#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:55:55 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706540.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_7706540
loop_
_publ_author_name
'Mikhaylov, Vladimir N.'
'Kazakov, Igor V.'
'Parfeniuk, Tatiana N.'
'Khoroshilova, Olesya V.'
'Scheer, Manfred'
'Timoshkin, Alexey Y.'
'Balova, Irina A.'
_publ_section_title
;
 The carbene transfer to strong Lewis acids: copper is better than silver.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2872
_journal_page_last               2879
_journal_paper_doi               10.1039/d1dt00235j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C27 H36 Al Cl3 N2'
_chemical_formula_sum            'C27 H36 Al Cl3 N2'
_chemical_formula_weight         521.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.2615(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.49269(12)
_cell_length_b                   19.41043(12)
_cell_length_c                   19.28026(14)
_cell_measurement_reflns_used    26123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7820
_cell_measurement_theta_min      2.3040
_cell_volume                     5712.15(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -33.00   0.50    0.20    --  -38.82 -37.00 -36.00  144
  2  ω    -53.00 -28.00   0.50    0.20    --  -38.82  37.00 119.00   50
  3  ω     25.00 104.00   0.50    0.20    --   38.82  37.00 119.00  158
  4  ω     -4.00  39.00   0.50    0.20    --   38.82 -37.00 -36.00   86
  5  ω    100.00 125.00   0.50    0.62    --  107.00  37.00 119.00   50
  6  ω     41.00 122.00   0.50    0.62    --  107.00 -37.00 -36.00  162
  7  ω    -60.00 -14.00   0.50    0.20    --  -38.82  65.00  60.00   92
  8  ω    -51.00 -26.00   0.50    0.20    --  -38.82 -54.00 -60.00   50
  9  ω   -103.00 -57.00   0.50    0.20    --  -38.82 -54.00 -60.00   92
 10  ω    -56.00 -18.00   0.50    0.20    --  -38.82 -77.00-180.00   76
 11  ω    -17.00  23.00   0.50    0.20    --  -38.82  65.00 -90.00   80
 12  ω    -62.00 -26.00   0.50    0.20    --  -38.82  65.00 -90.00   72
 13  ω   -105.00 -31.00   0.50    0.20    --  -38.82 -77.00  90.00  148
 14  ω    -98.00 -73.00   0.50    0.20    --  -38.82 -77.00-180.00   50
 15  ω    -59.00  23.00   0.50    0.20    --  -38.82  54.00-120.00  164
 16  ω     -4.00  21.00   0.50    0.20    --  -38.82  37.00 119.00   50
 17  ω     -1.00  24.00   0.50    0.20    --  -38.82  65.00  60.00   50
 18  ω     20.00  51.00   0.50    0.20    --   38.82 -32.00  90.00   62
 19  ω    -21.00   5.00   0.50    0.20    --   38.82 -32.00  90.00   52
 20  ω     19.00  90.00   0.50    0.20    --   38.82  21.00 -90.00  142
 21  ω     46.00  96.00   0.50    0.20    --   38.82-138.00-150.00  100
 22  ω     93.00 157.00   0.50    0.62    --  107.00  30.00  90.00  128
 23  ω     92.00 157.00   0.50    0.62    --  107.00  37.00  30.00  130
 24  ω    121.00 156.00   0.50    0.62    --  107.00 111.00  60.00   70
 25  ω     57.00 110.00   0.50    0.62    --  107.00-111.00  30.00  106
 26  ω     98.00 124.00   0.50    0.62    --  107.00 -53.00-120.00   52
 27  ω     46.00  72.00   0.50    0.62    --  107.00 -53.00-120.00   52
 28  ω     42.00 127.00   0.50    0.62    --  107.00 -61.00 150.00  170
 29  ω     58.00 108.00   0.50    0.62    --  107.00 -93.00-180.00  100
 30  ω     65.00 131.00   0.50    0.62    --  107.00 -69.00   0.00  132
 31  ω     40.00 122.00   0.50    0.62    --  107.00 -22.00-180.00  164
 32  ω     42.00 117.00   0.50    0.62    --  107.00 -45.00 150.00  150
