#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:51:43 +0100 (vie 25 de mar de 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006387.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_7006387
loop_
_publ_author_name
'Ullrich, Matthias'
'Mitzel, Norbert W.'
'Bergander, Klaus'
'Fröhlich, Roland'
_publ_section_title
;
 Organoaluminium complexes with sterically demanding oximato ligands:
 does a bulky and rigid ligand backbone change the aggregation motif?
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              714
_journal_page_last               721
_journal_paper_doi               10.1039/b509511e
_journal_year                    2006
_chemical_formula_sum            'C36 H66 Al3 N3 O3'
_chemical_formula_weight         669.86
_chemical_melting_point          130
_chemical_name_common
;
tris-((mu2-(1R,4R)-1,7,7-trimethylbicyclo(2.2.1)heptane-2-one
oximato-O)dimethylaluminium)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.182(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7886(13)
_cell_length_b                   20.1732(19)
_cell_length_c                   14.6935(14)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1
_cell_volume                     4055.1(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 2000)'
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2000)'
_computing_molecular_graphics    'SHELXTL 5.01'
_computing_publication_material  'SHELXTL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 80
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi 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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47369
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         23078
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0728P)²+0.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                16562
_reflns_number_total             23078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509511e.txt
_cod_data_source_block           mat2_NEW
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7006387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Al1A Al 0.32022(8) 0.36908(6) 0.58043(7) 0.0280(2) Uani 1 1 d . A 1
Al2A Al 0.18368(7) 0.30467(5) 0.40011(6) 0.0215(2) Uani 1 1 d . A 1
Al3A Al 0.23194(7) 0.46544(5) 0.40734(7) 0.0234(2) Uani 1 1 d . A 1
N1A N 0.1190(2) 0.33562(14) 0.56725(18) 0.0257(6) Uani 1 1 d . A 1
N2A N 0.30873(19) 0.36808(14) 0.29426(17) 0.0238(6) Uani 1 1 d . A 1
N3A N 0.3917(2) 0.48774(14) 0.5496(2) 0.0308(7) Uani 1 1 d . A 1
O1A O 0.20965(16) 0.32587(11) 0.52399(14) 0.0246(5) Uani 1 1 d . A 1
O2A O 0.23520(16) 0.38152(11) 0.35730(14) 0.0220(5) Uani 1 1 d . A 1
O3A O 0.30000(15) 0.44964(10) 0.52143(14) 0.0234(5) Uani 1 1 d . A 1
C1A C 0.4315(3) 0.3254(2) 0.5372(3) 0.0498(11) Uani 1 1 d . A 1
H1AB H 0.4227 0.3245 0.4699 0.075 Uiso 1 1 calc R A 1
H1AC H 0.4366 0.2799 0.5607 0.075 Uiso 1 1 calc R A 1
H1AD H 0.4915 0.3497 0.5591 0.075 Uiso 1 1 calc R A 1
C2A C 0.3098(4) 0.3817(2) 0.7097(2) 0.0518(12) Uani 1 1 d . A 1
H2AB H 0.2487 0.4048 0.7166 0.078 Uiso 1 1 calc R A 1
H2AC H 0.3653 0.4082 0.7377 0.078 Uiso 1 1 calc R A 1
H2AD H 0.3103 0.3384 0.7402 0.078 Uiso 1 1 calc R A 1
C3A C 0.1044(2) 0.28648(15) 0.6162(2) 0.0214(6) Uani 1 1 d . A 1
C4A C 0.1626(3) 0.22293(16) 0.6382(2) 0.0308(8) Uani 1 1 d . A 1
H4AA H 0.2290 0.2324 0.6694 0.037 Uiso 1 1 calc R A 1
H4AB H 0.1676 0.1965 0.5823 0.037 Uiso 1 1 calc R A 1
C5A C 0.0998(3) 0.18796(16) 0.7023(2) 0.0329(8) Uani 1 1 d . A 1
