Uiso d 1 . .
H H8 0.9449(11) 0.3278(5) 0.1528(11) 0.019(4) Uiso d 1 . .
H H9A 0.6543(11) 0.4553(5) 0.2997(11) 0.018(3) Uiso d 1 . .
H H9B 0.7361(12) 0.4983(6) 0.3542(12) 0.028(4) Uiso d 1 . .
H H11 0.8060(14) 0.5123(6) 0.1576(13) 0.039(5) Uiso d 1 . .
H H12 0.7323(14) 0.5641(7) 0.0159(14) 0.045(5) Uiso d 1 . .
H H13 0.5513(13) 0.5901(6) -0.0343(13) 0.034(4) Uiso d 1 . .
H H14 0.4381(17) 0.5653(7) 0.0618(16) 0.059(6) Uiso d 1 . .
H H15 0.5134(13) 0.5139(6) 0.2062(13) 0.035(4) Uiso d 1 . .
H H16A 0.9674(11) 0.4625(5) 0.3246(11) 0.020(4) Uiso d 1 . .
H H16B 0.9041(12) 0.5000(6) 0.3739(12) 0.025(4) Uiso d 1 . .
H H18 0.8217(13) 0.4463(6) 0.5087(13) 0.034(4) Uiso d 1 . .
H H19 0.8947(14) 0.4055(7) 0.6620(14) 0.043(5) Uiso d 1 . .
H H20 1.0707(16) 0.3727(8) 0.7129(16) 0.061(6) Uiso d 1 . .
H H21 1.1814(17) 0.3786(8) 0.6078(16) 0.067(6) Uiso d 1 . .
H H22 1.1078(15) 0.4198(7) 0.4462(15) 0.050(5) Uiso d 1 . .
H H23 0.2607(12) 0.1850(6) -0.2226(12) 0.028(4) Uiso d 1 . .
H H24 0.3953(12) 0.2530(6) -0.1860(12) 0.028(4) Uiso d 1 . .
H H26 0.4469(11) 0.3260(5) 0.1611(11) 0.020(4) Uiso d 1 . .
H H27 0.4639(11) 0.3874(5) 0.2778(11) 0.019(4) Uiso d 1 . .
H H29 0.1364(12) 0.4140(6) 0.1593(11) 0.024(4) Uiso d 1 . .
H H30 0.1154(11) 0.3494(5) 0.0421(11) 0.022(4) Uiso d 1 . .
H H31A 0.1579(12) 0.4560(6) 0.2987(12) 0.027(4) Uiso d 1 . .
H H31B 0.2407(11) 0.5004(6) 0.3487(12) 0.025(4) Uiso d 1 . .
H H33 0.0171(13) 0.5149(6) 0.2090(13) 0.037(5) Uiso d 1 . .
H H34 -0.0609(16) 0.5670(7) 0.0671(15) 0.051(5) Uiso d 1 . .
H H35 0.0450(13) 0.5902(6) -0.0366(13) 0.036(5) Uiso d 1 . .
H H36 0.2273(14) 0.5614(6) 0.0073(14) 0.040(5) Uiso d 1 . .
H H37 0.3018(14) 0.5112(6) 0.1469(13) 0.039(5) Uiso d 1 . .
H H38A 0.4750(11) 0.4635(6) 0.3239(11) 0.022(4) Uiso d 1 . .
H H38B 0.4126(11) 0.5004(6) 0.3745(11) 0.024(4) Uiso d 1 . .
H H40 0.3188(13) 0.4444(6) 0.5003(12) 0.031(4) Uiso d 1 . .
H H41 0.3875(14) 0.4054(7) 0.6553(14) 0.045(5) Uiso d 1 . .
H H42 0.5671(14) 0.3733(7) 0.7151(14) 0.047(5) Uiso d 1 . .
H H43 0.6804(14) 0.3819(7) 0.6116(13) 0.040(5) Uiso d 1 . .
H H44 0.6132(13) 0.4216(6) 0.4507(13) 0.034(4) Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 N1 C9 . . 119.95(10) ?
C6 N1 C16 . . 120.99(10) ?
C9 N1 C16 . . 118.32(10) ?
C28 N2 C38 . . 120.85(10) ?
C28 N2 C31 . . 120.09(10) ?
C38 N2 C31 . . 118.89(10) ?
C2 C1 B2 . . 111.41(11) ?
C2 C1 B3 . . 111.34(10) ?
B2 C1 B3 . . 63.35(9) ?
C2 C1 B1 . . 61.64(9) ?
B2 C1 B1 . . 62.64(9) ?
B3 C1 B1 . . 115.29(11) ?
C2 C1 B4 . . 62.01(9) ?
B2 C1 B4 . . 115.32(11) ?
B3 C1 B4 . . 62.38(9) ?
B1 C1 B4 . . 115.66(11) ?
C2 C1 H1 . . 116.0(9) ?
