#------------------------------------------------------------------------------
#$Date: 2026-04-11 00:12:30 +0200 (Sat 11 de Apr de 2026) $
#$Revision: 305509 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/57/7135726.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_7135726
loop_
_publ_author_name
'Miyake, Kanta'
'Zenno, Hikaru'
'Sekine, Yoshihiro'
'Kosaka, Wataru'
'Miyasaka, Hitoshi'
'Hayami, Shinya'
_publ_section_title
;
 Quantitative Evaluation of Intermolecular Interactions in Fe(III) Spin
 Crossover Systems via Metal Dilution
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06360D
_journal_year                    2026
_chemical_formula_moiety         'C N Se, C32 H22 Al N4 O2, C H2 Cl2'
_chemical_formula_sum            'C34 H24 Al Cl2 N5 O2 Se'
_chemical_formula_weight         711.42
_chemical_name_systematic        Al(qsal)2NCSeCH2Cl2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-11-05 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.051(3)
_cell_angle_beta                 98.084(3)
_cell_angle_gamma                106.815(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0023(4)
_cell_length_b                   11.3429(5)
_cell_length_c                   13.8445(5)
_cell_measurement_reflns_used    6812
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.2100
_cell_measurement_theta_min      2.3050
_cell_volume                     1483.78(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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 -16.00   0.50    3.50    --   20.00  54.00-180.00  114
  2  ω    -12.00  47.00   0.50    3.50    --   20.00  54.00-180.00  118
  3  ω     59.00 110.00   0.50    3.50    --   20.00  54.00-180.00  102
  4  ω      7.00  50.50   0.50    3.50    --   20.00  54.00 -60.00   87
  5  ω     85.00 110.00   0.50    3.50    --   20.00  54.00 -60.00   50
  6  ω    -72.00 -15.00   0.50    3.50    --   20.00  54.00-121.00  114
  7  ω    -10.00  36.00   0.50    3.50    --   20.00  54.00-121.00   92
  8  ω    -72.00  26.00   0.50    3.50    --   20.00  54.00 120.00  196
  9  ω     37.00  66.00   0.50    3.50    --   20.00  54.00 120.00   58
 10  ω     69.00 105.50   0.50    3.50    --   20.00  54.00 120.00   73
 11  ω    -73.00  91.50   0.50    3.50    --   20.00  54.00 -30.00  329
 12  ω    -74.00  21.50   0.50    3.50    --   20.00  54.00  90.00  191
 13  ω     83.00 108.00   0.50    3.50    --   20.00  54.00  90.00   50
 14  ω    -61.00 -36.00   0.50    3.50    --   20.00  54.00-150.00   50
 15  ω     -1.00  24.00   0.50    3.50    --   20.00  54.00-150.00   50
 16  ω    -72.00 -45.00   0.50    3.50    --   20.00  54.00  30.00   54
 17  ω     71.00  97.00   0.50    3.50    --   20.00  54.00  30.00   52
 18  ω    -61.00  28.50   0.50    3.50    --   20.00  54.00 -90.00  179
 19  ω    -55.00 -30.00   0.50    3.50    --   20.00  54.00-120.00   50
 20  ω    -64.00   9.00   0.50    3.50    --   20.00  54.00  60.00  146
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0267766000
_diffrn_orient_matrix_UB_12      -0.0514602000
_diffrn_orient_matrix_UB_13      0.0028061000
_diffrn_orient_matrix_UB_21      -0.0096386000
_diffrn_orient_matrix_UB_22      -0.0076399000
_diffrn_orient_matrix_UB_23      -0.0518379000
_diffrn_orient_matrix_UB_31      0.0694140000
_diffrn_orient_matrix_UB_32      0.0398605000
_diffrn_orient_matrix_UB_33      0.0005753000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23056
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.305
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+1.5816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4819
_reflns_number_total             6005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06360d2.cif
_cod_data_source_block           230107_al(qsal)2ncse
_cod_database_code               7135726
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Al N C Se O H Cl'
_chemical_oxdiff_usercomment     '100 K'
_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.
