#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/09/7010982.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_7010982
loop_
_publ_author_name
'Paul A. Cameron'
'Vernon C. Gibson'
'Carl Redshaw'
'John A. Segal'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Synthesis and characterisation of neutral and cationic alkyl aluminium
 complexes bearing N,O-Schiff base chelates with pendant donor arms
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              415
_journal_page_last               422
_journal_paper_doi               10.1039/b106131n
_journal_year                    2002
_chemical_formula_sum            'C52 H66 Al2 N4 O2'
_chemical_formula_weight         833.05
_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
_cell_angle_alpha                113.608(5)
_cell_angle_beta                 96.623(6)
_cell_angle_gamma                95.982(7)
_cell_formula_units_Z            4
_cell_length_a                   13.6167(10)
_cell_length_b                   18.114(2)
_cell_length_c                   22.0652(14)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      10.66
_cell_volume                     4885.6(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14666
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.22
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00057(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         12611
_refine_ls_number_restraints     2064
_refine_ls_restrained_S_all      1.228
_refine_ls_restrained_S_obs      1.316
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_obs          0.0713
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2160
_refine_ls_wR_factor_obs         0.1809
_reflns_number_observed          9453
_reflns_number_total             13981
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b106131n.txt
_cod_data_source_block           VG9834
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1343P)^2^+0.0000P] 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^)+(0.1343P)^2^+0.0000P] 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        4885.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52 H66 N4 O2 Al2'
_cod_database_code               7010982
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Al1 Al 0.02750(10) 0.50937(8) 0.17606(6) 0.0466(3) Uani 1 d . .
Al2 Al -0.02512(12) 0.38464(8) 0.22456(6) 0.0542(4) Uani 1 d . .
O1 O 0.0886(2) 0.4551(2) 0.22724(15) 0.0520(7) Uani 1 d . .
O2 O -0.0601(2) 0.4114(2) 0.14997(14) 0.0490(7) Uani 1 d . .
N1 N 0.0303(3) 0.6019(2) 0.2564(2) 0.0492(8) Uani 1 d . .
N2 N -0.0761(3) 0.5640(2) 0.1401(2) 0.0543(9) Uani 1 d . .
N3 N -0.1427(3) 0.4177(3) 0.2562(2) 0.0594(10) Uani 1 d . .
N4 N 0.0160(4) 0.3992(2) 0.3228(2) 0.0646(11) Uani 1 d . .
C1 C 0.1300(4) 0.5253(4) 0.1245(3) 0.0704(14) Uani 1 d . .
H1A H 0.1811(18) 0.4932(22) 0.1266(19) 0.106 Uiso 1 calc R .
H1B H 0.1594(25) 0.5819(6) 0.1432(15) 0.106 Uiso 1 calc R .
H1C H 0.0995(8) 0.5083(26) 0.0785(6) 0.106 Uiso 1 calc R .
C2 C -0.0355(6) 0.2651(3) 0.1824(3) 0.082(2) Uani 1 d . .
H2A H -0.0235(40) 0.2454(5) 0.2166(3) 0.123 Uiso 1 calc R .
H2B H 0.0134(27) 0.2504(4) 0.1534(21) 0.123 Uiso 1 calc R .
H2C H -0.1014(14) 0.2410(4) 0.1567(22) 0.123 Uiso 1 calc R .
C3 C 0.1783(4) 0.4964(3) 0.2712(2) 0.0504(10) Uani 1 d . .
C4 C 0.2677(4) 0.4636(3) 0.2670(2) 0.0594(12) Uani 1 d . .
C5 C 0.3496(4) 0.5091(4) 0.3177(3) 0.0677(13) Uani 1 d . .
H5A H 0.4080(4) 0.4865(4) 0.3174(3) 0.081 Uiso 1 calc R .
C6 C 0.3499(4) 0.5855(3) 0.3686(3) 0.0645(13) Uani 1 d . .
C7 C 0.2635(4) 0.6180(3) 0.3667(2) 0.0588(12) Uani 1 d . .
H7A H 0.2625(4) 0.6703(3) 0.3986(2) 0.071 Uiso 1 calc R .
C8 C 0.1765(4) 0.5759(3) 0.3190(2) 0.0505(10) Uani 1 d . .
C9 C 0.0890(4) 0.6198(3) 0.3223(2) 0.0500(10) Uani 1 d . .
H9A H 0.1169(4) 0.6781(3) 0.3418(2) 0.060 Uiso 1 calc R .
C10 C 0.0223(4) 0.6082(3) 0.3708(2) 0.0630(13) Uani 1 d . .
H10A H -0.0330(4) 0.6373(3) 0.3716(2) 0.095 Uiso 1 calc R .
H10B H 0.0610(4) 0.6290(3) 0.4152(2) 0.095 Uiso 1 calc R .
H10C H -0.0028(4) 0.5512(3) 0.3560(2) 0.095 Uiso 1 calc R .
C11 C -0.0199(3) 0.6615(3) 0.2520(2) 0.0478(10) Uani 1 d . .
C12 C -0.0226(4) 0.7386(3) 0.3012(3) 0.0593(12) Uani 1 d . .
H12A H 0.0112(4) 0.7539(3) 0.3446(3) 0.071 Uiso 1 calc R .
C13 C -0.0746(4) 0.7936(3) 0.2868(3) 0.0712(14) Uani 1 d . .
H13A H -0.0721(4) 0.8454(3) 0.3207(3) 0.085 Uiso 1 calc R .
C14 C -0.1291(5) 0.7746(4) 0.2252(3) 0.075(2) Uani 1 d . .
H14A H -0.1632(5) 0.8125(4) 0.2172(3) 0.090 Uiso 1 calc R .
C15 C -0.1328(4) 0.6953(3) 0.1734(3) 0.0631(12) Uani 1 d . .
C16 C -0.1904(5) 0.6666(4) 0.1077(3) 0.080(2) Uani 1 d . .
H16A H -0.2291(5) 0.7000(4) 0.0964(3) 0.096 Uiso 1 calc R .
C17 C -0.1880(5) 0.5894(4) 0.0617(3) 0.075(2) Uani 1 d . .
H17A H -0.2257(5) 0.5697(4) 0.0188(3) 0.090 Uiso 1 calc R .
C18 C -0.1298(4) 0.5412(3) 0.0790(3) 0.0674(14) Uani 1 d . .
H18A H -0.1275(4) 0.4897(3) 0.0463(3) 0.081 Uiso 1 calc R .
C19 C -0.0779(4) 0.6410(3) 0.1871(2) 0.0515(10) Uani 1 d . .
C20 C 0.2878(5) 0.3830(3) 0.2121(3) 0.075(2) Uani 1 d D .
