#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:40 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180196 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/92/7109268.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_7109268
loop_
_publ_author_name
'Yanxia Zhao'
'Yanyan Liu'
'Yibo Lei'
'Biao Wu'
'Xiao-Juan Yang'
_publ_section_title
;
 Activation of alkynes by an alpha-diimine-stabilized Al-Al-bonded
 compound: insertion into the Al-Al bond or cycloaddition to AlN2C2 rings
;
_journal_name_full               Chem.Commun.
_journal_page_first              4546
_journal_paper_doi               10.1039/c3cc41756e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C78 H106 Al2 N4 O2'
_chemical_formula_weight         1185.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.312(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.941(5)
_cell_length_b                   20.210(8)
_cell_length_c                   14.884(6)
_cell_measurement_temperature    153(2)
_cell_volume                     3480(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_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  0.0902
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16820
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.0603
_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)+(0.0000P)²+6.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                2562
_reflns_number_total             5879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41756e.txt
_cod_data_source_block           2
_cod_original_cell_volume        3481(2)
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7109268
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.50242(12) 0.43691(7) 0.64550(9) 0.0374(4) Uani 1 1 d .
O1 O 0.6439(3) 0.39018(16) 0.6449(2) 0.0518(9) Uani 1 1 d .
N1 N 0.4119(3) 0.36972(18) 0.6725(2) 0.0425(10) Uani 1 1 d .
N2 N 0.5290(3) 0.46924(18) 0.7651(2) 0.0399(10) Uani 1 1 d .
C1 C 0.4342(4) 0.3674(2) 0.7721(3) 0.0454(13) Uani 1 1 d .
C2 C 0.4929(4) 0.4181(2) 0.8186(3) 0.0418(12) Uani 1 1 d .
C3 C 0.4098(5) 0.3039(3) 0.8170(3) 0.0663(16) Uani 1 1 d .
H3A H 0.4764 0.2742 0.8248 0.099 Uiso 1 1 calc R
H3B H 0.3413 0.2826 0.7777 0.099 Uiso 1 1 calc R
H3C H 0.3958 0.3137 0.8778 0.099 Uiso 1 1 calc R
C4 C 0.5218(4) 0.4234(3) 0.9232(3) 0.0606(15) Uani 1 1 d .
H4A H 0.4616 0.4015 0.9467 0.091 Uiso 1 1 calc R
H4B H 0.5262 0.4702 0.9412 0.091 Uiso 1 1 calc R
H4C H 0.5964 0.4021 0.9495 0.091 Uiso 1 1 calc R
C5 C 0.3096(4) 0.3354(3) 0.6249(3) 0.0497(14) Uani 1 1 d .
C6 C 0.2008(5) 0.3521(3) 0.6397(3) 0.0593(15) Uani 1 1 d .
C7 C 0.1064(5) 0.3142(4) 0.5964(4) 0.088(2) Uani 1 1 d .
H7 H 0.0335 0.3238 0.6084 0.105 Uiso 1 1 calc R
C8 C 0.1135(6) 0.2639(4) 0.5374(4) 0.094(2) Uani 1 1 d .
H8 H 0.0464 0.2396 0.5078 0.113 Uiso 1 1 calc R
C9 C 0.2181(6) 0.2487(3) 0.5213(4) 0.083(2) Uani 1 1 d .
H9 H 0.2225 0.2140 0.4793 0.100 Uiso 1 1 calc R
C10 C 0.3183(5) 0.2825(3) 0.5643(3) 0.0596(15) Uani 1 1 d .
C11 C 0.1816(5) 0.4094(3) 0.6990(4) 0.0778(19) Uani 1 1 d .
H11 H 0.2549 0.4356 0.7161 0.093 Uiso 1 1 calc R
C12 C 0.0859(5) 0.4555(3) 0.6478(4) 0.102(2) Uani 1 1 d .
H12A H 0.1062 0.4733 0.5926 0.153 Uiso 1 1 calc R
H12B H 0.0768 0.4920 0.6888 0.153 Uiso 1 1 calc R
H12C H 0.0132 0.4308 0.6291 0.153 Uiso 1 1 calc R
C13 C 0.1544(6) 0.3855(4) 0.7894(4) 0.123(3) Uani 1 1 d .
H13A H 0.0867 0.3564 0.7746 0.185 Uiso 1 1 calc R
H13B H 0.1383 0.4237 0.8248 0.185 Uiso 1 1 calc R
H13C H 0.2209 0.3611 0.8264 0.185 Uiso 1 1 calc R
C14 C 0.4339(6) 0.2588(3) 0.5527(4) 0.0721(17) Uani 1 1 d .