;
_diffrn_oxdiff_ac4_digest_frames
;
01499970dcdffde529aa66b0b7d99e8a8f0215501be
;
_diffrn_oxdiff_ac4_digest_hkl
;
0157034827d547c34cef006b47ff8dd7a06be5
;
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N),
 C00P(H00P), C00R(H00R), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018)
;
_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 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.652
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.30025(4) 0.81408(3) 0.24414(2) 0.02591(11) Uani 1 1 d . . . . .
Al02 Al 0.69685(9) 0.72292(7) 0.86594(6) 0.01278(19) Uani 1 1 d . . . . .
Cl03 Cl 0.67824(10) 0.92132(9) 0.51108(7) 0.0396(2) Uani 1 1 d . . . . .
Cl04 Cl 0.56092(12) 0.65121(9) 0.48255(8) 0.0471(3) Uani 1 1 d . . . . .
O005 O 0.8407(2) 0.70227(17) 0.95193(14) 0.0155(4) Uani 1 1 d . . . . .
O006 O 0.6062(2) 0.77815(17) 0.95500(14) 0.0163(4) Uani 1 1 d . . . . .
N007 N 0.5329(2) 0.7213(2) 0.76013(17) 0.0140(5) Uani 1 1 d . . . . .
N008 N 0.5809(2) 0.5473(2) 0.86683(17) 0.0130(5) Uani 1 1 d . . . . .
N009 N 0.8129(2) 0.8941(2) 0.84917(17) 0.0125(5) Uani 1 1 d . . . . .
N00A N 0.7916(2) 0.6862(2) 0.75037(17) 0.0131(5) Uani 1 1 d . . . . .
N00B N 0.1290(3) 0.7409(2) 0.4029(2) 0.0256(6) Uani 1 1 d . . . . .
C00C C 0.9694(3) 0.6266(3) 1.0764(2) 0.0157(6) Uani 1 1 d . . . . .
H00C H 1.0435 0.7023 1.0837 0.019 Uiso 1 1 calc R U . . .
C00D C 0.4305(3) 0.6087(3) 0.7432(2) 0.0145(6) Uani 1 1 d . . . . .
C00E C 0.8882(3) 0.9055(3) 0.7687(2) 0.0143(6) Uani 1 1 d . . . . .
C00F C 0.6115(3) 0.4718(3) 0.9294(2) 0.0154(6) Uani 1 1 d . . . . .
H00F H 0.5434 0.3935 0.9290 0.019 Uiso 1 1 calc R U . . .
C00G C 0.6514(3) 0.8803(3) 1.0136(2) 0.0150(6) Uani 1 1 d . . . . .
C00H C 0.8389(3) 0.9852(3) 0.9161(2) 0.0144(6) Uani 1 1 d . . . . .
H00H H 0.9108 1.0589 0.9092 0.017 Uiso 1 1 calc R U . . .
C00I C 0.7554(3) 0.4036(3) 1.0592(2) 0.0174(6) Uani 1 1 d . . . . .
H00I H 0.6825 0.3273 1.0537 0.021 Uiso 1 1 calc R U . . .
C00J C 0.4524(3) 0.5122(3) 0.7998(2) 0.0146(6) Uani 1 1 d . . . . .
C00K C 0.8482(3) 0.6119(3) 1.0064(2) 0.0135(6) Uani 1 1 d . . . . .
C00L C 0.8755(3) 0.7918(3) 0.7177(2) 0.0146(6) Uani 1 1 d . . . . .
C00M C 0.7776(3) 0.5784(3) 0.7039(2) 0.0154(6) Uani 1 1 d . . . . .
H00M H 0.7200 0.5058 0.7266 0.019 Uiso 1 1 calc R U . . .
C00N C 0.9671(3) 1.0138(3) 0.7362(2) 0.0189(7) Uani 1 1 d . . . . .
H00N H 0.9748 1.0911 0.7689 0.023 Uiso 1 1 calc R U . . .
C00O C 0.9449(3) 0.7873(3) 0.6361(2) 0.0167(6) Uani 1 1 d . . . . .
