data_xstr1167
_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          XSTR1167
_chemical_formula_moiety           '2(C7 H12 Al0.5 Cl0.5 N O)'
_chemical_formula_sum              'C14 H24 Al Cl N2 O2'
_chemical_formula_weight           314.793
_chemical_oxdiff_formula           'Al Cl N2 O2 C14 H24'
_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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     8.97922(17)
_cell_length_b                     13.8461(3)
_cell_length_c                     15.0590(3)
_cell_angle_alpha                  68.945(2)
_cell_angle_beta                   85.2964(17)
_cell_angle_gamma                  72.7480(18)
_cell_volume                       1668.01(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      18558
_cell_measurement_temperature      150
_cell_measurement_theta_max        73.2130
_cell_measurement_theta_min        3.7830
_exptl_absorpt_coefficient_mu      2.563
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.75310
_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      1.254
_exptl_crystal_description         block
_exptl_crystal_F_000               676.024
_exptl_crystal_preparation        
 'reaction of AlCl3 with 2 equiv. of lithium salt of ligand in toluene'
_exptl_crystal_recrystallization_method  'crystallised from toluene'
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.075
_diffrn_reflns_av_R_equivalents    0.0305
_diffrn_reflns_av_unetI/netI       0.0205
_diffrn_reflns_Laue_measured_fraction_full  0.9947
_diffrn_reflns_Laue_measured_fraction_max  0.9762
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              24221
_diffrn_reflns_point_group_measured_fraction_full  0.9947
_diffrn_reflns_point_group_measured_fraction_max  0.9762
_diffrn_reflns_theta_full          67.6840
_diffrn_reflns_theta_max           73.44
_diffrn_reflns_theta_min           3.57
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2031
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.9947
_diffrn_measured_fraction_theta_max  0.9762
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -73.00 -15.00   1.00    1.00    --  -42.75 -57.00 -30.00   58
  2  ω    -79.00 -18.00   1.00    1.00    --  -42.75 -38.00 120.00   61
  3  ω    -36.00  30.00   1.00    1.00    --  -42.75  57.00-150.00   66
  4  ω   -115.00 -85.00   1.00    1.00    --  -42.75 -57.00 -30.00   30
  5  ω   -103.00 -15.00   1.00    1.00    --  -42.75 -57.00 -90.00   88
  6  ω    -42.00  32.00   1.00    1.00    --  -42.75  38.00  60.00   74
  7  ω    -83.00  -6.00   1.00    1.00    --  -42.75 125.00  60.00   77
  8  ω   -111.00 -22.00   1.00    1.00    --  -42.75 -57.00  60.00   89
  9  ω    -75.00 -15.00   1.00    1.00    --  -42.75 -57.00-150.00   60
 10  ω   -108.00 -80.00   1.00    1.00    --  -42.75 -57.00  90.00   28
 11  ω    -52.00 -15.00   1.00    1.00    --  -42.75 -57.00  90.00   37
 12  ω    -21.00  69.00   1.00    1.00    --   42.75 -77.00 -60.00   90
 13  ω     10.00  39.00   1.00    1.00    --   42.75  79.00-126.20   29
 14  ω      9.00  36.00   1.00    1.00    --   42.75  82.00 162.45   27
 15  ω     12.00  42.00   1.00    1.00    --   42.75  79.00  85.34   30
 16  ω      8.00  33.00   1.00    1.00    --   42.75  83.00  -0.46   25
 17  ω     77.00 172.00   1.00    1.00    --  106.06  63.00 -24.04   95
 18  ω    120.00 178.00   1.00    1.00    --  106.06  66.00 -83.31   58
 19  ω     79.00 176.00   1.00    1.00    --  106.06  52.00  28.66   97
 20  ω     77.00 102.00   1.00    1.00    --  106.06  66.00 -83.31   25
 21  ω     78.00 128.00   1.00    1.00    --  106.06  55.00-131.39   50
 22  ω     78.00 130.00   1.00    1.00    --  106.06  55.00 111.25   52
 23  ω     77.00 103.00   1.00    1.00    --  106.06  59.00 148.37   26
 24  ω     83.00 119.00   1.00    1.00    --  106.06  45.00-150.00   36
 25  ω     33.00 131.00   1.00    1.00    --  106.06 -45.00-180.00   98
 26  ω     80.00 107.00   1.00    1.00    --  106.06  48.00-178.25   27
 27  ω     30.00 104.00   1.00    1.00    --  106.06 -94.00-180.00   74
 28  ω     77.00 104.00   1.00    1.00    --  106.06  61.00-150.00   27
 29  ω    136.00 178.00   1.00    1.00    --  106.06  61.00-150.00   42
 30  ω     77.00 103.00   1.00    1.00    --  106.06  61.00 -60.00   26
