#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:40:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178880 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/09/4110986.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_4110986
loop_
_publ_author_name
'Weiping Su'
'Youngjo Kim'
'Arkady Ellern'
'Ilia A. Guzei'
'John G. Verkade'
_publ_section_title
;
 Facile Synthesis of Monomeric Alumatranes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13727
_journal_page_last               13735
_journal_paper_doi               10.1021/ja0626786
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C108 H134 Al6 N4 O22'
_chemical_formula_sum            'C108 H134 Al6 N4 O22'
_chemical_formula_weight         2002.07
_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                 134.620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.345(11)
_cell_length_b                   18.611(5)
_cell_length_c                   26.234(7)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.57
_cell_volume                     12978(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32397
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         6770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0710
_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)+(0.1653P)²+24.2528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                5042
_reflns_number_total             6770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0626786si20060804_052600.cif
_cod_data_source_block           ver91
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        12978(6)
_cod_database_code               4110986
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
Al1 Al 0.10154(5) 0.18480(8) 0.90912(7) 0.0419(5) Uani 1 1 d .
Al2 Al 0.10496(5) 0.51655(8) 0.90328(8) 0.0530(5) Uani 1 1 d .
Al3 Al 0.0000 0.27151(10) 0.7500 0.0410(6) Uani 1 2 d S
Al4 Al 0.0000 0.42866(10) 0.7500 0.0455(6) Uani 1 2 d S
C1 C 0.19889(17) 0.2510(3) 1.0223(3) 0.0480(13) Uani 1 1 d .
C2 C 0.22973(18) 0.3048(3) 1.0338(3) 0.0552(14) Uani 1 1 d .
C3 C 0.2088(2) 0.3571(3) 0.9743(3) 0.0631(16) Uani 1 1 d .
H3A H 0.2317 0.3974 0.9935 0.095 Uiso 1 1 calc R
H3B H 0.1763 0.3744 0.9534 0.095 Uiso 1 1 calc R
H3C H 0.2049 0.3332 0.9378 0.095 Uiso 1 1 calc R
C4 C 0.2791(2) 0.3075(3) 1.0998(3) 0.0646(16) Uani 1 1 d .
H4 H 0.3000 0.3441 1.1082 0.078 Uiso 1 1 calc R
C5 C 0.2987(2) 0.2593(4) 1.1532(3) 0.0710(17) Uani 1 1 d .
C6 C 0.3543(2) 0.2628(4) 1.2249(4) 0.104(3) Uani 1 1 d .
H6A H 0.3753 0.2466 1.2180 0.155 Uiso 1 1 calc R
H6B H 0.3596 0.2320 1.2596 0.155 Uiso 1 1 calc R
H6C H 0.3630 0.3119 1.2424 0.155 Uiso 1 1 calc R
C7 C 0.2674(2) 0.2069(3) 1.1413(3) 0.0649(16) Uani 1 1 d .
H7 H 0.2801 0.1736 1.1776 0.078 Uiso 1 1 calc R
C8 C 0.21716(18) 0.2029(3) 1.0760(3) 0.0531(14) Uani 1 1 d .
C9 C 0.18171(19) 0.1481(3) 1.0639(3) 0.0538(14) Uani 1 1 d .
H9A H 0.2017 0.1119 1.1019 0.065 Uiso 1 1 calc R
H9B H 0.1606 0.1724 1.0680 0.065 Uiso 1 1 calc R
C10 C 0.10762(17) 0.0567(3) 0.8522(3) 0.0448(13) Uani 1 1 d .
C11 C 0.0811(2) 0.0125(3) 0.7930(3) 0.0561(14) Uani 1 1 d .
C12 C 0.0355(2) 0.0377(3) 0.7187(3) 0.080(2) Uani 1 1 d .
H12A H 0.0117 0.0588 0.7186 0.121 Uiso 1 1 calc R
H12B H 0.0199 -0.0028 0.6861 0.121 Uiso 1 1 calc R
H12C H 0.0453 0.0733 0.7035 0.121 Uiso 1 1 calc R
C13 C 0.0978(2) -0.0570(3) 0.8024(3) 0.0687(17) Uani 1 1 d .
