data_xstr1128
_audit_creation_date               2024-11-12
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Knapp, C.E.' ? ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_systematic          XSTR1128
_chemical_formula_moiety           'C12 H20 Al Cl N2 O2'
_chemical_formula_sum              'C12 H20 Al Cl N2 O2'
_chemical_formula_weight           286.739
_chemical_oxdiff_formula           AlC12H20ClN2O2
_chemical_oxdiff_usercomment       'CEK SPD'
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
 47.77840 -9.55739974976
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 Al 0.21266 0.24195 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
 85.08860 1.11510002613
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
 0.58260 -11.5290002823
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             61
_space_group_name_H-M_alt          'P b c a'
_space_group_name_Hall             '-P 2ac 2ab'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 x+1/2,-y+1/2,-z
 3 -x,y+1/2,-z+1/2
 4 -x+1/2,-y,z+1/2
 5 -x,-y,-z
 6 -x-1/2,y-1/2,z
 7 x,-y-1/2,z-1/2
 8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number        61
_cell_length_a                     9.9292(1)
_cell_length_b                     12.2705(1)
_cell_length_c                     24.4057(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2973.50(5)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      28243
_cell_measurement_temperature      153
_cell_measurement_theta_max        72.3890
_cell_measurement_theta_min        4.4140
_exptl_absorpt_coefficient_mu      2.827
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.62436
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.281
_exptl_crystal_description         irregular
_exptl_crystal_F_000               1223.755
_exptl_crystal_preparation        
 'reaction of AlCl3 with the lithium salt of the ligand in toluene'
_exptl_crystal_recrystallization_method  'recrystallised from toluene'
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.04
_exptl_crystal_size_min            0.02
_diffrn_reflns_av_R_equivalents    0.0451
_diffrn_reflns_av_unetI/netI       0.0131
_diffrn_reflns_Laue_measured_fraction_full  1.0000
_diffrn_reflns_Laue_measured_fraction_max  0.9993
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         30
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              47242
_diffrn_reflns_point_group_measured_fraction_full  1.0000
_diffrn_reflns_point_group_measured_fraction_max  0.9993
_diffrn_reflns_theta_full          67.6840
_diffrn_reflns_theta_max           72.71
_diffrn_reflns_theta_min           3.62
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        153
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2031
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  1.0000
_diffrn_measured_fraction_theta_max  0.9993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -116.00 -69.00   1.00    1.00    --  -42.75 -38.00 -90.00   47
  2  ω    -64.00 -24.00   1.00    1.00    --  -42.75 -57.00 150.00   40
  3  ω    -71.00  30.00   1.00    1.00    --  -42.75  57.00-150.00  101
  4  ω    -65.00 -18.00   1.00    1.00    --  -42.75 -38.00 -90.00   47
  5  ω    -64.00 -15.00   1.00    1.00    --  -42.75 -57.00 -30.00   49
  6  ω   -115.00 -72.00   1.00    1.00    --  -42.75 -57.00 150.00   43
  7  ω    -95.00 -68.00   1.00    1.00    --  -42.75 -57.00-120.00   27
  8  ω    -77.00  -7.00   1.00    1.00    --  -42.75 125.00  16.00   70
  9  ω    -49.00 -15.00   1.00    1.00    --  -42.75 -57.00-120.00   34
 10  ω   -110.00 -15.00   1.00    1.00    --  -42.75 -57.00  60.00   95
 11  ω    -66.00 -17.00   1.00    1.00    --  -42.75 -42.00 171.22   49
 12  ω    -82.00 -10.00   1.00    1.00    --  -42.75 125.00-120.00   72
 13  ω   -116.00 -74.00   1.00    1.00    --  -42.75 -42.00 171.22   42
 14  ω    -60.00 -33.00   1.00    1.00    --  -42.75 -57.00 120.00   27
 15  ω   -114.00 -88.00   1.00    1.00    --  -42.75 -57.00 120.00   26
 16  ω      8.00  34.00   1.00    1.00    --   42.75  83.00 156.95   26
 17  ω      9.00  34.00   1.00    1.00    --   42.75  83.00-161.21   25
 18  ω      8.00  34.00   1.00    1.00    --   42.75  83.00  78.19   26
 19  ω     11.00  38.00   1.00    1.00    --   42.75  78.00 -87.71   27
 20  ω     11.00  40.00   1.00    1.00    --   42.75  79.00 -47.39   29
 21  ω     10.00  35.00   1.00    1.00    --   42.75  76.00  34.12   25
 22  ω     76.00 142.00   1.00    2.36    --  104.49  60.00 136.01   66
 23  ω     73.00  99.00   1.00    2.36    --  104.49  74.00-163.97   26
 24  ω     75.00 101.00   1.00    2.36    --  104.49  65.00 -80.58   26
 25  ω     75.00 101.00   1.00    2.36    --  104.49  61.00-120.00   26
 26  ω     75.00 103.00   1.00    2.36    --  104.49  61.00-180.00   28
 27  ω     75.00 101.00   1.00    2.36    --  104.49  63.00  32.75   26
 28  ω     80.00 139.00   1.00    2.36    --  104.49  45.00-150.00   59
 29  ω     24.00 101.00   1.00    2.36    --  104.49 -94.00 -60.00   77
 30  ω     22.00 106.00   1.00    2.36    --  104.49 -94.00  60.00   84
 31  ω     76.00 109.00   1.00    2.36    --  104.49  61.00 -30.00   33
 32  ω     23.00 102.00   1.00    2.36    --  104.49 -94.00   0.00   79
 33  ω     75.00 100.00   1.00    2.36    --  104.49  68.00  33.22   25
 34  ω    127.00 177.00   1.00    2.36    --  104.49  63.00 -43.15   50
 35  ω     75.00 170.00   1.00    2.36    --  104.49  61.00 -90.00   95
 36  ω     75.00 107.00   1.00    2.36    --  104.49  61.00   0.00   32
 37  ω     77.00 103.00   1.00    2.36    --  104.49  53.00  -6.08   26
 38  ω     75.00 102.00   1.00    2.36    --  104.49  61.00 150.00   27