 31  ω     79.00 106.00   1.00    1.00    --  106.06  61.00-180.00   27
 32  ω     77.00 103.00   1.00    1.00    --  106.06  59.00  86.72   26
 33  ω    118.00 145.00   1.00    1.00    --  106.06  69.00  56.93   27
 34  ω     78.00 159.00   1.00    1.00    --  106.06  61.00  90.00   81
 35  ω     78.00 103.00   1.00    1.00    --  106.06  61.00-120.00   25
 36  ω     77.00 103.00   1.00    1.00    --  106.06  61.00  30.00   26
 37  ω     74.00 101.00   1.00    1.00    --  106.06  73.00  32.25   27
 38  ω     77.00 167.00   1.00    1.00    --  106.06  61.00 120.00   90
 39  ω     77.00 104.00   1.00    1.00    --  106.06  61.00   0.00   27
 40  ω    131.00 178.00   1.00    1.00    --  106.06  61.00-180.00   47
 41  ω     77.00 177.00   1.00    1.00    --  106.06  61.00 150.00  100
 42  ω     33.00 107.00   1.00    1.00    --  106.06 -94.00 120.00   74
 43  ω     77.00 103.00   1.00    1.00    --  106.06  61.00 -90.00   26
 44  ω     59.00 108.00   1.00    1.00    --  106.06-102.00 -70.94   49
 45  ω     33.00 125.00   1.00    1.00    --  106.06 -77.00 -30.00   92
 46  ω     78.00 135.00   1.00    1.00    --  106.06  61.00 -42.39   57
 47  ω     78.00 160.00   1.00    1.00    --  106.06  58.00-108.30   82
 48  ω     75.00 101.00   1.00    1.00    --  106.06  69.00  56.93   26
;
_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        0.1337856000
_diffrn_orient_matrix_UB_12        -0.1028820000
_diffrn_orient_matrix_UB_13        0.0078779000
_diffrn_orient_matrix_UB_21        0.0556559000
_diffrn_orient_matrix_UB_22        -0.0018870000
_diffrn_orient_matrix_UB_23        0.0948549000
_diffrn_orient_matrix_UB_31        -0.1063168000
_diffrn_orient_matrix_UB_32        -0.0700257000
_diffrn_orient_matrix_UB_33        0.0544630000
_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                11
_reflns_limit_h_min                -10
_reflns_limit_k_max                17
_reflns_limit_k_min                -15
_reflns_limit_l_max                18
_reflns_limit_l_min                0
_reflns_number_gt                  6267
_reflns_number_total               6554
_reflns_odcompleteness_completeness  99.51
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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           0.3977
_refine_diff_density_min           -0.2776
_refine_diff_density_rms           0.0493
_refine_ls_d_res_high              0.8043
_refine_ls_d_res_low               12.3773
_refine_ls_goodness_of_fit_ref     1.0459
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_constraints      68
_refine_ls_number_parameters       373
_refine_ls_number_reflns           6554
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0350
_refine_ls_R_factor_gt             0.0337
_refine_ls_restrained_S_all        1.0459
_refine_ls_shift/su_max            0.0026
_refine_ls_shift/su_mean           0.0001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0527P)²+0.6338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0906
_refine_ls_wR_factor_ref           0.0917
_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.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C6(H6a,H6b), C27(H27a,H27b), C20(H20a,H20b)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C23(H23), C16(H16)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C7(H7a,H7b,
 H7c), C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C28(H28a,H28b,H28c), C25(H25a,H25b,
 H25c), C26(H26a,H26b,H26c), C21(H21a,H21b,H21c), C18(H18a,H18b,H18c), C19(H19a,
 H19b,H19c)
;
_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 0.70785(4) 0.75856(3) -0.06886(2) 0.02480(9) Uani 1.000000 .
 Al1 Al 0.59330(4) 0.70553(3) 0.06894(3) 0.01655(10) Uani 1.000000 .
 O2 O 0.62344(12) 0.75570(8) 0.15758(7) 0.0246(2) Uani 1.000000 .
 O1 O 0.47486(11) 0.61702(7) 0.08845(7) 0.0212(2) Uani 1.000000 .
 N2 N 0.40148(13) 0.82937(9) 0.01740(8) 0.0202(2) Uani 1.000000 .
 N1 N 0.78192(13) 0.57993(9) 0.12156(8) 0.0209(2) Uani 1.000000 .
 C8 C 0.56006(17) 0.85016(11) 0.16697(10) 0.0228(3) Uani 1.000000 .
 C9 C 0.43912(17) 0.92747(11) 0.11207(10) 0.0243(3) Uani 1.000000 .
 H9 H 0.40562(17) 0.99467(11) 0.12182(10) 0.0292(3) Uiso 1.000000 R
 C10 C 0.35784(15) 0.91578(11) 0.04049(10) 0.0218(3) Uani 1.000000 .
 C13 C 0.31092(17) 0.82184(12) -0.05626(11) 0.0285(3) Uani 1.000000 .