B2 C1 H1 . . 122.4(10) ?
B3 C1 H1 . . 121.7(9) ?
B1 C1 H1 . . 116.0(10) ?
B4 C1 H1 . . 114.7(10) ?
C1 C2 B6 . . 111.71(11) ?
C1 C2 B5 . . 111.75(10) ?
B6 C2 B5 . . 63.48(9) ?
C1 C2 B1 . . 61.71(9) ?
B6 C2 B1 . . 62.87(9) ?
B5 C2 B1 . . 115.77(11) ?
C1 C2 B4 . . 61.65(9) ?
B6 C2 B4 . . 115.45(10) ?
B5 C2 B4 . . 62.72(9) ?
B1 C2 B4 . . 115.42(10) ?
C1 C2 H2 . . 114.7(10) ?
B6 C2 H2 . . 122.5(10) ?
B5 C2 H2 . . 122.9(10) ?
B1 C2 H2 . . 114.4(10) ?
B4 C2 H2 . . 115.4(10) ?
C8 C3 C4 . . 115.51(10) ?
C8 C3 B10 . . 122.41(10) ?
C4 C3 B10 . . 122.05(10) ?
C5 C4 C3 . . 122.67(11) ?
C5 C4 H4 . . 117.1(8) ?
C3 C4 H4 . . 120.3(8) ?
C4 C5 C6 . . 121.14(11) ?
C4 C5 H5 . . 120.0(9) ?
C6 C5 H5 . . 118.8(9) ?
N1 C6 C7 . . 122.21(10) ?
N1 C6 C5 . . 121.11(11) ?
C7 C6 C5 . . 116.68(11) ?
C8 C7 C6 . . 120.81(10) ?
C8 C7 H7 . . 117.5(9) ?
C6 C7 H7 . . 121.7(9) ?
C7 C8 C3 . . 122.97(11) ?
C7 C8 H8 . . 117.3(8) ?
C3 C8 H8 . . 119.7(8) ?
N1 C9 C10 . . 115.63(10) ?
N1 C9 H9A . . 109.0(8) ?
C10 C9 H9A . . 111.0(8) ?
N1 C9 H9B . . 104.8(8) ?
C10 C9 H9B . . 111.0(9) ?
H9A C9 H9B . . 104.7(12) ?
C11 C10 C15 . . 118.56(12) ?
C11 C10 C9 . . 122.37(11) ?
C15 C10 C9 . . 119.06(11) ?
C10 C11 C12 . . 120.60(12) ?
C10 C11 H11 . . 119.2(10) ?
C12 C11 H11 . . 120.2(10) ?
C13 C12 C11 . . 120.15(13) ?
C13 C12 H12 . . 120.3(11) ?
C11 C12 H12 . . 119.5(11) ?
C14 C13 C12 . . 119.87(13) ?
C14 C13 H13 . . 121.4(9) ?
C12 C13 H13 . . 118.7(9) ?
C13 C14 C15 . . 119.91(13) ?
C13 C14 H14 . . 120.3(12) ?
C15 C14 H14 . . 119.8(12) ?
C14 C15 C10 . . 120.90(13) ?
C14 C15 H15 . . 119.9(10) ?
C10 C15 H15 . . 119.2(10) ?
N1 C16 C17 . . 114.38(10) ?
N1 C16 H16A . . 110.3(8) ?
C17 C16 H16A . . 109.3(8) ?
N1 C16 H16B . . 105.6(8) ?
C17 C16 H16B . . 110.6(9) ?
H16A C16 H16B . . 106.3(12) ?
C22 C17 C18 . . 118.44(13) ?
C22 C17 C16 . . 120.78(12) ?
C18 C17 C16 . . 120.77(11) ?
C19 C18 C17 . . 120.81(14) ?
C19 C18 H18 . . 116.9(10) ?
C17 C18 H18 . . 122.3(10) ?
C20 C19 C18 . . 120.15(15) ?
C20 C19 H19 . . 120.3(11) ?
C18 C19 H19 . . 119.6(11) ?
C19 C20 C21 . . 119.86(15) ?
C19 C20 H20 . . 120.3(12) ?
C21 C20 H20 . . 119.8(12) ?
C20 C21 C22 . . 119.78(15) ?
C20 C21 H21 . . 120.5(12) ?
C22 C21 H21 . . 119.7(12) ?
C17 C22 C21 . . 120.96(15) ?
C17 C22 H22 . . 119.6(11) ?
C21 C22 H22 . . 119.4(11) ?
C24 C23 B12 . . 111.31(10) ?
C24 C23 B13 . . 111.54(10) ?
B12 C23 B13 . . 63.30(9) ?
C24 C23 B14 . . 62.04(8) ?
B12 C23 B14 . . 115.49(10) ?
B13 C23 B14 . . 62.67(9) ?
C24 C23 B11 . . 61.69(8) ?
