#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:49:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178725 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/36/4083615.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_4083615
loop_
_publ_author_name
'Romain, Charles'
'Fliedel, Christophe'
'Bellemin-Laponnaz, Stéphane'
'Dagorne, Samuel'
_publ_section_title
;
 NHC Bis-Phenolate Aluminum Chelates: Synthesis, Structure, and Use in
 Lactide and Trimethylene Carbonate Polymerization
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5730
_journal_paper_doi               10.1021/om5004557
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C68 H102 Al2 N4 O6, 3(C6 H6)'
_chemical_formula_sum            'C86 H120 Al2 N4 O6'
_chemical_formula_weight         1359.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.2550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6363(11)
_cell_length_b                   16.5926(9)
_cell_length_c                   21.8659(10)
_cell_measurement_reflns_used    7475
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.65
_cell_volume                     7992.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27921
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         9658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0702P)²+4.7047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                6683
_reflns_number_total             9658
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om5004557_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4083615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.86944(7) 0.03709(10) 0.13747(8) 0.0224(3) Uani 1 1 d .
C2 C 0.86852(7) -0.04104(10) 0.11078(8) 0.0241(3) Uani 1 1 d .
C3 C 0.81681(7) -0.08901(10) 0.09748(8) 0.0255(3) Uani 1 1 d .
H3 H 0.8167 -0.1408 0.0789 0.031 Uiso 1 1 calc R
C4 C 0.76545(7) -0.06532(10) 0.10979(8) 0.0238(3) Uani 1 1 d .
C5 C 0.76710(7) 0.01074(11) 0.13670(8) 0.0250(3) Uani 1 1 d .
H5 H 0.7334 0.0285 0.1470 0.030 Uiso 1 1 calc R
C6 C 0.81663(7) 0.06179(10) 0.14897(8) 0.0227(3) Uani 1 1 d .
C7 C 0.92335(7) -0.07306(11) 0.09629(9) 0.0309(4) Uani 1 1 d .
C8 C 0.93659(10) -0.01919(15) 0.04640(11) 0.0469(5) Uani 1 1 d .
H8A H 0.9426 0.0364 0.0626 0.070 Uiso 1 1 calc R
H8B H 0.9023 -0.0212 0.0045 0.070 Uiso 1 1 calc R
H8C H 0.9734 -0.0382 0.0401 0.070 Uiso 1 1 calc R
C9 C 0.97787(8) -0.07836(13) 0.16095(11) 0.0417(5) Uani 1 1 d .
H9A H 0.9855 -0.0253 0.1821 0.063 Uiso 1 1 calc R
H9B H 1.0138 -0.0959 0.1521 0.063 Uiso 1 1 calc R
H9C H 0.9692 -0.1173 0.1901 0.063 Uiso 1 1 calc R
C10 C 0.91269(9) -0.15843(13) 0.06689(13) 0.0494(6) Uani 1 1 d .
H10A H 0.9485 -0.1758 0.0578 0.074 Uiso 1 1 calc R
H10B H 0.8771 -0.1582 0.0260 0.074 Uiso 1 1 calc R
H10C H 0.9057 -0.1957 0.0982 0.074 Uiso 1 1 calc R
C11 C 0.70887(7) -0.11868(11) 0.09477(9) 0.0279(4) Uani 1 1 d .
C12 C 0.71064(9) -0.19208(12) 0.05333(11) 0.0395(5) Uani 1 1 d .
H12A H 0.6726 -0.2223 0.0424 0.059 Uiso 1 1 calc R
H12B H 0.7448 -0.2267 0.0782 0.059 Uiso 1 1 calc R
H12C H 0.7156 -0.1743 0.0128 0.059 Uiso 1 1 calc R
C13 C 0.70475(9) -0.14846(15) 0.15938(10) 0.0445(5) Uani 1 1 d .
H13A H 0.7028 -0.1021 0.1863 0.067 Uiso 1 1 calc R
H13B H 0.7407 -0.1809 0.1831 0.067 Uiso 1 1 calc R
H13C H 0.6682 -0.1814 0.1500 0.067 Uiso 1 1 calc R
C14 C 0.65180(8) -0.07044(13) 0.05641(11) 0.0414(5) Uani 1 1 d .
H14A H 0.6554 -0.0493 0.0161 0.062 Uiso 1 1 calc R
H14B H 0.6473 -0.0255 0.0834 0.062 Uiso 1 1 calc R
H14C H 0.6161 -0.1056 0.0451 0.062 Uiso 1 1 calc R
C15 C 0.85379(7) 0.19793(10) 0.18261(7) 0.0216(3) Uani 1 1 d .