 H13a H 0.28082(17) 0.89285(12) -0.10850(11) 0.0343(4) Uiso 1.000000 R
 H13b H 0.37799(17) 0.76862(12) -0.08311(11) 0.0343(4) Uiso 1.000000 R
 C14 C 0.16447(18) 0.78848(14) -0.01835(13) 0.0361(4) Uani 1.000000 .
 H14a H 0.1082(8) 0.7863(11) -0.0703(2) 0.0541(6) Uiso 1.000000 GR
 H14b H 0.1936(2) 0.7168(5) 0.0315(7) 0.0541(6) Uiso 1.000000 GR
 H14c H 0.0973(7) 0.8409(6) 0.0082(9) 0.0541(6) Uiso 1.000000 GR
 C11 C 0.6317(2) 0.86591(13) 0.24518(11) 0.0342(4) Uani 1.000000 .
 H11a H 0.6169(14) 0.8128(7) 0.30646(14) 0.0514(5) Uiso 1.000000 GR
 H11b H 0.7435(4) 0.8562(10) 0.2347(5) 0.0514(5) Uiso 1.000000 GR
 H11c H 0.5817(11) 0.9390(4) 0.2456(6) 0.0514(5) Uiso 1.000000 GR
 C12 C 0.21544(17) 1.00911(12) -0.00250(12) 0.0315(3) Uani 1.000000 .
 H12a H 0.1927(9) 1.0117(6) -0.0660(4) 0.0472(5) Uiso 1.000000 GR
 H12b H 0.1261(4) 0.9994(5) 0.0382(5) 0.0472(5) Uiso 1.000000 GR
 H12c H 0.2351(6) 1.07684(15) -0.0076(8) 0.0472(5) Uiso 1.000000 GR
 C1 C 0.50972(16) 0.51099(11) 0.11673(9) 0.0208(3) Uani 1.000000 .
 C2 C 0.65689(17) 0.44449(11) 0.13785(10) 0.0241(3) Uani 1.000000 .
 H2 H 0.67181(17) 0.36953(11) 0.15230(10) 0.0289(3) Uiso 1.000000 R
 C3 C 0.79185(16) 0.47873(11) 0.14004(9) 0.0224(3) Uani 1.000000 .
 C6 C 0.92341(17) 0.60783(13) 0.13400(12) 0.0310(3) Uani 1.000000 .
 H6a H 1.01342(17) 0.56637(13) 0.10740(12) 0.0372(4) Uiso 1.000000 R
 H6b H 0.90907(17) 0.68566(13) 0.09822(12) 0.0372(4) Uiso 1.000000 R
 C7 C 0.9581(2) 0.58323(15) 0.23822(14) 0.0422(4) Uani 1.000000 .
 H7a H 1.0566(9) 0.5976(11) 0.24424(17) 0.0633(6) Uiso 1.000000 GR
 H7b H 0.8735(9) 0.6291(9) 0.2632(3) 0.0633(6) Uiso 1.000000 GR
 H7c H 0.9666(17) 0.5071(3) 0.2744(2) 0.0633(6) Uiso 1.000000 GR
 C4 C 0.37190(18) 0.46872(13) 0.12558(11) 0.0298(3) Uani 1.000000 .
 H4a H 0.3031(7) 0.4883(8) 0.1742(6) 0.0447(5) Uiso 1.000000 GR
 H4b H 0.3147(8) 0.5003(8) 0.0643(3) 0.0447(5) Uiso 1.000000 GR
 H4c H 0.4076(2) 0.38989(15) 0.1440(8) 0.0447(5) Uiso 1.000000 GR
 C5 C 0.94341(19) 0.38929(12) 0.16594(12) 0.0338(3) Uani 1.000000 .
 H5a H 1.0296(3) 0.4178(3) 0.1352(8) 0.0506(5) Uiso 1.000000 GR
 H5b H 0.9605(8) 0.3605(7) 0.23516(14) 0.0506(5) Uiso 1.000000 GR
 H5c H 0.9386(6) 0.3315(5) 0.1442(8) 0.0506(5) Uiso 1.000000 GR
 Cl2 Cl 0.16842(4) 0.70038(3) 0.57716(2) 0.02669(9) Uani 1.000000 .
 Al2 Al 0.32648(5) 0.78367(3) 0.47871(3) 0.01964(10) Uani 1.000000 .
 O4 O 0.24187(13) 0.89589(8) 0.37557(7) 0.0289(2) Uani 1.000000 .
 O3 O 0.53025(12) 0.73453(8) 0.50579(8) 0.0288(2) Uani 1.000000 .
 N4 N 0.30772(15) 0.87927(10) 0.55445(9) 0.0267(3) Uani 1.000000 .
 N3 N 0.34594(14) 0.68967(9) 0.40082(8) 0.0242(2) Uani 1.000000 .
 C22 C 0.16681(17) 0.99650(11) 0.36468(11) 0.0281(3) Uani 1.000000 .
