#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:33:30 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133242.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_7133242
loop_
_publ_author_name
'Sun, Qian-Ru'
'Luo, Dan'
'Lv, Yaokang'
'Fang, Wei-Hui'
'Zhang, Jian'
_publ_section_title
;
 Synthesis and photoluminescence properties of polymer chains based on
 pre-designed heterometallic Al₄Ln₄ molecular rings.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7574
_journal_page_last               7577
_journal_paper_doi               10.1039/d4cc01611d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C48 H96 Al4 N8 O32 Tm4'
_chemical_formula_sum            'C48 H96 Al4 N8 O32 Tm4'
_chemical_formula_weight         2080.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2024-06-04 deposited with the CCDC.	2024-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.182(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5990(6)
_cell_length_b                   10.1083(3)
_cell_length_c                   28.8433(8)
_cell_measurement_reflns_used    11450
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      59.8690
_cell_measurement_theta_min      2.7200
_cell_volume                     7943.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -16.00   0.50    0.36    --  -78.59  83.00  83.00  192
  2  ω     -6.00  20.00   0.50    0.09    --   -1.41  83.00  83.00   52
  3  ω    -19.00  61.00   0.50    0.09    --   -1.41  57.00-180.00  160
  4  ω    -48.00  -7.00   0.50    0.36    --  -78.59  57.00-150.00   82
  5  ω    -95.00 -55.00   0.50    0.36    --  -78.59  57.00-150.00   80
  6  ω   -153.00 -44.00   0.50    0.36    --  -78.59 -19.00 -30.00  218
  7  ω   -151.00 -89.00   0.50    0.36    --  -78.59 -99.00 120.00  124
  8  ω   -141.00-116.00   0.50    0.36    --  -78.59 -83.00 -36.00   50
  9  ω   -143.00 -56.00   0.50    0.36    --  -78.59 -57.00 -60.00  174
 10  ω    -13.00  13.00   0.50    0.09    --   -1.41 -83.00 -36.00   52
 11  ω     -8.00  29.00   0.50    0.09    --   -1.41 -99.00  60.00   74
 12  ω      2.00  70.00   0.50    0.36    --   75.78 -38.00 -30.00  136
 13  ω     46.00  72.00   0.50    0.36    --   75.78 -83.00 -36.00   52
 14  ω    114.00 140.00   0.50    0.36    --   75.78  83.00  83.00   52
 15  ω     82.00 143.00   0.50    0.36    --   75.78 125.00   0.00  122
 16  ω    -17.00  59.00   0.50    0.09    --   -1.41  57.00 -90.00  152
 17  ω     -8.00  17.00   0.50    0.09    --   -1.41 -99.00   0.00   50
 18  ω     75.00 102.00   0.50    0.36    --   75.78  77.00-150.00   54
 19  ω      6.00  31.50   0.50    0.36    --   75.78 -38.00 -60.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0231053000
_diffrn_orient_matrix_UB_12      -0.1066037000
_diffrn_orient_matrix_UB_13      -0.0204277000
_diffrn_orient_matrix_UB_21      -0.0060096000
_diffrn_orient_matrix_UB_22      -0.0460568000
_diffrn_orient_matrix_UB_23      0.0421906000
_diffrn_orient_matrix_UB_31      -0.0429760000
_diffrn_orient_matrix_UB_32      0.0638854000
_diffrn_orient_matrix_UB_33      -0.0035389000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25357
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.340
_diffrn_reflns_theta_min         2.698
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    15.200
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.624
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1032P)²+326.9733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6250
_reflns_number_total             8304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01611d2.cif
_cod_data_source_block           AlOC-195-Tm
_cod_depositor_comments
'Adding full bibliography for 7133236--7133243.cif.'
_cod_database_code               7133242
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Al4Tm4H96C32N8
_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   0.517
_shelx_estimated_absorpt_t_min   0.376
_reflns_odcompleteness_completeness 97.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O006) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O005) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00Q(H00F,H00G), C00U(H00H,H00I), C00V(H00J,H00K), C00X(H00L,
 H00M), C00Z(H00N,H00O), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F),
 C014(H01J,H01K), C016(H01O,H01P), C017(H01Q,H01R), C018(H01S,H01T), C019(H01U,
 H01V), C01A(H01W,H01X), C01D(H01Z,HB)
3.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y)
3.c Idealised Me refined as rotating group:
 C00P(H00C,H00D,H00E), C013(H01G,H01H,H01I), C015(H01L,H01M,H01N), C01B(H01Y,H,
 HA)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.971
_oxdiff_exptl_absorpt_empirical_full_min 0.281
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
Tm01 Tm 0.61381(2) 0.37934(6) 0.56416(2) 0.02098(17) Uani 1 1 d . . . . .
Tm02 Tm 0.83752(2) 0.23713(7) 0.62865(2) 0.0295(2) Uani 1 1 d . . . . .
Al03 Al 0.59063(12) 0.3271(3) 0.44734(11) 0.0220(7) Uani 1 1 d . . . . .
Al04 Al 0.71940(12) 0.2897(3) 0.62879(12) 0.0243(7) Uani 1 1 d . . . . .
O005 O 0.6584(2) 0.2114(7) 0.6071(3) 0.0273(18) Uani 1 1 d . U . . .
O006 O 0.7418(3) 0.1796(8) 0.4025(3) 0.0237(16) Uani 1 1 d . U . . .
O007 O 0.7331(3) 0.1710(10) 0.6841(3) 0.036(2) Uani 1 1 d . . . . .