 39  ω     29.00 137.00   1.00    2.36    --  104.49 -77.00  90.00  108
 40  ω     36.00 124.00   1.00    2.36    --  104.49-140.00 -57.88   88
 41  ω     76.00 102.00   1.00    2.36    --  104.49  60.00 111.53   26
 42  ω    125.00 177.00   1.00    2.36    --  104.49  61.00 150.00   52
 43  ω     75.00 101.00   1.00    2.36    --  104.49  63.00 -43.15   26
 44  ω     75.00 102.00   1.00    2.36    --  104.49  61.00 120.00   27
 45  ω     75.00 102.00   1.00    2.36    --  104.49  61.00  60.00   27
 46  ω    128.00 177.00   1.00    2.36    --  104.49  61.00 -60.00   49
 47  ω     75.00 106.00   1.00    2.36    --  104.49  62.00-112.31   31
 48  ω     75.00 175.00   1.00    2.36    --  104.49  63.00-141.36  100
 49  ω     75.00 101.00   1.00    2.36    --  104.49  61.00 -60.00   26
 50  ω    126.00 153.00   1.00    2.36    --  104.49  66.00  65.92   27
 51  ω     77.00 172.00   1.00    2.36    --  104.49  56.00  30.88   95
 52  ω     74.00 106.00   1.00    2.36    --  104.49  66.00  65.92   32
 53  ω     75.00 177.00   1.00    2.36    --  104.49  61.00  90.00  102
 54  ω     79.00 105.00   1.00    2.36    --  104.49  45.00-180.00   26
 55  ω     74.00 170.00   1.00    2.36    --  104.49  67.00   3.63   96
 56  ω    134.00 177.00   1.00    2.36    --  104.49  65.00 -80.58   43
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0217863000
_diffrn_orient_matrix_UB_12        0.0445917000
_diffrn_orient_matrix_UB_13        0.0583398000
_diffrn_orient_matrix_UB_21        0.0798075000
_diffrn_orient_matrix_UB_22        0.0968709000
_diffrn_orient_matrix_UB_23        -0.0236165000
_diffrn_orient_matrix_UB_31        -0.1312984000
_diffrn_orient_matrix_UB_32        0.0662440000
_diffrn_orient_matrix_UB_33        -0.0046985000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                12
_reflns_limit_h_min                0
_reflns_limit_k_max                15
_reflns_limit_k_min                0
_reflns_limit_l_max                30
_reflns_limit_l_min                0
_reflns_number_gt                  2769
_reflns_number_total               2956
_reflns_odcompleteness_completeness  99.97
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.49
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution      'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.2528
_refine_diff_density_min           -0.2163
_refine_diff_density_rms           0.0473
_refine_ls_d_res_high              0.8074
_refine_ls_d_res_low               12.2028
_refine_ls_goodness_of_fit_ref     1.0326
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_constraints      28
_refine_ls_number_parameters       169
_refine_ls_number_reflns           2956
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0314
_refine_ls_R_factor_gt             0.0296
_refine_ls_restrained_S_all        1.0326
_refine_ls_shift/su_max            0.0007
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0496P)²+1.2539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0824
_refine_ls_wR_factor_ref           0.0847
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8)
2.b Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C11(H11a,H11b,H11c), C10(H10a,H10b,H10c), C5(H5a,H5b,
 H5c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c)
;
_atom_sites_solution_primary       iterative
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_refinement_flags_posn
 Cl1 Cl 0.56813(3) 0.70680(3) 0.392605(12) 0.02768(11) Uani 1.000000 .
 Al1 Al 0.44005(4) 0.57449(3) 0.358967(14) 0.01858(12) Uani 1.000000 .
 O1 O 0.29623(9) 0.53178(7) 0.39724(3) 0.0236(2) Uani 1.000000 .
 O2 O 0.48687(10) 0.51961(8) 0.29387(3) 0.0254(2) Uani 1.000000 .
 N2 N 0.31706(11) 0.68169(8) 0.32361(4) 0.0215(2) Uani 1.000000 .
 N1 N 0.55358(11) 0.46141(9) 0.39523(4) 0.0228(2) Uani 1.000000 .
 C1 C 0.28576(13) 0.47013(10) 0.44114(5) 0.0230(3) Uani 1.000000 .
 C7 C 0.45673(13) 0.55015(11) 0.24375(5) 0.0233(3) Uani 1.000000 .
 C9 C 0.29707(13) 0.69453(10) 0.27136(5) 0.0225(3) Uani 1.000000 .
 C2 C 0.38796(14) 0.41052(11) 0.46198(5) 0.0245(3) Uani 1.000000 .
 H2 H 0.37186(14) 0.37079(11) 0.49473(5) 0.0295(3) Uiso 1.000000 R
 C3 C 0.51918(14) 0.40339(10) 0.43780(5) 0.0231(3) Uani 1.000000 .
 C8 C 0.36821(14) 0.63077(11) 0.23163(5) 0.0255(3) Uani 1.000000 .
 H8 H 0.35221(14) 0.64608(11) 0.19404(5) 0.0306(3) Uiso 1.000000 R
 C12 C 0.23979(16) 0.75084(11) 0.36148(5) 0.0307(3) Uani 1.000000 .
 H12a H 0.1441(2) 0.7319(6) 0.3592(3) 0.0461(5) Uiso 1.000000 GR
 H12b H 0.2719(8) 0.7392(7) 0.39900(8) 0.0461(5) Uiso 1.000000 GR
 H12c H 0.2519(9) 0.82756(12) 0.3515(3) 0.0461(5) Uiso 1.000000 GR
 C11 C 0.19783(15) 0.77681(12) 0.24971(6) 0.0311(3) Uani 1.000000 .
 H11a H 0.1120(4) 0.7689(6) 0.2691(3) 0.0467(5) Uiso 1.000000 GR
 H11b H 0.2332(5) 0.85048(12) 0.2555(4) 0.0467(5) Uiso 1.000000 GR
 H11c H 0.1837(9) 0.7645(6) 0.21044(11) 0.0467(5) Uiso 1.000000 GR
 C10 C 0.52935(16) 0.48811(13) 0.19980(6) 0.0311(3) Uani 1.000000 .
 H10a H 0.62643(18) 0.5010(8) 0.2030(3) 0.0467(5) Uiso 1.000000 GR
 H10b H 0.5109(9) 0.41008(15) 0.2039(3) 0.0467(5) Uiso 1.000000 GR
 H10c H 0.4982(9) 0.5127(7) 0.16377(6) 0.0467(5) Uiso 1.000000 GR
 C5 C 0.61494(16) 0.32323(13) 0.46354(6) 0.0349(3) Uani 1.000000 .
 H5a H 0.6321(9) 0.2633(5) 0.4379(2) 0.0523(5) Uiso 1.000000 GR
 H5b H 0.6999(5) 0.3600(3) 0.4722(4) 0.0523(5) Uiso 1.000000 GR
 H5c H 0.5751(5) 0.2942(7) 0.4972(3) 0.0523(5) Uiso 1.000000 GR
 C4 C 0.14717(15) 0.46853(13) 0.46531(6) 0.0352(3) Uani 1.000000 .
 H4a H 0.1162(5) 0.54347(14) 0.4712(5) 0.0527(5) Uiso 1.000000 GR
 H4b H 0.0855(3) 0.4313(9) 0.4402(2) 0.0527(5) Uiso 1.000000 GR
 H4c H 0.1490(3) 0.4298(9) 0.5004(2) 0.0527(5) Uiso 1.000000 GR
 C6 C 0.69175(15) 0.44938(14) 0.37419(6) 0.0378(4) Uani 1.000000 .
