#------------------------------------------------------------------------------
#$Date: 2018-08-12 02:01:03 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/16/7001675.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_7001675
loop_
_publ_author_name
'Johnson, Andrew L.'
'Davidson, Matthew G.'
'Pérez, Yolanda'
'Jones, Matthew D.'
'Merle, Nicolas'
'Raithby, Paul R.'
'Richards, Stephen P.'
_publ_section_title
;
 Synthesis and structure of aluminium amine-phenolate complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              5551
_journal_page_last               5558
_journal_paper_doi               10.1039/b904534a
_journal_year                    2009
_chemical_formula_sum            'C48.5 H57 Al N2 O4'
_chemical_formula_weight         758.94
_chemical_name_common            (Al(L3)H)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.324(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8680(8)
_cell_length_b                   12.9740(8)
_cell_length_c                   19.3130(13)
_cell_measurement_reflns_used    13451
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.716
_cell_volume                     4192.1(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker Kappa CCD diffractometer'
_diffrn_measurement_method       'Omega and phi 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  0.1227
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23956
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         8.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0593
_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)+(0.0506P)²+4.2334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                3288
_reflns_number_total             5176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B904534A.txt
_cod_data_source_block           '[Al(L3)H]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C48.50 H57 Al N2 O4'
_cod_database_code               7001675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.74850(7) 0.06338(8) 0.19270(6) 0.0322(3) Uani 1 1 d . . .
N1 N 0.83428(19) 0.1395(2) 0.26428(16) 0.0341(8) Uani 1 1 d . . .
N2 N 0.71968(19) 0.2103(2) 0.16061(16) 0.0313(8) Uani 1 1 d . . .
O1 O 0.69633(15) 0.02577(18) 0.26099(13) 0.0354(7) Uani 1 1 d . . .
O2 O 0.82169(16) -0.01129(18) 0.16159(14) 0.0387(7) Uani 1 1 d . . .
O3 O 0.67103(16) 0.01961(18) 0.12605(13) 0.0344(7) Uani 1 1 d . . .
O4 O 0.73110(18) 0.0366(2) 0.00749(16) 0.0419(7) Uani 1 1 d . . .
C1 C 0.8018(2) 0.2451(3) 0.2726(2) 0.0354(10) Uani 1 1 d . . .
H1A H 0.8444 0.2904 0.2959 0.042 Uiso 1 1 calc R . .
H1B H 0.7579 0.2423 0.3020 0.042 Uiso 1 1 calc R . .
C2 C 0.7712(2) 0.2881(3) 0.2018(2) 0.0353(10) Uani 1 1 d . . .
H2A H 0.7399 0.3515 0.2072 0.042 Uiso 1 1 calc R . .
H2B H 0.8168 0.3063 0.1766 0.042 Uiso 1 1 calc R . .
C11 C 0.7026(3) 0.0430(3) 0.3309(2) 0.0346(10) Uani 1 1 d . . .
C12 C 0.6347(3) 0.0281(3) 0.3645(2) 0.0378(10) Uani 1 1 d . . .
C13 C 0.6420(3) 0.0437(3) 0.4360(2) 0.0458(11) Uani 1 1 d . . .
H13 H 0.5964 0.0333 0.4593 0.055 Uiso 1 1 calc R . .
C14 C 0.7127(3) 0.0738(3) 0.4749(2) 0.0490(12) Uani 1 1 d . . .
C15 C 0.7786(3) 0.0893(3) 0.4400(2) 0.0450(11) Uani 1 1 d . . .
H15 H 0.8275 0.1114 0.4656 0.054 Uiso 1 1 calc R . .
C16 C 0.7749(3) 0.0734(3) 0.3685(2) 0.0369(10) Uani 1 1 d . . .
C17 C 0.5570(3) -0.0012(3) 0.3221(2) 0.0486(11) Uani 1 1 d . . .
H17A H 0.5140 0.0010 0.3518 0.073 Uiso 1 1 calc R . .
H17B H 0.5612 -0.0711 0.3037 0.073 Uiso 1 1 calc R . .
H17C H 0.5451 0.0473 0.2833 0.073 Uiso 1 1 calc R . .
C18 C 0.7182(4) 0.0915(5) 0.5531(3) 0.0770(16) Uani 1 1 d . . .
H18A H 0.7133 0.1654 0.5623 0.116 Uiso 1 1 calc R . .
H18B H 0.7699 0.0665 0.5758 0.116 Uiso 1 1 calc R . .
