#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/82/2228216.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_2228216
loop_
_publ_author_name
'Yang, Dongming'
'Pi, Chengfu'
'Ding, Yuqiang'
'Zheng, Wenjun'
_publ_section_title
;
 [N,N-Bis(2,6-diisopropylphenyl)pent-2-ene-2,4-diiminato(1{-})]bis(1,2,4-diazaphosphol-1-yl)aluminium(III)
;
_journal_coeditor_code           BQ2246
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1681
_journal_paper_doi               10.1107/S1600536810049007
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Al (C29 H41 N2) (C2 H2 N2 P)2]'
_chemical_formula_moiety         'C33 H45 Al N6 P2'
_chemical_formula_sum            'C33 H45 Al N6 P2'
_chemical_formula_weight         614.67
_chemical_name_systematic
;
[N,N-Bis(2,6-diisopropylphenyl)pent-2-ene-
2,4-diiminato(1-)]bis(1,2,4-diazaphosphol-1-yl)aluminium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.059(5)
_cell_angle_beta                 98.766(5)
_cell_angle_gamma                96.516(5)
_cell_formula_units_Z            2
_cell_length_a                   10.578(4)
_cell_length_b                   12.578(5)
_cell_length_c                   13.498(5)
_cell_measurement_reflns_used    872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.577
_cell_measurement_theta_min      3.364
_cell_volume                     1760.9(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7337
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.9401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0747
_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)+(0.1531P)²+] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2242
_reflns_number_gt                4238
_reflns_number_total             6082
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2246.cif
_cod_data_source_block           I
_cod_original_cell_volume        1760.8(11)
_cod_database_code               2228216
_cod_database_fobs_code          2228216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.22665(7) 0.79946(6) 0.78731(6) 0.0419(3) Uani d . 1 . .
P P1 -0.16571(10) 0.71060(10) 0.62146(10) 0.0880(4) Uani d . 1 . .
P P2 0.18913(13) 1.08771(11) 0.97295(11) 0.1047(5) Uani d . 1 . .
N N1 0.0608(2) 0.7524(2) 0.7248(2) 0.0574(6) Uani d . 1 . .
N N2 -0.0133(3) 0.7202(4) 0.7910(3) 0.1033(13) Uani d . 1 . .
N N3 0.2190(2) 0.9204(2) 0.86843(18) 0.0537(6) Uani d . 1 . .
N N4 0.3412(2) 0.9627(2) 0.9076(2) 0.0652(7) Uani d . 1 . .
N N5 0.3149(2) 0.70050(18) 0.86114(16) 0.0479(6) Uani d . 1 . .
N N6 0.3367(2) 0.83042(17) 0.69477(16) 0.0435(5) Uani d . 1 . .
C C1 -0.1375(5) 0.6917(5) 0.7425(4) 0.125(2) Uani d . 1 . .
H H1 -0.2025 0.6632 0.7766 0.149 Uiso calc R 1 . .
C C2 -0.0057(4) 0.7533(3) 0.6309(3) 0.0762(10) Uani d . 1 . .
H H2 0.0327 0.7753 0.5763 0.091 Uiso calc R 1 . .
C C3 0.1292(3) 0.9771(3) 0.8954(3) 0.0717(9) Uani d . 1 . .
H H3 0.0415 0.9581 0.8738 0.086 Uiso calc R 1 . .
C C4 0.3387(4) 1.0485(3) 0.9637(3) 0.0806(11) Uani d . 1 . .
H H4 0.4141 1.0871 0.9975 0.097 Uiso calc R 1 . .
C C5 0.5225(3) 0.6473(3) 0.9408(3) 0.0738(10) Uani d . 1 . .
H H5A 0.5084 0.6655 1.0076 0.111 Uiso calc R 1 . .
H H5B 0.6123 0.6638 0.9364 0.111 Uiso calc R 1 . .
H H5C 0.4967 0.5722 0.9253 0.111 Uiso calc R 1 . .
C C6 0.4445(3) 0.7107(2) 0.8674(2) 0.0504(7) Uani d . 1 . .
C C7 0.5112(3) 0.7783(2) 0.8092(2) 0.0525(7) Uani d . 1 . .
H H7 0.6000 0.7900 0.8291 0.063 Uiso calc R 1 . .
C C8 0.4642(3) 0.8307(2) 0.7260(2) 0.0493(7) Uani d . 1 . .
C C9 0.5580(3) 0.8893(3) 0.6683(3) 0.0737(10) Uani d . 1 . .
