#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:45:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179261 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318184.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_4318184
loop_
_publ_author_name
'William O. Appiah'
'Angela D. DeGreeff'
'Gina L. Razidlo'
'Sarah J. Spessard'
'Maren Pink'
'Victor G. Young,'
'Gretchen E. Hofmeister'
_publ_section_title
;
 Linear Trimer Analogues of Calixarene as Chiral Coordinating Ligands:
 X-ray Crystallographic and NMR Spectroscopic Characterization of Chiral
 and Achiral Trisphenolates Complexed to Titanium(IV) and Aluminum(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3656
_journal_page_last               3667
_journal_paper_doi               10.1021/ic010685j
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'G. Hofmeister - Gustavus Adolphus College'
_chemical_formula_sum            'C54 H71 Al O3'
_chemical_formula_weight         795.09
_chemical_name_common            99358aa_Al(trisphenolate)2
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.311(2)
_cell_length_b                   20.250(2)
_cell_length_c                   23.093(2)
_cell_measurement_temperature    173(2)
_cell_volume                     10901.0(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            53253
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   'SADAB (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_description       'Multifaceted block'
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.195
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_obs          0.0623
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1052P)²+2.7351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2002
_refine_ls_wR_factor_obs         0.1775
_reflns_number_observed          6828
_reflns_number_total             9628
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010685j_2.cif
_cod_data_source_block           99358aa_Al(trisphenolate)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+2.7351P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+2.7351P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10901.2(18)
_cod_database_code               4318184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Al1 Al 0.5000 0.18347(4) 0.2500 0.0409(2) Uani 1 d S .
Al2 Al 0.5000 0.31951(4) 0.2500 0.0388(2) Uani 1 d S .
O1 O 0.52531(6) 0.14097(7) 0.19197(6) 0.0463(4) Uani 1 d . .
C1 C 0.62525(9) 0.13163(9) 0.21018(9) 0.0422(5) Uani 1 d . .
C2 C 0.57986(9) 0.13491(10) 0.17120(9) 0.0429(5) Uani 1 d . .
O2 O 0.54455(5) 0.25166(6) 0.27659(6) 0.0415(3) Uani 1 d . .
C3 C 0.58952(9) 0.13202(10) 0.11079(9) 0.0457(5) Uani 1 d . .
O3 O 0.46343(6) 0.36207(7) 0.30176(6) 0.0434(3) Uani 1 d . .
C4 C 0.64641(9) 0.12838(11) 0.09305(10) 0.0494(5) Uani 1 d . .
H4A H 0.65400(9) 0.12700(11) 0.05265(10) 0.059 Uiso 1 calc R .
C5 C 0.69308(9) 0.12662(11) 0.13087(10) 0.0487(5) Uani 1 d . .
C6 C 0.68148(9) 0.12789(10) 0.18938(9) 0.0460(5) Uani 1 d . .
H6A H 0.71238(9) 0.12619(10) 0.21616(9) 0.055 Uiso 1 calc R .
C7 C 0.61570(9) 0.13222(10) 0.27516(9) 0.0453(5) Uani 1 d . .
H7A H 0.57463(9) 0.12347(10) 0.28297(9) 0.054 Uiso 1 calc R .
H7B H 0.63811(9) 0.09581(10) 0.29267(9) 0.054 Uiso 1 calc R .
C8 C 0.63238(9) 0.19627(10) 0.30439(8) 0.0430(5) Uani 1 d . .
C9 C 0.68603(9) 0.19978(11) 0.33061(9) 0.0475(5) Uani 1 d . .
H9A H 0.70915(9) 0.16116(11) 0.33124(9) 0.057 Uiso 1 calc R .
C10 C 0.70750(10) 0.25691(11) 0.35592(9) 0.0490(5) Uani 1 d . .
C11 C 0.67125(9) 0.31142(11) 0.35660(9) 0.0471(5) Uani 1 d . .
H11A H 0.68449(9) 0.35108(11) 0.37403(9) 0.056 Uiso 1 calc R .
C12 C 0.61608(9) 0.31034(10) 0.33270(8) 0.0420(5) Uani 1 d . .
C13 C 0.59827(8) 0.25276(10) 0.30516(8) 0.0401(5) Uani 1 d . .
C14 C 0.57995(9) 0.37249(10) 0.33740(9) 0.0450(5) Uani 1 d . .
H14A H 0.56458(9) 0.38291(10) 0.29849(9) 0.054 Uiso 1 calc R .
H14B H 0.60538(9) 0.40940(10) 0.34886(9) 0.054 Uiso 1 calc R .
C15 C 0.53001(9) 0.36995(10) 0.37965(9) 0.0435(5) Uani 1 d . .
C16 C 0.47349(9) 0.36749(10) 0.35985(9) 0.0428(5) Uani 1 d . .
C17 C 0.42688(9) 0.37086(10) 0.39842(9) 0.0450(5) Uani 1 d . .
C18 C 0.44033(10) 0.37375(12) 0.45719(9) 0.0525(6) Uani 1 d . .
