#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:30:46 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129125.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_4129125
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         'C28.72 H18.68 Al2 N2.16 O8.56'
_chemical_formula_sum            'C28.72 H18.69 Al2 N2.15 O8.57'
_chemical_formula_weight         584.89
_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             2019-04-08
_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                   18.9000(10)
_cell_length_b                   18.9000(10)
_cell_length_c                   36.682(2)
_cell_measurement_reflns_used    4387
_cell_measurement_temperature    100
_cell_measurement_theta_max      13.159
_cell_measurement_theta_min      2.287
_cell_volume                     13103.2(12)
_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                 'Bruker PHOTON-II detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'CMOS detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            216133
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_min         1.586
_diffrn_source
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1090 before and 0.0598 after correction. The Ratio of minimum to maximum transmission is 0.9083. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    0.593
_exptl_crystal_description       block
_exptl_crystal_F_000             2405
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.022
_refine_ls_abs_structure_details
;
 Flack x determined using 5505 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         16251
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13746
_reflns_number_total             16251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10501_si_004.cif
_cod_data_source_block           delta-MOF-520-18
_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        13103.0(16)
_cod_database_code               4129125
_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   0.996
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Shared sites
{N1GA, N2GB}
{N2GA, N1GB}
{C1GA, N3GB}
{C2GB, N3GA}
{C2GA, C1GB}
3. Rigid bond restraints
 O9, C28, O10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C28 \\sim O9 \\sim O10: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N1GA) = Uanis(N2GB)
Uanis(N2GA) = Uanis(N1GB)
Uanis(C1GA) = Uanis(N3GB)
Uanis(C2GB) = Uanis(N3GA)
Uanis(C2GA) = Uanis(C1GB)
5. Others
 1*[Sof(O9)+Sof(O10)+Sof(C28)+Sof(H28)]+1*[Sof(N3GA)+Sof(C2GA)+Sof(H2GA)+
 Sof(N1GA)+Sof(N2GA)+Sof(C1GA)+Sof(H1GA)]+1*[Sof(N2GB)+Sof(N1GB)+Sof(N3GB)+
 Sof(C1GB)+Sof(C2GB)+Sof(H2GB)]=1 with esd of 0.0001
 Sof(O9)=Sof(O10)=Sof(C28)=Sof(H28)=FVAR(1)
 Sof(N3GA)=Sof(C2GA)=Sof(H2GA)=Sof(N1GA)=Sof(N2GA)=Sof(C1GA)=Sof(H1GA)=FVAR(2)
 Sof(N2GB)=Sof(N1GB)=Sof(N3GB)=Sof(C1GB)=Sof(C2GB)=Sof(H2GB)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 O8(H8), O7(H7), C26(H26), C7(H7A), C19(H19), C11(H11), C23(H23), C27(H27),
 C4(H4), C3(H3), C9(H9), C13(H13), C6(H6), C20(H20), C22(H22), C16(H16),
 C15(H15), C2GA(H2GA), C1GA(H1GA), C28(H28), C2GB(H2GB)
;
_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 -0.66506(2) -0.33494(2) 0.000000 0.03639(10) Uani 1 2 d S T P . .
Al3 Al -0.500000 -0.500000 -0.11193(2) 0.03829(10) Uani 1 2 d S T P . .
Al2 Al -0.62658(2) -0.39897(2) -0.07987(2) 0.03883(8) Uani 1 1 d . . . . .
O8 O -0.56661(4) -0.47477(4) -0.07761(2) 0.04004(17) Uani 1 1 d . . . . .
H8 H -0.570144 -0.504078 -0.056649 0.048 Uiso 1 1 calc R . . . .
O7 O -0.60091(4) -0.36515(5) -0.03461(2) 0.0475(2) Uani 1 1 d . . . . .
H7 H -0.551970 -0.363160 -0.028787 0.057 Uiso 1 1 calc R . . . .
O2 O -0.68780(5) -0.32008(4) -0.08564(2) 0.04702(19) Uani 1 1 d . . . . .
O1 O -0.69631(5) -0.26267(4) -0.03230(2) 0.04529(19) Uani 1 1 d . . . . .
C1 C -0.69643(6) -0.26512(6) -0.06681(3) 0.0403(2) Uani 1 1 d . . . . .
C25 C -0.50564(7) 0.34963(6) -0.11349(3) 0.0426(2) Uani 1 1 d . . . . .
C2 C -0.70727(8) -0.19923(7) -0.08777(3) 0.0507(3) Uani 1 1 d . . . . .
C18 C -0.87495(8) 0.04852(6) -0.34784(3) 0.0497(3) Uani 1 1 d . . . . .
