#------------------------------------------------------------------------------
#$Date: 2017-03-29 05:31:29 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/26/7042617.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_7042617
loop_
_publ_author_name
'Xu, Ya'
'Yuan, Dan'
'Wang, Yaorong'
'Yao, Yingming'
_publ_section_title
;
 Aluminum complexes derived from a hexadentate salen-type Schiff base:
 synthesis, structure, and catalysis for cyclic carbonate synthesis
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00789B
_journal_year                    2017
_chemical_formula_moiety         '4(C45 H57 Al N2 O4), C4H8O, 0.5(C6H14)'
_chemical_formula_sum            'C187 H243 Al4 N8 O17'
_chemical_formula_weight         2982.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.953(4)
_cell_angle_beta                 111.549(4)
_cell_angle_gamma                92.257(4)
_cell_formula_units_Z            1
_cell_length_a                   16.3401(8)
_cell_length_b                   16.3450(7)
_cell_length_c                   18.5163(8)
_cell_measurement_reflns_used    5995
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.3870
_cell_measurement_theta_min      3.4620
_cell_volume                     4584.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.1258
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49887
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1609
_exptl_crystal_size_max          0.7500
_exptl_crystal_size_mid          0.5000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         18737
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1074P)²+5.5791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.2857
_reflns_number_gt                9712
_reflns_number_total             18737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00789b2.cif
_cod_data_source_block           g160429a
_cod_database_code               7042617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Al1 Al 0.42278(9) 0.36678(7) 0.31562(7) 0.0349(3) Uani 1 1 d . . .
Al2 Al 0.76676(8) 0.10628(7) 0.59818(7) 0.0343(3) Uani 1 1 d . . .
N1 N 0.5041(2) 0.4628(2) 0.3046(2) 0.0387(9) Uani 1 1 d . . .
N2 N 0.3568(2) 0.2615(2) 0.33358(19) 0.0347(8) Uani 1 1 d . . .
N3 N 0.8258(2) 0.0305(2) 0.5391(2) 0.0355(8) Uani 1 1 d . . .
N4 N 0.7059(2) 0.1923(2) 0.6462(2) 0.0377(8) Uani 1 1 d . . .
O1 O 0.5664(2) 0.40734(18) 0.44618(17) 0.0443(8) Uani 1 1 d . . .
O2 O 0.4561(2) 0.29802(18) 0.47556(17) 0.0438(8) Uani 1 1 d . . .
O3 O 0.35432(19) 0.36918(17) 0.21410(17) 0.0408(7) Uani 1 1 d . . .
O4 O 0.49807(18) 0.29549(16) 0.29913(16) 0.0345(7) Uani 1 1 d . . .
O5 O 0.66607(19) 0.07074(18) 0.44448(17) 0.0421(7) Uani 1 1 d . . .
O6 O 0.57889(19) 0.15544(18) 0.51746(18) 0.0430(8) Uani 1 1 d . . .
O7 O 0.86326(19) 0.10721(17) 0.68537(16) 0.0384(7) Uani 1 1 d . . .
O8 O 0.80267(19) 0.19371(16) 0.55807(16) 0.0368(7) Uani 1 1 d . . .
C1 C 0.5951(3) 0.3671(3) 0.5175(2) 0.0427(11) Uani 1 1 d . . .
H1A H 0.6397 0.4022 0.5590 0.051 Uiso 1 1 calc R . .
H1B H 0.6207 0.3154 0.5110 0.051 Uiso 1 1 calc R . .
C2 C 0.5152(3) 0.3513(3) 0.5372(3) 0.0447(11) Uani 1 1 d . . .
H2A H 0.5310 0.3255 0.5868 0.054 Uiso 1 1 calc R . .
H2B H 0.4881 0.4028 0.5417 0.054 Uiso 1 1 calc R . .
C3 C 0.5955(3) 0.4760(3) 0.3499(3) 0.0416(11) Uani 1 1 d . . .
C4 C 0.6546(3) 0.5141(3) 0.3230(3) 0.0550(13) Uani 1 1 d . . .
H4 H 0.6337 0.5355 0.2738 0.066 Uiso 1 1 calc R . .
C5 C 0.7446(4) 0.5215(3) 0.3674(4) 0.0667(16) Uani 1 1 d . . .
H5 H 0.7840 0.5479 0.3485 0.080 Uiso 1 1 calc R . .
C6 C 0.7756(4) 0.4896(3) 0.4397(4) 0.0650(16) Uani 1 1 d . . .
H6 H 0.8363 0.4945 0.4698 0.078 Uiso 1 1 calc R . .
C7 C 0.7182(3) 0.4505(3) 0.4681(3) 0.0535(13) Uani 1 1 d . . .
H7 H 0.7396 0.4295 0.5174 0.064 Uiso 1 1 calc R . .
C8 C 0.6286(3) 0.4427(3) 0.4231(3) 0.0410(11) Uani 1 1 d . . .
C9 C 0.3140(3) 0.2633(2) 0.3885(2) 0.0354(10) Uani 1 1 d . . .
C10 C 0.2258(3) 0.2457(3) 0.3704(3) 0.0510(12) Uani 1 1 d . . .
H10 H 0.1892 0.2273 0.3193 0.061 Uiso 1 1 calc R . .
C11 C 0.1907(4) 0.2556(3) 0.4286(3) 0.0620(15) Uani 1 1 d . . .
H11 H 0.1303 0.2435 0.4166 0.074 Uiso 1 1 calc R . .
C12 C 0.2446(4) 0.2829(3) 0.5035(3) 0.0636(15) Uani 1 1 d . . .
H12 H 0.2202 0.2905 0.5420 0.076 Uiso 1 1 calc R . .
C13 C 0.3345(4) 0.2994(3) 0.5226(3) 0.0503(12) Uani 1 1 d . . .
H13 H 0.3712 0.3178 0.5736 0.060 Uiso 1 1 calc R . .
C14 C 0.3686(3) 0.2884(3) 0.4653(3) 0.0400(11) Uani 1 1 d . . .
C15 C 0.3307(3) 0.4335(3) 0.1731(3) 0.0382(10) Uani 1 1 d . . .
C16 C 0.2546(3) 0.4262(3) 0.1032(3) 0.0423(11) Uani 1 1 d . . .
C17 C 0.2301(4) 0.4965(3) 0.0637(3) 0.0539(13) Uani 1 1 d . . .
H17 H 0.1783 0.4926 0.0189 0.065 Uiso 1 1 calc R . .
C18 C 0.2776(4) 0.5740(3) 0.0861(3) 0.0583(14) Uani 1 1 d . A .