B12 C23 B11 . . 62.56(9) ?
B13 C23 B11 . . 115.38(10) ?
B14 C23 B11 . . 115.88(10) ?
C24 C23 H23 . . 116.5(9) ?
B12 C23 H23 . . 121.2(9) ?
B13 C23 H23 . . 122.1(9) ?
B14 C23 H23 . . 116.0(9) ?
B11 C23 H23 . . 114.7(9) ?
C23 C24 B15 . . 111.86(10) ?
C23 C24 B16 . . 111.84(10) ?
B15 C24 B16 . . 63.56(9) ?
C23 C24 B11 . . 62.17(8) ?
B15 C24 B11 . . 116.04(10) ?
B16 C24 B11 . . 62.75(9) ?
C23 C24 B14 . . 61.73(8) ?
B15 C24 B14 . . 62.72(9) ?
B16 C24 B14 . . 115.56(10) ?
B11 C24 B14 . . 116.02(10) ?
C23 C24 H24 . . 115.6(9) ?
B15 C24 H24 . . 122.0(9) ?
B16 C24 H24 . . 121.8(9) ?
B11 C24 H24 . . 114.5(9) ?
B14 C24 H24 . . 115.5(9) ?
C26 C25 C30 . . 115.45(11) ?
C26 C25 B20 . . 122.01(10) ?
C30 C25 B20 . . 122.50(10) ?
C27 C26 C25 . . 123.06(11) ?
C27 C26 H26 . . 117.3(9) ?
C25 C26 H26 . . 119.7(8) ?
C26 C27 C28 . . 120.74(11) ?
C26 C27 H27 . . 118.1(9) ?
C28 C27 H27 . . 121.1(9) ?
N2 C28 C27 . . 121.73(10) ?
N2 C28 C29 . . 121.39(11) ?
C27 C28 C29 . . 116.88(11) ?
C30 C29 C28 . . 120.98(11) ?
C30 C29 H29 . . 120.8(9) ?
C28 C29 H29 . . 118.2(9) ?
C29 C30 C25 . . 122.75(11) ?
C29 C30 H30 . . 117.2(8) ?
C25 C30 H30 . . 120.0(8) ?
N2 C31 C32 . . 115.53(10) ?
N2 C31 H31A . . 109.9(9) ?
C32 C31 H31A . . 109.3(9) ?
N2 C31 H31B . . 105.6(8) ?
C32 C31 H31B . . 108.9(9) ?
H31A C31 H31B . . 107.2(12) ?
C37 C32 C33 . . 118.65(12) ?
C37 C32 C31 . . 122.31(11) ?
C33 C32 C31 . . 119.02(11) ?
C34 C33 C32 . . 120.78(13) ?
C34 C33 H33 . . 119.5(10) ?
C32 C33 H33 . . 119.7(10) ?
C35 C34 C33 . . 120.01(13) ?
C35 C34 H34 . . 120.4(11) ?
C33 C34 H34 . . 119.6(11) ?
C34 C35 C36 . . 119.92(13) ?
C34 C35 H35 . . 120.6(9) ?
C36 C35 H35 . . 119.5(9) ?
C35 C36 C37 . . 120.03(13) ?
C35 C36 H36 . . 121.9(10) ?
C37 C36 H36 . . 118.0(10) ?
C32 C37 C36 . . 120.59(12) ?
C32 C37 H37 . . 120.4(11) ?
C36 C37 H37 . . 119.0(11) ?
N2 C38 C39 . . 114.61(10) ?
N2 C38 H38A . . 111.0(8) ?
C39 C38 H38A . . 109.3(8) ?
N2 C38 H38B . . 107.2(8) ?
C39 C38 H38B . . 109.3(9) ?
H38A C38 H38B . . 104.8(12) ?
C40 C39 C44 . . 118.51(12) ?
C40 C39 C38 . . 120.39(11) ?
C44 C39 C38 . . 121.07(12) ?
C39 C40 C41 . . 120.96(13) ?
C39 C40 H40 . . 122.3(9) ?
C41 C40 H40 . . 116.7(9) ?
C42 C41 C40 . . 119.90(14) ?
C42 C41 H41 . . 122.1(11) ?
C40 C41 H41 . . 118.0(11) ?
C43 C42 C41 . . 119.77(14) ?
C43 C42 H42 . . 121.5(10) ?
C41 C42 H42 . . 118.8(10) ?
C42 C43 C44 . . 120.38(14) ?
C42 C43 H43 . . 120.8(10) ?
C44 C43 H43 . . 118.8(10) ?
C39 C44 C43 . . 120.48(14) ?
C39 C44 H44 . . 119.2(10) ?
C43 C44 H44 . . 120.3(10) ?
C2 B1 C1 . . 56.65(8) ?
C2 B1 B7 . . 104.16(10) ?
C1 B1 B7 . . 104.31(10) ?
C2 B1 B2 . . 103.74(11) ?