H18A H 0.40956(10) 0.37577(12) 0.48411(9) 0.063 Uiso 1 calc R .
C19 C 0.49600(10) 0.37387(13) 0.47884(10) 0.0567(6) Uani 1 d . .
C20 C 0.54055(10) 0.37279(11) 0.43884(9) 0.0512(5) Uani 1 d . .
H20A H 0.57906(10) 0.37402(11) 0.45225(9) 0.061 Uiso 1 calc R .
C21 C 0.53980(10) 0.13270(12) 0.06682(10) 0.0557(6) Uani 1 d . .
C22 C 0.50442(10) 0.19640(13) 0.07290(11) 0.0624(6) Uani 1 d . .
H22A H 0.5295(2) 0.23476(13) 0.0677(8) 0.094 Uiso 1 calc R .
H22B H 0.4870(6) 0.1980(4) 0.1115(3) 0.094 Uiso 1 calc R .
H22C H 0.4742(5) 0.1970(4) 0.0434(5) 0.094 Uiso 1 calc R .
C23 C 0.50113(11) 0.07250(14) 0.07690(13) 0.0720(7) Uani 1 d . .
H23A H 0.5237(2) 0.03200(15) 0.0724(8) 0.108 Uiso 1 calc R .
H23B H 0.4698(5) 0.0727(5) 0.0486(6) 0.108 Uiso 1 calc R .
H23C H 0.4852(7) 0.0743(5) 0.1161(3) 0.108 Uiso 1 calc R .
C24 C 0.56115(12) 0.1295(2) 0.00439(11) 0.0801(9) Uani 1 d . .
H24A H 0.5835(8) 0.0890(5) -0.0012(3) 0.120 Uiso 1 calc R .
H24B H 0.5854(7) 0.1679(6) -0.0037(3) 0.120 Uiso 1 calc R .
H24C H 0.52827(13) 0.1294(11) -0.02205(12) 0.120 Uiso 1 calc R .
C25 C 0.75457(10) 0.12510(13) 0.10673(11) 0.0593(6) Uani 1 d . .
C26 C 0.76207(13) 0.0653(2) 0.06674(15) 0.0940(10) Uani 1 d . .
H26A H 0.7344(7) 0.0681(6) 0.0348(6) 0.141 Uiso 1 calc R .
H26B H 0.7554(10) 0.0247(2) 0.0887(3) 0.141 Uiso 1 calc R .
H26C H 0.8011(4) 0.0651(7) 0.0511(8) 0.141 Uiso 1 calc R .
C27 C 0.79948(11) 0.1212(2) 0.15435(13) 0.0820(9) Uani 1 d . .
H27A H 0.83786(12) 0.1238(11) 0.1372(2) 0.123 Uiso 1 calc R .
H27B H 0.7954(6) 0.0793(5) 0.1752(6) 0.123 Uiso 1 calc R .
H27C H 0.7941(6) 0.1580(6) 0.1814(6) 0.123 Uiso 1 calc R .
C28 C 0.76436(12) 0.1877(2) 0.0717(2) 0.0924(10) Uani 1 d . .
H28A H 0.7345(6) 0.1917(6) 0.0420(7) 0.139 Uiso 1 calc R .
H28B H 0.8021(5) 0.1858(6) 0.0531(9) 0.139 Uiso 1 calc R .
H28C H 0.7627(10) 0.2261(2) 0.0975(2) 0.139 Uiso 1 calc R .
C29 C 0.76840(11) 0.25775(13) 0.38114(11) 0.0639(7) Uani 1 d . .
C30 C 0.7705(2) 0.2109(2) 0.43329(14) 0.0979(11) Uani 1 d . .
H30A H 0.7425(8) 0.2252(8) 0.4624(5) 0.147 Uiso 1 calc R .
H30B H 0.8091(3) 0.2116(10) 0.4502(7) 0.147 Uiso 1 calc R .
H30C H 0.7613(11) 0.1659(3) 0.4206(3) 0.147 Uiso 1 calc R .
C31 C 0.78575(13) 0.3265(2) 0.4009(2) 0.0914(10) Uani 1 d . .
H31A H 0.7599(7) 0.3412(5) 0.4317(7) 0.137 Uiso 1 calc R .
H31B H 0.7834(10) 0.3571(3) 0.3681(3) 0.137 Uiso 1 calc R .
H31C H 0.8252(4) 0.3254(3) 0.4155(10) 0.137 Uiso 1 calc R .
C32 C 0.81103(12) 0.2331(2) 0.3351(2) 0.1040(12) Uani 1 d . .
H32A H 0.8114(9) 0.2639(7) 0.3023(6) 0.156 Uiso 1 calc R .
H32B H 0.7993(7) 0.1893(6) 0.3216(9) 0.156 Uiso 1 calc R .
H32C H 0.8495(3) 0.2306(14) 0.3519(4) 0.156 Uiso 1 calc R .
C33 C 0.36430(9) 0.37085(11) 0.37694(9) 0.0492(5) Uani 1 d . .
