#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:30:46 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129124.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_4129124
loop_
_publ_author_name
'Pei, Xiaokun'
'Bürgi, Hans-Beat'
'Kapustin, Eugene A.'
'Liu, Yuzhong'
'Yaghi, Omar M.'
_publ_section_title
;
 Coordinative Alignment in the Pores of MOFs for the Structural
 Determination of N-, S-, and P-Containing Organic Compounds Including
 Complex Chiral Molecules.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18862
_journal_page_last               18869
_journal_paper_doi               10.1021/jacs.9b10501
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30.29 H19.53 Al2 N0.76 O9.24, 0.11(O1)'
_chemical_formula_sum            'C30.29 H19.53 Al2 N0.76 O9.35'
_chemical_formula_weight         597.74
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3331(6)
_cell_length_b                   19.3331(6)
_cell_length_c                   36.2317(12)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.16
_cell_volume                     13542.3(7)
_computing_cell_refinement       'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II Detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            119524
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.405
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.160
_diffrn_source
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1120 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.9074. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    0.586
_exptl_crystal_description       block
_exptl_crystal_F_000             2459
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 3910 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         11559
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1191P)²+1.6967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9815
_reflns_number_total             11559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10501_si_016.cif
_cod_data_source_block           delta-MOF-520-28
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

 Adding full bibliography for 4129110--4129131.cif.
;
_cod_original_cell_volume        13542.3(10)
_cod_database_code               4129124
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.995
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Rigid bond restraints
 C3G, N2G, N1G, C1G
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Others
 Fixed Sof: O9(0.61791) O10(0.61791) N2G(0.38209) N1G(0.38209) C35(0.61791)
 H35(0.61791) C3G(0.38209) C2G(0.38209) C6G(0.38209) H6G(0.38209) C4G(0.38209)
 H4G(0.38209) C5G(0.38209) H5G(0.38209) C7G(0.38209) H7G(0.38209) C1G(0.38209)
 H1G(0.38209) O1S(0.11344)
4.a Aromatic/amide H refined with riding coordinates:
 O8(H8), O7(H7), C26(H26), C19(H19), C4(H4), C22(H22), C3(H3), C16(H16),
 C23(H23), C7(H7A), C15(H15), C18(H18), C6(H6), C27(H27), C9(H9), C11(H11),
 C13(H13), C35(H35), C6G(H6G), C4G(H4G), C5G(H5G), C7G(H7G), C1G(H1G)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.83832(5) 0.16168(5) 0.000000 0.0274(3) Uani 1 2 d S T P . .
Al3 Al 1.000000 0.000000 0.11612(4) 0.0255(3) Uani 1 2 d S T P . .
Al2 Al 0.89847(5) 0.12201(5) 0.08185(3) 0.0270(2) Uani 1 1 d . . . . .
O8 O 0.97434(11) 0.06384(12) 0.08063(6) 0.0289(5) Uani 1 1 d . . . . .
H8 H 1.003266 0.067084 0.059500 0.035 Uiso 1 1 calc R . . . .
O1 O 0.84132(12) 0.05098(13) 0.10264(7) 0.0352(6) Uani 1 1 d . . . . .
O7 O 0.87007(15) 0.09930(13) 0.03480(6) 0.0430(7) Uani 1 1 d . . . . .
H7 H 0.871877 0.051920 0.027908 0.052 Uiso 1 1 calc R . . . .
C2 C 0.78819(18) -0.0511(2) 0.12408(10) 0.0360(8) Uani 1 1 d . . . . .
C24 C 0.29939(18) -0.19624(19) 0.08742(9) 0.0340(8) Uani 1 1 d . . . . .
C1 C 0.85094(17) -0.00999(18) 0.11418(9) 0.0303(7) Uani 1 1 d . . . . .
C25 C 0.23212(18) -0.18875(18) 0.06747(10) 0.0318(8) Uani 1 1 d . . . . .
C21 C 0.4238(2) -0.2006(2) 0.12621(11) 0.0451(10) Uani 1 1 d . . . . .