H13 H 0.0799 -0.0866 0.7618 0.082 Uiso 1 1 calc R
C14 C 0.1395(2) -0.0854(3) 0.8684(3) 0.0672(16) Uani 1 1 d .
C15 C 0.1552(3) -0.1631(3) 0.8772(4) 0.106(3) Uani 1 1 d .
H15A H 0.1889 -0.1697 0.9242 0.158 Uiso 1 1 calc R
H15B H 0.1546 -0.1753 0.8407 0.158 Uiso 1 1 calc R
H15C H 0.1320 -0.1940 0.8724 0.158 Uiso 1 1 calc R
C16 C 0.1655(2) -0.0410(3) 0.9260(3) 0.0620(15) Uani 1 1 d .
H16 H 0.1943 -0.0586 0.9714 0.074 Uiso 1 1 calc R
C17 C 0.15064(18) 0.0305(3) 0.9198(3) 0.0515(14) Uani 1 1 d .
C18 C 0.18035(18) 0.0769(3) 0.9853(3) 0.0516(14) Uani 1 1 d .
H18A H 0.2063 0.0476 1.0278 0.062 Uiso 1 1 calc R
H18B H 0.1974 0.1146 0.9827 0.062 Uiso 1 1 calc R
C19 C 0.05542(19) 0.1420(3) 0.9591(3) 0.0579(15) Uani 1 1 d .
C20 C 0.0241(2) 0.1701(4) 0.9647(3) 0.084(2) Uani 1 1 d .
C21 C -0.0077(3) 0.2354(5) 0.9226(4) 0.118(3) Uani 1 1 d .
H21A H 0.0137 0.2748 0.9332 0.177 Uiso 1 1 calc R
H21B H -0.0255 0.2489 0.9356 0.177 Uiso 1 1 calc R
H21C H -0.0318 0.2245 0.8718 0.177 Uiso 1 1 calc R
C22 C 0.0246(3) 0.1375(6) 1.0135(4) 0.123(3) Uani 1 1 d .
H22 H 0.0040 0.1566 1.0187 0.148 Uiso 1 1 calc R
C23 C 0.0544(3) 0.0780(6) 1.0544(4) 0.117(3) Uani 1 1 d .
C24 C 0.0537(4) 0.0423(8) 1.1041(6) 0.187(6) Uani 1 1 d .
H24A H 0.0828 0.0572 1.1528 0.280 Uiso 1 1 calc R
H24B H 0.0544 -0.0094 1.1002 0.280 Uiso 1 1 calc R
H24C H 0.0233 0.0558 1.0918 0.280 Uiso 1 1 calc R
C25 C 0.0859(2) 0.0519(4) 1.0462(3) 0.087(2) Uani 1 1 d .
H25 H 0.1067 0.0121 1.0733 0.105 Uiso 1 1 calc R
C26 C 0.08645(19) 0.0834(3) 1.0000(3) 0.0562(14) Uani 1 1 d .
C27 C 0.11897(18) 0.0543(3) 0.9905(3) 0.0532(14) Uani 1 1 d .
H27A H 0.1422 0.0188 1.0281 0.064 Uiso 1 1 calc R
H27B H 0.0976 0.0295 0.9442 0.064 Uiso 1 1 calc R
C28 C 0.0595(2) 0.6482(3) 0.8942(4) 0.078(2) Uani 1 1 d .
C29 C 0.0168(2) 0.6927(3) 0.8468(4) 0.092(2) Uani 1 1 d .
C30 C -0.0332(2) 0.6648(4) 0.7783(4) 0.111(3) Uani 1 1 d .
H30A H -0.0285 0.6400 0.7508 0.166 Uiso 1 1 calc R
H30B H -0.0562 0.7046 0.7506 0.166 Uiso 1 1 calc R
H30C H -0.0469 0.6317 0.7895 0.166 Uiso 1 1 calc R
C31 C 0.0215(3) 0.7647(4) 0.8669(5) 0.119(3) Uani 1 1 d .
H31 H -0.0069 0.7947 0.8366 0.143 Uiso 1 1 calc R
C32 C 0.0654(3) 0.7929(4) 0.9282(5) 0.112(3) Uani 1 1 d .