H5AA H 0.1112 0.1391 0.7083 0.039 Uiso 1 1 calc R A 1
C6A C 0.1139(3) 0.22605(18) 0.7935(2) 0.0383(9) Uani 1 1 d . A 1
H6AA H 0.1840 0.2345 0.8137 0.046 Uiso 1 1 calc R A 1
H6AB H 0.0857 0.2014 0.8422 0.046 Uiso 1 1 calc R A 1
C7A C 0.0578(3) 0.29176(18) 0.7699(2) 0.0358(8) Uani 1 1 d . A 1
H7AA H 0.1024 0.3303 0.7783 0.043 Uiso 1 1 calc R A 1
H7AB H 0.0047 0.2977 0.8087 0.043 Uiso 1 1 calc R A 1
C8A C 0.0156(2) 0.28331(17) 0.6671(2) 0.0302(8) Uani 1 1 d . A 1
C9A C -0.0053(3) 0.20743(18) 0.6617(3) 0.0367(8) Uani 1 1 d . A 1
C10A C -0.0344(3) 0.1831(2) 0.5640(3) 0.0508(11) Uani 1 1 d . A 1
H10A H -0.0467 0.1353 0.5646 0.076 Uiso 1 1 calc R A 1
H10B H 0.0186 0.1923 0.5271 0.076 Uiso 1 1 calc R A 1
H10C H -0.0938 0.2061 0.5373 0.076 Uiso 1 1 calc R A 1
C11A C -0.0838(3) 0.1841(2) 0.7204(3) 0.0632(13) Uani 1 1 d . A 1
H11A H -0.0931 0.1361 0.7131 0.095 Uiso 1 1 calc R A 1
H11B H -0.1455 0.2069 0.7004 0.095 Uiso 1 1 calc R A 1
H11C H -0.0626 0.1944 0.7850 0.095 Uiso 1 1 calc R A 1
C12A C -0.0661(3) 0.3308(2) 0.6333(3) 0.0419(9) Uani 1 1 d . A 1
H12A H -0.0879 0.3222 0.5683 0.063 Uiso 1 1 calc R A 1
H12B H -0.0422 0.3765 0.6407 0.063 Uiso 1 1 calc R A 1
H12C H -0.1209 0.3244 0.6689 0.063 Uiso 1 1 calc R A 1
C13A C 0.0440(2) 0.30285(19) 0.3593(2) 0.0314(8) Uani 1 1 d . A 1
H13A H 0.0147 0.3449 0.3749 0.047 Uiso 1 1 calc R A 1
H13B H 0.0139 0.2664 0.3897 0.047 Uiso 1 1 calc R A 1
H13C H 0.0331 0.2964 0.2927 0.047 Uiso 1 1 calc R A 1
C14A C 0.2624(3) 0.22724(18) 0.3778(3) 0.0360(9) Uani 1 1 d . A 1
H14A H 0.3308 0.2355 0.4019 0.054 Uiso 1 1 calc R A 1
H14B H 0.2574 0.2188 0.3117 0.054 Uiso 1 1 calc R A 1
H14C H 0.2385 0.1885 0.4086 0.054 Uiso 1 1 calc R A 1
C15A C 0.2733(2) 0.38145(16) 0.2126(2) 0.0222(7) Uani 1 1 d . A 1
C16A C 0.1738(2) 0.40723(19) 0.1752(2) 0.0330(8) Uani 1 1 d . A 1
H16A H 0.1610 0.4511 0.2013 0.040 Uiso 1 1 calc R A 1
H16B H 0.1215 0.3760 0.1872 0.040 Uiso 1 1 calc R A 1
C17A C 0.1829(3) 0.4120(2) 0.0725(2) 0.0418(9) Uani 1 1 d . A 1
H17A H 0.1190 0.4134 0.0320 0.050 Uiso 1 1 calc R A 1
C18A C 0.2511(3) 0.4695(2) 0.0589(3) 0.0533(12) Uani 1 1 d . A 1
H18A H 0.2320 0.5100 0.0903 0.064 Uiso 1 1 calc R A 1
H18B H 0.2519 0.4793 -0.0071 0.064 Uiso 1 1 calc R A 1
C19A C 0.3524(3) 0.4430(2) 0.1036(3) 0.0464(10) Uani 1 1 d . A 1
H19A H 0.4005 0.4433 0.0590 0.056 Uiso 1 1 calc R A 1
H19B H 0.3780 0.4703 0.1574 0.056 Uiso 1 1 calc R A 1
C20A C 0.3312(3) 0.37233(19) 0.1326(2) 0.0338(8) Uani 1 1 d . A 1
C21A C 0.2464(3) 0.3514(2) 0.0574(2) 0.0402(9) Uani 1 1 d . A 1
C22A C 0.2780(4) 0.3472(3) -0.0391(3) 0.0733(16) Uani 1 1 d . A 1
H22A H 0.2234 0.3603 -0.0847 0.110 Uiso 1 1 calc R A 1
H22B H 0.2974 0.3016 -0.0511 0.110 Uiso 1 1 calc RD A 1
H22C H 0.3335 0.3770 -0.0430 0.110 Uiso 1 1 calc R A 1
C23A C 0.2014(4) 0.2844(2) 0.0761(3) 0.0593(13) Uani 1 1 d . A 1
H23A H 0.1489 0.2742 0.0268 0.089 Uiso 1 1 calc R A 1
H23B H 0.1746 0.2861 0.1348 0.089 Uiso 1 1 calc R A 1
H23C H 0.2517 0.2499 0.0787 0.089 Uiso 1 1 calc R A 1
C24A C 0.4196(3) 0.3273(3) 0.1507(3) 0.0550(12) Uani 1 1 d . A 1
H24A H 0.4663 0.3464 0.1994 0.082 Uiso 1 1 calc R A 1
H24B H 0.4508 0.3229 0.0946 0.082 Uiso 1 1 calc R A 1
H24C H 0.3989 0.2835 0.1698 0.082 Uiso 1 1 calc R A 1
C25A C 0.0969(2) 0.48094(18) 0.4265(3) 0.0353(9) Uani 1 1 d . A 1
H25A H 0.0736 0.4438 0.4611 0.053 Uiso 1 1 calc R A 1
H25B H 0.0563 0.4847 0.3671 0.053 Uiso 1 1 calc R A 1
H25C H 0.0926 0.5221 0.4612 0.053 Uiso 1 1 calc R A 1