 33  ω     91.00 152.00   0.50    0.62    --  107.00  45.00 120.00  122
 34  ω     94.00 131.00   0.50    0.62    --  107.00  30.00   0.00   74
 35  ω    104.00 129.00   0.50    0.62    --  107.00 -77.00 -60.00   50
 36  ω     43.00  68.00   0.50    0.62    --  107.00 -77.00 -60.00   50
 37  ω    106.00 142.00   0.50    0.62    --  107.00  53.00 150.00   72
 38  ω     56.00  95.00   0.50    0.62    --  107.00 -93.00 -30.00   78
 39  ω     13.00  45.00   0.50    0.20    --   38.82  77.00-150.00   64
 40  ω     -8.00  18.00   0.50    0.20    --  -38.82  77.00  30.00   52
 41  ω    -49.00 -23.00   0.50    0.20    --  -38.82 -43.00-180.00   52
 42  ω    -51.00 -25.00   0.50    0.20    --  -38.82  32.00-150.00   52
 43  ω     -4.00  22.00   0.50    0.20    --  -38.82  32.00-150.00   52
 44  ω    -64.00 -39.00   0.50    0.20    --  -38.82  77.00  30.00   50
 45  ω     73.00  99.00   0.50    0.20    --   38.82  77.00 -60.00   52
 46  ω     56.00 105.00   0.50    0.20    --   38.82  77.00-180.00   98
 47  ω     34.00  60.00   0.50    0.20    --   38.82  77.00 -60.00   52
 48  ω     34.00  88.00   0.50    0.20    --   38.82  43.00 -90.00  108
 49  ω     19.00  51.00   0.50    0.20    --   38.82  54.00 -30.00   64
 50  ω     24.00  49.00   0.50    0.20    --   38.82  43.00   0.00   50
 51  ω     14.00  64.00   0.50    0.20    --   38.82  77.00-120.00  100
 52  ω     35.00  61.00   0.50    0.20    --   38.82  54.00 -60.00   52
 53  ω     82.00 107.00   0.50    0.62    --  107.00  73.00-161.36   50
 54  ω     61.00 119.00   0.50    0.62    --  107.00 -37.00-120.00  116
 55  ω    116.00 155.00   0.50    0.62    --  107.00  77.00-180.00   78
 56  ω     80.00 138.00   0.50    0.62    --  107.00  77.00-120.00  116
 57  ω     85.00 111.00   0.50    0.62    --  107.00  61.00 150.00   52
 58  ω     80.00 111.00   0.50    0.62    --  107.00  77.00-180.00   62
 59  ω    114.00 157.00   0.50    0.62    --  107.00  71.00 159.16   86
 60  ω    132.00 147.50   0.50    0.62    --  107.00  54.00-119.23   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.848
_diffrn_reflns_theta_min         2.895
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²+2.9241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10267
_reflns_number_total             11506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00235j2.cif
_cod_data_source_block           kaz_iprcucl_alcl3_colorless_prizm
_cod_depositor_comments
'Adding full bibliography for 7706540--7706543.cif.'
_cod_original_cell_volume        5712.14(8)
_cod_database_code               7706540
_shelx_shelxl_version_number     2014/7
_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.
;
_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 Ternary CH refined with riding coordinates:
 C10A(H10A), C10(H10), C25A(H25A), C25(H25), C13A(H13A), C13(H13), C22(H22),
 C22A(H22A)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C6A(H6A), C7(H7), C20(H20), C8A(H8A), C2A(H2A), C3A(H3A), C20A(H20A),
 C18A(H18A), C3(H3), C8(H8), C7A(H7A), C2(H2), C19(H19), C18(H18), C19A(H19A)
2.c Idealised Me refined as rotating group:
 C11(H11D,H11E,H11F), C15A(H15A,H15B,H15C), C27(H27D,H27E,H27F), C23A(H23A,
 H23B,H23C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C26(H26D,H26E,H26F),
 C14A(H14A,H14B,H14C), C23(H23D,H23E,H23F), C24(H24D,H24E,H24F), C12A(H12A,H12B,
 H12C), C24A(H24A,H24B,H24C), C14(H14D,H14E,H14F), C12(H12D,H12E,H12F),
 C15(H15D,H15E,H15F), C11A(H11A,H11B,H11C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2A Cl 1.07714(2) 0.27907(2) 0.81068(2) 0.02229(9) Uani 1 1 d . . . . .
