#------------------------------------------------------------------------------
#$Date: 2020-07-09 09:17:13 +0300 (Thu, 09 Jul 2020) $
#$Revision: 254136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558545.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_1558545
loop_
_publ_author_name
'Hooper, Thomas'
'Brown, Ryan'
'Rekhroukh, Feriel'
'Garçon, Martí'
'White, Andrew J. P.'
'Costa, Paulo J.'
'Crimmin, Mark Richard'
_publ_section_title
;
 Catalyst Control of Selectivity in the C--O Bond Alumination of Biomass
 Derived Furans
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC01918F
_journal_year                    2020
_chemical_formula_moiety         '2(C34 H47 Al N2 O2), C7 H16'
_chemical_formula_sum            'C75 H110 Al2 N4 O4'
_chemical_formula_weight         1185.62
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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             2019-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                108.504(5)
_cell_angle_beta                 93.588(5)
_cell_angle_gamma                112.988(6)
_cell_formula_units_Z            2
_cell_length_a                   13.6025(8)
_cell_length_b                   17.2522(10)
_cell_length_c                   17.7358(9)
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.0510
_cell_measurement_theta_min      2.6490
_cell_volume                     3549.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  52.00   1.00   89.45    --  -13.18  77.00 -60.00   92
  2  ω    -81.00  11.00   1.00   89.45    --  -13.18 -77.00-180.00   92
  3  ω     -2.00  82.00   1.00   89.45    --   14.27  57.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0519256000
_diffrn_orient_matrix_UB_12      -0.0350493000
_diffrn_orient_matrix_UB_13      -0.0227363000
_diffrn_orient_matrix_UB_21      -0.0071964000
_diffrn_orient_matrix_UB_22      -0.0154493000
_diffrn_orient_matrix_UB_23      0.0327540000
_diffrn_orient_matrix_UB_31      -0.0247767000
_diffrn_orient_matrix_UB_32      0.0291170000
_diffrn_orient_matrix_UB_33      0.0165494000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20817
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: heptane'
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         14007
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0685P)²+2.5337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9163
_reflns_number_total             14007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01918f3.cif
_cod_data_source_block           4d
_cod_database_code               1558545
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C75 H110 Al2 N4 O4'
_chemical_oxdiff_usercomment     TH479
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.949
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C95-C96
 1.54 with sigma of 0.01
 C96-C97
 1.54 with sigma of 0.01
 C95-C96A
 1.54 with sigma of 0.01
 C96A-C97A
 1.54 with sigma of 0.01
 Al2-O80 \\sim Al2-O80A
 with sigma of 0.02
 Al2-C84 \\sim Al2-C84A
 with sigma of 0.02
 O80-C81 \\sim O80A-C81A
 with sigma of 0.02
 O85-C84 \\sim O85A-C84A
 with sigma of 0.02
 O85-C86 \\sim O85A-C86A
 with sigma of 0.02
 C81-C82 \\sim C81A-C82A
 with sigma of 0.02
 C82-C83 \\sim C82A-C83A
 with sigma of 0.02
 C83-C84 \\sim C83A-C84A
 with sigma of 0.02
 Al2-O85 \\sim Al2-O85A
 with sigma of 0.04
 Al2-C81 \\sim Al2-C81A
 with sigma of 0.04
 Al2-C83 \\sim Al2-C83A
 with sigma of 0.04
 O80-C82 \\sim O80A-C82A
 with sigma of 0.04
 O85-C83 \\sim O85A-C83A
 with sigma of 0.04
 C81-C83 \\sim C81A-C83A
 with sigma of 0.04
 C82-C84 \\sim C82A-C84A
 with sigma of 0.04
 C84-C86 \\sim C84A-C86A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C96) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C96A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Al2A)=Sof(O80A)=Sof(O85A)=Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82A)=
 Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(C86A)=Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(1)
 Sof(Al2)=Sof(O80)=Sof(O85)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C83)=
 Sof(H83)=Sof(C84)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(1)
 Sof(H95C)=Sof(H95D)=Sof(C96A)=Sof(H96C)=Sof(H96D)=Sof(C97A)=Sof(H97D)=
 Sof(H97E)=Sof(H97F)=1-FVAR(2)
 Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(H97C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C62(H62), C65(H65), C74(H74), C77(H77)
5.b Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C95(H95C,
 H95D), C96(H96A,H96B), C96A(H96C,H96D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C52(H52), C58(H58), C59(H59), C60(H60), C70(H70), C71(H71),
  C72(H72), C81(H81), C82(H82), C83(H83), C81A(H81A), C82A(H82A), C83A(H83A)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C86(H86A,H86B,H86C),
 C86A(H86D,H86E,H86F), C91(H91A,H91B,H91C), C97(H97A,H97B,H97C), C97A(H97D,H97E,
 H97F)
;
_olex2_date_sample_data_collection 2019-07-23
_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 1.056
_oxdiff_exptl_absorpt_empirical_full_min 0.953
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
Al1 Al 0.22666(7) 0.19402(5) 0.84717(5) 0.0309(2) Uani 1 1 d . . . . .
O30 O 0.36288(18) 0.20579(14) 0.86609(13) 0.0469(6) Uani 1 1 d . . . . .
O35 O 0.1352(2) 0.23291(16) 0.72149(14) 0.0571(6) Uani 1 1 d . . . . .
N1 N 0.12927(18) 0.07668(14) 0.83791(13) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.19263(18) 0.25806(14) 0.94151(12) 0.0258(5) Uani 1 1 d . . . . .
C1 C 0.0445(2) 0.06029(18) 0.87448(16) 0.0306(6) Uani 1 1 d . . . . .
C2 C 0.0295(2) 0.12922(18) 0.93248(17) 0.0325(7) Uani 1 1 d . . . . .
H2 H -0.037914 0.111668 0.949656 0.039 Uiso 1 1 calc R . . . .