 C23 C 0.15513(19) 1.03852(12) 0.43427(12) 0.0322(3) Uani 1.000000 .
 H23 H 0.09404(19) 1.11141(12) 0.42058(12) 0.0387(4) Uiso 1.000000 R
 C24 C 0.22798(18) 0.98138(12) 0.52711(12) 0.0298(3) Uani 1.000000 .
 C27 C 0.3811(2) 0.82543(14) 0.65085(11) 0.0349(4) Uani 1.000000 .
 H27a H 0.3067(2) 0.84813(14) 0.69681(11) 0.0419(4) Uiso 1.000000 R
 H27b H 0.4031(2) 0.74630(14) 0.66880(11) 0.0419(4) Uiso 1.000000 R
 C28 C 0.5321(2) 0.85123(17) 0.65811(14) 0.0467(4) Uani 1.000000 .
 H28a H 0.6077(7) 0.8266(11) 0.6144(8) 0.0701(7) Uiso 1.000000 GR
 H28b H 0.5111(4) 0.9294(2) 0.6411(11) 0.0701(7) Uiso 1.000000 GR
 H28c H 0.5747(10) 0.8142(10) 0.7235(3) 0.0701(7) Uiso 1.000000 GR
 C25 C 0.0952(2) 1.06333(14) 0.26771(13) 0.0433(4) Uani 1.000000 .
 H25a H 0.1777(2) 1.0761(10) 0.2220(2) 0.0649(6) Uiso 1.000000 GR
 H25b H 0.0346(14) 1.0251(5) 0.2489(5) 0.0649(6) Uiso 1.000000 GR
 H25c H 0.0263(14) 1.1327(5) 0.2686(3) 0.0649(6) Uiso 1.000000 GR
 C26 C 0.2073(2) 1.04977(15) 0.58823(14) 0.0425(4) Uani 1.000000 .
 H26a H 0.2198(17) 1.00323(19) 0.65549(15) 0.0637(6) Uiso 1.000000 GR
 H26b H 0.2859(11) 1.0892(9) 0.5725(8) 0.0637(6) Uiso 1.000000 GR
 H26c H 0.1028(7) 1.1013(8) 0.5765(8) 0.0637(6) Uiso 1.000000 GR
 C15 C 0.64076(17) 0.65653(12) 0.48919(11) 0.0290(3) Uani 1.000000 .
 C16 C 0.61835(18) 0.60017(12) 0.43696(11) 0.0299(3) Uani 1.000000 .
 H16 H 0.70537(18) 0.54492(12) 0.42937(11) 0.0359(4) Uiso 1.000000 R
 C17 C 0.47238(19) 0.61763(11) 0.39195(10) 0.0271(3) Uani 1.000000 .
 C20 C 0.19943(18) 0.70282(13) 0.35390(11) 0.0290(3) Uani 1.000000 .
 H20a H 0.18979(18) 0.63045(13) 0.36318(11) 0.0348(4) Uiso 1.000000 R
 H20b H 0.11037(18) 0.73895(13) 0.38508(11) 0.0348(4) Uiso 1.000000 R
 C21 C 0.1893(2) 0.76839(14) 0.24736(11) 0.0367(4) Uani 1.000000 .
 H21a H 0.2677(11) 0.7281(5) 0.21450(17) 0.0550(5) Uiso 1.000000 GR
 H21b H 0.0851(5) 0.7815(9) 0.2222(2) 0.0550(5) Uiso 1.000000 GR
 H21c H 0.2086(16) 0.8376(5) 0.23707(13) 0.0550(5) Uiso 1.000000 GR
 C18 C 0.7965(2) 0.63446(15) 0.53334(15) 0.0453(4) Uani 1.000000 .
 H18a H 0.8332(8) 0.6989(4) 0.5066(8) 0.0680(7) Uiso 1.000000 GR
 H18b H 0.7868(4) 0.6162(12) 0.6023(2) 0.0680(7) Uiso 1.000000 GR
 H18c H 0.8714(5) 0.5739(8) 0.5200(9) 0.0680(7) Uiso 1.000000 GR
 C19 C 0.4801(2) 0.54755(13) 0.33420(11) 0.0369(4) Uani 1.000000 .
 H19a H 0.3766(4) 0.5389(9) 0.3303(8) 0.0554(6) Uiso 1.000000 GR
 H19b H 0.5141(15) 0.5815(5) 0.2700(3) 0.0554(6) Uiso 1.000000 GR
 H19c H 0.5545(12) 0.4765(4) 0.3647(5) 0.0554(6) 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 2.2150(5) . ?
 Al1 O2 1.7817(10) . ?
 Al1 O1 1.7839(10) . ?
 Al1 N2 2.0051(11) . ?
 Al1 N1 2.0009(11) . ?
 O2 C8 1.3163(17) . ?
 O1 C1 1.3171(16) . ?
 N2 C10 1.3057(18) . ?
 N2 C13 1.4777(17) . ?