 H6a H 0.7013(4) 0.4911(9) 0.3402(3) 0.0568(5) Uiso 1.000000 GR
 H6b H 0.75579(17) 0.4768(9) 0.4015(2) 0.0568(5) Uiso 1.000000 GR
 H6c H 0.7102(5) 0.37225(19) 0.3670(5) 0.0568(5) Uiso 1.000000 GR


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
 Cl1 Al1 2.2197(5) . ?
 Al1 O1 1.7850(9) . ?
 Al1 O2 1.7872(9) . ?
 Al1 N2 1.9915(11) . ?
 Al1 N1 1.9949(12) . ?
 O1 C1 1.3158(15) . ?
 O2 C7 1.3137(16) . ?
 N2 C9 1.3000(16) . ?
 N2 C12 1.4707(16) . ?
 N1 C3 1.3047(17) . ?
 N1 C6 1.4724(17) . ?
 C1 C2 1.3503(19) . ?
 C1 C4 1.4973(19) . ?
 C7 C8 1.356(2) . ?
 C7 C10 1.5000(18) . ?
 C9 C8 1.4322(18) . ?
 C9 C11 1.5066(18) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.4330(19) . ?
 C3 C5 1.5055(18) . ?
 C8 H8 0.9500 . ?
 C12 H12a 0.9800 . ?
 C12 H12b 0.9800 . ?
 C12 H12c 0.9800 . ?
 C11 H11a 0.9800 . ?
 C11 H11b 0.9800 . ?
 C11 H11c 0.9800 . ?
 C10 H10a 0.9800 . ?
 C10 H10b 0.9800 . ?
 C10 H10c 0.9800 . ?
 C5 H5a 0.9800 . ?
 C5 H5b 0.9800 . ?
 C5 H5c 0.9800 . ?
 C4 H4a 0.9800 . ?
 C4 H4b 0.9800 . ?
 C4 H4c 0.9800 . ?
 C6 H6a 0.9800 . ?
 C6 H6b 0.9800 . ?
 C6 H6c 0.9800 . ?

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
 O1 Al1 Cl1 118.66(3) . . ?
 O2 Al1 Cl1 117.09(4) . . ?
 O2 Al1 O1 124.24(5) . . ?
 N2 Al1 Cl1 91.63(3) . . ?
 N2 Al1 O1 85.99(4) . . ?
 N2 Al1 O2 91.33(4) . . ?
 N1 Al1 Cl1 91.20(4) . . ?
 N1 Al1 O1 90.90(4) . . ?
 N1 Al1 O2 89.16(5) . . ?
 N1 Al1 N2 176.54(5) . . ?
 C1 O1 Al1 131.16(8) . . ?
 C7 O2 Al1 131.37(9) . . ?
 C9 N2 Al1 126.77(9) . . ?
 C12 N2 Al1 115.38(8) . . ?
 C12 N2 C9 117.83(11) . . ?
 C3 N1 Al1 125.79(9) . . ?
 C6 N1 Al1 116.20(9) . . ?
 C6 N1 C3 117.84(11) . . ?
 C2 C1 O1 123.97(12) . . ?
 C4 C1 O1 113.64(12) . . ?
 C4 C1 C2 122.36(12) . . ?
 C8 C7 O2 123.97(12) . . ?
 C10 C7 O2 114.30(12) . . ?
 C10 C7 C8 121.73(12) . . ?
 C8 C9 N2 121.50(12) . . ?
 C11 C9 N2 121.68(12) . . ?
 C11 C9 C8 116.82(11) . . ?
 H2 C2 C1 117.93(7) . . ?
 C3 C2 C1 124.15(12) . . ?
 C3 C2 H2 117.93(7) . . ?
 C2 C3 N1 122.18(12) . . ?
 C5 C3 N1 121.56(12) . . ?
 C5 C3 C2 116.25(12) . . ?
 C9 C8 C7 124.79(12) . . ?
 H8 C8 C7 117.60(7) . . ?
 H8 C8 C9 117.60(7) . . ?
 H12a C12 N2 109.5 . . ?
 H12b C12 N2 109.5 . . ?
 H12b C12 H12a 109.5 . . ?
 H12c C12 N2 109.5 . . ?
 H12c C12 H12a 109.5 . . ?
 H12c C12 H12b 109.5 . . ?
 H11a C11 C9 109.5 . . ?
 H11b C11 C9 109.5 . . ?
 H11b C11 H11a 109.5 . . ?
 H11c C11 C9 109.5 . . ?
 H11c C11 H11a 109.5 . . ?
 H11c C11 H11b 109.5 . . ?
 H10a C10 C7 109.5 . . ?
 H10b C10 C7 109.5 . . ?
 H10b C10 H10a 109.5 . . ?
 H10c C10 C7 109.5 . . ?
 H10c C10 H10a 109.5 . . ?
 H10c C10 H10b 109.5 . . ?
 H5a C5 C3 109.5 . . ?
 H5b C5 C3 109.5 . . ?
 H5b C5 H5a 109.5 . . ?
 H5c C5 C3 109.5 . . ?
 H5c C5 H5a 109.5 . . ?
 H5c C5 H5b 109.5 . . ?
 H4a C4 C1 109.5 . . ?
 H4b C4 C1 109.5 . . ?
 H4b C4 H4a 109.5 . . ?
 H4c C4 C1 109.5 . . ?
 H4c C4 H4a 109.5 . . ?
 H4c C4 H4b 109.5 . . ?
 H6a C6 N1 109.5 . . ?
 H6b C6 N1 109.5 . . ?
 H6b C6 H6a 109.5 . . ?
 H6c C6 N1 109.5 . . ?
 H6c C6 H6a 109.5 . . ?
 H6c C6 H6b 109.5 . . ?

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
 Al1 O1 C1 C2 -11.06(12) . . . . ?
 Al1 O1 C1 C4 171.04(12) . . . . ?
 Al1 O2 C7 C8 -5.98(13) . . . . ?
 Al1 O2 C7 C10 173.86(12) . . . . ?
 Al1 N2 C9 C8 -1.60(12) . . . . ?
 Al1 N2 C9 C11 178.21(10) . . . . ?
 Al1 N1 C3 C2 3.92(12) . . . . ?
 Al1 N1 C3 C5 -177.38(11) . . . . ?
 O1 C1 C2 C3 -2.54(15) . . . . ?
 O2 C7 C8 C9 0.92(16) . . . . ?
 N2 C9 C8 C7 2.70(15) . . . . ?
 N1 C3 C2 C1 5.28(15) . . . . ?
 C1 C2 C3 C5 -173.49(14) . . . . ?
 C7 C8 C9 C11 -177.12(13) . . . . ?