C16 C 0.74961(7) 0.17712(10) 0.15608(8) 0.0244(3) Uani 1 1 d .
H16A H 0.7325 0.1567 0.1883 0.029 Uiso 1 1 calc R
H16B H 0.7210 0.1650 0.1112 0.029 Uiso 1 1 calc R
C17 C 0.76272(7) 0.26675(11) 0.16499(8) 0.0252(3) Uani 1 1 d .
H17A H 0.7403 0.2968 0.1243 0.030 Uiso 1 1 calc R
H17B H 0.7518 0.2886 0.2014 0.030 Uiso 1 1 calc R
C18 C 0.91086(7) 0.34409(10) 0.15950(7) 0.0215(3) Uani 1 1 d .
C19 C 0.93028(7) 0.41881(11) 0.14264(8) 0.0251(3) Uani 1 1 d .
C20 C 0.89708(8) 0.48801(11) 0.14288(8) 0.0286(4) Uani 1 1 d .
H20 H 0.9109 0.5378 0.1319 0.034 Uiso 1 1 calc R
C21 C 0.84486(7) 0.48868(11) 0.15830(8) 0.0265(4) Uani 1 1 d .
C22 C 0.82536(7) 0.41514(10) 0.17351(8) 0.0244(3) Uani 1 1 d .
H22 H 0.7898 0.4131 0.1841 0.029 Uiso 1 1 calc R
C23 C 0.85663(7) 0.34449(10) 0.17354(7) 0.0214(3) Uani 1 1 d .
C24 C 0.98506(7) 0.42451(12) 0.12053(9) 0.0301(4) Uani 1 1 d .
C25 C 1.04234(8) 0.39080(12) 0.17374(9) 0.0330(4) Uani 1 1 d .
H25A H 1.0526 0.4239 0.2134 0.050 Uiso 1 1 calc R
H25B H 1.0761 0.3918 0.1578 0.050 Uiso 1 1 calc R
H25C H 1.0349 0.3352 0.1839 0.050 Uiso 1 1 calc R
C26 C 0.96862(10) 0.37997(17) 0.05496(10) 0.0516(6) Uani 1 1 d .
H26A H 0.9574 0.3242 0.0602 0.077 Uiso 1 1 calc R
H26B H 1.0036 0.3801 0.0410 0.077 Uiso 1 1 calc R
H26C H 0.9343 0.4071 0.0217 0.077 Uiso 1 1 calc R
C27 C 1.00017(10) 0.51168(14) 0.10820(13) 0.0510(6) Uani 1 1 d .
H27A H 0.9657 0.5351 0.0726 0.076 Uiso 1 1 calc R
H27B H 1.0361 0.5120 0.0959 0.076 Uiso 1 1 calc R
H27C H 1.0083 0.5435 0.1482 0.076 Uiso 1 1 calc R
C28 C 0.80735(9) 0.56524(11) 0.15392(9) 0.0339(4) Uani 1 1 d .
C29 C 0.78916(13) 0.57278(15) 0.21399(12) 0.0566(6) Uani 1 1 d .
H29A H 0.7638 0.5267 0.2156 0.085 Uiso 1 1 calc R
H29B H 0.7663 0.6228 0.2111 0.085 Uiso 1 1 calc R
H29C H 0.8257 0.5736 0.2538 0.085 Uiso 1 1 calc R
C30 C 0.74928(9) 0.56005(14) 0.09231(11) 0.0463(5) Uani 1 1 d .
H30A H 0.7602 0.5546 0.0534 0.069 Uiso 1 1 calc R
H30B H 0.7252 0.6091 0.0886 0.069 Uiso 1 1 calc R
H30C H 0.7254 0.5131 0.0957 0.069 Uiso 1 1 calc R
C31 C 0.84221(10) 0.64141(12) 0.14923(12) 0.0455(5) Uani 1 1 d .
H31A H 0.8811 0.6430 0.1862 0.068 Uiso 1 1 calc R
H31B H 0.8182 0.6891 0.1506 0.068 Uiso 1 1 calc R
H31C H 0.8496 0.6409 0.1079 0.068 Uiso 1 1 calc R
C32 C 1.06217(9) 0.16433(13) 0.17220(10) 0.0378(4) Uani 1 1 d .
