#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:38:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178788 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/42/4104213.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_4104213
loop_
_publ_author_name
'Tomasz Kaczorowski'
'Iwona Justyniak'
'Teodozja Lipińska'
'Janusz Lipkowski'
'Janusz Lewiński'
_publ_contact_author
;
   Prof. Janusz Lewiński,
   Department of Chemistry
   Warsaw University of Technology
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
;
_publ_contact_author_email       lewin@ch.pw.edu.pl
_publ_contact_author_fax         '048 22 2347279'
_publ_contact_author_phone       '048 22 2347315'
_publ_section_title
;
 Metal Complexes of Cinchonine as Chiral Building Blocks: A Strategy for
 the Construction of Nanotubular Architectures and Helical Coordination
 Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5393
_journal_page_last               5395
_journal_paper_doi               10.1021/ja8098867
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C44 H50 Al N4 O3'
_chemical_formula_weight         709.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.0721(10)
_cell_length_b                   19.0721(10)
_cell_length_c                   22.4680(7)
_cell_measurement_reflns_used    34158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.108
_cell_measurement_theta_min      1.018
_cell_volume                     7077.7(6)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics
;
DIAMOND v2.1 (Brandenburg, 1999)
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565,
ORTEP III (Burnett, Johnson, 1996)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997),
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  96 frames, ω rotation 1.2° per frame (110s per frame)
  18 frames, ω rotation 1.2° per frame (110s per frame) 

;
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector 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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8573
_diffrn_reflns_theta_full        20.49
_diffrn_reflns_theta_max         20.49
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2274
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4679
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1527P)²+7.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                3965
_reflns_number_total             4679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja8098867_si_001.cif
_cod_data_source_block           shelxl
_cod_database_code               4104213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -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
C1 C 0.0000 0.3490 0.1667 0.071(3) Uani 1 2 d S
H1A H 0.0076 0.3357 0.2074 0.107 Uiso 0.50 1 calc PR
H1B H 0.0442 0.3540 0.1414 0.107 Uiso 0.50 1 calc PR
H1C H -0.0518 0.3060 0.1512 0.107 Uiso 0.50 1 calc PR
C2 C 0.1627 0.5759(4) 0.1699 0.0469(17) Uani 1 1 d .
H2 H 0.1955 0.5548 0.1502 0.056 Uiso 1 1 calc R
C3 C 0.2103(4) 0.6668(4) 0.1661(2) 0.0486(18) Uani 1 1 d .
C4 C 0.1749(5) 0.7124(5) 0.1534(3) 0.061(2) Uani 1 1 d .
H4 H 0.1179 0.6864 0.1478 0.073 Uiso 1 1 calc R
C5 C 0.2197(7) 0.7939(7) 0.1487(3) 0.079(2) Uani 1 1 d .
H5 H 0.1919 0.8221 0.1394 0.095 Uiso 1 1 calc R
C6 C 0.3393(6) 0.7943(5) 0.1663(3) 0.074(3) Uani 1 1 d .
C7 C 0.4249(8) 0.8380(6) 0.1699(3) 0.097(4) Uani 1 1 d .
H7 H 0.4535 0.8953 0.1663 0.117 Uiso 1 1 calc R
C8 C 0.4661(7) 0.7971(9) 0.1787(4) 0.103(4) Uani 1 1 d .
H8 H 0.5236 0.8262 0.1790 0.124 Uiso 1 1 calc R
C9 C 0.4259(5) 0.7153(7) 0.1871(3) 0.076(2) Uani 1 1 d .
H9 H 0.4553 0.6884 0.1953 0.091 Uiso 1 1 calc R
C10 C 0.3418(4) 0.6712(5) 0.1836(3) 0.0578(19) Uani 1 1 d .
H10 H 0.3145 0.6142 0.1893 0.069 Uiso 1 1 calc R
C11 C 0.2975(5) 0.7085(4) 0.1720(2) 0.0479(18) Uani 1 1 d .
C12 C 0.1451(4) 0.5420(4) 0.2369(3) 0.0493(17) Uani 1 1 d .