C26A C 0.2998(3) 0.53040(17) 0.3402(2) 0.0313(8) Uani 1 1 d . A 1
H26A H 0.3668 0.5152 0.3366 0.047 Uiso 1 1 calc R A 1
H26B H 0.3016 0.5731 0.3722 0.047 Uiso 1 1 calc R A 1
H26C H 0.2653 0.5355 0.2782 0.047 Uiso 1 1 calc R A 1
C27A C 0.3718(2) 0.53915(17) 0.5937(2) 0.0252(7) Uani 1 1 d . A 1
C28A C 0.2774(3) 0.5643(2) 0.6181(4) 0.0576(13) Uani 1 1 d . A 1
H28A H 0.2446 0.5310 0.6532 0.069 Uiso 1 1 calc R A 1
H28B H 0.2329 0.5774 0.5629 0.069 Uiso 1 1 calc R A 1
C29A C 0.3111(3) 0.6248(2) 0.6776(4) 0.0613(14) Uani 1 1 d . A 1
H29A H 0.2588 0.6582 0.6843 0.074 Uiso 1 1 calc R A 1
C30A C 0.3610(5) 0.5972(3) 0.7667(4) 0.097(2) Uani 1 1 d . A 1
H30A H 0.3209 0.5620 0.7905 0.116 Uiso 1 1 calc R A 1
H30B H 0.3733 0.6325 0.8135 0.116 Uiso 1 1 calc R A 1
C31A C 0.4580(5) 0.5687(2) 0.7413(3) 0.0721(17) Uani 1 1 d . A 1
H31A H 0.4621 0.5203 0.7525 0.086 Uiso 1 1 calc R A 1
H31B H 0.5149 0.5906 0.7767 0.086 Uiso 1 1 calc R A 1
C32A C 0.4529(3) 0.58447(19) 0.6376(3) 0.0370(9) Uani 1 1 d . A 1
C33A C 0.3964(3) 0.65072(19) 0.6321(3) 0.0381(9) Uani 1 1 d . A 1
C34A C 0.3687(4) 0.6740(2) 0.5334(3) 0.0625(14) Uani 1 1 d . A 1
H34A H 0.3332 0.6387 0.4977 0.094 Uiso 1 1 calc R A 1
H34B H 0.4282 0.6849 0.5063 0.094 Uiso 1 1 calc R A 1
H34C H 0.3271 0.7134 0.5329 0.094 Uiso 1 1 calc R A 1
C35A C 0.4545(3) 0.7071(2) 0.6867(3) 0.0487(11) Uani 1 1 d . A 1
H35A H 0.4732 0.6928 0.7502 0.073 Uiso 1 1 calc R A 1
H35B H 0.4135 0.7468 0.6860 0.073 Uiso 1 1 calc R A 1
H35C H 0.5134 0.7171 0.6583 0.073 Uiso 1 1 calc R A 1
C36A C 0.5453(3) 0.5809(2) 0.5977(4) 0.0712(17) Uani 1 1 d . A 1
H36A H 0.5334 0.5920 0.5323 0.107 Uiso 1 1 calc R A 1
H36B H 0.5719 0.5359 0.6050 0.107 Uiso 1 1 calc R A 1
H36C H 0.5921 0.6124 0.6291 0.107 Uiso 1 1 calc R A 1
Al1B Al 0.81254(8) 0.52015(6) 0.08750(6) 0.0242(2) Uani 1 1 d . B 1
Al2B Al 0.68647(7) 0.44440(6) -0.08735(6) 0.0261(2) Uani 1 1 d . B 1
Al3B Al 0.78408(7) 0.35671(5) 0.09149(6) 0.0228(2) Uani 1 1 d . B 1
N3B N 0.69386(19) 0.45308(14) 0.19666(18) 0.0266(6) Uani 1 1 d . B 1
O1B O 0.79214(16) 0.49463(11) -0.03500(14) 0.0256(5) Uani 1 1 d D B 1
O2B O 0.71144(16) 0.36676(10) -0.02194(14) 0.0261(5) Uani 1 1 d D B 1
O3B O 0.77053(16) 0.44170(12) 0.13527(13) 0.0254(5) Uani 1 1 d . B 1
C1B C 0.9526(2) 0.53336(18) 0.1266(2) 0.0304(8) Uani 1 1 d . B 1
H1BA H 0.9885 0.4932 0.1137 0.046 Uiso 1 1 calc R B 1
H1BB H 0.9631 0.5426 0.1926 0.046 Uiso 1 1 calc R B 1
H1BC H 0.9762 0.5708 0.0931 0.046 Uiso 1 1 calc R B 1
C2B C 0.7248(3) 0.59307(19) 0.1057(3) 0.0373(9) Uani 1 1 d . B 1
H2BA H 0.6575 0.5802 0.0836 0.056 Uiso 1 1 calc R B 1
H2BB H 0.7429 0.6320 0.0715 0.056 Uiso 1 1 calc R B 1
H2BC H 0.7300 0.6039 0.1712 0.056 Uiso 1 1 calc R B 1
N1B N 0.8824(2) 0.48308(14) -0.07764(17) 0.0257(6) Uani 1 1 d . B 1
C3B C 0.9098(2) 0.53653(15) -0.1124(2) 0.0246(7) Uani 1 1 d D B 1
C4B C 0.8645(3) 0.60466(17) -0.1188(2) 0.0305(8) Uani 1 1 d . B 1
H4BA H 0.8622 0.6243 -0.0573 0.037 Uiso 1 1 calc R B 1
H4BB H 0.7978 0.6039 -0.1527 0.037 Uiso 1 1 calc R B 1
C5B C 0.9366(3) 0.64198(17) -0.1725(3) 0.0395(9) Uani 1 1 d . B 1
H5BA H 0.9098 0.6833 -0.2038 0.047 Uiso 1 1 calc R B 1
C6B C 1.0309(3) 0.65199(18) -0.1054(3) 0.0479(10) Uani 1 1 d D B 1
H6BA H 1.0766 0.6825 -0.1313 0.058 Uiso 1 1 calc R B 1
H6BB H 1.0160 0.6698 -0.0459 0.058 Uiso 1 1 calc R B 1
C7B C 1.0736(3) 0.58177(19) -0.0943(3) 0.0395(9) Uani 1 1 d . B 1
H7BA H 1.0764 0.5666 -0.0299 0.047 Uiso 1 1 calc R B 1
H7BB H 1.1402 0.5803 -0.1126 0.047 Uiso 1 1 calc R B 1