H32 H 1.0946 0.2062 0.1889 0.045 Uiso 1 1 calc R
C33 C 1.09307(10) 0.08370(15) 0.17661(12) 0.0513(6) Uani 1 1 d .
H33A H 1.1146 0.0697 0.2228 0.077 Uiso 1 1 calc R
H33B H 1.1221 0.0867 0.1541 0.077 Uiso 1 1 calc R
H33C H 1.0626 0.0423 0.1557 0.077 Uiso 1 1 calc R
C34 C 1.02758(12) 0.18185(18) 0.10159(13) 0.0612(7) Uani 1 1 d .
H34A H 0.9949 0.1423 0.0840 0.092 Uiso 1 1 calc R
H34B H 1.0550 0.1787 0.0771 0.092 Uiso 1 1 calc R
H34C H 1.0101 0.2361 0.0972 0.092 Uiso 1 1 calc R
C35 C 0.59850(14) 0.2451(2) 0.17246(18) 0.0780(9) Uani 1 1 d .
H35 H 0.5876 0.1958 0.1874 0.094 Uiso 1 1 calc R
C36 C 0.58770(14) 0.2561(3) 0.10765(19) 0.0898(12) Uani 1 1 d .
H36 H 0.5692 0.2144 0.0772 0.108 Uiso 1 1 calc R
C37 C 0.60311(16) 0.3260(3) 0.08617(17) 0.0905(13) Uani 1 1 d .
H37 H 0.5953 0.3333 0.0407 0.109 Uiso 1 1 calc R
C38 C 0.62979(13) 0.3858(2) 0.1292(2) 0.0808(11) Uani 1 1 d .
H38 H 0.6407 0.4349 0.1141 0.097 Uiso 1 1 calc R
C39 C 0.64084(10) 0.37524(18) 0.19466(16) 0.0663(8) Uani 1 1 d .
H39 H 0.6596 0.4169 0.2250 0.080 Uiso 1 1 calc R
C40 C 0.62501(12) 0.30509(19) 0.21603(14) 0.0643(7) Uani 1 1 d .
H40 H 0.6324 0.2978 0.2614 0.077 Uiso 1 1 calc R
C41 C 0.78040(15) 0.1775(2) 0.00839(11) 0.0768(9) Uani 1 1 d .
H41 H 0.8017 0.1278 0.0142 0.092 Uiso 1 1 calc R
C42 C 0.81196(12) 0.2498(3) 0.02213(11) 0.0711(10) Uani 1 1 d .
H42 H 0.8551 0.2489 0.0376 0.085 Uiso 1 1 calc R
C43 C 0.78274(14) 0.3217(2) 0.01404(12) 0.0760(10) Uani 1 1 d .
H43 H 0.8050 0.3707 0.0235 0.091 Uiso 1 1 calc R
N1 N 0.81024(6) 0.14207(9) 0.16781(7) 0.0232(3) Uani 1 1 d .
N2 N 0.82925(6) 0.27086(8) 0.18068(6) 0.0213(3) Uani 1 1 d .
O1 O 0.91806(5) 0.08563(7) 0.14974(6) 0.0274(3) Uani 1 1 d .
O2 O 0.94157(5) 0.27576(7) 0.16060(6) 0.0252(3) Uani 1 1 d .
O3 O 1.02674(5) 0.16550(7) 0.21431(6) 0.0252(3) Uani 1 1 d .
Al1 Al 0.94231(2) 0.17705(3) 0.19547(2) 0.02297(12) Uani 1 1 d .
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
O1 C1 C2 120.83(14) . .
O1 C1 C6 122.21(15) . .
C2 C1 C6 116.95(14) . .
C3 C2 C1 119.19(14) . .
C3 C2 C7 119.96(15) . .
C1 C2 C7 120.85(14) . .
C4 C3 C2 123.85(16) . .
C4 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
C5 C4 C3 116.52(15) . .
C5 C4 C11 120.22(14) . .
C3 C4 C11 123.25(15) . .
C4 C5 C6 121.91(15) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 N1 117.22(14) . .
C5 C6 C1 121.52(15) . .
N1 C6 C1 121.02(14) . .
C8 C7 C9 111.78(16) . .
C8 C7 C2 110.57(16) . .
C9 C7 C2 108.64(15) . .
C8 C7 C10 106.58(17) . .
C9 C7 C10 106.77(17) . .
C2 C7 C10 112.47(14) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C14 107.46(15) . .