H12 H 0.1530 0.4940 0.2371 0.059 Uiso 1 1 calc R
C13 C 0.1966(4) 0.5960(5) 0.2874(3) 0.0542(18) Uani 1 1 d .
H13A H 0.2212 0.6535 0.2756 0.065 Uiso 1 1 calc R
H13B H 0.2407 0.5846 0.2966 0.065 Uiso 1 1 calc R
C14 C 0.1434(4) 0.5798(4) 0.3423(3) 0.0545(19) Uani 1 1 d .
H14 H 0.1772 0.6065 0.3782 0.065 Uiso 1 1 calc R
C15 C 0.0917(4) 0.4886(5) 0.3515(3) 0.061(2) Uani 1 1 d .
H15A H 0.0615 0.4774 0.3895 0.073 Uiso 1 1 calc R
H15B H 0.1269 0.4643 0.3538 0.073 Uiso 1 1 calc R
C16 C 0.0322(4) 0.4510(4) 0.3000(3) 0.0545(18) Uani 1 1 d .
H16A H 0.0314 0.4012 0.2865 0.065 Uiso 1 1 calc R
H16B H -0.0229 0.4359 0.3135 0.065 Uiso 1 1 calc R
C17 C 0.0451(4) 0.5776(4) 0.2689(3) 0.0520(18) Uani 1 1 d .
H17A H -0.0135 0.5592 0.2706 0.062 Uiso 1 1 calc R
H17B H 0.0703 0.6220 0.2394 0.062 Uiso 1 1 calc R
C18 C 0.0833 0.6100 0.3309 0.061(2) Uani 1 1 d .
H18 H 0.0395 0.5853 0.3615 0.073 Uiso 1 1 calc R
C19 C 0.1203(5) 0.7000(5) 0.3338(3) 0.071(2) Uani 1 1 d .
H19 H 0.1604 0.7309 0.3049 0.085 Uiso 1 1 calc R
C20 C 0.1025(7) 0.7404(7) 0.3726(6) 0.129(4) Uani 1 1 d .
H20A H 0.0628 0.7121 0.4023 0.155 Uiso 1 1 calc R
H20B H 0.1294 0.7978 0.3709 0.155 Uiso 1 1 calc R
C21 C 0.1910 0.1910 0.0000 0.114(5) Uani 1 2 d S
H21A H 0.1537 0.1940 0.0285 0.171 Uiso 0.50 1 calc PR
H21B H 0.2008 0.1470 0.0114 0.171 Uiso 0.50 1 calc PR
H21C H 0.1671 0.1806 -0.0399 0.171 Uiso 0.50 1 calc PR
C22 C 0.2988(5) 0.3558(6) 0.1128(3) 0.073(2) Uani 1 1 d .
H22 H 0.2672 0.3076 0.1389 0.088 Uiso 1 1 calc R
C23 C 0.3560 0.4244(4) 0.1525 0.064(2) Uani 1 1 d .
C24 C 0.4349(5) 0.4767(5) 0.1371(4) 0.068(2) Uani 1 1 d .
H24 H 0.4569 0.4696 0.1012 0.082 Uiso 1 1 calc R
C25 C 0.4835(7) 0.5426(7) 0.1768(5) 0.097(3) Uani 1 1 d .
H25 H 0.5364 0.5809 0.1637 0.116 Uiso 1 1 calc R
C26 C 0.3874(7) 0.5043(7) 0.2456(4) 0.080(3) Uani 1 1 d .
C27 C 0.3674 0.5199 0.3021 0.116(4) Uani 1 1 d .
H27 H 0.4047 0.5644 0.3256 0.139 Uiso 1 1 calc R
C28 C 0.2905(9) 0.4667(9) 0.3215(4) 0.122(5) Uani 1 1 d .
H28 H 0.2761 0.4747 0.3603 0.146 Uiso 1 1 calc R
C29 C 0.2310 0.4009 0.2882 0.105(4) Uani 1 1 d .