C8B C 1.0021(3) 0.53819(17) -0.1590(2) 0.0285(7) Uani 1 1 d . B 1
C9B C 0.9677(3) 0.58781(18) -0.2380(2) 0.0356(8) Uani 1 1 d . B 1
C10B C 0.8840(3) 0.5604(2) -0.3050(2) 0.0460(10) Uani 1 1 d . B 1
H10D H 0.8647 0.5932 -0.3529 0.069 Uiso 1 1 calc R B 1
H10E H 0.8281 0.5505 -0.2720 0.069 Uiso 1 1 calc R B 1
H10F H 0.9053 0.5197 -0.3330 0.069 Uiso 1 1 calc R B 1
C11B C 1.0503(3) 0.6096(2) -0.2925(3) 0.0552(12) Uani 1 1 d . B 1
H11D H 1.1046 0.6275 -0.2502 0.083 Uiso 1 1 calc R B 1
H11E H 1.0258 0.6438 -0.3369 0.083 Uiso 1 1 calc R B 1
H11F H 1.0731 0.5714 -0.3250 0.083 Uiso 1 1 calc R B 1
C12B C 1.0412(3) 0.47191(18) -0.1829(2) 0.0382(9) Uani 1 1 d . B 1
H12D H 1.0597 0.4464 -0.1266 0.057 Uiso 1 1 calc R B 1
H12E H 1.0986 0.4782 -0.2151 0.057 Uiso 1 1 calc R B 1
H12F H 0.9907 0.4478 -0.2227 0.057 Uiso 1 1 calc R B 1
C13B C 0.6953(3) 0.4282(2) -0.2173(2) 0.0441(10) Uani 1 1 d . B 1
H13D H 0.7584 0.4076 -0.2240 0.066 Uiso 1 1 calc R B 1
H13E H 0.6896 0.4703 -0.2507 0.066 Uiso 1 1 calc R B 1
H13F H 0.6423 0.3985 -0.2423 0.066 Uiso 1 1 calc R B 1
C14B C 0.5707(3) 0.48491(19) -0.0466(3) 0.0367(9) Uani 1 1 d . B 1
H14D H 0.5799 0.4888 0.0204 0.055 Uiso 1 1 calc R B 1
H14E H 0.5134 0.4572 -0.0658 0.055 Uiso 1 1 calc R B 1
H14F H 0.5607 0.5291 -0.0739 0.055 Uiso 1 1 calc R B 1
N2B N 0.7305(3) 0.30302(18) -0.0606(3) 0.0188(10) Uani 0.542(4) 1 d PD B 1
C15B C 0.6537(4) 0.2742(3) -0.0963(5) 0.022(2) Uani 0.542(4) 1 d PD B 1
C16B C 0.5482(3) 0.2951(2) -0.1055(4) 0.0333(15) Uani 0.542(4) 1 d PD B 1
H16C H 0.5373 0.3370 -0.1403 0.040 Uiso 0.542(4) 1 calc PR B 1
H16D H 0.5248 0.3001 -0.0449 0.040 Uiso 0.542(4) 1 calc PR B 1
C17B C 0.4992(3) 0.2360(2) -0.1593(4) 0.0343(16) Uani 0.542(4) 1 d PD B 1
H17B H 0.4277 0.2316 -0.1550 0.041 Uiso 0.542(4) 1 calc PR B 1
C18B C 0.5246(4) 0.2412(3) -0.2571(3) 0.0377(17) Uani 0.542(4) 1 d PD B 1
H18C H 0.5145 0.2868 -0.2812 0.045 Uiso 0.542(4) 1 calc PR B 1
H18D H 0.4850 0.2100 -0.2985 0.045 Uiso 0.542(4) 1 calc PR B 1
C19B C 0.6338(5) 0.2221(3) -0.2461(3) 0.034(2) Uani 0.542(4) 1 d PD B 1
H19C H 0.6743 0.2590 -0.2647 0.041 Uiso 0.542(4) 1 calc PR B 1
H19D H 0.6448 0.1824 -0.2832 0.041 Uiso 0.542(4) 1 calc PR B 1
C20B C 0.6580(3) 0.2072(2) -0.1418(3) 0.0223(12) Uani 0.542(4) 1 d PD B 1
C21B C 0.5602(3) 0.1772(2) -0.1205(3) 0.0263(14) Uani 0.542(4) 1 d PD B 1
C22B C 0.5341(5) 0.1111(2) -0.1696(4) 0.037(2) Uani 0.542(4) 1 d PD B 1
H22D H 0.4716 0.0950 -0.1530 0.055 Uiso 0.542(4) 1 calc PR B 1
H22E H 0.5854 0.0785 -0.1509 0.055 Uiso 0.542(4) 1 calc PR B 1
H22F H 0.5287 0.1178 -0.2361 0.055 Uiso 0.542(4) 1 calc PR B 1
C23B C 0.5584(5) 0.1654(3) -0.0178(4) 0.046(4) Uani 0.542(4) 1 d PD B 1
H23D H 0.4950 0.1467 -0.0077 0.069 Uiso 0.542(4) 1 calc PR B 1
H23E H 0.5685 0.2076 0.0152 0.069 Uiso 0.542(4) 1 calc PR B 1
H23F H 0.6105 0.1344 0.0050 0.069 Uiso 0.542(4) 1 calc PR B 1
C24B C 0.7512(3) 0.1686(3) -0.1163(4) 0.0384(17) Uani 0.542(4) 1 d PD B 1
H24D H 0.7610 0.1612 -0.0499 0.058 Uiso 0.542(4) 1 calc PR B 1
H24E H 0.8066 0.1938 -0.1344 0.058 Uiso 0.542(4) 1 calc PR B 1
H24F H 0.7466 0.1258 -0.1481 0.058 Uiso 0.542(4) 1 calc PR B 1
C25B C 0.9208(2) 0.34785(19) 0.0741(3) 0.0344(8) Uani 1 1 d . B 1
H25D H 0.9396 0.3848 0.0367 0.052 Uiso 1 1 calc R B 1
H25E H 0.9306 0.3059 0.0429 0.052 Uiso 1 1 calc R B 1
H25F H 0.9612 0.3484 0.1339 0.052 Uiso 1 1 calc R B 1
C26B C 0.7238(3) 0.29041(18) 0.1631(2) 0.0352(9) Uani 1 1 d . B 1
H26D H 0.6550 0.3019 0.1651 0.053 Uiso 1 1 calc R B 1
H26E H 0.7581 0.2893 0.2256 0.053 Uiso 1 1 calc R B 1