Cl3 Cl 0.43113(2) 0.85518(2) 0.76772(2) 0.02264(9) Uani 1 1 d . . . . .
Cl2 Cl 0.41495(2) 0.69451(2) 0.68383(2) 0.02463(9) Uani 1 1 d . . . . .
Cl1 Cl 0.53227(3) 0.71672(2) 0.87663(2) 0.02671(9) Uani 1 1 d . . . . .
Cl1A Cl 1.06095(2) 0.12723(2) 0.71296(2) 0.02380(9) Uani 1 1 d . . . . .
Cl3A Cl 0.96327(2) 0.27402(2) 0.61370(2) 0.02409(9) Uani 1 1 d . . . . .
Al1A Al 0.99449(3) 0.22040(2) 0.71656(3) 0.01561(10) Uani 1 1 d . . . . .
Al1 Al 0.49854(3) 0.76132(2) 0.76912(2) 0.01594(10) Uani 1 1 d . . . . .
N2A N 0.81830(8) 0.24998(6) 0.72710(7) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.66552(8) 0.72439(6) 0.74647(7) 0.0168(3) Uani 1 1 d . . . . .
N1A N 0.84973(8) 0.14242(6) 0.74542(7) 0.0162(3) Uani 1 1 d . . . . .
N1 N 0.63216(8) 0.83030(7) 0.71751(7) 0.0178(3) Uani 1 1 d . . . . .
C16A C 0.82315(9) 0.32421(8) 0.71977(8) 0.0157(3) Uani 1 1 d . . . . .
C17A C 0.85901(9) 0.36303(8) 0.78592(9) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.49753(10) 0.98576(8) 0.64035(9) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.4513 1.0008 0.5960 0.024 Uiso 1 1 calc R . . . .
C5A C 0.95846(9) 0.06246(8) 0.82861(8) 0.0174(3) Uani 1 1 d . . . . .
C9A C 0.86489(10) 0.02746(8) 0.70036(8) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.52681(10) 0.91791(8) 0.64519(9) 0.0176(3) Uani 1 1 d . . . . .
C1A C 0.88104(9) 0.20298(8) 0.73098(8) 0.0147(3) Uani 1 1 d . . . . .
C17 C 0.63610(9) 0.60174(8) 0.71934(9) 0.0182(3) Uani 1 1 d . . . . .
C6A C 0.99340(10) -0.00366(8) 0.84080(9) 0.0202(3) Uani 1 1 d . . . . .
H6A H 1.0370 -0.0150 0.8882 0.024 Uiso 1 1 calc R . . . .
C4 C 0.59556(10) 0.89890(8) 0.71131(9) 0.0168(3) Uani 1 1 d . . . . .
C21A C 0.78594(9) 0.35357(8) 0.64833(9) 0.0176(3) Uani 1 1 d . . . . .
C4A C 0.89309(9) 0.07584(8) 0.75816(8) 0.0160(3) Uani 1 1 d . . . . .
C16 C 0.66915(9) 0.65380(8) 0.77278(9) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.60638(9) 0.77375(8) 0.74482(8) 0.0155(3) Uani 1 1 d . . . . .
C21 C 0.71136(10) 0.64158(8) 0.84988(9) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.53436(11) 1.03166(8) 0.69875(9) 0.0215(3) Uani 1 1 d . . . . .
H7 H 0.5136 1.0777 0.6941 0.026 Uiso 1 1 calc R . . . .
C9 C 0.63398(10) 0.94360(8) 0.77190(9) 0.0189(3) Uani 1 1 d . . . . .
C20 C 0.71912(10) 0.57262(9) 0.87256(9) 0.0234(3) Uani 1 1 d . . . . .