H18C H 0.6750 0.0542 0.5715 0.116 Uiso 1 1 calc R . .
C19 C 0.8482(2) 0.0854(3) 0.3327(2) 0.0389(10) Uani 1 1 d . . .
H19A H 0.8889 0.1240 0.3638 0.047 Uiso 1 1 calc R . .
H19B H 0.8703 0.0161 0.3253 0.047 Uiso 1 1 calc R . .
C21 C 0.9001(2) -0.0290(3) 0.1834(2) 0.0345(10) Uani 1 1 d . . .
C22 C 0.9341(3) -0.1229(3) 0.1661(2) 0.0377(10) Uani 1 1 d . . .
C23 C 1.0135(3) -0.1408(3) 0.1912(2) 0.0443(11) Uani 1 1 d . . .
H23 H 1.0364 -0.2046 0.1800 0.053 Uiso 1 1 calc R . .
C24 C 1.0618(3) -0.0705(3) 0.2319(2) 0.0434(11) Uani 1 1 d . . .
C25 C 1.0265(3) 0.0225(3) 0.2460(2) 0.0417(10) Uani 1 1 d . . .
H25 H 1.0577 0.0727 0.2729 0.050 Uiso 1 1 calc R . .
C26 C 0.9474(2) 0.0446(3) 0.2221(2) 0.0364(10) Uani 1 1 d . . .
C27 C 0.8848(3) -0.1981(3) 0.1202(2) 0.0466(11) Uani 1 1 d . . .
H27A H 0.8732 -0.1695 0.0730 0.070 Uiso 1 1 calc R . .
H27B H 0.8346 -0.2112 0.1392 0.070 Uiso 1 1 calc R . .
H27C H 0.9144 -0.2628 0.1183 0.070 Uiso 1 1 calc R . .
C28 C 1.1474(3) -0.0929(4) 0.2582(3) 0.0632(14) Uani 1 1 d . . .
H28A H 1.1779 -0.0996 0.2186 0.095 Uiso 1 1 calc R . .
H28B H 1.1508 -0.1573 0.2849 0.095 Uiso 1 1 calc R . .
H28C H 1.1694 -0.0363 0.2884 0.095 Uiso 1 1 calc R . .
C29 C 0.9120(2) 0.1471(3) 0.2351(2) 0.0388(10) Uani 1 1 d . . .
H29A H 0.9036 0.1859 0.1906 0.047 Uiso 1 1 calc R . .
H29B H 0.9504 0.1864 0.2680 0.047 Uiso 1 1 calc R . .
C31 C 0.5938(2) 0.0506(3) 0.12294(19) 0.0322(9) Uani 1 1 d . . .
C32 C 0.5327(2) -0.0165(3) 0.09581(19) 0.0354(10) Uani 1 1 d . . .
C33 C 0.4538(3) 0.0188(3) 0.0908(2) 0.0426(11) Uani 1 1 d . . .
H33 H 0.4123 -0.0263 0.0717 0.051 Uiso 1 1 calc R . .
C34 C 0.4333(2) 0.1158(3) 0.1120(2) 0.0430(11) Uani 1 1 d . . .
C35 C 0.4947(3) 0.1797(3) 0.1397(2) 0.0390(10) Uani 1 1 d . . .
H35 H 0.4821 0.2463 0.1555 0.047 Uiso 1 1 calc R . .
C36 C 0.5747(2) 0.1498(3) 0.1455(2) 0.0329(9) Uani 1 1 d . . .
C37 C 0.5508(3) -0.1235(3) 0.0735(2) 0.0456(11) Uani 1 1 d . . .
H37A H 0.6059 -0.1265 0.0624 0.068 Uiso 1 1 calc R . .
H37B H 0.5139 -0.1422 0.0320 0.068 Uiso 1 1 calc R . .
H37C H 0.5445 -0.1719 0.1113 0.068 Uiso 1 1 calc R . .
C38 C 0.3482(3) 0.1529(4) 0.1020(3) 0.0682(15) Uani 1 1 d . . .
H38A H 0.3427 0.2115 0.1330 0.102 Uiso 1 1 calc R . .
H38B H 0.3128 0.0970 0.1130 0.102 Uiso 1 1 calc R . .
H38C H 0.3337 0.1744 0.0534 0.102 Uiso 1 1 calc R . .
C39 C 0.6360(2) 0.2247(3) 0.1786(2) 0.0345(9) Uani 1 1 d . . .
H39A H 0.6377 0.2197 0.2299 0.041 Uiso 1 1 calc R . .
