#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:48:43 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568336.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_1568336
loop_
_publ_author_name
'Tendera, Lukas'
'Fantuzzi, Felipe'
'Marder, Todd B.'
'Radius, Udo'
_publ_section_title
;
 Nickel boryl complexes and nickel-catalyzed alkyne borylation.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2215
_journal_page_last               2228
_journal_paper_doi               10.1039/d2sc04690c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C24 H44 N4 Ni'
_chemical_formula_sum            'C24 H44 N4 Ni'
_chemical_formula_weight         447.34
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-20 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.412(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5164(2)
_cell_length_b                   9.42990(10)
_cell_length_c                   17.7244(3)
_cell_measurement_reflns_used    13961
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      77.3060
_cell_measurement_theta_min      5.2000
_cell_volume                     2460.64(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26885
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0318
_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)+(0.0359P)²+1.2675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4433
_reflns_number_total             5027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04690c2.cif
_cod_data_source_block           compound_1b
_cod_depositor_comments
'Adding full bibliography for 1568336--1568351.cif.'
_cod_original_cell_volume        2460.64(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568336
_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.
;
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_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
Ni1 Ni 0.76363(2) 0.33068(2) 0.32373(2) 0.01515(8) Uani 1 1 d . . . . .
N1 N 0.64823(8) 0.24010(12) 0.41766(7) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.65762(9) 0.32460(14) 0.35740(8) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.57916(8) 0.40311(12) 0.33624(7) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.56755(10) 0.26831(16) 0.43412(9) 0.0217(3) Uani 1 1 d . . . . .
N3 N 0.84794(7) 0.61282(12) 0.32433(7) 0.0156(2) Uani 1 1 d . . . . .
C3 C 0.52463(9) 0.37118(16) 0.38349(9) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.71446(10) 0.12625(16) 0.45098(9) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.766745 0.144285 0.432584 0.028 Uiso 1 1 calc R U . . .
N4 N 0.84858(8) 0.55833(12) 0.44213(7) 0.0161(2) Uani 1 1 d . . . . .
C5 C 0.75045(13) 0.12567(19) 0.54185(10) 0.0332(4) Uani 1 1 d . . . . .
H5A H 0.706169 0.083289 0.562354 0.050 Uiso 1 1 calc R U . . .
H5B H 0.761962 0.221306 0.560943 0.050 Uiso 1 1 calc R U . . .
H5C H 0.805818 0.072039 0.559309 0.050 Uiso 1 1 calc R U . . .
C6 C 0.67634(12) -0.01824(17) 0.41761(11) 0.0302(3) Uani 1 1 d . . . . .
H6A H 0.655998 -0.014513 0.360564 0.045 Uiso 1 1 calc R U . . .
H6B H 0.626195 -0.042038 0.435964 0.045 Uiso 1 1 calc R U . . .
H6C H 0.722895 -0.088945 0.435339 0.045 Uiso 1 1 calc R U . . .
C7 C 0.53982(13) 0.19860(18) 0.49880(11) 0.0335(4) Uani 1 1 d . . . . .
H7A H 0.478443 0.224642 0.493787 0.050 Uiso 1 1 calc R U . . .
H7B H 0.579454 0.228974 0.549613 0.050 Uiso 1 1 calc R U . . .
H7C H 0.543772 0.097500 0.494449 0.050 Uiso 1 1 calc R U . . .
C8 C 0.43735(10) 0.44589(18) 0.37588(11) 0.0295(3) Uani 1 1 d . . . . .
H8A H 0.448083 0.546153 0.381754 0.044 Uiso 1 1 calc R U . . .
H8B H 0.413425 0.412841 0.416485 0.044 Uiso 1 1 calc R U . . .
H8C H 0.394479 0.426657 0.324521 0.044 Uiso 1 1 calc R U . . .
C9 C 0.55599(10) 0.51525(16) 0.27540(9) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.489971 0.528094 0.258993 0.025 Uiso 1 1 calc R U . . .
C10 C 0.59919(11) 0.65600(15) 0.31028(9) 0.0242(3) Uani 1 1 d . . . . .
H10A H 0.580648 0.728818 0.270580 0.036 Uiso 1 1 calc R U . . .
H10B H 0.664134 0.647068 0.327168 0.036 Uiso 1 1 calc R U . . .
H10C H 0.579950 0.680601 0.355030 0.036 Uiso 1 1 calc R U . . .
C11 C 0.58012(10) 0.47131(17) 0.20206(9) 0.0246(3) Uani 1 1 d . . . . .