C26 C 0.3615(2) -0.2049(2) 0.06865(10) 0.0430(10) Uani 1 1 d . . . . .
H26 H 0.361438 -0.209545 0.042550 0.052 Uiso 1 1 calc R . . . .
C19 C 0.5203(2) -0.3396(2) 0.24273(11) 0.0506(11) Uani 1 1 d . . . . .
H19 H 0.498550 -0.360790 0.222116 0.061 Uiso 1 1 calc R . . . .
C4 C 0.7373(2) -0.1549(2) 0.14889(12) 0.0497(11) Uani 1 1 d . . . . .
H4 H 0.742754 -0.200066 0.158773 0.060 Uiso 1 1 calc R . . . .
C22 C 0.3614(2) -0.1923(2) 0.14468(11) 0.0463(10) Uani 1 1 d . . . . .
H22 H 0.361197 -0.188069 0.170798 0.056 Uiso 1 1 calc R . . . .
C3 C 0.7955(2) -0.1165(2) 0.13916(11) 0.0440(10) Uani 1 1 d . . . . .
H3 H 0.840402 -0.135248 0.142906 0.053 Uiso 1 1 calc R . . . .
C16 C 0.5850(2) -0.2797(2) 0.30305(12) 0.0481(11) Uani 1 1 d . . . . .
H16 H 0.607241 -0.259071 0.323660 0.058 Uiso 1 1 calc R . . . .
C23 C 0.2997(2) -0.1903(2) 0.12563(10) 0.0411(9) Uani 1 1 d . . . . .
H23 H 0.257424 -0.184789 0.138633 0.049 Uiso 1 1 calc R . . . .
C7 C 0.72268(19) -0.0237(2) 0.11928(11) 0.0445(10) Uani 1 1 d . . . . .
H7A H 0.717547 0.021307 0.109174 0.053 Uiso 1 1 calc R . . . .
C20 C 0.55111(17) -0.3789(2) 0.34350(10) 0.0345(8) Uani 1 1 d . . . . .
C15 C 0.5856(2) -0.2469(3) 0.26943(13) 0.0560(13) Uani 1 1 d . . . . .
H15 H 0.608688 -0.203699 0.267079 0.067 Uiso 1 1 calc R . . . .
C10 C 0.5521(2) -0.2387(3) 0.20282(12) 0.0521(11) Uani 1 1 d . . . . .
C18 C 0.5194(2) -0.3726(2) 0.27703(11) 0.0461(10) Uani 1 1 d . . . . .
H18 H 0.496172 -0.415652 0.279594 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6713(2) -0.1277(2) 0.14426(11) 0.0480(11) Uani 1 1 d . . . . .
C17 C 0.55143(19) -0.3437(2) 0.30702(10) 0.0387(9) Uani 1 1 d . . . . .
C6 C 0.6642(2) -0.0615(2) 0.12911(12) 0.0510(11) Uani 1 1 d . . . . .
H6 H 0.619467 -0.042397 0.125525 0.061 Uiso 1 1 calc R . . . .
C27 C 0.4233(2) -0.2069(3) 0.08773(11) 0.0501(11) Uani 1 1 d . . . . .
H27 H 0.465621 -0.212512 0.074711 0.060 Uiso 1 1 calc R . . . .
C12 C 0.4898(2) -0.2024(3) 0.14785(11) 0.0498(11) Uani 1 1 d . . . . .
C8 C 0.6091(2) -0.1664(2) 0.15700(12) 0.0509(11) Uani 1 1 d . . . . .
C9 C 0.6101(2) -0.2031(3) 0.18997(13) 0.0561(13) Uani 1 1 d . . . . .
H9 H 0.651392 -0.203904 0.204159 0.067 Uiso 1 1 calc R . . . .
C11 C 0.4926(2) -0.2385(3) 0.18094(12) 0.0534(12) Uani 1 1 d . . . . .
H11 H 0.453060 -0.263665 0.188904 0.064 Uiso 1 1 calc R . . . .
C13 C 0.5483(2) -0.1670(3) 0.13594(12) 0.0507(11) Uani 1 1 d . . . . .