C21 C 0.2432(11) 0.3746(9) 0.1397(5) 0.121(5) Uani 0.60 d PDU 1
H21A H 0.2718(11) 0.4213(9) 0.1335(5) 0.182 Uiso 0.60 calc PR 1
H21B H 0.1718(11) 0.3714(9) 0.1353(5) 0.182 Uiso 0.60 calc PR 1
H21C H 0.2590(11) 0.3259(9) 0.1063(5) 0.182 Uiso 0.60 calc PR 1
C22 C 0.2403(15) 0.3090(7) 0.2178(9) 0.149(7) Uani 0.60 d PDU 1
H22A H 0.1709(15) 0.3117(7) 0.2208(9) 0.224 Uiso 0.60 calc PR 1
H22B H 0.2737(15) 0.3062(7) 0.2574(9) 0.224 Uiso 0.60 calc PR 1
H22C H 0.2457(15) 0.2612(7) 0.1790(9) 0.224 Uiso 0.60 calc PR 1
C23 C 0.3994(9) 0.3763(9) 0.2075(7) 0.124(5) Uani 0.60 d PDU 1
H23A H 0.4318(9) 0.4236(9) 0.2038(7) 0.187 Uiso 0.60 calc PR 1
H23B H 0.4037(9) 0.3281(9) 0.1687(7) 0.187 Uiso 0.60 calc PR 1
H23C H 0.4318(9) 0.3731(9) 0.2472(7) 0.187 Uiso 0.60 calc PR 1
C21A C 0.1974(13) 0.3285(14) 0.1675(11) 0.118(7) Uiso 0.40 d PD 2
H21G H 0.1526(13) 0.3156(14) 0.1938(11) 0.177 Uiso 0.40 calc PR 2
H21H H 0.2155(13) 0.2791(14) 0.1367(11) 0.177 Uiso 0.40 calc PR 2
H21I H 0.1648(13) 0.3550(14) 0.1429(11) 0.177 Uiso 0.40 calc PR 2
C22A C 0.3365(16) 0.3374(14) 0.2512(10) 0.113(6) Uiso 0.40 d PD 2
H22G H 0.3962(16) 0.3715(14) 0.2810(10) 0.169 Uiso 0.40 calc PR 2
H22H H 0.3533(16) 0.2876(14) 0.2200(10) 0.169 Uiso 0.40 calc PR 2
H22I H 0.2901(16) 0.3250(14) 0.2767(10) 0.169 Uiso 0.40 calc PR 2
C23A C 0.3641(14) 0.4083(12) 0.1788(10) 0.101(5) Uiso 0.40 d PD 2
H23G H 0.4201(14) 0.4437(12) 0.2120(10) 0.151 Uiso 0.40 calc PR 2
H23H H 0.3356(14) 0.4368(12) 0.1545(10) 0.151 Uiso 0.40 calc PR 2
H23I H 0.3864(14) 0.3609(12) 0.1483(10) 0.151 Uiso 0.40 calc PR 2
C24 C 0.4435(5) 0.6277(4) 0.4230(3) 0.083(2) Uani 1 d D .
C25 C 0.4517(11) 0.5822(9) 0.4692(6) 0.121(5) Uani 0.65 d PD 1
H25A H 0.4541(11) 0.5257(9) 0.4427(6) 0.181 Uiso 0.65 calc PR 1
H25B H 0.3945(11) 0.5864(9) 0.4913(6) 0.181 Uiso 0.65 calc PR 1
H25C H 0.5117(11) 0.6063(9) 0.5022(6) 0.181 Uiso 0.65 calc PR 1
C26 C 0.5387(7) 0.6226(10) 0.3916(6) 0.117(5) Uani 0.65 d PD 1
H26A H 0.5415(7) 0.5665(10) 0.3642(6) 0.176 Uiso 0.65 calc PR 1
H26B H 0.5964(7) 0.6452(10) 0.4266(6) 0.176 Uiso 0.65 calc PR 1
H26C H 0.5377(7) 0.6528(10) 0.3645(6) 0.176 Uiso 0.65 calc PR 1
C27 C 0.4400(11) 0.7153(7) 0.4655(7) 0.142(7) Uani 0.65 d PDU 1
H27A H 0.3805(11) 0.7191(7) 0.4853(7) 0.213 Uiso 0.65 calc PR 1
H27B H 0.4393(11) 0.7453(7) 0.4382(7) 0.213 Uiso 0.65 calc PR 1
H27C H 0.4980(11) 0.7378(7) 0.5003(7) 0.213 Uiso 0.65 calc PR 1
C25A C 0.5358(22) 0.5910(20) 0.4132(19) 0.155(15) Uiso 0.35 d PD 2
H25G H 0.5538(22) 0.5866(20) 0.3712(19) 0.233 Uiso 0.35 calc PR 2
H25H H 0.5242(22) 0.5376(20) 0.4128(19) 0.233 Uiso 0.35 calc PR 2
H25I H 0.5893(22) 0.6249(20) 0.4492(19) 0.233 Uiso 0.35 calc PR 2
C26A C 0.4646(25) 0.7160(14) 0.4265(17) 0.135(11) Uiso 0.35 d PD 2
H26G H 0.4050(25) 0.7402(14) 0.4328(17) 0.203 Uiso 0.35 calc PR 2
H26H H 0.4843(25) 0.7135(14) 0.3854(17) 0.203 Uiso 0.35 calc PR 2
H26I H 0.5175(25) 0.7484(14) 0.4634(17) 0.203 Uiso 0.35 calc PR 2
C27A C 0.4088(26) 0.6373(21) 0.4877(14) 0.160(13) Uiso 0.35 d PD 2
H27G H 0.3490(26) 0.6613(21) 0.4909(14) 0.240 Uiso 0.35 calc PR 2
H27H H 0.4603(26) 0.6719(21) 0.5249(14) 0.240 Uiso 0.35 calc PR 2
H27I H 0.3952(26) 0.5846(21) 0.4885(14) 0.240 Uiso 0.35 calc PR 2
C28 C -0.1562(4) 0.3836(3) 0.1117(2) 0.0514(10) Uani 1 d . .
C29 C -0.1735(4) 0.3376(3) 0.0411(2) 0.0554(11) Uani 1 d . .
C30 C -0.2702(4) 0.3272(3) 0.0081(2) 0.0598(12) Uani 1 d . .
H30A H -0.2822(4) 0.3002(3) -0.0385(2) 0.072 Uiso 1 calc R .
C31 C -0.3504(4) 0.3540(3) 0.0393(3) 0.0643(13) Uani 1 d . .
C32 C -0.3319(4) 0.3876(3) 0.1095(2) 0.0603(12) Uani 1 d . .
H32A H -0.3849(4) 0.4012(3) 0.1326(2) 0.072 Uiso 1 calc R .
C33 C -0.2366(4) 0.4012(3) 0.1453(2) 0.0545(11) Uani 1 d . .
C34 C -0.2290(4) 0.4360(3) 0.2219(2) 0.0588(12) Uani 1 d . .
H34A H -0.2887(4) 0.4090(3) 0.2304(2) 0.071 Uiso 1 calc R .
C35 C -0.2348(5) 0.5277(3) 0.2517(3) 0.0713(14) Uani 1 d . .
H35A H -0.2298(5) 0.5478(3) 0.2995(3) 0.107 Uiso 1 calc R .
H35B H -0.2975(5) 0.5360(3) 0.2327(3) 0.107 Uiso 1 calc R .
H35C H -0.1806(5) 0.5565(3) 0.2414(3) 0.107 Uiso 1 calc R .
C36 C -0.1545(5) 0.4168(3) 0.3174(2) 0.0672(14) Uani 1 d . .
C37 C -0.2387(6) 0.4243(4) 0.3471(3) 0.087(2) Uani 1 d . .
H37A H -0.2970(6) 0.4325(4) 0.3260(3) 0.104 Uiso 1 calc R .
C38 C -0.2368(7) 0.4197(5) 0.4097(3) 0.099(2) Uani 1 d . .
H38A H -0.2952(7) 0.4231(5) 0.4280(3) 0.119 Uiso 1 calc R .
C39 C -0.1540(7) 0.4105(4) 0.4438(3) 0.099(3) Uani 1 d . .
H39A H -0.1559(7) 0.4077(4) 0.4849(3) 0.119 Uiso 1 calc R .
C40 C -0.0645(6) 0.4053(4) 0.4173(3) 0.082(2) Uani 1 d . .
C41 C 0.0274(6) 0.3979(4) 0.4483(3) 0.090(2) Uani 1 d . .
H41A H 0.0322(6) 0.3967(4) 0.4903(3) 0.109 Uiso 1 calc R .
C42 C 0.1092(6) 0.3923(4) 0.4183(3) 0.090(2) Uani 1 d . .
H42A H 0.1703(6) 0.3886(4) 0.4397(3) 0.108 Uiso 1 calc R .
C43 C 0.0999(5) 0.3922(4) 0.3541(3) 0.075(2) Uani 1 d . .
H43A H 0.1557(5) 0.3869(4) 0.3330(3) 0.090 Uiso 1 calc R .
C44 C -0.0671(5) 0.4057(3) 0.3526(2) 0.0664(14) Uani 1 d . .
C45 C -0.0977(4) 0.2941(3) -0.0022(2) 0.0638(13) Uani 1 d D .
