#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/20/1512019.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_1512019
loop_
_publ_author_name
'Reisberg, Solomon H.'
'Hurley, Harry J.'
'Mathers, Robert T.'
'Tanski, Joseph M.'
'Getzler, Yutan D. Y. L.'
_publ_contact_author             'Yutan Getzler'
_publ_section_title
;
 Lactide Cyclopolymerization Kinetics, X-ray Structure, and Solution
 Dynamics of (tBu-SalAmEE)Al and a Cautionary Tale Of Polymetalate
 Formation
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              3273
_journal_paper_doi               10.1021/ma400046x
_journal_volume                  46
_journal_year                    2013
_chemical_formula_moiety         'C74 H122 Al4 N2 O8, 2(C7 H8)'
_chemical_formula_sum            'C88 H138 Al4 N2 O8'
_chemical_formula_weight         1459.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.3350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7323(7)
_cell_length_b                   25.4667(11)
_cell_length_c                   11.7586(5)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.41
_cell_volume                     4520.9(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            72920
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9699
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         13803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+1.2281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                9969
_reflns_number_total             13803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma400046x_si_002.cif
_cod_data_source_block           yg1519al
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1512019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.88468(2) 0.537666(14) 0.26130(3) 0.01927(8) Uani 1 1 d .
Al2 Al 0.54828(2) 0.540406(14) 0.45406(3) 0.02045(8) Uani 1 1 d .
O1 O 0.81951(6) 0.57993(3) 0.15595(8) 0.02207(18) Uani 1 1 d .
O2 O 0.99674(6) 0.53854(3) 0.26813(8) 0.02382(19) Uani 1 1 d .
O3 O 0.69393(6) 0.52337(4) 0.48761(8) 0.02444(19) Uani 1 1 d .
O4 O 0.56405(6) 0.47535(4) 0.52503(9) 0.0271(2) Uani 1 1 d .
N N 0.88960(6) 0.58070(4) 0.40586(9) 0.0192(2) Uani 1 1 d .
C1 C 0.75744(8) 0.61362(5) 0.17392(10) 0.0189(2) Uani 1 1 d .
C2 C 0.67347(8) 0.61906(5) 0.09012(11) 0.0208(2) Uani 1 1 d .
C3 C 0.64848(9) 0.58693(5) -0.02500(11) 0.0271(3) Uani 1 1 d .
C4 C 0.65327(11) 0.52780(6) 0.00341(14) 0.0368(3) Uani 1 1 d .
H4A H 0.6141 0.5197 0.0528 0.055 Uiso 1 1 calc R
H4B H 0.7143 0.5183 0.0461 0.055 Uiso 1 1 calc R
H4C H 0.6345 0.5077 -0.0706 0.055 Uiso 1 1 calc R
C5 C 0.71183(11) 0.60061(6) -0.09883(12) 0.0367(3) Uani 1 1 d .
H5A H 0.7047 0.6377 -0.1219 0.055 Uiso 1 1 calc R
H5B H 0.6982 0.5786 -0.1701 0.055 Uiso 1 1 calc R
H5C H 0.7730 0.5943 -0.0516 0.055 Uiso 1 1 calc R
C6 C 0.55352(10) 0.59848(6) -0.10120(13) 0.0380(3) Uani 1 1 d .
H6A H 0.5477 0.6360 -0.1207 0.057 Uiso 1 1 calc R
H6B H 0.5115 0.5889 -0.0570 0.057 Uiso 1 1 calc R
H6C H 0.5409 0.5779 -0.1745 0.057 Uiso 1 1 calc R
C7 C 0.61426(8) 0.65429(5) 0.11786(11) 0.0224(2) Uani 1 1 d .
H7A H 0.5580 0.6587 0.0619 0.027 Uiso 1 1 calc R
C8 C 0.63237(8) 0.68359(5) 0.22276(11) 0.0212(2) Uani 1 1 d .
C9 C 0.56153(9) 0.71988(5) 0.24624(12) 0.0259(3) Uani 1 1 d .
C10 C 0.54110(10) 0.76416(6) 0.15480(14) 0.0344(3) Uani 1 1 d .