loop_
  _refln_index_h
  _refln_index_k
  _refln_index_l
  _refln_F_squared_meas
  _refln_F_squared_sigma
 0 0 -2 1296.73 23.56
 0 0 2 1353.54 25.05
 0 0 2 1330.07 25.16
 0 0 3 -0.45 0.67
 0 0 -3 -0.04 0.37
 0 0 -3 0.88 0.54
 0 0 3 0.48 0.75
 0 0 3 -0.08 0.31
 0 0 -4 2189.79 38.75
 0 0 4 1967.47 40.04
 0 0 4 2009.09 36.25
 0 0 -4 2189.77 37.51
 0 0 4 1993.21 39.92
 0 0 -5 1.59 0.83
 0 0 5 -0.07 0.49
 0 0 -5 0.65 0.8
 0 0 5 1.76 1.43
 0 0 5 0.22 1.16
 0 0 6 4864.9 88.6
 0 0 6 4716.31 87.79
 0 0 6 4714.81 81.99
 0 0 7 0.24 1.43
 0 0 7 0.46 1.13
 0 0 7 0.26 1.55
 0 0 7 1.23 0.84
 0 0 -7 0.81 0.93
 0 0 -7 -0.5 0.56
 0 0 8 4715.72 80.6
 0 0 -8 4816.02 82.16
 0 0 8 4825.15 89.7
 0 0 8 4816.16 88.75
 0 0 8 4496.32 86.62
 0 0 -8 4413.87 78.7
 0 0 9 1.2 1.45
 0 0 9 0.64 1.48
 0 0 -9 0.52 0.88
 0 0 9 0.81 0.82
 0 0 -9 1.6 0.63
 0 0 10 26.25 4.45
 0 0 -10 28.51 3.48
 0 0 10 22.38 3.93
 0 0 -10 31.72 3.53
 0 0 -10 27.39 2.54
 0 0 -11 1.11 1.01
 0 0 11 0.66 2.22
 0 0 11 2.44 1.97
 0 0 -11 1.88 1.39
 0 0 -11 0.57 0.52
 0 0 12 3625.34 78.88
 0 0 -12 3729.7 70.85
 0 0 12 3470.17 77
 0 0 -12 3663.49 70.92
 0 0 -13 0.44 0.91
 0 0 13 0.41 1.43
 0 0 -13 0.58 1.2
 0 0 13 0.09 1.74
 0 0 14 1772.24 50.26
 0 0 14 1884.56 52.35
 0 0 -14 1853.33 43.99
 0 0 14 1849.15 52.79
 0 0 -14 1954.59 44.39
 0 0 -15 1.21 1.41
 0 0 15 0.68 2.16
 0 0 15 -0.3 1.74
 0 0 -15 1.55 1.21
 0 0 15 1.11 2.15
 0 0 16 9.96 3.81
 0 0 16 9.29 3.64
 0 0 -16 7.39 2.44
 0 0 16 9.63 3.95
 0 0 -16 10.49 2.8
 0 0 -17 4.64 2.05
 0 0 -17 0.33 1.68
 0 0 17 -0.81 2.02
 0 0 17 0.37 1.53
 0 0 17 -0.47 2.42
 0 0 -17 -0.7 1.14
 0 0 17 -0.88 0.83
 0 0 17 0.67 0.84
 0 0 -17 1.05 1.21
 0 0 -18 6.83 1.95
 0 0 18 10.23 2.34
 0 0 18 7.3 3.54
 0 0 18 7.47 3.5
 0 0 -18 7.29 2.58
 0 0 -18 5.88 1.82
 0 0 18 5.71 1.65
 0 0 -18 9.38 2.04
 0 0 -18 6.59 1.84
 0 0 -19 -0.47 0.86
 0 0 19 0.23 1.39
 0 0 19 1.19 2.2
 0 0 19 -1.74 2.48
 0 0 19 -0.71 1.02
 0 0 -19 0.87 1.23
 0 0 19 -0.49 1.12
 0 0 -19 0.79 0.8
 0 0 -19 1.37 1.11
 0 0 -20 1692.5 39.61
 0 0 20 1645.33 38.78
 0 0 20 1692.86 39.25
 0 0 20 1595.45 58.63
 0 0 20 1755.59 58.99
 0 0 20 1720.48 39.06
 0 0 -20 1676.77 39.27
 0 0 20 1685.1 39.26
 0 0 -20 1651.11 38.52
 0 0 21 -0.08 1.13
 0 0 21 -0.41 1.23
 0 0 -21 1.43 1.12
 0 0 21 -1.22 2.95
 0 0 21 3.94 5.28
 0 0 21 -0.92 1.18
 0 0 -21 1.56 1.21
 0 0 -21 2.1 1.91
 0 0 21 -1.62 1.69
 0 0 -21 -0.79 1.27
 0 0 22 7.8 2.55
 0 0 22 3.64 1.37
 0 0 22 7.64 2.42
 0 0 -22 6.24 2.07
 0 0 -22 5.43 2.5
 0 0 -22 3.15 1.25
 0 0 23 0.11 1.23
 0 0 23 -1.17 1.46
 0 0 23 -1.05 1.59
 0 0 -23 1.52 1.57
 0 0 -23 0.37 1.19
 0 0 -23 -1.04 1.57
 0 0 24 1028.55 28.28
 0 0 24 1143.36 30.8
 0 0 24 1057.74 29.25
 0 0 -24 1180.89 30.3
 0 0 -24 1158.64 31.18
 0 0 25 1.41 1.56
 0 0 -25 2.46 1.44
 0 0 25 1.5 1.15
 0 0 -25 -0.12 1.6
 0 0 26 107.41 7.43
 0 0 26 90.87 6.51
 0 0 -26 101.42 7.35
 0 0 -26 93.66 6.5
 0 0 27 1.85 1.65
 0 0 27 0.98 1.22
 0 0 -27 0.86 1.44
 0 0 -27 1.57 1.33
 0 0 28 1533.7 34.24
 0 0 -28 1579.57 34.73
 0 0 -28 1524.08 34.18
 0 0 29 3.81 1.35
 0 0 -29 1.71 1.16
 0 0 -29 2.03 1.08
 0 0 30 591.87 15.2
 0 0 30 628.43 15.83
 0 0 -30 612.72 15.48
 0 1 0 -0.22 0.26
 0 -1 0 0.09 0.2
 0 1 0 0.21 0.22
 0 -1 1 -0.19 0.41
 0 -1 1 -0.13 0.38
 0 1 -1 0.01 0.36
 0 1 -1 -0.13 0.27
 0 1 1 0.55 0.29
 0 -1 -1 0.14 0.34
 0 1 -2 0.51 0.39
 0 -1 2 -0.3 0.48
 0 1 -2 0.85 0.44
 0 1 -2 0.32 0.28
 0 1 2 0.49 0.37
 0 -1 2 0.06 0.39
 0 1 2 0.31 0.41
 0 -1 -2 -0.13 0.37