C26 C -0.52216(9) 0.21893(7) -0.11977(4) 0.0631(4) Uani 1 1 d . . . . .
H26 H -0.478256 0.211493 -0.107762 0.076 Uiso 1 1 calc R . . . .
C17 C -0.84050(8) 0.04958(7) -0.31154(3) 0.0555(3) Uani 1 1 d . . . . .
C24 C -0.54657(8) 0.28669(6) -0.12535(3) 0.0507(3) Uani 1 1 d . . . . .
C7 C -0.71175(10) -0.13340(7) -0.06994(3) 0.0664(4) Uani 1 1 d . . . . .
H7A H -0.712406 -0.131531 -0.044058 0.080 Uiso 1 1 calc R . . . .
C14 C -0.77883(11) 0.05329(8) -0.24232(4) 0.0777(5) Uani 1 1 d . . . . .
C19 C -0.77622(9) 0.08431(8) -0.30613(4) 0.0642(4) Uani 1 1 d . . . . .
H19 H -0.754030 0.107620 -0.326024 0.077 Uiso 1 1 calc R . . . .
C10 C -0.74214(12) 0.05292(8) -0.20650(4) 0.0857(6) Uani 1 1 d . . . . .
C11 C -0.70506(11) 0.11095(8) -0.19410(4) 0.0814(6) Uani 1 1 d . . . . .
H11 H -0.702953 0.152244 -0.208834 0.098 Uiso 1 1 calc R . . . .
C21 C -0.62517(11) 0.17048(8) -0.14869(4) 0.0759(5) Uani 1 1 d . . . . .
C23 C -0.61324(9) 0.29744(7) -0.14188(4) 0.0625(4) Uani 1 1 d . . . . .
H23 H -0.632060 0.343799 -0.144358 0.075 Uiso 1 1 calc R . . . .
C27 C -0.56194(11) 0.16098(7) -0.13176(4) 0.0730(5) Uani 1 1 d . . . . .
H27 H -0.544503 0.114396 -0.128016 0.088 Uiso 1 1 calc R . . . .
C5 C -0.71373(12) -0.07405(8) -0.12844(4) 0.0806(6) Uani 1 1 d . . . . .
C4 C -0.70987(10) -0.14007(8) -0.14546(3) 0.0724(5) Uani 1 1 d . . . . .
H4 H -0.709698 -0.142839 -0.171319 0.087 Uiso 1 1 calc R . . . .
C3 C -0.70629(10) -0.20157(8) -0.12494(3) 0.0639(4) Uani 1 1 d . . . . .
H3 H -0.703104 -0.245995 -0.136942 0.077 Uiso 1 1 calc R . . . .
C8 C -0.71205(12) -0.00900(8) -0.15038(4) 0.0849(6) Uani 1 1 d . . . . .
C9 C -0.74768(12) -0.00685(8) -0.18359(4) 0.0911(7) Uani 1 1 d . . . . .
H9 H -0.775946 -0.045926 -0.190888 0.109 Uiso 1 1 calc R . . . .
C13 C -0.67464(13) 0.04968(8) -0.13943(4) 0.0940(7) Uani 1 1 d . . . . .
H13 H -0.650700 0.048587 -0.116667 0.113 Uiso 1 1 calc R . . . .
C6 C -0.71516(12) -0.07230(8) -0.08967(4) 0.0821(6) Uani 1 1 d . . . . .
H6 H -0.718525 -0.028157 -0.077398 0.098 Uiso 1 1 calc R . . . .
C20 C -0.74485(11) 0.08525(8) -0.27268(4) 0.0767(5) Uani 1 1 d . . . . .
H20 H -0.700082 0.107345 -0.269665 0.092 Uiso 1 1 calc R . . . .
C22 C -0.65048(10) 0.23982(8) -0.15433(5) 0.0766(5) Uani 1 1 d . . . . .
H22 H -0.693855 0.246806 -0.166912 0.092 Uiso 1 1 calc R . . . .
C16 C -0.87417(10) 0.01759(8) -0.28174(4) 0.0718(5) Uani 1 1 d . . . . .
H16 H -0.918550 -0.005153 -0.284964 0.086 Uiso 1 1 calc R . . . .
C15 C -0.84288(11) 0.01907(9) -0.24761(4) 0.0845(6) Uani 1 1 d . . . . .
H15 H -0.865510 -0.003572 -0.227640 0.101 Uiso 1 1 calc R . . . .
C12 C -0.67072(12) 0.11058(8) -0.16063(4) 0.0834(6) Uani 1 1 d . . . . .