C34 C 0.35438(10) 0.42974(12) 0.33638(11) 0.0591(6) Uani 1 d . .
H34A H 0.3634(7) 0.47084(13) 0.3569(3) 0.089 Uiso 1 calc R .
H34B H 0.3142(2) 0.4304(5) 0.3240(6) 0.089 Uiso 1 calc R .
H34C H 0.3793(5) 0.4256(4) 0.3024(4) 0.089 Uiso 1 calc R .
C35 C 0.35063(10) 0.30640(12) 0.34476(11) 0.0598(6) Uani 1 d . .
H35A H 0.3108(2) 0.3074(4) 0.3313(6) 0.090 Uiso 1 calc R .
H35B H 0.3560(7) 0.26888(14) 0.3710(2) 0.090 Uiso 1 calc R .
H35C H 0.3764(5) 0.3018(4) 0.3115(4) 0.090 Uiso 1 calc R .
C36 C 0.32135(10) 0.37753(15) 0.42685(11) 0.0668(7) Uani 1 d . .
H36A H 0.3296(5) 0.4179(5) 0.4488(5) 0.100 Uiso 1 calc R .
H36B H 0.3247(6) 0.3392(4) 0.4525(4) 0.100 Uiso 1 calc R .
H36C H 0.28233(12) 0.3798(9) 0.41121(12) 0.100 Uiso 1 calc R .
C37 C 0.50768(12) 0.3756(2) 0.54435(11) 0.0734(8) Uani 1 d D .
C38 C 0.4671(5) 0.3246(4) 0.5739(4) 0.103(4) Uani 0.470(10) d PD 1
H38A H 0.4272(5) 0.3352(18) 0.5643(22) 0.155 Uiso 0.470(10) calc PR 1
H38B H 0.4723(20) 0.3264(22) 0.6159(4) 0.155 Uiso 0.470(10) calc PR 1
H38C H 0.4763(18) 0.2801(5) 0.5599(21) 0.155 Uiso 0.470(10) calc PR 1
C39 C 0.4857(6) 0.4452(4) 0.5664(3) 0.116(4) Uani 0.470(10) d PD 1
H39A H 0.4449(9) 0.4501(15) 0.5572(28) 0.174 Uiso 0.470(10) calc PR 1
H39B H 0.5076(22) 0.4803(4) 0.5474(24) 0.174 Uiso 0.470(10) calc PR 1
H39C H 0.4911(29) 0.4482(15) 0.6085(6) 0.174 Uiso 0.470(10) calc PR 1
C40 C 0.5673(3) 0.3714(9) 0.5599(3) 0.141(8) Uani 0.470(10) d PD 1
H40A H 0.5864(9) 0.4132(17) 0.5506(36) 0.211 Uiso 0.470(10) calc PR 1
H40B H 0.5854(9) 0.3355(29) 0.5381(28) 0.211 Uiso 0.470(10) calc PR 1
H40C H 0.5707(3) 0.3627(45) 0.6015(8) 0.211 Uiso 0.470(10) calc PR 1
C38D C 0.4587(4) 0.3761(11) 0.5819(4) 0.217(13) Uani 0.530(10) d PD 2
H38D H 0.4354(31) 0.4153(35) 0.5739(41) 0.326 Uiso 0.530(10) calc PR 2
H38E H 0.4714(4) 0.3769(70) 0.6223(4) 0.326 Uiso 0.530(10) calc PR 2
H38F H 0.4357(31) 0.3363(33) 0.5751(42) 0.326 Uiso 0.530(10) calc PR 2
C39D C 0.5477(5) 0.4359(4) 0.5578(3) 0.126(4) Uani 0.530(10) d PD 2
H39D H 0.5269(11) 0.4771(4) 0.5503(29) 0.190 Uiso 0.530(10) calc PR 2
H39E H 0.5817(15) 0.4339(19) 0.5330(21) 0.190 Uiso 0.530(10) calc PR 2
H39F H 0.5594(25) 0.4345(20) 0.5985(8) 0.190 Uiso 0.530(10) calc PR 2
C40D C 0.5494(4) 0.3154(4) 0.5598(3) 0.090(2) Uani 0.530(10) d PD 2
H40D H 0.5834(10) 0.3170(14) 0.5349(14) 0.136 Uiso 0.530(10) calc PR 2
H40E H 0.5291(8) 0.2736(4) 0.5537(20) 0.136 Uiso 0.530(10) calc PR 2
H40F H 0.5612(17) 0.3186(14) 0.6005(6) 0.136 Uiso 0.530(10) calc PR 2
C41 C 0.7201(2) 0.0106(2) 0.3830(2) 0.1064(11) Uani 1 d DU .
C42 C 0.7618(2) 0.0223(2) 0.4240(2) 0.1191(13) Uani 1 d DU .
H42A H 0.7504(2) 0.0246(2) 0.4634(2) 0.143 Uiso 1 calc R .
C43 C 0.8174(2) 0.0305(2) 0.4116(2) 0.1200(13) Uani 1 d DU .