C19 C 0.3526(4) 0.5779(3) 0.1509(3) 0.0548(14) Uani 1 1 d . . .
H19 H 0.3866 0.6279 0.1667 0.066 Uiso 1 1 calc R . .
C20 C 0.3816(3) 0.5090(3) 0.1954(3) 0.0428(11) Uani 1 1 d . . .
C21 C 0.4670(3) 0.5171(3) 0.2558(3) 0.0461(12) Uani 1 1 d . . .
H21 H 0.5000 0.5670 0.2608 0.055 Uiso 1 1 calc R . .
C22 C 0.2041(3) 0.3427(3) 0.0725(3) 0.0566(14) Uani 1 1 d . . .
C23 C 0.1246(5) 0.3504(4) -0.0045(4) 0.107(3) Uani 1 1 d . . .
H23A H 0.1456 0.3709 -0.0432 0.161 Uiso 1 1 calc R . .
H23B H 0.0846 0.3882 0.0048 0.161 Uiso 1 1 calc R . .
H23C H 0.0939 0.2969 -0.0230 0.161 Uiso 1 1 calc R . .
C24 C 0.1687(4) 0.3078(4) 0.1311(4) 0.0811(19) Uani 1 1 d . . .
H24A H 0.1424 0.2528 0.1123 0.122 Uiso 1 1 calc R . .
H24B H 0.1245 0.3425 0.1371 0.122 Uiso 1 1 calc R . .
H24C H 0.2167 0.3058 0.1809 0.122 Uiso 1 1 calc R . .
C25 C 0.2650(5) 0.2833(3) 0.0546(3) 0.0737(18) Uani 1 1 d . . .
H25A H 0.2836 0.3041 0.0146 0.111 Uiso 1 1 calc R . .
H25B H 0.2337 0.2301 0.0364 0.111 Uiso 1 1 calc R . .
H25C H 0.3163 0.2780 0.1014 0.111 Uiso 1 1 calc R . .
C26 C 0.2415(5) 0.6454(3) 0.0372(3) 0.077(2) Uani 1 1 d D . .
C27 C 0.2260(5) 0.6233(4) -0.0473(3) 0.0763(18) Uani 1 1 d . A .
H27A H 0.2814 0.6111 -0.0522 0.114 Uiso 1 1 calc R . .
H27B H 0.2017 0.6691 -0.0780 0.114 Uiso 1 1 calc R . .
H27C H 0.1848 0.5756 -0.0660 0.114 Uiso 1 1 calc R . .
C28 C 0.1712(11) 0.6847(7) 0.0553(8) 0.093(3) Uani 0.50 1 d PD A 1
H28A H 0.1506 0.7293 0.0219 0.140 Uiso 0.50 1 calc PR A 1
H28B H 0.1940 0.7060 0.1093 0.140 Uiso 0.50 1 calc PR A 1
H28C H 0.1226 0.6445 0.0467 0.140 Uiso 0.50 1 calc PR A 1
C29 C 0.3228(10) 0.7125(7) 0.0536(8) 0.093(3) Uani 0.50 1 d PD A 1
H29A H 0.3022 0.7590 0.0227 0.140 Uiso 0.50 1 calc PR A 1
H29B H 0.3684 0.6878 0.0395 0.140 Uiso 0.50 1 calc PR A 1
H29C H 0.3466 0.7309 0.1084 0.140 Uiso 0.50 1 calc PR A 1
C28A C 0.1405(9) 0.6491(7) 0.0335(8) 0.093(3) Uani 0.50 1 d PD A 2
H28D H 0.1125 0.6933 0.0023 0.140 Uiso 0.50 1 calc PR A 2
H28E H 0.1409 0.6589 0.0858 0.140 Uiso 0.50 1 calc PR A 2
H28F H 0.1079 0.5974 0.0104 0.140 Uiso 0.50 1 calc PR A 2
C29A C 0.2867(11) 0.7263(6) 0.0728(8) 0.093(3) Uani 0.50 1 d PD A 2
H29D H 0.2604 0.7688 0.0384 0.140 Uiso 0.50 1 calc PR A 2
H29E H 0.3487 0.7255 0.0809 0.140 Uiso 0.50 1 calc PR A 2
H29F H 0.2804 0.7376 0.1224 0.140 Uiso 0.50 1 calc PR A 2
C30 C 0.4721(3) 0.2301(2) 0.2486(2) 0.0316(9) Uani 1 1 d . . .
C31 C 0.5185(3) 0.2090(3) 0.1987(3) 0.0369(10) Uani 1 1 d . . .
C32 C 0.4878(3) 0.1400(3) 0.1483(3) 0.0440(11) Uani 1 1 d . . .
H32 H 0.5179 0.1273 0.1149 0.053 Uiso 1 1 calc R . .
C33 C 0.4147(3) 0.0866(3) 0.1423(3) 0.0446(11) Uani 1 1 d . . .
C34 C 0.3725(3) 0.1074(2) 0.1915(2) 0.0340(10) Uani 1 1 d . . .
H34 H 0.3245 0.0733 0.1910 0.041 Uiso 1 1 calc R . .
C35 C 0.3987(3) 0.1784(2) 0.2429(2) 0.0313(9) Uani 1 1 d . . .
C36 C 0.3507(3) 0.1927(3) 0.2928(2) 0.0336(9) Uani 1 1 d . . .
H36 H 0.3125 0.1499 0.2964 0.040 Uiso 1 1 calc R . .
C37 C 0.5951(3) 0.2655(3) 0.1959(3) 0.0458(12) Uani 1 1 d . . .
C38 C 0.6682(3) 0.2802(3) 0.2776(3) 0.0560(14) Uani 1 1 d . . .
H38A H 0.7141 0.3182 0.2753 0.084 Uiso 1 1 calc R . .
H38B H 0.6930 0.2285 0.2950 0.084 Uiso 1 1 calc R . .
H38C H 0.6433 0.3031 0.3138 0.084 Uiso 1 1 calc R . .
C39 C 0.5588(4) 0.3471(3) 0.1658(3) 0.0564(14) Uani 1 1 d . . .
H39A H 0.5173 0.3380 0.1125 0.085 Uiso 1 1 calc R . .
H39B H 0.6070 0.3849 0.1677 0.085 Uiso 1 1 calc R . .
H39C H 0.5291 0.3703 0.1981 0.085 Uiso 1 1 calc R . .
C40 C 0.6376(4) 0.2279(3) 0.1416(4) 0.0664(16) Uani 1 1 d . . .
H40A H 0.5947 0.2222 0.0887 0.100 Uiso 1 1 calc R . .
H40B H 0.6573 0.1743 0.1580 0.100 Uiso 1 1 calc R . .
