#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:30:46 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129127.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_4129127
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         'C28.66 H18.66 Al2 N1.97 O8.69'
_chemical_formula_sum            'C28.66 H18.66 Al2 N1.97 O8.69'
_chemical_formula_weight         583.53
_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             2019-04-13
_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                   18.9155(9)
_cell_length_b                   18.9155(9)
_cell_length_c                   36.6951(19)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.811
_cell_measurement_theta_min      2.530
_cell_volume                     13129.4(11)
_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-2018/03 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0591
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            78589
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.383
_diffrn_reflns_theta_max         25.383
_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  0.7455
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0669 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.8789. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    0.590
_exptl_crystal_description       block
_exptl_crystal_F_000             2399
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.086
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.012
_refine_ls_abs_structure_details
;
 Flack x determined using 3740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         11123
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0245
_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)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0538
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9467
_reflns_number_total             11123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10501_si_005.cif
_cod_data_source_block           lambda_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        13129.4(14)
_cod_database_code               4129127
_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   0.996
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Shared sites
{C1GA, C1GB}
{N3GA, C2GB}
{C2GA, N3GB}
{N2GA, N2GB}
{N1GA, N1GB}
3. Uiso/Uaniso restraints and constraints
O10 \\sim C28 \\sim O9: within 1.7A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C1GA) = Uanis(C1GB)
Uanis(N3GA) = Uanis(C2GB)
Uanis(C2GA) = Uanis(N3GB)
Uanis(N2GA) = Uanis(N2GB)
Uanis(N1GA) = Uanis(N1GB)
4. Others
 1*[Sof(C28)+Sof(H28)+Sof(O9)+Sof(O10)]+1*[Sof(N2GA)+Sof(N3GA)+Sof(C1GA)+
 Sof(H1GA)+Sof(N1GA)+Sof(C2GA)+Sof(H2GA)]+1*[Sof(C2GB)+Sof(H2GB)+Sof(N3GB)+
 Sof(C1GB)+Sof(H1GB)+Sof(N1GB)+Sof(N2GB)]=1 with esd of 0.0001
 Sof(C28)=Sof(H28)=Sof(O9)=Sof(O10)=FVAR(1)
 Sof(N2GA)=Sof(N3GA)=Sof(C1GA)=Sof(H1GA)=Sof(N1GA)=Sof(C2GA)=Sof(H2GA)=FVAR(2)
 Sof(C2GB)=Sof(H2GB)=Sof(N3GB)=Sof(C1GB)=Sof(H1GB)=Sof(N1GB)=Sof(N2GB)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 O8(H8), O7(H7), C3(H3), C7(H7A), C26(H26), C16(H16), C6(H6), C4(H4), C23(H23),
  C19(H19), C15(H15), C22(H22), C27(H27), C20(H20), C13(H13), C9(H9), C11(H11),
 C1GA(H1GA), C2GA(H2GA), C28(H28), C2GB(H2GB), C1GB(H1GB)
;
_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
Al3 Al 0.000000 0.000000 -0.11224(2) 0.03880(14) Uani 1 2 d S T P . .
Al1 Al 0.16486(2) -0.16486(2) 0.000000 0.03783(14) Uani 1 2 d S T P . .
Al2 Al 0.10046(2) -0.12694(2) -0.08002(2) 0.03970(11) Uani 1 1 d . . . . .
O8 O 0.02502(4) -0.06652(5) -0.07798(2) 0.0398(2) Uani 1 1 d . . . . .
H8 H -0.004322 -0.069831 -0.057038 0.048 Uiso 1 1 calc R . . . .
O7 O 0.13320(5) -0.10161(5) -0.03467(2) 0.0505(3) Uani 1 1 d . . . . .
H7 H 0.133867 -0.052747 -0.028694 0.061 Uiso 1 1 calc R . . . .
O2 O 0.17888(5) -0.18861(5) -0.08556(2) 0.0472(2) Uani 1 1 d . . . . .
O1 O 0.23663(5) -0.19616(5) -0.03226(2) 0.0469(3) Uani 1 1 d . . . . .
C1 C 0.23415(8) -0.19655(7) -0.06701(3) 0.0409(3) Uani 1 1 d . . . . .
C2 C 0.30035(8) -0.20741(9) -0.08790(4) 0.0504(4) Uani 1 1 d . . . . .
C18 C 0.54845(8) -0.37509(10) -0.34738(4) 0.0503(4) Uani 1 1 d . . . . .
C3 C 0.36559(8) -0.21116(11) -0.07009(4) 0.0687(5) Uani 1 1 d . . . . .