O008 O 0.5757(3) 0.2514(8) 0.5023(3) 0.0260(17) Uani 1 1 d . . . . .
O009 O 0.6216(3) 0.4504(9) 0.4901(3) 0.033(2) Uani 1 1 d . . . . .
O00A O 0.8897(3) 0.3981(8) 0.6068(3) 0.0283(18) Uani 1 1 d . . . . .
O00B O 0.4587(3) 0.5101(8) 0.4408(3) 0.034(2) Uani 1 1 d . . . . .
O00C O 0.8142(3) 0.1270(9) 0.6920(3) 0.035(2) Uani 1 1 d . . . . .
O00D O 0.5465(3) 0.1992(9) 0.4087(3) 0.0328(19) Uani 1 1 d . . . . .
O00E O 0.6913(3) 0.3966(9) 0.6752(3) 0.033(2) Uani 1 1 d . . . . .
O00F O 0.7787(3) 0.3792(8) 0.6445(3) 0.0295(18) Uani 1 1 d . . . . .
O00G O 0.6453(3) 0.2236(9) 0.4439(3) 0.034(2) Uani 1 1 d . . . . .
O00H O 0.6149(3) 0.4519(8) 0.6414(3) 0.0303(19) Uani 1 1 d . . . . .
O00I O 0.5854(3) 0.1433(10) 0.3489(3) 0.038(2) Uani 1 1 d . . . . .
O00J O 0.6950(3) 0.3967(8) 0.5786(3) 0.0295(19) Uani 1 1 d . . . . .
N00K N 0.5554(3) 0.2018(9) 0.5925(3) 0.023(2) Uani 1 1 d . . . . .
N00L N 0.6431(4) 0.6331(10) 0.5618(4) 0.032(2) Uani 1 1 d . . . . .
O00M O 0.5346(3) 0.4456(9) 0.4393(3) 0.039(2) Uani 1 1 d . . . . .
N00N N 0.8716(4) 0.3916(12) 0.6994(4) 0.037(3) Uani 1 1 d . . . . .
C00O C 0.6344(4) 0.1240(11) 0.6368(4) 0.023(2) Uani 1 1 d . U . . .
H00A H 0.628620 0.170592 0.665581 0.027 Uiso 1 1 calc R U . . .
H00B H 0.654882 0.044922 0.645941 0.027 Uiso 1 1 calc R U . . .
C00P C 0.5290(5) 0.2468(13) 0.6304(4) 0.031(3) Uani 1 1 d . . . . .
H00C H 0.552852 0.273091 0.657791 0.046 Uiso 1 1 calc R U . . .
H00D H 0.508603 0.174626 0.639175 0.046 Uiso 1 1 calc R U . . .
H00E H 0.508197 0.322586 0.619377 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.6326(5) 0.5794(12) 0.4770(4) 0.033(3) Uani 1 1 d . . . . .
H00F H 0.612292 0.602224 0.446577 0.039 Uiso 1 1 calc R U . . .
H00G H 0.667556 0.585309 0.473348 0.039 Uiso 1 1 calc R U . . .
N00R N 0.6696(4) -0.0139(11) 0.4033(5) 0.044(3) Uani 1 1 d . . . . .
C00S C 0.4935(6) 0.4325(17) 0.4465(6) 0.052(4) Uani 1 1 d . U . . .
H00S H 0.486544 0.348494 0.458707 0.062 Uiso 1 1 calc R U . . .
C00T C 0.5500(5) 0.1443(13) 0.3710(5) 0.034(3) Uani 1 1 d . . . . .
H00T H 0.521879 0.096414 0.356887 0.041 Uiso 1 1 calc R U . . .
C00U C 0.5866(4) 0.0853(12) 0.6074(5) 0.030(3) Uani 1 1 d . . . . .
H00H H 0.593296 0.037160 0.579169 0.036 Uiso 1 1 calc R U . . .
H00I H 0.568673 0.024672 0.625618 0.036 Uiso 1 1 calc R U . . .
C00V C 0.9214(5) 0.4682(14) 0.6419(5) 0.040(3) Uani 1 1 d . . . . .
H00J H 0.950249 0.411943 0.653297 0.048 Uiso 1 1 calc R U . . .
H00K H 0.933458 0.548422 0.627644 0.048 Uiso 1 1 calc R U . . .
C00W C 0.6504(4) 0.4447(13) 0.6735(4) 0.028(3) Uani 1 1 d . . . . .
H00W H 0.644782 0.483764 0.702147 0.033 Uiso 1 1 calc R U . . .
C00X C 0.5195(5) 0.1702(13) 0.5507(4) 0.031(3) Uani 1 1 d . . . . .
H00L H 0.495647 0.243791 0.544528 0.038 Uiso 1 1 calc R U . . .
H00M H 0.501092 0.089807 0.557024 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.7722(5) 0.1218(14) 0.7043(5) 0.037(3) Uani 1 1 d . . . . .
H00Y H 0.770307 0.074514 0.732408 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.6220(4) 0.6752(12) 0.5147(4) 0.029(3) Uani 1 1 d . U . . .
H00N H 0.635256 0.763323 0.508600 0.035 Uiso 1 1 calc R U . . .
H00O H 0.585991 0.684119 0.512929 0.035 Uiso 1 1 calc R U . . .
C010 C 0.7560(5) 0.0521(14) 0.4183(5) 0.041(3) Uani 1 1 d . . . . .
H01A H 0.760466 0.050541 0.453074 0.049 Uiso 1 1 calc R U . . .