O6 O -0.44358(5) 0.33999(4) -0.10299(2) 0.04517(19) Uani 1 1 d . . . . .
O5 O -0.53748(5) 0.40757(4) -0.11465(2) 0.0486(2) Uani 1 1 d . . . . .
O4 O -0.83954(5) 0.07361(5) -0.37386(2) 0.0511(2) Uani 1 1 d . . . . .
O3 O -0.93623(5) 0.02421(4) -0.34955(2) 0.0523(2) Uani 1 1 d . . . . .
O9 O -0.7479(3) -0.3956(4) -0.01406(16) 0.0494(14) Uani 0.282(3) 1 d . U . A 2
O10 O -0.7069(3) -0.4637(3) -0.06721(13) 0.0580(13) Uani 0.282(3) 1 d . U . A 2
N3GA N -0.75298(12) -0.49059(12) -0.06232(6) 0.0738(6) Uani 0.680(4) 1 d . . .
A 3
C2GA C -0.80539(12) -0.49015(14) -0.03538(6) 0.0737(7) Uani 0.680(4) 1 d . . .
A 3
H2GA H -0.845401 -0.520475 -0.034185 0.088 Uiso 0.680(4) 1 calc R . . A 3
N1GA N -0.72889(15) -0.40800(16) -0.02196(7) 0.0405(5) Uani 0.680(4) 1 d . . .
A 3
N2GA N -0.70693(11) -0.44205(11) -0.05350(6) 0.0421(4) Uani 0.680(4) 1 d . . .
A 3
C1GA C -0.78842(11) -0.43821(12) -0.01122(6) 0.0638(6) Uani 0.680(4) 1 d . . .
A 3
H1GA H -0.814909 -0.425766 0.009836 0.077 Uiso 0.680(4) 1 calc R . . A 3
C28 C -0.7471(4) -0.4540(4) -0.03528(19) 0.0760(17) Uani 0.282(3) 1 d . U . A 2
H28 H -0.776555 -0.492153 -0.027960 0.091 Uiso 0.282(3) 1 calc R . . A 2
N2GB N -0.72889(15) -0.40800(16) -0.02196(7) 0.0405(5) Uani 0.038(4) 1 d . . .
A 4
N1GB N -0.70693(11) -0.44205(11) -0.05350(6) 0.0421(4) Uani 0.038(4) 1 d . . .
A 4
N3GB N -0.78842(11) -0.43821(12) -0.01122(6) 0.0638(6) Uani 0.038(4) 1 d . . .
A 4
C1GB C -0.80539(12) -0.49015(14) -0.03538(6) 0.0737(7) Uani 0.038(4) 1 d . . .
A 4
C2GB C -0.75298(12) -0.49059(12) -0.06232(6) 0.0738(6) Uani 0.038(4) 1 d . . .
A 4
H2GB H -0.751237 -0.520553 -0.083100 0.089 Uiso 0.038(4) 1 calc R . . A 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 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 93.82(5) 8_445 .
O7 Al1 O1 89.86(3) . .
O7 Al1 O1 174.89(4) 8_445 .
O7 Al1 O1 174.89(4) . 8_445
O7 Al1 O1 89.86(3) 8_445 8_445
O7 Al1 O9 92.5(2) . 8_445
O7 Al1 O9 92.5(2) 8_445 .
O7 Al1 O9 99.16(14) 8_445 8_445
O7 Al1 O9 99.16(14) . .
O7 Al1 N1GA 90.58(9) . 8_445
O7 Al1 N1GA 84.60(7) 8_445 8_445
O7 Al1 N1GA 84.60(7) . .
O7 Al1 N1GA 90.58(9) 8_445 .
O7 Al1 N2GB 90.58(9) 8_445 .
O7 Al1 N2GB 84.60(7) . .
O1 Al1 O1 86.69(5) 8_445 .
O1 Al1 O9 90.4(2) . .
O1 Al1 O9 77.13(14) 8_445 .
O1 Al1 O9 77.13(14) . 8_445
O1 Al1 O9 90.4(2) 8_445 8_445
O1 Al1 N1GA 91.84(7) . 8_445
O1 Al1 N1GA 93.29(9) 8_445 8_445
O1 Al1 N1GA 93.29(9) . .
O1 Al1 N1GA 91.84(7) 8_445 .
O1 Al1 N2GB 91.84(7) 8_445 .
O1 Al1 N2GB 93.29(9) . .
O9 Al1 O9 163.0(4) . 8_445
N1GA Al1 O9 170.01(17) . 8_445
N1GA Al1 O9 14.84(13) 8_445 8_445
N1GA Al1 N1GA 172.94(16) 8_445 .