C3 C 0.1021(2) 0.22053(18) 0.96788(16) 0.0297(6) Uani 1 1 d . . . . .
C4 C -0.0405(3) -0.03585(19) 0.8540(2) 0.0457(8) Uani 1 1 d . . . . .
H4A H -0.004235 -0.073628 0.859185 0.069 Uiso 1 1 calc GR . . . .
H4B H -0.081804 -0.059972 0.797960 0.069 Uiso 1 1 calc GR . . . .
H4C H -0.090513 -0.036253 0.891422 0.069 Uiso 1 1 calc GR . . . .
C5 C 0.0761(3) 0.2780(2) 1.04000(18) 0.0447(8) Uani 1 1 d . . . . .
H5A H 0.057029 0.321205 1.025111 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.140067 0.311217 1.085250 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.014341 0.238949 1.056550 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.1468(2) -0.00068(17) 0.78874(17) 0.0297(6) Uani 1 1 d . . . . .
C7 C 0.0975(2) -0.04514(18) 0.70601(18) 0.0354(7) Uani 1 1 d . . . . .
C8 C 0.1109(3) -0.1225(2) 0.66286(19) 0.0438(8) Uani 1 1 d . . . . .
H8 H 0.077003 -0.154641 0.606766 0.053 Uiso 1 1 calc R . . . .
C9 C 0.1716(3) -0.1529(2) 0.6996(2) 0.0467(9) Uani 1 1 d . . . . .
H9 H 0.177672 -0.206646 0.669552 0.056 Uiso 1 1 calc R . . . .
C10 C 0.2237(3) -0.10579(19) 0.7800(2) 0.0421(8) Uani 1 1 d . . . . .
H10 H 0.267595 -0.126369 0.804449 0.051 Uiso 1 1 calc R . . . .
C11 C 0.2135(2) -0.02822(18) 0.82650(18) 0.0349(7) Uani 1 1 d . . . . .
C12 C 0.0338(3) -0.0114(2) 0.66189(18) 0.0438(8) Uani 1 1 d . . . . .
H12 H 0.032298 0.043383 0.702630 0.053 Uiso 1 1 calc R . . . .
C13 C 0.0914(3) 0.0171(2) 0.59716(19) 0.0546(9) Uani 1 1 d . . . . .
H13A H 0.087180 -0.036682 0.553459 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.168288 0.059245 0.621920 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.055787 0.046923 0.574693 0.082 Uiso 1 1 calc GR . . . .
C14 C -0.0853(3) -0.0818(3) 0.6222(2) 0.0650(11) Uani 1 1 d . . . . .
H14A H -0.123225 -0.097558 0.664167 0.098 Uiso 1 1 calc GR . . . .
H14B H -0.086094 -0.136462 0.582095 0.098 Uiso 1 1 calc GR . . . .
H14C H -0.122490 -0.056236 0.595062 0.098 Uiso 1 1 calc GR . . . .
C15 C 0.2734(3) 0.0225(2) 0.91467(18) 0.0418(7) Uani 1 1 d . . . . .
H15 H 0.279429 0.085508 0.930355 0.050 Uiso 1 1 calc R . . . .
C16 C 0.2099(4) -0.0184(3) 0.9709(2) 0.0809(14) Uani 1 1 d . . . . .
H16A H 0.197847 -0.081829 0.954972 0.121 Uiso 1 1 calc GR . . . .
H16B H 0.139315 -0.015639 0.966752 0.121 Uiso 1 1 calc GR . . . .
H16C H 0.251814 0.015768 1.027133 0.121 Uiso 1 1 calc GR . . . .
C17 C 0.3891(3) 0.0310(3) 0.9282(2) 0.0614(10) Uani 1 1 d . . . . .
H17A H 0.427219 0.054099 0.889333 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.386579 -0.028680 0.920166 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.428129 0.073037 0.983805 0.092 Uiso 1 1 calc GR . . . .
C18 C 0.2726(2) 0.34983(17) 0.99020(16) 0.0291(6) Uani 1 1 d . . . . .
C19 C 0.3524(2) 0.36151(18) 1.05221(16) 0.0334(7) Uani 1 1 d . . . . .
C20 C 0.4312(3) 0.4493(2) 1.09682(18) 0.0432(8) Uani 1 1 d . . . . .
H20 H 0.486378 0.458690 1.138839 0.052 Uiso 1 1 calc R . . . .
C21 C 0.4315(3) 0.5227(2) 1.0818(2) 0.0461(8) Uani 1 1 d . . . . .
H21 H 0.485945 0.582089 1.113307 0.055 Uiso 1 1 calc R . . . .
C22 C 0.3528(3) 0.5097(2) 1.0210(2) 0.0454(8) Uani 1 1 d . . . . .
H22 H 0.353642 0.560812 1.010883 0.055 Uiso 1 1 calc R . . . .
C23 C 0.2706(2) 0.42306(18) 0.97326(17) 0.0353(7) Uani 1 1 d . . . . .
C24 C 0.3544(3) 0.2833(2) 1.07250(18) 0.0427(8) Uani 1 1 d . . . . .
H24 H 0.295342 0.225885 1.031798 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4629(3) 0.2778(3) 1.0666(2) 0.0631(10) Uani 1 1 d . . . . .
H25A H 0.521837 0.332026 1.107892 0.095 Uiso 1 1 calc GR . . . .
H25B H 0.477243 0.274096 1.012349 0.095 Uiso 1 1 calc GR . . . .
H25C H 0.459519 0.223713 1.075597 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.3318(4) 0.2896(3) 1.1570(2) 0.0661(11) Uani 1 1 d . . . . .
H26A H 0.263256 0.295386 1.161167 0.099 Uiso 1 1 calc GR . . . .
H26B H 0.391884 0.342774 1.198386 0.099 Uiso 1 1 calc GR . . . .
H26C H 0.325621 0.234692 1.165686 0.099 Uiso 1 1 calc GR . . . .