C00P C 1.0272(3) 0.8994(3) 0.6062(2) 0.0201(7) Uani 1 1 d . . . . .
H00P H 1.0767 0.8987 0.5526 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.1953(3) 0.7701(3) 0.3413(2) 0.0196(7) Uani 1 1 d . . . . .
C00R C 0.9824(3) 0.5337(3) 1.1342(2) 0.0190(7) Uani 1 1 d . . . . .
H00R H 1.0658 0.5461 1.1806 0.023 Uiso 1 1 calc R U . . .
C00S C 0.3066(3) 0.5894(3) 0.6732(2) 0.0184(6) Uani 1 1 d . . . . .
C00T C 0.7677(3) 0.9827(3) 0.9991(2) 0.0145(6) Uani 1 1 d . . . . .
C00U C 0.8125(3) 1.0874(3) 1.0671(2) 0.0184(7) Uani 1 1 d . . . . .
H00U H 0.8898 1.1554 1.0574 0.022 Uiso 1 1 calc R U . . .
C00V C 0.7383(3) 0.4972(3) 0.9982(2) 0.0148(6) Uani 1 1 d . . . . .
C00W C 0.9260(3) 0.6697(3) 0.5888(2) 0.0180(6) Uani 1 1 d . . . . .
H00W H 0.9703 0.6628 0.5334 0.022 Uiso 1 1 calc R U . . .
C00X C 0.8755(3) 0.4213(3) 1.1262(2) 0.0199(7) Uani 1 1 d . . . . .
H00X H 0.8859 0.3577 1.1667 0.024 Uiso 1 1 calc R U . . .
C00Y C 0.7466(3) 1.0929(3) 1.1467(2) 0.0222(7) Uani 1 1 d . . . . .
H00Y H 0.7793 1.1630 1.1929 0.027 Uiso 1 1 calc R U . . .
C00Z C 0.8438(3) 0.5658(3) 0.6228(2) 0.0195(7) Uani 1 1 d . . . . .
H00Z H 0.8317 0.4864 0.5920 0.023 Uiso 1 1 calc R U . . .
C010 C 0.5828(3) 0.8906(3) 1.0936(2) 0.0207(7) Uani 1 1 d . . . . .
H010 H 0.5022 0.8255 1.1027 0.025 Uiso 1 1 calc R U . . .
C011 C 0.2268(3) 0.3803(3) 0.7183(2) 0.0230(7) Uani 1 1 d . . . . .
H011 H 0.1571 0.3018 0.7102 0.028 Uiso 1 1 calc R U . . .
C012 C 1.0357(3) 1.0094(3) 0.6550(2) 0.0231(7) Uani 1 1 d . . . . .
H012 H 1.0892 1.0845 0.6332 0.028 Uiso 1 1 calc R U . . .
C013 C 0.3954(3) 0.8026(3) 0.6393(2) 0.0198(7) Uani 1 1 d . . . . .
H013 H 0.3858 0.8715 0.6049 0.024 Uiso 1 1 calc R U . . .
C014 C 0.3502(3) 0.3986(3) 0.7860(2) 0.0197(7) Uani 1 1 d . . . . .
H014 H 0.3637 0.3326 0.8227 0.024 Uiso 1 1 calc R U . . .
C015 C 0.6302(3) 0.9936(3) 1.1592(2) 0.0221(7) Uani 1 1 d . . . . .
H015 H 0.5833 0.9974 1.2138 0.027 Uiso 1 1 calc R U . . .
C016 C 0.2037(3) 0.4726(3) 0.6631(2) 0.0216(7) Uani 1 1 d . . . . .
H016 H 0.1185 0.4579 0.6182 0.026 Uiso 1 1 calc R U . . .
C017 C 0.5146(3) 0.8145(3) 0.7098(2) 0.0185(7) Uani 1 1 d . . . . .
H017 H 0.5852 0.8924 0.7221 0.022 Uiso 1 1 calc R U . . .
C018 C 0.2934(3) 0.6914(3) 0.6205(2) 0.0211(7) Uani 1 1 d . . . . .