 0 1 3 0.82 0.58
 0 -1 3 1.04 0.68
 0 -1 3 0.24 0.4
 0 1 -3 -0.08 0.59
 0 -1 3 0.35 0.74
 0 -1 -3 0.61 0.41
 0 1 -3 0.05 0.45
 0 1 3 0.09 0.19
 0 -1 -3 0.33 0.47
 0 -1 -3 -0.16 0.48
 0 -1 4 0.05 0.54
 0 -1 4 -0.96 1.12
 0 1 4 0.16 0.39
 0 1 -4 0.58 0.58
 0 1 4 0.58 0.89
 0 -1 -4 -0.1 0.55
 0 1 -4 0.95 0.66
 0 -1 -4 0.23 0.53
 0 -1 -4 0.01 0.4
 0 1 -4 0.45 0.36
 0 -1 4 0.43 0.87
 0 -1 -4 0.64 0.64
 0 1 5 0.51 0.45
 0 -1 5 0.9 0.96
 0 -1 -5 0.44 0.54
 0 1 -5 0.43 0.71
 0 1 -5 -0.34 0.67
 0 -1 5 -1.16 1.19
 0 -1 -5 0.65 0.8
 0 1 5 0.48 1.01
 0 -1 5 0.49 1.1
 0 1 -5 0.55 0.38
 0 -1 -5 -0.22 0.59
 0 -1 6 1.51 1.62
 0 1 -6 0.29 0.27
 0 -1 -6 3.66 1.02
 0 -1 6 -0.07 1.42
 0 1 6 0.23 0.34
 0 1 -6 0.16 0.83
 0 1 6 -0.23 1.33
 0 1 -6 0.02 0.83
 0 -1 -6 0.07 0.81
 0 1 6 0.11 1.3
 0 -1 -6 0.13 0.79
 0 1 -7 0.34 0.2
 0 1 7 0.48 0.32
 0 1 7 2.51 1.68
 0 1 -7 -0.14 0.94
 0 1 7 -0.55 1.36
 0 -1 7 -0.53 1.27
 0 -1 -7 2.55 0.84
 0 -1 7 0.55 1.52
 0 -1 -7 -0.13 0.99
 0 -1 -7 0.37 0.82
 0 -1 -8 0.25 1.14
 0 1 8 0.2 1.15
 0 1 -8 0.18 0.8
 0 1 -8 0.51 0.89
 0 -1 8 2.33 1.98
 0 1 8 0.55 1.38
 0 -1 8 -0.13 1.42
 0 -1 -8 0.67 0.95
 0 -1 -8 0.35 0.74
 0 -1 -9 -0.15 0.96
 0 -1 9 1.38 2.12
 0 1 9 0.22 1.53
 0 -1 -9 -0.51 1.11
 0 1 -9 0.48 0.85
 0 1 -9 0.22 0.86
 0 -1 9 0.01 1.72
 0 1 9 0.39 1.21
 0 -1 9 0.16 0.68
 0 1 9 0.14 1.69
 0 1 -9 1 0.35
 0 -1 -9 -0.22 0.74
 0 1 -10 -0.72 0.87
 0 1 -10 0.18 0.95
 0 -1 10 0.31 0.7
 0 -1 10 -1.57 1.71
 0 -1 -10 -0.7 1.2
 0 -1 -10 0.41 0.99
 0 -1 10 0.63 1.88
 0 1 10 -0.1 2.07
 0 1 10 -0.92 1.45
 0 -1 -10 0.05 0.74
 0 1 -10 0.45 0.48
 0 -1 11 0.14 1.04
 0 1 -11 0.25 1.22
 0 -1 11 -0.52 1.73
 0 -1 -11 0.42 1.05
 0 1 11 -1.36 1.49
 0 1 -11 0.17 1.03
 0 -1 11 -1.25 1.72
 0 1 11 0.62 1.84
 0 1 12 0.22 1.11
 0 -1 12 1.23 1.08
 0 -1 12 -0.2 2.05
 0 -1 12 -2.15 2.68
 0 1 12 -1.32 2.3
 0 1 -12 -1.48 1.67
 0 -1 -12 0.31 0.73
 0 1 -12 -0.57 1.78
 0 -1 12 0.22 1.78
 0 -1 13 -0.1 0.85
 0 -1 13 1.03 2.15
 0 1 13 -2.28 1.51
 0 1 -13 -0.77 1.35
 0 -1 -13 -0.19 1.11
 0 1 13 -0.48 1.78
 0 -1 13 4.21 3.06
 0 -1 13 -1.03 1.99
 0 1 -13 0.16 1.02
 0 -1 14 0.67 2.47
 0 -1 14 -0.55 2.23
 0 1 14 -1.26 2.74
 0 -1 14 -1.51 3.04
 0 1 14 -1.06 1.98
 0 1 -14 -4.34 1.82
 0 -1 -14 0.1 0.96
 0 -1 -14 1 0.98
 0 1 -14 -2.45 1.46
 0 1 14 0.02 2.63
 0 1 -15 2.46 1.9
 0 -1 15 -0.09 1.85
 0 -1 -15 -0.41 1.22
 0 1 15 3.93 2.68
 0 -1 -15 -0.43 1.42
 0 1 15 -3.58 2.08
 0 1 -15 -0.47 0.99
 0 1 15 1.73 2.16
 0 -1 15 0.16 1.93
 0 -1 15 -0.35 1.77
 0 1 -16 0.45 1.25
 0 1 16 -1.71 1.77
 0 1 16 5.19 2.53
 0 1 16 -0.88 2.27
 0 -1 -16 0.46 1.35
 0 1 -16 2.79 1.93
 0 -1 16 2.27 2.15
 0 -1 -16 0.65 1.13
 0 -1 16 -0.44 1.73
 0 1 17 0.38 1.05
 0 1 -17 0.38 0.71
 0 -1 -17 0.02 0.81
 0 1 17 1 1.02
 0 -1 17 0.08 1.04
 0 1 17 0.99 1.49
 0 -1 17 0.86 1.8
 0 -1 -17 1.81 1.51
 0 1 -17 5.25 2.25
 0 1 17 2.77 2.78
 0 -1 17 3.39 2.86
 0 1 -17 1.22 1.95
 0 1 17 -1.55 2.72
 0 1 17 -0.39 1.25
 0 1 -17 -0.13 0.76
 0 1 17 -0.01 1.38
 0 -1 17 1.39 1.18
 0 -1 -17 -0.06 0.67
 0 -1 -17 1.6 1.18
 0 1 -18 -3.45 1.8
 0 1 18 4.41 1.84
 0 -1 18 -0.57 1.29
 0 -1 -18 0.46 1.2
 0 1 18 -0.48 0.92
 0 -1 18 1.11 3.31
 0 -1 18 -0.96 2.72
 0 1 -18 -0.02 2.03
 0 1 18 1.38 2.82
 0 -1 -18 1.78 1.61
 0 1 18 -5.41 3.13
 0 1 18 -0.22 1.01
 0 -1 -18 1.01 0.89
 0 1 -18 -0.79 1.07
 0 -1 18 1.18 1.45
 0 1 18 0.31 0.97
 0 1 -18 0.04 1.02
 0 -1 -18 -0.99 1.37
 0 -1 -18 0.51 1
 0 -1 -19 0.45 1.04
 0 1 -19 0.47 0.96
 0 1 19 -0.37 1.38