C33 C 0.0690(3) 0.8732(4) 0.9436(7) 0.169(5) Uani 1 1 d .
H33A H 0.0898 0.8965 0.9390 0.254 Uiso 1 1 calc R
H33B H 0.0838 0.8798 0.9918 0.254 Uiso 1 1 calc R
H33C H 0.0356 0.8941 0.9096 0.254 Uiso 1 1 calc R
C34 C 0.1064(3) 0.7483(4) 0.9739(5) 0.107(3) Uani 1 1 d .
H34 H 0.1368 0.7672 1.0169 0.129 Uiso 1 1 calc R
C35 C 0.1042(2) 0.6759(3) 0.9582(4) 0.080(2) Uani 1 1 d .
C36 C 0.1501(2) 0.6299(3) 1.0083(3) 0.0782(19) Uani 1 1 d .
H36A H 0.1787 0.6601 1.0467 0.094 Uiso 1 1 calc R
H36B H 0.1449 0.5946 1.0304 0.094 Uiso 1 1 calc R
C37 C 0.1542(2) 0.5489(3) 0.8556(3) 0.0634(16) Uani 1 1 d .
C38 C 0.1662(2) 0.5145(4) 0.8225(3) 0.0754(18) Uani 1 1 d .
C39 C 0.1391(3) 0.4479(4) 0.7800(4) 0.095(2) Uani 1 1 d .
H39A H 0.1428 0.4118 0.8102 0.142 Uiso 1 1 calc R
H39B H 0.1530 0.4299 0.7623 0.142 Uiso 1 1 calc R
H39C H 0.1037 0.4586 0.7399 0.142 Uiso 1 1 calc R
C40 C 0.2045(3) 0.5439(5) 0.8321(4) 0.099(2) Uani 1 1 d .
H40 H 0.2132 0.5211 0.8100 0.119 Uiso 1 1 calc R
C41 C 0.2309(3) 0.6050(6) 0.8720(5) 0.111(3) Uani 1 1 d .
C42 C 0.2724(3) 0.6338(7) 0.8789(6) 0.167(5) Uani 1 1 d .
H42A H 0.2591 0.6409 0.8316 0.251 Uiso 1 1 calc R
H42B H 0.2998 0.5995 0.9052 0.251 Uiso 1 1 calc R
H42C H 0.2845 0.6792 0.9044 0.251 Uiso 1 1 calc R
C43 C 0.2186(2) 0.6373(4) 0.9054(4) 0.094(2) Uani 1 1 d .
H43 H 0.2362 0.6786 0.9335 0.113 Uiso 1 1 calc R
C44 C 0.1804(2) 0.6098(3) 0.8983(3) 0.0704(18) Uani 1 1 d .
C45 C 0.1665(2) 0.6437(3) 0.9325(4) 0.079(2) Uani 1 1 d .
H45A H 0.1341 0.6680 0.8958 0.095 Uiso 1 1 calc R
H45B H 0.1916 0.6804 0.9660 0.095 Uiso 1 1 calc R
C46 C 0.1759(2) 0.4572(3) 1.0470(3) 0.0626(16) Uani 1 1 d .
C47 C 0.1804(2) 0.4051(3) 1.0893(3) 0.0720(17) Uani 1 1 d .
C48 C 0.1369(3) 0.3554(4) 1.0569(4) 0.090(2) Uani 1 1 d .
H48A H 0.1070 0.3836 1.0344 0.135 Uiso 1 1 calc R
H48B H 0.1449 0.3257 1.0943 0.135 Uiso 1 1 calc R
H48C H 0.1307 0.3249 1.0214 0.135 Uiso 1 1 calc R
C49 C 0.2262(3) 0.4008(4) 1.1604(4) 0.097(2) Uani 1 1 d .
H49 H 0.2298 0.3665 1.1901 0.117 Uiso 1 1 calc R
C50 C 0.2664(3) 0.4442(5) 1.1894(4) 0.105(3) Uani 1 1 d .
C51 C 0.3157(3) 0.4362(6) 1.2674(4) 0.163(4) Uani 1 1 d .