 N1 C3 1.3032(18) . ?
 N1 C6 1.4766(18) . ?
 C8 C9 1.353(2) . ?
 C8 C11 1.497(2) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.430(2) . ?
 C10 C12 1.5095(19) . ?
 C13 H13a 0.9900 . ?
 C13 H13b 0.9900 . ?
 C13 C14 1.522(2) . ?
 C14 H14a 0.9800 . ?
 C14 H14b 0.9800 . ?
 C14 H14c 0.9800 . ?
 C11 H11a 0.9800 . ?
 C11 H11b 0.9800 . ?
 C11 H11c 0.9800 . ?
 C12 H12a 0.9800 . ?
 C12 H12b 0.9800 . ?
 C12 H12c 0.9800 . ?
 C1 C2 1.354(2) . ?
 C1 C4 1.496(2) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.433(2) . ?
 C3 C5 1.5093(19) . ?
 C6 H6a 0.9900 . ?
 C6 H6b 0.9900 . ?
 C6 C7 1.520(2) . ?
 C7 H7a 0.9800 . ?
 C7 H7b 0.9800 . ?
 C7 H7c 0.9800 . ?
 C4 H4a 0.9800 . ?
 C4 H4b 0.9800 . ?
 C4 H4c 0.9800 . ?
 C5 H5a 0.9800 . ?
 C5 H5b 0.9800 . ?
 C5 H5c 0.9800 . ?
 Cl2 Al2 2.2225(5) . ?
 Al2 O4 1.7785(11) . ?
 Al2 O3 1.7781(11) . ?
 Al2 N4 2.0006(13) . ?
 Al2 N3 2.0073(12) . ?
 O4 C22 1.3111(17) . ?
 O3 C15 1.3158(18) . ?
 N4 C24 1.308(2) . ?
 N4 C27 1.478(2) . ?
 N3 C17 1.3042(19) . ?
 N3 C20 1.4768(19) . ?
 C22 C23 1.353(2) . ?
 C22 C25 1.494(2) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.434(2) . ?
 C24 C26 1.507(2) . ?
 C27 H27a 0.9900 . ?
 C27 H27b 0.9900 . ?
 C27 C28 1.522(2) . ?
 C28 H28a 0.9800 . ?
 C28 H28b 0.9800 . ?
 C28 H28c 0.9800 . ?
 C25 H25a 0.9800 . ?
 C25 H25b 0.9800 . ?
 C25 H25c 0.9800 . ?
 C26 H26a 0.9800 . ?
 C26 H26b 0.9800 . ?
 C26 H26c 0.9800 . ?
 C15 C16 1.352(2) . ?
 C15 C18 1.498(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.441(2) . ?
 C17 C19 1.503(2) . ?
 C20 H20a 0.9900 . ?
 C20 H20b 0.9900 . ?
 C20 C21 1.528(2) . ?
 C21 H21a 0.9800 . ?
 C21 H21b 0.9800 . ?
 C21 H21c 0.9800 . ?
 C18 H18a 0.9800 . ?
 C18 H18b 0.9800 . ?
 C18 H18c 0.9800 . ?
 C19 H19a 0.9800 . ?
 C19 H19b 0.9800 . ?
 C19 H19c 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
 O2 Al1 Cl1 117.30(4) . . ?
 O1 Al1 Cl1 120.61(4) . . ?
 O1 Al1 O2 122.09(5) . . ?
 N2 Al1 Cl1 90.12(4) . . ?
 N2 Al1 O2 91.69(5) . . ?
 N2 Al1 O1 87.81(5) . . ?
 N1 Al1 Cl1 90.73(4) . . ?
 N1 Al1 O2 88.65(5) . . ?
 N1 Al1 O1 91.04(5) . . ?
 N1 Al1 N2 178.81(5) . . ?
 C8 O2 Al1 130.86(9) . . ?
 C1 O1 Al1 131.88(9) . . ?
 C10 N2 Al1 125.02(10) . . ?
 C13 N2 Al1 115.52(9) . . ?
 C13 N2 C10 119.35(12) . . ?
 C3 N1 Al1 125.93(10) . . ?
 C6 N1 Al1 115.43(9) . . ?
 C6 N1 C3 118.52(12) . . ?
 C9 C8 O2 123.82(12) . . ?
 C11 C8 O2 114.44(13) . . ?
 C11 C8 C9 121.73(13) . . ?
 H9 C9 C8 117.50(8) . . ?
 C10 C9 C8 125.00(12) . . ?
 C10 C9 H9 117.50(8) . . ?
 C9 C10 N2 122.11(12) . . ?
 C12 C10 N2 123.42(13) . . ?
 C12 C10 C9 114.42(12) . . ?
 H13a C13 N2 108.97(7) . . ?
 H13b C13 N2 108.97(7) . . ?
 H13b C13 H13a 107.8 . . ?
 C14 C13 N2 113.05(13) . . ?