H01B H 0.787889 0.030230 0.408716 0.049 Uiso 1 1 calc R U . . .
C011 C 0.6696(6) 0.1312(16) 0.4744(4) 0.049(4) Uani 1 1 d . . . . .
H01C H 0.656915 0.134018 0.504644 0.058 Uiso 1 1 calc R U . . .
H01D H 0.705098 0.151387 0.480581 0.058 Uiso 1 1 calc R U . . .
C012 C 0.6614(6) -0.0038(13) 0.4529(5) 0.044(4) Uani 1 1 d . . . . .
H01E H 0.683673 -0.066904 0.472033 0.053 Uiso 1 1 calc R U . . .
H01F H 0.627341 -0.031439 0.454544 0.053 Uiso 1 1 calc R U . . .
C013 C 0.6372(5) -0.1142(15) 0.3781(6) 0.053(4) Uani 1 1 d . . . . .
H01G H 0.603229 -0.096623 0.382251 0.080 Uiso 1 1 calc R U . . .
H01H H 0.647028 -0.202004 0.390603 0.080 Uiso 1 1 calc R U . . .
H01I H 0.639677 -0.111044 0.344602 0.080 Uiso 1 1 calc R U . . .
C014 C 0.7191(5) -0.0506(14) 0.3994(6) 0.043(3) Uani 1 1 d . . . . .
H01J H 0.721335 -0.066490 0.365948 0.052 Uiso 1 1 calc R U . . .
H01K H 0.727276 -0.134460 0.416615 0.052 Uiso 1 1 calc R U . . .
C015 C 0.6275(6) 0.7259(13) 0.5965(6) 0.046(4) Uani 1 1 d . . . . .
H01L H 0.591648 0.725192 0.593566 0.069 Uiso 1 1 calc R U . . .
H01M H 0.638695 0.815483 0.590638 0.069 Uiso 1 1 calc R U . . .
H01N H 0.641926 0.698383 0.628346 0.069 Uiso 1 1 calc R U . . .
C016 C 0.6989(5) 0.6295(14) 0.5693(5) 0.040(3) Uani 1 1 d . . . . .
H01O H 0.710901 0.699857 0.550103 0.049 Uiso 1 1 calc R U . . .
H01P H 0.711545 0.648998 0.602703 0.049 Uiso 1 1 calc R U . . .
C017 C 0.5427(5) 0.1472(12) 0.5073(4) 0.032(3) Uani 1 1 d . . . . .
H01Q H 0.560458 0.061790 0.510031 0.038 Uiso 1 1 calc R U . . .
H01R H 0.516853 0.143188 0.479231 0.038 Uiso 1 1 calc R U . . .
C018 C 0.7194(5) 0.4979(13) 0.5566(5) 0.039(3) Uani 1 1 d . . . . .
H01S H 0.713506 0.485817 0.522052 0.047 Uiso 1 1 calc R U . . .
H01T H 0.755176 0.494197 0.567731 0.047 Uiso 1 1 calc R U . . .
C019 C 0.8288(5) 0.4489(15) 0.7162(5) 0.043(3) Uani 1 1 d . . . . .
H01U H 0.839039 0.527994 0.735566 0.052 Uiso 1 1 calc R U . . .
H01V H 0.815138 0.383714 0.736301 0.052 Uiso 1 1 calc R U . . .
C01A C 0.7901(5) 0.4869(15) 0.6761(6) 0.049(4) Uani 1 1 d . . . . .
H01W H 0.760155 0.514905 0.688238 0.059 Uiso 1 1 calc R U . . .
H01X H 0.801823 0.562729 0.659160 0.059 Uiso 1 1 calc R U . . .
C01B C 0.9018(6) 0.323(2) 0.7382(5) 0.065(5) Uani 1 1 d . . . . .
H01Y H 0.885405 0.241243 0.745329 0.097 Uiso 1 1 calc R U . . .
H H 0.906637 0.380189 0.766038 0.097 Uiso 1 1 calc R U . . .
HA H 0.933758 0.301640 0.729383 0.097 Uiso 1 1 calc R U . . .
C01D C 0.8992(7) 0.506(2) 0.6802(7) 0.069(6) Uani 1 1 d . . . . .
H01Z H 0.875991 0.578949 0.670486 0.083 Uiso 1 1 calc R U . . .
HB H 0.924758 0.539195 0.705508 0.083 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -8.6984 9.6689 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-32 2 2 0.0638
9 7 2 0.0323
5 -6 -2 0.0320
0 1 21 0.0323
1 -2 -21 0.0324
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
O005 Tm01 O00H 78.3(3) . . ?
O005 Tm01 N00K 68.6(3) . . ?
O005 Tm01 N00L 124.8(3) . . ?
O008 Tm01 O005 98.0(3) . . ?
O008 Tm01 O00H 147.5(3) . . ?
O008 Tm01 N00K 68.4(3) . . ?
O008 Tm01 N00L 127.9(3) . . ?
O009 Tm01 O005 127.0(3) . . ?
O009 Tm01 O008 63.7(3) . . ?
O009 Tm01 O00H 143.0(3) . . ?
O009 Tm01 N00K 131.0(3) . . ?
O009 Tm01 N00L 66.8(3) . . ?
O00B Tm01 O005 140.8(3) 5_666 . ?
O00B Tm01 O008 86.5(3) 5_666 . ?
O00B Tm01 O009 90.0(3) 5_666 . ?
O00B Tm01 O00H 77.5(3) 5_666 . ?