H40C H 0.6876 0.2633 0.1438 0.100 Uiso 1 1 calc R . .
C41 C 0.3860(4) 0.0149(3) 0.0809(3) 0.0604(15) Uani 1 1 d . . .
C42 C 0.3541(5) 0.0483(4) -0.0009(3) 0.089(2) Uani 1 1 d . . .
H42A H 0.3055 0.0830 -0.0068 0.133 Uiso 1 1 calc R . .
H42B H 0.3346 0.0028 -0.0402 0.133 Uiso 1 1 calc R . .
H42C H 0.4022 0.0802 -0.0070 0.133 Uiso 1 1 calc R . .
C43 C 0.4647(5) -0.0392(4) 0.0909(5) 0.095(2) Uani 1 1 d . . .
H43A H 0.5112 -0.0075 0.0822 0.143 Uiso 1 1 calc R . .
H43B H 0.4453 -0.0865 0.0536 0.143 Uiso 1 1 calc R . .
H43C H 0.4868 -0.0576 0.1433 0.143 Uiso 1 1 calc R . .
C44 C 0.3094(5) -0.0374(4) 0.0870(4) 0.080(2) Uani 1 1 d . . .
H44A H 0.3270 -0.0576 0.1385 0.120 Uiso 1 1 calc R . .
H44B H 0.2936 -0.0834 0.0482 0.120 Uiso 1 1 calc R . .
H44C H 0.2591 -0.0043 0.0780 0.120 Uiso 1 1 calc R . .
C45 C 0.3663(3) 0.4426(3) 0.3688(3) 0.0465(12) Uani 1 1 d . . .
H45A H 0.3570 0.4939 0.3437 0.070 Uiso 1 1 calc R . .
H45B H 0.4044 0.4531 0.4230 0.070 Uiso 1 1 calc R . .
H45C H 0.3101 0.4175 0.3654 0.070 Uiso 1 1 calc R . .
C46 C 0.5843(3) 0.1053(3) 0.3985(3) 0.0436(11) Uani 1 1 d . . .
H46A H 0.5540 0.0708 0.3503 0.052 Uiso 1 1 calc R . .
H46B H 0.5962 0.1605 0.3849 0.052 Uiso 1 1 calc R . .
C47 C 0.5292(3) 0.1088(3) 0.4468(3) 0.0478(12) Uani 1 1 d . . .
H47A H 0.4744 0.1347 0.4194 0.057 Uiso 1 1 calc R . .
H47B H 0.5144 0.0532 0.4576 0.057 Uiso 1 1 calc R . .
C48 C 0.8042(3) 0.0248(3) 0.4567(2) 0.0383(10) Uani 1 1 d . . .
C49 C 0.8633(3) 0.0007(3) 0.4226(3) 0.0462(12) Uani 1 1 d . . .
H49 H 0.9193 -0.0144 0.4545 0.055 Uiso 1 1 calc R . .
C50 C 0.8413(4) -0.0017(3) 0.3427(3) 0.0572(14) Uani 1 1 d . . .
H50 H 0.8817 -0.0189 0.3206 0.069 Uiso 1 1 calc R . .
C51 C 0.7593(4) 0.0216(3) 0.2959(3) 0.0594(14) Uani 1 1 d . . .
H51 H 0.7439 0.0201 0.2417 0.071 Uiso 1 1 calc R . .
C52 C 0.6998(3) 0.0471(3) 0.3284(3) 0.0491(12) Uani 1 1 d . . .
H52 H 0.6444 0.0635 0.2963 0.059 Uiso 1 1 calc R . .
C53 C 0.7218(3) 0.0484(3) 0.4078(3) 0.0393(10) Uani 1 1 d . . .
C54 C 0.6212(3) 0.1736(3) 0.6504(3) 0.0423(11) Uani 1 1 d . . .
C55 C 0.6047(4) 0.1777(4) 0.7183(3) 0.0627(15) Uani 1 1 d . . .
H55 H 0.6502 0.1940 0.7661 0.075 Uiso 1 1 calc R . .
C56 C 0.5203(4) 0.1575(4) 0.7153(4) 0.0768(18) Uani 1 1 d . . .
H56 H 0.5082 0.1604 0.7612 0.092 Uiso 1 1 calc R . .
C57 C 0.4536(4) 0.1329(4) 0.6446(4) 0.0684(16) Uani 1 1 d . . .
H57 H 0.3969 0.1176 0.6433 0.082 Uiso 1 1 calc R . .
C58 C 0.4692(3) 0.1305(3) 0.5765(3) 0.0513(13) Uani 1 1 d . . .
H58 H 0.4237 0.1148 0.5285 0.062 Uiso 1 1 calc R . .
C59 C 0.5539(3) 0.1517(3) 0.5803(3) 0.0405(11) Uani 1 1 d . . .
C60 C 0.9129(3) 0.0462(3) 0.7133(2) 0.0362(10) Uani 1 1 d . . .
C61 C 0.9617(3) 0.0459(3) 0.7952(2) 0.0378(10) Uani 1 1 d . . .
C62 C 1.0113(3) -0.0215(3) 0.8211(3) 0.0431(11) Uani 1 1 d . . .
H62 H 1.0419 -0.0228 0.8750 0.052 Uiso 1 1 calc R . .
C63 C 1.0193(3) -0.0875(3) 0.7733(2) 0.0361(10) Uani 1 1 d . . .
C64 C 0.9745(3) -0.0844(3) 0.6944(2) 0.0371(10) Uani 1 1 d . . .
H64 H 0.9792 -0.1272 0.6604 0.044 Uiso 1 1 calc R . .
C65 C 0.9214(3) -0.0185(3) 0.6628(2) 0.0367(10) Uani 1 1 d . . .
C66 C 0.8810(3) -0.0199(3) 0.5796(2) 0.0371(10) Uani 1 1 d . . .
H66 H 0.8961 -0.0621 0.5513 0.045 Uiso 1 1 calc R . .
C67 C 0.9541(4) 0.1157(3) 0.8505(3) 0.0559(14) Uani 1 1 d . . .
C68 C 0.8596(5) 0.1171(4) 0.8457(4) 0.089(2) Uani 1 1 d . . .
H68A H 0.8219 0.1292 0.7936 0.133 Uiso 1 1 calc R . .
H68B H 0.8556 0.1590 0.8831 0.133 Uiso 1 1 calc R . .
H68C H 0.8409 0.0639 0.8572 0.133 Uiso 1 1 calc R . .
C69 C 0.9842(4) 0.1980(3) 0.8296(3) 0.0742(18) Uani 1 1 d . . .