H26F H 0.7279 0.2468 0.1345 0.053 Uiso 1 1 calc R B 1
C27B C 0.7325(2) 0.45310(15) 0.27890(19) 0.0191(6) Uani 1 1 d . B 1
C28B C 0.8366(2) 0.4407(2) 0.3197(2) 0.0325(8) Uani 1 1 d . B 1
H28C H 0.8823 0.4717 0.2948 0.039 Uiso 1 1 calc R B 1
H28D H 0.8569 0.3946 0.3092 0.039 Uiso 1 1 calc R B 1
C29B C 0.8302(2) 0.45412(18) 0.4227(2) 0.0315(8) Uani 1 1 d . B 1
H29B H 0.8853 0.4350 0.4654 0.038 Uiso 1 1 calc R B 1
C30B C 0.8185(3) 0.5286(2) 0.4305(2) 0.0447(10) Uani 1 1 d . B 1
H30C H 0.8652 0.5524 0.3963 0.054 Uiso 1 1 calc R B 1
H30D H 0.8283 0.5430 0.4954 0.054 Uiso 1 1 calc R B 1
C31B C 0.7119(3) 0.54018(18) 0.3870(3) 0.0428(10) Uani 1 1 d . B 1
H31C H 0.7095 0.5698 0.3330 0.051 Uiso 1 1 calc R B 1
H31D H 0.6726 0.5600 0.4319 0.051 Uiso 1 1 calc R B 1
C32B C 0.6737(2) 0.46925(17) 0.3579(2) 0.0255(7) Uani 1 1 d . B 1
C33B C 0.7291(2) 0.42665(16) 0.4355(2) 0.0245(7) Uani 1 1 d . B 1
C34B C 0.7173(3) 0.35233(17) 0.4173(2) 0.0350(8) Uani 1 1 d . B 1
H34D H 0.7531 0.3276 0.4682 0.052 Uiso 1 1 calc R B 1
H34E H 0.7433 0.3412 0.3601 0.052 Uiso 1 1 calc R B 1
H34F H 0.6478 0.3406 0.4118 0.052 Uiso 1 1 calc R B 1
C35B C 0.7000(3) 0.4397(2) 0.5307(2) 0.0363(8) Uani 1 1 d . B 1
H35D H 0.7381 0.4108 0.5755 0.054 Uiso 1 1 calc R B 1
H35E H 0.6302 0.4304 0.5304 0.054 Uiso 1 1 calc R B 1
H35F H 0.7132 0.4861 0.5475 0.054 Uiso 1 1 calc R B 1
C36B C 0.5649(2) 0.4631(2) 0.3381(3) 0.0435(10) Uani 1 1 d . B 1
H36D H 0.5477 0.4173 0.3205 0.065 Uiso 1 1 calc R B 1
H36E H 0.5407 0.4931 0.2879 0.065 Uiso 1 1 calc R B 1
H36F H 0.5350 0.4749 0.3931 0.065 Uiso 1 1 calc R B 1
N1C N 0.6225(4) 0.33129(19) -0.0537(3) 0.0248(14) Uani 0.458(4) 1 d PD B 2
C2C C 0.6377(4) 0.27288(18) -0.0786(5) 0.024(3) Uani 0.458(4) 1 d PD B 2
C3C C 0.7307(3) 0.2347(3) -0.0834(4) 0.0309(18) Uani 0.458(4) 1 d PD B 2
H3CA H 0.7707 0.2320 -0.0227 0.037 Uiso 0.458(4) 1 calc PR B 2
H3CB H 0.7702 0.2545 -0.1282 0.037 Uiso 0.458(4) 1 calc PR B 2
C4C C 0.6906(4) 0.1666(2) -0.1153(4) 0.0289(17) Uani 0.458(4) 1 d PD B 2
H4CA H 0.7381 0.1380 -0.1435 0.035 Uiso 0.458(4) 1 calc PR B 2
C5C C 0.6484(5) 0.1348(2) -0.0340(4) 0.046(2) Uani 0.458(4) 1 d PD B 2
H5CA H 0.6948 0.1383 0.0229 0.055 Uiso 0.458(4) 1 calc PR B 2
H5CB H 0.6321 0.0876 -0.0462 0.055 Uiso 0.458(4) 1 calc PR B 2
C6C C 0.5551(5) 0.1765(3) -0.0272(4) 0.037(4) Uani 0.458(4) 1 d PD B 2
H6CA H 0.4960 0.1481 -0.0342 0.045 Uiso 0.458(4) 1 calc PR B 2
H6CB H 0.5594 0.2000 0.0323 0.045 Uiso 0.458(4) 1 calc PR B 2
C1C C 0.5528(3) 0.2260(2) -0.1073(4) 0.0323(19) Uani 0.458(4) 1 d PD B 2
C7C C 0.5982(4) 0.1842(2) -0.1799(3) 0.0294(17) Uani 0.458(4) 1 d PD B 2
C9C C 0.6177(7) 0.2245(4) -0.2639(3) 0.056(4) Uani 0.458(4) 1 d PD B 2
H9CA H 0.6469 0.1957 -0.3068 0.084 Uiso 0.458(4) 1 calc PR B 2
H9CB H 0.6628 0.2608 -0.2445 0.084 Uiso 0.458(4) 1 calc PR B 2
H9CC H 0.5561 0.2427 -0.2940 0.084 Uiso 0.458(4) 1 calc PR B 2
C10C C 0.5362(6) 0.1242(3) -0.2155(5) 0.050(3) Uani 0.458(4) 1 d PD B 2
H10G H 0.5691 0.1004 -0.2610 0.075 Uiso 0.458(4) 1 calc PR B 2
H10H H 0.4720 0.1395 -0.2439 0.075 Uiso 0.458(4) 1 calc PR B 2
H10I H 0.5279 0.0946 -0.1642 0.075 Uiso 0.458(4) 1 calc PR B 2
C8C C 0.4564(3) 0.2597(3) -0.1369(6) 0.058(3) Uani 0.458(4) 1 d PD B 2
H8CA H 0.4535 0.3016 -0.1036 0.087 Uiso 0.458(4) 1 calc PRD B 2
H8CB H 0.4028 0.2308 -0.1234 0.087 Uiso 0.458(4) 1 calc PRD B 2
H8CC H 0.4501 0.2685 -0.2030 0.087 Uiso 0.458(4) 1 calc PR B 2
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A Al1A O1A 97.82(10) . . ?