H51A H 0.3178 0.4728 1.2957 0.245 Uiso 1 1 calc R
H51B H 0.3436 0.4417 1.2718 0.245 Uiso 1 1 calc R
H51C H 0.3171 0.3890 1.2845 0.245 Uiso 1 1 calc R
C52 C 0.2606(2) 0.4950(4) 1.1466(3) 0.087(2) Uani 1 1 d .
H52 H 0.2877 0.5256 1.1659 0.104 Uiso 1 1 calc R
C53 C 0.2155(2) 0.5027(3) 1.0748(3) 0.0676(16) Uani 1 1 d .
C54 C 0.21219(19) 0.5538(3) 1.0272(3) 0.0691(17) Uani 1 1 d .
H54A H 0.2387 0.5901 1.0573 0.083 Uiso 1 1 calc R
H54B H 0.2186 0.5271 1.0021 0.083 Uiso 1 1 calc R
N1 N 0.14850(13) 0.1109(2) 0.9933(2) 0.0447(10) Uani 1 1 d .
N2 N 0.16253(15) 0.5913(2) 0.9729(2) 0.0633(13) Uani 1 1 d .
O1 O 0.06302(12) 0.25837(18) 0.84219(17) 0.0463(9) Uani 1 1 d .
O2 O 0.15077(11) 0.24759(17) 0.95842(17) 0.0526(9) Uani 1 1 d .
O3 O 0.09193(11) 0.12531(16) 0.84602(16) 0.0467(9) Uani 1 1 d .
O4 O 0.05500(11) 0.17212(18) 0.91083(17) 0.0513(9) Uani 1 1 d .
O5 O 0.06026(12) 0.44197(19) 0.8453(2) 0.0508(10) Uani 1 1 d .
O6 O 0.05692(12) 0.57805(18) 0.8753(2) 0.0665(11) Uani 1 1 d .
O7 O 0.11673(12) 0.52221(18) 0.84811(19) 0.0625(10) Uani 1 1 d .
O8 O 0.13198(12) 0.46140(19) 0.97641(18) 0.0610(10) Uani 1 1 d .
O9 O -0.02582(11) 0.49568(17) 0.77240(18) 0.0585(10) Uani 1 1 d .
H2O H 0.0005 0.1902 0.8227 0.073 Uiso 1 1 d .
H1O H -0.0430 0.1749 0.7477 0.073 Uiso 1 1 d .
H3O H -0.0554 0.5080 0.7402 0.085 Uiso 1 1 d .
H4O H -0.0070 0.5385 0.7924 0.098 Uiso 1 1 d .
H5O H -0.0265 0.3474 0.7949 0.137 Uiso 1 1 d .
O10 O -0.01985(11) 0.35044(15) 0.76914(16) 0.0458(9) Uani 1 1 d .
O11 O -0.02315(11) 0.20478(17) 0.77675(16) 0.0507(9) Uani 1 1 d .
H1M H 0.085(3) 0.288(5) 0.863(5) 0.15(4) Uiso 1 1 d .
H5M H 0.065(2) 0.415(3) 0.874(3) 0.07(2) Uiso 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
O2 Al1 O4 127.15(18) . .
O2 Al1 O3 120.99(18) . .
O4 Al1 O3 111.83(17) . .
O2 Al1 O1 85.47(16) . .
O4 Al1 O1 89.99(16) . .
O3 Al1 O1 93.55(15) . .
O2 Al1 N1 89.55(15) . .
O4 Al1 N1 89.73(16) . .
O3 Al1 N1 92.55(15) . .
O1 Al1 N1 173.53(16) . .
O8 Al2 O7 130.19(19) . .
O8 Al2 O6 117.7(2) . .
O7 Al2 O6 112.1(2) . .
O8 Al2 O5 87.33(19) . .
O7 Al2 O5 88.41(19) . .
O6 Al2 O5 94.38(16) . .
O8 Al2 N2 89.16(18) . .
O7 Al2 N2 88.94(19) . .
O6 Al2 N2 92.97(17) . .
O5 Al2 N2 172.66(18) . .