H43A H 0.8443(2) 0.0371(2) 0.4420(2) 0.144 Uiso 1 calc R .
C44 C 0.8352(2) 0.0295(2) 0.3568(2) 0.1074(12) Uani 1 d DU .
H44A H 0.8744(2) 0.0379(2) 0.3484(2) 0.129 Uiso 1 calc R .
C45 C 0.7979(2) 0.0168(2) 0.3125(2) 0.1177(14) Uani 1 d DU .
H45A H 0.8116(2) 0.0144(2) 0.2738(2) 0.141 Uiso 1 calc R .
C46 C 0.7397(2) 0.0072(2) 0.3242(2) 0.1253(14) Uani 1 d DU .
H46A H 0.7135(2) -0.0015(2) 0.2937(2) 0.150 Uiso 1 calc R .
C47 C 0.6598(2) 0.0019(3) 0.3967(3) 0.193(3) Uani 1 d DU .
H47A H 0.6561(2) -0.0177(3) 0.4353(3) 0.289 Uiso 1 d R .
H47B H 0.6422(2) -0.0274(3) 0.3680(3) 0.289 Uiso 1 d R .
H47C H 0.6405(2) 0.0448(3) 0.3960(3) 0.289 Uiso 1 d R .
C48A C 0.6364(5) -0.1121(6) 0.1068(5) 0.128(4) Uani 0.454(7) d PDU 3
C49A C 0.6495(5) -0.1734(6) 0.1343(6) 0.122(4) Uani 0.454(7) d PDU 3
H49A H 0.6409(5) -0.2139(6) 0.1155(6) 0.147 Uiso 0.454(7) calc PR 3
C50A C 0.6744(6) -0.1733(5) 0.1877(4) 0.154(5) Uani 0.454(7) d PDU 3
H50A H 0.6789(6) -0.2139(5) 0.2078(4) 0.185 Uiso 0.454(7) calc PR 3
C51A C 0.6933(7) -0.1153(6) 0.2133(5) 0.172(7) Uani 0.454(7) d PDU 3
H51A H 0.7151(7) -0.1166(6) 0.2480(5) 0.207 Uiso 0.454(7) calc PR 3
C52A C 0.6803(5) -0.0569(5) 0.1878(5) 0.144(4) Uani 0.454(7) d PDU 3
H52A H 0.6924(5) -0.0166(5) 0.2050(5) 0.172 Uiso 0.454(7) calc PR 3
C53A C 0.6491(8) -0.0561(7) 0.1364(8) 0.153(7) Uani 0.454(7) d PDU 3
H53A H 0.6362(8) -0.0150(7) 0.1216(8) 0.183 Uiso 0.454(7) calc PR 3
C54A C 0.6045(10) -0.1168(12) 0.0542(10) 0.319(19) Uani 0.454(7) d PDU 3
H54A H 0.5774(10) -0.0800(12) 0.0515(10) 0.478 Uiso 0.454(7) d PR 3
H54B H 0.5834(10) -0.1587(12) 0.0531(10) 0.478 Uiso 0.454(7) d PR 3
H54C H 0.6314(10) -0.1150(12) 0.0217(10) 0.478 Uiso 0.454(7) d PR 3
C48B C 0.6468(6) -0.1066(7) 0.1510(6) 0.177(5) Uani 0.546(7) d PDU 4
C49B C 0.6392(9) -0.1706(7) 0.1242(8) 0.229(10) Uani 0.546(7) d PDU 4
H49B H 0.6362(9) -0.2101(7) 0.1463(8) 0.275 Uiso 0.546(7) calc PR 4
C50B C 0.6365(5) -0.1707(6) 0.0614(7) 0.182(5) Uani 0.546(7) d PDU 4
H50B H 0.6345(5) -0.2114(6) 0.0410(7) 0.218 Uiso 0.546(7) calc PR 4
C51B C 0.6368(5) -0.1161(7) 0.0333(6) 0.146(4) Uani 0.546(7) d PDU 4
H51B H 0.6366(5) -0.1177(7) -0.0078(6) 0.175 Uiso 0.546(7) calc PR 4
C52B C 0.6375(5) -0.0578(5) 0.0587(5) 0.155(4) Uani 0.546(7) d PDU 4
H52B H 0.6340(5) -0.0190(5) 0.0360(5) 0.186 Uiso 0.546(7) calc PR 4
C53B C 0.6434(7) -0.0527(6) 0.1178(7) 0.145(5) Uani 0.546(7) d PDU 4
H53B H 0.6450(7) -0.0102(6) 0.1352(7) 0.174 Uiso 0.546(7) calc PR 4
C54B C 0.6451(12) -0.1021(13) 0.2156(8) 0.390(21) Uani 0.546(7) d PDU 4
H54D H 0.6527(12) -0.1457(13) 0.2323(8) 0.585 Uiso 0.546(7) d PR 4
H54E H 0.6069(12) -0.0870(13) 0.2276(8) 0.585 Uiso 0.546(7) d PR 4
H54F H 0.6741(12) -0.0707(13) 0.2292(8) 0.585 Uiso 0.546(7) d PR 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O1 Al1 O1 119.10(11) . 3_655 ?