C46 C -0.1285(7) 0.2029(5) -0.0231(7) 0.125(5) Uani 0.80 d PDU 1
H46A H -0.1293(7) 0.1925(5) 0.0162(7) 0.188 Uiso 0.80 calc PR 1
H46B H -0.0814(7) 0.1738(5) -0.0486(7) 0.188 Uiso 0.80 calc PR 1
H46C H -0.1941(7) 0.1850(5) -0.0501(7) 0.188 Uiso 0.80 calc PR 1
C47 C 0.0132(5) 0.3128(5) 0.0329(4) 0.077(2) Uani 0.80 d PD 1
H47A H 0.0168(5) 0.3021(5) 0.0723(4) 0.115 Uiso 0.80 calc PR 1
H47B H 0.0396(5) 0.3692(5) 0.0455(4) 0.115 Uiso 0.80 calc PR 1
H47C H 0.0518(5) 0.2788(5) 0.0026(4) 0.115 Uiso 0.80 calc PR 1
C48 C -0.0956(10) 0.3127(10) -0.0629(5) 0.149(5) Uani 0.80 d PDU 1
H48A H -0.0761(10) 0.3704(10) -0.0486(5) 0.224 Uiso 0.80 calc PR 1
H48B H -0.1611(10) 0.2953(10) -0.0901(5) 0.224 Uiso 0.80 calc PR 1
H48C H -0.0483(10) 0.2841(10) -0.0886(5) 0.224 Uiso 0.80 calc PR 1
C46A C -0.0810(32) 0.2174(18) 0.0040(21) 0.119(16) Uiso 0.20 d PD 2
H46G H -0.1445(32) 0.1836(18) -0.0038(21) 0.179 Uiso 0.20 calc PR 2
H46H H -0.0463(32) 0.2303(18) 0.0483(21) 0.179 Uiso 0.20 calc PR 2
H46I H -0.0416(32) 0.1887(18) -0.0285(21) 0.179 Uiso 0.20 calc PR 2
C47A C -0.0047(18) 0.3517(16) 0.0089(15) 0.078(8) Uiso 0.20 d PD 2
H47G H -0.0217(18) 0.3994(16) 0.0041(15) 0.118 Uiso 0.20 calc PR 2
H47H H 0.0363(18) 0.3257(16) -0.0235(15) 0.118 Uiso 0.20 calc PR 2
H47I H 0.0316(18) 0.3673(16) 0.0533(15) 0.118 Uiso 0.20 calc PR 2
C48A C -0.1468(19) 0.2668(16) -0.0780(10) 0.061(7) Uiso 0.20 d PD 2
H48G H -0.2079(19) 0.2291(16) -0.0883(10) 0.092 Uiso 0.20 calc PR 2
H48H H -0.1012(19) 0.2408(16) -0.1067(10) 0.092 Uiso 0.20 calc PR 2
H48I H -0.1613(19) 0.3138(16) -0.0849(10) 0.092 Uiso 0.20 calc PR 2
C49 C -0.4526(5) 0.3463(4) -0.0017(3) 0.076(2) Uani 1 d D .
C50 C -0.4361(10) 0.3900(8) -0.0484(6) 0.107(4) Uani 0.65 d PD 1
H50A H -0.3863(10) 0.3677(8) -0.0747(6) 0.161 Uiso 0.65 calc PR 1
H50B H -0.4140(10) 0.4474(8) -0.0218(6) 0.161 Uiso 0.65 calc PR 1
H50C H -0.4980(10) 0.3819(8) -0.0777(6) 0.161 Uiso 0.65 calc PR 1
C51 C -0.4934(9) 0.2569(6) -0.0494(6) 0.097(3) Uani 0.65 d PD 1
H51A H -0.4441(9) 0.2341(6) -0.0760(6) 0.146 Uiso 0.65 calc PR 1
H51B H -0.5533(9) 0.2541(6) -0.0784(6) 0.146 Uiso 0.65 calc PR 1
H51C H -0.5085(9) 0.2264(6) -0.0237(6) 0.146 Uiso 0.65 calc PR 1
C52 C -0.5304(10) 0.3810(11) 0.0395(6) 0.124(5) Uani 0.65 d PDU 1
H52A H -0.5919(10) 0.3739(11) 0.0102(6) 0.186 Uiso 0.65 calc PR 1
H52B H -0.5077(10) 0.4382(11) 0.0668(6) 0.186 Uiso 0.65 calc PR 1
H52C H -0.5413(10) 0.3532(11) 0.0677(6) 0.186 Uiso 0.65 calc PR 1
C50A C -0.4517(27) 0.3354(19) -0.0722(11) 0.152(14) Uiso 0.35 d PD 2
H50G H -0.5188(27) 0.3312(19) -0.0937(11) 0.228 Uiso 0.35 calc PR 2
H50H H -0.4259(27) 0.2864(19) -0.0961(11) 0.228 Uiso 0.35 calc PR 2
H50I H -0.4101(27) 0.3814(19) -0.0723(11) 0.228 Uiso 0.35 calc PR 2
C51A C -0.5245(18) 0.2749(12) -0.0019(13) 0.110(7) Uiso 0.35 d PD 2
H51G H -0.5254(18) 0.2816(12) 0.0434(13) 0.166 Uiso 0.35 calc PR 2
H51H H -0.5023(18) 0.2244(12) -0.0266(13) 0.166 Uiso 0.35 calc PR 2
H51I H -0.5908(18) 0.2741(12) -0.0227(13) 0.166 Uiso 0.35 calc PR 2
C52A C -0.4970(19) 0.4229(11) 0.0366(12) 0.099(7) Uiso 0.35 d PD 2
H52G H -0.4972(19) 0.4294(11) 0.0820(12) 0.148 Uiso 0.35 calc PR 2
H52H H -0.5645(19) 0.4172(11) 0.0150(12) 0.148 Uiso 0.35 calc PR 2
H52I H -0.4572(19) 0.4701(11) 0.0369(12) 0.148 Uiso 0.35 calc PR 2
Al1' Al 0.45229(9) 0.87899(8) 0.68312(6) 0.0431(3) Uani 1 d . .
Al2' Al 0.56127(10) 1.03936(8) 0.78038(6) 0.0472(3) Uani 1 d . .
O1' O 0.5843(2) 0.9482(2) 0.70777(14) 0.0459(6) Uani 1 d . .
O2' O 0.4567(2) 0.9517(2) 0.77160(13) 0.0437(6) Uani 1 d . .
N1' N 0.4244(2) 0.9035(2) 0.6085(2) 0.0449(8) Uani 1 d . .
N2' N 0.2963(3) 0.8471(2) 0.6629(2) 0.0547(9) Uani 1 d . .
N3' N 0.4632(3) 1.1019(2) 0.7732(2) 0.0514(9) Uani 1 d . .
N4' N 0.6467(3) 1.1231(3) 0.7578(2) 0.0671(12) Uani 1 d . .
C1' C 0.4893(5) 0.7710(3) 0.6615(3) 0.0704(14) Uani 1 d . .
H1'1 H 0.5347(28) 0.7610(12) 0.6300(18) 0.106 Uiso 1 calc R .
H1'2 H 0.4301(6) 0.7301(4) 0.6422(22) 0.106 Uiso 1 calc R .
H1'3 H 0.5211(32) 0.7687(10) 0.7017(5) 0.106 Uiso 1 calc R .
C2' C 0.6302(4) 1.0725(4) 0.8727(2) 0.0698(14) Uani 1 d . .
H2'1 H 0.5839(10) 1.0610(26) 0.8987(6) 0.105 Uiso 1 calc R .
H2'2 H 0.6559(30) 1.1300(6) 0.8923(8) 0.105 Uiso 1 calc R .
H2'3 H 0.6847(22) 1.0427(21) 0.8723(3) 0.105 Uiso 1 calc R .
C3' C 0.6451(3) 0.9315(3) 0.6583(2) 0.0479(10) Uani 1 d . .