H10A H 0.5168 0.7493 0.0754 0.052 Uiso 1 1 calc R
H10B H 0.5957 0.7834 0.1581 0.052 Uiso 1 1 calc R
H10C H 0.4977 0.7882 0.1723 0.052 Uiso 1 1 calc R
C11 C 0.47657(10) 0.68860(6) 0.23858(17) 0.0420(4) Uani 1 1 d .
H11A H 0.4543 0.6733 0.1593 0.063 Uiso 1 1 calc R
H11B H 0.4316 0.7121 0.2538 0.063 Uiso 1 1 calc R
H11C H 0.4896 0.6605 0.2978 0.063 Uiso 1 1 calc R
C12 C 0.59243(12) 0.74493(7) 0.36933(14) 0.0410(4) Uani 1 1 d .
H12A H 0.6453 0.7663 0.3750 0.061 Uiso 1 1 calc R
H12B H 0.6066 0.7173 0.4297 0.061 Uiso 1 1 calc R
H12C H 0.5452 0.7672 0.3821 0.061 Uiso 1 1 calc R
C13 C 0.71576(8) 0.67751(5) 0.30218(11) 0.0212(2) Uani 1 1 d .
H13A H 0.7310 0.6972 0.3737 0.025 Uiso 1 1 calc R
C14 C 0.77745(8) 0.64302(5) 0.27877(11) 0.0197(2) Uani 1 1 d .
C15 C 0.86664(8) 0.63687(5) 0.36752(11) 0.0218(2) Uani 1 1 d .
H15A H 0.8680 0.6582 0.4383 0.026 Uiso 1 1 calc R
H15B H 0.9125 0.6508 0.3327 0.026 Uiso 1 1 calc R
C16 C 0.98450(8) 0.58011(5) 0.48306(11) 0.0219(2) Uani 1 1 d .
H16A H 0.9887 0.6018 0.5543 0.026 Uiso 1 1 calc R
H16B H 1.0006 0.5437 0.5100 0.026 Uiso 1 1 calc R
C17 C 1.05066(8) 0.60017(5) 0.42233(11) 0.0205(2) Uani 1 1 d .
C18 C 1.05494(8) 0.57734(5) 0.31529(11) 0.0208(2) Uani 1 1 d .
C19 C 1.11900(8) 0.59454(5) 0.26042(11) 0.0217(2) Uani 1 1 d .
C20 C 1.12639(9) 0.56899(5) 0.14470(12) 0.0267(3) Uani 1 1 d .
C21 C 1.04057(11) 0.57832(7) 0.04481(13) 0.0378(3) Uani 1 1 d .
H21A H 0.9901 0.5643 0.0686 0.057 Uiso 1 1 calc R
H21B H 1.0446 0.5605 -0.0274 0.057 Uiso 1 1 calc R
H21C H 1.0324 0.6161 0.0296 0.057 Uiso 1 1 calc R
C22 C 1.20331(11) 0.59198(6) 0.10396(14) 0.0361(3) Uani 1 1 d .
H22A H 1.1935 0.6296 0.0885 0.054 Uiso 1 1 calc R
H22B H 1.2065 0.5742 0.0313 0.054 Uiso 1 1 calc R
H22C H 1.2590 0.5867 0.1661 0.054 Uiso 1 1 calc R
C23 C 1.14305(10) 0.50961(5) 0.16312(14) 0.0326(3) Uani 1 1 d .
H23A H 1.0938 0.4935 0.1861 0.049 Uiso 1 1 calc R
H23B H 1.1983 0.5038 0.2258 0.049 Uiso 1 1 calc R
H23C H 1.1477 0.4937 0.0892 0.049 Uiso 1 1 calc R
C24 C 1.17532(8) 0.63523(5) 0.31612(12) 0.0235(2) Uani 1 1 d .
H24A H 1.2184 0.6474 0.2798 0.028 Uiso 1 1 calc R
C25 C 1.17192(8) 0.65897(5) 0.42187(12) 0.0240(3) Uani 1 1 d .
C26 C 1.23446(9) 0.70320(6) 0.48278(14) 0.0329(3) Uani 1 1 d .
C27 C 1.18074(13) 0.75093(7) 0.4995(2) 0.0543(5) Uani 1 1 d .