H H9A 0.5349 0.8682 0.5983 0.111 Uiso calc R 1 . .
H H9B 0.6432 0.8721 0.6920 0.111 Uiso calc R 1 . .
H H9C 0.5562 0.9651 0.6778 0.111 Uiso calc R 1 . .
C C10 0.2540(3) 0.6173(3) 0.9171(2) 0.0582(8) Uani d . 1 . .
C C11 0.2390(3) 0.6407(3) 1.0157(3) 0.0725(10) Uani d . 1 . .
C C12 0.1862(4) 0.5554(5) 1.0671(4) 0.0997(16) Uani d . 1 . .
H H12 0.1770 0.5676 1.1339 0.120 Uiso calc R 1 . .
C C13 0.1485(5) 0.4568(5) 1.0230(5) 0.1080(17) Uani d . 1 . .
H H13 0.1132 0.4027 1.0593 0.130 Uiso calc R 1 . .
C C14 0.1618(4) 0.4355(4) 0.9258(4) 0.0977(14) Uani d . 1 . .
H H14 0.1370 0.3667 0.8966 0.117 Uiso calc R 1 . .
C C15 0.2122(3) 0.5161(3) 0.8695(3) 0.0715(10) Uani d . 1 . .
C C16 0.2732(4) 0.7513(4) 1.0672(3) 0.0849(12) Uani d . 1 . .
H H16 0.3084 0.7988 1.0194 0.102 Uiso calc R 1 . .
C C17 0.3773(6) 0.7541(6) 1.1615(3) 0.138(2) Uani d . 1 . .
H H17A 0.3416 0.7163 1.2133 0.207 Uiso calc R 1 . .
H H17B 0.4057 0.8272 1.1849 0.207 Uiso calc R 1 . .
H H17C 0.4491 0.7207 1.1450 0.207 Uiso calc R 1 . .
C C18 0.1544(5) 0.7959(5) 1.0947(4) 0.1133(16) Uani d . 1 . .
H H18A 0.0886 0.7905 1.0366 0.170 Uiso calc R 1 . .
H H18B 0.1766 0.8697 1.1178 0.170 Uiso calc R 1 . .
H H18C 0.1231 0.7555 1.1468 0.170 Uiso calc R 1 . .
C C19 0.2203(4) 0.4905(3) 0.7606(3) 0.0836(11) Uani d . 1 . .
H H19 0.2347 0.5587 0.7289 0.100 Uiso calc R 1 . .
C C20 0.0958(6) 0.4301(5) 0.7050(5) 0.142(2) Uani d . 1 . .
H H20A 0.0760 0.3648 0.7371 0.213 Uiso calc R 1 . .
H H20B 0.1056 0.4137 0.6368 0.213 Uiso calc R 1 . .
H H20C 0.0271 0.4737 0.7059 0.213 Uiso calc R 1 . .
C C21 0.3319(6) 0.4291(5) 0.7488(5) 0.149(2) Uani d . 1 . .
H H21A 0.4112 0.4722 0.7761 0.224 Uiso calc R 1 . .
H H21B 0.3313 0.4118 0.6789 0.224 Uiso calc R 1 . .
H H21C 0.3242 0.3642 0.7839 0.224 Uiso calc R 1 . .
C C22 0.2938(3) 0.8573(2) 0.5916(2) 0.0476(6) Uani d . 1 . .
C C23 0.2616(3) 0.9594(2) 0.5707(2) 0.0548(7) Uani d . 1 . .
C C24 0.2151(4) 0.9782(3) 0.4717(3) 0.0702(9) Uani d . 1 . .
H H24 0.1928 1.0458 0.4561 0.084 Uiso calc R 1 . .
C C25 0.2012(4) 0.8998(4) 0.3964(3) 0.0782(10) Uani d . 1 . .
H H25 0.1699 0.9140 0.3306 0.094 Uiso calc R 1 . .
C C26 0.2336(4) 0.8011(3) 0.4187(3) 0.0776(10) Uani d . 1 . .
H H26 0.2243 0.7484 0.3672 0.093 Uiso calc R 1 . .
C C27 0.2802(3) 0.7761(3) 0.5160(2) 0.0613(8) Uani d . 1 . .
C C28 0.2762(4) 1.0491(3) 0.6497(3) 0.0691(9) Uani d . 1 . .
H H28 0.3124 1.0225 0.7140 0.083 Uiso calc R 1 . .