O1 Al1 O2 108.31(7) . 3_655 ?
O1 Al1 O2 116.69(6) 3_655 3_655 ?
O1 Al1 O2 116.69(6) . . ?
O1 Al1 O2 108.31(7) 3_655 . ?
O2 Al1 O2 82.29(9) 3_655 . ?
O1 Al1 Al2 120.45(5) . . ?
O1 Al1 Al2 120.45(5) 3_655 . ?
O2 Al1 Al2 41.14(4) 3_655 . ?
O2 Al1 Al2 41.14(4) . . ?
O3 Al2 O3 119.16(10) 3_655 . ?
O3 Al2 O2 115.41(6) 3_655 3_655 ?
O3 Al2 O2 109.38(6) . 3_655 ?
O3 Al2 O2 109.38(6) 3_655 . ?
O3 Al2 O2 115.41(6) . . ?
O2 Al2 O2 82.57(9) 3_655 . ?
O3 Al2 Al1 120.42(5) 3_655 . ?
O3 Al2 Al1 120.42(5) . . ?
O2 Al2 Al1 41.28(4) 3_655 . ?
O2 Al2 Al1 41.28(4) . . ?
C2 O1 Al1 130.29(13) . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 C7 121.9(2) . . ?
C6 C1 C7 118.5(2) . . ?
O1 C2 C1 119.1(2) . . ?
O1 C2 C3 119.9(2) . . ?
C1 C2 C3 121.0(2) . . ?
C13 O2 Al2 130.33(12) . . ?
C13 O2 Al1 131.98(12) . . ?
Al2 O2 Al1 97.57(7) . . ?
C4 C3 C2 116.4(2) . . ?
C4 C3 C21 121.6(2) . . ?
C2 C3 C21 122.0(2) . . ?
C16 O3 Al2 130.09(12) . . ?
C3 C4 C5 124.1(2) . . ?
C6 C5 C4 117.4(2) . . ?
C6 C5 C25 122.6(2) . . ?
C4 C5 C25 120.0(2) . . ?
C5 C6 C1 121.4(2) . . ?
C8 C7 C1 114.2(2) . . ?
C9 C8 C13 117.7(2) . . ?
C9 C8 C7 118.0(2) . . ?
C13 C8 C7 124.3(2) . . ?
C10 C9 C8 123.3(2) . . ?
C9 C10 C11 116.5(2) . . ?
C9 C10 C29 120.1(2) . . ?
C11 C10 C29 123.3(2) . . ?
C10 C11 C12 122.8(2) . . ?
C13 C12 C11 117.9(2) . . ?
C13 C12 C14 124.2(2) . . ?
C11 C12 C14 118.0(2) . . ?
C12 C13 C8 121.6(2) . . ?
C12 C13 O2 119.4(2) . . ?
C8 C13 O2 119.1(2) . . ?
C12 C14 C15 116.3(2) . . ?
C20 C15 C16 119.4(2) . . ?
C20 C15 C14 119.6(2) . . ?
C16 C15 C14 120.9(2) . . ?
O3 C16 C15 119.1(2) . . ?
O3 C16 C17 119.5(2) . . ?
C15 C16 C17 121.3(2) . . ?
C18 C17 C16 116.4(2) . . ?
C18 C17 C33 121.8(2) . . ?
C16 C17 C33 121.8(2) . . ?
C19 C18 C17 124.0(2) . . ?
C20 C19 C18 117.3(2) . . ?
C20 C19 C37 121.5(2) . . ?
C18 C19 C37 121.3(2) . . ?
C15 C20 C19 121.5(2) . . ?
C24 C21 C23 107.5(2) . . ?
C24 C21 C22 107.3(2) . . ?
C23 C21 C22 109.7(2) . . ?
C24 C21 C3 112.1(2) . . ?
C23 C21 C3 109.6(2) . . ?
C22 C21 C3 110.5(2) . . ?
C27 C25 C28 108.9(2) . . ?
C27 C25 C26 108.4(2) . . ?
C28 C25 C26 108.7(3) . . ?
C27 C25 C5 112.4(2) . . ?
C28 C25 C5 108.4(2) . . ?
C26 C25 C5 109.9(2) . . ?
C31 C29 C30 108.8(2) . . ?
C31 C29 C10 111.7(2) . . ?
C30 C29 C10 108.7(2) . . ?
C31 C29 C32 109.4(3) . . ?
C30 C29 C32 108.8(3) . . ?
C10 C29 C32 109.4(2) . . ?
C36 C33 C34 107.0(2) . . ?
C36 C33 C35 107.7(2) . . ?
C34 C33 C35 109.5(2) . . ?
C36 C33 C17 112.1(2) . . ?
C34 C33 C17 109.8(2) . . ?
C35 C33 C17 110.6(2) . . ?
C38D C37 C19 117.0(4) . . ?