C1 B1 B2 . . 58.01(9) ?
B7 B1 B2 . . 60.43(9) ?
C2 B1 B6 . . 57.97(9) ?
C1 B1 B6 . . 103.77(11) ?
B7 B1 B6 . . 60.25(8) ?
B2 B1 B6 . . 108.02(10) ?
C2 B1 H1X . . 118.5(8) ?
C1 B1 H1X . . 118.6(9) ?
B7 B1 H1X . . 130.9(9) ?
B2 B1 H1X . . 124.5(8) ?
B6 B1 H1X . . 124.1(8) ?
C1 B2 B1 . . 59.35(9) ?
C1 B2 B8 . . 104.12(11) ?
B1 B2 B8 . . 107.84(10) ?
C1 B2 B7 . . 104.55(10) ?
B1 B2 B7 . . 59.42(8) ?
B8 B2 B7 . . 60.34(8) ?
C1 B2 B3 . . 58.40(9) ?
B1 B2 B3 . . 108.50(11) ?
B8 B2 B3 . . 59.87(9) ?
B7 B2 B3 . . 108.32(10) ?
C1 B2 H2X . . 117.7(8) ?
B1 B2 H2X . . 118.4(8) ?
B8 B2 H2X . . 128.6(8) ?
B7 B2 H2X . . 127.9(8) ?
B3 B2 H2X . . 119.1(8) ?
C1 B3 B4 . . 59.55(9) ?
C1 B3 B8 . . 104.06(10) ?
B4 B3 B8 . . 108.17(10) ?
C1 B3 B9 . . 104.97(10) ?
B4 B3 B9 . . 59.73(9) ?
B8 B3 B9 . . 60.52(8) ?
C1 B3 B2 . . 58.25(9) ?
B4 B3 B2 . . 108.77(11) ?
B8 B3 B2 . . 59.94(9) ?
B9 B3 B2 . . 108.76(10) ?
C1 B3 H3X . . 118.2(9) ?
B4 B3 H3X . . 117.8(9) ?
B8 B3 H3X . . 128.5(9) ?
B9 B3 H3X . . 126.8(9) ?
B2 B3 H3X . . 119.6(9) ?
C1 B4 C2 . . 56.34(8) ?
C1 B4 B9 . . 104.33(11) ?
C2 B4 B9 . . 104.06(11) ?
C1 B4 B3 . . 58.07(9) ?
C2 B4 B3 . . 103.42(11) ?
B9 B4 B3 . . 60.36(9) ?
C1 B4 B5 . . 103.63(11) ?
C2 B4 B5 . . 57.90(9) ?
B9 B4 B5 . . 60.42(8) ?
B3 B4 B5 . . 108.02(11) ?
C1 B4 H4X . . 117.2(9) ?
C2 B4 H4X . . 116.8(8) ?
B9 B4 H4X . . 132.9(8) ?
B3 B4 H4X . . 125.3(8) ?
B5 B4 H4X . . 124.1(9) ?
C2 B5 B4 . . 59.38(9) ?
C2 B5 B6 . . 58.07(9) ?
B4 B5 B6 . . 108.25(11) ?
C2 B5 B9 . . 104.32(10) ?
B4 B5 B9 . . 59.29(9) ?
B6 B5 B9 . . 108.14(10) ?
C2 B5 B10 . . 104.59(11) ?
B4 B5 B10 . . 108.27(10) ?
B6 B5 B10 . . 60.29(8) ?
B9 B5 B10 . . 60.44(8) ?
C2 B5 H5X . . 116.8(8) ?
B4 B5 H5X . . 117.8(8) ?
B6 B5 H5X . . 119.1(8) ?
B9 B5 H5X . . 128.5(8) ?
B10 B5 H5X . . 128.9(8) ?
C2 B6 B7 . . 104.38(10) ?
C2 B6 B1 . . 59.16(9) ?
B7 B6 B1 . . 59.35(9) ?
C2 B6 B5 . . 58.45(9) ?
B7 B6 B5 . . 108.64(10) ?
B1 B6 B5 . . 108.56(11) ?
C2 B6 B10 . . 104.59(10) ?
B7 B6 B10 . . 61.17(8) ?
B1 B6 B10 . . 108.78(10) ?
B5 B6 B10 . . 59.94(8) ?
C2 B6 H6X . . 120.5(8) ?
B7 B6 H6X . . 125.3(9) ?
B1 B6 H6X . . 118.8(8) ?
B5 B6 H6X . . 120.5(8) ?
B10 B6 H6X . . 126.0(8) ?
B1 B7 B6 . . 60.40(9) ?
B1 B7 B2 . . 60.14(9) ?
B6 B7 B2 . . 107.92(11) ?
B1 B7 B8 . . 107.94(11) ?
B6 B7 B8 . . 107.22(11) ?
B2 B7 B8 . . 59.75(8) ?