C12 C11 C13 108.32(17) . .
C14 C11 C13 109.63(16) . .
C12 C11 C4 112.16(14) . .
C14 C11 C4 109.96(15) . .
C13 C11 C4 109.26(14) . .
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 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 N2 109.48(13) . .
N1 C15 Al1 125.34(12) . .
N2 C15 Al1 124.81(11) . .
N1 C16 C17 102.88(12) . .
N1 C16 H16A 111.2 . .
C17 C16 H16A 111.2 . .
N1 C16 H16B 111.2 . .
C17 C16 H16B 111.2 . .
H16A C16 H16B 109.1 . .
N2 C17 C16 102.99(12) . .
N2 C17 H17A 111.2 . .
C16 C17 H17A 111.2 . .
N2 C17 H17B 111.2 . .
C16 C17 H17B 111.2 . .
H17A C17 H17B 109.1 . .
O2 C18 C19 121.34(14) . .
O2 C18 C23 121.61(15) . .
C19 C18 C23 117.03(15) . .
C20 C19 C18 119.00(15) . .
C20 C19 C24 119.32(16) . .
C18 C19 C24 121.60(15) . .
C19 C20 C21 123.92(16) . .
C19 C20 H20 118.0 . .
C21 C20 H20 118.0 . .
C22 C21 C20 116.86(16) . .
C22 C21 C28 120.63(15) . .
C20 C21 C28 122.36(16) . .
C23 C22 C21 121.40(15) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C22 C23 N2 117.68(14) . .
C22 C23 C18 121.75(15) . .
N2 C23 C18 120.19(14) . .
C26 C24 C25 112.83(17) . .
C26 C24 C27 106.60(18) . .
C25 C24 C27 106.18(15) . .
C26 C24 C19 107.88(14) . .
C25 C24 C19 110.52(14) . .
C27 C24 C19 112.84(16) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C21 110.55(16) . .
C29 C28 C31 108.40(18) . .
C21 C28 C31 112.02(16) . .
C29 C28 C30 108.52(18) . .
C21 C28 C30 108.71(16) . .
C31 C28 C30 108.56(17) . .
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 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O3 C32 C34 115.37(17) . .
O3 C32 C33 110.37(17) . .
C34 C32 C33 108.05(19) . .
O3 C32 H32 107.6 . .
C34 C32 H32 107.6 . .
C33 C32 H32 107.6 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C40 119.7(3) . .
C36 C35 H35 120.1 . .
C40 C35 H35 120.1 . .
C37 C36 C35 120.4(3) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C36 C37 C38 120.2(3) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C39 119.7(3) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C40 C39 C38 119.9(3) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C39 C40 C35 120.0(3) . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
C42 C41 C43 119.5(3) . 7_655
C42 C41 H41 120.3 . .
C43 C41 H41 120.3 7_655 .
C43 C42 C41 121.6(3) . .
C43 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
C42 C43 C41 118.9(3) . 7_655
C42 C43 H43 120.5 . .
C41 C43 H43 120.5 7_655 .
C15 N1 C6 124.65(13) . .
C15 N1 C16 112.47(13) . .
C6 N1 C16 121.12(13) . .
C15 N2 C23 125.03(13) . .
C15 N2 C17 112.15(13) . .
C23 N2 C17 120.12(13) . .
C1 O1 Al1 133.91(10) . .
C18 O2 Al1 134.19(10) . .
C32 O3 Al1 125.59(10) . 2_755
C32 O3 Al1 131.86(11) . .
Al1 O3 Al1 101.52(6) 2_755 .
O1 Al1 O2 125.48(6) . .
O1 Al1 O3 115.49(6) . 2_755
O2 Al1 O3 118.98(6) . 2_755
O1 Al1 O3 97.71(5) . .
O2 Al1 O3 91.82(5) . .
O3 Al1 O3 77.26(6) 2_755 .
O1 Al1 C15 87.84(6) . .
O2 Al1 C15 86.28(6) . .
O3 Al1 C15 98.88(6) 2_755 .
O3 Al1 C15 174.20(6) . .
O1 Al1 Al1 118.28(4) . 2_755
O2 Al1 Al1 102.10(4) . 2_755
O3 Al1 Al1 39.83(3) 2_755 2_755
O3 Al1 Al1 38.66(4) . 2_755
C15 Al1 Al1 136.57(5) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.3482(19) .
C1 C2 1.419(2) .