H13 H 0.546981 -0.142696 0.113149 0.061 Uiso 1 1 calc R . . . .
C14 C 0.5529(2) -0.2757(3) 0.23856(11) 0.0504(11) Uani 1 1 d . . . . .
O5 O 0.17914(12) -0.18008(13) 0.08687(6) 0.0326(5) Uani 1 1 d . . . . .
O2 O 0.90939(11) -0.03844(12) 0.11803(7) 0.0313(5) Uani 1 1 d . . . . .
O4 O 0.52395(12) -0.43829(13) 0.34504(6) 0.0340(6) Uani 1 1 d . . . . .
O3 O 0.57814(13) -0.34718(14) 0.37044(7) 0.0396(6) Uani 1 1 d . . . . .
O6 O 0.23297(12) -0.19103(14) 0.03234(6) 0.0370(6) Uani 1 1 d . . . . .
O9 O 0.8982(6) 0.2358(6) 0.0163(3) 0.042(2) Uani 0.6179 1 d . . . A -1
O10 O 0.9556(6) 0.2000(5) 0.0674(2) 0.042(2) Uani 0.6179 1 d . . . A -1
N2G N 0.9464(10) 0.1938(9) 0.0539(4) 0.030(3) Uani 0.3821 1 d . U . A 1
N1G N 0.9132(12) 0.2192(11) 0.0226(6) 0.036(4) Uani 0.3821 1 d . U . A 1
C35 C 0.9429(4) 0.2394(5) 0.0417(3) 0.0515(18) Uani 0.6179 1 d . . . A -1
H35 H 0.971565 0.279300 0.040723 0.062 Uiso 0.6179 1 calc R . . A -1
C3G C 1.0041(6) 0.2340(6) 0.0591(3) 0.044(2) Uani 0.3821 1 d . U . A 1
C2G C 1.0053(6) 0.2859(6) 0.0320(3) 0.053(3) Uani 0.3821 1 d . . . A 1
C6G C 1.1100(10) 0.3295(11) 0.0565(6) 0.119(8) Uani 0.3821 1 d . . . A 1
H6G H 1.143488 0.365239 0.058264 0.143 Uiso 0.3821 1 calc R . . A 1
C4G C 1.0558(7) 0.2266(9) 0.0837(5) 0.082(5) Uani 0.3821 1 d . . . A 1
H4G H 1.055149 0.190076 0.101166 0.098 Uiso 0.3821 1 calc R . . A 1
C5G C 1.1121(9) 0.2751(10) 0.0828(5) 0.096(5) Uani 0.3821 1 d . . . A 1
H5G H 1.149801 0.270865 0.099517 0.115 Uiso 0.3821 1 calc R . . A 1
C7G C 1.0638(9) 0.3329(10) 0.0295(5) 0.102(7) Uani 0.3821 1 d . . . A 1
H7G H 1.068651 0.364479 0.009600 0.122 Uiso 0.3821 1 calc R . . A 1
C1G C 0.9495(6) 0.2727(6) 0.0089(3) 0.047(3) Uani 0.3821 1 d . U . A 1
H1G H 0.938817 0.297449 -0.013004 0.056 Uiso 0.3821 1 calc R . . A 1
O1S O 1.000000 0.000000 0.000000 0.092(5) Uiso 0.4538 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 '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 0.0674 0.0545 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0065 '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
O7 Al1 O7 91.83(17) 8_665 .
O7 Al1 O6 90.87(11) 8_665 7_655
O7 Al1 O6 174.07(12) . 7_655
O7 Al1 O6 174.07(12) 8_665 3_655
O7 Al1 O6 90.86(11) . 3_655
O7 Al1 O9 94.4(2) . .
O7 Al1 O9 93.6(4) 8_665 .
O7 Al1 N1G 81.0(5) . .
O7 Al1 N1G 81.0(5) 8_665 8_665
O7 Al1 N1G 89.5(8) 8_665 .
O7 Al1 N1G 89.5(8) . 8_665
O6 Al1 O6 86.95(15) 7_655 3_655
O6 Al1 O9 91.4(4) 3_655 .