H11A H 0.548748 0.385197 0.180899 0.037 Uiso 1 1 calc R U . . .
H11B H 0.644453 0.456142 0.216244 0.037 Uiso 1 1 calc R U . . .
H11C H 0.562399 0.544813 0.162698 0.037 Uiso 1 1 calc R U . . .
C12 C 0.82408(9) 0.50531(14) 0.36619(8) 0.0149(3) Uani 1 1 d . . . . .
C13 C 0.88515(9) 0.72868(15) 0.37261(9) 0.0197(3) Uani 1 1 d . . . . .
C14 C 0.88501(10) 0.69482(15) 0.44676(9) 0.0201(3) Uani 1 1 d . . . . .
C15 C 0.83436(9) 0.59759(15) 0.23876(8) 0.0181(3) Uani 1 1 d . . . . .
H15 H 0.803966 0.506212 0.222858 0.022 Uiso 1 1 calc R U . . .
C16 C 0.77110(11) 0.70992(17) 0.18902(9) 0.0271(3) Uani 1 1 d . . . . .
H16A H 0.753197 0.683275 0.133957 0.041 Uiso 1 1 calc R U . . .
H16B H 0.802015 0.799504 0.195982 0.041 Uiso 1 1 calc R U . . .
H16C H 0.718175 0.717842 0.205751 0.041 Uiso 1 1 calc R U . . .
C17 C 0.92459(10) 0.58825(19) 0.22205(9) 0.0279(3) Uani 1 1 d . . . . .
H17A H 0.913810 0.563446 0.167311 0.042 Uiso 1 1 calc R U . . .
H17B H 0.961980 0.517110 0.255559 0.042 Uiso 1 1 calc R U . . .
H17C H 0.954884 0.678293 0.232755 0.042 Uiso 1 1 calc R U . . .
C18 C 0.92431(11) 0.85767(16) 0.34670(10) 0.0281(3) Uani 1 1 d . . . . .
H18A H 0.976573 0.831321 0.331944 0.042 Uiso 1 1 calc R U . . .
H18B H 0.941890 0.924685 0.389627 0.042 Uiso 1 1 calc R U . . .
H18C H 0.879621 0.899802 0.301893 0.042 Uiso 1 1 calc R U . . .
C19 C 0.92152(12) 0.78007(18) 0.52120(10) 0.0301(3) Uani 1 1 d . . . . .
H19A H 0.930683 0.876278 0.507739 0.045 Uiso 1 1 calc R U . . .
H19B H 0.978334 0.740528 0.553167 0.045 Uiso 1 1 calc R U . . .
H19C H 0.878997 0.778139 0.550488 0.045 Uiso 1 1 calc R U . . .
C20 C 0.82863(9) 0.47864(15) 0.50614(8) 0.0177(3) Uani 1 1 d . . . . .
H20 H 0.813637 0.381690 0.486453 0.021 Uiso 1 1 calc R U . . .
C21 C 0.90977(10) 0.46753(19) 0.58163(9) 0.0268(3) Uani 1 1 d . . . . .
H21A H 0.962964 0.442482 0.567989 0.040 Uiso 1 1 calc R U . . .
H21B H 0.898120 0.395986 0.615710 0.040 Uiso 1 1 calc R U . . .
H21C H 0.919333 0.557106 0.608751 0.040 Uiso 1 1 calc R U . . .
C22 C 0.74446(10) 0.53771(17) 0.52226(9) 0.0223(3) Uani 1 1 d . . . . .
H22A H 0.692752 0.527960 0.475368 0.033 Uiso 1 1 calc R U . . .
H22B H 0.753781 0.636133 0.536301 0.033 Uiso 1 1 calc R U . . .
H22C H 0.733945 0.486150 0.565228 0.033 Uiso 1 1 calc R U . . .
C23 C 0.75757(11) 0.16000(16) 0.25917(10) 0.0247(3) Uani 1 1 d . . . . .
H23A H 0.759598 0.069550 0.285741 0.030 Uiso 1 1 calc R U . . .
H23B H 0.715539 0.162063 0.205415 0.030 Uiso 1 1 calc R U . . .
C24 C 0.84202(10) 0.23203(16) 0.27253(9) 0.0224(3) Uani 1 1 d . . . . .
H24A H 0.851685 0.278396 0.227012 0.027 Uiso 1 1 calc R U . . .
H24B H 0.895759 0.185850 0.307366 0.027 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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 Ni1 C12 105.27(5) . . ?