H018 H 0.2132 0.6821 0.5719 0.025 Uiso 1 1 calc R U . . .
C019 C 0.5761(6) 0.7936(4) 0.4337(3) 0.0670(15) Uani 1 1 d . . . . .
H01A H 0.6176 0.7939 0.3728 0.080 Uiso 1 1 calc R U . . .
H01B H 0.4801 0.8019 0.4157 0.080 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 0.0033 0.0016 '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 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Al02 O006 97.30(10) . . ?
O005 Al02 N007 171.60(10) . . ?
O005 Al02 N008 92.55(10) . . ?
O005 Al02 N009 90.37(10) . . ?
O005 Al02 N00A 90.56(10) . . ?
O006 Al02 N007 88.57(10) . . ?
O006 Al02 N008 93.19(10) . . ?
O006 Al02 N009 92.11(10) . . ?
O006 Al02 N00A 169.34(10) . . ?
N007 Al02 N00A 84.41(10) . . ?
N008 Al02 N007 81.09(10) . . ?
N008 Al02 N00A 93.63(10) . . ?
N009 Al02 N007 95.42(10) . . ?
N009 Al02 N008 173.57(10) . . ?
N009 Al02 N00A 80.61(10) . . ?
C00K O005 Al02 131.33(19) . . ?
C00G O006 Al02 128.52(18) . . ?
C00D N007 Al02 113.22(19) . . ?
C017 N007 Al02 127.9(2) . . ?
C017 N007 C00D 118.9(3) . . ?
C00F N008 Al02 123.9(2) . . ?
C00F N008 C00J 121.2(2) . . ?
C00J N008 Al02 114.70(18) . . ?
C00E N009 Al02 115.11(18) . . ?
C00H N009 Al02 122.6(2) . . ?
C00H N009 C00E 121.2(2) . . ?
C00L N00A Al02 112.86(18) . . ?
C00M N00A Al02 128.6(2) . . ?
C00M N00A C00L 118.5(2) . . ?
C00K C00C H00C 119.4 . . ?
C00R C00C H00C 119.4 . . ?
C00R C00C C00K 121.2(3) . . ?
N007 C00D C00J 117.3(3) . . ?
N007 C00D C00S 121.8(3) . . ?
C00J C00D C00S 121.0(3) . . ?
C00L C00E N009 114.1(2) . . ?
C00N C00E N009 126.9(3) . . ?
C00N C00E C00L 119.0(3) . . ?
N008 C00F H00F 117.2 . . ?
N008 C00F C00V 125.5(3) . . ?
C00V C00F H00F 117.2 . . ?
O006 C00G C00T 122.9(3) . . ?
O006 C00G C010 119.1(3) . . ?
C010 C00G C00T 117.9(3) . . ?
N009 C00H H00H 117.4 . . ?
N009 C00H C00T 125.1(3) . . ?
C00T C00H H00H 117.4 . . ?
C00V C00I H00I 119.5 . . ?
C00X C00I H00I 119.5 . . ?
C00X C00I C00V 121.0(3) . . ?
C00D C00J N008 113.7(2) . . ?
C014 C00J N008 127.5(3) . . ?
C014 C00J C00D 118.7(3) . . ?
O005 C00K C00C 119.3(3) . . ?
O005 C00K C00V 123.0(3) . . ?
C00C C00K C00V 117.7(3) . . ?
N00A C00L C00E 117.1(3) . . ?
N00A C00L C00O 121.8(3) . . ?
C00E C00L C00O 121.0(3) . . ?
N00A C00M H00M 118.4 . . ?
N00A C00M C00Z 123.2(3) . . ?
C00Z C00M H00M 118.4 . . ?
C00E C00N H00N 120.0 . . ?
C00E C00N C012 120.0(3) . . ?
C012 C00N H00N 120.0 . . ?
C00L C00O C00W 117.4(3) . . ?
C00P C00O C00L 118.5(3) . . ?
C00P C00O C00W 124.1(3) . . ?