 C14 C13 H13a 108.97(8) . . ?
 C14 C13 H13b 108.97(8) . . ?
 H14a C14 C13 109.5 . . ?
 H14b C14 C13 109.5 . . ?
 H14b C14 H14a 109.5 . . ?
 H14c C14 C13 109.5 . . ?
 H14c C14 H14a 109.5 . . ?
 H14c C14 H14b 109.5 . . ?
 H11a C11 C8 109.5 . . ?
 H11b C11 C8 109.5 . . ?
 H11b C11 H11a 109.5 . . ?
 H11c C11 C8 109.5 . . ?
 H11c C11 H11a 109.5 . . ?
 H11c C11 H11b 109.5 . . ?
 H12a C12 C10 109.5 . . ?
 H12b C12 C10 109.5 . . ?
 H12b C12 H12a 109.5 . . ?
 H12c C12 C10 109.5 . . ?
 H12c C12 H12a 109.5 . . ?
 H12c C12 H12b 109.5 . . ?
 C2 C1 O1 123.57(13) . . ?
 C4 C1 O1 114.39(12) . . ?
 C4 C1 C2 122.04(13) . . ?
 H2 C2 C1 117.57(8) . . ?
 C3 C2 C1 124.86(13) . . ?
 C3 C2 H2 117.57(8) . . ?
 C2 C3 N1 121.64(12) . . ?
 C5 C3 N1 123.32(13) . . ?
 C5 C3 C2 115.04(13) . . ?
 H6a C6 N1 109.29(8) . . ?
 H6b C6 N1 109.29(8) . . ?
 H6b C6 H6a 107.9 . . ?
 C7 C6 N1 111.68(13) . . ?
 C7 C6 H6a 109.29(9) . . ?
 C7 C6 H6b 109.29(9) . . ?
 H7a C7 C6 109.5 . . ?
 H7b C7 C6 109.5 . . ?
 H7b C7 H7a 109.5 . . ?
 H7c C7 C6 109.5 . . ?
 H7c C7 H7a 109.5 . . ?
 H7c C7 H7b 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 . . ?
 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 . . ?
 O4 Al2 Cl2 117.92(4) . . ?
 O3 Al2 Cl2 118.79(4) . . ?
 O3 Al2 O4 123.28(6) . . ?
 N4 Al2 Cl2 90.22(4) . . ?
 N4 Al2 O4 91.84(5) . . ?
 N4 Al2 O3 88.57(5) . . ?
 N3 Al2 Cl2 90.61(4) . . ?
 N3 Al2 O4 87.38(5) . . ?
 N3 Al2 O3 91.42(5) . . ?
 N3 Al2 N4 179.07(5) . . ?
 C22 O4 Al2 131.13(10) . . ?
 C15 O3 Al2 131.85(10) . . ?
 C24 N4 Al2 124.79(11) . . ?
 C27 N4 Al2 115.65(10) . . ?
 C27 N4 C24 119.39(13) . . ?
 C17 N3 Al2 125.90(10) . . ?
 C20 N3 Al2 114.92(9) . . ?
 C20 N3 C17 119.12(12) . . ?
 C23 C22 O4 123.66(14) . . ?
 C25 C22 O4 114.60(14) . . ?
 C25 C22 C23 121.74(14) . . ?
 H23 C23 C22 117.52(9) . . ?
 C24 C23 C22 124.96(14) . . ?
 C24 C23 H23 117.52(8) . . ?
 C23 C24 N4 122.12(14) . . ?
 C26 C24 N4 123.68(15) . . ?
 C26 C24 C23 114.18(14) . . ?
 H27a C27 N4 108.98(8) . . ?
 H27b C27 N4 108.98(8) . . ?
 H27b C27 H27a 107.8 . . ?
 C28 C27 N4 113.03(14) . . ?
 C28 C27 H27a 108.98(10) . . ?
 C28 C27 H27b 108.98(11) . . ?
 H28a C28 C27 109.5 . . ?
 H28b C28 C27 109.5 . . ?
 H28b C28 H28a 109.5 . . ?
 H28c C28 C27 109.5 . . ?
 H28c C28 H28a 109.5 . . ?
 H28c C28 H28b 109.5 . . ?
 H25a C25 C22 109.5 . . ?
 H25b C25 C22 109.5 . . ?
 H25b C25 H25a 109.5 . . ?
 H25c C25 C22 109.5 . . ?
 H25c C25 H25a 109.5 . . ?
 H25c C25 H25b 109.5 . . ?
 H26a C26 C24 109.5 . . ?
 H26b C26 C24 109.5 . . ?
 H26b C26 H26a 109.5 . . ?
 H26c C26 C24 109.5 . . ?
 H26c C26 H26a 109.5 . . ?
 H26c C26 H26b 109.5 . . ?
 C16 C15 O3 123.81(14) . . ?
 C18 C15 O3 114.22(15) . . ?
 C18 C15 C16 121.98(15) . . ?