H14 H 0.4893 0.2965 0.5695 0.087 Uiso 1 1 calc R
C15 C 0.4796(6) 0.2025(3) 0.6202(4) 0.108(2) Uani 1 1 d .
H15A H 0.4859 0.2177 0.6838 0.162 Uiso 1 1 calc R
H15B H 0.5560 0.1889 0.6136 0.162 Uiso 1 1 calc R
H15C H 0.4264 0.1649 0.6066 0.162 Uiso 1 1 calc R
C16 C 0.4348(6) 0.2369(3) 0.4531(4) 0.102(2) Uani 1 1 d .
H16A H 0.3865 0.1975 0.4363 0.153 Uiso 1 1 calc R
H16B H 0.5142 0.2267 0.4505 0.153 Uiso 1 1 calc R
H16C H 0.4043 0.2727 0.4096 0.153 Uiso 1 1 calc R
C17 C 0.5693(4) 0.5302(2) 0.8115(3) 0.0442(12) Uani 1 1 d .
C18 C 0.6818(5) 0.5348(3) 0.8673(3) 0.0522(14) Uani 1 1 d .
C19 C 0.7175(6) 0.5936(3) 0.9138(4) 0.0710(18) Uani 1 1 d .
H19 H 0.7938 0.5972 0.9520 0.085 Uiso 1 1 calc R
C20 C 0.6441(7) 0.6465(3) 0.9053(4) 0.078(2) Uani 1 1 d .
H20 H 0.6694 0.6863 0.9382 0.093 Uiso 1 1 calc R
C21 C 0.5346(6) 0.6424(3) 0.8500(4) 0.0749(18) Uani 1 1 d .
H21 H 0.4852 0.6798 0.8436 0.090 Uiso 1 1 calc R
C22 C 0.4942(5) 0.5845(3) 0.8027(3) 0.0568(15) Uani 1 1 d .
C23 C 0.7670(4) 0.4783(3) 0.8791(3) 0.0584(15) Uani 1 1 d .
H23 H 0.7218 0.4369 0.8598 0.070 Uiso 1 1 calc R
C24 C 0.8505(5) 0.4863(3) 0.8164(4) 0.085(2) Uani 1 1 d .
H24A H 0.8064 0.4887 0.7515 0.128 Uiso 1 1 calc R
H24B H 0.9031 0.4484 0.8247 0.128 Uiso 1 1 calc R
H24C H 0.8953 0.5271 0.8329 0.128 Uiso 1 1 calc R
C25 C 0.8363(5) 0.4689(3) 0.9803(4) 0.091(2) Uani 1 1 d .
H25A H 0.8867 0.5073 0.9998 0.137 Uiso 1 1 calc R
H25B H 0.8836 0.4288 0.9850 0.137 Uiso 1 1 calc R
H25C H 0.7829 0.4646 1.0204 0.137 Uiso 1 1 calc R
C26 C 0.3698(5) 0.5806(3) 0.7491(4) 0.0721(18) Uani 1 1 d .
H26 H 0.3615 0.5419 0.7061 0.087 Uiso 1 1 calc R
C27 C 0.2946(5) 0.5683(3) 0.8149(4) 0.099(2) Uani 1 1 d .
H27A H 0.3198 0.5277 0.8502 0.149 Uiso 1 1 calc R
H27B H 0.2140 0.5635 0.7797 0.149 Uiso 1 1 calc R
H27C H 0.3010 0.6057 0.8578 0.149 Uiso 1 1 calc R
C28 C 0.3261(6) 0.6422(4) 0.6911(5) 0.128(3) Uani 1 1 d .
H28A H 0.3187 0.6789 0.7323 0.192 Uiso 1 1 calc R
H28B H 0.2506 0.6328 0.6492 0.192 Uiso 1 1 calc R
H28C H 0.3811 0.6543 0.6547 0.192 Uiso 1 1 calc R
C29 C 0.6902(5) 0.3391(3) 0.7142(3) 0.0627(15) Uani 1 1 d .
H29A H 0.6297 0.3065 0.7179 0.075 Uiso 1 1 calc R
H29B H 0.7203 0.3592 0.7762 0.075 Uiso 1 1 calc R
C30 C 0.7859(6) 0.3069(3) 0.6809(4) 0.101(2) Uani 1 1 d .
H30A H 0.8619 0.3247 0.7146 0.121 Uiso 1 1 calc R
H30B H 0.7857 0.2584 0.6906 0.121 Uiso 1 1 calc R
C31 C 0.7626(6) 0.3225(3) 0.5814(4) 0.092(2) Uani 1 1 d .