H20 H 0.7466 0.5618 0.9243 0.028 Uiso 1 1 calc R . . . .
C10A C 0.99147(11) 0.11653(9) 0.89014(9) 0.0235(3) Uani 1 1 d . . . . .
H10A H 0.9726 0.1627 0.8664 0.028 Uiso 1 1 calc R . . . .
C10 C 0.48389(11) 0.86861(9) 0.58019(9) 0.0232(3) Uani 1 1 d . . . . .
H10 H 0.5104 0.8220 0.5954 0.028 Uiso 1 1 calc R . . . .
C25A C 0.73971(10) 0.31149(9) 0.57790(9) 0.0213(3) Uani 1 1 d . . . . .
H25A H 0.7650 0.2640 0.5866 0.026 Uiso 1 1 calc R . . . .
C25 C 0.75060(10) 0.69905(9) 0.90621(9) 0.0233(3) Uani 1 1 d . . . . .
H25 H 0.7122 0.7405 0.8886 0.028 Uiso 1 1 calc R . . . .
C8A C 0.90327(10) -0.03774(8) 0.71565(9) 0.0211(3) Uani 1 1 d . . . . .
H8A H 0.8860 -0.0719 0.6776 0.025 Uiso 1 1 calc R . . . .
C2A C 0.76845(10) 0.15128(8) 0.74966(10) 0.0219(3) Uani 1 1 d . . . . .
H2A H 0.7333 0.1165 0.7589 0.026 Uiso 1 1 calc R . . . .
C3A C 0.74887(10) 0.21888(8) 0.73817(9) 0.0215(3) Uani 1 1 d . . . . .
H3A H 0.6972 0.2409 0.7378 0.026 Uiso 1 1 calc R . . . .
C13A C 0.79833(10) 0.04355(8) 0.62226(9) 0.0209(3) Uani 1 1 d . . . . .
H13A H 0.7755 0.0912 0.6230 0.025 Uiso 1 1 calc R . . . .
C20A C 0.78813(10) 0.42539(8) 0.64433(10) 0.0227(3) Uani 1 1 d . . . . .
H20A H 0.7642 0.4474 0.5968 0.027 Uiso 1 1 calc R . . . .
C18A C 0.85934(10) 0.43444(9) 0.77802(10) 0.0245(3) Uani 1 1 d . . . . .
H18A H 0.8839 0.4625 0.8214 0.029 Uiso 1 1 calc R . . . .
C3 C 0.72672(10) 0.75001(9) 0.72045(10) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.7744 0.7255 0.7162 0.027 Uiso 1 1 calc R . . . .
C8 C 0.60141(10) 1.01071(8) 0.76399(9) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.6256 1.0425 0.8040 0.026 Uiso 1 1 calc R . . . .
C7A C 0.96601(10) -0.05343(8) 0.78520(9) 0.0221(3) Uani 1 1 d . . . . .
H7A H 0.9904 -0.0984 0.7949 0.027 Uiso 1 1 calc R . . . .
C13 C 0.70636(11) 0.92102(9) 0.84465(9) 0.0244(3) Uani 1 1 d . . . . .
H13 H 0.7254 0.8737 0.8367 0.029 Uiso 1 1 calc R . . . .
C2 C 0.70595(10) 0.81653(9) 0.70222(10) 0.0236(3) Uani 1 1 d . . . . .
H2 H 0.7361 0.8479 0.6827 0.028 Uiso 1 1 calc R . . . .
C19 C 0.68762(11) 0.51999(9) 0.82107(10) 0.0251(3) Uani 1 1 d . . . . .
H19 H 0.6943 0.4735 0.8378 0.030 Uiso 1 1 calc R . . . .
C18 C 0.64649(10) 0.53403(8) 0.74555(10) 0.0232(3) Uani 1 1 d . . . . .
H18 H 0.6250 0.4971 0.7110 0.028 Uiso 1 1 calc R . . . .
C19A C 0.82447(11) 0.46504(9) 0.70816(10) 0.0259(4) Uani 1 1 d . . . . .
H19A H 0.8255 0.5138 0.7040 0.031 Uiso 1 1 calc R . . . .