O6 Al1 O9 80.1(2) 7_655 .
O6 Al1 N1G 93.7(5) 3_655 8_665
O6 Al1 N1G 96.1(8) 7_655 8_665
O6 Al1 N1G 96.1(8) 3_655 .
O6 Al1 N1G 93.7(5) 7_655 .
O9 Al1 N1G 173.5(10) . 8_665
O9 Al1 N1G 14.2(6) . .
N1G Al1 N1G 166.4(13) 8_665 .
O8 Al3 O8 91.94(15) . 3_755
O8 Al3 O2 92.24(10) 3_755 3_755
O8 Al3 O2 90.66(10) 3_755 .
O8 Al3 O2 92.24(10) . .
O8 Al3 O2 90.66(10) . 3_755
O8 Al3 O4 91.75(10) . 6_655
O8 Al3 O4 91.75(10) 3_755 5_545
O8 Al3 O4 176.28(11) . 5_545
O8 Al3 O4 176.28(11) 3_755 6_655
O2 Al3 O2 175.83(17) 3_755 .
O4 Al3 O2 89.65(11) 6_655 .
O4 Al3 O2 89.66(11) 5_545 3_755
O4 Al3 O2 87.26(10) 6_655 3_755
O4 Al3 O2 87.25(10) 5_545 .
O4 Al3 O4 84.57(16) 6_655 5_545
O8 Al2 O1 91.77(11) . .
O8 Al2 O5 175.78(11) . 3_655
O8 Al2 O3 91.37(11) . 6_655
O8 Al2 O10 90.9(3) . .
O8 Al2 N2G 92.5(6) . .
O1 Al2 O10 172.1(3) . .
O1 Al2 N2G 170.7(5) . .
O7 Al2 O8 93.97(11) . .
O7 Al2 O1 91.20(12) . .
O7 Al2 O5 89.65(11) . 3_655
O7 Al2 O3 174.42(12) . 6_655
O7 Al2 O10 96.0(2) . .
O7 Al2 N2G 80.2(4) . .
O5 Al2 O1 85.97(11) 3_655 .
O5 Al2 O3 85.08(11) 3_655 6_655
O5 Al2 O10 90.9(3) 3_655 .
O5 Al2 N2G 90.3(6) 3_655 .
O3 Al2 O1 90.24(12) 6_655 .
O3 Al2 O10 82.3(2) 6_655 .
O3 Al2 N2G 97.9(5) 6_655 .
O10 Al2 N2G 15.8(4) . .
Al2 O8 Al3 127.00(12) . .
C1 O1 Al2 135.5(2) . .
Al2 O7 Al1 125.01(15) . .
C3 C2 C1 119.8(3) . .
C3 C2 C7 119.5(3) . .
C7 C2 C1 120.6(3) . .
C26 C24 C25 121.8(3) . .
C23 C24 C25 118.6(3) . .
C23 C24 C26 119.6(3) . .
O1 C1 C2 117.1(3) . .
O1 C1 O2 125.0(3) . .
O2 C1 C2 117.9(3) . .
O5 C25 C24 116.9(3) . .
O5 C25 O6 125.1(3) . .
O6 C25 C24 117.9(3) . .
C22 C21 C27 119.0(3) . .
C22 C21 C12 119.4(4) . .
C27 C21 C12 121.6(4) . .
C27 C26 C24 120.4(4) . .
C14 C19 C18 120.4(4) . .
C5 C4 C3 120.6(4) . .
C23 C22 C21 120.9(4) . .
C2 C3 C4 120.2(4) . .
C15 C16 C17 120.2(4) . .
C22 C23 C24 120.1(4) . .
C2 C7 C6 120.7(4) . .
O4 C20 C17 117.2(3) . .
O4 C20 O3 125.3(3) . .
O3 C20 C17 117.6(3) . .
C16 C15 C14 121.3(4) . .
C9 C10 C11 118.1(4) . .
C9 C10 C14 121.5(4) . .
C11 C10 C14 120.4(3) . .
C17 C18 C19 120.9(4) . .
C4 C5 C6 118.9(3) . .