O00B Tm01 N00K 77.2(3) 5_666 . ?
O00B Tm01 N00L 78.2(3) 5_666 . ?
O00H Tm01 N00K 80.4(3) . . ?
O00H Tm01 N00L 76.5(3) . . ?
O00J Tm01 O005 61.8(3) . . ?
O00J Tm01 O008 120.6(3) . . ?
O00J Tm01 O009 84.7(3) . . ?
O00J Tm01 O00B 145.5(3) . 5_666 ?
O00J Tm01 O00H 86.4(3) . . ?
O00J Tm01 N00K 130.3(3) . . ?
O00J Tm01 N00L 68.3(3) . . ?
N00K Tm01 N00L 149.3(3) . . ?
O006 Tm02 Al03 116.33(19) 2_656 2_656 ?
O006 Tm02 O00A 131.4(3) 2_656 . ?
O006 Tm02 O00C 79.6(3) 2_656 . ?
O006 Tm02 O00I 140.9(3) 2_656 2_656 ?
O006 Tm02 N00N 130.8(3) 2_656 . ?
O006 Tm02 N00R 67.5(3) 2_656 2_656 ?
O00A Tm02 Al03 33.5(2) . 2_656 ?
O00A Tm02 N00N 68.5(3) . . ?
O00A Tm02 N00R 125.5(3) . 2_656 ?
O00C Tm02 Al03 157.8(2) . 2_656 ?
O00C Tm02 O00A 144.3(3) . . ?
O00C Tm02 O00I 86.6(3) . 2_656 ?
O00C Tm02 N00N 77.4(3) . . ?
O00C Tm02 N00R 78.7(4) . 2_656 ?
O00F Tm02 Al03 118.9(2) . 2_656 ?
O00F Tm02 O006 64.7(3) . 2_656 ?
O00F Tm02 O00A 96.1(3) . . ?
O00F Tm02 O00C 81.2(3) . . ?
O00F Tm02 O00I 148.7(3) . 2_656 ?
O00F Tm02 N00N 69.2(3) . . ?
O00F Tm02 N00R 130.5(3) . 2_656 ?
O00G Tm02 Al03 32.1(2) 2_656 2_656 ?
O00G Tm02 O006 87.1(3) 2_656 2_656 ?
O00G Tm02 O00A 63.5(3) 2_656 . ?
O00G Tm02 O00C 147.2(3) 2_656 . ?
O00G Tm02 O00F 119.7(3) 2_656 . ?
O00G Tm02 O00I 85.1(3) 2_656 2_656 ?
O00G Tm02 N00N 131.8(3) 2_656 . ?
O00G Tm02 N00R 68.6(4) 2_656 2_656 ?
O00I Tm02 Al03 71.2(2) 2_656 2_656 ?
O00I Tm02 O00A 77.4(3) 2_656 . ?
O00I Tm02 N00N 80.1(3) 2_656 . ?
O00I Tm02 N00R 74.0(3) 2_656 2_656 ?
N00N Tm02 Al03 100.0(2) . 2_656 ?
N00N Tm02 N00R 145.5(4) . 2_656 ?
N00R Tm02 Al03 92.9(3) 2_656 2_656 ?
O008 Al03 Tm02 133.4(3) . 2_656 ?
O008 Al03 O00A 175.8(4) . 2_656 ?
O008 Al03 O00D 90.6(4) . . ?
O008 Al03 O00M 94.3(4) . . ?
O009 Al03 Tm02 111.2(3) . 2_656 ?
O009 Al03 O008 81.5(4) . . ?
O009 Al03 O00A 97.6(4) . 2_656 ?
O009 Al03 O00D 168.6(4) . . ?
O009 Al03 O00M 86.6(4) . . ?
O00A Al03 Tm02 43.1(3) 2_656 2_656 ?
O00A Al03 O00D 90.9(4) 2_656 . ?
O00A Al03 O00M 89.7(4) 2_656 . ?
O00D Al03 Tm02 80.1(3) . 2_656 ?
O00G Al03 Tm02 39.6(3) . 2_656 ?
O00G Al03 O008 96.1(4) . . ?
O00G Al03 O009 97.0(4) . . ?
O00G Al03 O00A 79.9(4) . 2_656 ?
O00G Al03 O00D 91.9(4) . . ?
O00G Al03 O00M 169.4(4) . . ?
O00M Al03 Tm02 129.8(3) . 2_656 ?
O00M Al03 O00D 85.9(4) . . ?
O005 Al04 O007 93.4(4) . . ?
O005 Al04 O00E 91.6(4) . . ?
O006 Al04 O005 98.1(4) 2_656 . ?
O006 Al04 O007 88.7(4) 2_656 . ?
O006 Al04 O00E 165.8(4) 2_656 . ?
O00E Al04 O007 80.3(4) . . ?
O00F Al04 O005 173.7(4) . . ?
O00F Al04 O006 81.9(4) . 2_656 ?
O00F Al04 O007 92.9(4) . . ?
O00F Al04 O00E 89.6(4) . . ?
O00J Al04 O005 77.9(4) . . ?
O00J Al04 O006 97.8(4) . 2_656 ?
O00J Al04 O007 169.7(4) . . ?
O00J Al04 O00E 94.4(4) . . ?
O00J Al04 O00F 95.9(4) . . ?
Al04 O005 Tm01 103.8(3) . . ?
C00O O005 Tm01 120.1(6) . . ?
C00O O005 Al04 121.8(7) . . ?