C22 C 0.59249(11) 0.61636(9) 0.63558(9) 0.0247(3) Uani 1 1 d . . . . .
H22 H 0.5709 0.6650 0.6293 0.030 Uiso 1 1 calc R . . . .
C22A C 0.89192(11) 0.33006(9) 0.86337(9) 0.0249(3) Uani 1 1 d . . . . .
H22A H 0.9103 0.2818 0.8585 0.030 Uiso 1 1 calc R . . . .
C11 C 0.38505(11) 0.86300(9) 0.56111(10) 0.0267(4) Uani 1 1 d . . . . .
H11D H 0.3747 0.8449 0.6045 0.040 Uiso 1 1 calc GR . . . .
H11E H 0.3590 0.8318 0.5184 0.040 Uiso 1 1 calc GR . . . .
H11F H 0.3582 0.9087 0.5482 0.040 Uiso 1 1 calc GR . . . .
C15A C 0.84272(12) 0.04212(11) 0.56520(9) 0.0312(4) Uani 1 1 d . . . . .
H15A H 0.8910 0.0754 0.5800 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.7998 0.0542 0.5155 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.8657 -0.0042 0.5637 0.047 Uiso 1 1 calc GR . . . .
C27 C 0.75578(12) 0.68171(11) 0.98557(10) 0.0332(4) Uani 1 1 d . . . . .
H27D H 0.6990 0.6641 0.9830 0.050 Uiso 1 1 calc GR . . . .
H27E H 0.7707 0.7233 1.0166 0.050 Uiso 1 1 calc GR . . . .
H27F H 0.8009 0.6466 1.0078 0.050 Uiso 1 1 calc GR . . . .
C23A C 0.81794(13) 0.32668(11) 0.89342(10) 0.0346(4) Uani 1 1 d . . . . .
H23A H 0.7991 0.3735 0.8991 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.8393 0.3034 0.9422 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.7683 0.3009 0.8581 0.052 Uiso 1 1 calc GR . . . .
C26A C 0.64170(11) 0.30600(10) 0.56358(10) 0.0307(4) Uani 1 1 d . . . . .
H26A H 0.6343 0.2794 0.6040 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.6110 0.2829 0.5156 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.6173 0.3523 0.5621 0.046 Uiso 1 1 calc GR . . . .
C27A C 0.75109(12) 0.34088(11) 0.50845(9) 0.0316(4) Uani 1 1 d . . . . .
H27A H 0.7166 0.3833 0.4928 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.7308 0.3071 0.4677 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.8131 0.3511 0.5204 0.047 Uiso 1 1 calc GR . . . .
C26 C 0.84191(12) 0.71826(11) 0.90879(11) 0.0341(4) Uani 1 1 d . . . . .
H26D H 0.8796 0.6774 0.9215 0.051 Uiso 1 1 calc GR . . . .
H26E H 0.8674 0.7539 0.9468 0.051 Uiso 1 1 calc GR . . . .
H26F H 0.8371 0.7357 0.8597 0.051 Uiso 1 1 calc GR . . . .
C14A C 0.72098(11) -0.00623(10) 0.59987(10) 0.0294(4) Uani 1 1 d . . . . .
H14A H 0.7418 -0.0532 0.5980 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.6781 0.0065 0.5504 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.6935 -0.0040 0.6368 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.51389(13) 0.56924(11) 0.59641(11) 0.0363(4) Uani 1 1 d . . . . .
H23D H 0.5341 0.5216 0.5980 0.054 Uiso 1 1 calc GR . . . .
H23E H 0.4844 0.5837 0.5441 0.054 Uiso 1 1 calc GR . . . .
H23F H 0.4728 0.5723 0.6220 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.65864(14) 0.60961(12) 0.59721(11) 0.0391(5) Uani 1 1 d . . . . .
H24D H 0.7096 0.6389 0.6231 0.059 Uiso 1 1 calc GR . . . .
H24E H 0.6310 0.6242 0.5448 0.059 Uiso 1 1 calc GR . . . .