B1 B7 B10 . . 108.64(11) ?
B6 B7 B10 . . 59.95(8) ?
B2 B7 B10 . . 107.82(10) ?
B8 B7 B10 . . 59.57(7) ?
B1 B7 H7X . . 120.8(8) ?
B6 B7 H7X . . 121.1(8) ?
B2 B7 H7X . . 122.4(8) ?
B8 B7 H7X . . 123.0(8) ?
B10 B7 H7X . . 121.5(8) ?
B3 B8 B2 . . 60.19(9) ?
B3 B8 B7 . . 108.24(10) ?
B2 B8 B7 . . 59.92(8) ?
B3 B8 B9 . . 59.86(9) ?
B2 B8 B9 . . 108.44(10) ?
B7 B8 B9 . . 108.98(10) ?
B3 B8 B10 . . 108.59(10) ?
B2 B8 B10 . . 109.17(9) ?
B7 B8 B10 . . 61.10(8) ?
B9 B8 B10 . . 60.37(8) ?
B3 B8 H8X . . 121.2(7) ?
B2 B8 H8X . . 120.9(7) ?
B7 B8 H8X . . 121.4(7) ?
B9 B8 H8X . . 121.5(7) ?
B10 B8 H8X . . 121.4(7) ?
B4 B9 B3 . . 59.91(9) ?
B4 B9 B5 . . 60.29(9) ?
B3 B9 B5 . . 107.57(10) ?
B4 B9 B8 . . 107.61(10) ?
B3 B9 B8 . . 59.62(8) ?
B5 B9 B8 . . 107.02(10) ?
B4 B9 B10 . . 108.59(10) ?
B3 B9 B10 . . 107.96(10) ?
B5 B9 B10 . . 59.84(8) ?
B8 B9 B10 . . 59.82(8) ?
B4 B9 H9X . . 118.6(8) ?
B3 B9 H9X . . 120.6(8) ?
B5 B9 H9X . . 121.6(7) ?
B8 B9 H9X . . 124.3(8) ?
B10 B9 H9X . . 124.0(8) ?
C3 B10 B5 . . 121.91(10) ?
C3 B10 B8 . . 123.76(10) ?
B5 B10 B8 . . 106.91(10) ?
C3 B10 B6 . . 121.06(10) ?
B5 B10 B6 . . 59.77(9) ?
B8 B10 B6 . . 106.18(9) ?
C3 B10 B9 . . 123.34(10) ?
B5 B10 B9 . . 59.72(8) ?
B8 B10 B9 . . 59.81(8) ?
B6 B10 B9 . . 107.16(10) ?
C3 B10 B7 . . 121.93(11) ?
B5 B10 B7 . . 106.70(10) ?
B8 B10 B7 . . 59.33(8) ?
B6 B10 B7 . . 58.88(8) ?
B9 B10 B7 . . 107.13(9) ?
C24 B11 C23 . . 56.13(8) ?
C24 B11 B17 . . 103.81(10) ?
C23 B11 B17 . . 103.82(10) ?
C24 B11 B12 . . 103.06(10) ?
C23 B11 B12 . . 57.78(8) ?
B17 B11 B12 . . 60.23(8) ?
C24 B11 B16 . . 58.06(8) ?
C23 B11 B16 . . 103.31(10) ?
B17 B11 B16 . . 60.05(8) ?
B12 B11 B16 . . 107.56(10) ?
C24 B11 H11X . . 117.1(8) ?
C23 B11 H11X . . 116.4(8) ?
B17 B11 H11X . . 133.6(8) ?
B12 B11 H11X . . 124.3(8) ?
B16 B11 H11X . . 125.7(8) ?
C23 B12 B11 . . 59.66(8) ?
C23 B12 B18 . . 104.29(11) ?
B11 B12 B18 . . 108.33(10) ?
C23 B12 B13 . . 58.43(8) ?
B11 B12 B13 . . 108.97(11) ?
B18 B12 B13 . . 59.89(8) ?
C23 B12 B17 . . 104.83(10) ?
B11 B12 B17 . . 59.69(8) ?
B18 B12 B17 . . 60.35(8) ?
B13 B12 B17 . . 108.40(11) ?
C23 B12 H12X . . 118.6(9) ?
B11 B12 H12X . . 117.7(8) ?
B18 B12 H12X . . 128.1(8) ?
B13 B12 H12X . . 120.1(9) ?
B17 B12 H12X . . 126.5(9) ?
C23 B13 B18 . . 104.26(10) ?
C23 B13 B14 . . 59.27(8) ?
B18 B13 B14 . . 108.36(10) ?
C23 B13 B19 . . 104.66(10) ?
B18 B13 B19 . . 60.46(8) ?
B14 B13 B19 . . 59.77(9) ?
C23 B13 B12 . . 58.27(8) ?
B18 B13 B12 . . 60.01(8) ?
B14 B13 B12 . . 108.53(10) ?