H39B H 0.6181 0.2953 0.1648 0.041 Uiso 1 1 calc R . .
C41 C 0.7941(3) 0.1023(3) 0.0163(2) 0.0373(10) Uani 1 1 d . . .
C42 C 0.8608(3) 0.0759(3) -0.0168(2) 0.0403(10) Uani 1 1 d . . .
C43 C 0.9250(3) 0.1426(3) -0.0117(2) 0.0478(11) Uani 1 1 d . . .
H43 H 0.9706 0.1240 -0.0332 0.057 Uiso 1 1 calc R . .
C44 C 0.9256(3) 0.2363(3) 0.0236(2) 0.0504(12) Uani 1 1 d . . .
C45 C 0.8578(3) 0.2623(3) 0.0536(2) 0.0450(11) Uani 1 1 d . . .
H45 H 0.8559 0.3275 0.0757 0.054 Uiso 1 1 calc R . .
C46 C 0.7925(2) 0.1969(3) 0.0525(2) 0.0370(10) Uani 1 1 d . . .
C47 C 0.8599(3) -0.0216(3) -0.0584(2) 0.0525(12) Uani 1 1 d . . .
H47A H 0.9120 -0.0312 -0.0748 0.079 Uiso 1 1 calc R . .
H47B H 0.8182 -0.0173 -0.0986 0.079 Uiso 1 1 calc R . .
H47C H 0.8489 -0.0801 -0.0290 0.079 Uiso 1 1 calc R . .
C48 C 0.9966(4) 0.3077(4) 0.0269(3) 0.0798(18) Uani 1 1 d . . .
H48A H 0.9959 0.3554 0.0662 0.120 Uiso 1 1 calc R . .
H48B H 0.9940 0.3468 -0.0167 0.120 Uiso 1 1 calc R . .
H48C H 1.0460 0.2671 0.0335 0.120 Uiso 1 1 calc R . .
C49 C 0.7186(2) 0.2309(3) 0.08311(19) 0.0348(10) Uani 1 1 d . . .
H49A H 0.6717 0.1955 0.0576 0.042 Uiso 1 1 calc R . .
H49B H 0.7112 0.3058 0.0749 0.042 Uiso 1 1 calc R . .
C1S C 0.2550(2) 0.1780(3) 0.2968(2) 0.0812(18) Uani 1 1 d G A 1
C2S C 0.2484(2) 0.2354(3) 0.3566(2) 0.094(2) Uani 1 1 d G A 1
H2S H 0.2850 0.2244 0.3975 0.112 Uiso 1 1 calc R A 1
C3S C 0.1883(3) 0.3087(3) 0.35640(18) 0.0830(17) Uani 1 1 d G A 1
H3S H 0.1839 0.3480 0.3973 0.100 Uiso 1 1 calc R A 1
C4S C 0.1348(2) 0.3247(3) 0.2965(2) 0.0786(17) Uani 1 1 d G A 1
H4S H 0.0938 0.3749 0.2963 0.094 Uiso 1 1 calc R A 1
C5S C 0.1414(2) 0.2674(3) 0.23666(18) 0.0882(19) Uani 1 1 d G A 1
H5S H 0.1048 0.2783 0.1957 0.106 Uiso 1 1 calc R A 1
C6S C 0.2015(3) 0.1940(3) 0.2368(2) 0.0721(16) Uani 1 1 d G A 1
H6S H 0.2059 0.1548 0.1960 0.086 Uiso 1 1 calc R A 1
C7S C 0.3253(4) 0.1044(5) 0.2974(4) 0.104(2) Uani 1 1 d . A 1
H7S1 H 0.3675 0.1371 0.2746 0.156 Uiso 1 1 calc R A 1
H7S2 H 0.3076 0.0411 0.2723 0.156 Uiso 1 1 calc R A 1
H7S3 H 0.3462 0.0874 0.3458 0.156 Uiso 1 1 calc R A 1
C11S C 1.0386(4) 0.0510(4) 0.4730(3) 0.0555(10) Uiso 0.50 1 d PGD B -1
C12S C 1.0090(4) 0.0896(4) 0.5317(3) 0.0555(10) Uiso 0.50 1 d PGD B -1
H12S H 1.0213 0.1581 0.5468 0.067 Uiso 0.50 1 calc PR B -1
C13S C 0.9613(4) 0.0281(5) 0.5684(3) 0.0555(10) Uiso 0.50 1 d PG B -1
H13S H 0.9411 0.0545 0.6086 0.067 Uiso 0.50 1 calc PR B -1
C14S C 0.9432(4) -0.0722(4) 0.5463(3) 0.0555(10) Uiso 0.50 1 d PG B -1
H14S H 0.9106 -0.1143 0.5714 0.067 Uiso 0.50 1 calc PR B -1
C15S C 0.9728(4) -0.1108(4) 0.4876(3) 0.0555(10) Uiso 0.50 1 d PG B -1
H15S H 0.9605 -0.1793 0.4725 0.067 Uiso 0.50 1 calc PR B -1
C16S C 1.0205(4) -0.0492(4) 0.4509(3) 0.0555(10) Uiso 0.50 1 d PGD B -1