Al04 O006 Tm02 104.1(4) 2_656 2_656 ?
C010 O006 Tm02 123.8(7) . 2_656 ?
C010 O006 Al04 123.5(7) . 2_656 ?
C00Y O007 Al04 131.2(8) . . ?
Al03 O008 Tm01 106.9(4) . . ?
C017 O008 Tm01 123.9(7) . . ?
C017 O008 Al03 128.7(7) . . ?
Al03 O009 Tm01 107.8(4) . . ?
C00Q O009 Tm01 126.7(7) . . ?
C00Q O009 Al03 122.5(8) . . ?
Al03 O00A Tm02 103.4(4) 2_656 . ?
C00V O00A Tm02 119.6(8) . . ?
C00V O00A Al03 123.9(8) . 2_656 ?
C00S O00B Tm01 168.8(10) . 5_666 ?
C00Y O00C Tm02 128.5(8) . . ?
C00T O00D Al03 130.9(8) . . ?
C00W O00E Al04 130.7(8) . . ?
Al04 O00F Tm02 105.8(4) . . ?
C01A O00F Tm02 121.4(8) . . ?
C01A O00F Al04 128.6(9) . . ?
Al03 O00G Tm02 108.3(4) . 2_656 ?
C011 O00G Tm02 119.2(8) . 2_656 ?
C011 O00G Al03 131.5(9) . . ?
C00W O00H Tm01 125.6(7) . . ?
C00T O00I Tm02 127.6(8) . 2_656 ?
Al04 O00J Tm01 109.4(4) . . ?
C018 O00J Tm01 120.5(7) . . ?
C018 O00J Al04 129.0(7) . . ?
C00P N00K Tm01 114.8(7) . . ?
C00P N00K C00U 111.3(9) . . ?
C00U N00K Tm01 106.0(6) . . ?
C00X N00K Tm01 105.1(7) . . ?
C00X N00K C00P 109.1(9) . . ?
C00X N00K C00U 110.4(10) . . ?
C00Z N00L Tm01 103.0(7) . . ?
C00Z N00L C015 109.2(10) . . ?
C00Z N00L C016 112.7(10) . . ?
C015 N00L Tm01 117.7(8) . . ?
C015 N00L C016 108.3(11) . . ?
C016 N00L Tm01 106.0(7) . . ?
C00S O00M Al03 132.2(11) . . ?
C019 N00N Tm02 106.6(7) . . ?
C019 N00N C01D 107.3(13) . . ?
C01B N00N Tm02 113.8(10) . . ?
C01B N00N C019 109.1(11) . . ?
C01B N00N C01D 112.1(13) . . ?
C01D N00N Tm02 107.6(8) . . ?
O005 C00O H00A 110.7 . . ?
O005 C00O H00B 110.7 . . ?
O005 C00O C00U 105.4(9) . . ?
H00A C00O H00B 108.8 . . ?
C00U C00O H00A 110.7 . . ?
C00U C00O H00B 110.7 . . ?
N00K C00P H00C 109.5 . . ?
N00K C00P H00D 109.5 . . ?
N00K C00P H00E 109.5 . . ?
H00C C00P H00D 109.5 . . ?
H00C C00P H00E 109.5 . . ?
H00D C00P H00E 109.5 . . ?
O009 C00Q H00F 109.9 . . ?
O009 C00Q H00G 109.9 . . ?
O009 C00Q C00Z 108.9(10) . . ?
H00F C00Q H00G 108.3 . . ?
C00Z C00Q H00F 109.9 . . ?
C00Z C00Q H00G 109.9 . . ?
C012 N00R Tm02 104.5(8) . 2_656 ?
C013 N00R Tm02 118.5(10) . 2_656 ?
C013 N00R C012 110.5(12) . . ?
C014 N00R Tm02 103.5(8) . 2_656 ?
C014 N00R C012 112.6(12) . . ?
C014 N00R C013 107.2(12) . . ?
O00B C00S H00S 114.8 . . ?
O00M C00S O00B 130.5(16) . . ?
O00M C00S H00S 114.8 . . ?
O00D C00T O00I 129.0(11) . . ?
O00D C00T H00T 115.5 . . ?
O00I C00T H00T 115.5 . . ?
N00K C00U C00O 111.9(10) . . ?
N00K C00U H00H 109.2 . . ?
N00K C00U H00I 109.2 . . ?
C00O C00U H00H 109.2 . . ?
C00O C00U H00I 109.2 . . ?
H00H C00U H00I 107.9 . . ?
O00A C00V H00J 108.8 . . ?
O00A C00V H00K 108.8 . . ?
H00J C00V H00K 107.7 . . ?
C01D C00V O00A 113.6(12) . . ?
C01D C00V H00J 108.8 . . ?
C01D C00V H00K 108.8 . . ?
O00E C00W O00H 131.9(11) . . ?
O00E C00W H00W 114.1 . . ?
O00H C00W H00W 114.1 . . ?
N00K C00X H00L 108.9 . . ?
N00K C00X H00M 108.9 . . ?
N00K C00X C017 113.2(10) . . ?
H00L C00X H00M 107.8 . . ?
C017 C00X H00L 108.9 . . ?
C017 C00X H00M 108.9 . . ?
O007 C00Y O00C 128.0(12) . . ?
O007 C00Y H00Y 116.0 . . ?
O00C C00Y H00Y 116.0 . . ?
N00L C00Z C00Q 112.8(10) . . ?
N00L C00Z H00N 109.0 . . ?
N00L C00Z H00O 109.0 . . ?