O1 Al3 O1 164.9(2) . 2_556
O1 Al3 O10 94.27(15) . 2_556
O1 Al3 O10 97.63(15) 2_556 2_556
O1 Al3 O10 97.62(15) . .
O1 Al3 O10 94.27(15) 2_556 .
O10 Al3 O10 76.1(2) 2_556 .
O1 Al3 O11 84.61(14) . 2_556
O1 Al3 O11 85.55(15) 2_556 2_556
O10 Al3 O11 92.60(14) 2_556 2_556
O10 Al3 O11 168.63(16) . 2_556
O1 Al3 O11 85.55(15) . .
O1 Al3 O11 84.61(14) 2_556 .
O10 Al3 O11 168.63(16) 2_556 .
O10 Al3 O11 92.59(14) . .
O11 Al3 O11 98.7(2) 2_556 .
O10 Al4 O10 76.6(2) 2_556 .
O10 Al4 O5 97.59(15) 2_556 .
O10 Al4 O5 94.38(17) . .
O10 Al4 O5 94.38(17) 2_556 2_556
O10 Al4 O5 97.59(15) . 2_556
O5 Al4 O5 164.7(3) . 2_556
O10 Al4 O9 92.60(14) 2_556 2_556
O10 Al4 O9 169.21(16) . 2_556
O5 Al4 O9 86.06(17) . 2_556
O5 Al4 O9 83.96(15) 2_556 2_556
O10 Al4 O9 169.21(16) 2_556 .
O10 Al4 O9 92.59(14) . .
O5 Al4 O9 83.96(15) . .
O5 Al4 O9 86.05(17) 2_556 .
O9 Al4 O9 98.2(2) 2_556 .
O2 C1 C8 120.8(5) . .
O2 C1 C2 118.8(5) . .
C8 C1 C2 120.4(5) . .
C4 C2 C1 118.0(5) . .
C4 C2 C3 122.5(5) . .
C1 C2 C3 119.5(5) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C2 122.9(6) . .
C5 C4 H4 118.5 . .
C2 C4 H4 118.5 . .
C4 C5 C7 118.3(5) . .
C4 C5 C6 121.2(6) . .
C7 C5 C6 120.5(6) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 C8 120.8(6) . .
C5 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C1 C8 C7 119.5(5) . .
C1 C8 C9 119.3(4) . .
C7 C8 C9 121.1(5) . .
N1 C9 C8 114.5(4) . .
N1 C9 H9A 108.6 . .
C8 C9 H9A 108.6 . .
N1 C9 H9B 108.6 . .
C8 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
O3 C10 C11 120.9(4) . .
O3 C10 C17 119.4(4) . .
C11 C10 C17 119.6(4) . .
C13 C11 C10 118.7(5) . .
C13 C11 C12 118.9(5) . .
C10 C11 C12 122.4(5) . .
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 C14 123.5(5) . .
C11 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C16 C14 C13 117.1(5) . .
C16 C14 C15 120.8(6) . .
C13 C14 C15 122.0(6) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 C17 122.0(5) . .
C14 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C10 C17 C16 119.0(5) . .
C10 C17 C18 121.1(4) . .
C16 C17 C18 119.8(5) . .
N1 C18 C17 112.7(4) . .
N1 C18 H18A 109.1 . .
C17 C18 H18A 109.1 . .
N1 C18 H18B 109.1 . .
C17 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
O4 C19 C20 118.7(5) . .
O4 C19 C26 119.7(5) . .
C20 C19 C26 121.6(5) . .
C19 C20 C22 117.6(6) . .
C19 C20 C21 121.3(6) . .
C22 C20 C21 121.1(6) . .
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 . .
C23 C22 C20 122.5(7) . .
C23 C22 H22 118.7 . .
C20 C22 H22 118.7 . .
C22 C23 C25 117.0(6) . .
C22 C23 C24 122.5(8) . .
C25 C23 C24 120.6(8) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C23 121.3(6) . .
C26 C25 H25 119.3 . .
C23 C25 H25 119.3 . .
C25 C26 C19 119.9(5) . .
C25 C26 C27 120.9(5) . .
C19 C26 C27 119.1(5) . .
N1 C27 C26 113.1(4) . .