B19 B13 B12 . . 108.45(10) ?
C23 B13 H13X . . 118.4(8) ?
B18 B13 H13X . . 128.5(8) ?
B14 B13 H13X . . 117.3(8) ?
B19 B13 H13X . . 126.4(8) ?
B12 B13 H13X . . 120.4(8) ?
C23 B14 C24 . . 56.23(8) ?
C23 B14 B19 . . 104.03(10) ?
C24 B14 B19 . . 103.81(10) ?
C23 B14 B13 . . 58.05(8) ?
C24 B14 B13 . . 103.26(10) ?
B19 B14 B13 . . 60.16(9) ?
C23 B14 B15 . . 103.58(10) ?
C24 B14 B15 . . 57.88(8) ?
B19 B14 B15 . . 60.44(8) ?
B13 B14 B15 . . 108.00(10) ?
C23 B14 H14X . . 118.4(8) ?
C24 B14 H14X . . 117.7(8) ?
B19 B14 H14X . . 131.9(8) ?
B13 B14 H14X . . 125.5(8) ?
B15 B14 H14X . . 123.5(8) ?
C24 B15 B14 . . 59.40(8) ?
C24 B15 B19 . . 104.26(10) ?
B14 B15 B19 . . 59.53(8) ?
C24 B15 B16 . . 58.31(8) ?
B14 B15 B16 . . 108.51(11) ?
B19 B15 B16 . . 107.76(10) ?
C24 B15 B20 . . 104.35(10) ?
B14 B15 B20 . . 108.23(10) ?
B19 B15 B20 . . 60.11(8) ?
B16 B15 B20 . . 59.94(8) ?
C24 B15 H15X . . 118.4(8) ?
B14 B15 H15X . . 119.3(8) ?
B19 B15 H15X . . 128.2(8) ?
B16 B15 H15X . . 118.8(8) ?
B20 B15 H15X . . 127.2(8) ?
C24 B16 B17 . . 104.38(10) ?
C24 B16 B11 . . 59.19(8) ?
B17 B16 B11 . . 59.67(8) ?
C24 B16 B15 . . 58.12(8) ?
B17 B16 B15 . . 108.69(10) ?
B11 B16 B15 . . 108.57(10) ?
C24 B16 B20 . . 104.53(9) ?
B17 B16 B20 . . 60.81(8) ?
B11 B16 B20 . . 108.88(10) ?
B15 B16 B20 . . 60.36(8) ?
C24 B16 H16X . . 118.1(8) ?
B17 B16 H16X . . 127.1(8) ?
B11 B16 H16X . . 117.5(8) ?
B15 B16 H16X . . 119.7(8) ?
B20 B16 H16X . . 128.1(8) ?
B11 B17 B16 . . 60.27(8) ?
B11 B17 B12 . . 60.08(8) ?
B16 B17 B12 . . 107.61(10) ?
B11 B17 B18 . . 108.17(10) ?
B16 B17 B18 . . 107.43(10) ?
B12 B17 B18 . . 59.76(8) ?
B11 B17 B20 . . 108.75(10) ?
B16 B17 B20 . . 60.05(8) ?
B12 B17 B20 . . 107.77(10) ?
B18 B17 B20 . . 59.74(8) ?
B11 B17 H17X . . 119.9(8) ?
B16 B17 H17X . . 121.5(8) ?
B12 B17 H17X . . 121.7(8) ?
B18 B17 H17X . . 123.2(7) ?
B20 B17 H17X . . 122.5(8) ?
B13 B18 B12 . . 60.10(9) ?
B13 B18 B17 . . 108.20(10) ?
B12 B18 B17 . . 59.89(8) ?
B13 B18 B19 . . 59.84(8) ?
B12 B18 B19 . . 108.04(10) ?
B17 B18 B19 . . 108.53(10) ?
B13 B18 B20 . . 108.45(10) ?
B12 B18 B20 . . 108.60(10) ?
B17 B18 B20 . . 60.65(8) ?
B19 B18 B20 . . 60.28(8) ?
B13 B18 H18X . . 121.5(8) ?
B12 B18 H18X . . 120.8(8) ?
B17 B18 H18X . . 121.1(8) ?
B19 B18 H18X . . 122.4(8) ?
B20 B18 H18X . . 121.8(8) ?
B14 B19 B13 . . 60.07(9) ?
B14 B19 B15 . . 60.03(8) ?
B13 B19 B15 . . 107.60(10) ?
B14 B19 B18 . . 107.98(10) ?
B13 B19 B18 . . 59.70(8) ?
B15 B19 B18 . . 107.58(10) ?
B14 B19 B20 . . 108.79(10) ?
B13 B19 B20 . . 108.03(10) ?
B15 B19 B20 . . 60.31(8) ?
B18 B19 B20 . . 59.90(8) ?
B14 B19 H19X . . 120.2(8) ?