C27 C 0.1844(3) 0.4126(2) 0.9076(2) 0.0451(8) Uani 1 1 d . . . . .
H27 H 0.137290 0.346330 0.877708 0.054 Uiso 1 1 calc R . . . .
C28 C 0.1108(3) 0.4569(3) 0.9442(2) 0.0622(10) Uani 1 1 d . . . . .
H28A H 0.155619 0.521782 0.975055 0.093 Uiso 1 1 calc GR . . . .
H28B H 0.074075 0.428193 0.980538 0.093 Uiso 1 1 calc GR . . . .
H28C H 0.056013 0.448903 0.900293 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.2367(3) 0.4524(2) 0.8461(2) 0.0584(10) Uani 1 1 d . . . . .
H29A H 0.281092 0.422121 0.821660 0.088 Uiso 1 1 calc GR . . . .
H29B H 0.283192 0.517510 0.874001 0.088 Uiso 1 1 calc GR . . . .
H29C H 0.179162 0.442873 0.803359 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.4339(2) 0.22532(19) 0.8212(2) 0.0424(8) Uani 1 1 d . . . . .
H31 H 0.502475 0.225572 0.835626 0.051 Uiso 1 1 calc R . . . .
C32 C 0.4158(3) 0.2458(2) 0.7536(2) 0.0565(10) Uani 1 1 d . . . . .
H32 H 0.472958 0.258176 0.724678 0.068 Uiso 1 1 calc R . . . .
C33 C 0.3188(3) 0.2498(2) 0.7237(2) 0.0507(9) Uani 1 1 d . . . . .
H33 H 0.318513 0.268464 0.678776 0.061 Uiso 1 1 calc R . . . .
C34 C 0.2273(3) 0.2294(2) 0.75399(19) 0.0456(8) Uani 1 1 d . . . . .
C36 C 0.1354(4) 0.2597(3) 0.6534(2) 0.0814(13) Uani 1 1 d . . . . .
H36A H 0.194853 0.320391 0.667368 0.122 Uiso 1 1 calc GR . . . .
H36B H 0.065342 0.260703 0.638672 0.122 Uiso 1 1 calc GR . . . .
H36C H 0.146085 0.216481 0.607180 0.122 Uiso 1 1 calc GR . . . .
N51 N 0.58326(18) 0.24707(14) 0.47689(13) 0.0271(5) Uani 1 1 d . . . . .
N53 N 0.67433(18) 0.42987(14) 0.58688(13) 0.0262(5) Uani 1 1 d . . . . .
C51 C 0.4993(2) 0.23997(18) 0.51333(16) 0.0297(6) Uani 1 1 d . . . . .
C52 C 0.4961(2) 0.31401(18) 0.57326(16) 0.0310(6) Uani 1 1 d . . . . .
H52 H 0.428822 0.303505 0.590327 0.037 Uiso 1 1 calc R . . . .
C53 C 0.5793(2) 0.40095(18) 0.61086(16) 0.0293(6) Uani 1 1 d . . . . .
C54 C 0.4018(2) 0.14936(19) 0.49205(19) 0.0406(8) Uani 1 1 d . . . . .
H54A H 0.352757 0.136108 0.442080 0.061 Uiso 1 1 calc GR . . . .
H54B H 0.362542 0.151526 0.536617 0.061 Uiso 1 1 calc GR . . . .
H54C H 0.426825 0.101758 0.483667 0.061 Uiso 1 1 calc GR . . . .
C55 C 0.5598(3) 0.4641(2) 0.68291(19) 0.0447(8) Uani 1 1 d . . . . .
H55A H 0.624901 0.496027 0.727080 0.067 Uiso 1 1 calc GR . . . .
H55B H 0.497152 0.429033 0.701526 0.067 Uiso 1 1 calc GR . . . .
H55C H 0.544514 0.508397 0.666903 0.067 Uiso 1 1 calc GR . . . .
C56 C 0.5871(2) 0.16406(17) 0.42511(16) 0.0295(6) Uani 1 1 d . . . . .
C57 C 0.6440(2) 0.12745(18) 0.46027(17) 0.0326(6) Uani 1 1 d . . . . .
C58 C 0.6441(3) 0.04641(19) 0.41115(19) 0.0388(7) Uani 1 1 d . . . . .
H58 H 0.681828 0.019993 0.433638 0.047 Uiso 1 1 calc R . . . .
C59 C 0.5907(3) 0.00406(19) 0.3309(2) 0.0426(8) Uani 1 1 d . . . . .
H59 H 0.590465 -0.051783 0.298666 0.051 Uiso 1 1 calc R . . . .
C60 C 0.5377(3) 0.04223(19) 0.29702(18) 0.0399(7) Uani 1 1 d . . . . .
H60 H 0.501709 0.012567 0.241240 0.048 Uiso 1 1 calc R . . . .
C61 C 0.5355(2) 0.12369(18) 0.34278(17) 0.0331(7) Uani 1 1 d . . . . .
C62 C 0.7032(2) 0.1730(2) 0.54943(18) 0.0379(7) Uani 1 1 d . . . . .
H62 H 0.719075 0.238539 0.566917 0.046 Uiso 1 1 calc R . . . .
C63 C 0.6315(3) 0.1346(3) 0.6036(2) 0.0695(12) Uani 1 1 d . . . . .
H63A H 0.565819 0.144951 0.599413 0.104 Uiso 1 1 calc GR . . . .
H63B H 0.672394 0.164869 0.660165 0.104 Uiso 1 1 calc GR . . . .
H63C H 0.610271 0.069326 0.585881 0.104 Uiso 1 1 calc GR . . . .
C64 C 0.8122(3) 0.1687(3) 0.5630(2) 0.0558(9) Uani 1 1 d . . . . .
H64A H 0.799257 0.105862 0.552750 0.084 Uiso 1 1 calc GR . . . .