O3A Al1A C2A 108.62(16) . . ?
O1A Al1A C2A 109.97(16) . . ?
O3A Al1A C1A 108.94(16) . . ?
O1A Al1A C1A 106.16(15) . . ?
C2A Al1A C1A 122.5(2) . . ?
O2A Al2A O1A 96.03(10) . . ?
O2A Al2A C13A 108.60(14) . . ?
O1A Al2A C13A 111.60(13) . . ?
O2A Al2A C14A 111.63(13) . . ?
O1A Al2A C14A 107.75(14) . . ?
C13A Al2A C14A 118.87(16) . . ?
O3A Al3A O2A 99.70(10) . . ?
O3A Al3A C25A 106.50(14) . . ?
O2A Al3A C25A 106.05(13) . . ?
O3A Al3A C26A 110.75(13) . . ?
O2A Al3A C26A 112.18(14) . . ?
C25A Al3A C26A 119.67(16) . . ?
C3A N1A O1A 110.2(3) . . ?
C15A N2A O2A 109.9(2) . . ?
C27A N3A O3A 109.4(3) . . ?
N1A O1A Al1A 115.73(16) . . ?
N1A O1A Al2A 112.34(16) . . ?
Al1A O1A Al2A 126.23(12) . . ?
N2A O2A Al3A 117.97(17) . . ?
N2A O2A Al2A 112.43(17) . . ?
Al3A O2A Al2A 127.11(12) . . ?
N3A O3A Al3A 118.72(17) . . ?
N3A O3A Al1A 104.47(16) . . ?
Al3A O3A Al1A 127.51(12) . . ?
N1A C3A C8A 121.0(3) . . ?
N1A C3A C4A 131.8(3) . . ?
C8A C3A C4A 107.2(3) . . ?
C3A C4A C5A 101.2(3) . . ?
C4A C5A C6A 106.6(3) . . ?
C4A C5A C9A 102.8(3) . . ?
C6A C5A C9A 102.7(3) . . ?
C5A C6A C7A 103.1(3) . . ?
C6A C7A C8A 103.8(3) . . ?
C3A C8A C12A 115.1(3) . . ?
C3A C8A C9A 99.9(3) . . ?
C12A C8A C9A 118.7(3) . . ?
C3A C8A C7A 104.3(3) . . ?
C12A C8A C7A 115.0(3) . . ?
C9A C8A C7A 101.6(3) . . ?
C10A C9A C11A 108.0(3) . . ?
C10A C9A C5A 113.9(3) . . ?
C11A C9A C5A 113.4(3) . . ?
C10A C9A C8A 113.0(3) . . ?
C11A C9A C8A 114.2(3) . . ?
C5A C9A C8A 94.1(3) . . ?
N2A C15A C16A 130.2(3) . . ?
N2A C15A C20A 122.1(3) . . ?
C16A C15A C20A 107.7(3) . . ?
C15A C16A C17A 101.4(3) . . ?
C18A C17A C16A 107.8(3) . . ?
C18A C17A C21A 102.4(3) . . ?
C16A C17A C21A 102.1(3) . . ?
C17A C18A C19A 102.6(3) . . ?
C20A C19A C18A 104.2(3) . . ?
C15A C20A C24A 115.3(3) . . ?
C15A C20A C19A 103.9(3) . . ?
C24A C20A C19A 115.5(3) . . ?
C15A C20A C21A 99.3(3) . . ?
C24A C20A C21A 118.4(3) . . ?
C19A C20A C21A 102.0(3) . . ?
C23A C21A C17A 115.3(4) . . ?
C23A C21A C22A 106.6(3) . . ?
C17A C21A C22A 114.1(3) . . ?
C23A C21A C20A 113.4(3) . . ?
C17A C21A C20A 94.2(3) . . ?
C22A C21A C20A 113.1(3) . . ?
N3A C27A C28A 130.9(3) . . ?
N3A C27A C32A 120.8(3) . . ?
C28A C27A C32A 108.2(3) . . ?
C27A C28A C29A 101.4(3) . . ?
C30A C29A C33A 102.4(4) . . ?
C30A C29A C28A 105.8(4) . . ?
C33A C29A C28A 102.7(3) . . ?
C29A C30A C31A 104.1(4) . . ?
C30A C31A C32A 103.1(4) . . ?
C36A C32A C27A 115.4(3) . . ?
C36A C32A C33A 118.6(4) . . ?
C27A C32A C33A 99.1(3) . . ?