 H16 C16 C15 117.55(9) . . ?
 C17 C16 C15 124.90(13) . . ?
 C17 C16 H16 117.55(8) . . ?
 C16 C17 N3 121.68(13) . . ?
 C19 C17 N3 123.85(15) . . ?
 C19 C17 C16 114.46(13) . . ?
 H20a C20 N3 108.85(8) . . ?
 H20b C20 N3 108.85(8) . . ?
 H20b C20 H20a 107.7 . . ?
 C21 C20 N3 113.58(13) . . ?
 C21 C20 H20a 108.85(9) . . ?
 C21 C20 H20b 108.85(9) . . ?
 H21a C21 C20 109.5 . . ?
 H21b C21 C20 109.5 . . ?
 H21b C21 H21a 109.5 . . ?
 H21c C21 C20 109.5 . . ?
 H21c C21 H21a 109.5 . . ?
 H21c C21 H21b 109.5 . . ?
 H18a C18 C15 109.5 . . ?
 H18b C18 C15 109.5 . . ?
 H18b C18 H18a 109.5 . . ?
 H18c C18 C15 109.5 . . ?
 H18c C18 H18a 109.5 . . ?
 H18c C18 H18b 109.5 . . ?
 H19a C19 C17 109.5 . . ?
 H19b C19 C17 109.5 . . ?
 H19b C19 H19a 109.5 . . ?
 H19c C19 C17 109.5 . . ?
 H19c C19 H19a 109.5 . . ?
 H19c C19 H19b 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 O2 C8 C9 8.11(14) . . . . ?
 Al1 O2 C8 C11 -172.55(13) . . . . ?
 Al1 O1 C1 C2 -0.08(13) . . . . ?
 Al1 O1 C1 C4 178.88(12) . . . . ?
 Al1 N2 C10 C9 -4.68(13) . . . . ?
 Al1 N2 C10 C12 177.80(11) . . . . ?
 Al1 N2 C13 C14 102.91(10) . . . . ?
 Al1 N1 C3 C2 -9.87(13) . . . . ?
 Al1 N1 C3 C5 170.69(11) . . . . ?
 Al1 N1 C6 C7 106.16(11) . . . . ?
 O2 C8 C9 C10 3.72(17) . . . . ?
 O1 C1 C2 C3 5.38(16) . . . . ?
 N2 C10 C9 C8 -4.63(17) . . . . ?
 N1 C3 C2 C1 0.29(16) . . . . ?
 C8 C9 C10 C12 173.10(15) . . . . ?
 C1 C2 C3 C5 179.78(15) . . . . ?
 Al2 O4 C22 C23 8.41(15) . . . . ?
 Al2 O4 C22 C25 -172.31(14) . . . . ?
 Al2 O3 C15 C16 5.95(15) . . . . ?
 Al2 O3 C15 C18 -174.10(14) . . . . ?
 Al2 N4 C24 C23 -5.53(14) . . . . ?
 Al2 N4 C24 C26 175.94(12) . . . . ?
 Al2 N4 C27 C28 105.88(12) . . . . ?
 Al2 N3 C17 C16 -2.08(13) . . . . ?
 Al2 N3 C17 C19 178.71(11) . . . . ?
 Al2 N3 C20 C21 103.68(11) . . . . ?
 O4 C22 C23 C24 2.97(19) . . . . ?
 O3 C15 C16 C17 0.45(19) . . . . ?
 N4 C24 C23 C22 -3.56(19) . . . . ?
 N3 C17 C16 C15 -1.93(18) . . . . ?
 C22 C23 C24 C26 175.11(17) . . . . ?
 C15 C16 C17 C19 177.35(16) . . . . ?