C00Q C00Z H00N 109.0 . . ?
C00Q C00Z H00O 109.0 . . ?
H00N C00Z H00O 107.8 . . ?
O006 C010 H01A 109.1 . . ?
O006 C010 H01B 109.1 . . ?
O006 C010 C014 112.5(10) . . ?
H01A C010 H01B 107.8 . . ?
C014 C010 H01A 109.1 . . ?
C014 C010 H01B 109.1 . . ?
O00G C011 H01C 109.9 . . ?
O00G C011 H01D 109.9 . . ?
O00G C011 C012 109.0(12) . . ?
H01C C011 H01D 108.3 . . ?
C012 C011 H01C 109.9 . . ?
C012 C011 H01D 109.9 . . ?
N00R C012 C011 115.1(11) . . ?
N00R C012 H01E 108.5 . . ?
N00R C012 H01F 108.5 . . ?
C011 C012 H01E 108.5 . . ?
C011 C012 H01F 108.5 . . ?
H01E C012 H01F 107.5 . . ?
N00R C013 H01G 109.5 . . ?
N00R C013 H01H 109.5 . . ?
N00R C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
N00R C014 C010 113.1(12) . . ?
N00R C014 H01J 109.0 . . ?
N00R C014 H01K 109.0 . . ?
C010 C014 H01J 109.0 . . ?
C010 C014 H01K 109.0 . . ?
H01J C014 H01K 107.8 . . ?
N00L C015 H01L 109.5 . . ?
N00L C015 H01M 109.5 . . ?
N00L C015 H01N 109.5 . . ?
H01L C015 H01M 109.5 . . ?
H01L C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?
N00L C016 H01O 108.9 . . ?
N00L C016 H01P 108.9 . . ?
H01O C016 H01P 107.7 . . ?
C018 C016 N00L 113.2(10) . . ?
C018 C016 H01O 108.9 . . ?
C018 C016 H01P 108.9 . . ?
O008 C017 C00X 109.5(10) . . ?
O008 C017 H01Q 109.8 . . ?
O008 C017 H01R 109.8 . . ?
C00X C017 H01Q 109.8 . . ?
C00X C017 H01R 109.8 . . ?
H01Q C017 H01R 108.2 . . ?
O00J C018 C016 107.5(11) . . ?
O00J C018 H01S 110.2 . . ?
O00J C018 H01T 110.2 . . ?
C016 C018 H01S 110.2 . . ?
C016 C018 H01T 110.2 . . ?
H01S C018 H01T 108.5 . . ?
N00N C019 H01U 109.4 . . ?
N00N C019 H01V 109.4 . . ?
N00N C019 C01A 111.0(11) . . ?
H01U C019 H01V 108.0 . . ?
C01A C019 H01U 109.4 . . ?
C01A C019 H01V 109.4 . . ?
O00F C01A C019 110.9(12) . . ?
O00F C01A H01W 109.5 . . ?
O00F C01A H01X 109.5 . . ?
C019 C01A H01W 109.5 . . ?
C019 C01A H01X 109.5 . . ?
H01W C01A H01X 108.0 . . ?
N00N C01B H01Y 109.5 . . ?
N00N C01B H 109.5 . . ?
N00N C01B HA 109.5 . . ?
H01Y C01B H 109.5 . . ?
H01Y C01B HA 109.5 . . ?
H C01B HA 109.5 . . ?
N00N C01D H01Z 109.0 . . ?
N00N C01D HB 109.0 . . ?
C00V C01D N00N 112.8(15) . . ?
C00V C01D H01Z 109.0 . . ?
C00V C01D HB 109.0 . . ?
H01Z C01D HB 107.8 . . ?
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
Tm01 O005 2.334(8) . ?
Tm01 O008 2.316(8) . ?
Tm01 O009 2.295(9) . ?
Tm01 O00B 2.277(8) 5_666 ?
Tm01 O00H 2.342(9) . ?
Tm01 O00J 2.219(8) . ?
Tm01 N00K 2.628(9) . ?
Tm01 N00L 2.693(10) . ?
Tm02 Al03 3.310(3) 2_656 ?
Tm02 O006 2.305(7) 2_656 ?
Tm02 O00A 2.326(8) . ?
Tm02 O00C 2.317(9) . ?
Tm02 O00F 2.268(8) . ?
Tm02 O00G 2.221(9) 2_656 ?
Tm02 O00I 2.325(9) 2_656 ?
Tm02 N00N 2.622(11) . ?
Tm02 N00R 2.696(12) 2_656 ?
Al03 O008 1.865(9) . ?
Al03 O009 1.863(9) . ?
Al03 O00A 1.876(9) 2_656 ?
Al03 O00D 1.991(9) . ?
Al03 O00G 1.853(9) . ?
Al03 O00M 1.941(9) . ?
Al04 O005 1.875(8) . ?
Al04 O006 1.872(8) 2_656 ?
Al04 O007 1.983(9) . ?
Al04 O00E 1.972(9) . ?
Al04 O00F 1.863(9) . ?
Al04 O00J 1.847(9) . ?
O005 C00O 1.459(13) . ?
O006 C010 1.402(15) . ?
O007 C00Y 1.246(15) . ?
O008 C017 1.414(14) . ?
O009 C00Q 1.404(15) . ?
O00A C00V 1.418(15) . ?
O00B C00S 1.231(17) . ?
O00C C00Y 1.265(15) . ?
O00D C00T 1.240(15) . ?
O00E C00W 1.225(13) . ?