H3 H 0.367523 -0.212065 -0.044219 0.082 Uiso 1 1 calc R . . . .
C25 C 0.84889(8) -0.00500(9) -0.11370(4) 0.0450(3) Uani 1 1 d . . . . .
C7 C 0.29758(9) -0.20490(10) -0.12528(4) 0.0610(5) Uani 1 1 d . . . . .
H7A H 0.253267 -0.200636 -0.137268 0.073 Uiso 1 1 calc R . . . .
C26 C 0.71854(8) -0.02122(10) -0.12011(4) 0.0641(5) Uani 1 1 d . . . . .
H26 H 0.711310 0.023069 -0.108485 0.077 Uiso 1 1 calc R . . . .
C24 C 0.78649(8) -0.04609(9) -0.12542(4) 0.0514(4) Uani 1 1 d . . . . .
C17 C 0.54894(8) -0.34033(10) -0.31143(4) 0.0566(4) Uani 1 1 d . . . . .
C16 C 0.51718(9) -0.37342(11) -0.28145(4) 0.0704(6) Uani 1 1 d . . . . .
H16 H 0.494491 -0.417864 -0.284355 0.084 Uiso 1 1 calc R . . . .
C6 C 0.35918(9) -0.20857(11) -0.14552(4) 0.0733(6) Uani 1 1 d . . . . .
H6 H 0.356603 -0.208161 -0.171374 0.088 Uiso 1 1 calc R . . . .
C5 C 0.42477(9) -0.21286(12) -0.12860(4) 0.0822(7) Uani 1 1 d . . . . .
C4 C 0.42734(9) -0.21354(12) -0.09028(4) 0.0834(7) Uani 1 1 d . . . . .
H4 H 0.471710 -0.215655 -0.078197 0.100 Uiso 1 1 calc R . . . .
C23 C 0.79692(9) -0.11207(10) -0.14207(4) 0.0647(5) Uani 1 1 d . . . . .
H23 H 0.843345 -0.130244 -0.145209 0.078 Uiso 1 1 calc R . . . .
C19 C 0.58366(9) -0.27505(10) -0.30604(4) 0.0672(5) Uani 1 1 d . . . . .
H19 H 0.605899 -0.252095 -0.326009 0.081 Uiso 1 1 calc R . . . .
C15 C 0.51894(10) -0.34095(12) -0.24731(4) 0.0852(7) Uani 1 1 d . . . . .
H15 H 0.496503 -0.363307 -0.227214 0.102 Uiso 1 1 calc R . . . .
C22 C 0.73954(9) -0.15002(12) -0.15377(5) 0.0790(6) Uani 1 1 d . . . . .
H22 H 0.746504 -0.194037 -0.165706 0.095 Uiso 1 1 calc R . . . .
C27 C 0.66114(9) -0.06038(11) -0.13160(5) 0.0751(6) Uani 1 1 d . . . . .
H27 H 0.614786 -0.042484 -0.127854 0.090 Uiso 1 1 calc R . . . .
C14 C 0.55242(9) -0.27741(12) -0.24219(4) 0.0780(6) Uani 1 1 d . . . . .
C21 C 0.66972(9) -0.12433(12) -0.14826(5) 0.0780(6) Uani 1 1 d . . . . .
C12 C 0.55237(9) -0.24071(13) -0.20664(5) 0.0857(7) Uani 1 1 d . . . . .
C20 C 0.58540(9) -0.24500(12) -0.27253(5) 0.0801(6) Uani 1 1 d . . . . .
H20 H 0.609268 -0.201250 -0.269320 0.096 Uiso 1 1 calc R . . . .
C13 C 0.49170(10) -0.24506(13) -0.18410(4) 0.0904(7) Uani 1 1 d . . . . .
H13 H 0.451886 -0.271605 -0.191966 0.108 Uiso 1 1 calc R . . . .
C10 C 0.60936(9) -0.16906(13) -0.16068(5) 0.0929(8) Uani 1 1 d . . . . .
C9 C 0.54824(9) -0.17222(14) -0.13952(5) 0.0966(8) Uani 1 1 d . . . . .
H9 H 0.546678 -0.147309 -0.117049 0.116 Uiso 1 1 calc R . . . .
C11 C 0.60990(9) -0.20334(12) -0.19413(5) 0.0857(7) Uani 1 1 d . . . . .
H11 H 0.651192 -0.200944 -0.208812 0.103 Uiso 1 1 calc R . . . .
C8 C 0.48987(9) -0.21072(13) -0.15044(5) 0.0903(8) Uani 1 1 d . . . . .