loop_
  _refln_index_h
  _refln_index_k
  _refln_index_l
  _refln_F_squared_meas
  _refln_F_squared_sigma
  _refln_scale_group_code
 0 0 -3 101202 1441.28 11
 0 0 3 96662.1 1207.36 9
 0 0 3 100055 1372.4 5
 0 0 -4 213931 2888.11 8
 0 0 4 216641 2854.38 7
 0 0 4 215248 2559.27 9
 0 0 5 38241.2 802.5 5
 0 0 5 37632.4 844.017 7
 0 0 -6 73097.7 1483.39 8
 0 0 6 79427 1488.11 7
 0 0 7 5058.17 352.533 7
 0 0 -7 5538.1 388.203 8
 0 0 8 35382 1082.03 7
 0 0 -8 33373.3 1074.05 8
 0 0 -9 15983.1 777.542 8
 0 0 9 15717.4 764.847 7
 0 0 10 45189.5 1452.27 7
 0 0 -10 47042.9 1482.07 8
 0 0 -10 43364.8 1379.46 48
 0 0 10 47773.5 1567.04 40
 0 0 10 50788.5 1486.04 45
 0 0 10 42857.2 1479.89 47
 0 0 10 48029.6 1538.21 29
 0 0 -11 10676.6 723.002 8
 0 0 11 10685.7 726.222 7
 0 0 11 13044 746.571 45
 0 0 -11 11109.8 686.413 48
 0 0 11 11609 766.647 47
 0 0 11 13406.6 836.281 40
 0 0 11 11318.3 750.264 29
 0 0 -12 49997.6 1733.37 8
 0 0 -12 48825.9 1701.35 10
 0 0 12 43474.5 1667.4 7
 0 0 12 56644.1 1785.12 47
 0 0 12 61745.6 1752.16 45
 0 0 -12 56979.1 1650.02 48
 0 0 12 54782.9 1769.09 29
 0 0 13 153.703 112.146 45
 0 0 -13 359.455 149.949 48
 0 0 13 323.686 139.547 47
 0 0 13 147.925 125.771 29
 0 0 -13 252.647 125.559 32
 0 0 -14 40934.2 1343.53 48
 0 0 14 40951.7 1412.72 45
 0 0 14 42115.4 1458.46 47
 0 0 14 43843.7 1551.99 29
 0 0 -14 43273.4 1437.35 32
 0 0 -14 44124.2 1475.35 34
 0 0 15 11119.1 718.103 29
 0 0 -15 11640.7 684.673 34
 0 0 -15 10913.5 654.192 32
 0 0 16 12153.6 693.39 42
 0 0 16 12513.6 680.986 29
 0 0 -16 12877.7 631.688 32
 0 0 -16 13108.5 654.847 34
 0 0 -17 15294 638.254 22
 0 0 17 11344.9 548.331 42
 0 0 -17 13853.1 565.028 34
 0 0 -17 11467.9 519.537 38
 0 1 -17 1137.84 157.412 22
 0 1 -16 195.593 95.233 22
 0 1 -16 72.7346 70.3689 32
 0 1 -16 52.1356 60.908 34
 0 -1 16 110.601 82.2668 29
 0 -1 15 2336.73 320.352 42
 0 -1 15 3192.69 371.758 29
 0 1 -15 2377.21 300.649 34
 0 1 -15 2264.13 291.829 32
 0 1 -14 10701.7 643.258 48
 0 -1 14 10433.2 668.286 45
 0 1 -14 10714.8 672.325 32
 0 1 -14 11092.2 704.471 34
 0 -1 14 10681.7 732.066 29
 0 1 -13 28951.9 1143.36 48
 0 -1 13 28518.1 1169.07 45
 0 -1 13 31633.6 1326.24 29
 0 1 -13 28157.6 1171.29 32
 0 1 -12 11891.1 816.343 10
 0 -1 12 14250.2 814.468 45
 0 -1 12 14693.8 903.862 40
 0 1 -12 14434.7 798.816 48
 0 -1 12 14362.8 887.984 29
 0 1 -11 1301.75 259.642 8
 0 1 -11 1337.18 265.985 10
 0 -1 11 1160.92 248.907 7
 0 1 -11 1029.94 226.152 48
 0 -1 11 1696.98 280.985 45
 0 -1 11 1278.83 270.453 29
 0 -1 11 1857.19 309.978 40
 0 1 -10 14098.2 805.983 8
 0 -1 10 15095.1 758.476 6
 0 -1 10 16384.7 855.577 7
 0 -1 10 17074.7 841.679 45
 0 -1 10 16160.5 899.875 40
 0 1 -10 14142.5 760.763 48
 0 -1 10 16556.4 895.214 29
 0 -1 9 101781 2231.62 7
 0 1 -9 97431.2 2252.14 8
 0 1 -8 2522.41 298.876 8
 0 -1 8 2081.12 259.544 7
 0 1 -7 2589.44 280.497 8
 0 -1 7 2735.13 268.378 7
 0 -1 6 328.584 98.9902 7
 0 1 -6 325.021 107.981 8
 0 1 -5 273950 3631.66 8
 0 -1 5 250694 3500.5 7
 0 1 -4 411518 4955.06 8
 0 -1 4 381101 4828.74 7
 0 -1 2 2646.56 130.625 7
 0 1 -2 518.979 74.1446 8
 0 -1 0 2617.21 91.9147 6
 0 -1 0 2702.45 74.4366 2
 0 1 1 7571.29 157.859 3
 0 -1 -1 7330.56 183.205 2
 0 -1 -1 7781.03 169.515 11
 0 -1 -2 206271 2473.14 11
 0 -1 -2 202194 2472.2 2
 0 1 2 201455 2456.8 4
 0 -1 -3 294234 3467.36 11
 0 1 3 286319 3385.8 5
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 11 5 3 514.572 117.75 47

_olex2_date_sample_data_collection  2020-02-13
_olex2_exptl_crystal_mounting_method  'mounted on a nylon loop'
_olex2_submission_original_sample_id  XSTR1167
_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  1.686
_oxdiff_exptl_absorpt_empirical_full_min  0.710