C4 C5 C8 121.0(4) . .
C6 C5 C8 120.0(4) . .
C16 C17 C20 119.7(3) . .
C18 C17 C16 119.1(3) . .
C18 C17 C20 121.1(3) . .
C7 C6 C5 120.0(4) . .
C26 C27 C21 120.1(4) . .
C11 C12 C21 119.8(4) . .
C11 C12 C13 119.0(4) . .
C13 C12 C21 121.2(3) . .
C9 C8 C5 120.7(3) . .
C9 C8 C13 118.4(4) . .
C13 C8 C5 120.8(3) . .
C8 C9 C10 121.8(4) . .
C12 C11 C10 121.5(4) . .
C12 C13 C8 121.1(4) . .
C19 C14 C15 118.0(4) . .
C19 C14 C10 121.2(4) . .
C15 C14 C10 120.8(4) . .
C25 O5 Al2 132.6(2) . 3_655
C1 O2 Al3 130.4(2) . .
C20 O4 Al3 134.7(2) . 5_445
C20 O3 Al2 130.9(2) . 6_645
C25 O6 Al1 126.7(2) . 3_655
N2G O9 Al1 101.7(7) . .
C35 O9 Al1 132.2(8) . .
C35 O9 N2G 30.6(7) . .
C1G O9 Al1 146.4(11) . .
C1G O9 N2G 90.4(9) . .
C1G O9 C35 65.2(8) . .
N2G O10 Al2 83(3) . .
N2G O10 N1G 25(3) . .
N2G O10 C35 52(3) . .
N2G O10 C3G 99(3) . .
N1G O10 Al2 98.1(8) . .
C35 O10 Al2 125.0(7) . .
C35 O10 N1G 28.9(8) . .
C3G O10 Al2 161.9(10) . .
C3G O10 N1G 91.0(10) . .
C3G O10 C35 67.7(9) . .
O9 N2G Al2 117.2(10) . .
O10 N2G Al2 81(3) . .
O10 N2G O9 138(4) . .
O10 N2G N1G 145(4) . .
O10 N2G C35 103(3) . .
O10 N2G C3G 58(3) . .
N1G N2G Al2 117.1(15) . .
N1G N2G O9 7.1(14) . .
C35 N2G Al2 146.5(17) . .
C35 N2G O9 40.7(9) . .
C35 N2G N1G 44.8(12) . .
C35 N2G C3G 67.1(12) . .
C3G N2G Al2 135.7(11) . .
C3G N2G O9 105.3(11) . .
C3G N2G N1G 106.7(16) . .
O10 N1G Al1 124.4(11) . .
N2G N1G Al1 118.0(15) . .
N2G N1G O10 9.5(10) . .
C35 N1G Al1 159(2) . .
C35 N1G O10 37.2(10) . .
C35 N1G N2G 45.2(11) . .
C35 N1G C1G 69.4(15) . .
C1G N1G Al1 130.9(13) . .
C1G N1G O10 104.2(13) . .
C1G N1G N2G 109.3(17) . .
O9 C35 C3G 159.8(11) . .
O9 C35 C2G 113.6(10) . .
O9 C35 C1G 56.9(8) . .
O10 C35 O9 130.8(10) . .
O10 C35 C3G 54.6(8) . .
O10 C35 C2G 112.2(9) . .
O10 C35 C1G 160.0(10) . .
N2G C35 O9 108.8(13) . .
N2G C35 O10 25.1(10) . .
N2G C35 C3G 70.3(12) . .
N2G C35 C2G 124.6(14) . .
N2G C35 C1G 143.9(14) . .
N1G C35 O9 20.5(15) . .
N1G C35 O10 113.9(15) . .
N1G C35 N2G 90.0(17) . .
N1G C35 C3G 144.7(17) . .
N1G C35 C2G 121.9(17) . .
N1G C35 C1G 68.0(15) . .
C3G C35 C2G 57.6(7) . .
C3G C35 C1G 111.4(9) . .
C1G C35 C2G 56.8(7) . .
O10 C3G N2G 22.6(8) . .