N1 C27 H27A 109.0 . .
C26 C27 H27A 109.0 . .
N1 C27 H27B 109.0 . .
C26 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
O6 C28 C35 120.5(5) . .
O6 C28 C29 119.4(5) . .
C35 C28 C29 120.1(5) . .
C31 C29 C28 117.6(6) . .
C31 C29 C30 120.1(6) . .
C28 C29 C30 122.3(5) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C29 122.8(7) . .
C32 C31 H31 118.6 . .
C29 C31 H31 118.6 . .
C31 C32 C34 118.6(6) . .
C31 C32 C33 119.9(7) . .
C34 C32 C33 121.4(7) . .
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 C35 121.7(7) . .
C32 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C28 C35 C34 119.2(6) . .
C28 C35 C36 120.8(5) . .
C34 C35 C36 120.0(6) . .
N2 C36 C35 113.3(5) . .
N2 C36 H36A 108.9 . .
C35 C36 H36A 108.9 . .
N2 C36 H36B 108.9 . .
C35 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
O7 C37 C38 119.6(5) . .
O7 C37 C44 118.5(6) . .
C38 C37 C44 121.9(6) . .
C40 C38 C37 116.9(7) . .
C40 C38 C39 122.7(7) . .
C37 C38 C39 120.4(6) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 C41 124.1(8) . .
C38 C40 H40 118.0 . .
C41 C40 H40 118.0 . .
C43 C41 C40 117.5(7) . .
C43 C41 C42 122.3(10) . .
C40 C41 C42 120.1(11) . .
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 C44 121.2(8) . .
C41 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C37 C44 C43 118.3(7) . .
C37 C44 C45 119.7(6) . .
C43 C44 C45 122.0(7) . .
C44 C45 N2 113.7(5) . .
C44 C45 H45A 108.8 . .
N2 C45 H45A 108.8 . .
C44 C45 H45B 108.8 . .
N2 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
O8 C46 C53 120.0(5) . .
O8 C46 C47 118.6(5) . .
C53 C46 C47 121.3(5) . .
C49 C47 C46 117.2(6) . .
C49 C47 C48 122.9(6) . .
C46 C47 C48 120.0(6) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 C47 123.1(7) . .
C50 C49 H49 118.5 . .
C47 C49 H49 118.5 . .
C52 C50 C49 118.2(7) . .
C52 C50 C51 121.3(8) . .
C49 C50 C51 120.5(9) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 C53 121.8(7) . .
C50 C52 H52 119.1 . .
C53 C52 H52 119.1 . .
C46 C53 C52 118.5(6) . .
C46 C53 C54 121.0(5) . .
C52 C53 C54 120.2(6) . .
N2 C54 C53 114.2(5) . .
N2 C54 H54A 108.7 . .
C53 C54 H54A 108.7 . .
N2 C54 H54B 108.7 . .
C53 C54 H54B 108.7 . .
H54A C54 H54B 107.6 . .
C18 N1 C9 108.8(4) . .
C18 N1 C27 109.2(4) . .
C9 N1 C27 109.4(4) . .
C18 N1 Al1 106.9(3) . .
C9 N1 Al1 110.8(3) . .
C27 N1 Al1 111.7(3) . .
C36 N2 C54 110.6(5) . .
C36 N2 C45 110.6(5) . .
C54 N2 C45 107.5(4) . .
C36 N2 Al2 106.7(3) . .
C54 N2 Al2 110.3(3) . .
C45 N2 Al2 111.2(3) . .
Al3 O1 Al1 139.1(2) . .
Al3 O1 H1M 124(7) . .
Al1 O1 H1M 96(6) . .
C1 O2 Al1 137.8(3) . .
C10 O3 Al1 132.2(3) . .
C19 O4 Al1 134.1(3) . .
Al2 O5 Al4 137.8(2) . .
Al2 O5 H5M 102(4) . .
Al4 O5 H5M 115(4) . .
C28 O6 Al2 131.4(3) . .
C37 O7 Al2 135.8(4) . .
C46 O8 Al2 138.0(4) . .
Al4 O9 H3O 118.1 . .
Al4 O9 H4O 112.6 . .