H27A H 1.1457 0.7638 0.4219 0.081 Uiso 1 1 calc R
H27B H 1.2210 0.7787 0.5404 0.081 Uiso 1 1 calc R
H27C H 1.1410 0.7410 0.5469 0.081 Uiso 1 1 calc R
C28 C 1.28951(11) 0.68409(8) 0.60668(16) 0.0464(4) Uani 1 1 d .
H28A H 1.3266 0.6543 0.5977 0.070 Uiso 1 1 calc R
H28B H 1.2495 0.6731 0.6527 0.070 Uiso 1 1 calc R
H28C H 1.3273 0.7128 0.6480 0.070 Uiso 1 1 calc R
C29 C 1.29931(12) 0.71906(7) 0.41353(17) 0.0463(4) Uani 1 1 d .
H29A H 1.2662 0.7313 0.3344 0.069 Uiso 1 1 calc R
H29B H 1.3357 0.6887 0.4061 0.069 Uiso 1 1 calc R
H29C H 1.3376 0.7474 0.4556 0.069 Uiso 1 1 calc R
C30 C 1.10818(8) 0.64046(5) 0.47376(11) 0.0229(2) Uani 1 1 d .
H30A H 1.1040 0.6557 0.5457 0.027 Uiso 1 1 calc R
C31 C 0.83395(8) 0.56035(5) 0.48081(11) 0.0238(3) Uani 1 1 d .
H31A H 0.8371 0.5856 0.5459 0.029 Uiso 1 1 calc R
H31B H 0.8594 0.5267 0.5171 0.029 Uiso 1 1 calc R
C32 C 0.73673(8) 0.55154(5) 0.41355(12) 0.0246(3) Uani 1 1 d .
H32A H 0.7070 0.5858 0.3907 0.030 Uiso 1 1 calc R
H32B H 0.7325 0.5312 0.3404 0.030 Uiso 1 1 calc R
C33 C 0.70296(9) 0.46716(5) 0.48713(14) 0.0309(3) Uani 1 1 d .
H33A H 0.7654 0.4565 0.5220 0.037 Uiso 1 1 calc R
H33B H 0.6819 0.4531 0.4055 0.037 Uiso 1 1 calc R
C34 C 0.64553(9) 0.44822(6) 0.56209(14) 0.0316(3) Uani 1 1 d .
H34A H 0.6355 0.4099 0.5518 0.038 Uiso 1 1 calc R
H34B H 0.6748 0.4554 0.6468 0.038 Uiso 1 1 calc R
C35 C 0.57884(10) 0.60538(5) 0.54569(13) 0.0299(3) Uani 1 1 d .
H35A H 0.5271 0.6286 0.5280 0.045 Uiso 1 1 calc R
H35B H 0.6276 0.6229 0.5244 0.045 Uiso 1 1 calc R
H35C H 0.5970 0.5971 0.6305 0.045 Uiso 1 1 calc R
C36 C 0.52585(9) 0.54001(6) 0.28081(12) 0.0303(3) Uani 1 1 d .
H36A H 0.4630 0.5470 0.2430 0.045 Uiso 1 1 calc R
H36B H 0.5415 0.5056 0.2554 0.045 Uiso 1 1 calc R
H36C H 0.5619 0.5672 0.2578 0.045 Uiso 1 1 calc R
C37 C 0.84443(9) 0.46528(5) 0.26298(12) 0.0272(3) Uani 1 1 d .
H37A H 0.8798 0.4424 0.2272 0.041 Uiso 1 1 calc R
H37B H 0.7819 0.4628 0.2177 0.041 Uiso 1 1 calc R
H37C H 0.8513 0.4543 0.3450 0.041 Uiso 1 1 calc R
C1S C 0.0823(2) 0.29493(9) 0.9217(3) 0.0941(10) Uani 1 1 d .
H1SA H 0.1358 0.3165 0.9336 0.141 Uiso 1 1 calc R
H1SB H 0.0731 0.2866 0.9988 0.141 Uiso 1 1 calc R
H1SC H 0.0311 0.3144 0.8735 0.141 Uiso 1 1 calc R
C2S C 0.09316(13) 0.24481(7) 0.85926(16) 0.0459(4) Uani 1 1 d .