C1 Ni1 C23 105.61(6) . . ?
C12 Ni1 C23 149.06(6) . . ?
C1 Ni1 C24 147.68(6) . . ?
C12 Ni1 C24 106.79(6) . . ?
C23 Ni1 C24 42.65(6) . . ?
C1 N1 C2 111.90(12) . . ?
C1 N1 C4 120.07(12) . . ?
C2 N1 C4 127.73(12) . . ?
N2 C1 N1 102.84(11) . . ?
N2 C1 Ni1 132.25(10) . . ?
N1 C1 Ni1 124.72(10) . . ?
C1 N2 C3 111.87(12) . . ?
C1 N2 C9 125.34(11) . . ?
C3 N2 C9 122.66(12) . . ?
C3 C2 N1 106.57(12) . . ?
C3 C2 C7 128.70(14) . . ?
N1 C2 C7 124.68(14) . . ?
C12 N3 C13 112.11(11) . . ?
C12 N3 C15 120.62(11) . . ?
C13 N3 C15 127.27(11) . . ?
C2 C3 N2 106.79(12) . . ?
C2 C3 C8 130.03(14) . . ?
N2 C3 C8 123.16(14) . . ?
N1 C4 C6 111.01(12) . . ?
N1 C4 C5 113.64(13) . . ?
C6 C4 C5 111.87(13) . . ?
N1 C4 H4 106.6 . . ?
C6 C4 H4 106.6 . . ?
C5 C4 H4 106.6 . . ?
C12 N4 C14 112.01(11) . . ?
C12 N4 C20 120.60(11) . . ?
C14 N4 C20 127.17(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C11 111.21(12) . . ?
N2 C9 C10 110.70(12) . . ?
C11 C9 C10 112.84(13) . . ?
N2 C9 H9 107.3 . . ?
C11 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N3 102.85(11) . . ?
N4 C12 Ni1 130.13(10) . . ?
N3 C12 Ni1 126.91(10) . . ?
C14 C13 N3 106.48(12) . . ?
C14 C13 C18 128.01(14) . . ?
N3 C13 C18 125.32(13) . . ?
C13 C14 N4 106.56(12) . . ?
C13 C14 C19 127.86(14) . . ?
N4 C14 C19 125.48(13) . . ?
N3 C15 C16 112.68(12) . . ?
N3 C15 C17 111.42(11) . . ?
C16 C15 C17 113.09(12) . . ?
N3 C15 H15 106.4 . . ?
C16 C15 H15 106.4 . . ?
C17 C15 H15 106.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 113.27(11) . . ?
N4 C20 C22 110.98(11) . . ?
C21 C20 C22 112.26(12) . . ?
N4 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
C22 C20 H20 106.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Ni1 68.91(8) . . ?
C24 C23 H23A 116.8 . . ?
Ni1 C23 H23A 116.8 . . ?
C24 C23 H23B 116.8 . . ?
Ni1 C23 H23B 116.8 . . ?
H23A C23 H23B 113.8 . . ?
C23 C24 Ni1 68.44(8) . . ?
C23 C24 H24A 116.8 . . ?
Ni1 C24 H24A 116.8 . . ?
C23 C24 H24B 116.8 . . ?
Ni1 C24 H24B 116.8 . . ?
H24A C24 H24B 113.8 . . ?
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
Ni1 C1 1.9197(14) . ?
Ni1 C12 1.9267(14) . ?
Ni1 C23 1.9598(15) . ?
Ni1 C24 1.9662(14) . ?
N1 C1 1.3767(18) . ?
N1 C2 1.3979(18) . ?
N1 C4 1.4744(19) . ?
C1 N2 1.3720(18) . ?
N2 C3 1.3985(18) . ?
N2 C9 1.4716(19) . ?
C2 C3 1.346(2) . ?
C2 C7 1.498(2) . ?
N3 C12 1.3744(17) . ?
N3 C13 1.3954(18) . ?
N3 C15 1.4709(17) . ?
C3 C8 1.494(2) . ?
C4 C6 1.528(2) . ?
C4 C5 1.529(2) . ?
C4 H4 0.9800 . ?
N4 C12 1.3722(17) . ?
N4 C14 1.3977(18) . ?
N4 C20 1.4728(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.520(2) . ?
C9 C10 1.527(2) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.353(2) . ?
C13 C18 1.495(2) . ?
C14 C19 1.495(2) . ?
C15 C16 1.522(2) . ?
C15 C17 1.5224(19) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.524(2) . ?
C20 C22 1.5276(19) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.428(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