H29 H 0.1780 0.3684 0.3037 0.126 Uiso 1 1 calc R
C30 C 0.2507(6) 0.3843(6) 0.2327(3) 0.076(2) Uani 1 1 d .
H30 H 0.2122 0.3392 0.2101 0.091 Uiso 1 1 calc R
C31 C 0.3296(5) 0.4361(6) 0.2103(3) 0.067(2) Uani 1 1 d .
C32 C 0.2352(5) 0.3702(6) 0.0775(3) 0.070(2) Uani 1 1 d .
H32 H 0.1813 0.3195 0.0798 0.084 Uiso 1 1 calc R
C33 C 0.2247(7) 0.4420(7) 0.0986(3) 0.093(3) Uani 1 1 d .
H33A H 0.1785 0.4226 0.1265 0.112 Uiso 1 1 calc R
H33B H 0.2742 0.4829 0.1193 0.112 Uiso 1 1 calc R
C34 C 0.2092(7) 0.4791(7) 0.0431(3) 0.098(4) Uani 1 1 d .
H34 H 0.1898 0.5170 0.0552 0.117 Uiso 1 1 calc R
C35 C 0.1486(7) 0.4153(8) 0.0031(4) 0.113(4) Uani 1 1 d .
H35A H 0.1335 0.4404 -0.0293 0.136 Uiso 1 1 calc R
H35B H 0.0990 0.3787 0.0258 0.136 Uiso 1 1 calc R
C36 C 0.1881(6) 0.3650(8) -0.0242(4) 0.098(3) Uani 1 1 d .
H36A H 0.1490 0.3061 -0.0224 0.117 Uiso 1 1 calc R
H36B H 0.2039 0.3805 -0.0662 0.117 Uiso 1 1 calc R
C37 C 0.3241(7) 0.4678(7) 0.0023(3) 0.076(3) Uani 1 1 d .
H37A H 0.3462 0.4725 -0.0383 0.091 Uiso 1 1 calc R
H37B H 0.3686 0.4829 0.0312 0.091 Uiso 1 1 calc R
C38 C 0.2894(8) 0.5257(7) 0.0090(3) 0.102(4) Uani 1 1 d .
H38 H 0.2763 0.5367 -0.0319 0.123 Uiso 1 1 calc R
C39 C 0.3454(10) 0.6052(9) 0.0367(4) 0.111(4) Uani 1 1 d .
H39 H 0.3220 0.6332 0.0556 0.133 Uiso 1 1 calc R
C40 C 0.4221(12) 0.6386(7) 0.0369(5) 0.129(5) Uani 1 1 d .
H40A H 0.4477 0.6124 0.0185 0.155 Uiso 1 1 calc R
H40B H 0.4539 0.6896 0.0557 0.155 Uiso 1 1 calc R
O1 O 0.0899(2) 0.5452(3) 0.13857(18) 0.0536(12) Uani 1 1 d .
O2 O 0.3436(4) 0.3357(4) 0.0722(2) 0.0754(16) Uani 1 1 d .
N1 N 0.0560(3) 0.5093(3) 0.2493(2) 0.0463(14) Uani 1 1 d .
N2 N 0.2998(7) 0.8380(4) 0.1560(3) 0.091(3) Uani 1 1 d .
N3 N 0.2608(5) 0.3855(6) 0.0129(3) 0.082(2) Uani 1 1 d .
N4 N 0.4629(7) 0.5542(6) 0.2263(5) 0.106(3) Uani 1 1 d .
Al1 Al 0.0000 0.4610 0.1667 0.0482(8) Uani 1 2 d S
Al2 Al 0.3010 0.3010 0.0000 0.0791(10) Uani 1 2 d S
C50 C 0.3306(18) 0.1044(18) 0.1762(12) 0.263(11) Uiso 1 1 d D
C51 C 0.2675(19) 0.125(2) 0.1722(14) 0.298(14) Uiso 1 1 d D
C54 C 0.213(2) -0.0398(19) 0.0688(14) 0.28(2) Uiso 1 1 d D
O3 O 0.207(2) 0.0595(18) 0.1373(14) 0.272(17) Uiso 1 1 d D
C53 C 0.2464(17) 0.017(2) 0.1165(18) 0.259(18) Uiso 1 1 d D
C52 C 0.319(2) 0.0348(18) 0.1448(14) 0.203(14) Uiso 1 1 d 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'
O O 0.0106 0.0060 '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'
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
Al1 C1 H1A 109.0 . .