O10 C3G C35 57.7(7) . .
O10 C3G C2G 126.0(10) . .
O10 C3G C4G 111.3(11) . .
N2G C3G C2G 108.8(10) . .
C35 C3G N2G 42.6(8) . .
C35 C3G C2G 68.4(8) . .
C35 C3G C4G 166.4(13) . .
C4G C3G N2G 129.4(13) . .
C4G C3G C2G 121.7(11) . .
C3G C2G C35 54.0(7) . .
C3G C2G C7G 120.3(11) . .
C7G C2G C35 170.3(13) . .
C1G C2G C35 54.8(7) . .
C1G C2G C3G 106.1(9) . .
C1G C2G C7G 132.9(11) . .
C7G C6G C5G 123.5(15) . .
C3G C4G C5G 118.7(15) . .
C6G C5G C4G 118.3(16) . .
C6G C7G C2G 116.5(14) . .
O9 C1G N1G 21.4(9) . .
O9 C1G C35 57.9(6) . .
O9 C1G C2G 126.3(9) . .
N1G C1G C35 42.6(9) . .
N1G C1G C2G 108.9(11) . .
C35 C1G C2G 68.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O7 1.850(2) 8_665
Al1 O7 1.850(2) .
Al1 O6 1.896(3) 7_655
Al1 O6 1.896(3) 3_655
Al1 O9 1.933(12) .
Al1 N1G 2.00(2) 8_665
Al1 N1G 2.00(2) .
Al3 O8 1.850(2) .
Al3 O8 1.850(2) 3_755
Al3 O2 1.904(2) .
Al3 O2 1.904(2) 3_755
Al3 O4 1.902(3) 5_545
Al3 O4 1.902(3) 6_655
Al2 O8 1.849(2) .
Al2 O1 1.917(2) .
Al2 O7 1.844(3) .
Al2 O5 1.883(2) 3_655
Al2 O3 1.883(3) 6_655
Al2 O10 1.941(11) .
Al2 N2G 1.953(18) .
O1 C1 1.264(4) .
C2 C1 1.494(5) .
C2 C3 1.384(6) .
C2 C7 1.384(5) .
C24 C25 1.495(5) .
C24 C26 1.390(5) .
C24 C23 1.389(5) .
C1 O2 1.265(4) .
C25 O5 1.253(4) .
C25 O6 1.273(4) .
C21 C22 1.388(6) .
C21 C27 1.400(6) .
C21 C12 1.499(5) .
C26 C27 1.381(6) .
C19 C18 1.397(5) .
C19 C14 1.396(6) .
C4 C3 1.394(5) .
C4 C5 1.389(6) .
C22 C23 1.378(6) .
C16 C15 1.374(6) .
C16 C17 1.404(6) .
C7 C6 1.392(6) .
C20 C17 1.486(5) .
C20 O4 1.264(4) .
C20 O3 1.265(4) .
C15 C14 1.400(6) .
C10 C9 1.395(6) .
C10 C11 1.398(6) .
C10 C14 1.479(5) .
C18 C17 1.370(5) .
C5 C6 1.399(6) .
C5 C8 1.491(5) .
C12 C11 1.388(6) .
C12 C13 1.391(6) .
C8 C9 1.389(6) .
C8 C13 1.401(6) .
O9 N2G 1.840(16) .
O9 C35 1.266(12) .
O9 C1G 1.252(16) .
O10 N2G 0.535(15) .
O10 N1G 1.856(17) .
O10 C35 1.227(12) .
O10 C3G 1.184(14) .
N2G N1G 1.39(2) .
N2G C35 0.988(18) .
N2G C3G 1.37(2) .
N1G C35 0.98(2) .
N1G C1G 1.34(3) .
C35 C3G 1.344(14) .
C35 C2G 1.544(12) .
C35 C1G 1.357(14) .
C3G C2G 1.403(15) .
C3G C4G 1.346(19) .
C2G C7G 1.454(18) .
C2G C1G 1.389(16) .
C6G C5G 1.42(2) .
C6G C7G 1.32(2) .
C4G C5G 1.44(2) .