H24F H 0.6775 0.5615 0.5993 0.059 Uiso 1 1 calc GR . . . .
C12A C 1.09138(12) 0.11676(10) 0.92694(10) 0.0338(4) Uani 1 1 d . . . . .
H12A H 1.1115 0.0734 0.9540 0.051 Uiso 1 1 calc GR . . . .
H12B H 1.1106 0.1554 0.9621 0.051 Uiso 1 1 calc GR . . . .
H12C H 1.1161 0.1217 0.8883 0.051 Uiso 1 1 calc GR . . . .
C24A C 0.97068(12) 0.36769(12) 0.92030(10) 0.0392(5) Uani 1 1 d . . . . .
H24A H 1.0170 0.3718 0.9004 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.9927 0.3416 0.9673 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.9527 0.4138 0.9296 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.67238(13) 0.91684(14) 0.90799(11) 0.0434(5) Uani 1 1 d . . . . .
H14D H 0.6536 0.9627 0.9172 0.065 Uiso 1 1 calc GR . . . .
H14E H 0.7192 0.9001 0.9536 0.065 Uiso 1 1 calc GR . . . .
H14F H 0.6226 0.8850 0.8938 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.50137(13) 0.89153(11) 0.51102(11) 0.0365(4) Uani 1 1 d . . . . .
H12D H 0.4786 0.9382 0.4968 0.055 Uiso 1 1 calc GR . . . .
H12E H 0.4721 0.8599 0.4694 0.055 Uiso 1 1 calc GR . . . .
H12F H 0.5646 0.8911 0.5226 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.78550(12) 0.96817(13) 0.86543(11) 0.0432(5) Uani 1 1 d . . . . .
H15D H 0.8046 0.9713 0.8232 0.065 Uiso 1 1 calc GR . . . .
H15E H 0.8332 0.9495 0.9092 0.065 Uiso 1 1 calc GR . . . .
H15F H 0.7698 1.0141 0.8773 0.065 Uiso 1 1 calc GR . . . .
C11A C 0.95096(17) 0.10667(14) 0.94856(14) 0.0568(7) Uani 1 1 d . . . . .
H11A H 0.8871 0.1110 0.9246 0.085 Uiso 1 1 calc GR . . . .
H11B H 0.9737 0.1418 0.9876 0.085 Uiso 1 1 calc GR . . . .
H11C H 0.9660 0.0608 0.9711 0.085 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Cl1A Al1A Cl2A 108.03(2) . . ?
Cl3A Al1A Cl2A 112.50(2) . . ?
Cl3A Al1A Cl1A 109.36(2) . . ?
C1A Al1A Cl2A 107.33(5) . . ?
C1A Al1A Cl1A 112.15(5) . . ?
C1A Al1A Cl3A 107.51(5) . . ?
Cl3 Al1 Cl2 109.14(2) . . ?
Cl1 Al1 Cl3 107.73(2) . . ?
Cl1 Al1 Cl2 111.03(3) . . ?
C1 Al1 Cl3 113.38(5) . . ?
C1 Al1 Cl2 105.20(5) . . ?
C1 Al1 Cl1 110.39(5) . . ?
C1A N2A C16A 126.99(12) . . ?
C1A N2A C3A 110.89(13) . . ?
C3A N2A C16A 121.87(12) . . ?
C1 N2 C16 127.35(12) . . ?
C1 N2 C3 110.79(13) . . ?
C3 N2 C16 121.85(12) . . ?
C1A N1A C4A 127.26(12) . . ?
C1A N1A C2A 110.95(12) . . ?
C2A N1A C4A 121.75(12) . . ?
C1 N1 C4 126.53(12) . . ?
C1 N1 C2 110.95(13) . . ?
C2 N1 C4 122.23(13) . . ?
C17A C16A N2A 117.62(13) . . ?
C21A C16A N2A 118.68(13) . . ?
C21A C16A C17A 123.51(14) . . ?
C16A C17A C22A 122.41(14) . . ?
C18A C17A C16A 116.86(15) . . ?
C18A C17A C22A 120.65(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C7 C6 C5 121.34(14) . . ?