C4' C 0.7424(4) 0.9134(3) 0.6669(3) 0.0598(12) Uani 1 d . .
C5' C 0.7931(4) 0.8983(4) 0.6122(3) 0.0700(14) Uani 1 d . .
H5'A H 0.8587(4) 0.8890(4) 0.6175(3) 0.084 Uiso 1 calc R .
C6' C 0.7529(4) 0.8964(4) 0.5511(3) 0.0690(15) Uani 1 d . .
C7' C 0.6566(4) 0.9100(3) 0.5443(3) 0.0597(12) Uani 1 d . .
H7'A H 0.6263(4) 0.9074(3) 0.5033(3) 0.072 Uiso 1 calc R .
C8' C 0.6020(3) 0.9277(3) 0.5967(2) 0.0482(10) Uani 1 d . .
C9' C 0.4961(3) 0.9411(3) 0.5801(2) 0.0477(10) Uani 1 d . .
H9'A H 0.4767(3) 0.9126(3) 0.5312(2) 0.057 Uiso 1 calc R .
C10' C 0.4894(4) 1.0300(3) 0.5981(2) 0.0567(11) Uani 1 d . .
H10D H 0.4211(4) 1.0353(3) 0.5867(2) 0.085 Uiso 1 calc R .
H10E H 0.5307(4) 1.0499(3) 0.5737(2) 0.085 Uiso 1 calc R .
H10F H 0.5122(4) 1.0612(3) 0.6454(2) 0.085 Uiso 1 calc R .
C11' C 0.3294(3) 0.8778(3) 0.5727(2) 0.0514(10) Uani 1 d . .
C12' C 0.2922(4) 0.8795(4) 0.5116(2) 0.0624(12) Uani 1 d . .
H12B H 0.3350(4) 0.9011(4) 0.4906(2) 0.075 Uiso 1 calc R .
C13' C 0.1916(4) 0.8492(4) 0.4813(3) 0.078(2) Uani 1 d . .
H13B H 0.1701(4) 0.8495(4) 0.4399(3) 0.093 Uiso 1 calc R .
C14' C 0.1247(4) 0.8195(4) 0.5101(3) 0.077(2) Uani 1 d . .
H14B H 0.0586(4) 0.7991(4) 0.4885(3) 0.092 Uiso 1 calc R .
C15' C 0.1565(4) 0.8199(3) 0.5733(3) 0.0659(13) Uani 1 d . .
C16' C 0.0922(4) 0.7981(4) 0.6103(4) 0.080(2) Uani 1 d . .
H16B H 0.0241(4) 0.7813(4) 0.5932(4) 0.096 Uiso 1 calc R .
C17' C 0.1291(5) 0.8015(4) 0.6717(4) 0.086(2) Uani 1 d . .
H17B H 0.0859(5) 0.7875(4) 0.6965(4) 0.103 Uiso 1 calc R .
C18' C 0.2316(4) 0.8258(4) 0.6973(3) 0.0727(15) Uani 1 d . .
H18B H 0.2558(4) 0.8274(4) 0.7391(3) 0.087 Uiso 1 calc R .
C19' C 0.2577(3) 0.8467(3) 0.6028(2) 0.0523(10) Uani 1 d . .
C20' C 0.7999(4) 0.9025(5) 0.7264(3) 0.089(2) Uani 1 d D .
C21' C 0.7491(10) 0.9135(12) 0.7826(6) 0.115(6) Uani 0.60 d PDU 1
H21D H 0.6838(10) 0.8804(12) 0.7667(6) 0.172 Uiso 0.60 calc PR 1
H21E H 0.7425(10) 0.9699(12) 0.8051(6) 0.172 Uiso 0.60 calc PR 1
H21F H 0.7872(10) 0.8974(12) 0.8133(6) 0.172 Uiso 0.60 calc PR 1
C22' C 0.9049(8) 0.9523(9) 0.7455(7) 0.125(5) Uani 0.60 d PDU 1
H22D H 0.9338(8) 0.9419(9) 0.7058(7) 0.187 Uiso 0.60 calc PR 1
H22E H 0.9458(8) 0.9369(9) 0.7755(7) 0.187 Uiso 0.60 calc PR 1
H22F H 0.9011(8) 1.0094(9) 0.7674(7) 0.187 Uiso 0.60 calc PR 1
C23' C 0.8221(8) 0.8105(7) 0.6941(5) 0.084(3) Uani 0.60 d PD 1
H23D H 0.8559(8) 0.8030(7) 0.6567(5) 0.126 Uiso 0.60 calc PR 1
H23E H 0.7600(8) 0.7730(7) 0.6790(5) 0.126 Uiso 0.60 calc PR 1
H23F H 0.8637(8) 0.8005(7) 0.7273(5) 0.126 Uiso 0.60 calc PR 1
C21B C 0.8452(18) 0.9935(10) 0.7861(11) 0.130(8) Uiso 0.40 d PD 2
H21J H 0.7938(18) 1.0270(10) 0.7930(11) 0.194 Uiso 0.40 calc PR 2
H21K H 0.9003(18) 1.0181(10) 0.7733(11) 0.194 Uiso 0.40 calc PR 2
H21L H 0.8680(18) 0.9885(10) 0.8269(11) 0.194 Uiso 0.40 calc PR 2
C22B C 0.8789(16) 0.8578(14) 0.7194(13) 0.127(8) Uiso 0.40 d PD 2
H22J H 0.9046(16) 0.8584(14) 0.7620(13) 0.190 Uiso 0.40 calc PR 2
H22K H 0.9313(16) 0.8819(14) 0.7041(13) 0.190 Uiso 0.40 calc PR 2
H22L H 0.8551(16) 0.8024(14) 0.6874(13) 0.190 Uiso 0.40 calc PR 2
C23B C 0.7252(14) 0.8753(11) 0.7672(10) 0.078(5) Uiso 0.40 d PD 2
H23J H 0.6708(14) 0.9057(11) 0.7722(10) 0.117 Uiso 0.40 calc PR 2
H23K H 0.7607(14) 0.8857(11) 0.8108(10) 0.117 Uiso 0.40 calc PR 2
H23L H 0.6993(14) 0.8180(11) 0.7433(10) 0.117 Uiso 0.40 calc PR 2
C24' C 0.8131(5) 0.8735(5) 0.4931(4) 0.098(3) Uani 1 d D .
C25' C 0.9132(6) 0.9290(5) 0.5155(5) 0.142(4) Uani 1 d DU .
H25D H 0.9029(6) 0.9844(5) 0.5281(5) 0.213 Uiso 1 calc R .
H25E H 0.9508(6) 0.9136(5) 0.4794(5) 0.213 Uiso 1 calc R .
H25F H 0.9496(6) 0.9241(5) 0.5533(5) 0.213 Uiso 1 calc R .
C26' C 0.8310(5) 0.7861(5) 0.4734(4) 0.101(2) Uani 1 d D .
H26D H 0.7678(5) 0.7501(5) 0.4591(4) 0.152 Uiso 1 calc R .
H26E H 0.8677(5) 0.7818(5) 0.5114(4) 0.152 Uiso 1 calc R .
H26F H 0.8689(5) 0.7713(5) 0.4375(4) 0.152 Uiso 1 calc R .
C27' C 0.7559(7) 0.8790(7) 0.4319(4) 0.144(4) Uani 1 d DU .
H27D H 0.6923(7) 0.8436(7) 0.4178(4) 0.216 Uiso 1 calc R .
H27E H 0.7940(7) 0.8627(7) 0.3960(4) 0.216 Uiso 1 calc R .
H27F H 0.7454(7) 0.9343(7) 0.4432(4) 0.216 Uiso 1 calc R .
C28' C 0.3908(3) 0.9731(2) 0.8176(2) 0.0413(9) Uani 1 d . .
C29' C 0.3761(4) 0.9326(3) 0.8601(2) 0.0501(10) Uani 1 d . .
C30' C 0.3048(4) 0.9586(3) 0.9013(2) 0.0553(11) Uani 1 d . .