O6 O 0.84020(5) 0.05748(5) -0.10283(2) 0.0452(2) Uani 1 1 d . . . . .
O5 O 0.90783(5) -0.03691(5) -0.11502(3) 0.0489(3) Uani 1 1 d . . . . .
O4 O 0.57366(5) -0.33948(6) -0.37383(3) 0.0520(3) Uani 1 1 d . . . . .
O3 O 0.52399(5) -0.43631(6) -0.34937(2) 0.0512(3) Uani 1 1 d . . . . .
N2GA N 0.05742(19) -0.2068(3) -0.05371(10) 0.0424(8) Uani 0.632(4) 1 d . . . A
2
N3GA N 0.00893(15) -0.25272(18) -0.06221(8) 0.0759(8) Uani 0.632(4) 1 d . . . A
2
C1GA C 0.00940(15) -0.30525(16) -0.03487(7) 0.0677(8) Uani 0.632(4) 1 d . . . A
2
H1GA H -0.020499 -0.345530 -0.033660 0.081 Uiso 0.632(4) 1 calc R . . A 2
N1GA N 0.0916(4) -0.2277(3) -0.0209(2) 0.0425(11) Uani 0.632(4) 1 d . . . A 2
C2GA C 0.06052(17) -0.28741(17) -0.01067(8) 0.0635(8) Uani 0.632(4) 1 d . . . A
2
H2GA H 0.072392 -0.313766 0.010504 0.076 Uiso 0.632(4) 1 calc R . . A 2
C28 C 0.0551(4) -0.2471(5) -0.0361(2) 0.0685(16) Uani 0.343(3) 1 d . U . A 1
H28 H 0.022505 -0.284139 -0.031307 0.082 Uiso 0.343(3) 1 calc R . . A 1
O9 O 0.1047(7) -0.2460(6) -0.0155(3) 0.055(2) Uani 0.343(3) 1 d . U . A 1
O10 O 0.0359(4) -0.2040(5) -0.06588(18) 0.0599(17) Uani 0.343(3) 1 d . U . A 1
C2GB C 0.00893(15) -0.25272(18) -0.06221(8) 0.0759(8) Uani 0.025(4) 1 d . . . A
3
H2GB H -0.021156 -0.251187 -0.082926 0.091 Uiso 0.025(4) 1 calc R . . A 3
N3GB N 0.06052(17) -0.28741(17) -0.01067(8) 0.0635(8) Uani 0.025(4) 1 d . . . A
3
C1GB C 0.00940(15) -0.30525(16) -0.03487(7) 0.0677(8) Uani 0.025(4) 1 d . . . A
3
H1GB H -0.020499 -0.345530 -0.033660 0.081 Uiso 0.025(4) 1 calc R . . A 3
N1GB N 0.0916(4) -0.2277(3) -0.0209(2) 0.0425(11) Uani 0.025(4) 1 d . . . A 3
N2GB N 0.05742(19) -0.2068(3) -0.05371(10) 0.0424(8) Uani 0.025(4) 1 d . . . A
3
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
O8 Al3 O8 93.83(6) 3 .
O8 Al3 O5 93.01(4) 3 1_455
O8 Al3 O5 91.24(4) . 1_455
O8 Al3 O5 93.01(4) . 3_655
O8 Al3 O5 91.24(4) 3 3_655
O8 Al3 O3 90.66(4) . 5_444
O8 Al3 O3 175.51(5) 3 5_444
O8 Al3 O3 175.51(5) . 6_554
O8 Al3 O3 90.66(4) 3 6_554
O5 Al3 O5 173.78(7) 1_455 3_655
O5 Al3 O3 86.91(4) 1_455 5_444
O5 Al3 O3 88.50(5) 3_655 5_444
O5 Al3 O3 86.91(4) 3_655 6_554
O5 Al3 O3 88.50(5) 1_455 6_554
O3 Al3 O3 84.85(7) 5_444 6_554
O7 Al1 O7 93.13(6) 8 .
O7 Al1 O1 174.57(4) 8 .
O7 Al1 O1 90.25(4) 8 8
O7 Al1 O1 174.57(4) . 8
O7 Al1 O1 90.25(4) . .
O7 Al1 N1GA 83.96(15) 8 8
O7 Al1 N1GA 90.5(2) 8 .
O7 Al1 N1GA 90.5(2) . 8
O7 Al1 N1GA 83.96(15) . .
O7 Al1 O9 94.4(4) . 8
O7 Al1 O9 96.8(3) 8 8
O7 Al1 O9 94.4(4) 8 .