H64B H 0.851828 0.206970 0.619331 0.084 Uiso 1 1 calc GR . . . .
H64C H 0.855593 0.190410 0.525732 0.084 Uiso 1 1 calc GR . . . .
C65 C 0.4812(2) 0.1657(2) 0.30176(18) 0.0389(7) Uani 1 1 d . . . . .
H65 H 0.485566 0.221942 0.344360 0.047 Uiso 1 1 calc R . . . .
C66 C 0.5432(3) 0.1936(2) 0.23848(19) 0.0474(8) Uani 1 1 d . . . . .
H66A H 0.620757 0.231852 0.263988 0.071 Uiso 1 1 calc GR . . . .
H66B H 0.513093 0.227522 0.217239 0.071 Uiso 1 1 calc GR . . . .
H66C H 0.535393 0.139204 0.193722 0.071 Uiso 1 1 calc GR . . . .
C67 C 0.3602(3) 0.1035(3) 0.2623(2) 0.0590(10) Uani 1 1 d . . . . .
H67A H 0.353507 0.047641 0.220177 0.089 Uiso 1 1 calc GR . . . .
H67B H 0.329151 0.134571 0.237619 0.089 Uiso 1 1 calc GR . . . .
H67C H 0.320700 0.088497 0.303811 0.089 Uiso 1 1 calc GR . . . .
C68 C 0.7624(2) 0.51748(17) 0.63741(16) 0.0294(6) Uani 1 1 d . . . . .
C69 C 0.7702(2) 0.59586(18) 0.62463(16) 0.0323(7) Uani 1 1 d . . . . .
C70 C 0.8566(3) 0.67821(19) 0.67417(19) 0.0406(8) Uani 1 1 d . . . . .
H70 H 0.863775 0.732185 0.666735 0.049 Uiso 1 1 calc R . . . .
C71 C 0.9312(3) 0.6834(2) 0.73313(19) 0.0436(8) Uani 1 1 d . . . . .
H71 H 0.989396 0.740306 0.766004 0.052 Uiso 1 1 calc R . . . .
C72 C 0.9217(2) 0.6055(2) 0.74470(18) 0.0412(7) Uani 1 1 d . . . . .
H72 H 0.973602 0.609689 0.786022 0.049 Uiso 1 1 calc R . . . .
C73 C 0.8381(2) 0.52133(19) 0.69734(17) 0.0343(7) Uani 1 1 d . . . . .
C74 C 0.6887(3) 0.5949(2) 0.56184(18) 0.0411(7) Uani 1 1 d . . . . .
H74 H 0.630574 0.531315 0.534524 0.049 Uiso 1 1 calc R . . . .
C75 C 0.6339(3) 0.6563(3) 0.6018(2) 0.0593(10) Uani 1 1 d . . . . .
H75A H 0.603074 0.639489 0.645820 0.089 Uiso 1 1 calc GR . . . .
H75B H 0.575362 0.648565 0.560876 0.089 Uiso 1 1 calc GR . . . .
H75C H 0.688420 0.719796 0.623882 0.089 Uiso 1 1 calc GR . . . .
C76 C 0.7431(3) 0.6255(2) 0.4970(2) 0.0536(9) Uani 1 1 d . . . . .
H76A H 0.798547 0.688567 0.522358 0.080 Uiso 1 1 calc GR . . . .
H76B H 0.687825 0.620950 0.455513 0.080 Uiso 1 1 calc GR . . . .
H76C H 0.777928 0.586653 0.471425 0.080 Uiso 1 1 calc GR . . . .
C77 C 0.8299(3) 0.4379(2) 0.7136(2) 0.0460(8) Uani 1 1 d . . . . .
H77 H 0.774335 0.383207 0.667868 0.055 Uiso 1 1 calc R . . . .
C78 C 0.9375(3) 0.4303(3) 0.7168(2) 0.0601(10) Uani 1 1 d . . . . .
H78A H 0.961208 0.429104 0.665495 0.090 Uiso 1 1 calc GR . . . .
H78B H 0.927795 0.374386 0.724842 0.090 Uiso 1 1 calc GR . . . .
H78C H 0.993046 0.482644 0.761990 0.090 Uiso 1 1 calc GR . . . .
C79 C 0.7906(5) 0.4382(4) 0.7925(3) 0.1047(19) Uani 1 1 d . . . . .
H79A H 0.842328 0.492595 0.837982 0.157 Uiso 1 1 calc GR . . . .
H79B H 0.785809 0.384041 0.802045 0.157 Uiso 1 1 calc GR . . . .
H79C H 0.718325 0.438057 0.787939 0.157 Uiso 1 1 calc GR . . . .