H30B H 0.2915(4) 0.9310(3) 0.9278(2) 0.066 Uiso 1 calc R .
C31' C 0.2525(4) 1.0212(3) 0.9064(2) 0.0540(11) Uani 1 d . .
C32' C 0.2753(3) 1.0619(3) 0.8662(2) 0.0530(10) Uani 1 d . .
H32B H 0.2442(3) 1.1063(3) 0.8693(2) 0.064 Uiso 1 calc R .
C33' C 0.3424(3) 1.0385(3) 0.8224(2) 0.0457(9) Uani 1 d . .
C34' C 0.3590(3) 1.0885(3) 0.7818(2) 0.0495(10) Uani 1 d . .
H34B H 0.3431(3) 1.1426(3) 0.8081(2) 0.059 Uiso 1 calc R .
C35' C 0.2850(4) 1.0531(3) 0.7149(2) 0.0582(11) Uani 1 d . .
H35D H 0.2974(4) 1.0858(3) 0.6906(2) 0.087 Uiso 1 calc R .
H35E H 0.2176(4) 1.0532(3) 0.7237(2) 0.087 Uiso 1 calc R .
H35F H 0.2939(4) 0.9981(3) 0.6886(2) 0.087 Uiso 1 calc R .
C36' C 0.4933(4) 1.1726(3) 0.7665(2) 0.0607(13) Uani 1 d . .
C37' C 0.4384(6) 1.2320(4) 0.7645(3) 0.080(2) Uani 1 d . .
H37B H 0.3705(6) 1.2261(4) 0.7669(3) 0.095 Uiso 1 calc R .
C38' C 0.4857(9) 1.3014(5) 0.7590(4) 0.111(3) Uani 1 d . .
H38B H 0.4480(9) 1.3417(5) 0.7599(4) 0.133 Uiso 1 calc R .
C39' C 0.5835(8) 1.3126(5) 0.7525(4) 0.112(3) Uani 1 d . .
H39B H 0.6109(8) 1.3590(5) 0.7480(4) 0.135 Uiso 1 calc R .
C40' C 0.6423(6) 1.2540(4) 0.7525(3) 0.089(2) Uani 1 d . .
C41' C 0.7431(7) 1.2560(5) 0.7448(4) 0.105(3) Uani 1 d U .
H41B H 0.7767(7) 1.3008(5) 0.7409(4) 0.126 Uiso 1 calc R .
C42' C 0.7925(6) 1.1951(5) 0.7429(4) 0.108(3) Uani 1 d . .
H42B H 0.8594(6) 1.1972(5) 0.7375(4) 0.130 Uiso 1 calc R .
C43' C 0.7410(5) 1.1283(5) 0.7492(4) 0.093(2) Uani 1 d . .
H43B H 0.7748(5) 1.0855(5) 0.7472(4) 0.112 Uiso 1 calc R .
C44' C 0.5962(5) 1.1838(3) 0.7590(3) 0.069(2) Uani 1 d . .
C45' C 0.4301(4) 0.8649(3) 0.8670(3) 0.0660(13) Uani 1 d D .
C46' C 0.5395(7) 0.8768(6) 0.8613(6) 0.070(3) Uani 0.60 d PD 1
H46D H 0.5460(7) 0.8854(6) 0.8216(6) 0.106 Uiso 0.60 calc PR 1
H46E H 0.5671(7) 0.8292(6) 0.8586(6) 0.106 Uiso 0.60 calc PR 1
H46F H 0.5750(7) 0.9236(6) 0.9001(6) 0.106 Uiso 0.60 calc PR 1
C47' C 0.3810(8) 0.7790(5) 0.8065(6) 0.084(3) Uani 0.60 d PD 1
H47D H 0.3109(8) 0.7681(5) 0.8076(6) 0.127 Uiso 0.60 calc PR 1
H47E H 0.4133(8) 0.7365(5) 0.8112(6) 0.127 Uiso 0.60 calc PR 1
H47F H 0.3893(8) 0.7810(5) 0.7646(6) 0.127 Uiso 0.60 calc PR 1
C48' C 0.4161(11) 0.8512(9) 0.9287(6) 0.106(4) Uani 0.60 d PDU 1
H48D H 0.3460(11) 0.8438(9) 0.9309(6) 0.159 Uiso 0.60 calc PR 1
H48E H 0.4507(11) 0.8977(9) 0.9680(6) 0.159 Uiso 0.60 calc PR 1
H48F H 0.4427(11) 0.8033(9) 0.9265(6) 0.159 Uiso 0.60 calc PR 1
C46B C 0.5195(14) 0.8486(13) 0.8337(9) 0.094(7) Uiso 0.40 d PD 2
H46J H 0.5604(14) 0.8995(13) 0.8425(9) 0.141 Uiso 0.40 calc PR 2
H46K H 0.4982(14) 0.8183(13) 0.7861(9) 0.141 Uiso 0.40 calc PR 2
H46L H 0.5577(14) 0.8174(13) 0.8510(9) 0.141 Uiso 0.40 calc PR 2
C47B C 0.3629(14) 0.7916(11) 0.8568(11) 0.113(6) Uiso 0.40 d PD 2
H47J H 0.3072(14) 0.8067(11) 0.8795(11) 0.170 Uiso 0.40 calc PR 2
H47K H 0.3982(14) 0.7594(11) 0.8745(11) 0.170 Uiso 0.40 calc PR 2
H47L H 0.3387(14) 0.7603(11) 0.8096(11) 0.170 Uiso 0.40 calc PR 2
C48B C 0.4834(13) 0.9054(11) 0.9464(7) 0.092(5) Uiso 0.40 d PD 2
H48J H 0.5289(13) 0.9543(11) 0.9559(7) 0.137 Uiso 0.40 calc PR 2
H48K H 0.5195(13) 0.8671(11) 0.9555(7) 0.137 Uiso 0.40 calc PR 2
H48L H 0.4328(13) 0.9183(11) 0.9742(7) 0.137 Uiso 0.40 calc PR 2
C49' C 0.1762(4) 1.0467(4) 0.9528(3) 0.0707(14) Uani 1 d D .
C50' C 0.0774(7) 1.0354(11) 0.9146(6) 0.122(5) Uani 0.65 d PDU 1
H50D H 0.0304(7) 1.0518(11) 0.9448(6) 0.183 Uiso 0.65 calc PR 1
H50E H 0.0571(7) 0.9788(11) 0.8843(6) 0.183 Uiso 0.65 calc PR 1
H50F H 0.0794(7) 1.0680(11) 0.8894(6) 0.183 Uiso 0.65 calc PR 1
C51' C 0.1739(10) 1.0027(10) 0.9995(7) 0.117(5) Uani 0.65 d PD 1
H51D H 0.2400(10) 1.0111(10) 1.0241(7) 0.176 Uiso 0.65 calc PR 1
H51E H 0.1512(10) 0.9453(10) 0.9732(7) 0.176 Uiso 0.65 calc PR 1
H51F H 0.1289(10) 1.0242(10) 1.0303(7) 0.176 Uiso 0.65 calc PR 1
C52' C 0.2086(10) 1.1376(7) 1.0002(6) 0.119(5) Uani 0.65 d PD 1
H52D H 0.2740(10) 1.1456(7) 1.0257(6) 0.178 Uiso 0.65 calc PR 1
H52E H 0.1615(10) 1.1547(7) 1.0303(6) 0.178 Uiso 0.65 calc PR 1
H52F H 0.2106(10) 1.1694(7) 0.9744(6) 0.178 Uiso 0.65 calc PR 1
C50B C 0.0912(15) 0.9687(11) 0.9266(11) 0.102(6) Uiso 0.35 d PD 2
H50J H 0.0633(15) 0.9545(11) 0.8806(11) 0.152 Uiso 0.35 calc PR 2
H50K H 0.0394(15) 0.9806(11) 0.9535(11) 0.152 Uiso 0.35 calc PR 2
H50L H 0.1196(15) 0.9238(11) 0.9299(11) 0.152 Uiso 0.35 calc PR 2
C51B C 0.2182(19) 1.0679(16) 1.0225(10) 0.121(9) Uiso 0.35 d PD 2
H51J H 0.2530(19) 1.0255(16) 1.0251(10) 0.182 Uiso 0.35 calc PR 2
H51K H 0.1651(19) 1.0736(16) 1.0484(10) 0.182 Uiso 0.35 calc PR 2
H51L H 0.2641(19) 1.1185(16) 1.0401(10) 0.182 Uiso 0.35 calc PR 2
C52B C 0.1206(20) 1.1125(14) 0.9470(14) 0.124(9) Uiso 0.35 d PD 2
H52J H 0.0936(20) 1.0974(14) 0.9007(14) 0.186 Uiso 0.35 calc PR 2
H52K H 0.1660(20) 1.1634(14) 0.9642(14) 0.186 Uiso 0.35 calc PR 2
H52L H 0.0670(20) 1.1185(14) 0.9724(14) 0.186 Uiso 0.35 calc PR 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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 N1 123.4(2) . . ?