B13 B19 H19X . . 121.9(8) ?
B15 B19 H19X . . 121.2(8) ?
B18 B19 H19X . . 123.2(8) ?
B20 B19 H19X . . 122.0(8) ?
C25 B20 B18 . . 124.41(10) ?
C25 B20 B16 . . 120.92(10) ?
B18 B20 B16 . . 106.62(10) ?
C25 B20 B19 . . 122.50(10) ?
B18 B20 B19 . . 59.82(8) ?
B16 B20 B19 . . 107.14(9) ?
C25 B20 B15 . . 120.63(10) ?
B18 B20 B15 . . 106.94(9) ?
B16 B20 B15 . . 59.70(8) ?
B19 B20 B15 . . 59.58(8) ?
C25 B20 B17 . . 123.05(10) ?
B18 B20 B17 . . 59.61(8) ?
B16 B20 B17 . . 59.15(8) ?
B19 B20 B17 . . 107.35(10) ?
B15 B20 B17 . . 106.86(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C6 . 1.3831(15) ?
N1 C9 . 1.4529(15) ?
N1 C16 . 1.4536(15) ?
N2 C28 . 1.3809(15) ?
N2 C38 . 1.4525(15) ?
N2 C31 . 1.4533(16) ?
C1 C2 . 1.6231(18) ?
C1 B2 . 1.687(2) ?
C1 B3 . 1.690(2) ?
C1 B1 . 1.711(2) ?
C1 B4 . 1.716(2) ?
C1 H1 . 0.968(17) ?
C2 B6 . 1.688(2) ?
C2 B5 . 1.695(2) ?
C2 B1 . 1.710(2) ?
C2 B4 . 1.722(2) ?
C2 H2 . 0.957(17) ?
C3 C8 . 1.3987(15) ?
C3 C4 . 1.4026(15) ?
C3 B10 . 1.5751(17) ?
C4 C5 . 1.3851(16) ?
C4 H4 . 0.999(14) ?
C5 C6 . 1.4100(16) ?
C5 H5 . 0.961(15) ?
C6 C7 . 1.4078(16) ?
C7 C8 . 1.3889(16) ?
C7 H7 . 0.992(14) ?
C8 H8 . 1.004(14) ?
C9 C10 . 1.5167(17) ?
C9 H9A . 0.998(14) ?
C9 H9B . 1.013(16) ?
C10 C11 . 1.3849(18) ?
C10 C15 . 1.3915(17) ?
C11 C12 . 1.3897(19) ?
C11 H11 . 0.976(17) ?
C12 C13 . 1.3818(19) ?
C12 H12 . 0.951(19) ?
C13 C14 . 1.378(2) ?
C13 H13 . 0.977(17) ?
C14 C15 . 1.3870(19) ?
C14 H14 . 1.00(2) ?
C15 H15 . 0.983(17) ?
C16 C17 . 1.5133(17) ?
C16 H16A . 1.005(14) ?
C16 H16B . 0.994(16) ?
C17 C22 . 1.3852(18) ?
C17 C18 . 1.3888(19) ?
C18 C19 . 1.389(2) ?
C18 H18 . 0.992(16) ?
C19 C20 . 1.379(2) ?
C19 H19 . 0.951(18) ?
C20 C21 . 1.381(3) ?
C20 H20 . 0.95(2) ?
C21 C22 . 1.394(2) ?
C21 H21 . 1.03(2) ?
C22 H22 . 1.024(19) ?
C23 C24 . 1.6165(18) ?
C23 B12 . 1.688(2) ?
C23 B13 . 1.6905(19) ?
C23 B14 . 1.713(2) ?
C23 B11 . 1.722(2) ?
C23 H23 . 0.971(16) ?
C24 B15 . 1.690(2) ?
C24 B16 . 1.6937(19) ?
C24 B11 . 1.714(2) ?
C24 B14 . 1.7177(19) ?
C24 H24 . 0.988(15) ?
C25 C26 . 1.3988(15) ?
C25 C30 . 1.4011(16) ?
C25 B20 . 1.5723(17) ?
C26 C27 . 1.3873(16) ?
C26 H26 . 0.969(14) ?
C27 C28 . 1.4074(16) ?
C27 H27 . 0.966(14) ?
C28 C29 . 1.4074(16) ?
C29 C30 . 1.3878(16) ?
C29 H29 . 0.964(15) ?
C30 H30 . 1.016(14) ?
C31 C32 . 1.5168(17) ?
C31 H31A . 1.017(15) ?
C31 H31B . 0.985(16) ?
C32 C37 . 1.3867(18) ?
C32 C33 . 1.3888(17) ?
C33 C34 . 1.3875(19) ?
C33 H33 . 0.980(17) ?
C34 C35 . 1.377(2) ?
C34 H34 . 1.002(19) ?
C35 C36 . 1.3813(19) ?
C35 H35 . 0.990(17) ?