C1 C6 1.420(2) .
C2 C3 1.398(2) .
C2 C7 1.536(2) .
C3 C4 1.392(2) .
C3 H3 0.9500 .
C4 C5 1.387(2) .
C4 C11 1.537(2) .
C5 C6 1.390(2) .
C5 H5 0.9500 .
C6 N1 1.419(2) .
C7 C8 1.528(3) .
C7 C9 1.532(3) .
C7 C10 1.538(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.528(3) .
C11 C14 1.531(2) .
C11 C13 1.533(3) .
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 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 N1 1.335(2) .
C15 N2 1.336(2) .
C15 Al1 2.0371(15) .
C16 N1 1.4803(19) .
C16 C17 1.517(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N2 1.4846(19) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 O2 1.3417(19) .
C18 C19 1.417(2) .
C18 C23 1.422(2) .
C19 C20 1.392(2) .
C19 C24 1.540(2) .
C20 C21 1.393(2) .
C20 H20 0.9500 .
C21 C22 1.387(2) .
C21 C28 1.532(2) .
C22 C23 1.386(2) .
C22 H22 0.9500 .
C23 N2 1.417(2) .
C24 C26 1.533(3) .
C24 C25 1.535(2) .
C24 C27 1.537(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.528(3) .
C28 C31 1.532(3) .
C28 C30 1.538(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 O3 1.452(2) .
C32 C34 1.490(3) .
C32 C33 1.511(3) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.358(5) .
C35 C40 1.363(4) .
C35 H35 0.9500 .
C36 C37 1.350(5) .
C36 H36 0.9500 .
C37 C38 1.356(5) .
C37 H37 0.9500 .
C38 C39 1.369(5) .
C38 H38 0.9500 .
C39 C40 1.356(4) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.387(5) .
C41 C43 1.392(4) 7_655
C41 H41 0.9500 .
C42 C43 1.358(5) .
C42 H42 0.9500 .
C43 C41 1.392(4) 7_655
C43 H43 0.9500 .
O1 Al1 1.7928(13) .
O2 Al1 1.8039(13) .
O3 Al1 1.8487(13) 2_755
O3 Al1 1.8956(11) .
Al1 O3 1.8487(13) 2_755
Al1 Al1 2.9000(9) 2_755
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -178.71(15) . .
C6 C1 C2 C3 -0.1(2) . .
O1 C1 C2 C7 1.1(2) . .
C6 C1 C2 C7 179.70(15) . .
C1 C2 C3 C4 -1.0(3) . .
C7 C2 C3 C4 179.17(16) . .
C2 C3 C4 C5 0.2(2) . .
C2 C3 C4 C11 179.89(16) . .
C3 C4 C5 C6 1.9(2) . .
C11 C4 C5 C6 -177.86(15) . .
C4 C5 C6 N1 171.37(15) . .
C4 C5 C6 C1 -3.1(3) . .
O1 C1 C6 C5 -179.33(15) . .
C2 C1 C6 C5 2.1(2) . .
O1 C1 C6 N1 6.4(2) . .
C2 C1 C6 N1 -172.15(14) . .
C3 C2 C7 C8 119.46(18) . .
C1 C2 C7 C8 -60.3(2) . .
C3 C2 C7 C9 -117.52(18) . .
C1 C2 C7 C9 62.7(2) . .
C3 C2 C7 C10 0.4(2) . .
C1 C2 C7 C10 -179.36(17) . .
C5 C4 C11 C12 168.64(16) . .
C3 C4 C11 C12 -11.1(2) . .
C5 C4 C11 C14 49.1(2) . .
C3 C4 C11 C14 -130.59(18) . .
C5 C4 C11 C13 -71.2(2) . .
C3 C4 C11 C13 109.04(19) . .
N1 C16 C17 N2 -0.02(16) . .
O2 C18 C19 C20 -179.38(14) . .
C23 C18 C19 C20 2.2(2) . .
O2 C18 C19 C24 4.0(2) . .
C23 C18 C19 C24 -174.50(14) . .
C18 C19 C20 C21 -0.6(3) . .
C24 C19 C20 C21 176.17(16) . .
C19 C20 C21 C22 -0.7(3) . .
C19 C20 C21 C28 -176.15(16) . .
C20 C21 C22 C23 0.2(2) . .
C28 C21 C22 C23 175.80(15) . .
C21 C22 C23 N2 -171.47(14) . .
C21 C22 C23 C18 1.4(2) . .