Al2 Al 0.6853(7) 0.3613(7) 0.4823(5) 0.0284(11) Uani 0.611(5) 1 d D . P A 1
O80 O 0.6390(3) 0.3936(2) 0.4089(3) 0.0403(11) Uani 0.611(5) 1 d D . P A 1
O85 O 0.8875(4) 0.3500(3) 0.5074(3) 0.0483(14) Uani 0.611(5) 1 d D . P A 1
C81 C 0.6952(7) 0.4201(6) 0.3552(6) 0.048(3) Uani 0.611(5) 1 d D . P A 1
H81 H 0.662380 0.437189 0.318337 0.058 Uiso 0.611(5) 1 calc R . P A 1
C82 C 0.7950(7) 0.4239(5) 0.3502(5) 0.049(2) Uani 0.611(5) 1 d D . P A 1
H82 H 0.826823 0.443981 0.309738 0.058 Uiso 0.611(5) 1 calc R . P A 1
C83 C 0.8595(8) 0.4006(7) 0.3997(5) 0.041(3) Uani 0.611(5) 1 d D . P A 1
H83 H 0.928899 0.405851 0.389028 0.049 Uiso 0.611(5) 1 calc R . P A 1
C84 C 0.8259(4) 0.3719(3) 0.4604(3) 0.0394(14) Uani 0.611(5) 1 d D . P A 1
C86 C 0.9940(4) 0.3604(4) 0.4925(4) 0.0598(19) Uani 0.611(5) 1 d D . P A 1
H86A H 0.986907 0.323957 0.435613 0.090 Uiso 0.611(5) 1 calc GR . P A 1
H86B H 1.026993 0.339951 0.528354 0.090 Uiso 0.611(5) 1 calc GR . P A 1
H86C H 1.040620 0.424399 0.503413 0.090 Uiso 0.611(5) 1 calc GR . P A 1
Al2A Al 0.7080(11) 0.3599(10) 0.4960(8) 0.0292(18) Uani 0.389(5) 1 d . . P A 2
O80A O 0.8322(5) 0.3567(4) 0.5218(4) 0.0388(17) Uani 0.389(5) 1 d D . P A 2
O85A O 0.6473(7) 0.4081(6) 0.3650(6) 0.041(2) Uani 0.389(5) 1 d D . P A 2
C81A C 0.9148(8) 0.3740(7) 0.4829(6) 0.033(3) Uani 0.389(5) 1 d D . P A 2
H81A H 0.978120 0.369149 0.502223 0.039 Uiso 0.389(5) 1 calc R . P A 2
C82A C 0.9126(8) 0.3978(8) 0.4179(7) 0.038(3) Uani 0.389(5) 1 d D . P A 2
H82A H 0.976470 0.409769 0.395908 0.046 Uiso 0.389(5) 1 calc R . P A 2
C83A C 0.8241(9) 0.4076(11) 0.3766(8) 0.031(4) Uani 0.389(5) 1 d D . P A 2
H83A H 0.832862 0.422031 0.329330 0.037 Uiso 0.389(5) 1 calc R . P A 2
C84A C 0.7298(6) 0.3969(5) 0.4032(4) 0.033(2) Uani 0.389(5) 1 d D . P A 2
C86A C 0.6655(9) 0.4391(6) 0.2988(5) 0.059(3) Uani 0.389(5) 1 d D . P A 2
H86D H 0.671799 0.392695 0.252887 0.089 Uiso 0.389(5) 1 calc GR . P A 2
H86E H 0.733187 0.495323 0.316317 0.089 Uiso 0.389(5) 1 calc GR . P A 2
H86F H 0.604006 0.450441 0.282100 0.089 Uiso 0.389(5) 1 calc GR . P A 2
C91 C 0.8641(4) 0.1223(3) 0.7512(3) 0.0818(13) Uani 1 1 d . . . . .
H91A H 0.794500 0.086842 0.711248 0.123 Uiso 1 1 calc GR . . . .
H91B H 0.874970 0.085448 0.780082 0.123 Uiso 1 1 calc GR . . . .
H91C H 0.924041 0.140357 0.723129 0.123 Uiso 1 1 calc GR . . . .
C92 C 0.8622(4) 0.2041(3) 0.8100(3) 0.0784(13) Uani 1 1 d . . . . .
H92A H 0.847190 0.239206 0.779973 0.094 Uiso 1 1 calc R . . . .
H92B H 0.935249 0.242610 0.846555 0.094 Uiso 1 1 calc R . . . .
C93 C 0.7778(5) 0.1833(3) 0.8610(3) 0.0983(16) Uani 1 1 d . . . . .
H93A H 0.705277 0.142362 0.824180 0.118 Uiso 1 1 calc R . . . .
H93B H 0.794796 0.150435 0.892678 0.118 Uiso 1 1 calc R . . . .
C94 C 0.7710(5) 0.2655(4) 0.9189(4) 0.1146(19) Uani 1 1 d . . . . .
H94A H 0.846028 0.310531 0.949171 0.138 Uiso 1 1 calc R . . . .
H94B H 0.743190 0.292811 0.886406 0.138 Uiso 1 1 calc R . . . .
C95 C 0.7025(6) 0.2505(5) 0.9780(4) 0.134(2) Uani 1 1 d D . . . .
H95A H 0.650213 0.185918 0.961350 0.161 Uiso 0.414(11) 1 calc R . P B 1
H95B H 0.662095 0.288432 0.987326 0.161 Uiso 0.414(11) 1 calc R . P B 1
H95C H 0.694661 0.307725 0.999949 0.161 Uiso 0.586(11) 1 calc R . P B 2
H95D H 0.630034 0.204754 0.943391 0.161 Uiso 0.586(11) 1 calc R . P B 2
C96 C 0.7917(9) 0.2812(9) 1.0533(6) 0.088(5) Uani 0.414(11) 1 d D U P B 1
H96A H 0.827757 0.239979 1.041777 0.105 Uiso 0.414(11) 1 calc R . P B 1
H96B H 0.847762 0.342859 1.062599 0.105 Uiso 0.414(11) 1 calc R . P B 1
C97 C 0.7492(13) 0.2823(11) 1.1301(8) 0.082(4) Uani 0.414(11) 1 d D U P B 1
H97A H 0.690137 0.222619 1.120501 0.123 Uiso 0.414(11) 1 calc GR . P B 1
H97B H 0.721280 0.328348 1.145813 0.123 Uiso 0.414(11) 1 calc GR . P B 1
H97C H 0.808602 0.296768 1.173972 0.123 Uiso 0.414(11) 1 calc GR . P B 1
C96A C 0.7075(7) 0.2254(6) 1.0477(5) 0.104(4) Uani 0.586(11) 1 d D U P B 2
H96C H 0.715054 0.167861 1.031636 0.125 Uiso 0.586(11) 1 calc R . P B 2
H96D H 0.638706 0.215321 1.067290 0.125 Uiso 0.586(11) 1 calc R . P B 2
C97A C 0.8030(7) 0.2983(7) 1.1155(6) 0.086(3) Uani 0.586(11) 1 d D U P B 2
H97D H 0.869218 0.316383 1.093689 0.129 Uiso 0.586(11) 1 calc GR . P B 2
H97E H 0.813643 0.274825 1.157419 0.129 Uiso 0.586(11) 1 calc GR . P B 2
H97F H 0.787933 0.351025 1.139534 0.129 Uiso 0.586(11) 1 calc GR . P B 2
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 5 0.0625
0 2 -5 0.0625
-4 5 1 0.2491
4 -5 -1 0.2491
1 0 0 0.1166
-1 0 0 0.1166
1 -5 -1 0.2439
-5 4 -4 0.0414
2 -5 3 0.1832
4 -5 5 0.1015
-2 4 -5 0.0415
5 2 -3 0.1093
-5 -3 5 0.1047
5 -1 -2 0.1416
0 -3 5 0.0624
5 -3 5 0.1014
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
O30 Al1 N1 108.74(11) . . ?