H3O O9 H4O 106.0 . .
Al4 O10 Al3 103.60(16) . .
Al4 O10 H5O 130.3 . .
Al3 O10 H5O 122.8 . .
Al3 O11 H2O 114.7 . .
Al3 O11 H1O 117.2 . .
H2O O11 H1O 116.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2 1.754(3) .
Al1 O4 1.786(4) .
Al1 O3 1.806(3) .
Al1 O1 1.865(3) .
Al1 N1 2.098(4) .
Al2 O8 1.741(4) .
Al2 O7 1.787(4) .
Al2 O6 1.794(4) .
Al2 O5 1.860(4) .
Al2 N2 2.093(4) .
Al3 O1 1.858(3) .
Al3 O1 1.858(3) 2_556
Al3 O10 1.866(3) 2_556
Al3 O10 1.866(3) .
Al3 O11 1.906(3) 2_556
Al3 O11 1.906(3) .
Al4 O10 1.856(3) 2_556
Al4 O10 1.856(3) .
Al4 O5 1.864(4) .
Al4 O5 1.864(3) 2_556
Al4 O9 1.904(4) 2_556
Al4 O9 1.904(4) .
C1 O2 1.346(6) .
C1 C8 1.379(7) .
C1 C2 1.390(7) .
C2 C4 1.384(7) .
C2 C3 1.510(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 C5 1.365(8) .
C4 H4 0.9400 .
C5 C7 1.379(8) .
C5 C6 1.539(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 C8 1.394(7) .
C7 H7 0.9400 .
C8 C9 1.517(7) .
C9 N1 1.489(6) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 O3 1.366(5) .
C10 C11 1.382(7) .
C10 C17 1.401(7) .
C11 C13 1.381(7) .
C11 C12 1.502(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 C14 1.383(8) .
C13 H13 0.9400 .
C14 C16 1.361(8) .
C14 C15 1.515(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C16 C17 1.406(7) .
C16 H16 0.9400 .
C17 C18 1.501(7) .
C18 N1 1.487(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.374(6) .
C19 C20 1.380(8) .
C19 C26 1.392(7) .
C20 C22 1.405(10) .
C20 C21 1.504(9) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 C23 1.392(11) .
C22 H22 0.9400 .
C23 C25 1.420(10) .
C23 C24 1.481(11) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C25 C26 1.361(8) .
C25 H25 0.9400 .
C26 C27 1.502(7) .
C27 N1 1.489(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 O6 1.375(6) .
C28 C35 1.391(8) .
C28 C29 1.412(8) .
C29 C31 1.404(9) .
C29 C30 1.507(9) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C31 C32 1.358(10) .
C31 H31 0.9400 .
C32 C34 1.375(10) .
C32 C33 1.530(10) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 C35 1.395(9) .
C34 H34 0.9400 .
C35 C36 1.494(9) .
C36 N2 1.484(8) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.364(7) .
C37 C38 1.382(9) .
C37 C44 1.399(8) .
C38 C40 1.379(9) .
C38 C39 1.490(9) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 H39C 0.9700 .
C40 C41 1.382(12) .
C40 H40 0.9400 .
C41 C43 1.379(12) .
C41 C42 1.526(11) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 H42C 0.9700 .
C43 C44 1.401(9) .
C43 H43 0.9400 .
C44 C45 1.457(9) .
C45 N2 1.522(8) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 O8 1.364(6) .
C46 C53 1.386(8) .
C46 C47 1.391(8) .
C47 C49 1.390(9) .
C47 C48 1.511(9) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C48 H48C 0.9700 .
C49 C50 1.371(11) .
C49 H49 0.9400 .
C50 C52 1.365(10) .
C50 C51 1.518(10) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 H51C 0.9700 .
C52 C53 1.396(8) .
C52 H52 0.9400 .
C53 C54 1.503(9) .
C54 N2 1.498(7) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
O1 H1M 0.81(9) .
O5 H5M 0.82(6) .
O9 H3O 0.8216 .
O9 H4O 0.9409 .
O10 H5O 0.8699 .
O11 H2O 0.9001 .
O11 H1O 0.8036 .