O2 C18 C23 C22 178.91(14) . .
C19 C18 C23 C22 -2.6(2) . .
O2 C18 C23 N2 -8.3(2) . .
C19 C18 C23 N2 170.12(14) . .
C20 C19 C24 C26 -111.11(19) . .
C18 C19 C24 C26 65.5(2) . .
C20 C19 C24 C25 125.11(17) . .
C18 C19 C24 C25 -58.2(2) . .
C20 C19 C24 C27 6.4(2) . .
C18 C19 C24 C27 -176.96(16) . .
C22 C21 C28 C29 48.5(2) . .
C20 C21 C28 C29 -136.2(2) . .
C22 C21 C28 C31 169.47(16) . .
C20 C21 C28 C31 -15.2(2) . .
C22 C21 C28 C30 -70.6(2) . .
C20 C21 C28 C30 104.7(2) . .
C40 C35 C36 C37 0.1(5) . .
C35 C36 C37 C38 0.3(5) . .
C36 C37 C38 C39 -0.2(4) . .
C37 C38 C39 C40 -0.1(4) . .
C38 C39 C40 C35 0.4(4) . .
C36 C35 C40 C39 -0.4(4) . .
C43 C41 C42 C43 -0.2(4) 7_655 .
C41 C42 C43 C41 0.2(4) . 7_655
N2 C15 N1 C6 163.22(14) . .
Al1 C15 N1 C6 -10.1(2) . .
N2 C15 N1 C16 -1.76(18) . .
Al1 C15 N1 C16 -175.06(11) . .
C5 C6 N1 C15 178.54(15) . .
C1 C6 N1 C15 -7.0(2) . .
C5 C6 N1 C16 -17.7(2) . .
C1 C6 N1 C16 156.77(15) . .
C17 C16 N1 C15 1.05(18) . .
C17 C16 N1 C6 -164.52(14) . .
N1 C15 N2 C23 -159.51(14) . .
Al1 C15 N2 C23 13.8(2) . .
N1 C15 N2 C17 1.74(18) . .
Al1 C15 N2 C17 175.09(11) . .
C22 C23 N2 C15 -179.00(14) . .
C18 C23 N2 C15 8.0(2) . .
C22 C23 N2 C17 21.1(2) . .
C18 C23 N2 C17 -151.91(14) . .
C16 C17 N2 C15 -1.02(17) . .
C16 C17 N2 C23 161.27(13) . .
C2 C1 O1 Al1 -166.44(12) . .
C6 C1 O1 Al1 15.0(2) . .
C19 C18 O2 Al1 163.68(12) . .
C23 C18 O2 Al1 -17.9(2) . .
C34 C32 O3 Al1 -160.39(16) . 2_755
C33 C32 O3 Al1 76.80(19) . 2_755
C34 C32 O3 Al1 5.7(3) . .
C33 C32 O3 Al1 -117.07(16) . .
C1 O1 Al1 O2 -107.74(15) . .
C1 O1 Al1 O3 74.95(16) . 2_755
C1 O1 Al1 O3 154.46(15) . .
C1 O1 Al1 C15 -23.86(15) . .
C1 O1 Al1 Al1 119.74(14) . 2_755
C18 O2 Al1 O1 114.16(14) . .
C18 O2 Al1 O3 -68.61(15) . 2_755
C18 O2 Al1 O3 -145.04(14) . .
C18 O2 Al1 C15 29.48(14) . .
C18 O2 Al1 Al1 -107.43(14) . 2_755
C32 O3 Al1 O1 64.88(16) . .
Al1 O3 Al1 O1 -126.60(6) 2_755 .
C32 O3 Al1 O2 -61.29(15) . .
Al1 O3 Al1 O2 107.22(6) 2_755 .
C32 O3 Al1 O3 179.38(13) . 2_755
Al1 O3 Al1 O3 -12.11(8) 2_755 2_755
C32 O3 Al1 Al1 -168.52(18) . 2_755
N1 C15 Al1 O1 20.52(14) . .
N2 C15 Al1 O1 -151.79(14) . .
N1 C15 Al1 O2 146.28(14) . .
N2 C15 Al1 O2 -26.02(13) . .
N1 C15 Al1 O3 -94.95(14) . 2_755
N2 C15 Al1 O3 92.75(14) . 2_755
N1 C15 Al1 Al1 -110.01(13) . 2_755
N2 C15 Al1 Al1 77.68(15) . 2_755