O30 Al1 N3 111.75(11) . . ?
O30 Al1 C34 100.41(13) . . ?
N1 Al1 N3 96.89(9) . . ?
N1 Al1 C34 119.96(12) . . ?
N3 Al1 C34 119.25(13) . . ?
C31 O30 Al1 125.9(2) . . ?
C34 O35 C36 119.3(3) . . ?
C1 N1 Al1 123.23(18) . . ?
C1 N1 C6 117.9(2) . . ?
C6 N1 Al1 118.84(16) . . ?
C3 N3 Al1 122.92(18) . . ?
C3 N3 C18 119.2(2) . . ?
C18 N3 Al1 117.77(16) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 C4 120.3(2) . . ?
C2 C1 C4 117.0(2) . . ?
C1 C2 H2 116.3 . . ?
C3 C2 C1 127.3(2) . . ?
C3 C2 H2 116.3 . . ?
N3 C3 C2 123.2(2) . . ?
N3 C3 C5 119.8(2) . . ?
C2 C3 C5 116.9(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.9(3) . . ?
C7 C6 C11 121.6(3) . . ?
C11 C6 N1 118.5(2) . . ?
C6 C7 C8 117.6(3) . . ?
C6 C7 C12 122.7(3) . . ?
C8 C7 C12 119.7(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.5(2) . . ?
C10 C11 C6 117.7(3) . . ?
C10 C11 C15 119.8(3) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 110.2(3) . . ?
C7 C12 C14 113.1(3) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 109.6(3) . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 106.9 . . ?
C11 C15 C16 112.0(3) . . ?
C11 C15 C17 112.9(3) . . ?
C16 C15 H15 106.9 . . ?
C17 C15 H15 106.9 . . ?
C17 C15 C16 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 117.9(2) . . ?
C23 C18 N3 120.1(3) . . ?
C23 C18 C19 122.0(3) . . ?
C18 C19 C24 122.7(3) . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C24 119.6(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C18 C23 C22 117.1(3) . . ?
C18 C23 C27 123.1(3) . . ?
C22 C23 C27 119.8(3) . . ?
C19 C24 H24 107.9 . . ?
C19 C24 C25 111.5(3) . . ?
C19 C24 C26 111.7(3) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 109.8(3) . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C28 111.5(3) . . ?
C23 C27 C29 111.2(3) . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 110.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O30 C31 H31 117.9 . . ?
O30 C31 C32 124.2(3) . . ?
C32 C31 H31 117.9 . . ?
C31 C32 H32 117.2 . . ?
C31 C32 C33 125.6(3) . . ?
C33 C32 H32 117.2 . . ?
C32 C33 H33 117.3 . . ?
C34 C33 C32 125.5(3) . . ?
C34 C33 H33 117.3 . . ?
O35 C34 Al1 119.0(2) . . ?
C33 C34 Al1 118.2(3) . . ?
C33 C34 O35 122.8(3) . . ?
O35 C36 H36A 109.5 . . ?
O35 C36 H36B 109.5 . . ?
O35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C51 N51 C56 118.4(2) . . ?
C51 N51 Al2 120.4(3) . . ?
C51 N51 Al2A 124.1(5) . . ?
C56 N51 Al2 120.7(3) . . ?
C56 N51 Al2A 117.2(5) . . ?
C53 N53 C68 119.0(2) . . ?
C53 N53 Al2 119.2(3) . . ?
C53 N53 Al2A 124.4(5) . . ?
C68 N53 Al2 121.5(3) . . ?
C68 N53 Al2A 116.3(5) . . ?
N51 C51 C52 122.7(2) . . ?
N51 C51 C54 120.9(2) . . ?
C52 C51 C54 116.4(2) . . ?
C51 C52 H52 116.1 . . ?
C53 C52 C51 127.8(2) . . ?
C53 C52 H52 116.1 . . ?
N53 C53 C52 123.4(2) . . ?
N53 C53 C55 119.8(2) . . ?
C52 C53 C55 116.8(2) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N51 118.1(2) . . ?
C61 C56 N51 120.0(3) . . ?
C61 C56 C57 121.9(2) . . ?
C56 C57 C62 121.9(2) . . ?
C58 C57 C56 117.8(3) . . ?
C58 C57 C62 120.3(3) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.2(3) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.3 . . ?
C59 C60 C61 121.4(3) . . ?
C61 C60 H60 119.3 . . ?
C56 C61 C65 123.0(2) . . ?
C60 C61 C56 117.5(3) . . ?
C60 C61 C65 119.5(3) . . ?
C57 C62 H62 107.1 . . ?
C57 C62 C63 111.8(3) . . ?
C63 C62 H62 107.1 . . ?
C64 C62 C57 112.9(2) . . ?
C64 C62 H62 107.1 . . ?
C64 C62 C63 110.4(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65 107.7 . . ?
C61 C65 C66 110.2(2) . . ?
C61 C65 C67 113.1(3) . . ?
C66 C65 H65 107.7 . . ?
C67 C65 H65 107.7 . . ?
C67 C65 C66 110.2(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 N53 119.6(3) . . ?