H31A H 0.8358 0.3265 0.5619 0.110 Uiso 1 1 calc R
H31B H 0.7150 0.2874 0.5440 0.110 Uiso 1 1 calc R
C32 C 0.7013(5) 0.3846(3) 0.5694(4) 0.085(2) Uani 1 1 d .
H32A H 0.6436 0.3855 0.5088 0.102 Uiso 1 1 calc R
H32B H 0.7558 0.4218 0.5715 0.102 Uiso 1 1 calc R
C33 C 0.4682(4) 0.4784(2) 0.5187(3) 0.0376(12) Uani 1 1 d .
C34 C 0.3636(4) 0.4473(2) 0.4563(3) 0.0410(12) Uani 1 1 d .
C35 C 0.2560(4) 0.4508(2) 0.4760(3) 0.0531(14) Uani 1 1 d .
H35 H 0.2482 0.4755 0.5285 0.064 Uiso 1 1 calc R
C36 C 0.1601(5) 0.4197(3) 0.4217(4) 0.0746(18) Uani 1 1 d .
H36 H 0.0873 0.4235 0.4362 0.089 Uiso 1 1 calc R
C37 C 0.1709(6) 0.3833(3) 0.3466(4) 0.089(2) Uani 1 1 d .
H37 H 0.1057 0.3609 0.3096 0.106 Uiso 1 1 calc R
C38 C 0.2756(6) 0.3791(3) 0.3248(4) 0.080(2) Uani 1 1 d .
H38 H 0.2822 0.3543 0.2722 0.097 Uiso 1 1 calc R
C39 C 0.3723(5) 0.4108(2) 0.3789(3) 0.0568(15) Uani 1 1 d .
H39 H 0.4445 0.4076 0.3631 0.068 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'
O O 0.0106 0.0060 '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'
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
N1 Al1 N2 91.18(17) .
N1 Al1 O1 101.62(17) .
N2 Al1 O1 103.54(16) .
N1 Al1 C33 121.21(18) .
N2 Al1 C33 134.62(18) .
O1 Al1 C33 100.03(16) .
C32 O1 C29 108.7(4) .
C32 O1 Al1 128.1(3) .
C29 O1 Al1 121.2(3) .
C5 N1 C1 114.3(4) .
C5 N1 Al1 136.5(3) .
C1 N1 Al1 106.2(3) .
C2 N2 C17 117.6(3) .
C2 N2 Al1 106.0(3) .
C17 N2 Al1 136.3(3) .
C2 C1 N1 116.7(4) .
C2 C1 C3 123.9(4) .
N1 C1 C3 118.5(4) .
C1 C2 N2 117.2(4) .
C1 C2 C4 123.1(4) .
N2 C2 C4 119.7(4) .
C1 C3 H3A 109.5 .
C1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C2 C4 H4A 109.5 .
C2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C6 C5 C10 119.6(5) .
C6 C5 N1 120.9(5) .
C10 C5 N1 119.5(5) .
C7 C6 C5 118.1(6) .
C7 C6 C11 118.3(6) .
C5 C6 C11 123.6(5) .
C8 C7 C6 122.7(7) .
C8 C7 H7 118.6 .
C6 C7 H7 118.6 .
C7 C8 C9 119.2(6) .
C7 C8 H8 120.4 .
C9 C8 H8 120.4 .
C8 C9 C10 122.0(6) .
C8 C9 H9 119.0 .
C10 C9 H9 119.0 .
C9 C10 C5 118.2(6) .
C9 C10 C14 119.9(6) .
C5 C10 C14 121.7(5) .
C6 C11 C12 112.3(5) .
C6 C11 C13 111.4(5) .
C12 C11 C13 109.6(5) .
C6 C11 H11 107.8 .
C12 C11 H11 107.8 .
C13 C11 H11 107.8 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C10 C14 C15 110.4(5) .
C10 C14 C16 115.0(5) .
C15 C14 C16 109.4(5) .
C10 C14 H14 107.2 .
C15 C14 H14 107.2 .
C16 C14 H14 107.2 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C18 C17 C22 120.2(5) .
C18 C17 N2 120.1(5) .
C22 C17 N2 119.7(5) .
C19 C18 C17 119.0(5) .
C19 C18 C23 118.3(5) .
C17 C18 C23 122.7(5) .
C20 C19 C18 120.8(6) .
C20 C19 H19 119.6 .
C18 C19 H19 119.6 .