H69A H 1.0460 0.1976 0.8367 0.111 Uiso 1 1 calc R . .
H69B H 0.9763 0.2420 0.8632 0.111 Uiso 1 1 calc R . .
H69C H 0.9495 0.2067 0.7758 0.111 Uiso 1 1 calc R . .
C70 C 1.0146(5) 0.1043(4) 0.9360(3) 0.089(2) Uani 1 1 d . . .
H70A H 0.9930 0.0563 0.9539 0.134 Uiso 1 1 calc R . .
H70B H 1.0142 0.1524 0.9687 0.134 Uiso 1 1 calc R . .
H70C H 1.0742 0.0971 0.9387 0.134 Uiso 1 1 calc R . .
C71 C 1.0732(3) -0.1597(3) 0.8093(3) 0.0407(11) Uani 1 1 d . . .
C72 C 1.1613(3) -0.1281(3) 0.8736(3) 0.0599(14) Uani 1 1 d . . .
H72A H 1.1923 -0.0900 0.8526 0.090 Uiso 1 1 calc R . .
H72B H 1.1971 -0.1740 0.8926 0.090 Uiso 1 1 calc R . .
H72C H 1.1497 -0.1002 0.9161 0.090 Uiso 1 1 calc R . .
C73 C 1.0195(4) -0.2109(4) 0.8454(4) 0.0713(17) Uani 1 1 d . . .
H73A H 1.0116 -0.1781 0.8873 0.107 Uiso 1 1 calc R . .
H73B H 1.0506 -0.2590 0.8658 0.107 Uiso 1 1 calc R . .
H73C H 0.9623 -0.2279 0.8059 0.107 Uiso 1 1 calc R . .
C74 C 1.0934(4) -0.2128(3) 0.7499(3) 0.0598(14) Uani 1 1 d . . .
H74A H 1.0388 -0.2335 0.7089 0.090 Uiso 1 1 calc R . .
H74B H 1.1261 -0.2585 0.7747 0.090 Uiso 1 1 calc R . .
H74C H 1.1285 -0.1806 0.7279 0.090 Uiso 1 1 calc R . .
C75 C 0.8417(3) 0.2641(2) 0.5978(2) 0.0364(10) Uani 1 1 d . . .
C76 C 0.9086(3) 0.3072(3) 0.5796(3) 0.0384(10) Uani 1 1 d . . .
C77 C 0.9469(3) 0.3793(3) 0.6236(3) 0.0458(12) Uani 1 1 d . . .
H77 H 0.9923 0.4066 0.6126 0.055 Uiso 1 1 calc R . .
C78 C 0.9235(3) 0.4152(3) 0.6835(3) 0.0467(12) Uani 1 1 d . B .
C79 C 0.8568(3) 0.3746(3) 0.6986(3) 0.0456(12) Uani 1 1 d . . .
H79 H 0.8377 0.3970 0.7370 0.055 Uiso 1 1 calc R . .
C80 C 0.8164(3) 0.2992(3) 0.6568(2) 0.0360(10) Uani 1 1 d . . .
C81 C 0.7425(3) 0.2653(3) 0.6715(3) 0.0410(11) Uani 1 1 d . . .
H81 H 0.7188 0.2981 0.7013 0.049 Uiso 1 1 calc R . .
C82 C 0.9388(3) 0.2734(3) 0.5154(3) 0.0505(12) Uani 1 1 d . . .
C83 C 1.0063(4) 0.3344(4) 0.5024(4) 0.0776(19) Uani 1 1 d . . .
H83A H 1.0600 0.3399 0.5485 0.116 Uiso 1 1 calc R . .
H83B H 0.9816 0.3875 0.4925 0.116 Uiso 1 1 calc R . .
H83C H 1.0197 0.3140 0.4581 0.116 Uiso 1 1 calc R . .
C84 C 0.8599(4) 0.2603(4) 0.4387(3) 0.0650(15) Uani 1 1 d . . .
H84A H 0.8786 0.2362 0.3988 0.098 Uiso 1 1 calc R . .
H84B H 0.8355 0.3126 0.4232 0.098 Uiso 1 1 calc R . .
H84C H 0.8153 0.2237 0.4452 0.098 Uiso 1 1 calc R . .
C85 C 0.9835(4) 0.1930(3) 0.5373(4) 0.0709(17) Uani 1 1 d . . .
H85A H 0.9453 0.1556 0.5515 0.106 Uiso 1 1 calc R . .
H85B H 1.0389 0.2041 0.5811 0.106 Uiso 1 1 calc R . .
H85C H 0.9947 0.1685 0.4933 0.106 Uiso 1 1 calc R . .
C86 C 0.9691(4) 0.4963(3) 0.7274(3) 0.0654(16) Uani 1 1 d D . .
C87 C 0.9813(12) 0.4955(9) 0.8148(8) 0.105(3) Uani 0.50 1 d PD B 1
H87A H 0.9248 0.4824 0.8189 0.158 Uiso 0.50 1 calc PR B 1
H87B H 1.0047 0.5491 0.8408 0.158 Uiso 0.50 1 calc PR B 1
H87C H 1.0220 0.4545 0.8390 0.158 Uiso 0.50 1 calc PR B 1
C88 C 0.9081(10) 0.5668(8) 0.6947(10) 0.105(3) Uani 0.50 1 d PD B 1
H88A H 0.8508 0.5543 0.6975 0.158 Uiso 0.50 1 calc PR B 1
H88B H 0.9012 0.5723 0.6409 0.158 Uiso 0.50 1 calc PR B 1
H88C H 0.9341 0.6178 0.7252 0.158 Uiso 0.50 1 calc PR B 1
C89 C 1.0541(10) 0.5231(9) 0.7179(10) 0.105(3) Uani 0.50 1 d PD B 1
H89A H 1.0773 0.5751 0.7474 0.158 Uiso 0.50 1 calc PR B 1
H89B H 1.0427 0.5292 0.6633 0.158 Uiso 0.50 1 calc PR B 1
H89C H 1.0967 0.4820 0.7369 0.158 Uiso 0.50 1 calc PR B 1
C87A C 0.9369(12) 0.5221(9) 0.7944(9) 0.105(3) Uani 0.50 1 d PD B 2
H87D H 0.9676 0.5736 0.8206 0.158 Uiso 0.50 1 calc PR B 2
H87E H 0.9492 0.4800 0.8313 0.158 Uiso 0.50 1 calc PR B 2
H87F H 0.8740 0.5288 0.7728 0.158 Uiso 0.50 1 calc PR B 2
C88A C 0.9475(12) 0.5616(8) 0.6678(9) 0.105(3) Uani 0.50 1 d PD B 2
H88D H 0.9757 0.6141 0.6934 0.158 Uiso 0.50 1 calc PR B 2
H88E H 0.8842 0.5658 0.6453 0.158 Uiso 0.50 1 calc PR B 2
H88F H 0.9690 0.5461 0.6270 0.158 Uiso 0.50 1 calc PR B 2
C89A C 1.0688(9) 0.4892(9) 0.7604(10) 0.105(3) Uani 0.50 1 d PD B 2
H89D H 1.0976 0.5408 0.7880 0.158 Uiso 0.50 1 calc PR B 2
H89E H 1.0890 0.4765 0.7182 0.158 Uiso 0.50 1 calc PR B 2
H89F H 1.0832 0.4458 0.7961 0.158 Uiso 0.50 1 calc PR B 2
C90 C 0.6921(3) 0.0112(3) 0.6084(3) 0.0437(11) Uani 1 1 d . . .