N2GB Al1 O9 170.01(17) . 8_445
O8 Al3 O8 93.85(5) . 3_445
O8 Al3 O5 93.04(3) 3_445 1_545
O8 Al3 O5 93.04(3) . 3_455
O8 Al3 O5 91.10(4) 3_445 3_455
O8 Al3 O5 91.10(4) . 1_545
O8 Al3 O3 175.45(4) 3_445 6_344
O8 Al3 O3 90.71(3) . 6_344
O8 Al3 O3 175.44(4) . 5_544
O8 Al3 O3 90.71(3) 3_445 5_544
O5 Al3 O5 173.94(6) 1_545 3_455
O5 Al3 O3 88.63(4) 3_455 6_344
O5 Al3 O3 86.90(4) 3_455 5_544
O5 Al3 O3 86.90(4) 1_545 6_344
O5 Al3 O3 88.63(4) 1_545 5_544
O3 Al3 O3 84.74(6) 6_344 5_544
O8 Al2 O7 93.87(4) . .
O8 Al2 O2 176.17(4) . .
O8 Al2 O6 92.67(4) . 3_455
O8 Al2 O4 92.07(4) . 6_344
O8 Al2 O10 88.90(16) . .
O8 Al2 N2GA 97.55(6) . .
O8 Al2 N1GB 97.55(6) . .
O7 Al2 O2 89.33(4) . .
O7 Al2 O6 90.83(4) . 3_455
O7 Al2 O4 173.99(4) . 6_344
O7 Al2 O10 101.67(15) . .
O7 Al2 N2GA 84.51(7) . .
O7 Al2 N1GB 84.51(7) . .
O2 Al2 O6 85.19(4) . 3_455
O2 Al2 O10 92.50(16) . .
O2 Al2 N2GA 84.83(7) . .
O2 Al2 N1GB 84.83(7) . .
O6 Al2 O10 167.28(14) 3_455 .
O6 Al2 N2GA 169.02(7) 3_455 .
O6 Al2 N1GB 169.02(7) 3_455 .
O4 Al2 O2 84.77(4) 6_344 .
O4 Al2 O6 89.81(4) 6_344 3_455
O4 Al2 O10 77.51(14) 6_344 .
O4 Al2 N2GA 93.81(7) 6_344 .
O4 Al2 N1GB 93.81(7) 6_344 .
Al2 O8 Al3 126.52(4) . .
Al2 O7 Al1 123.61(5) . .
C1 O2 Al2 131.77(7) . .
C1 O1 Al1 126.65(7) . .
O2 C1 O1 125.35(10) . .
O2 C1 C2 115.35(9) . .
O1 C1 C2 119.30(10) . .
O6 C25 C24 117.61(10) . .
O6 C25 O5 126.22(11) . .
O5 C25 C24 116.17(11) . .
C7 C2 C1 120.74(10) . .
C3 C2 C1 119.39(12) . .
C3 C2 C7 119.58(11) . .
O4 C18 C17 116.26(12) . .
O3 C18 C17 117.25(11) . .
O3 C18 O4 126.48(11) . .
C24 C26 C27 120.10(14) . .
C19 C17 C18 121.12(12) . .
C19 C17 C16 119.15(11) . .
C16 C17 C18 119.68(13) . .
C26 C24 C25 121.83(12) . .
C26 C24 C23 119.76(12) . .
C23 C24 C25 118.39(11) . .
C6 C7 C2 120.28(12) . .
C20 C14 C10 118.97(15) . .
C15 C14 C10 121.94(14) . .
C15 C14 C20 118.92(12) . .
C20 C19 C17 120.88(13) . .
C11 C10 C14 121.67(12) . .
C11 C10 C9 118.55(12) . .
C9 C10 C14 119.71(12) . .
C10 C11 C12 121.67(13) . .
C27 C21 C22 119.22(13) . .
C27 C21 C12 122.87(14) . .
C22 C21 C12 117.87(15) . .
C22 C23 C24 119.03(13) . .
C21 C27 C26 120.84(14) . .
C4 C5 C8 120.08(13) . .
C4 C5 C6 117.94(13) . .
C6 C5 C8 121.89(14) . .
C3 C4 C5 120.58(12) . .
C2 C3 C4 120.98(13) . .
C9 C8 C5 119.54(13) . .
C13 C8 C5 121.71(12) . .
C13 C8 C9 118.73(13) . .
C8 C9 C10 120.54(13) . .
C8 C13 C12 122.10(12) . .