O00F C01A 1.422(17) . ?
O00G C011 1.381(16) . ?
O00H C00W 1.237(13) . ?
O00I C00T 1.248(16) . ?
O00J C018 1.428(15) . ?
N00K C00P 1.478(14) . ?
N00K C00U 1.481(14) . ?
N00K C00X 1.471(14) . ?
N00L C00Z 1.454(16) . ?
N00L C015 1.486(17) . ?
N00L C016 1.521(17) . ?
O00M C00S 1.192(17) . ?
N00N C019 1.464(19) . ?
N00N C01B 1.461(18) . ?
N00N C01D 1.54(2) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00O C00U 1.503(16) . ?
C00P H00C 0.9800 . ?
C00P H00D 0.9800 . ?
C00P H00E 0.9800 . ?
C00Q H00F 0.9900 . ?
C00Q H00G 0.9900 . ?
C00Q C00Z 1.520(18) . ?
N00R C012 1.487(19) . ?
N00R C013 1.465(17) . ?
N00R C014 1.439(18) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00H 0.9900 . ?
C00U H00I 0.9900 . ?
C00V H00J 0.9900 . ?
C00V H00K 0.9900 . ?
C00V C01D 1.40(2) . ?
C00W H00W 0.9500 . ?
C00X H00L 0.9900 . ?
C00X H00M 0.9900 . ?
C00X C017 1.511(18) . ?
C00Y H00Y 0.9500 . ?
C00Z H00N 0.9900 . ?
C00Z H00O 0.9900 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C014 1.49(2) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C012 1.50(2) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9900 . ?
C014 H01K 0.9900 . ?
C015 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C016 H01O 0.9900 . ?
C016 H01P 0.9900 . ?
C016 C018 1.51(2) . ?
C017 H01Q 0.9900 . ?
C017 H01R 0.9900 . ?
C018 H01S 0.9900 . ?
C018 H01T 0.9900 . ?
C019 H01U 0.9900 . ?
C019 H01V 0.9900 . ?
C019 C01A 1.49(2) . ?
C01A H01W 0.9900 . ?
C01A H01X 0.9900 . ?
C01B H01Y 0.9800 . ?
C01B H 0.9800 . ?
C01B HA 0.9800 . ?
C01D H01Z 0.9900 . ?
C01D HB 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tm01 O005 C00O C00U 45.4(11) . . . . ?
Tm01 O008 C017 C00X 24.9(13) . . . . ?
Tm01 O009 C00Q C00Z -18.7(14) . . . . ?
Tm01 O00B C00S O00M -180(100) 5_666 . . . ?
Tm01 O00H C00W O00E -3(2) . . . . ?
Tm01 O00J C018 C016 57.5(13) . . . . ?
Tm01 N00K C00U C00O 44.8(11) . . . . ?
Tm01 N00K C00X C017 46.0(11) . . . . ?
Tm01 N00L C00Z C00Q -49.5(10) . . . . ?
Tm01 N00L C016 C018 22.8(13) . . . . ?
Tm02 Al03 O008 Tm01 108.2(3) 2_656 . . . ?
Tm02 Al03 O008 C017 -79.4(10) 2_656 . . . ?
Tm02 Al03 O009 Tm01 -130.3(3) 2_656 . . . ?
Tm02 Al03 O009 C00Q 67.9(9) 2_656 . . . ?
Tm02 Al03 O00G C011 -168.5(15) 2_656 . . . ?
Tm02 O006 C010 C014 18.4(16) 2_656 . . . ?
Tm02 O00A C00V C01D -42.1(17) . . . . ?
Tm02 O00C C00Y O007 3(2) . . . . ?
Tm02 O00F C01A C019 -36.8(16) . . . . ?
Tm02 O00G C011 C012 -56.7(15) 2_656 . . . ?
Tm02 O00I C00T O00D 3(2) 2_656 . . . ?
Tm02 N00N C019 C01A -41.0(13) . . . . ?
Tm02 N00N C01D C00V -31.8(17) . . . . ?
Tm02 N00R C012 C011 -20.1(14) 2_656 . . . ?
Tm02 N00R C014 C010 46.7(13) 2_656 . . . ?
Al03 O008 C017 C00X -146.3(8) . . . . ?
Al03 O009 C00Q C00Z 139.4(8) . . . . ?
Al03 O00A C00V C01D -176.8(12) 2_656 . . . ?
Al03 O00D C00T O00I 9(2) . . . . ?
Al03 O00G C011 C012 110.7(12) . . . . ?
Al03 O00M C00S O00B -179.8(12) . . . . ?
Al04 O005 C00O C00U 178.7(7) . . . . ?
Al04 O006 C010 C014 -124.3(11) 2_656 . . . ?
Al04 O007 C00Y O00C -6(2) . . . . ?
Al04 O00E C00W O00H -7(2) . . . . ?
Al04 O00F C01A C019 117.1(11) . . . . ?
Al04 O00J C018 C016 -108.8(11) . . . . ?
O005 Al04 O00J Tm01 22.5(4) . . . . ?
O005 Al04 O00J C018 -170.0(11) . . . . ?
O005 C00O C00U N00K -59.5(12) . . . . ?
O006 Al04 O005 Tm01 -117.0(4) 2_656 . . . ?
O006 Al04 O005 C00O 103.5(8) 2_656 . . . ?
O006 Al04 O00F Tm02 -15.6(4) 2_656 . . . ?
O006 Al04 O00F C01A -172.6(11) 2_656 . . . ?