H16S H 1.0408 -0.0756 0.4108 0.067 Uiso 0.50 1 calc PR B -1
C17S C 1.0931(6) 0.1162(7) 0.4341(5) 0.0555(10) Uiso 0.50 1 d PD B -1
H17D H 1.0660 0.1807 0.4190 0.083 Uiso 0.50 1 calc PR B -1
H17E H 1.1062 0.0783 0.3931 0.083 Uiso 0.50 1 calc PR B -1
H17F H 1.1424 0.1316 0.4650 0.083 Uiso 0.50 1 calc PR B -1
H4O H 0.707(3) 0.029(3) 0.051(3) 0.053(13) 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'
Al Al 0.0645 0.0514 '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'
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
_geom_angle_publ_flag
O2 Al1 O1 123.69(13) . . ?
O2 Al1 O3 93.43(13) . . ?
O1 Al1 O3 93.56(13) . . ?
O2 Al1 N2 124.59(13) . . ?
O1 Al1 N2 111.50(12) . . ?
O3 Al1 N2 87.40(12) . . ?
O2 Al1 N1 91.67(13) . . ?
O1 Al1 N1 90.31(13) . . ?
O3 Al1 N1 170.46(13) . . ?
N2 Al1 N1 83.07(13) . . ?
C19 N1 C1 110.9(3) . . ?
C19 N1 C29 108.6(3) . . ?
C1 N1 C29 109.3(3) . . ?
C19 N1 Al1 112.2(2) . . ?
C1 N1 Al1 105.6(2) . . ?
C29 N1 Al1 110.1(2) . . ?
C2 N2 C39 107.0(3) . . ?
C2 N2 C49 109.8(3) . . ?
C39 N2 C49 108.1(3) . . ?
C2 N2 Al1 111.7(2) . . ?
C39 N2 Al1 103.8(2) . . ?
C49 N2 Al1 115.9(2) . . ?
C11 O1 Al1 136.2(2) . . ?
C21 O2 Al1 134.1(2) . . ?
C31 O3 Al1 122.8(2) . . ?
C41 O4 H4O 111(3) . . ?
N1 C1 C2 109.3(3) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 110.0(3) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O1 C11 C16 121.0(3) . . ?
O1 C11 C12 118.3(4) . . ?
C16 C11 C12 120.7(4) . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 C17 122.7(4) . . ?
C11 C12 C17 119.4(4) . . ?
C14 C13 C12 123.0(4) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 117.8(4) . . ?
C13 C14 C18 121.5(4) . . ?
C15 C14 C18 120.7(5) . . ?
C14 C15 C16 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 119.0(4) . . ?
C15 C16 C19 120.5(4) . . ?
C11 C16 C19 120.4(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C16 114.4(3) . . ?
N1 C19 H19A 108.7 . . ?
C16 C19 H19A 108.7 . . ?
N1 C19 H19B 108.7 . . ?
C16 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O2 C21 C26 121.2(3) . . ?
O2 C21 C22 119.1(4) . . ?
C26 C21 C22 119.8(4) . . ?
C23 C22 C21 118.0(4) . . ?
C23 C22 C27 122.5(4) . . ?
C21 C22 C27 119.5(4) . . ?
C22 C23 C24 123.8(4) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C25 C24 C23 116.4(4) . . ?
C25 C24 C28 121.4(4) . . ?
C23 C24 C28 122.2(4) . . ?
C26 C25 C24 122.3(4) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 C29 121.2(4) . . ?
C21 C26 C29 119.0(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 N1 113.2(3) . . ?
C26 C29 H29A 108.9 . . ?
N1 C29 H29A 108.9 . . ?
C26 C29 H29B 108.9 . . ?
N1 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
O3 C31 C32 119.3(3) . . ?