O7 Al1 O9 96.8(3) . .
O7 Al1 N1GB 83.96(15) . .
O7 Al1 N1GB 90.5(2) 8 .
O1 Al1 O1 86.70(6) 8 .
O1 Al1 N1GA 94.1(2) . .
O1 Al1 N1GA 91.76(14) 8 .
O1 Al1 N1GA 91.77(14) . 8
O1 Al1 N1GA 94.1(2) 8 8
O1 Al1 O9 78.7(3) 8 .
O1 Al1 O9 89.4(4) 8 8
O1 Al1 O9 89.4(4) . .
O1 Al1 O9 78.7(3) . 8
O1 Al1 N1GB 94.1(2) . .
O1 Al1 N1GB 91.76(14) 8 .
N1GA Al1 N1GA 171.9(3) 8 .
N1GA Al1 O9 172.7(5) . 8
N1GA Al1 O9 13.6(3) 8 8
O9 Al1 O9 163.7(5) . 8
N1GB Al1 O9 172.7(5) . 8
O8 Al2 O7 93.61(4) . .
O8 Al2 O2 176.16(4) . .
O8 Al2 O6 92.65(4) . 3_655
O8 Al2 O4 92.15(4) . 5_444
O8 Al2 N2GA 97.86(11) . .
O8 Al2 O10 88.2(2) . .
O8 Al2 N2GB 97.86(11) . .
O7 Al2 O2 89.65(4) . .
O7 Al2 O6 91.11(5) . 3_655
O7 Al2 O4 174.12(5) . 5_444
O7 Al2 N2GA 84.00(10) . .
O7 Al2 O10 99.39(18) . .
O7 Al2 N2GB 84.00(10) . .
O2 Al2 O6 85.24(5) . 3_655
O2 Al2 N2GA 84.50(12) . .
O2 Al2 O10 93.3(2) . .
O2 Al2 N2GB 84.50(12) . .
O6 Al2 N2GA 168.65(11) 3_655 .
O6 Al2 O10 169.40(19) 3_655 .
O6 Al2 N2GB 168.65(11) 3_655 .
O4 Al2 O2 84.63(4) 5_444 .
O4 Al2 O6 89.78(5) 5_444 3_655
O4 Al2 N2GA 94.07(11) 5_444 .
O4 Al2 O10 79.63(18) 5_444 .
O4 Al2 N2GB 94.07(11) 5_444 .
Al2 O8 Al3 126.84(5) . .
Al2 O7 Al1 124.33(6) . .
C1 O2 Al2 131.74(9) . .
C1 O1 Al1 126.82(9) . .
O2 C1 O1 124.83(13) . .
O2 C1 C2 116.07(11) . .
O1 C1 C2 119.10(13) . .
C3 C2 C1 120.72(12) . .
C7 C2 C1 118.64(14) . .
C7 C2 C3 120.15(14) . .
O4 C18 C17 116.35(15) . .
O3 C18 C17 117.91(14) . .
O3 C18 O4 125.74(14) . .
C4 C3 C2 119.75(14) . .
O6 C25 C24 118.82(13) . .
O6 C25 O5 125.02(13) . .
O5 C25 C24 116.15(14) . .
C2 C7 C6 120.14(16) . .
C27 C26 C24 120.37(16) . .
C26 C24 C25 121.52(15) . .
C26 C24 C23 119.65(15) . .
C23 C24 C25 118.82(14) . .
C16 C17 C18 120.06(15) . .
C16 C17 C19 118.69(14) . .
C19 C17 C18 121.20(14) . .
C15 C16 C17 119.88(17) . .
C7 C6 C5 121.00(14) . .
C6 C5 C4 118.54(15) . .
C6 C5 C8 120.18(16) . .
C4 C5 C8 121.08(17) . .
C3 C4 C5 120.37(17) . .
C22 C23 C24 119.39(16) . .
C20 C19 C17 120.33(16) . .
C14 C15 C16 121.29(17) . .
C23 C22 C21 120.81(17) . .
C21 C27 C26 121.26(17) . .
C15 C14 C12 122.16(16) . .
C15 C14 C20 118.39(15) . .
C20 C14 C12 119.40(17) . .
C22 C21 C10 118.26(17) . .
C27 C21 C22 118.49(15) . .
C27 C21 C10 123.24(17) . .
C13 C12 C14 119.25(15) . .
C11 C12 C14 122.36(14) . .
C11 C12 C13 118.38(14) . .
C19 C20 C14 121.41(17) . .