C00O C00P H00P 120.1 . . ?
C012 C00P C00O 119.9(3) . . ?
C012 C00P H00P 120.1 . . ?
N00B C00Q Se01 179.2(3) . . ?
C00C C00R H00R 119.4 . . ?
C00C C00R C00X 121.2(3) . . ?
C00X C00R H00R 119.4 . . ?
C016 C00S C00D 118.3(3) . . ?
C016 C00S C018 124.7(3) . . ?
C018 C00S C00D 117.0(3) . . ?
C00G C00T C00H 122.5(3) . . ?
C00U C00T C00G 119.4(3) . . ?
C00U C00T C00H 118.1(3) . . ?
C00T C00U H00U 119.4 . . ?
C00Y C00U C00T 121.3(3) . . ?
C00Y C00U H00U 119.4 . . ?
C00F C00V C00K 122.5(3) . . ?
C00I C00V C00F 118.0(3) . . ?
C00I C00V C00K 119.4(3) . . ?
C00O C00W H00W 120.0 . . ?
C00Z C00W C00O 120.0(3) . . ?
C00Z C00W H00W 120.0 . . ?
C00I C00X C00R 119.3(3) . . ?
C00I C00X H00X 120.3 . . ?
C00R C00X H00X 120.3 . . ?
C00U C00Y H00Y 120.4 . . ?
C00U C00Y C015 119.1(3) . . ?
C015 C00Y H00Y 120.4 . . ?
C00M C00Z H00Z 120.5 . . ?
C00W C00Z C00M 119.0(3) . . ?
C00W C00Z H00Z 120.5 . . ?
C00G C010 H010 119.4 . . ?
C015 C010 C00G 121.2(3) . . ?
C015 C010 H010 119.4 . . ?
C014 C011 H011 119.1 . . ?
C016 C011 H011 119.1 . . ?
C016 C011 C014 121.8(3) . . ?
C00N C012 H012 119.2 . . ?
C00P C012 C00N 121.6(3) . . ?
C00P C012 H012 119.2 . . ?
C017 C013 H013 120.3 . . ?
C018 C013 H013 120.3 . . ?
C018 C013 C017 119.3(3) . . ?
C00J C014 C011 120.2(3) . . ?
C00J C014 H014 119.9 . . ?
C011 C014 H014 119.9 . . ?
C00Y C015 H015 119.5 . . ?
C010 C015 C00Y 121.0(3) . . ?
C010 C015 H015 119.5 . . ?
C00S C016 H016 120.0 . . ?
C011 C016 C00S 119.9(3) . . ?
C011 C016 H016 120.0 . . ?
N007 C017 C013 122.7(3) . . ?
N007 C017 H017 118.6 . . ?
C013 C017 H017 118.6 . . ?
C00S C018 H018 119.9 . . ?
C013 C018 C00S 120.3(3) . . ?
C013 C018 H018 119.9 . . ?
Cl03 C019 Cl04 114.9(2) . . ?
Cl03 C019 H01A 108.5 . . ?
Cl03 C019 H01B 108.5 . . ?
Cl04 C019 H01A 108.5 . . ?
Cl04 C019 H01B 108.5 . . ?
H01A C019 H01B 107.5 . . ?
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
Se01 C00Q 1.817(3) . ?
Al02 O005 1.810(2) . ?
Al02 O006 1.823(2) . ?
Al02 N007 2.035(3) . ?
Al02 N008 1.995(2) . ?
Al02 N009 1.994(2) . ?
Al02 N00A 2.059(2) . ?
Cl03 C019 1.736(5) . ?
Cl04 C019 1.748(5) . ?
O005 C00K 1.308(3) . ?
O006 C00G 1.315(3) . ?
N007 C00D 1.375(4) . ?
N007 C017 1.329(4) . ?
N008 C00F 1.307(4) . ?
N008 C00J 1.419(4) . ?
N009 C00E 1.419(3) . ?
N009 C00H 1.304(4) . ?
N00A C00L 1.381(4) . ?
N00A C00M 1.322(4) . ?