C6A C5A C4A 116.90(14) . . ?
C6A C5A C10A 120.13(14) . . ?
C4A C5A C10A 122.97(14) . . ?
C4A C9A C8A 117.02(14) . . ?
C4A C9A C13A 123.30(14) . . ?
C8A C9A C13A 119.63(14) . . ?
C6 C5 C4 116.84(14) . . ?
C6 C5 C10 119.86(14) . . ?
C4 C5 C10 123.30(14) . . ?
N2A C1A Al1A 127.22(11) . . ?
N1A C1A Al1A 128.18(11) . . ?
N1A C1A N2A 104.59(12) . . ?
C16 C17 C22 122.80(14) . . ?
C18 C17 C16 116.99(14) . . ?
C18 C17 C22 120.19(15) . . ?
C5A C6A H6A 119.3 . . ?
C7A C6A C5A 121.35(14) . . ?
C7A C6A H6A 119.3 . . ?
C5 C4 N1 119.14(14) . . ?
C5 C4 C9 123.53(14) . . ?
C9 C4 N1 117.29(13) . . ?
C16A C21A C25A 123.04(14) . . ?
C20A C21A C16A 116.73(15) . . ?
C20A C21A C25A 120.12(14) . . ?
C5A C4A N1A 118.52(13) . . ?
C9A C4A N1A 118.04(13) . . ?
C9A C4A C5A 123.39(14) . . ?
C17 C16 N2 118.10(13) . . ?
C17 C16 C21 123.87(14) . . ?
C21 C16 N2 117.86(14) . . ?
N2 C1 Al1 126.74(11) . . ?
N1 C1 Al1 128.42(11) . . ?
N1 C1 N2 104.63(12) . . ?
C16 C21 C25 122.63(14) . . ?
C20 C21 C16 116.30(15) . . ?
C20 C21 C25 121.01(14) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.26(15) . . ?
C8 C7 H7 119.9 . . ?
C4 C9 C13 122.67(14) . . ?
C8 C9 C4 116.99(14) . . ?
C8 C9 C13 120.32(15) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.20(15) . . ?
C19 C20 H20 119.4 . . ?
C5A C10A H10A 107.7 . . ?
C5A C10A C12A 111.62(14) . . ?
C5A C10A C11A 111.23(15) . . ?
C12A C10A H10A 107.7 . . ?
C11A C10A H10A 107.7 . . ?
C11A C10A C12A 110.79(17) . . ?
C5 C10 H10 108.2 . . ?
C5 C10 C11 111.28(13) . . ?
C5 C10 C12 110.60(14) . . ?
C11 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C12 C10 C11 110.18(14) . . ?
C21A C25A H25A 108.0 . . ?
C21A C25A C26A 109.60(13) . . ?
C21A C25A C27A 113.27(14) . . ?
C26A C25A H25A 108.0 . . ?
C27A C25A H25A 108.0 . . ?
C27A C25A C26A 109.74(14) . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C27 113.49(15) . . ?
C21 C25 C26 110.40(14) . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 109.72(14) . . ?
C9A C8A H8A 119.4 . . ?
C7A C8A C9A 121.18(15) . . ?
C7A C8A H8A 119.4 . . ?
N1A C2A H2A 126.6 . . ?
C3A C2A N1A 106.74(13) . . ?
C3A C2A H2A 126.6 . . ?
N2A C3A H3A 126.6 . . ?
C2A C3A N2A 106.83(13) . . ?
C2A C3A H3A 126.6 . . ?
C9A C13A H13A 108.1 . . ?
C9A C13A C15A 110.12(13) . . ?
C9A C13A C14A 111.23(13) . . ?
C15A C13A H13A 108.1 . . ?
C14A C13A H13A 108.1 . . ?
C14A C13A C15A 111.11(14) . . ?
C21A C20A H20A 119.4 . . ?
C19A C20A C21A 121.22(16) . . ?
C19A C20A H20A 119.4 . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A C17A 121.07(15) . . ?
C19A C18A H18A 119.5 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 106.96(13) . . ?
C2 C3 H3 126.5 . . ?