C8 C13 C12 120.63(16) . .
C9 C10 C21 119.24(15) . .
C11 C10 C21 121.96(15) . .
C11 C10 C9 118.60(15) . .
C8 C9 C10 121.56(15) . .
C12 C11 C10 121.95(15) . .
C13 C8 C5 119.37(15) . .
C9 C8 C5 121.71(15) . .
C9 C8 C13 118.83(15) . .
C25 O6 Al2 134.80(9) . 3_655
C25 O5 Al3 129.48(10) . 1_655
C18 O4 Al2 127.53(10) . 5_544
C18 O3 Al3 135.77(10) . 5_544
N3GA N2GA Al2 133.3(3) . .
N3GA N2GA N1GA 109.7(5) . .
N1GA N2GA Al2 116.1(4) . .
N2GA N3GA C1GA 107.1(3) . .
C2GA C1GA N3GA 107.2(3) . .
N2GA N1GA Al1 118.6(5) . .
C2GA N1GA Al1 135.3(4) . .
C2GA N1GA N2GA 106.0(6) . .
N1GA C2GA C1GA 110.0(4) . .
O9 C28 O10 132.6(10) . .
C28 O9 Al1 129.5(8) . .
C28 O10 Al2 118.2(6) . .
N2GB C2GB C1GB 107.1(3) . .
N1GB N3GB C1GB 110.0(4) . .
N3GB C1GB C2GB 107.2(3) . .
N3GB N1GB Al1 135.3(4) . .
N3GB N1GB N2GB 106.0(6) . .
N2GB N1GB Al1 118.6(5) . .
C2GB N2GB Al2 133.3(3) . .
C2GB N2GB N1GB 109.7(5) . .
N1GB N2GB Al2 116.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al3 O8 1.8406(10) 3
Al3 O8 1.8406(10) .
Al3 O5 1.8809(9) 3_655
Al3 O5 1.8809(9) 1_455
Al3 O3 1.9081(11) 6_554
Al3 O3 1.9081(11) 5_444
Al1 O7 1.8463(9) 8
Al1 O7 1.8463(9) .
Al1 O1 1.8961(10) 8
Al1 O1 1.8961(10) .
Al1 N1GA 1.981(8) 8
Al1 N1GA 1.981(8) .
Al1 O9 1.993(15) .
Al1 O9 1.993(15) 8
Al1 N1GB 1.981(8) .
Al2 O8 1.8298(10) .
Al2 O7 1.8389(9) .
Al2 O2 1.8980(10) .
Al2 O6 1.9200(10) 3_655
Al2 O4 1.8784(10) 5_444
Al2 N2GA 1.969(5) .
Al2 O10 1.971(9) .
Al2 N2GB 1.969(5) .
O2 C1 1.2565(16) .
O1 C1 1.2761(15) .
C1 C2 1.482(2) .
C2 C3 1.398(2) .
C2 C7 1.374(2) .
C18 C17 1.474(2) .
C18 O4 1.2740(18) .
C18 O3 1.2492(18) .
C3 C4 1.384(2) .
C25 C24 1.477(2) .
C25 O6 1.2582(17) .
C25 O5 1.2686(17) .
C7 C6 1.383(2) .
C26 C24 1.382(2) .
C26 C27 1.380(2) .
C24 C23 1.404(2) .
C17 C16 1.401(2) .
C17 C19 1.413(2) .
C16 C15 1.396(2) .
C6 C5 1.390(2) .
C5 C4 1.407(2) .
C5 C8 1.470(2) .
C23 C22 1.370(2) .
C19 C20 1.355(2) .
C15 C14 1.371(3) .
C22 C21 1.422(3) .
C27 C21 1.365(3) .
C14 C12 1.478(2) .
C14 C20 1.416(2) .
C21 C10 1.492(2) .
C12 C13 1.417(2) .
C12 C11 1.376(2) .
C13 C8 1.396(2) .
C10 C9 1.394(2) .
C10 C11 1.388(2) .
C9 C8 1.382(2) .
N2GA N3GA 1.301(6) .
N2GA N1GA 1.422(7) .
N3GA C1GA 1.412(4) .
C1GA C2GA 1.356(4) .
N1GA C2GA 1.327(9) .
C28 O9 1.206(15) .
C28 O10 1.411(10) .
C2GB C1GB 1.412(4) .
C2GB N2GB 1.301(6) .
N3GB C1GB 1.356(4) .
N3GB N1GB 1.327(9) .
N1GB N2GB 1.422(7) .
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 -0.299 -0.212 -0.450 9018.5 1352.9