Al1 C1 H1B 109.0 . .
H1A C1 H1B 110.0 . .
Al1 C1 H1C 110.0 . .
H1A C1 H1C 110.0 . .
H1B C1 H1C 110.0 . .
O1 C2 C3 110.7(5) . .
O1 C2 C12 109.8(3) . .
C3 C2 C12 113.6(4) . .
O1 C2 H2 107.5 . .
C3 C2 H2 107.4 . .
C12 C2 H2 107.5 . .
C4 C3 C11 117.7(6) . .
C4 C3 C2 122.6(6) . .
C11 C3 C2 119.6(6) . .
C5 C4 C3 121.1(8) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N2 C5 C4 125.6(9) . .
N2 C5 H5 117.2 . .
C4 C5 H5 117.2 . .
N2 C6 C7 117.8(9) . .
N2 C6 C11 122.8(8) . .
C7 C6 C11 119.4(10) . .
C8 C7 C6 119.5(9) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.3 . .
C9 C8 C7 121.1(10) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.6 . .
C8 C9 C10 120.2(10) . .
C8 C9 H9 120.0 . .
C10 C9 H9 119.8 . .
C11 C10 C9 121.2(8) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C6 118.5(8) . .
C10 C11 C3 124.5(6) . .
C6 C11 C3 117.0(7) . .
N1 C12 C13 110.7(5) . .
N1 C12 C2 107.7(4) . .
C13 C12 C2 119.6(5) . .
N1 C12 H12 106.0 . .
C13 C12 H12 106.0 . .
C2 C12 H12 106.0 . .
C12 C13 C14 109.1(5) . .
C12 C13 H13A 109.9 . .
C14 C13 H13A 109.8 . .
C12 C13 H13B 109.9 . .
C14 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
C15 C14 C13 109.0(6) . .
C15 C14 C18 105.8(5) . .
C13 C14 C18 109.5(5) . .
C15 C14 H14 110.8 . .
C13 C14 H14 110.8 . .
C18 C14 H14 110.8 . .
C14 C15 C16 109.7(5) . .
C14 C15 H15A 109.7 . .
C16 C15 H15A 109.8 . .
C14 C15 H15B 109.7 . .
C16 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
N1 C16 C15 110.5(6) . .
N1 C16 H16A 109.5 . .
C15 C16 H16A 109.6 . .
N1 C16 H16B 109.6 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
N1 C17 C18 111.8(5) . .
N1 C17 H17A 109.3 . .
C18 C17 H17A 109.2 . .
N1 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C19 C18 C14 114.2(4) . .
C19 C18 C17 110.7(4) . .
C14 C18 C17 106.9(3) . .
C19 C18 H18 108.3 . .
C14 C18 H18 108.3 . .
C17 C18 H18 108.3 . .
C20 C19 C18 126.1(8) . .
C20 C19 H19 116.9 . .
C18 C19 H19 117.0 . .
C19 C20 H20A 120.0 . .
C19 C20 H20B 120.0 . .
H20A C20 H20B 120.0 . .
Al2 C21 H21A 110.0 . .
Al2 C21 H21B 109.0 . .
H21A C21 H21B 110.0 . .
Al2 C21 H21C 109.0 . .
H21A C21 H21C 109.0 . .
H21B C21 H21C 110.0 . .
O2 C22 C23 109.9(6) . .
O2 C22 C32 109.9(5) . .
C23 C22 C32 115.6(6) . .
O2 C22 H22 107.1 . .
C23 C22 H22 107.0 . .
C32 C22 H22 107.0 . .
C24 C23 C31 116.9(6) . .