O2 Al1 O1 75.32(14) . . ?
N1 Al1 O1 89.87(15) . . ?
O2 Al1 C1 123.6(2) . . ?
N1 Al1 C1 113.0(2) . . ?
O1 Al1 C1 104.2(2) . . ?
O2 Al1 N2 94.3(2) . . ?
N1 Al1 N2 81.7(2) . . ?
O1 Al1 N2 160.2(2) . . ?
C1 Al1 N2 95.6(2) . . ?
O2 Al1 Al2 40.10(9) . . ?
N1 Al1 Al2 97.90(12) . . ?
O1 Al1 Al2 39.39(10) . . ?
C1 Al1 Al2 133.2(2) . . ?
N2 Al1 Al2 123.92(13) . . ?
N3 Al2 O1 125.3(2) . . ?
N3 Al2 O2 89.9(2) . . ?
O1 Al2 O2 75.61(14) . . ?
N3 Al2 C2 112.4(3) . . ?
O1 Al2 C2 122.3(3) . . ?
O2 Al2 C2 103.5(2) . . ?
N3 Al2 N4 82.0(2) . . ?
O1 Al2 N4 94.3(2) . . ?
O2 Al2 N4 160.0(2) . . ?
C2 Al2 N4 96.5(2) . . ?
N3 Al2 Al1 98.77(14) . . ?
O1 Al2 Al1 40.98(10) . . ?
O2 Al2 Al1 38.81(9) . . ?
C2 Al2 Al1 131.8(2) . . ?
N4 Al2 Al1 124.46(13) . . ?
C3 O1 Al2 137.2(3) . . ?
C3 O1 Al1 116.9(3) . . ?
Al2 O1 Al1 99.6(2) . . ?
C28 O2 Al1 131.3(3) . . ?
C28 O2 Al2 120.2(3) . . ?
Al1 O2 Al2 101.09(15) . . ?
C11 N1 C9 116.5(4) . . ?
C11 N1 Al1 117.0(3) . . ?
C9 N1 Al1 126.3(3) . . ?
C18 N2 C19 117.4(4) . . ?
C18 N2 Al1 131.4(4) . . ?
C19 N2 Al1 110.7(3) . . ?
C36 N3 C34 114.8(5) . . ?
C36 N3 Al2 115.9(4) . . ?
C34 N3 Al2 128.8(3) . . ?
C43 N4 C44 119.4(5) . . ?
C43 N4 Al2 131.0(4) . . ?
C44 N4 Al2 108.9(4) . . ?
O1 C3 C4 122.9(4) . . ?
O1 C3 C8 116.3(4) . . ?
C4 C3 C8 120.7(4) . . ?
C5 C4 C3 116.6(5) . . ?
C5 C4 C20 115.4(5) . . ?
C3 C4 C20 128.0(5) . . ?
C6 C5 C4 124.6(5) . . ?
C7 C6 C5 116.3(5) . . ?
C7 C6 C24 124.2(5) . . ?
C5 C6 C24 119.5(5) . . ?
C6 C7 C8 123.2(5) . . ?
C7 C8 C3 118.1(5) . . ?
C7 C8 C9 117.1(4) . . ?
C3 C8 C9 124.8(4) . . ?
N1 C9 C8 114.0(4) . . ?
N1 C9 C10 112.0(4) . . ?
C8 C9 C10 112.1(4) . . ?
N1 C11 C12 129.3(4) . . ?
N1 C11 C19 114.8(4) . . ?
C12 C11 C19 115.9(4) . . ?
C11 C12 C13 121.5(5) . . ?
C14 C13 C12 122.6(5) . . ?
C13 C14 C15 118.6(5) . . ?
C19 C15 C14 118.8(5) . . ?
C19 C15 C16 117.0(5) . . ?
C14 C15 C16 124.2(5) . . ?
C17 C16 C15 119.3(5) . . ?
C16 C17 C18 119.6(5) . . ?
N2 C18 C17 123.8(6) . . ?
N2 C19 C15 122.8(5) . . ?
N2 C19 C11 114.8(4) . . ?
C15 C19 C11 122.4(5) . . ?
C21A C20 C23A 115.8(12) . . ?
C22 C20 C23 107.9(9) . . ?
C21A C20 C4 114.4(11) . . ?
C23A C20 C4 105.4(9) . . ?
C22 C20 C4 112.9(7) . . ?
C23 C20 C4 115.8(6) . . ?
C21A C20 C22A 107.2(11) . . ?
C23A C20 C22A 108.1(11) . . ?
C4 C20 C22A 105.3(10) . . ?
C22 C20 C21 106.3(9) . . ?
C23 C20 C21 102.6(8) . . ?
C4 C20 C21 110.5(6) . . ?
C25A C24 C27A 113.7(16) . . ?
C27 C24 C26 108.9(10) . . ?
C25A C24 C6 118.0(16) . . ?
C27 C24 C6 112.9(7) . . ?
C27A C24 C6 104.8(15) . . ?
C26 C24 C6 110.9(6) . . ?
C27 C24 C25 108.2(9) . . ?
C26 C24 C25 107.3(9) . . ?
C6 C24 C25 108.5(7) . . ?
C25A C24 C26A 109.0(15) . . ?
C27A C24 C26A 105.7(14) . . ?
C6 C24 C26A 104.6(14) . . ?
C33 C28 O2 117.6(4) . . ?
C33 C28 C29 119.9(5) . . ?
O2 C28 C29 122.5(4) . . ?
C30 C29 C28 116.1(5) . . ?
C30 C29 C45 116.8(4) . . ?
C28 C29 C45 127.0(5) . . ?
C29 C30 C31 124.9(5) . . ?
C30 C31 C32 116.0(5) . . ?
C30 C31 C49 121.0(5) . . ?
C32 C31 C49 123.0(5) . . ?
C33 C32 C31 121.6(5) . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 C34 115.3(4) . . ?
C28 C33 C34 124.6(5) . . ?
N3 C34 C35 112.2(4) . . ?
N3 C34 C33 114.0(4) . . ?
C35 C34 C33 111.2(4) . . ?
C37 C36 N3 128.5(6) . . ?
C37 C36 C44 117.3(5) . . ?
N3 C36 C44 114.1(5) . . ?
C36 C37 C38 120.2(7) . . ?
C39 C38 C37 122.7(7) . . ?
C38 C39 C40 119.8(6) . . ?
C41 C40 C39 125.6(6) . . ?
C41 C40 C44 116.5(7) . . ?
C39 C40 C44 117.8(7) . . ?
C42 C41 C40 121.2(6) . . ?
C41 C42 C43 118.6(7) . . ?
N4 C43 C42 122.8(7) . . ?
N4 C44 C36 116.6(4) . . ?
N4 C44 C40 121.4(6) . . ?
C36 C44 C40 122.0(6) . . ?
C47A C45 C46A 114.6(17) . . ?
C48 C45 C46 110.8(8) . . ?
C47A C45 C29 111.2(13) . . ?