C36 C37 . 1.3903(18) ?
C36 H36 . 0.959(18) ?
C37 H37 . 0.957(17) ?
C38 C39 . 1.5137(17) ?
C38 H38A . 1.025(14) ?
C38 H38B . 0.987(16) ?
C39 C40 . 1.3893(18) ?
C39 C44 . 1.3917(17) ?
C40 C41 . 1.3899(19) ?
C40 H40 . 1.007(15) ?
C41 C42 . 1.384(2) ?
C41 H41 . 0.968(18) ?
C42 C43 . 1.377(2) ?
C42 H42 . 0.977(19) ?
C43 C44 . 1.392(2) ?
C43 H43 . 0.984(17) ?
C44 H44 . 1.007(17) ?
B1 B7 . 1.754(2) ?
B1 B2 . 1.767(2) ?
B1 B6 . 1.772(2) ?
B1 H1X . 1.074(15) ?
B2 B8 . 1.769(2) ?
B2 B7 . 1.772(2) ?
B2 B3 . 1.773(2) ?
B2 H2X . 1.072(15) ?
B3 B4 . 1.764(2) ?
B3 B8 . 1.767(2) ?
B3 B9 . 1.772(2) ?
B3 H3X . 1.076(16) ?
B4 B9 . 1.761(2) ?
B4 B5 . 1.778(2) ?
B4 H4X . 1.073(17) ?
B5 B6 . 1.780(2) ?
B5 B9 . 1.781(2) ?
B5 B10 . 1.783(2) ?
B5 H5X . 1.111(15) ?
B6 B7 . 1.770(2) ?
B6 B10 . 1.7893(19) ?
B6 H6X . 1.077(15) ?
B7 B8 . 1.779(2) ?
B7 B10 . 1.811(2) ?
B7 H7X . 1.073(15) ?
B8 B9 . 1.783(2) ?
B8 B10 . 1.7837(18) ?
B8 H8X . 1.114(14) ?
B9 B10 . 1.794(2) ?
B9 H9X . 1.118(15) ?
B11 B17 . 1.764(2) ?
B11 B12 . 1.770(2) ?
B11 B16 . 1.774(2) ?
B11 H11X . 1.097(14) ?
B12 B18 . 1.771(2) ?
B12 B13 . 1.773(2) ?
B12 B17 . 1.773(2) ?
B12 H12X . 1.082(17) ?
B13 B18 . 1.769(2) ?
B13 B14 . 1.770(2) ?
B13 B19 . 1.771(2) ?
B13 H13X . 1.075(15) ?
B14 B19 . 1.765(2) ?
B14 B15 . 1.774(2) ?
B14 H14X . 1.088(15) ?
B15 B19 . 1.781(2) ?
B15 B16 . 1.782(2) ?
B15 B20 . 1.794(2) ?
B15 H15X . 1.082(15) ?
B16 B17 . 1.770(2) ?
B16 B20 . 1.7866(19) ?
B16 H16X . 1.081(15) ?
B17 B18 . 1.7815(19) ?
B17 B20 . 1.800(2) ?
B17 H17X . 1.130(15) ?
B18 B19 . 1.782(2) ?
B18 B20 . 1.7838(19) ?
B18 H18X . 1.111(15) ?
B19 B20 . 1.7906(19) ?
B19 H19X . 1.109(15) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 C3 4_565 0.968(17) 2.742(17) 3.6196(17) 151.0(13) yes
C1 H1 C4 4_565 0.968(17) 2.676(17) 3.5889(17) 157.3(12) yes
C1 H1 C5 4_565 0.968(17) 2.740(17) 3.6322(18) 153.4(12) yes
C1 H1 C6 4_565 0.968(17) 2.860(17) 3.7008(18) 145.8(13) yes
C1 H1 C7 4_565 0.968(17) 2.797(17) 3.6112(18) 142.2(12) yes
C1 H1 C8 4_565 0.968(17) 2.745(16) 3.5809(18) 144.9(12) yes
C23 H23 C25 4_565 0.971(16) 2.780(16) 3.6436(17) 148.4(12) yes
C23 H23 C26 4_565 0.971(16) 2.741(15) 3.5682(17) 143.4(11) yes
C23 H23 C27 4_565 0.971(16) 2.724(15) 3.5432(18) 142.3(11) yes
C23 H23 C28 4_565 0.971(16) 2.749(16) 3.6050(18) 147.3(12) yes
C23 H23 C29 4_565 0.971(16) 2.681(16) 3.5857(18) 155.0(12) yes
C23 H23 C30 4_565 0.971(16) 2.690(16) 3.5996(17) 156.0(12) yes
C16 H16B C22 3_766 0.994(16) 2.869(16) 3.769(2) 151.0(12) no
C38 H38B C44 3_666 0.987(16) 2.825(16) 3.7325(19) 153.3(12) no

_cod_database_fobs_code 2022692