C24 C23 C22 122.6(5) . .
C31 C23 C22 120.5(5) . .
C23 C24 C25 118.2(8) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
N4 C25 C24 126.2(11) . .
N4 C25 H25 116.9 . .
C24 C25 H25 116.9 . .
N4 C26 C27 116.9(9) . .
N4 C26 C31 121.6(8) . .
C27 C26 C31 121.5(10) . .
C28 C27 C26 115.7(7) . .
C28 C27 H27 122.1 . .
C26 C27 H27 122.1 . .
C27 C28 C29 125.2(8) . .
C27 C28 H28 117.4 . .
C29 C28 H28 117.4 . .
C30 C29 C28 119.4(7) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C29 C30 C31 118.4(8) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
C30 C31 C23 122.7(7) . .
C30 C31 C26 119.8(7) . .
C23 C31 C26 117.5(8) . .
N3 C32 C33 107.2(7) . .
N3 C32 C22 108.2(5) . .
C33 C32 C22 116.5(7) . .
N3 C32 H32 108.3 . .
C33 C32 H32 108.2 . .
C22 C32 H32 108.2 . .
C34 C33 C32 107.3(6) . .
C34 C33 H33A 110.2 . .
C32 C33 H33A 110.2 . .
C34 C33 H33B 110.3 . .
C32 C33 H33B 110.3 . .
H33A C33 H33B 108.5 . .
C35 C34 C33 111.3(10) . .
C35 C34 C38 108.3(7) . .
C33 C34 C38 107.9(7) . .
C35 C34 H34 109.8 . .
C33 C34 H34 109.8 . .
C38 C34 H34 109.8 . .
C34 C35 C36 108.3(8) . .
C34 C35 H35A 110.1 . .
C36 C35 H35A 110.1 . .
C34 C35 H35B 110.0 . .
C36 C35 H35B 109.9 . .
H35A C35 H35B 108.4 . .
N3 C36 C35 106.4(7) . .
N3 C36 H36A 110.6 . .
C35 C36 H36A 110.6 . .
N3 C36 H36B 110.3 . .
C35 C36 H36B 110.4 . .
H36A C36 H36B 108.6 . .
N3 C37 C38 109.6(9) . .
N3 C37 H37A 109.8 . .
C38 C37 H37A 109.8 . .
N3 C37 H37B 109.8 . .
C38 C37 H37B 109.8 . .
H37A C37 H37B 108.2 . .
C39 C38 C34 112.4(8) . .
C39 C38 C37 114.9(10) . .
C34 C38 C37 107.0(9) . .
C39 C38 H38 107.4 . .
C34 C38 H38 107.4 . .
C37 C38 H38 107.4 . .
C40 C39 C38 125.0(10) . .
C40 C39 H39 117.5 . .
C38 C39 H39 117.5 . .
C39 C40 H40A 120.0 . .
C39 C40 H40B 120.0 . .
H40A C40 H40B 120.0 . .
C2 O1 Al1 120.5(3) . .
C22 O2 Al2 117.2(5) . .
C17 N1 C16 107.6(5) . .
C17 N1 C12 108.3(5) . .
C16 N1 C12 107.9(5) . .
C17 N1 Al1 112.4(4) . .
C16 N1 Al1 116.5(4) . .
C12 N1 Al1 103.7(3) . .
C5 N2 C6 115.7(7) . .
C37 N3 C36 110.8(8) . .
C37 N3 C32 112.5(7) . .
C36 N3 C32 108.5(7) . .
C37 N3 Al2 112.3(5) . .
C36 N3 Al2 111.4(6) . .
C32 N3 Al2 100.9(5) . .
C25 N4 C26 119.2(10) . .
O1 Al1 O1 130.2(3) 5 .
O1 Al1 N1 88.66(19) 5 .
O1 Al1 N1 82.47(18) . .
O1 Al1 N1 82.47(18) 5 5
O1 Al1 N1 88.65(19) . 5
N1 Al1 N1 158.9(3) . 5
O1 Al1 C1 114.90(16) 5 .