C46A C45 C29 112.7(19) . . ?
C48 C45 C29 112.1(6) . . ?
C46 C45 C29 106.9(5) . . ?
C48 C45 C47 105.5(7) . . ?
C46 C45 C47 104.3(6) . . ?
C29 C45 C47 117.0(4) . . ?
C47A C45 C48A 105.5(13) . . ?
C46A C45 C48A 105.4(15) . . ?
C29 C45 C48A 106.7(11) . . ?
C50A C49 C31 115.6(15) . . ?
C52 C49 C31 114.5(7) . . ?
C52 C49 C51 108.9(9) . . ?
C31 C49 C51 110.9(6) . . ?
C50A C49 C52A 110.2(14) . . ?
C31 C49 C52A 107.3(11) . . ?
C50A C49 C51A 109.1(14) . . ?
C31 C49 C51A 109.1(10) . . ?
C52A C49 C51A 104.9(12) . . ?
C52 C49 C50 109.6(8) . . ?
C31 C49 C50 107.6(6) . . ?
C51 C49 C50 104.9(7) . . ?
O2' Al1' N1' 124.7(2) . . ?
O2' Al1' C1' 120.9(2) . . ?
N1' Al1' C1' 114.2(2) . . ?
O2' Al1' O1' 75.85(13) . . ?
N1' Al1' O1' 89.37(14) . . ?
C1' Al1' O1' 101.6(2) . . ?
O2' Al1' N2' 94.38(15) . . ?
N1' Al1' N2' 80.7(2) . . ?
C1' Al1' N2' 99.6(2) . . ?
O1' Al1' N2' 158.7(2) . . ?
O2' Al1' Al2' 40.73(9) . . ?
N1' Al1' Al2' 98.89(13) . . ?
C1' Al1' Al2' 129.1(2) . . ?
O1' Al1' Al2' 38.85(9) . . ?
N2' Al1' Al2' 124.07(12) . . ?
O1' Al2' N3' 123.3(2) . . ?
O1' Al2' O2' 75.88(13) . . ?
N3' Al2' O2' 89.83(15) . . ?
O1' Al2' C2' 122.8(2) . . ?
N3' Al2' C2' 113.7(2) . . ?
O2' Al2' C2' 101.2(2) . . ?
O1' Al2' N4' 94.7(2) . . ?
N3' Al2' N4' 81.3(2) . . ?
O2' Al2' N4' 160.7(2) . . ?
C2' Al2' N4' 98.1(2) . . ?
O1' Al2' Al1' 41.23(9) . . ?
N3' Al2' Al1' 98.01(13) . . ?
O2' Al2' Al1' 38.38(9) . . ?
C2' Al2' Al1' 129.5(2) . . ?
N4' Al2' Al1' 125.81(13) . . ?
C3' O1' Al2' 137.7(3) . . ?
C3' O1' Al1' 117.0(2) . . ?
Al2' O1' Al1' 99.92(14) . . ?
C28' O2' Al1' 137.6(3) . . ?
C28' O2' Al2' 116.0(2) . . ?
Al1' O2' Al2' 100.89(14) . . ?
C11' N1' C9' 115.3(3) . . ?
C11' N1' Al1' 117.4(3) . . ?
C9' N1' Al1' 127.1(3) . . ?
C18' N2' C19' 117.6(4) . . ?
C18' N2' Al1' 131.4(4) . . ?
C19' N2' Al1' 110.9(3) . . ?
C36' N3' C34' 115.5(4) . . ?
C36' N3' Al2' 117.6(4) . . ?
C34' N3' Al2' 126.5(3) . . ?
C43' N4' C44' 118.9(5) . . ?
C43' N4' Al2' 129.9(5) . . ?
C44' N4' Al2' 110.8(3) . . ?
C8' C3' O1' 116.4(4) . . ?
C8' C3' C4' 120.0(4) . . ?
O1' C3' C4' 123.4(4) . . ?
C5' C4' C3' 116.0(5) . . ?
C5' C4' C20' 114.6(5) . . ?
C3' C4' C20' 129.3(5) . . ?
C6' C5' C4' 125.0(5) . . ?
C7' C6' C5' 116.5(5) . . ?
C7' C6' C24' 123.0(5) . . ?
C5' C6' C24' 120.4(5) . . ?
C6' C7' C8' 122.2(5) . . ?
C3' C8' C7' 120.2(4) . . ?
C3' C8' C9' 124.9(4) . . ?
C7' C8' C9' 114.9(4) . . ?
N1' C9' C10' 112.4(4) . . ?
N1' C9' C8' 112.2(3) . . ?
C10' C9' C8' 112.6(4) . . ?
N1' C11' C12' 128.8(5) . . ?
N1' C11' C19' 115.3(4) . . ?
C12' C11' C19' 115.8(4) . . ?
C11' C12' C13' 121.0(5) . . ?
C14' C13' C12' 122.5(5) . . ?
C13' C14' C15' 119.1(5) . . ?
C16' C15' C19' 117.0(6) . . ?
C16' C15' C14' 123.8(5) . . ?
C19' C15' C14' 119.1(5) . . ?
C17' C16' C15' 120.1(5) . . ?
C16' C17' C18' 120.2(6) . . ?
N2' C18' C17' 121.5(6) . . ?
N2' C19' C15' 123.5(5) . . ?
N2' C19' C11' 114.2(4) . . ?
C15' C19' C11' 122.3(5) . . ?
C21' C20' C22' 114.2(9) . . ?
C22B C20' C4' 122.3(12) . . ?
C21' C20' C4' 116.8(6) . . ?
C22' C20' C4' 108.9(7) . . ?
C22B C20' C23B 109.0(12) . . ?
C4' C20' C23B 111.6(9) . . ?
C21' C20' C23' 109.3(9) . . ?
C22' C20' C23' 102.0(7) . . ?
C4' C20' C23' 104.3(6) . . ?
C22B C20' C21B 105.9(12) . . ?
C4' C20' C21B 108.3(10) . . ?
C23B C20' C21B 96.4(10) . . ?
C25' C24' C26' 108.6(5) . . ?
C25' C24' C27' 109.9(7) . . ?
C26' C24' C27' 108.5(7) . . ?
C25' C24' C6' 110.0(7) . . ?
C26' C24' C6' 108.7(5) . . ?
C27' C24' C6' 111.1(5) . . ?
C33' C28' O2' 117.2(3) . . ?
C33' C28' C29' 120.5(4) . . ?
O2' C28' C29' 122.2(4) . . ?
C30' C29' C28' 115.4(4) . . ?
C30' C29' C45' 116.5(4) . . ?
C28' C29' C45' 128.1(4) . . ?
C31' C30' C29' 126.2(4) . . ?
C30' C31' C32' 115.3(4) . . ?
C30' C31' C49' 123.4(4) . . ?
C32' C31' C49' 121.3(5) . . ?
C33' C32' C31' 122.3(4) . . ?
C32' C33' C28' 119.9(4) . . ?
C32' C33' C34' 116.3(4) . . ?
C28' C33' C34' 123.8(4) . . ?
N3' C34' C33' 113.1(4) . . ?
N3' C34' C35' 112.8(4) . . ?
C33' C34' C35' 111.6(4) . . ?
N3' C36' C37' 129.4(6) . . ?
N3' C36' C44' 113.7(5) . . ?
C37' C36' C44' 116.8(5) . . ?
C36' C37' C38' 119.8(8) . . ?
C39' C38' C37' 123.5(8) . . ?
C38' C39' C40' 119.4(6) . . ?
C39' C40' C41' 126.1(7) . . ?
C39' C40' C44' 118.0(7) . . ?
C41' C40' C44' 115.9(8) . . ?
C42' C41' C40' 121.9(7) . . ?
C41' C42' C43' 118.3(8) . . ?
N4' C43' C42' 123.0(8) . . ?
N4' C44' C40' 122.0(6) . . ?
N4' C44' C36' 115.7(4) . . ?
C40' C44' C36' 122.4(7) . . ?