 0 -1 19 -0.15 1
 0 1 19 -0.48 0.93
 0 -1 -19 -3.78 2.08
 0 1 19 1.37 2.7
 0 -1 19 4.26 3.44
 0 -1 19 -0.08 2.57
 0 1 19 -1.48 2.15
 0 -1 -19 0.18 1.15
 0 1 19 -1.82 1.29
 0 -1 -19 1.78 1.24
 0 -1 -19 -0.79 1.18
 0 1 -19 -2.43 1.14
 0 1 -19 -4.14 1.6
 0 1 19 1.29 1.04
 0 -1 19 1.57 1.31
 0 1 -20 -2.1 1.71
 0 -1 -20 -0.7 1.07
 0 1 20 -0.4 1.41
 0 1 20 -0.65 1.54
 0 -1 20 1.1 1.11
 0 1 20 5.78 3.4
 0 -1 20 -2.41 2.42
 0 1 20 2.33 3.29
 0 1 -20 -1.98 1.49
 0 1 20 0.06 1.42
 0 -1 -20 -0.89 1.12
 0 -1 -20 -0.29 1.3
 0 1 -20 0.17 0.89
 0 -1 20 -1.32 1.7
 0 -1 -20 1.48 1.05
 0 1 -21 0.58 0.96
 0 1 21 0.34 0.97
 0 -1 -21 -1.15 1.79
 0 -1 21 -0.78 1.11
 0 1 21 0.19 1.46
 0 -1 21 -0.55 2.62
 0 1 21 0.88 1.79
 0 1 21 -0.04 1.14
 0 1 21 -1.07 1.5
 0 -1 -21 -1.01 1.27
 0 1 -21 -0.85 1.26
 0 -1 -21 2.23 1.62
 0 1 -21 1.1 1.38
 0 -1 -21 -0.62 1.06
 0 -1 21 -0.54 1.69
 0 -1 -21 0.25 1.26
 0 -1 22 1.68 1.79
 0 -1 22 0.31 1.51
 0 1 22 -1.08 1.13
 0 1 22 0.15 1.05
 0 -1 22 -1.38 1.46
 0 1 -22 -1.95 1.62
 0 1 22 -1.81 1.2
 0 -1 -22 -1.4 1.49
 0 1 -22 -1.27 1.23
 0 -1 -22 0.17 1.15
 0 -1 -22 -0.1 1.25
 0 -1 22 3.01 1.82
 0 -1 23 -0.39 1.66
 0 1 23 2.13 1.78
 0 1 23 -2.04 1.71
 0 -1 23 -1.05 1.69
 0 1 -23 -0.39 1.24
 0 -1 23 1.05 1.48
 0 1 23 1.3 1.37
 0 1 -23 -1.7 1.3
 0 -1 23 0.15 1.7
 0 -1 -23 0.95 1.58
 0 1 -23 0.34 1.15
 0 -1 -23 -0.73 1.15
 0 -1 24 -1.17 2
 0 1 24 -1.71 1.74
 0 1 24 -0.92 1.73
 0 -1 24 -1.9 1.49
 0 -1 24 -0.9 1.71
 0 1 -24 0.88 1.78
 0 1 24 0.19 1.26
 0 1 -24 2.19 1.99
 0 -1 -24 1.41 1.49
 0 1 -24 0.93 0.86
 0 1 25 -1.54 1.6
 0 -1 25 -1.5 1.7
 0 1 25 0.13 1.19
 0 1 -25 -0.06 1.49
 0 -1 25 -1.27 1.36
 0 1 -25 -1.29 0.98
 0 -1 -25 -0.62 1.25
 0 1 -25 0.92 1.19
 0 -1 26 0.2 1.65
 0 1 26 -0.51 1.53
 0 -1 26 -0.53 1.44
 0 1 -26 1.57 1.07
 0 1 -26 -0.94 1.27
 0 -1 -26 0.24 1.23
 0 -1 27 0.47 1.2
 0 1 27 -1.59 1.63
 0 1 -27 1.5 1.24
 0 -1 27 -0.63 1.03
 0 -1 -27 1.11 1.05
 0 1 -27 0.77 1.11
 0 1 -27 0.24 1.17
 0 -1 -27 -0.34 1
 0 -1 28 -0.85 1.17
 0 1 28 -1.03 1.02
 0 1 -28 -0.67 0.86
 0 -1 28 0.22 0.65
 0 -1 -28 0.33 1.08
 0 1 -28 1.47 1.24
 0 1 -28 0.47 1.12
 0 -1 -28 -1.09 1.24
 0 -1 29 0.18 0.95
 0 1 29 1.99 1.17
 0 1 -29 0.13 0.7
 0 -1 -29 0.62 0.65
 0 -1 -29 1.17 1.01
 0 1 -29 -0.35 0.73
 0 1 29 2.69 1.17
 0 -1 30 -0.48 0.47
 0 1 30 0.27 0.53
 0 1 -30 0.23 0.65
 0 -1 -30 -0.93 0.78
 0 2 0 4163.05 71.84
 0 -2 0 4206.12 72.4
 0 -2 0 4250.42 73.21
 0 2 0 4251.1 71.06
 0 2 -1 4195.67 70.08
 0 -2 -1 4307.15 70.3
 0 -2 1 4265.83 70.57
 0 -2 1 4249.56 73.1
 0 2 1 4141.63 69.48
 0 2 -1 4128.16 71.59
 0 -2 -1 4017.06 72.32
 0 -2 -2 464.78 12.38
 0 2 2 474.74 11.28
 0 2 -2 447.78 11.79
 0 -2 2 454.42 11.9
 0 2 -2 463.57 12.48
 0 2 -3 2737.96 50.56
 0 2 -3 2819.11 49.9
 0 -2 3 2904.43 52.95
 0 2 3 2784.62 50.12
 0 2 3 2872.83 48.54
 0 -2 3 2619.87 51.02
 0 -2 -3 2706.04 50.22
 0 -2 -4 2.34 1.04
 0 2 -4 2.3 0.6
 0 2 -4 0.8 0.75
 0 -2 4 2.28 1.55
 0 2 4 3.97 1.05
 0 2 4 4 1.32
 0 -2 4 0.76 1.16
 0 -2 4 7.35 1.57
 0 -2 -4 3.48 1.17
 0 2 -4 4.18 1.25
 0 -2 -4 3.79 1.46
 0 -2 -5 4207.54 74.4
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11
8 5.55 1.86
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10 46.96 4.49
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11 -11 37.84 4.02
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11 13 85.28 5.·
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11 -14 7.45 157