O1 Al1 C1 114.90(16) . .
N1 Al1 C1 100.57(14) . .
N1 Al1 C1 100.57(14) 5 .
O2 Al2 O2 131.3(4) . 6
O2 Al2 C21 114.36(19) . .
O2 Al2 C21 114.36(19) 6 .
O2 Al2 N3 88.4(2) . 6
O2 Al2 N3 82.2(2) 6 6
C21 Al2 N3 101.5(3) . 6
O2 Al2 N3 82.2(2) . .
O2 Al2 N3 88.4(2) 6 .
C21 Al2 N3 101.5(3) . .
N3 Al2 N3 157.0(5) 6 .
C52 C50 C51 118(3) . .
O3 C51 C50 102(3) . .
C53 O3 C51 104(4) . .
C52 C53 O3 117(4) . .
C52 C53 C54 122(2) . .
O3 C53 C54 121(2) . .
C53 C52 C50 97(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Al1 2.13607(12) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 O1 1.398(4) .
C2 C3 1.504(9) .
C2 C12 1.607(7) .
C2 H2 1.0000 .
C3 C4 1.373(10) .
C3 C11 1.448(10) .
C4 C5 1.351(12) .
C4 H4 0.9500 .
C5 N2 1.335(12) .
C5 H5 0.9500 .
C6 N2 1.394(13) .
C6 C7 1.415(15) .
C6 C11 1.423(11) .
C7 C8 1.371(16) .
C7 H7 0.9500 .
C8 C9 1.363(15) .
C8 H8 0.9500 .
C9 C10 1.392(11) .
C9 H9 0.9500 .
C10 C11 1.374(10) .
C10 H10 0.9500 .
C12 N1 1.514(8) .
C12 C13 1.517(9) .
C12 H12 1.0000 .
C13 C14 1.527(9) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.526(10) .
C14 C18 1.538(8) .
C14 H14 1.0000 .
C15 C16 1.526(10) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N1 1.494(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N1 1.484(8) .
C17 C18 1.550(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.496(9) .
C18 H18 1.0000 .
C19 C20 1.316(13) .
C19 H19 0.9500 .
C20 H20A 0.9500 .
C20 H20B 0.9500 .
C21 Al2 2.09790(10) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 O2 1.427(8) .
C22 C23 1.506(10) .
C22 C32 1.584(11) .
C22 H22 1.0000 .
C23 C24 1.369(9) .
C23 C31 1.450(7) .
C24 C25 1.439(14) .
C24 H24 0.9500 .
C25 N4 1.237(13) .
C25 H25 0.9500 .
C26 N4 1.340(14) .
C26 C27 1.400(9) .
C26 C31 1.450(13) .
C27 C28 1.371(16) .
C27 H27 0.9500 .
C28 C29 1.413(14) .
C28 H28 0.9500 .
C29 C30 1.384(7) .
C29 H29 0.9500 .
C30 C31 1.417(12) .
C30 H30 0.9500 .
C32 N3 1.512(10) .
C32 C33 1.554(12) .
C32 H32 1.0000 .
C33 C34 1.535(11) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.489(15) .
C34 C38 1.536(15) .
C34 H34 1.0000 .
C35 C36 1.608(12) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 N3 1.493(11) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 N3 1.443(12) .
C37 C38 1.554(11) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.485(17) .
C38 H38 1.0000 .
C39 C40 1.271(18) .
C39 H39 0.9500 .
C40 H40A 0.9500 .
C40 H40B 0.9500 .
O1 Al1 1.779(4) .
O2 Al2 1.788(5) .
N1 Al1 2.110(5) .
N3 Al2 2.123(7) .
Al1 O1 1.779(4) 5
Al1 N1 2.110(5) 5
Al2 O2 1.788(5) 6
Al2 N3 2.123(7) 6
C50 C52 1.421(10) .
C50 C51 1.448(10) .
C51 O3 1.440(10) .
C54 C53 1.43(3) .
O3 C53 1.427(10) .
C53 C52 1.410(10) .