C36A C32A C31A 116.6(4) . . ?
C27A C32A C31A 103.5(3) . . ?
C33A C32A C31A 100.9(3) . . ?
C29A C33A C34A 114.1(4) . . ?
C29A C33A C32A 95.3(3) . . ?
C34A C33A C32A 112.4(3) . . ?
C29A C33A C35A 113.8(3) . . ?
C34A C33A C35A 108.4(3) . . ?
C32A C33A C35A 112.5(3) . . ?
O3B Al1B O1B 96.52(10) . . ?
O3B Al1B C2B 111.40(14) . . ?
O1B Al1B C2B 108.75(14) . . ?
O3B Al1B C1B 110.34(13) . . ?
O1B Al1B C1B 110.19(13) . . ?
C2B Al1B C1B 117.59(16) . . ?
O2B Al2B O1B 99.28(10) . . ?
O2B Al2B C14B 107.55(14) . . ?
O1B Al2B C14B 105.85(14) . . ?
O2B Al2B C13B 109.64(15) . . ?
O1B Al2B C13B 110.71(14) . . ?
C14B Al2B C13B 121.47(17) . . ?
O2B Al3B O3B 98.36(10) . . ?
O2B Al3B C25B 108.52(14) . . ?
O3B Al3B C25B 105.86(14) . . ?
O2B Al3B C26B 110.04(14) . . ?
O3B Al3B C26B 112.31(14) . . ?
C25B Al3B C26B 119.60(17) . . ?
C27B N3B O3B 109.5(2) . . ?
N1B O1B Al1B 114.81(17) . . ?
N1B O1B Al2B 113.33(16) . . ?
Al1B O1B Al2B 124.54(12) . . ?
N2B O2B Al3B 98.79(19) . . ?
N2B O2B Al2B 125.6(2) . . ?
Al3B O2B Al2B 127.44(11) . . ?
N3B O3B Al3B 117.62(17) . . ?
N3B O3B Al1B 112.12(17) . . ?
Al3B O3B Al1B 127.60(12) . . ?
C3B N1B O1B 110.2(2) . . ?
N1B C3B C4B 131.1(3) . . ?
N1B C3B C8B 120.5(3) . . ?
C4B C3B C8B 108.4(2) . . ?
C3B C4B C5B 100.8(3) . . ?
C4B C5B C6B 106.4(3) . . ?
C4B C5B C9B 102.7(3) . . ?
C6B C5B C9B 102.3(3) . . ?
C7B C6B C5B 103.2(3) . . ?
C6B C7B C8B 104.6(3) . . ?
C12B C8B C3B 115.6(3) . . ?
C12B C8B C7B 115.4(3) . . ?
C3B C8B C7B 103.9(3) . . ?
C12B C8B C9B 118.8(3) . . ?
C3B C8B C9B 98.9(3) . . ?
C7B C8B C9B 101.7(3) . . ?
C10B C9B C11B 108.6(3) . . ?
C10B C9B C5B 114.3(3) . . ?
C11B C9B C5B 113.7(3) . . ?
C10B C9B C8B 112.5(3) . . ?
C11B C9B C8B 113.3(3) . . ?
C5B C9B C8B 94.2(3) . . ?
C15B N2B O2B 112.9(4) . . ?
N2B C15B C16B 131.3(4) . . ?
N2B C15B C20B 121.1(5) . . ?
C16B C15B C20B 107.6(3) . . ?
C15B C16B C17B 100.8(3) . . ?
C21B C17B C18B 103.0(3) . . ?
C21B C17B C16B 103.0(3) . . ?
C18B C17B C16B 107.0(4) . . ?
C17B C18B C19B 102.7(3) . . ?
C18B C19B C20B 103.8(3) . . ?
C24B C20B C15B 115.5(4) . . ?
C24B C20B C21B 119.0(4) . . ?
C15B C20B C21B 100.2(3) . . ?
C24B C20B C19B 114.5(4) . . ?
C15B C20B C19B 104.3(4) . . ?
C21B C20B C19B 100.9(3) . . ?
C17B C21B C23B 114.4(4) . . ?
C17B C21B C22B 114.4(4) . . ?
C23B C21B C22B 107.2(4) . . ?
C17B C21B C20B 94.3(3) . . ?
C23B C21B C20B 112.5(4) . . ?
C22B C21B C20B 113.8(4) . . ?
N3B C27B C28B 130.6(3) . . ?
N3B C27B C32B 121.8(3) . . ?
C28B C27B C32B 107.6(2) . . ?
C27B C28B C29B 101.1(3) . . ?
C30B C29B C33B 104.0(3) . . ?
C30B C29B C28B 105.4(3) . . ?
C33B C29B C28B 102.7(2) . . ?
C29B C30B C31B 102.9(3) . . ?
C30B C31B C32B 104.1(3) . . ?
C36B C32B C27B 116.6(3) . . ?
C36B C32B C33B 119.1(3) . . ?
C27B C32B C33B 100.4(2) . . ?
C36B C32B C31B 115.1(3) . . ?
C27B C32B C31B 102.1(3) . . ?
C33B C32B C31B 100.9(3) . . ?
C35B C33B C34B 107.2(3) . . ?
C35B C33B C29B 113.4(3) . . ?
C34B C33B C29B 114.3(3) . . ?
C35B C33B C32B 114.7(3) . . ?
C34B C33B C32B 112.5(3) . . ?
C29B C33B C32B 94.7(2) . . ?
N1C C2C C3C 131.8(4) . . ?
N1C C2C C1C 120.8(5) . . ?
C3C C2C C1C 107.4(3) . . ?
C2C C3C C4C 101.3(3) . . ?
C3C C4C C5C 107.1(4) . . ?
C3C C4C C7C 102.8(3) . . ?