C40 C37 C19 114.5(4) . . ?
C40 C37 C38 116.0(7) . . ?
C19 C37 C38 107.9(4) . . ?
C38D C37 C39D 110.4(7) . . ?
C19 C37 C39D 108.5(3) . . ?
C40 C37 C39 106.6(7) . . ?
C19 C37 C39 106.3(4) . . ?
C38 C37 C39 104.6(6) . . ?
C38D C37 C40D 110.7(8) . . ?
C19 C37 C40D 108.1(3) . . ?
C39D C37 C40D 100.9(5) . . ?
C42 C41 C46 115.7(4) . . ?
C42 C41 C47 123.6(5) . . ?
C46 C41 C47 120.6(5) . . ?
C43 C42 C41 123.9(4) . . ?
C44 C43 C42 120.2(5) . . ?
C43 C44 C45 121.1(5) . . ?
C44 C45 C46 119.9(4) . . ?
C45 C46 C41 119.1(4) . . ?
C53A C48A C49A 117.2(12) . . ?
C53A C48A C54A 126.7(14) . . ?
C49A C48A C54A 115.6(12) . . ?
C50A C49A C48A 119.5(10) . . ?
C49A C50A C51A 121.5(10) . . ?
C52A C51A C50A 118.9(11) . . ?
C51A C52A C53A 119.8(10) . . ?
C48A C53A C52A 122.3(12) . . ?
C53B C48B C49B 118.6(13) . . ?
C53B C48B C54B 121.5(14) . . ?
C49B C48B C54B 118.5(13) . . ?
C48B C49B C50B 115.7(11) . . ?
C51B C50B C49B 120.4(12) . . ?
C50B C51B C52B 123.1(13) . . ?
C51B C52B C53B 120.8(11) . . ?
C48B C53B C52B 120.9(12) . . ?
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 O1 1.6984(14) . ?
Al1 O1 1.6985(14) 3_655 ?
Al1 O2 1.8336(14) 3_655 ?
Al1 O2 1.8336(14) . ?
Al1 Al2 2.7548(12) . ?
Al2 O3 1.7022(14) 3_655 ?
Al2 O3 1.7023(14) . ?
Al2 O2 1.8284(14) 3_655 ?
Al2 O2 1.8285(14) . ?
O1 C2 1.365(2) . ?
C1 C2 1.391(3) . ?
C1 C6 1.398(3) . ?
C1 C7 1.517(3) . ?
C2 C3 1.414(3) . ?
O2 C13 1.416(2) . ?
C3 C4 1.390(3) . ?
C3 C21 1.541(3) . ?
O3 C16 1.366(2) . ?
C4 C5 1.395(3) . ?
C5 C6 1.378(3) . ?
C5 C25 1.538(3) . ?
C7 C8 1.513(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.390(3) . ?
C10 C29 1.534(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.392(3) . ?
C12 C14 1.518(3) . ?
C14 C15 1.520(3) . ?
C15 C20 1.390(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.394(3) . ?
C17 C33 1.541(3) . ?
C18 C19 1.391(3) . ?
C19 C20 1.390(3) . ?
C19 C37 1.538(3) . ?
C21 C24 1.527(4) . ?
C21 C23 1.534(4) . ?
C21 C22 1.538(3) . ?
C25 C27 1.520(4) . ?
C25 C28 1.521(4) . ?
C25 C26 1.532(4) . ?
C29 C31 1.519(4) . ?
C29 C30 1.534(4) . ?
C29 C32 1.539(4) . ?
C33 C36 1.533(3) . ?
C33 C34 1.534(3) . ?
C33 C35 1.535(3) . ?
C37 C38D 1.434(8) . ?
C37 C40 1.438(8) . ?
C37 C38 1.558(9) . ?
C37 C39D 1.567(9) . ?
C37 C39 1.583(8) . ?
C37 C40D 1.600(7) . ?
C41 C42 1.378(6) . ?
C41 C46 1.433(6) . ?
C41 C47 1.451(6) . ?
C42 C43 1.339(6) . ?
C43 C44 1.332(5) . ?
C44 C45 1.367(6) . ?
C45 C46 1.397(6) . ?
C48A C53A 1.356(15) . ?
C48A C49A 1.426(14) . ?
C48A C54A 1.43(2) . ?
C49A C50A 1.362(15) . ?
C50A C51A 1.386(14) . ?
C51A C52A 1.355(14) . ?
C52A C53A 1.39(2) . ?
C48B C53B 1.337(14) . ?
C48B C49B 1.45(2) . ?
C48B C54B 1.49(2) . ?
C49B C50B 1.45(2) . ?
C50B C51B 1.282(14) . ?
C51B C52B 1.318(14) . ?
C52B C53B 1.375(15) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Al1 Al2 O3 -11.74(8) . . . 3_655 ?
O1 Al1 Al2 O3 168.26(8) 3_655 . . 3_655 ?
O2 Al1 Al2 O3 -94.91(8) 3_655 . . 3_655 ?