H90A H 0.7209 -0.0392 0.6064 0.066 Uiso 1 1 calc R . .
H90B H 0.6352 0.0086 0.5660 0.066 Uiso 1 1 calc R . .
H90C H 0.6841 0.0180 0.6577 0.066 Uiso 1 1 calc R . .
O9 O 0.7839(13) 0.7215(11) 0.2862(10) 0.200(5) Uiso 0.50 1 d PD C -1
C91 C 0.7046(15) 0.7592(17) 0.2707(14) 0.200(5) Uiso 0.50 1 d PD C -1
H91A H 0.7110 0.8018 0.3120 0.240 Uiso 0.50 1 calc PR C -1
H91B H 0.6579 0.7186 0.2688 0.240 Uiso 0.50 1 calc PR C -1
C92 C 0.6805(13) 0.7971(16) 0.1930(14) 0.200(5) Uiso 0.50 1 d PD C -1
H92A H 0.6539 0.8497 0.1939 0.240 Uiso 0.50 1 calc PR C -1
H92B H 0.6397 0.7602 0.1506 0.240 Uiso 0.50 1 calc PR C -1
C93 C 0.7696(16) 0.8088(15) 0.1849(13) 0.200(5) Uiso 0.50 1 d PD C -1
H93A H 0.7943 0.8654 0.2009 0.240 Uiso 0.50 1 calc PR C -1
H93B H 0.7643 0.7959 0.1310 0.240 Uiso 0.50 1 calc PR C -1
C94 C 0.8274(13) 0.7483(17) 0.2394(15) 0.200(5) Uiso 0.50 1 d PD C -1
H94A H 0.8373 0.7016 0.2089 0.240 Uiso 0.50 1 calc PR C -1
H94B H 0.8848 0.7755 0.2715 0.240 Uiso 0.50 1 calc PR C -1
C95 C 0.5468(16) 0.5064(18) 0.0070(17) 0.198(6) Uiso 0.50 1 d PD . .
C96 C 0.5695(19) 0.5746(17) 0.0752(16) 0.198(6) Uiso 0.50 1 d PD . .
C97 C 0.6682(19) 0.5736(18) 0.1161(17) 0.198(6) Uiso 0.50 1 d PD . .
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
O3 Al1 O4 95.06(14) .
O3 Al1 C45 103.29(18) .
O4 Al1 C45 161.65(18) .
O3 Al1 N1 89.81(14) .
O4 Al1 N1 88.39(14) .
C45 Al1 N1 91.46(18) .
O3 Al1 N2 95.09(14) .
O4 Al1 N2 85.01(13) .
C45 Al1 N2 93.43(17) .
N1 Al1 N2 172.10(15) .
O7 Al2 O8 96.64(14) .
O7 Al2 C90 102.92(17) .
O8 Al2 C90 160.43(18) .
O7 Al2 N4 93.66(14) .
O8 Al2 N4 85.27(14) .
C90 Al2 N4 93.75(17) .
O7 Al2 N3 90.32(14) .
O8 Al2 N3 88.26(14) .
C90 Al2 N3 91.25(17) .
N4 Al2 N3 172.75(15) .
C21 N1 C3 117.9(4) .
C21 N1 Al1 117.3(3) .
C3 N1 Al1 124.7(3) .
C36 N2 C9 117.5(4) .
C36 N2 Al1 120.9(3) .
C9 N2 Al1 121.6(3) .
C66 N3 C48 117.4(4) .
C66 N3 Al2 117.2(3) .
C48 N3 Al2 125.1(3) .
C81 N4 C54 117.5(4) .
C81 N4 Al2 121.1(3) .
C54 N4 Al2 121.4(3) .
C8 O1 C1 118.4(3) .
C14 O2 C2 120.7(4) .
C15 O3 Al1 128.4(3) .
C30 O4 Al1 123.7(3) .
C53 O5 C46 117.9(3) .
C59 O6 C47 119.7(4) .
C60 O7 Al2 128.3(3) .
C75 O8 Al2 125.7(3) .
O1 C1 C2 106.6(4) .
O1 C1 H1A 110.4 .
C2 C1 H1A 110.4 .
O1 C1 H1B 110.4 .
C2 C1 H1B 110.4 .
H1A C1 H1B 108.6 .
O2 C2 C1 106.3(4) .
O2 C2 H2A 110.5 .
C1 C2 H2A 110.5 .
O2 C2 H2B 110.5 .
C1 C2 H2B 110.5 .
H2A C2 H2B 108.7 .
C4 C3 C8 118.4(4) .
C4 C3 N1 123.0(4) .
C8 C3 N1 118.4(4) .
C3 C4 C5 121.3(5) .
C3 C4 H4 119.4 .
C5 C4 H4 119.4 .
C6 C5 C4 119.5(5) .
C6 C5 H5 120.3 .
C4 C5 H5 120.3 .
C5 C6 C7 120.6(5) .
C5 C6 H6 119.7 .
C7 C6 H6 119.7 .
C6 C7 C8 119.6(5) .
C6 C7 H7 120.2 .
C8 C7 H7 120.2 .
O1 C8 C7 124.3(4) .
O1 C8 C3 115.0(4) .
C7 C8 C3 120.7(4) .
C10 C9 C14 120.0(4) .
C10 C9 N2 124.9(4) .
C14 C9 N2 115.1(4) .
C9 C10 C11 119.3(5) .
C9 C10 H10 120.3 .
C11 C10 H10 120.3 .
C12 C11 C10 120.3(5) .
C12 C11 H11 119.8 .
C10 C11 H11 119.8 .
C11 C12 C13 120.5(5) .
C11 C12 H12 119.7 .
C13 C12 H12 119.7 .
C14 C13 C12 118.8(5) .
C14 C13 H13 120.6 .