C3S C 0.17561(12) 0.22782(8) 0.85543(15) 0.0489(4) Uani 1 1 d .
H3SA H 0.2265 0.2481 0.8927 0.059 Uiso 1 1 calc R
C4S C 0.18506(14) 0.18199(9) 0.79847(17) 0.0557(5) Uani 1 1 d .
H4SA H 0.2424 0.1708 0.7974 0.067 Uiso 1 1 calc R
C5S C 0.11231(16) 0.15224(8) 0.74310(17) 0.0564(5) Uani 1 1 d .
H5SA H 0.1192 0.1206 0.7039 0.068 Uiso 1 1 calc R
C6S C 0.02984(15) 0.16862(8) 0.74495(17) 0.0559(5) Uani 1 1 d .
H6SA H -0.0209 0.1484 0.7066 0.067 Uiso 1 1 calc R
C7S C 0.02044(13) 0.21460(8) 0.80273(17) 0.0499(4) Uani 1 1 d .
H7SA H -0.0370 0.2257 0.8036 0.060 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
_geom_angle_site_symmetry_3
O1 Al1 O2 114.24(5) . .
O1 Al1 C37 117.62(5) . .
O2 Al1 C37 109.80(5) . .
O1 Al1 N 98.04(4) . .
O2 Al1 N 99.01(4) . .
C37 Al1 N 116.30(5) . .
O4 Al2 O4 76.25(4) . 3_666
O4 Al2 C35 122.01(6) . .
O4 Al2 C35 101.59(6) 3_666 .
O4 Al2 C36 115.27(6) . .
O4 Al2 C36 103.36(5) 3_666 .
C35 Al2 C36 121.24(6) . .
O4 Al2 O3 75.32(4) . .
O4 Al2 O3 151.12(4) 3_666 .
C35 Al2 O3 89.21(5) . .
C36 Al2 O3 93.31(5) . .
O4 Al2 Al2 38.78(3) . 3_666
O4 Al2 Al2 37.47(3) 3_666 3_666
C35 Al2 Al2 117.49(5) . 3_666
C36 Al2 Al2 114.61(5) . 3_666
O3 Al2 Al2 113.94(3) . 3_666
C1 O1 Al1 125.75(8) . .
C18 O2 Al1 125.92(8) . .
C32 O3 C33 115.57(10) . .
C32 O3 Al2 115.15(7) . .
C33 O3 Al2 106.70(7) . .
C34 O4 Al2 125.10(8) . .
C34 O4 Al2 130.92(8) . 3_666
Al2 O4 Al2 103.75(4) . 3_666
C31 N C15 111.86(10) . .
C31 N C16 106.54(9) . .
C15 N C16 107.50(9) . .
C31 N Al1 114.82(8) . .
C15 N Al1 108.37(7) . .
C16 N Al1 107.42(7) . .
O1 C1 C14 118.71(11) . .
O1 C1 C2 121.59(11) . .
C14 C1 C2 119.70(11) . .
C7 C2 C1 116.97(11) . .
C7 C2 C3 121.75(11) . .
C1 C2 C3 121.27(11) . .
C5 C3 C2 109.37(12) . .
C5 C3 C6 107.81(12) . .
C2 C3 C6 112.17(11) . .
C5 C3 C4 110.17(12) . .
C2 C3 C4 110.20(11) . .
C6 C3 C4 107.07(12) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 C8 124.34(11) . .
C2 C7 H7A 117.8 . .
C8 C7 H7A 117.8 . .
C13 C8 C7 116.91(11) . .
C13 C8 C9 122.95(11) . .
C7 C8 C9 120.14(11) . .
C10 C9 C12 107.81(12) . .
C10 C9 C8 109.76(10) . .
C12 C9 C8 111.61(11) . .
C10 C9 C11 109.51(12) . .
C12 C9 C11 108.12(12) . .
C8 C9 C11 109.97(11) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 C14 121.10(11) . .
C8 C13 H13A 119.5 . .
C14 C13 H13A 119.5 . .
C13 C14 C1 120.96(11) . .
C13 C14 C15 119.67(11) . .
C1 C14 C15 119.37(11) . .
C14 C15 N 113.80(10) . .