O2 Al1 Al2 O3 85.09(8) . . . 3_655 ?
O1 Al1 Al2 O3 168.27(8) . . . . ?
O1 Al1 Al2 O3 -11.74(8) 3_655 . . . ?
O2 Al1 Al2 O3 85.09(8) 3_655 . . . ?
O2 Al1 Al2 O3 -94.90(8) . . . . ?
O1 Al1 Al2 O2 83.17(8) . . . 3_655 ?
O1 Al1 Al2 O2 -96.83(8) 3_655 . . 3_655 ?
O2 Al1 Al2 O2 0.0 3_655 . . 3_655 ?
O2 Al1 Al2 O2 180.0 . . . 3_655 ?
O1 Al1 Al2 O2 -96.83(8) . . . . ?
O1 Al1 Al2 O2 83.17(8) 3_655 . . . ?
O2 Al1 Al2 O2 179.997(1) 3_655 . . . ?
O2 Al1 Al2 O2 0.0 . . . . ?
O1 Al1 O1 C2 -111.2(2) 3_655 . . . ?
O2 Al1 O1 C2 112.3(2) 3_655 . . . ?
O2 Al1 O1 C2 21.8(2) . . . . ?
Al2 Al1 O1 C2 68.8(2) . . . . ?
Al1 O1 C2 C1 36.5(3) . . . . ?
Al1 O1 C2 C3 -143.6(2) . . . . ?
C6 C1 C2 O1 -177.6(2) . . . . ?
C7 C1 C2 O1 2.1(3) . . . . ?
C6 C1 C2 C3 2.4(3) . . . . ?
C7 C1 C2 C3 -177.8(2) . . . . ?
O3 Al2 O2 C13 61.9(2) 3_655 . . . ?
O3 Al2 O2 C13 -75.7(2) . . . . ?
O2 Al2 O2 C13 176.3(2) 3_655 . . . ?
Al1 Al2 O2 C13 176.3(2) . . . . ?
O3 Al2 O2 Al1 -114.39(7) 3_655 . . . ?
O3 Al2 O2 Al1 107.97(8) . . . . ?
O2 Al2 O2 Al1 0.0 3_655 . . . ?
Al1 Al2 O2 Al1 0.0 . . . . ?
O1 Al1 O2 C13 -69.6(2) . . . . ?
O1 Al1 O2 C13 68.1(2) 3_655 . . . ?
O2 Al1 O2 C13 -176.2(2) 3_655 . . . ?
Al2 Al1 O2 C13 -176.2(2) . . . . ?
O1 Al1 O2 Al2 106.67(8) . . . . ?
O1 Al1 O2 Al2 -115.63(7) 3_655 . . . ?
O2 Al1 O2 Al2 0.0 3_655 . . . ?
Al2 Al1 O2 Al2 0.0 . . . . ?
O1 C2 C3 C4 177.6(2) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
O1 C2 C3 C21 -2.5(3) . . . . ?
C1 C2 C3 C21 177.5(2) . . . . ?
O3 Al2 O3 C16 -111.9(2) 3_655 . . . ?
O2 Al2 O3 C16 112.3(2) 3_655 . . . ?
O2 Al2 O3 C16 21.4(2) . . . . ?
Al1 Al2 O3 C16 68.1(2) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C21 C3 C4 C5 -179.0(2) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 C25 -177.8(2) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C25 C5 C6 C1 177.7(2) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C7 C1 C6 C5 179.5(2) . . . . ?
C2 C1 C7 C8 -107.0(2) . . . . ?
C6 C1 C7 C8 72.8(2) . . . . ?
C1 C7 C8 C9 -97.6(2) . . . . ?
C1 C7 C8 C13 80.2(2) . . . . ?
C13 C8 C9 C10 -1.7(3) . . . . ?
C7 C8 C9 C10 176.2(2) . . . . ?
C8 C9 C10 C11 3.0(3) . . . . ?
C8 C9 C10 C29 -176.8(2) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C29 C10 C11 C12 179.0(2) . . . . ?
C10 C11 C12 C13 -2.7(3) . . . . ?
C10 C11 C12 C14 178.5(2) . . . . ?
C11 C12 C13 C8 4.1(3) . . . . ?
C14 C12 C13 C8 -177.2(2) . . . . ?
C11 C12 C13 O2 -175.1(2) . . . . ?
C14 C12 C13 O2 3.6(3) . . . . ?
C9 C8 C13 C12 -2.0(3) . . . . ?
C7 C8 C13 C12 -179.8(2) . . . . ?
C9 C8 C13 O2 177.2(2) . . . . ?
C7 C8 C13 O2 -0.6(3) . . . . ?
Al2 O2 C13 C12 20.1(2) . . . . ?
Al1 O2 C13 C12 -164.77(14) . . . . ?
Al2 O2 C13 C8 -159.07(14) . . . . ?
Al1 O2 C13 C8 16.0(3) . . . . ?
C13 C12 C14 C15 73.4(3) . . . . ?
C11 C12 C14 C15 -107.9(2) . . . . ?