C12 C13 H13 120.6 .
O2 C14 C13 125.7(4) .
O2 C14 C9 113.2(4) .
C13 C14 C9 121.0(4) .
O3 C15 C20 121.2(4) .
O3 C15 C16 119.5(4) .
C20 C15 C16 119.2(4) .
C17 C16 C15 117.4(4) .
C17 C16 C22 122.1(4) .
C15 C16 C22 120.4(4) .
C16 C17 C18 124.7(5) .
C16 C17 H17 117.7 .
C18 C17 H17 117.7 .
C19 C18 C17 116.5(4) .
C19 C18 C26 125.2(5) .
C17 C18 C26 118.3(5) .
C18 C19 C20 122.4(5) .
C18 C19 H19 118.8 .
C20 C19 H19 118.8 .
C15 C20 C19 119.6(4) .
C15 C20 C21 122.6(4) .
C19 C20 C21 117.4(4) .
N1 C21 C20 126.9(4) .
N1 C21 H21 116.5 .
C20 C21 H21 116.5 .
C25 C22 C24 110.1(5) .
C25 C22 C16 109.3(4) .
C24 C22 C16 111.5(5) .
C25 C22 C23 107.3(5) .
C24 C22 C23 107.8(5) .
C16 C22 C23 110.8(4) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C22 C25 H25A 109.5 .
C22 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C22 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C28 C26 C29A 79.3(9) .
C28 C26 C27 118.0(7) .
C29A C26 C27 118.4(8) .
C28 C26 C18 113.5(7) .
C29A C26 C18 114.1(7) .
C27 C26 C18 110.5(5) .
C28 C26 C29 108.9(8) .
C29A C26 C29 30.5(7) .
C27 C26 C29 96.9(7) .
C18 C26 C29 107.2(6) .
C28 C26 C28A 27.2(6) .
C29A C26 C28A 106.2(8) .
C27 C26 C28A 101.0(7) .
C18 C26 C28A 104.6(6) .
C29 C26 C28A 134.8(7) .
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 .
C26 C28A H28D 109.5 .
C26 C28A H28E 109.5 .
H28D C28A H28E 109.5 .
C26 C28A H28F 109.5 .
H28D C28A H28F 109.5 .
H28E C28A H28F 109.5 .
C26 C29A H29D 109.5 .
C26 C29A H29E 109.5 .
H29D C29A H29E 109.5 .
C26 C29A H29F 109.5 .
H29D C29A H29F 109.5 .
H29E C29A H29F 109.5 .
O4 C30 C35 121.2(4) .
O4 C30 C31 121.2(4) .
C35 C30 C31 117.6(4) .
C32 C31 C30 117.7(4) .
C32 C31 C37 120.7(4) .
C30 C31 C37 121.4(4) .
C31 C32 C33 125.6(4) .
C31 C32 H32 117.2 .
C33 C32 H32 117.2 .
C34 C33 C32 115.5(4) .
C34 C33 C41 124.9(4) .
C32 C33 C41 119.6(4) .
C33 C34 C35 121.9(4) .
C33 C34 H34 119.1 .
C35 C34 H34 119.1 .
C30 C35 C34 121.7(4) .
C30 C35 C36 121.4(4) .
C34 C35 C36 116.8(4) .
N2 C36 C35 123.9(4) .
N2 C36 H36 118.1 .
C35 C36 H36 118.1 .
C39 C37 C40 108.6(4) .
C39 C37 C38 110.1(4) .
C40 C37 C38 107.2(4) .
C39 C37 C31 108.5(4) .
C40 C37 C31 111.8(4) .
C38 C37 C31 110.6(4) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C37 C40 H40A 109.5 .
C37 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C37 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C33 C41 C44 111.3(4) .
C33 C41 C42 109.2(4) .
C44 C41 C42 107.8(5) .
C33 C41 C43 109.7(5) .
C44 C41 C43 109.4(5) .
C42 C41 C43 109.5(5) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C41 C44 H44A 109.5 .
C41 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C41 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
Al1 C45 H45A 109.5 .
Al1 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
Al1 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
O5 C46 C47 107.0(3) .
O5 C46 H46A 110.3 .
C47 C46 H46A 110.3 .
O5 C46 H46B 110.3 .
C47 C46 H46B 110.3 .
H46A C46 H46B 108.6 .
O6 C47 C46 107.5(4) .
O6 C47 H47A 110.2 .
C46 C47 H47A 110.2 .
O6 C47 H47B 110.2 .
C46 C47 H47B 110.2 .
H47A C47 H47B 108.5 .
C49 C48 C53 117.9(4) .
C49 C48 N3 122.9(4) .
C53 C48 N3 119.1(4) .
C50 C49 C48 121.5(5) .
C50 C49 H49 119.2 .
C48 C49 H49 119.2 .
C51 C50 C49 119.3(5) .
C51 C50 H50 120.4 .
C49 C50 H50 120.4 .
C50 C51 C52 120.4(5) .
C50 C51 H51 119.8 .
C52 C51 H51 119.8 .
C53 C52 C51 120.0(5) .
C53 C52 H52 120.0 .
C51 C52 H52 120.0 .
O5 C53 C52 123.7(4) .
O5 C53 C48 115.4(4) .
C52 C53 C48 120.9(4) .
C59 C54 C55 120.1(5) .
C59 C54 N4 115.6(4) .
C55 C54 N4 124.3(5) .
C54 C55 C56 119.3(5) .
C54 C55 H55 120.4 .
C56 C55 H55 120.4 .
C55 C56 C57 120.1(6) .
C55 C56 H56 119.9 .
C57 C56 H56 119.9 .
C58 C57 C56 120.9(5) .
C58 C57 H57 119.6 .
C56 C57 H57 119.6 .
C57 C58 C59 118.3(5) .
C57 C58 H58 120.8 .
C59 C58 H58 120.8 .
O6 C59 C54 113.5(4) .
O6 C59 C58 125.2(4) .
C54 C59 C58 121.3(5) .
O7 C60 C65 120.8(4) .
O7 C60 C61 120.0(4) .
C65 C60 C61 119.1(4) .
C62 C61 C60 117.0(4) .
C62 C61 C67 123.0(4) .
C60 C61 C67 119.9(4) .
C61 C62 C63 125.3(4) .
C61 C62 H62 117.3 .
C63 C62 H62 117.3 .
C64 C63 C62 116.6(4) .
C64 C63 C71 123.1(4) .
C62 C63 C71 120.2(4) .
C63 C64 C65 122.0(4) .
C63 C64 H64 119.0 .
C65 C64 H64 119.0 .
C64 C65 C60 119.8(4) .
C64 C65 C66 117.2(4) .