C47B C45' C46B 114.0(12) . . ?
C46' C45' C48' 111.4(7) . . ?
C47B C45' C29' 113.9(10) . . ?
C46B C45' C29' 116.5(10) . . ?
C46' C45' C29' 112.6(5) . . ?
C48' C45' C29' 113.7(6) . . ?
C46' C45' C47' 105.7(7) . . ?
C48' C45' C47' 103.4(7) . . ?
C29' C45' C47' 109.2(6) . . ?
C47B C45' C48B 106.0(10) . . ?
C46B C45' C48B 100.7(10) . . ?
C29' C45' C48B 103.5(8) . . ?
C51B C49' C52B 110.8(13) . . ?
C50' C49' C31' 110.8(6) . . ?
C51B C49' C31' 112.5(12) . . ?
C52B C49' C31' 115.2(11) . . ?
C50' C49' C51' 111.1(8) . . ?
C31' C49' C51' 112.7(6) . . ?
C50' C49' C52' 109.0(9) . . ?
C31' C49' C52' 108.4(6) . . ?
C51' C49' C52' 104.7(8) . . ?
C51B C49' C50B 109.2(12) . . ?
C52B C49' C50B 103.6(12) . . ?
C31' C49' C50B 104.7(9) . . ?
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 1.866(3) . ?
Al1 N1 1.882(4) . ?
Al1 O1 1.944(3) . ?
Al1 C1 1.968(5) . ?
Al1 N2 2.064(4) . ?
Al1 Al2 2.922(2) . ?
Al2 N3 1.880(5) . ?
Al2 O1 1.881(3) . ?
Al2 O2 1.918(3) . ?
Al2 C2 1.967(6) . ?
Al2 N4 2.077(4) . ?
O1 C3 1.395(6) . ?
O2 C28 1.395(6) . ?
N1 C11 1.366(6) . ?
N1 C9 1.470(6) . ?
N2 C18 1.336(7) . ?
N2 C19 1.371(6) . ?
N3 C36 1.385(6) . ?
N3 C34 1.462(7) . ?
N4 C43 1.310(8) . ?
N4 C44 1.366(8) . ?
C3 C4 1.407(7) . ?
C3 C8 1.408(6) . ?
C4 C5 1.399(8) . ?
C4 C20 1.554(7) . ?
C5 C6 1.389(8) . ?
C6 C7 1.372(8) . ?
C6 C24 1.536(8) . ?
C7 C8 1.405(7) . ?
C8 C9 1.493(7) . ?
C9 C10 1.542(6) . ?
C11 C12 1.391(6) . ?
C11 C19 1.437(7) . ?
C12 C13 1.393(8) . ?
C13 C14 1.363(9) . ?
C14 C15 1.424(8) . ?
C15 C19 1.399(7) . ?
C15 C16 1.426(8) . ?
C16 C17 1.366(9) . ?
C17 C18 1.372(8) . ?
C20 C21A 1.47(2) . ?
C20 C23A 1.475(15) . ?
C20 C22 1.485(12) . ?
C20 C23 1.548(12) . ?
C20 C22A 1.56(2) . ?
C20 C21 1.584(11) . ?
C24 C25A 1.48(2) . ?
C24 C27 1.494(12) . ?
C24 C27A 1.51(2) . ?
C24 C26 1.531(11) . ?
C24 C25 1.549(11) . ?
C24 C26A 1.56(2) . ?
C28 C33 1.385(7) . ?
C28 C29 1.419(6) . ?
C29 C30 1.384(7) . ?
C29 C45 1.546(7) . ?
C30 C31 1.386(8) . ?
C31 C32 1.398(7) . ?
C31 C49 1.531(8) . ?
C32 C33 1.382(7) . ?
C33 C34 1.537(6) . ?
C34 C35 1.536(7) . ?
C36 C37 1.378(9) . ?
C36 C44 1.421(9) . ?
C37 C38 1.415(9) . ?
C38 C39 1.344(11) . ?
C39 C40 1.408(11) . ?
C40 C41 1.402(10) . ?
C40 C44 1.425(7) . ?
C41 C42 1.352(11) . ?
C42 C43 1.408(8) . ?
C45 C47A 1.48(2) . ?
C45 C46A 1.49(2) . ?
C45 C48 1.508(9) . ?
C45 C46 1.523(9) . ?
C45 C47 1.551(8) . ?
C45 C48A 1.58(2) . ?
C49 C50A 1.49(2) . ?
C49 C52 1.499(12) . ?
C49 C51 1.535(10) . ?
C49 C52A 1.54(2) . ?
C49 C51A 1.54(2) . ?
C49 C50 1.552(10) . ?
Al1' O2' 1.856(3) . ?
Al1' N1' 1.879(3) . ?
Al1' C1' 1.955(5) . ?
Al1' O1' 1.964(3) . ?
Al1' N2' 2.089(4) . ?
Al1' Al2' 2.936(2) . ?
Al2' O1' 1.870(3) . ?
Al2' N3' 1.871(4) . ?
Al2' O2' 1.951(3) . ?
Al2' C2' 1.963(5) . ?
Al2' N4' 2.067(4) . ?
O1' C3' 1.402(5) . ?
O2' C28' 1.398(5) . ?
N1' C11' 1.363(6) . ?
N1' C9' 1.468(5) . ?
N2' C18' 1.349(7) . ?
N2' C19' 1.365(6) . ?
N3' C36' 1.374(6) . ?
N3' C34' 1.461(6) . ?
N4' C43' 1.319(8) . ?
N4' C44' 1.349(8) . ?
C3' C8' 1.389(6) . ?
C3' C4' 1.408(6) . ?
C4' C5' 1.406(8) . ?
C4' C20' 1.541(7) . ?
C5' C6' 1.379(8) . ?
C6' C7' 1.363(7) . ?
C6' C24' 1.539(7) . ?
C7' C8' 1.394(6) . ?
C8' C9' 1.514(6) . ?
C9' C10' 1.512(7) . ?
C11' C12' 1.400(7) . ?
C11' C19' 1.430(7) . ?
C12' C13' 1.401(7) . ?
C13' C14' 1.352(9) . ?
C14' C15' 1.408(8) . ?
C15' C16' 1.393(9) . ?
C15' C19' 1.400(7) . ?
C16' C17' 1.363(10) . ?
C17' C18' 1.398(9) . ?
C20' C22B 1.40(2) . ?
C20' C21' 1.444(12) . ?
C20' C22' 1.523(12) . ?
C20' C23B 1.60(2) . ?
C20' C23' 1.606(12) . ?
C20' C21B 1.64(2) . ?
C24' C25' 1.507(11) . ?
C24' C26' 1.519(10) . ?
C24' C27' 1.525(9) . ?
C28' C33' 1.389(6) . ?
C28' C29' 1.423(6) . ?
C29' C30' 1.394(7) . ?
C29' C45' 1.542(7) . ?
C30' C31' 1.375(7) . ?
C31' C32' 1.402(7) . ?
C31' C49' 1.518(7) . ?
C32' C33' 1.380(6) . ?
C33' C34' 1.526(6) . ?
C34' C35' 1.539(6) . ?
C36' C37' 1.385(8) . ?
C36' C44' 1.433(8) . ?
C37' C38' 1.406(10) . ?
C38' C39' 1.359(13) . ?
C39' C40' 1.396(12) . ?
C40' C41' 1.401(12) . ?
C40' C44' 1.425(8) . ?
C41' C42' 1.340(12) . ?
C42' C43' 1.399(10) . ?
C45' C47B 1.45(2) . ?
C45' C46B 1.49(2) . ?
C45' C46' 1.509(10) . ?
C45' C48' 1.510(9) . ?
C45' C47' 1.600(10) . ?
C45' C48B 1.644(14) . ?
C49' C50' 1.451(10) . ?
C49' C51B 1.46(2) . ?
C49' C52B 1.52(2) . ?
C49' C51' 1.536(10) . ?
C49' C52' 1.538(11) . ?
C49' C50B 1.59(2) . ?