N00B C00Q 1.152(4) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.406(4) . ?
C00C C00R 1.370(4) . ?
C00D C00J 1.418(4) . ?
C00D C00S 1.419(4) . ?
C00E C00L 1.412(4) . ?
C00E C00N 1.383(4) . ?
C00F H00F 0.9500 . ?
C00F C00V 1.424(4) . ?
C00G C00T 1.429(4) . ?
C00G C010 1.401(4) . ?
C00H H00H 0.9500 . ?
C00H C00T 1.432(4) . ?
C00I H00I 0.9500 . ?
C00I C00V 1.413(4) . ?
C00I C00X 1.370(4) . ?
C00J C014 1.381(4) . ?
C00K C00V 1.428(4) . ?
C00L C00O 1.414(4) . ?
C00M H00M 0.9500 . ?
C00M C00Z 1.404(4) . ?
C00N H00N 0.9500 . ?
C00N C012 1.405(4) . ?
C00O C00P 1.412(4) . ?
C00O C00W 1.414(4) . ?
C00P H00P 0.9500 . ?
C00P C012 1.372(4) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.397(4) . ?
C00S C016 1.411(4) . ?
C00S C018 1.418(4) . ?
C00T C00U 1.410(4) . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.370(4) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.369(4) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C015 1.402(4) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C015 1.377(4) . ?
C011 H011 0.9500 . ?
C011 C014 1.400(4) . ?
C011 C016 1.371(4) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C017 1.400(4) . ?
C013 C018 1.363(4) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H01A 0.9900 . ?
C019 H01B 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
Al02 O005 C00K C00C -172.2(2) . . . . ?
Al02 O005 C00K C00V 8.0(4) . . . . ?
Al02 O006 C00G C00T 17.1(4) . . . . ?
Al02 O006 C00G C010 -163.4(2) . . . . ?
Al02 N007 C00D C00J 0.0(3) . . . . ?
Al02 N007 C00D C00S 179.0(2) . . . . ?
Al02 N007 C017 C013 -178.9(2) . . . . ?
Al02 N008 C00F C00V -7.8(4) . . . . ?
Al02 N008 C00J C00D 0.7(3) . . . . ?
Al02 N008 C00J C014 -178.3(2) . . . . ?
Al02 N009 C00E C00L -4.0(3) . . . . ?
Al02 N009 C00E C00N 174.6(2) . . . . ?
Al02 N009 C00H C00T -13.3(4) . . . . ?
Al02 N00A C00L C00E 2.3(3) . . . . ?
Al02 N00A C00L C00O -177.1(2) . . . . ?
Al02 N00A C00M C00Z 177.2(2) . . . . ?
O005 Al02 O006 C00G 64.4(2) . . . . ?
O005 C00K C00V C00F 0.2(4) . . . . ?
O005 C00K C00V C00I 179.3(3) . . . . ?
O006 Al02 O005 C00K 81.9(2) . . . . ?
O006 C00G C00T C00H 3.8(5) . . . . ?
O006 C00G C00T C00U -178.0(3) . . . . ?
O006 C00G C010 C015 177.2(3) . . . . ?
N007 Al02 O006 C00G -121.7(2) . . . . ?
N007 C00D C00J N008 -0.4(4) . . . . ?
N007 C00D C00J C014 178.7(3) . . . . ?
N007 C00D C00S C016 -177.3(3) . . . . ?
N007 C00D C00S C018 0.6(4) . . . . ?
N008 Al02 O005 C00K -11.6(3) . . . . ?
N008 Al02 O006 C00G 157.3(2) . . . . ?
N008 C00F C00V C00I -178.6(3) . . . . ?
N008 C00F C00V C00K 0.4(4) . . . . ?
N008 C00J C014 C011 178.1(3) . . . . ?
N009 Al02 O005 C00K 174.1(2) . . . . ?
N009 Al02 O006 C00G -26.3(2) . . . . ?
N009 C00E C00L N00A 1.0(4) . . . . ?
N009 C00E C00L C00O -179.6(3) . . . . ?
N009 C00E C00N C012 -180.0(3) . . . . ?