C7 C8 C9 121.03(15) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C6A C7A H7A 119.9 . . ?
C8A C7A C6A 120.11(15) . . ?
C8A C7A H7A 119.9 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 110.80(14) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 C9 111.42(14) . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 111.12(16) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.67(14) . . ?
C3 C2 H2 126.7 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.84(15) . . ?
C18 C19 H19 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.78(16) . . ?
C19 C18 H18 119.6 . . ?
C20A C19A C18A 120.59(15) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 112.49(15) . . ?
C17 C22 C24 110.95(14) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 109.52(16) . . ?
C24 C22 H22 107.9 . . ?
C17A C22A H22A 108.0 . . ?
C17A C22A C23A 110.39(13) . . ?
C17A C22A C24A 113.13(15) . . ?
C23A C22A H22A 108.0 . . ?
C24A C22A H22A 108.0 . . ?
C24A C22A C23A 109.21(15) . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C22 C23 H23D 109.5 . . ?
C22 C23 H23E 109.5 . . ?
C22 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C22 C24 H24D 109.5 . . ?
C22 C24 H24E 109.5 . . ?
C22 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C10 C12 H12D 109.5 . . ?
C10 C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
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
Cl2A Al1A 2.1386(6) . ?
Cl3 Al1 2.1291(6) . ?
Cl2 Al1 2.1377(6) . ?
Cl1 Al1 2.1170(6) . ?
Cl1A Al1A 2.1295(6) . ?
Cl3A Al1A 2.1231(6) . ?
Al1A C1A 2.0216(15) . ?
Al1 C1 2.0180(15) . ?
N2A C16A 1.4529(19) . ?
N2A C1A 1.3601(18) . ?
N2A C3A 1.3808(19) . ?
N2 C16 1.4543(19) . ?
N2 C1 1.3590(19) . ?
N2 C3 1.3789(19) . ?
N1A C1A 1.3546(19) . ?
N1A C4A 1.4522(18) . ?
N1A C2A 1.3843(19) . ?
N1 C4 1.4480(19) . ?
N1 C1 1.3538(19) . ?
N1 C2 1.3825(19) . ?
C16A C17A 1.404(2) . ?
C16A C21A 1.399(2) . ?
C17A C18A 1.395(2) . ?
C17A C22A 1.523(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(2) . ?
C6 C7 1.383(2) . ?
C5A C6A 1.390(2) . ?
C5A C4A 1.402(2) . ?
C5A C10A 1.522(2) . ?
C9A C4A 1.396(2) . ?
C9A C8A 1.396(2) . ?
C9A C13A 1.522(2) . ?
C5 C4 1.397(2) . ?
C5 C10 1.522(2) . ?
C17 C16 1.398(2) . ?
C17 C18 1.395(2) . ?
C17 C22 1.525(2) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.385(2) . ?
C4 C9 1.399(2) . ?
C21A C25A 1.519(2) . ?
C21A C20A 1.397(2) . ?
C16 C21 1.402(2) . ?
C21 C20 1.399(2) . ?
C21 C25 1.520(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(2) . ?
C9 C8 1.395(2) . ?
C9 C13 1.522(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(2) . ?
C10A H10A 1.0000 . ?
C10A C12A 1.527(2) . ?
C10A C11A 1.524(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(2) . ?
C10 C12 1.533(2) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.537(2) . ?
C25A C27A 1.531(2) . ?
C25 H25 1.0000 . ?
C25 C27 1.537(2) . ?
C25 C26 1.534(2) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.382(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.349(2) . ?
C3A H3A 0.9500 . ?
C13A H13A 1.0000 . ?
C13A C15A 1.535(2) . ?
C13A C14A 1.527(2) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.381(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.382(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.348(2) . ?
C8 H8 0.9500 . ?
C7A H7A 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.527(2) . ?
C13 C15 1.518(2) . ?
C2 H2 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.381(2) . ?
C18 H18 0.9500 . ?
C19A H19A 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.532(3) . ?
C22 C24 1.538(2) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.538(2) . ?
C22A C24A 1.531(2) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