C C29 0.3710(4) 1.1436(3) 0.6248(3) 0.0898(12) Uani d . 1 . .
H H29A 0.4510 1.1183 0.6161 0.135 Uiso calc R 1 . .
H H29B 0.3860 1.1975 0.6789 0.135 Uiso calc R 1 . .
H H29C 0.3348 1.1737 0.5641 0.135 Uiso calc R 1 . .
C C30 0.1480(5) 1.0861(4) 0.6605(3) 0.0971(14) Uani d . 1 . .
H H30A 0.1175 1.1232 0.6023 0.146 Uiso calc R 1 . .
H H30B 0.1579 1.1336 0.7193 0.146 Uiso calc R 1 . .
H H30C 0.0869 1.0252 0.6669 0.146 Uiso calc R 1 . .
C C31 0.3132(4) 0.6642(3) 0.5355(3) 0.0788(10) Uani d . 1 . .
H H31 0.3299 0.6582 0.6084 0.095 Uiso calc R 1 . .
C C32 0.2037(7) 0.5800(4) 0.4934(5) 0.143(2) Uani d . 1 . .
H H32A 0.1274 0.5943 0.5193 0.214 Uiso calc R 1 . .
H H32B 0.2253 0.5107 0.5125 0.214 Uiso calc R 1 . .
H H32C 0.1885 0.5813 0.4215 0.214 Uiso calc R 1 . .
C C33 0.4358(7) 0.6444(5) 0.4945(6) 0.163(3) Uani d . 1 . .
H H33A 0.4168 0.6331 0.4228 0.244 Uiso calc R 1 . .
H H33B 0.4681 0.5822 0.5232 0.244 Uiso calc R 1 . .
H H33C 0.4996 0.7056 0.5117 0.244 Uiso calc R 1 . .
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
N1 Al1 N6 . . 111.60(12) ?
N1 Al1 N3 . . 107.50(11) ?
N6 Al1 N3 . . 110.79(11) ?
N1 Al1 N5 . . 116.84(12) ?
N6 Al1 N5 . . 99.77(10) ?
N3 Al1 N5 . . 110.22(11) ?
C1 P1 C2 . . 86.8(2) ?
C3 P2 C4 . . 85.27(17) ?
N2 N1 C2 . . 112.7(3) ?
N2 N1 Al1 . . 110.9(2) ?
C2 N1 Al1 . . 135.9(3) ?
N1 N2 C1 . . 109.3(3) ?
C3 N3 N4 . . 113.3(3) ?
C3 N3 Al1 . . 138.0(2) ?
N4 N3 Al1 . . 108.65(18) ?
C4 N4 N3 . . 109.9(3) ?
C6 N5 C10 . . 118.2(2) ?
C6 N5 Al1 . . 117.43(19) ?
C10 N5 Al1 . . 124.27(18) ?
C8 N6 C22 . . 118.4(2) ?
C8 N6 Al1 . . 117.63(18) ?
C22 N6 Al1 . . 123.90(17) ?
N2 C1 P1 . . 116.9(3) ?
N2 C1 H1 . . 121.6 ?
P1 C1 H1 . . 121.6 ?
N1 C2 P1 . . 114.1(3) ?
N1 C2 H2 . . 122.9 ?
P1 C2 H2 . . 122.9 ?
N3 C3 P2 . . 114.3(3) ?
N3 C3 H3 . . 122.8 ?
P2 C3 H3 . . 122.8 ?
N4 C4 P2 . . 117.2(3) ?
N4 C4 H4 . . 121.4 ?
P2 C4 H4 . . 121.4 ?
C6 C5 H5A . . 109.5 ?
C6 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C6 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N5 C6 C7 . . 123.2(3) ?
N5 C6 C5 . . 119.6(3) ?
C7 C6 C5 . . 117.2(3) ?
C8 C7 C6 . . 129.0(3) ?
C8 C7 H7 . . 115.5 ?
C6 C7 H7 . . 115.5 ?
N6 C8 C7 . . 122.1(3) ?
N6 C8 C9 . . 119.2(3) ?
C7 C8 C9 . . 118.8(3) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C15 . . 121.9(3) ?
C11 C10 N5 . . 119.3(3) ?
C15 C10 N5 . . 118.8(3) ?
C10 C11 C12 . . 116.5(4) ?
C10 C11 C16 . . 123.5(3) ?
C12 C11 C16 . . 120.1(4) ?