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2 582.01 25.96
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 -11 -3 2 42.96 4.14
 -11 -3 -2 35.73 3.93
 -11 3 3 16.48 2.49
 -11 -3 3 14.34 2.28
 11 3 3 15.23 2.45
 -11 3 3 14.79 2.54
 -11 3 -3 13.72 2.71
 -11 -3 3 12.47 2.2
 -11 -3 -3 15.22 2.69
 11 3 -3 18.11 2.72
 11 3 4 6.81 1.58
 -11 3 4 9.19 2.07
 -11 -3 4 10.25 2.01
 11 3 4 12.74 2.27
 -11 3 4 8.58 1.97
 -11 3 -4 7.62 2.09
 -11 -3 4 12.44 2.16
 -11 -3 -4 10.47 2.08
 11 3 -4 11.35 2.21
 11 3 5 11.37 2.15
 -11 3 5 13.13 2.41
 -11 -3 5 11.52 2.18
 11 3 -5 11.77 2.32
 11 3 5 8.57 1.88
 -11 3 5 7.92 1.68
 -11 3 -5 10.86 2.4
 -11 -3 5 9.49 1.77
 -11 -3 -5 14.82 2.55
 11 3 -5 10.25 1.99
 11 3 6 44.64 4.1
 -11 3 6 47.14 4.46
 -11 -3 6 49.67 4.3
 11 3 -6 46.49 4.33
 11 3 6 51.22 4.64
 -11 3 -6 46.54 4.35
 -11 -3 -6 50.34 4.32
 11 3 -6 41.86 3.84
 11 3 7 -0.3 0.93
 -11 3 7 0.68 1.29
 -11 -3 7 -0.95 0.78
 11 3 -7 -1.13 1.2
 11 3 7 0.53 1.19
 -11 3 -7 -0.45 0.87
 -11 -3 -7 -0.41 0.77
 11 3 -7 0.98 0.94
 11 3 8 141.9 7.56
 -11 3 8 137.99 7.39
 -11 -3 8 142.28 7.21
 11 3 -8 159.01 7.73
 11 3 -8 143.78 7.49
 11 3 8 146.75 7.85
 -11 3 -8 143.95 7.3
 -11 -3 -8 143.14 7.07
 11 3 9 1.02 0.96
 -11 3 9 1.29 0.79
 -11 -3 9 1.85 1.02
 11 3 -9 4.1 1.23
 11 3 -9 2.32 1.1
 11 3 9 1.39 0.83
 -11 3 -9 1.11 0.67
 -11 -3 -9 4.54 1.26
 11 3 10 4.83 1.33
 -11 3 10 3.68 1.25
 -11 -3 10 6.81 1.44
 11 3 -10 6.97 1.48
 11 3 -10 5.21 1.29
 11 3 10 3.68 1.22
 -11 3 -10 4.14 1.16
 -11 -3 -10 5.3 1.3
 11 3 11 6 1.43
 -11 3 11 2.85 0.99
 -11 -3 11 6.75 1.45
 11 3 -11 6.07 1.44
 11 3 11 3.71 1.21
 -11 3 12 21.89 2.39
 -11 -3 12 25.16 2.47
 11 3 -12 24.67 2.41
 11 4 0 -0.24 0.68
 -11 4 0 1.09 1.14
 -11 -4 0 2.48 1.43
 11 4 0 1.52 1.32
 -11 4 1 169.34 7.8
 11 4 -1 170.7 7.92
 11 4 1 199.41 8.87
 11 4 -1 202.56 9.31
 11 4 1 207.84 9.54
 -11 4 1 203.98 9.53
 -11 4 -1 205.74 9.8
 -11 -4 1 201.46 9.02
 -11 -4 -1 205.24 9.31
 -11 4 2 177.92 8.17
 11 4 2 200.85 8.98
 11 4 -2 211.24 9.39
 -11 4 2 188.42 9.03
 -11 4 -2 180.44 9.23
 -11 -4 2 184.75 8.57
 -11 -4 -2 191.47 9.02
 11 4 3 89.68 5.65
 -11 4 3 105.05 6.25
 -11 -4 3 93.87 5.53
 11 4 -3 103.42 6.56
 11 4 3 103.98 6.4
 11 4 -3 105.38 6.39
 -11 4 3 98.46 6.18
 -11 4 -3 111.77 6.98
 -11 -4 3 102.93 5.97
 -11 -4 -3 102.84 6.41
 11 4 4 -0.42 0.76
 -11 4 4 2.18 1.28
 -11 -4 4 4.03 1.32
 11 4 -4 0.38 1.12
 11 4 4 4.66 1.58
 -11 4 4 2.8 1.1
 -11 4 -4 2.89 1.32
 -11 -4 4 2.33 0.85
 -11 -4 -4 0.87 0.89
 11 4 -4 1.85 0.94
 11 4 5 47.48 4.15
 -11 4 5 51.91 4.42
 -11 -4 5 49.01 4.01
 11 4 -5 43.77 4.12
 11 4 5 50.9 4.48
 -11 4 5 41.32 3.62
 -11 4 -5 44.86 4.25
 -11 -4 -5 45.87 4.09
 11 4 -5 49.51 4.14
 11 4 6 2.51 1.17
 -11 4 6 2.81 1.33
 -11 -4 6 2.71 1.24
 11 4 -6 2.47 1.15
 11 4 6 4.02 1.5
 -11 4 -6 1.69 1.24
 -11 -4 -6 1.34 0.85
 11 4 -6 2.49 1.1
 11 4 7 34.77 3.57
 -11 4 7 37.96 3.7
 -11 -4 7 38.87 3.53
 11 4 -7 38.14 3.7
 11 4 7 40.83 3.94
 -11 4 -7 41.78 3.88
 11 4 -7 29.58 3.01
 -11 -4 -7 37.87 3.52
 11 4 8 147.18 7.42
 -11 4 8 159.74 7.56
 -11 -4 8 154.7 7.08
 11 4 -8 163.8 7.53
 11 4 8 151.21 7.59
 11 4 -8 153.26 7.25
 -11 4 -8 160.36 7.35
 -11 -4 -8 154.45 6.96
 11 4 9 37.84 3.52
 -11 4 9 38.74 3.48
 -11 -4 9 40.24 3.39
 11 4 -9 40.81 3.52
 11 4 9 46.33 3.97
 11 4 -9 39.4 3.4
 -11 4 -9 38.02 3.27
 -11 -4 -9 40.55 3.27
 11 4 10 -1.74 0.99
 -11 4 10 -0.27 0.69
 -11 -4 10 0.3 0.81
 11 4 -10 1.02 0.86
 11 4 -10 0.58 0.67
 11 4 10 0.44 0.81
 11 5 0 -0.44 0.67