C7 C6 C5 120.63(14) . .
C19 C20 C14 120.24(15) . .
C23 C22 C21 120.91(14) . .
C15 C16 C17 120.16(15) . .
C16 C15 C14 120.58(14) . .
C11 C12 C21 121.79(13) . .
C11 C12 C13 118.26(13) . .
C13 C12 C21 119.71(12) . .
C25 O6 Al2 134.22(7) . 3_455
C25 O5 Al3 128.91(9) . 1_565
C18 O4 Al2 127.25(9) . 6_354
C18 O3 Al3 135.24(8) . 5_444
C28 O9 Al1 127.3(5) . .
C28 O10 Al2 121.5(4) . .
N2GA N3GA C2GA 107.02(19) . .
C1GA C2GA N3GA 107.31(19) . .
N2GA N1GA Al1 118.35(18) . .
C1GA N1GA Al1 133.69(19) . .
C1GA N1GA N2GA 107.6(2) . .
N3GA N2GA Al2 132.89(18) . .
N3GA N2GA N1GA 109.5(2) . .
N1GA N2GA Al2 116.56(17) . .
N1GA C1GA C2GA 108.5(2) . .
O9 C28 O10 126.3(7) . .
N1GB N2GB Al1 118.35(18) . .
N3GB N2GB Al1 133.69(19) . .
N3GB N2GB N1GB 107.6(2) . .
N2GB N1GB Al2 116.56(17) . .
C2GB N1GB Al2 132.89(18) . .
C2GB N1GB N2GB 109.5(2) . .
N2GB N3GB C1GB 108.5(2) . .
N3GB C1GB C2GB 107.31(19) . .
N1GB C2GB C1GB 107.02(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O7 1.8461(8) 8_445
Al1 O7 1.8461(8) .
Al1 O1 1.9023(8) 8_445
Al1 O1 1.9023(8) .
Al1 O9 2.007(8) 8_445
Al1 O9 2.007(8) .
Al1 N1GA 2.003(3) .
Al1 N1GA 2.003(3) 8_445
Al1 N2GB 2.003(3) .
Al3 O8 1.8431(8) 3_445
Al3 O8 1.8430(8) .
Al3 O5 1.8877(8) 1_545
Al3 O5 1.8877(8) 3_455
Al3 O3 1.9128(9) 6_344
Al3 O3 1.9128(9) 5_544
Al2 O8 1.8286(8) .
Al2 O7 1.8441(8) .
Al2 O2 1.8990(8) .
Al2 O6 1.9288(9) 3_455
Al2 O4 1.8864(9) 6_344
Al2 O10 2.004(5) .
Al2 N2GA 1.976(2) .
Al2 N1GB 1.976(2) .
O2 C1 1.2581(14) .
O1 C1 1.2664(12) .
C1 C2 1.4779(16) .
C25 C24 1.4842(17) .
C25 O6 1.2479(15) .
C25 O5 1.2502(14) .
C2 C7 1.4081(19) .
C2 C3 1.3644(17) .
C18 C17 1.4823(16) .
C18 O4 1.2585(15) .
C18 O3 1.2476(17) .
C26 C24 1.3767(18) .
C26 C27 1.399(2) .
C17 C19 1.395(2) .
C17 C16 1.4021(19) .
C24 C23 1.413(2) .
C7 C6 1.3645(19) .
C14 C10 1.4858(19) .
C14 C20 1.420(2) .
C14 C15 1.386(2) .
C19 C20 1.3628(19) .
C10 C11 1.379(2) .
C10 C9 1.4119(19) .
C11 C12 1.3888(19) .
C21 C27 1.359(2) .
C21 C22 1.410(2) .
C21 C12 1.488(2) .
C23 C22 1.3746(19) .
C5 C4 1.397(2) .
C5 C8 1.4698(19) .
C5 C6 1.423(2) .
C4 C3 1.3865(19) .
C8 C9 1.3923(18) .
C8 C13 1.375(2) .
C13 C12 1.391(2) .
C16 C15 1.3849(19) .
O9 C28 1.351(9) .
O10 C28 1.408(8) .
N3GA C2GA 1.399(3) .
N3GA N2GA 1.305(3) .
C2GA C1GA 1.361(3) .
N1GA N2GA 1.388(3) .
N1GA C1GA 1.322(4) .
N2GB N1GB 1.388(3) .
N2GB N3GB 1.322(4) .
N1GB C2GB 1.305(3) .
N3GB C1GB 1.361(3) .
C1GB C2GB 1.399(3) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.493 -0.610 -0.821 9121.3 2794.6