C13 C12 C11 . . 122.2(5) ?
C13 C12 H12 . . 118.9 ?
C11 C12 H12 . . 118.9 ?
C12 C13 C14 . . 120.7(4) ?
C12 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
C13 C14 C15 . . 120.5(5) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C14 C15 C10 . . 118.2(4) ?
C14 C15 C19 . . 118.9(4) ?
C10 C15 C19 . . 122.9(3) ?
C11 C16 C18 . . 111.3(4) ?
C11 C16 C17 . . 112.8(4) ?
C18 C16 C17 . . 109.8(4) ?
C11 C16 H16 . . 107.6 ?
C18 C16 H16 . . 107.6 ?
C17 C16 H16 . . 107.6 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C21 C19 C15 . . 112.2(4) ?
C21 C19 C20 . . 110.1(4) ?
C15 C19 C20 . . 112.1(4) ?
C21 C19 H19 . . 107.4 ?
C15 C19 H19 . . 107.4 ?
C20 C19 H19 . . 107.4 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C27 . . 121.4(3) ?
C23 C22 N6 . . 120.7(2) ?
C27 C22 N6 . . 117.8(3) ?
C24 C23 C22 . . 117.8(3) ?
C24 C23 C28 . . 119.2(3) ?
C22 C23 C28 . . 123.0(3) ?
C25 C24 C23 . . 121.7(3) ?
C25 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C26 C25 C24 . . 119.4(3) ?
C26 C25 H25 . . 120.3 ?
C24 C25 H25 . . 120.3 ?
C25 C26 C27 . . 122.3(3) ?
C25 C26 H26 . . 118.9 ?
C27 C26 H26 . . 118.9 ?
C26 C27 C22 . . 117.5(3) ?
C26 C27 C31 . . 119.4(3) ?
C22 C27 C31 . . 123.2(3) ?
C23 C28 C30 . . 111.5(3) ?
C23 C28 C29 . . 110.2(3) ?
C30 C28 C29 . . 110.5(3) ?
C23 C28 H28 . . 108.2 ?
C30 C28 H28 . . 108.2 ?
C29 C28 H28 . . 108.2 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C27 . . 112.0(4) ?
C32 C31 C33 . . 110.7(5) ?
C27 C31 C33 . . 111.0(4) ?
C32 C31 H31 . . 107.6 ?
C27 C31 H31 . . 107.6 ?
C33 C31 H31 . . 107.6 ?
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 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
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
Al1 N1 . 1.848(3) ?
Al1 N6 . 1.855(2) ?
Al1 N3 . 1.858(3) ?
Al1 N5 . 1.867(2) ?
P1 C1 . 1.646(6) ?
P1 C2 . 1.700(4) ?
P2 C3 . 1.711(4) ?
P2 C4 . 1.731(4) ?
N1 N2 . 1.320(4) ?
N1 C2 . 1.354(4) ?
N2 C1 . 1.378(6) ?
N3 C3 . 1.336(4) ?
N3 N4 . 1.360(4) ?
N4 C4 . 1.301(4) ?
N5 C6 . 1.352(4) ?
N5 C10 . 1.460(4) ?
N6 C8 . 1.350(4) ?
N6 C22 . 1.461(3) ?
C1 H1 . 0.9300 ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.502(4) ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C6 C7 . 1.384(4) ?
C7 C8 . 1.379(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.498(4) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 C11 . 1.389(5) ?
C10 C15 . 1.398(5) ?
C11 C12 . 1.407(6) ?
C11 C16 . 1.513(6) ?
C12 C13 . 1.347(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.361(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.395(5) ?
C14 H14 . 0.9300 ?
C15 C19 . 1.511(6) ?
C16 C18 . 1.523(6) ?
C16 C17 . 1.548(6) ?
C16 H16 . 0.9800 ?
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 C21 . 1.506(7) ?
C19 C20 . 1.518(7) ?
C19 H19 . 0.9800 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.393(4) ?
C22 C27 . 1.397(4) ?
C23 C24 . 1.390(4) ?
C23 C28 . 1.503(4) ?
C24 C25 . 1.370(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.356(5) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.391(5) ?
C26 H26 . 0.9300 ?
C27 C31 . 1.511(5) ?
C28 C30 . 1.509(6) ?
C28 C29 . 1.546(6) ?
C28 H28 . 0.9800 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 C32 . 1.504(7) ?
C31 C33 . 1.527(7) ?
C31 H31 . 0.9800 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