C14 C15 H15A 108.8 . .
N C15 H15A 108.8 . .
C14 C15 H15B 108.8 . .
N C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C17 C16 N 114.12(10) . .
C17 C16 H16A 108.7 . .
N C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
N C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C30 C17 C18 120.41(11) . .
C30 C17 C16 119.75(11) . .
C18 C17 C16 119.83(11) . .
O2 C18 C17 118.11(11) . .
O2 C18 C19 121.78(11) . .
C17 C18 C19 120.10(11) . .
C24 C19 C18 117.08(11) . .
C24 C19 C20 122.01(11) . .
C18 C19 C20 120.90(11) . .
C22 C20 C21 107.58(12) . .
C22 C20 C23 107.47(11) . .
C21 C20 C23 109.71(12) . .
C22 C20 C19 112.06(11) . .
C21 C20 C19 109.93(11) . .
C23 C20 C19 110.02(11) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C19 123.98(12) . .
C25 C24 H24A 118.0 . .
C19 C24 H24A 118.0 . .
C30 C25 C24 117.09(11) . .
C30 C25 C26 119.31(12) . .
C24 C25 C26 123.59(12) . .
C27 C26 C29 109.59(14) . .
C27 C26 C25 109.86(12) . .
C29 C26 C25 112.46(12) . .
C27 C26 C28 108.22(15) . .
C29 C26 C28 107.68(13) . .
C25 C26 C28 108.91(12) . .
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 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C17 C30 C25 121.32(12) . .
C17 C30 H30A 119.3 . .
C25 C30 H30A 119.3 . .
N C31 C32 114.31(10) . .
N C31 H31A 108.7 . .
C32 C31 H31A 108.7 . .
N C31 H31B 108.7 . .
C32 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
O3 C32 C31 109.38(10) . .
O3 C32 H32A 109.8 . .
C31 C32 H32A 109.8 . .
O3 C32 H32B 109.8 . .
C31 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
O3 C33 C34 103.87(11) . .
O3 C33 H33A 111.0 . .
C34 C33 H33A 111.0 . .
O3 C33 H33B 111.0 . .
C34 C33 H33B 111.0 . .
H33A C33 H33B 109.0 . .
O4 C34 C33 107.71(11) . .
O4 C34 H34A 110.2 . .
C33 C34 H34A 110.2 . .
O4 C34 H34B 110.2 . .
C33 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
Al2 C35 H35A 109.5 . .
Al2 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Al2 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Al2 C36 H36A 109.5 . .
Al2 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Al2 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Al1 C37 H37A 109.5 . .
Al1 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
Al1 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C3S C2S C7S 117.89(17) . .
C3S C2S C1S 121.2(2) . .
C7S C2S C1S 120.9(2) . .
C4S C3S C2S 120.90(18) . .
C4S C3S H3SA 119.5 . .
C2S C3S H3SA 119.5 . .
C5S C4S C3S 120.60(18) . .
C5S C4S H4SA 119.7 . .
C3S C4S H4SA 119.7 . .
C6S C5S C4S 119.43(18) . .
C6S C5S H5SA 120.3 . .
C4S C5S H5SA 120.3 . .
C5S C6S C7S 119.92(19) . .
C5S C6S H6SA 120.0 . .
C7S C6S H6SA 120.0 . .
C6S C7S C2S 121.24(18) . .
C6S C7S H7SA 119.4 . .
C2S C7S H7SA 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.7407(9) .
Al1 O2 1.7423(9) .
Al1 C37 1.9511(13) .
Al1 N 2.0055(11) .
Al2 O4 1.8403(10) .
Al2 O4 1.8945(9) 3_666
Al2 C35 1.9593(14) .
Al2 C36 1.9673(15) .
Al2 O3 2.2552(9) .
Al2 Al2 2.9383(7) 3_666
O1 C1 1.3604(14) .
O2 C18 1.3551(14) .
O3 C32 1.4340(15) .
O3 C33 1.4387(16) .
O4 C34 1.4128(15) .
O4 Al2 1.8945(9) 3_666
N C31 1.4987(15) .
N C15 1.5126(16) .
N C16 1.5137(15) .
C1 C14 1.4004(17) .