 -11 5 0 1.51 1.28
 -11 -5 0 0.63 0.71
 11 5 0 1.15 1.08
 11 5 -1 9.12 1.68
 11 5 1 5.62 1.44
 -11 5 1 9.39 1.92
 -11 5 -1 11.52 2.22
 -11 -5 1 9.15 1.8
 -11 -5 -1 9.44 1.94
 11 5 -1 11.67 2.17
 11 5 1 12.59 2.29
 -11 5 2 20.72 2.5
 11 5 -2 25.1 3.11
 11 5 2 27.66 3.08
 11 5 -2 23.05 2.9
 11 5 2 21.18 2.92
 -11 5 2 22.19 2.87
 -11 5 -2 25.58 3.2
 -11 -5 2 21.36 2.55
 -11 -5 -2 26.52 3.06
 -11 5 3 46.15 3.82
 11 5 -3 52.22 4.36
 11 5 3 53.83 4.34
 11 5 -3 55.19 4.37
 11 5 3 48.75 4.26
 -11 5 3 48.46 4
 -11 5 -3 45.62 4.21
 -11 -5 3 45.77 3.65
 -11 -5 -3 53.08 4.21
 -11 5 4 13.48 2.12
 -11 -5 4 9.22 1.62
 11 5 -4 10.23 2
 11 5 4 9.92 1.89
 -11 5 4 6.62 1.52
 -11 5 -4 10.59 2.06
 -11 -5 4 7.21 1.34
 -11 -5 -4 10.59 1.95
 11 5 -4 9.02 1.72
 11 5 4 7.09 1.74
 11 5 5 15.85 2.27
 -11 -5 5 17.88 2.25
 -11 5 5 14.93 2.16
 11 5 -5 15.69 2.34
 11 5 5 18.2 2.5
 -11 5 -5 16.38 2.48
 -11 -5 -5 17.83 2.33
 11 5 -5 16.05 2.27
 11 5 5 16.93 2.5
 11 5 6 3.54 1.11
 -11 5 6 3.63 1.26
 -11 -5 6 3.62 1.17
 11 5 -6 4.5 1.3
 11 5 -6 6.31 1.54
 11 5 6 3.71 1.25
 -11 5 -6 5.58 1.49
 -11 -5 -6 5.45 1.38
 11 5 -6 5.85 1.51
 11 5 7 20.07 2.56
 -11 -5 7 16.6 2.17
 -11 5 7 18.94 2.42
 11 5 -7 18.44 2.4
 11 5 -7 20.62 2.47
 11 5 7 15.92 2.3
 -11 5 -7 19.11 2.4
 11 5 -7 19.07 2.28
 -11 -5 -7 20.12 2.4
 11 5 8 26.96 2.85
 -11 5 8 34.92 3.16
 -11 -5 8 28.36 2.67
 11 5 -8 30.4 2.89
 11 5 8 31.24 3.12
 11 5 -8 27.66 2.75
 -11 5 -8 30.32 2.84
 -11 -5 -8 26.58 2.55
 11 5 -9 1.08 0.71
 11 5 9 1.8 0.91
 11 6 0 -1.01 0.86
 -11 -6 0 -1.25 0.81
 11 6 0 0.62 0.83
 11 6 -1 109.26 5.98
 11 6 1 103.95 5.86
 11 6 1 102.1 5.52
 11 6 -1 113.67 6
 11 6 1 110.06 5.97
 -11 6 -1 101.07 5.91
 -11 -6 1 94.67 5.19
 -11 -6 -1 104.03 5.57
 11 6 -2 219.06 8.68
 11 6 2 205.98 8.44
 11 6 2 202.33 8.18
 11 6 2 216.93 8.61
 -11 6 -2 207.78 8.73
 -11 -6 -2 211.1 8.19
 11 6 -2 217.09 8.51
 11 6 -3 28.78 2.95
 11 6 3 25.63 2.72
 11 6 3 25.46 2.85
 -11 6 -3 26.1 2.97
 -11 -6 -3 27.9 2.82
 11 6 -3 26.76 2.84
 11 6 -4 50.91 3.9
 11 6 4 48.91 3.76
 11 6 4 45.67 3.7
 -11 6 -4 48.74 3.89
 11 6 -4 50.47 3.75
 -11 -6 -4 51.05 3.73
 11 6 -5 58.43 4.05
 11 6 -5 53.58 3.77
 11 6 5 56.35 4.04
 11 6 5 60.02 4.16
 11 6 -5 59.95 3.99
 -11 -6 -5 59.43 3.91
 11 6 -6 45.38 3.43
 11 6 6 36.47 3.16
 -11 -6 -6 44.7 3.24
 -12 0 0 216.87 8.64
 -12 0 1 1.82 0.88
 -12 0 -1 0.04 0.64
 -12 0 2 5.34 1.19
 -12 0 -2 9.6 1.76
 -12 0 -3 -0.57 0.84
 -12 0 -4 54 3.99
 -12 0 -5 -0.75 0.85
 -12 0 -6 110.68 5.48
 -12 1 0 77.22 4.88
 -12 -1 0 70.12 4.59
 12 1 -1 11.9 1.8
 -12 1 1 13.55 1.98
 -12 1 -1 13.13 2.06
 -12 -1 1 10.18 1.7
 -12 -1 -1 13.87 2.05
 -12 1 2 7 1.39
 -12 1 -2 5.22 1.44
 -12 -1 -2 8.02 1.66
 -12 1 -3 1.83 1.05
 -12 -1 -3 1.47 0.63
 -12 1 -4 67.06 4.48
 -12 -1 -4 63.64 4.31
 -12 1 -5 78.88 4.73
 -12 -1 -5 75.22 4.54
 -12 1 -6 20.09 2.26
 -12 -1 -6 17.98 2.12
 -12 2 0 154.81 6.97
 -12 -2 0 153.73 6.79
 12 2 -1 4.39 1.23
 -12 2 1 4.01 1.2
 -12 2 -1 3.42 1.18
 -12 -2 -1 3.98 1.17
 12 2 -2 18.11 2.27
 -12 2 -2 18.02 2.34
 -12 -2 -2 17.49 2.21
 -12 2 -3 53.18 3.96
 -12 -2 -3 48.43 3.68
 -12 2 -4 137.4 6.42
 -12 -2 -4 135.3 6.19
 -12 2 -5 -0.15 0.8
 -12 -2 -5 0.71 0.73
 12 3 0 256.46 9.11

_olex2_date_sample_data_collection  2019-12-09
_olex2_exptl_crystal_mounting_method  'mounted on a nylon loop'
_olex2_submission_original_sample_id  XSTR1128
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.606
_oxdiff_exptl_absorpt_empirical_full_min  0.704