C73 C68 N53 118.8(2) . . ?
C73 C68 C69 121.6(3) . . ?
C68 C69 C74 123.2(3) . . ?
C70 C69 C68 117.4(3) . . ?
C70 C69 C74 119.3(3) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 C69 121.8(3) . . ?
C71 C70 H70 119.1 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.7(3) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 119.3 . . ?
C71 C72 C73 121.5(3) . . ?
C73 C72 H72 119.3 . . ?
C68 C73 C77 122.6(3) . . ?
C72 C73 C68 117.9(3) . . ?
C72 C73 C77 119.4(3) . . ?
C69 C74 H74 108.3 . . ?
C69 C74 C75 111.3(3) . . ?
C69 C74 C76 111.2(3) . . ?
C75 C74 H74 108.3 . . ?
C76 C74 H74 108.3 . . ?
C76 C74 C75 109.2(3) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77 107.9 . . ?
C73 C77 C78 112.2(3) . . ?
C73 C77 C79 110.5(3) . . ?
C78 C77 H77 107.9 . . ?
C78 C77 C79 110.2(3) . . ?
C79 C77 H77 107.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N51 Al2 N53 96.7(5) . . ?
N51 Al2 C84 117.3(5) . . ?
N53 Al2 C84 120.2(4) . . ?
O80 Al2 N51 111.4(4) . . ?
O80 Al2 N53 109.6(5) . . ?
O80 Al2 C84 101.8(5) . . ?
C81 O80 Al2 125.0(6) . . ?
C84 O85 C86 118.3(6) . . ?
O80 C81 H81 118.0 . . ?
O80 C81 C82 124.1(8) . . ?
C82 C81 H81 118.0 . . ?
C81 C82 H82 116.4 . . ?
C81 C82 C83 127.2(8) . . ?
C83 C82 H82 116.4 . . ?
C82 C83 H83 118.3 . . ?
C84 C83 C82 123.4(9) . . ?
C84 C83 H83 118.3 . . ?
O85 C84 Al2 118.4(5) . . ?
C83 C84 Al2 118.4(6) . . ?
C83 C84 O85 123.2(6) . . ?
O85 C86 H86A 109.5 . . ?
O85 C86 H86B 109.5 . . ?
O85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N51 Al2A C84A 116.2(7) . . ?
N53 Al2A N51 96.0(7) . . ?
N53 Al2A C84A 119.7(7) . . ?
O80A Al2A N51 112.8(7) . . ?
O80A Al2A N53 111.6(7) . . ?
O80A Al2A C84A 101.2(8) . . ?
C81A O80A Al2A 126.0(8) . . ?
C84A O85A C86A 118.7(9) . . ?
O80A C81A H81A 118.4 . . ?
O80A C81A C82A 123.2(10) . . ?
C82A C81A H81A 118.4 . . ?
C81A C82A H82A 115.9 . . ?
C81A C82A C83A 128.1(10) . . ?
C83A C82A H82A 115.9 . . ?
C82A C83A H83A 118.6 . . ?
C84A C83A C82A 122.8(11) . . ?
C84A C83A H83A 118.6 . . ?
O85A C84A Al2A 118.9(7) . . ?
C83A C84A Al2A 118.6(8) . . ?
C83A C84A O85A 122.5(8) . . ?
O85A C86A H86D 109.5 . . ?
O85A C86A H86E 109.5 . . ?
O85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
C91 C92 H92A 108.9 . . ?
C91 C92 H92B 108.9 . . ?
C91 C92 C93 113.5(4) . . ?
H92A C92 H92B 107.7 . . ?
C93 C92 H92A 108.9 . . ?
C93 C92 H92B 108.9 . . ?
C92 C93 H93A 108.7 . . ?
C92 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C94 C93 C92 114.4(4) . . ?
C94 C93 H93A 108.7 . . ?
C94 C93 H93B 108.7 . . ?
C93 C94 H94A 108.2 . . ?
C93 C94 H94B 108.2 . . ?
H94A C94 H94B 107.3 . . ?
C95 C94 C93 116.4(5) . . ?
C95 C94 H94A 108.2 . . ?
C95 C94 H94B 108.2 . . ?
C94 C95 H95A 111.8 . . ?
C94 C95 H95B 111.8 . . ?
C94 C95 H95C 103.3 . . ?
C94 C95 H95D 103.3 . . ?
C94 C95 C96 99.6(6) . . ?
H95A C95 H95B 109.6 . . ?
H95C C95 H95D 105.2 . . ?
C96 C95 H95A 111.8 . . ?
C96 C95 H95B 111.8 . . ?
C96A C95 C94 135.6(7) . . ?
C96A C95 H95C 103.3 . . ?
C96A C95 H95D 103.3 . . ?
C95 C96 H96A 108.8 . . ?
C95 C96 H96B 108.8 . . ?
H96A C96 H96B 107.7 . . ?
C97 C96 C95 113.9(10) . . ?
C97 C96 H96A 108.8 . . ?
C97 C96 H96B 108.8 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C96A H96C 109.4 . . ?
C95 C96A H96D 109.4 . . ?
C95 C96A C97A 111.1(8) . . ?
H96C C96A H96D 108.0 . . ?
C97A C96A H96C 109.4 . . ?
C97A C96A H96D 109.4 . . ?
C96A C97A H97D 109.5 . . ?
C96A C97A H97E 109.5 . . ?
C96A C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 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
Al1 O30 1.781(2) . ?
Al1 N1 1.883(2) . ?
Al1 N3 1.886(2) . ?
Al1 C34 1.934(3) . ?
O30 C31 1.301(4) . ?
O35 C34 1.378(4) . ?
O35 C36 1.424(4) . ?
N1 C1 1.336(3) . ?
N1 C6 1.461(3) . ?
N3 C3 1.340(3) . ?
N3 C18 1.451(3) . ?
C1 C2 1.397(4) . ?