C5C C4C C7C 102.2(4) . . ?
C4C C5C C6C 102.9(3) . . ?
C1C C6C C5C 103.9(3) . . ?
C8C C1C C2C 114.8(4) . . ?
C8C C1C C6C 116.5(5) . . ?
C2C C1C C6C 104.4(4) . . ?
C8C C1C C7C 117.6(4) . . ?
C2C C1C C7C 99.6(4) . . ?
C6C C1C C7C 101.6(4) . . ?
C9C C7C C4C 113.9(5) . . ?
C9C C7C C10C 106.9(4) . . ?
C4C C7C C10C 114.4(4) . . ?
C9C C7C C1C 113.1(4) . . ?
C4C C7C C1C 94.3(3) . . ?
C10C C7C C1C 114.1(4) . . ?
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
Al1A O3A 1.846(2) . ?
Al1A O1A 1.859(2) . ?
Al1A C2A 1.940(4) . ?
Al1A C1A 1.945(4) . ?
Al2A O2A 1.848(2) . ?
Al2A O1A 1.860(2) . ?
Al2A C13A 1.944(3) . ?
Al2A C14A 1.953(4) . ?
Al3A O3A 1.844(2) . ?
Al3A O2A 1.848(2) . ?
Al3A C25A 1.944(4) . ?
Al3A C26A 1.948(3) . ?
N1A C3A 1.256(4) . ?
N1A O1A 1.484(3) . ?
N2A C15A 1.266(4) . ?
N2A O2A 1.481(3) . ?
N3A C27A 1.270(4) . ?
N3A O3A 1.493(3) . ?
C3A C8A 1.514(5) . ?
C3A C4A 1.525(4) . ?
C4A C5A 1.528(5) . ?
C5A C6A 1.536(5) . ?
C5A C9A 1.548(5) . ?
C6A C7A 1.552(5) . ?
C7A C8A 1.558(5) . ?
C8A C12A 1.514(5) . ?
C8A C9A 1.558(5) . ?
C9A C10A 1.523(5) . ?
C9A C11A 1.539(5) . ?
C15A C16A 1.506(4) . ?
C15A C20A 1.513(5) . ?
C16A C17A 1.533(5) . ?
C17A C18A 1.522(5) . ?
C17A C21A 1.536(6) . ?
C18A C19A 1.561(6) . ?
C19A C20A 1.527(5) . ?
C20A C24A 1.517(5) . ?
C20A C21A 1.564(5) . ?
C21A C23A 1.525(6) . ?
C21A C22A 1.538(5) . ?
C27A C28A 1.482(5) . ?
C27A C32A 1.524(5) . ?
C28A C29A 1.539(5) . ?
C29A C30A 1.508(8) . ?
C29A C33A 1.516(6) . ?
C30A C31A 1.543(8) . ?
C31A C32A 1.550(6) . ?
C32A C36A 1.469(5) . ?
C32A C33A 1.544(5) . ?
C33A C34A 1.527(6) . ?
C33A C35A 1.554(5) . ?
Al1B O3B 1.853(2) . ?
Al1B O1B 1.859(2) . ?
Al1B C2B 1.944(4) . ?
Al1B C1B 1.964(3) . ?
Al2B O2B 1.847(2) . ?
Al2B O1B 1.860(2) . ?
Al2B C14B 1.952(4) . ?
Al2B C13B 1.956(4) . ?
Al3B O2B 1.845(2) . ?
Al3B O3B 1.849(2) . ?
Al3B C25B 1.942(4) . ?
Al3B C26B 1.951(3) . ?
N3B C27B 1.258(4) . ?
N3B O3B 1.491(3) . ?
O1B N1B 1.481(3) . ?
O2B N2B 1.443(4) . ?
N1B C3B 1.271(4) . ?
C3B C4B 1.508(5) . ?
C3B C8B 1.518(4) . ?
C4B C5B 1.541(5) . ?
C5B C6B 1.544(6) . ?
C5B C9B 1.551(5) . ?
C6B C7B 1.535(5) . ?
C7B C8B 1.554(5) . ?
C8B C12B 1.500(5) . ?
C8B C9B 1.561(5) . ?
C9B C10B 1.524(5) . ?
C9B C11B 1.536(5) . ?
N2B C15B 1.263(5) . ?
C15B C16B 1.504(6) . ?
C15B C20B 1.513(6) . ?
C16B C17B 1.539(5) . ?
C17B C21B 1.523(6) . ?
C17B C18B 1.525(6) . ?
C18B C19B 1.543(6) . ?
C19B C20B 1.556(6) . ?
C20B C24B 1.509(5) . ?
C20B C21B 1.546(5) . ?
C21B C23B 1.532(6) . ?
C21B C22B 1.537(5) . ?
C27B C28B 1.506(4) . ?
C27B C32B 1.532(4) . ?
C28B C29B 1.551(4) . ?
C29B C30B 1.516(5) . ?
C29B C33B 1.534(4) . ?
C30B C31B 1.546(6) . ?
C31B C32B 1.565(5) . ?
C32B C36B 1.497(5) . ?
C32B C33B 1.550(4) . ?
C33B C35B 1.525(4) . ?
C33B C34B 1.528(5) . ?
N1C C2C 1.259(5) . ?
C2C C3C 1.506(6) . ?
C2C C1C 1.522(5) . ?
C3C C4C 1.532(6) . ?
C4C C5C 1.533(6) . ?
C4C C7C 1.533(6) . ?
C5C C6C 1.550(7) . ?
C6C C1C 1.541(6) . ?
C1C C8C 1.508(5) . ?
C1C C7C 1.551(6) . ?
C7C C9C 1.529(6) . ?
C7C C10C 1.534(5) . ?