C1 C2 1.4153(17) .
C2 C7 1.3965(17) .
C2 C3 1.5353(17) .
C3 C5 1.535(2) .
C3 C6 1.5389(19) .
C3 C4 1.540(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.4006(18) .
C7 H7A 0.9500 .
C8 C13 1.3886(18) .
C8 C9 1.5315(17) .
C9 C10 1.5286(18) .
C9 C12 1.531(2) .
C9 C11 1.537(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.3926(16) .
C13 H13A 0.9500 .
C14 C15 1.5028(17) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.5074(17) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C30 1.3890(17) .
C17 C18 1.4052(17) .
C18 C19 1.4106(17) .
C19 C24 1.4005(18) .
C19 C20 1.5419(18) .
C20 C22 1.537(2) .
C20 C21 1.538(2) .
C20 C23 1.5397(19) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.3971(18) .
C24 H24A 0.9500 .
C25 C30 1.3944(17) .
C25 C26 1.5340(18) .
C26 C27 1.525(2) .
C26 C29 1.528(2) .
C26 C28 1.549(2) .
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 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9500 .
C31 C32 1.5280(17) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.5078(19) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C1S C2S 1.506(3) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S C3S 1.380(3) .
C2S C7S 1.384(3) .
C3S C4S 1.374(3) .
C3S H3SA 0.9500 .
C4S C5S 1.374(3) .
C4S H4SA 0.9500 .
C5S C6S 1.369(3) .
C5S H5SA 0.9500 .
C6S C7S 1.382(3) .
C6S H6SA 0.9500 .
C7S H7SA 0.9500 .
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
O2 Al1 O1 C1 -133.16(9) . .
C37 Al1 O1 C1 95.93(11) . .
N Al1 O1 C1 -29.45(10) . .
O1 Al1 O2 C18 73.83(11) . .
C37 Al1 O2 C18 -151.54(10) . .
N Al1 O2 C18 -29.27(11) . .
O4 Al2 O3 C32 157.17(9) . .
O4 Al2 O3 C32 167.62(10) 3_666 .
C35 Al2 O3 C32 -79.35(9) . .
C36 Al2 O3 C32 41.89(9) . .
Al2 Al2 O3 C32 160.72(8) 3_666 .
O4 Al2 O3 C33 27.47(9) . .
O4 Al2 O3 C33 37.93(14) 3_666 .
C35 Al2 O3 C33 150.95(9) . .
C36 Al2 O3 C33 -87.80(9) . .
Al2 Al2 O3 C33 31.02(9) 3_666 .
O4 Al2 O4 C34 -175.05(14) 3_666 .
C35 Al2 O4 C34 -79.83(13) . .
C36 Al2 O4 C34 86.46(13) . .
O3 Al2 O4 C34 -0.23(11) . .
Al2 Al2 O4 C34 -175.05(14) 3_666 .
O4 Al2 O4 Al2 0.0 3_666 3_666
C35 Al2 O4 Al2 95.22(7) . 3_666
C36 Al2 O4 Al2 -98.49(6) . 3_666
O3 Al2 O4 Al2 174.82(6) . 3_666
O1 Al1 N C31 106.10(8) . .
O2 Al1 N C31 -137.65(8) . .
C37 Al1 N C31 -20.21(10) . .
O1 Al1 N C15 -19.76(8) . .
O2 Al1 N C15 96.49(8) . .
C37 Al1 N C15 -146.07(8) . .
O1 Al1 N C16 -135.62(7) . .
O2 Al1 N C16 -19.37(8) . .
C37 Al1 N C16 98.07(8) . .
Al1 O1 C1 C14 43.27(15) . .
Al1 O1 C1 C2 -136.03(10) . .
O1 C1 C2 C7 179.28(11) . .
C14 C1 C2 C7 -0.01(17) . .
O1 C1 C2 C3 0.23(18) . .
C14 C1 C2 C3 -179.07(11) . .
C7 C2 C3 C5 119.40(13) . .
C1 C2 C3 C5 -61.59(15) . .
C7 C2 C3 C6 -0.16(18) . .
C1 C2 C3 C6 178.85(12) . .
C7 C2 C3 C4 -119.35(14) . .