C60 C65 C66 123.0(4) .
N3 C66 C65 127.3(4) .
N3 C66 H66 116.4 .
C65 C66 H66 116.4 .
C68 C67 C69 110.5(5) .
C68 C67 C61 109.5(5) .
C69 C67 C61 110.2(4) .
C68 C67 C70 108.8(5) .
C69 C67 C70 106.7(5) .
C61 C67 C70 111.1(4) .
C67 C68 H68A 109.5 .
C67 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C67 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C67 C69 H69A 109.5 .
C67 C69 H69B 109.5 .
H69A C69 H69B 109.5 .
C67 C69 H69C 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
C67 C70 H70A 109.5 .
C67 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
C67 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C74 C71 C73 109.6(4) .
C74 C71 C63 112.1(4) .
C73 C71 C63 107.7(4) .
C74 C71 C72 108.2(4) .
C73 C71 C72 109.0(4) .
C63 C71 C72 110.2(4) .
C71 C72 H72A 109.5 .
C71 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C71 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
C71 C73 H73A 109.5 .
C71 C73 H73B 109.5 .
H73A C73 H73B 109.5 .
C71 C73 H73C 109.5 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
C71 C74 H74A 109.5 .
C71 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
C71 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
O8 C75 C80 121.3(4) .
O8 C75 C76 120.5(4) .
C80 C75 C76 118.2(4) .
C77 C76 C75 117.5(4) .
C77 C76 C82 121.3(4) .
C75 C76 C82 121.2(4) .
C76 C77 C78 125.4(4) .
C76 C77 H77 117.3 .
C78 C77 H77 117.3 .
C79 C78 C77 116.5(4) .
C79 C78 C86 122.5(5) .
C77 C78 C86 121.0(5) .
C78 C79 C80 120.8(4) .
C78 C79 H79 119.6 .
C80 C79 H79 119.6 .
C75 C80 C79 121.5(4) .
C75 C80 C81 121.3(4) .
C79 C80 C81 116.8(4) .
N4 C81 C80 124.2(4) .
N4 C81 H81 117.9 .
C80 C81 H81 117.9 .
C84 C82 C85 110.5(4) .
C84 C82 C76 109.7(4) .
C85 C82 C76 110.5(4) .
C84 C82 C83 107.3(5) .
C85 C82 C83 107.5(5) .
C76 C82 C83 111.3(4) .
C82 C83 H83A 109.5 .
C82 C83 H83B 109.5 .
H83A C83 H83B 109.5 .
C82 C83 H83C 109.5 .
H83A C83 H83C 109.5 .
H83B C83 H83C 109.5 .
C82 C84 H84A 109.5 .
C82 C84 H84B 109.5 .
H84A C84 H84B 109.5 .
C82 C84 H84C 109.5 .
H84A C84 H84C 109.5 .
H84B C84 H84C 109.5 .
C82 C85 H85A 109.5 .
C82 C85 H85B 109.5 .
H85A C85 H85B 109.5 .
C82 C85 H85C 109.5 .
H85A C85 H85C 109.5 .
H85B C85 H85C 109.5 .
C89 C86 C89A 36.3(8) .
C89 C86 C78 115.9(7) .
C89A C86 C78 109.6(7) .
C89 C86 C88A 72.6(10) .
C89A C86 C88A 108.5(10) .
C78 C86 C88A 106.8(7) .
C89 C86 C88 103.6(10) .
C89A C86 C88 134.5(9) .
C78 C86 C88 108.9(7) .
C88A C86 C88 36.0(8) .
C89 C86 C87 111.5(10) .
C89A C86 C87 82.4(10) .
C78 C86 C87 110.3(7) .
C88A C86 C87 134.8(9) .
C88 C86 C87 106.0(10) .
C89 C86 C87A 128.5(10) .
C89A C86 C87A 109.8(10) .
C78 C86 C87A 112.4(7) .
C88A C86 C87A 109.7(10) .
C88 C86 C87A 76.3(9) .
C87 C86 C87A 31.1(8) .
C86 C87 H87A 109.5 .
C86 C87 H87B 109.5 .
H87A C87 H87B 109.5 .
C86 C87 H87C 109.5 .
H87A C87 H87C 109.5 .
H87B C87 H87C 109.5 .
C86 C88 H88A 109.5 .
C86 C88 H88B 109.5 .
H88A C88 H88B 109.5 .
C86 C88 H88C 109.5 .
H88A C88 H88C 109.5 .
H88B C88 H88C 109.5 .
C86 C89 H89A 109.5 .
C86 C89 H89B 109.5 .
H89A C89 H89B 109.5 .
C86 C89 H89C 109.5 .
H89A C89 H89C 109.5 .
H89B C89 H89C 109.5 .
C86 C87A H87D 109.5 .
C86 C87A H87E 109.5 .
H87D C87A H87E 109.5 .
C86 C87A H87F 109.5 .
H87D C87A H87F 109.5 .
H87E C87A H87F 109.5 .
C86 C88A H88D 109.5 .
C86 C88A H88E 109.5 .
H88D C88A H88E 109.5 .
C86 C88A H88F 109.5 .
H88D C88A H88F 109.5 .
H88E C88A H88F 109.5 .
C86 C89A H89D 109.5 .
C86 C89A H89E 109.5 .
H89D C89A H89E 109.5 .
C86 C89A H89F 109.5 .
H89D C89A H89F 109.5 .
H89E C89A H89F 109.5 .
Al2 C90 H90A 109.5 .
Al2 C90 H90B 109.5 .
H90A C90 H90B 109.5 .
Al2 C90 H90C 109.5 .
H90A C90 H90C 109.5 .
H90B C90 H90C 109.5 .
C94 O9 C91 111.3(11) .
O9 C91 C92 108.5(11) .
O9 C91 H91A 110.0 .
C92 C91 H91A 110.0 .
O9 C91 H91B 110.0 .
C92 C91 H91B 110.0 .
H91A C91 H91B 108.4 .
C91 C92 C93 102.4(10) .
C91 C92 H92A 111.3 .
C93 C92 H92A 111.3 .
C91 C92 H92B 111.3 .
C93 C92 H92B 111.3 .
H92A C92 H92B 109.2 .
C92 C93 C94 104.3(10) .
C92 C93 H93A 110.9 .
C94 C93 H93A 110.9 .
C92 C93 H93B 110.9 .
C94 C93 H93B 110.9 .
H93A C93 H93B 108.9 .
O9 C94 C93 107.9(10) .
O9 C94 H94A 110.1 .
C93 C94 H94A 110.1 .
O9 C94 H94B 110.1 .
C93 C94 H94B 110.1 .