C12 C14 C15 C20 74.2(3) . . . . ?
C12 C14 C15 C16 -108.4(2) . . . . ?
Al2 O3 C16 C15 36.4(3) . . . . ?
Al2 O3 C16 C17 -144.0(2) . . . . ?
C20 C15 C16 O3 -177.4(2) . . . . ?
C14 C15 C16 O3 5.2(3) . . . . ?
C20 C15 C16 C17 2.9(3) . . . . ?
C14 C15 C16 C17 -174.5(2) . . . . ?
O3 C16 C17 C18 177.6(2) . . . . ?
C15 C16 C17 C18 -2.8(3) . . . . ?
O3 C16 C17 C33 -2.0(3) . . . . ?
C15 C16 C17 C33 177.6(2) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C33 C17 C18 C19 180.0(2) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C17 C18 C19 C37 -178.6(2) . . . . ?
C16 C15 C20 C19 -0.6(3) . . . . ?
C14 C15 C20 C19 176.8(2) . . . . ?
C18 C19 C20 C15 -1.7(4) . . . . ?
C37 C19 C20 C15 178.8(2) . . . . ?
C4 C3 C21 C24 -0.4(3) . . . . ?
C2 C3 C21 C24 179.7(2) . . . . ?
C4 C3 C21 C23 118.9(2) . . . . ?
C2 C3 C21 C23 -61.0(3) . . . . ?
C4 C3 C21 C22 -120.0(2) . . . . ?
C2 C3 C21 C22 60.1(3) . . . . ?
C6 C5 C25 C27 3.3(3) . . . . ?
C4 C5 C25 C27 -178.3(2) . . . . ?
C6 C5 C25 C28 -117.1(3) . . . . ?
C4 C5 C25 C28 61.3(3) . . . . ?
C6 C5 C25 C26 124.1(3) . . . . ?
C4 C5 C25 C26 -57.4(3) . . . . ?
C9 C10 C29 C31 174.0(2) . . . . ?
C11 C10 C29 C31 -5.8(3) . . . . ?
C9 C10 C29 C30 -65.9(3) . . . . ?
C11 C10 C29 C30 114.3(3) . . . . ?
C9 C10 C29 C32 52.7(3) . . . . ?
C11 C10 C29 C32 -127.1(3) . . . . ?
C18 C17 C33 C36 2.6(3) . . . . ?
C16 C17 C33 C36 -177.8(2) . . . . ?
C18 C17 C33 C34 121.4(2) . . . . ?
C16 C17 C33 C34 -59.0(3) . . . . ?
C18 C17 C33 C35 -117.6(2) . . . . ?
C16 C17 C33 C35 62.0(3) . . . . ?
C20 C19 C37 C38D -179.5(10) . . . . ?
C18 C19 C37 C38D 0.9(11) . . . . ?
C20 C19 C37 C40 -4.1(9) . . . . ?
C18 C19 C37 C40 176.3(8) . . . . ?
C20 C19 C37 C38 -135.0(5) . . . . ?
C18 C19 C37 C38 45.5(6) . . . . ?
C20 C19 C37 C39D 54.8(5) . . . . ?
C18 C19 C37 C39D -124.8(5) . . . . ?
C20 C19 C37 C39 113.3(6) . . . . ?
C18 C19 C37 C39 -66.3(6) . . . . ?
C20 C19 C37 C40D -53.8(5) . . . . ?
C18 C19 C37 C40D 126.6(5) . . . . ?
C46 C41 C42 C43 0.4(6) . . . . ?
C47 C41 C42 C43 -179.9(4) . . . . ?
C41 C42 C43 C44 1.9(7) . . . . ?
C42 C43 C44 C45 -3.5(6) . . . . ?
C43 C44 C45 C46 2.7(6) . . . . ?
C44 C45 C46 C41 -0.3(6) . . . . ?
C42 C41 C46 C45 -1.1(5) . . . . ?
C47 C41 C46 C45 179.1(4) . . . . ?
C53A C48A C49A C50A -0.9(18) . . . . ?
C54A C48A C49A C50A -173.0(15) . . . . ?
C48A C49A C50A C51A -7.4(20) . . . . ?
C49A C50A C51A C52A 8.3(21) . . . . ?
C50A C51A C52A C53A -0.9(22) . . . . ?
C49A C48A C53A C52A 8.3(22) . . . . ?
C54A C48A C53A C52A 179.4(17) . . . . ?
C51A C52A C53A C48A -7.5(25) . . . . ?
C53B C48B C49B C50B 8.4(22) . . . . ?
C54B C48B C49B C50B 175.0(16) . . . . ?
C48B C49B C50B C51B -4.7(23) . . . . ?
C49B C50B C51B C52B -2.5(21) . . . . ?
C50B C51B C52B C53B 6.1(19) . . . . ?
C49B C48B C53B C52B -5.3(22) . . . . ?
C54B C48B C53B C52B -171.5(16) . . . . ?
C51B C52B C53B C48B -2.0(21) . . . . ?