O3 C31 C36 120.9(3) . . ?
C32 C31 C36 119.8(4) . . ?
C33 C32 C31 118.1(4) . . ?
C33 C32 C37 120.7(4) . . ?
C31 C32 C37 121.2(4) . . ?
C34 C33 C32 123.4(4) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C33 117.2(4) . . ?
C35 C34 C38 121.0(4) . . ?
C33 C34 C38 121.7(4) . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 119.1(4) . . ?
C35 C36 C39 117.4(3) . . ?
C31 C36 C39 123.4(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 N2 115.8(3) . . ?
C36 C39 H39A 108.3 . . ?
N2 C39 H39A 108.3 . . ?
C36 C39 H39B 108.3 . . ?
N2 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
O4 C41 C42 116.8(3) . . ?
O4 C41 C46 123.0(4) . . ?
C42 C41 C46 120.1(4) . . ?
C43 C42 C41 118.8(4) . . ?
C43 C42 C47 121.4(4) . . ?
C41 C42 C47 119.7(4) . . ?
C42 C43 C44 122.5(4) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C45 C44 C43 117.5(4) . . ?
C45 C44 C48 121.7(4) . . ?
C43 C44 C48 120.8(4) . . ?
C46 C45 C44 122.6(4) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C45 C46 C41 118.3(4) . . ?
C45 C46 C49 120.5(3) . . ?
C41 C46 C49 121.0(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 N2 115.3(3) . . ?
C46 C49 H49A 108.5 . . ?
N2 C49 H49A 108.5 . . ?
C46 C49 H49B 108.5 . . ?
N2 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 118.3(4) . . ?
C6S C1S C7S 121.5(4) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S C17S 120.5(5) . . ?
C16S C11S C17S 119.5(5) . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C12S C13S C14S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C11S C16S H16S 120.0 . . ?
C11S C17S H17D 109.5 . . ?
C11S C17S H17E 109.5 . . ?
H17D C17S H17E 109.5 . . ?
C11S C17S H17F 109.5 . . ?
H17D C17S H17F 109.5 . . ?
H17E C17S H17F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.736(3) . ?
Al1 O1 1.746(3) . ?
Al1 O3 1.805(3) . ?
Al1 N2 2.044(3) . ?
Al1 N1 2.114(3) . ?
N1 C19 1.487(5) . ?
N1 C1 1.492(5) . ?
N1 C29 1.496(5) . ?
N2 C2 1.493(5) . ?
N2 C39 1.508(5) . ?
N2 C49 1.518(5) . ?
O1 C11 1.360(4) . ?
O2 C21 1.355(5) . ?
O3 C31 1.357(4) . ?
O4 C41 1.355(5) . ?
O4 H4O 0.98(5) . ?
C1 C2 1.506(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.395(6) . ?
C11 C12 1.398(6) . ?
C12 C13 1.386(6) . ?
C12 C17 1.503(6) . ?
C13 C14 1.382(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 C18 1.517(7) . ?
C15 C16 1.390(6) . ?
C15 H15 0.9500 . ?
C16 C19 1.500(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C26 1.400(6) . ?
C21 C22 1.405(5) . ?
C22 C23 1.384(6) . ?
C22 C27 1.497(6) . ?
C23 C24 1.397(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(6) . ?
C24 C28 1.496(7) . ?
C25 C26 1.384(6) . ?
C25 H25 0.9500 . ?
C26 C29 1.491(5) . ?
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 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.399(5) . ?
C31 C36 1.409(5) . ?
C32 C33 1.398(6) . ?
C32 C37 1.498(6) . ?
C33 C34 1.382(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(6) . ?
C34 C38 1.502(7) . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 C39 1.502(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 C42 1.405(6) . ?
C41 C46 1.415(5) . ?
C42 C43 1.380(6) . ?
C42 C47 1.498(6) . ?
C43 C44 1.393(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(6) . ?
C44 C48 1.509(7) . ?
C45 C46 1.387(6) . ?
C45 H45 0.9500 . ?
C46 C49 1.513(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.523(7) . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C11S C17S 1.517(8) . ?
C12S C13S 1.3900 . ?
C12S H12S 0.9500 . ?
C13S C14S 1.3900 . ?
C13S H13S 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14S 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15S 0.9500 . ?
C16S H16S 0.9500 . ?
C17S H17D 0.9800 . ?
C17S H17E 0.9800 . ?
C17S H17F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4O O3 0.98(5) 1.65(5) 2.629(4) 176(4) .