C1 C2 C3 C4 59.66(16) . .
C1 C2 C7 C8 -0.85(19) . .
C3 C2 C7 C8 178.20(12) . .
C2 C7 C8 C13 1.44(19) . .
C2 C7 C8 C9 -178.03(12) . .
C13 C8 C9 C10 115.77(14) . .
C7 C8 C9 C10 -64.79(16) . .
C13 C8 C9 C12 -3.69(18) . .
C7 C8 C9 C12 175.75(12) . .
C13 C8 C9 C11 -123.69(14) . .
C7 C8 C9 C11 55.75(16) . .
C7 C8 C13 C14 -1.18(18) . .
C9 C8 C13 C14 178.28(11) . .
C8 C13 C14 C1 0.41(18) . .
C8 C13 C14 C15 -179.14(11) . .
O1 C1 C14 C13 -179.10(11) . .
C2 C1 C14 C13 0.21(18) . .
O1 C1 C14 C15 0.45(17) . .
C2 C1 C14 C15 179.77(11) . .
C13 C14 C15 N 125.26(12) . .
C1 C14 C15 N -54.30(15) . .
C31 N C15 C14 -69.92(13) . .
C16 N C15 C14 173.46(10) . .
Al1 N C15 C14 57.65(11) . .
C31 N C16 C17 -179.26(10) . .
C15 N C16 C17 -59.20(13) . .
Al1 N C16 C17 57.23(11) . .
N C16 C17 C30 125.75(12) . .
N C16 C17 C18 -55.48(15) . .
Al1 O2 C18 C17 41.78(15) . .
Al1 O2 C18 C19 -138.79(10) . .
C30 C17 C18 O2 -179.32(11) . .
C16 C17 C18 O2 1.93(17) . .
C30 C17 C18 C19 1.24(18) . .
C16 C17 C18 C19 -177.52(11) . .
O2 C18 C19 C24 179.40(11) . .
C17 C18 C19 C24 -1.17(17) . .
O2 C18 C19 C20 -1.05(18) . .
C17 C18 C19 C20 178.37(11) . .
C24 C19 C20 C22 2.25(18) . .
C18 C19 C20 C22 -177.28(12) . .
C24 C19 C20 C21 -117.33(14) . .
C18 C19 C20 C21 63.14(16) . .
C24 C19 C20 C23 121.75(13) . .
C18 C19 C20 C23 -57.78(15) . .
C18 C19 C24 C25 0.56(19) . .
C20 C19 C24 C25 -178.99(12) . .
C19 C24 C25 C30 0.03(19) . .
C19 C24 C25 C26 179.43(13) . .
C30 C25 C26 C27 -57.04(19) . .
C24 C25 C26 C27 123.57(16) . .
C30 C25 C26 C29 -179.39(14) . .
C24 C25 C26 C29 1.2(2) . .
C30 C25 C26 C28 61.33(17) . .
C24 C25 C26 C28 -118.06(15) . .
C18 C17 C30 C25 -0.63(19) . .
C16 C17 C30 C25 178.13(12) . .
C24 C25 C30 C17 -0.01(19) . .
C26 C25 C30 C17 -179.43(12) . .
C15 N C31 C32 70.02(13) . .
C16 N C31 C32 -172.78(11) . .
Al1 N C31 C32 -54.01(13) . .
C33 O3 C32 C31 -84.56(14) . .
Al2 O3 C32 C31 150.23(8) . .
N C31 C32 O3 169.51(10) . .
C32 O3 C33 C34 -174.99(11) . .
Al2 O3 C33 C34 -45.53(12) . .
Al2 O4 C34 C33 -25.86(17) . .
Al2 O4 C34 C33 160.50(10) 3_666 .
O3 C33 C34 O4 46.19(15) . .
C7S C2S C3S C4S -0.8(3) . .
C1S C2S C3S C4S 179.88(19) . .
C2S C3S C4S C5S 0.5(3) . .
C3S C4S C5S C6S 0.0(3) . .
C4S C5S C6S C7S -0.3(3) . .
C5S C6S C7S C2S 0.1(3) . .
C3S C2S C7S C6S 0.5(3) . .
C1S C2S C7S C6S 179.8(2) . .