C21 C20 C19 120.3(6) .
C21 C20 H20 119.9 .
C19 C20 H20 119.9 .
C20 C21 C22 121.3(6) .
C20 C21 H21 119.4 .
C22 C21 H21 119.4 .
C21 C22 C17 118.5(6) .
C21 C22 C26 119.1(6) .
C17 C22 C26 122.3(5) .
C18 C23 C24 111.7(4) .
C18 C23 C25 113.1(4) .
C24 C23 C25 109.6(4) .
C18 C23 H23 107.4 .
C24 C23 H23 107.4 .
C25 C23 H23 107.4 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C27 C26 C22 109.5(5) .
C27 C26 C28 109.1(5) .
C22 C26 C28 114.2(6) .
C27 C26 H26 107.9 .
C22 C26 H26 107.9 .
C28 C26 H26 107.9 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
O1 C29 C30 105.0(4) .
O1 C29 H29A 110.7 .
C30 C29 H29A 110.7 .
O1 C29 H29B 110.7 .
C30 C29 H29B 110.7 .
H29A C29 H29B 108.8 .
C31 C30 C29 105.6(5) .
C31 C30 H30A 110.6 .
C29 C30 H30A 110.6 .
C31 C30 H30B 110.6 .
C29 C30 H30B 110.6 .
H30A C30 H30B 108.7 .
C32 C31 C30 106.0(5) .
C32 C31 H31A 110.5 .
C30 C31 H31A 110.5 .
C32 C31 H31B 110.5 .
C30 C31 H31B 110.5 .
H31A C31 H31B 108.7 .
C31 C32 O1 107.1(4) .
C31 C32 H32A 110.3 .
O1 C32 H32A 110.3 .
C31 C32 H32B 110.3 .
O1 C32 H32B 110.3 .
H32A C32 H32B 108.6 .
C33 C33 C34 118.7(5) 3_666
C33 C33 Al1 130.2(5) 3_666
C34 C33 Al1 110.5(3) .
C35 C34 C39 117.7(4) .
C35 C34 C33 121.4(4) .
C39 C34 C33 120.9(4) .
C36 C35 C34 122.0(5) .
C36 C35 H35 119.0 .
C34 C35 H35 119.0 .
C37 C36 C35 119.4(6) .
C37 C36 H36 120.3 .
C35 C36 H36 120.3 .
C38 C37 C36 120.1(6) .
C38 C37 H37 120.0 .
C36 C37 H37 120.0 .
C37 C38 C39 120.8(6) .
C37 C38 H38 119.6 .
C39 C38 H38 119.6 .
C38 C39 C34 120.1(5) .
C38 C39 H39 120.0 .
C34 C39 H39 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.841(4) .
Al1 N2 1.849(4) .
Al1 O1 1.937(3) .
Al1 C33 2.013(4) .
O1 C32 1.459(5) .
O1 C29 1.467(5) .
N1 C5 1.430(5) .
N1 C1 1.440(5) .
N2 C2 1.435(5) .
N2 C17 1.437(6) .
C1 C2 1.334(6) .
C1 C3 1.508(6) .
C2 C4 1.513(6) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.411(7) .
C5 C10 1.420(7) .
C6 C7 1.383(7) .
C6 C11 1.508(7) .
C7 C8 1.360(8) .
C7 H7 0.9500 .
C8 C9 1.364(8) .
C8 H8 0.9500 .
C9 C10 1.390(7) .
C9 H9 0.9500 .
C10 C14 1.511(7) .
C11 C12 1.524(7) .
C11 C13 1.539(7) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.526(7) .
C14 C16 1.549(7) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.396(6) .
C17 C22 1.402(7) .
C18 C19 1.388(7) .
C18 C23 1.510(7) .
C19 C20 1.369(8) .
C19 H19 0.9500 .
C20 C21 1.364(8) .
C20 H20 0.9500 .
C21 C22 1.389(7) .
C21 H21 0.9500 .
C22 C26 1.504(7) .
C23 C24 1.533(7) .
C23 C25 1.540(7) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.504(7) .
C26 C28 1.531(8) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.502(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.473(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.441(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C33 1.362(8) 3_666
C33 C34 1.498(6) .
C34 C35 1.388(6) .
C34 C39 1.393(6) .
C35 C36 1.379(7) .
C35 H35 0.9500 .
C36 C37 1.371(8) .
C36 H36 0.9500 .
C37 C38 1.369(8) .
C37 H37 0.9500 .
C38 C39 1.391(7) .
C38 H38 0.9500 .
C39 H39 0.9500 .