N009 C00H C00T C00G -4.4(5) . . . . ?
N009 C00H C00T C00U 177.4(3) . . . . ?
N00A Al02 O005 C00K -105.3(2) . . . . ?
N00A Al02 O006 C00G -72.9(6) . . . . ?
N00A C00L C00O C00P 179.1(3) . . . . ?
N00A C00L C00O C00W -0.3(4) . . . . ?
N00A C00M C00Z C00W -0.7(5) . . . . ?
C00C C00K C00V C00F -179.5(3) . . . . ?
C00C C00K C00V C00I -0.5(4) . . . . ?
C00C C00R C00X C00I 0.0(4) . . . . ?
C00D N007 C017 C013 -0.5(4) . . . . ?
C00D C00J C014 C011 -0.8(4) . . . . ?
C00D C00S C016 C011 -1.8(4) . . . . ?
C00D C00S C018 C013 -1.4(4) . . . . ?
C00E N009 C00H C00T 179.3(3) . . . . ?
C00E C00L C00O C00P -0.2(4) . . . . ?
C00E C00L C00O C00W -179.7(3) . . . . ?
C00E C00N C012 C00P -0.3(5) . . . . ?
C00F N008 C00J C00D 174.8(2) . . . . ?
C00F N008 C00J C014 -4.3(4) . . . . ?
C00G C00T C00U C00Y -0.1(5) . . . . ?
C00G C010 C015 C00Y 1.6(5) . . . . ?
C00H N009 C00E C00L 164.2(3) . . . . ?
C00H N009 C00E C00N -17.1(4) . . . . ?
C00H C00T C00U C00Y 178.2(3) . . . . ?
C00J N008 C00F C00V 178.7(3) . . . . ?
C00J C00D C00S C016 1.6(4) . . . . ?
C00J C00D C00S C018 179.6(3) . . . . ?
C00K C00C C00R C00X -0.4(4) . . . . ?
C00L N00A C00M C00Z -0.1(4) . . . . ?
C00L C00E C00N C012 -1.4(4) . . . . ?
C00L C00O C00P C012 -1.5(5) . . . . ?
C00L C00O C00W C00Z -0.4(4) . . . . ?
C00M N00A C00L C00E 179.9(3) . . . . ?
C00M N00A C00L C00O 0.6(4) . . . . ?
C00N C00E C00L N00A -177.7(3) . . . . ?
C00N C00E C00L C00O 1.6(4) . . . . ?
C00O C00P C012 C00N 1.7(5) . . . . ?
C00O C00W C00Z C00M 0.9(4) . . . . ?
C00P C00O C00W C00Z -179.8(3) . . . . ?
C00R C00C C00K O005 -179.2(3) . . . . ?
C00R C00C C00K C00V 0.6(4) . . . . ?
C00S C00D C00J N008 -179.4(2) . . . . ?
C00S C00D C00J C014 -0.3(4) . . . . ?
C00T C00G C010 C015 -3.3(5) . . . . ?
C00T C00U C00Y C015 -1.6(5) . . . . ?
C00U C00Y C015 C010 0.9(5) . . . . ?
C00V C00I C00X C00R 0.1(4) . . . . ?
C00W C00O C00P C012 177.9(3) . . . . ?
C00X C00I C00V C00F 179.2(3) . . . . ?
C00X C00I C00V C00K 0.1(4) . . . . ?
C010 C00G C00T C00H -175.7(3) . . . . ?
C010 C00G C00T C00U 2.5(4) . . . . ?
C014 C011 C016 C00S 0.7(5) . . . . ?
C016 C00S C018 C013 176.4(3) . . . . ?
C016 C011 C014 C00J 0.7(5) . . . . ?
C017 N007 C00D C00J -178.7(3) . . . . ?
C017 N007 C00D C00S 0.3(4) . . . . ?
C017 C013 C018 C00S 1.2(4) . . . . ?
C018 C00S C016 C011 -179.6(3) . . . . ?
C018 C013 C017 N007 -0.3(4) . . . . ?