O006 Al04 O00J Tm01 119.2(4) 2_656 . . . ?
O006 Al04 O00J C018 -73.4(11) 2_656 . . . ?
O006 C010 C014 N00R -46.9(17) . . . . ?
O007 Al04 O005 Tm01 153.9(4) . . . . ?
O007 Al04 O005 C00O 14.3(8) . . . . ?
O007 Al04 O00F Tm02 72.7(4) . . . . ?
O007 Al04 O00F C01A -84.3(11) . . . . ?
O007 Al04 O00J Tm01 -10(3) . . . . ?
O007 Al04 O00J C018 158(2) . . . . ?
O008 Al03 O009 Tm01 3.1(4) . . . . ?
O008 Al03 O009 C00Q -158.7(10) . . . . ?
O008 Al03 O00G Tm02 162.7(4) . . . 2_656 ?
O008 Al03 O00G C011 -5.8(13) . . . . ?
O009 Al03 O008 Tm01 -3.0(4) . . . . ?
O009 Al03 O008 C017 169.3(10) . . . . ?
O009 Al03 O00G Tm02 -115.1(4) . . . 2_656 ?
O009 Al03 O00G C011 76.4(13) . . . . ?
O009 C00Q C00Z N00L 48.4(13) . . . . ?
O00A Al03 O009 Tm01 -172.8(4) 2_656 . . . ?
O00A Al03 O009 C00Q 25.5(10) 2_656 . . . ?
O00A Al03 O00G Tm02 -18.6(4) 2_656 . . 2_656 ?
O00A Al03 O00G C011 172.9(13) 2_656 . . . ?
O00A C00V C01D N00N 49(2) . . . . ?
O00D Al03 O008 Tm01 -174.9(4) . . . . ?
O00D Al03 O008 C017 -2.5(10) . . . . ?
O00D Al03 O009 Tm01 49(2) . . . . ?
O00D Al03 O009 C00Q -113(2) . . . . ?
O00D Al03 O00G Tm02 71.9(4) . . . 2_656 ?
O00D Al03 O00G C011 -96.6(13) . . . . ?
O00E Al04 O005 Tm01 73.5(4) . . . . ?
O00E Al04 O005 C00O -66.1(8) . . . . ?
O00E Al04 O00F Tm02 153.0(4) . . . . ?
O00E Al04 O00F C01A -4.0(11) . . . . ?
O00E Al04 O00J Tm01 -68.2(4) . . . . ?
O00E Al04 O00J C018 99.3(11) . . . . ?
O00F Al04 O00J Tm01 -158.3(4) . . . . ?
O00F Al04 O00J C018 9.2(11) . . . . ?
O00G Al03 O008 Tm01 93.1(4) . . . . ?
O00G Al03 O008 C017 -94.5(9) . . . . ?
O00G Al03 O009 Tm01 -92.1(4) . . . . ?
O00G Al03 O009 C00Q 106.1(9) . . . . ?
O00G C011 C012 N00R 47.9(18) . . . . ?
O00J Al04 O005 Tm01 -20.7(4) . . . . ?
O00J Al04 O005 C00O -160.3(8) . . . . ?
O00J Al04 O00F Tm02 -112.6(4) . . . . ?
O00J Al04 O00F C01A 90.4(11) . . . . ?
N00K C00X C017 O008 -48.8(14) . . . . ?
N00L C016 C018 O00J -48.8(15) . . . . ?
O00M Al03 O008 Tm01 -88.9(4) . . . . ?
O00M Al03 O008 C017 83.4(10) . . . . ?
O00M Al03 O009 Tm01 98.0(4) . . . . ?
O00M Al03 O009 C00Q -63.8(9) . . . . ?
O00M Al03 O00G Tm02 -6(3) . . . 2_656 ?
O00M Al03 O00G C011 -175(2) . . . . ?
N00N C019 C01A O00F 52.2(17) . . . . ?
C00P N00K C00U C00O -80.6(12) . . . . ?
C00P N00K C00X C017 169.5(10) . . . . ?
C00U N00K C00X C017 -67.9(13) . . . . ?
C00X N00K C00U C00O 158.1(10) . . . . ?
C00Z N00L C016 C018 -89.2(13) . . . . ?
C012 N00R C014 C010 -65.6(15) . . . . ?
C013 N00R C012 C011 -148.7(13) . . . . ?
C013 N00R C014 C010 172.7(13) . . . . ?
C014 N00R C012 C011 91.6(15) . . . . ?
C015 N00L C00Z C00Q -175.3(10) . . . . ?
C015 N00L C016 C018 149.9(12) . . . . ?
C016 N00L C00Z C00Q 64.3(13) . . . . ?
C019 N00N C01D C00V -146.2(14) . . . . ?
C01B N00N C019 C01A -164.3(14) . . . . ?
C01B N00N C01D C00V 94.1(17) . . . . ?
C01D N00N C019 C01A 74.0(14) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-32.4567 2.0975 2.4499 0.4763 0.2018 1.5202
9.2414 6.6391 1.8185 -0.9584 -0.2846 0.0205
5.1920 -5.5642 -1.8830 0.5117 0.1456 -0.5719
-0.2025 1.3447 20.9596 -0.5668 0.8236 0.0204
1.2552 -1.5538 -20.9804 0.5652 -0.8212 -0.0790
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
_smtbx_masks_void_content
1 -0.389 -0.204 0.250 781.9 196.1 '4.8 NC3OH7'
2 -0.731 -0.691 0.750 781.9 196.1 '4.8 NC3OH7'