H94A C94 H94B 108.4 .
C95 C95 C96 97(3) 2_665
C97 C96 C95 104(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O3 1.803(3) .
Al1 O4 1.821(3) .
Al1 C45 1.996(5) .
Al1 N1 2.084(4) .
Al1 N2 2.101(4) .
Al2 O7 1.794(3) .
Al2 O8 1.817(3) .
Al2 C90 1.997(4) .
Al2 N4 2.094(4) .
Al2 N3 2.095(4) .
N1 C21 1.302(5) .
N1 C3 1.420(6) .
N2 C36 1.300(5) .
N2 C9 1.430(5) .
N3 C66 1.296(5) .
N3 C48 1.431(5) .
N4 C81 1.296(5) .
N4 C54 1.436(6) .
O1 C8 1.359(5) .
O1 C1 1.434(5) .
O2 C14 1.372(5) .
O2 C2 1.420(5) .
O3 C15 1.315(5) .
O4 C30 1.330(5) .
O5 C53 1.370(5) .
O5 C46 1.450(5) .
O6 C59 1.372(5) .
O6 C47 1.421(5) .
O7 C60 1.314(5) .
O8 C75 1.335(5) .
C1 C2 1.496(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C4 1.381(7) .
C3 C8 1.409(6) .
C4 C5 1.393(7) .
C4 H4 0.9400 .
C5 C6 1.383(8) .
C5 H5 0.9400 .
C6 C7 1.383(7) .
C6 H6 0.9400 .
C7 C8 1.389(6) .
C7 H7 0.9400 .
C9 C10 1.368(6) .
C9 C14 1.403(6) .
C10 C11 1.400(7) .
C10 H10 0.9400 .
C11 C12 1.382(8) .
C11 H11 0.9400 .
C12 C13 1.391(7) .
C12 H12 0.9400 .
C13 C14 1.375(6) .
C13 H13 0.9400 .
C15 C20 1.414(6) .
C15 C16 1.423(6) .
C16 C17 1.386(6) .
C16 C22 1.534(7) .
C17 C18 1.417(7) .
C17 H17 0.9400 .
C18 C19 1.360(7) .
C18 C26 1.518(7) .
C19 C20 1.421(6) .
C19 H19 0.9400 .
C20 C21 1.429(6) .
C21 H21 0.9400 .
C22 C25 1.525(8) .
C22 C24 1.529(8) .
C22 C23 1.551(7) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 H23C 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
C26 C28 1.471(14) .
C26 C29A 1.484(13) .
C26 C27 1.512(8) .
C26 C29 1.616(14) .
C26 C28A 1.632(14) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C28A H28D 0.9700 .
C28A H28E 0.9700 .
C28A H28F 0.9700 .
C29A H29D 0.9700 .
C29A H29E 0.9700 .
C29A H29F 0.9700 .
C30 C35 1.408(6) .
C30 C31 1.431(6) .
C31 C32 1.378(6) .
C31 C37 1.544(6) .
C32 C33 1.418(6) .
C32 H32 0.9400 .
C33 C34 1.368(6) .
C33 C41 1.521(7) .
C34 C35 1.409(6) .
C34 H34 0.9400 .
C35 C36 1.432(6) .
C36 H36 0.9400 .
C37 C39 1.529(7) .
C37 C40 1.534(7) .
C37 C38 1.543(7) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 H38C 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 H39C 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 H40C 0.9700 .
C41 C44 1.528(8) .
C41 C42 1.547(8) .
C41 C43 1.550(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 H42C 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 H43C 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 H44C 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 H45C 0.9700 .
C46 C47 1.485(7) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 C49 1.392(6) .
C48 C53 1.401(6) .
C49 C50 1.387(6) .
C49 H49 0.9400 .
C50 C51 1.382(7) .
C50 H50 0.9400 .
C51 C52 1.385(7) .
C51 H51 0.9400 .
C52 C53 1.379(6) .
C52 H52 0.9400 .
C54 C59 1.376(6) .
C54 C55 1.379(7) .
C55 C56 1.385(8) .
C55 H55 0.9400 .
C56 C57 1.388(8) .
C56 H56 0.9400 .
C57 C58 1.374(8) .
C57 H57 0.9400 .
C58 C59 1.389(7) .
C58 H58 0.9400 .
C60 C65 1.422(6) .
C60 C61 1.432(6) .
C61 C62 1.393(6) .
C61 C67 1.532(6) .
C62 C63 1.401(6) .
C62 H62 0.9400 .
C63 C64 1.377(6) .
C63 C71 1.532(6) .
C64 C65 1.421(6) .
C64 H64 0.9400 .
C65 C66 1.433(6) .
C66 H66 0.9400 .
C67 C68 1.513(8) .
C67 C69 1.531(7) .
C67 C70 1.553(7) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C68 H68C 0.9700 .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C69 H69C 0.9700 .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C70 H70C 0.9700 .
C71 C74 1.504(7) .
C71 C73 1.532(7) .
C71 C72 1.541(7) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C72 H72C 0.9700 .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C73 H73C 0.9700 .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C74 H74C 0.9700 .
C75 C80 1.406(6) .
C75 C76 1.429(6) .
C76 C77 1.383(6) .
C76 C82 1.532(7) .
C77 C78 1.408(7) .
C77 H77 0.9400 .
C78 C79 1.376(7) .
C78 C86 1.530(7) .
C79 C80 1.419(6) .
C79 H79 0.9400 .
C80 C81 1.429(6) .
C81 H81 0.9400 .
C82 C84 1.526(7) .
C82 C85 1.528(7) .
C82 C83 1.550(7) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C83 H83C 0.9700 .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C84 H84C 0.9700 .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C85 H85C 0.9700 .
C86 C89 1.514(14) .
C86 C89A 1.528(14) .
C86 C88A 1.531(14) .
C86 C88 1.551(14) .
C86 C87 1.555(14) .
C86 C87A 1.559(14) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C87 H87C 0.9700 .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C88 H88C 0.9700 .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C89 H89C 0.9700 .
C87A H87D 0.9700 .
C87A H87E 0.9700 .
C87A H87F 0.9700 .
C88A H88D 0.9700 .
C88A H88E 0.9700 .
C88A H88F 0.9700 .
C89A H89D 0.9700 .
C89A H89E 0.9700 .
C89A H89F 0.9700 .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C90 H90C 0.9700 .
O9 C94 1.384(15) .
O9 C91 1.397(15) .
C91 C92 1.517(16) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C92 C93 1.524(16) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C93 C94 1.538(16) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C95 C95 1.46(5) 2_665
C95 C96 1.567(18) .
C96 C97 1.510(18) .