C1 C4 1.512(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 C5 1.507(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.397(4) . ?
C6 C11 1.400(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.516(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 C15 1.513(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.531(4) . ?
C12 C14 1.540(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.523(5) . ?
C15 C17 1.518(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.402(4) . ?
C18 C23 1.398(4) . ?
C19 C20 1.390(4) . ?
C19 C24 1.512(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(4) . ?
C23 C27 1.515(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(5) . ?
C24 C26 1.528(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.539(5) . ?
C27 C29 1.535(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.427(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.349(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N51 C51 1.331(3) . ?
N51 C56 1.459(3) . ?
N51 Al2 1.884(11) . ?
N51 Al2A 1.927(16) . ?
N53 C53 1.342(3) . ?
N53 C68 1.454(3) . ?
N53 Al2 1.909(10) . ?
N53 Al2A 1.885(16) . ?
C51 C52 1.396(4) . ?
C51 C54 1.513(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(4) . ?
C53 C55 1.509(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.399(4) . ?
C56 C61 1.398(4) . ?
C57 C58 1.394(4) . ?
C57 C62 1.524(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.373(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.372(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(4) . ?
C61 C65 1.511(4) . ?
C62 H62 1.0000 . ?
C62 C63 1.525(4) . ?
C62 C64 1.521(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.532(4) . ?
C65 C67 1.532(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.406(4) . ?
C68 C73 1.400(4) . ?
C69 C70 1.395(4) . ?
C69 C74 1.513(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.367(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(4) . ?
C73 C77 1.519(4) . ?
C74 H74 1.0000 . ?
C74 C75 1.545(4) . ?
C74 C76 1.529(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 1.0000 . ?
C77 C78 1.519(5) . ?
C77 C79 1.528(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
Al2 O80 1.741(9) . ?
Al2 C84 1.924(10) . ?
O80 C81 1.340(8) . ?
O85 C84 1.378(8) . ?
O85 C86 1.441(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.343(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.450(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.356(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Al2A O80A 1.750(14) . ?
Al2A C84A 1.945(16) . ?
O80A C81A 1.339(10) . ?
O85A C84A 1.383(12) . ?
O85A C86A 1.433(11) . ?
C81A H81A 0.9500 . ?
C81A C82A 1.345(13) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.463(13) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.359(12) . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.476(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.509(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.505(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.465(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 H95C 0.9900 . ?
C95 H95D 0.9900 . ?
C95 C96 1.544(9) . ?
C95 C96A 1.439(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.511(9) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
C96A C97A 1.511(8) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
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 O30 C31 C32 4.3(4) . . . . ?
Al1 N1 C1 C2 -9.8(4) . . . . ?
Al1 N1 C1 C4 170.3(2) . . . . ?
Al1 N1 C6 C7 -90.3(3) . . . . ?
Al1 N1 C6 C11 89.6(2) . . . . ?
Al1 N3 C3 C2 5.6(4) . . . . ?
Al1 N3 C3 C5 -175.2(2) . . . . ?
Al1 N3 C18 C19 -89.4(2) . . . . ?
Al1 N3 C18 C23 88.8(3) . . . . ?
O30 Al1 N1 C1 134.6(2) . . . . ?
O30 Al1 N1 C6 -45.1(2) . . . . ?
O30 Al1 N3 C3 -130.1(2) . . . . ?
O30 Al1 N3 C18 45.3(2) . . . . ?
O30 C31 C32 C33 0.9(5) . . . . ?
N1 Al1 O30 C31 121.5(2) . . . . ?
N1 Al1 N3 C3 -16.7(2) . . . . ?
N1 Al1 N3 C18 158.7(2) . . . . ?
N1 C1 C2 C3 -8.1(5) . . . . ?
N1 C6 C7 C8 -175.8(2) . . . . ?
N1 C6 C7 C12 5.9(4) . . . . ?
N1 C6 C11 C10 175.9(2) . . . . ?
N1 C6 C11 C15 -3.9(4) . . . . ?
N3 Al1 O30 C31 -132.8(2) . . . . ?
N3 Al1 N1 C1 18.8(2) . . . . ?
N3 Al1 N1 C6 -160.9(2) . . . . ?
N3 C18 C19 C20 177.7(2) . . . . ?
N3 C18 C19 C24 -3.1(4) . . . . ?
N3 C18 C23 C22 -177.9(2) . . . . ?
N3 C18 C23 C27 2.9(4) . . . . ?
C1 N1 C6 C7 89.9(3) . . . . ?
C1 N1 C6 C11 -90.2(3) . . . . ?
C1 C2 C3 N3 10.3(5) . . . . ?
C1 C2 C3 C5 -168.9(3) . . . . ?
C3 N3 C18 C19 86.2(3) . . . . ?
C3 N3 C18 C23 -95.6(3) . . . . ?
C4 C1 C2 C3 171.9(3) . . . . ?
C6 N1 C1 C2 170.0(3) . . . . ?
C6 N1 C1 C4 -10.0(4) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C6 C7 C12 C13 115.2(3) . . . . ?
C6 C7 C12 C14 -121.7(3) . . . . ?
C6 C11 C15 C16 95.5(3) . . . . ?
C6 C11 C15 C17 -138.7(3) . . . . ?
C7 C6 C11 C10 -4.2(4) . . . . ?
C7 C6 C11 C15 176.0(2) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C8 C7 C12 C13 -63.1(3) . . . . ?
C8 C7 C12 C14 60.0(4) . . . . ?
C8 C9 C10 C11 2.0(4) . . . . ?
C9 C10 C11 C6 1.0(4) . . . . ?
C9 C10 C11 C15 -179.3(3) . . . . ?
C10 C11 C15 C16 -84.2(4) . . . . ?
C10 C11 C15 C17 41.6(4) . . . . ?
C11 C6 C7 C8 4.3(4) . . . . ?
C11 C6 C7 C12 -174.1(2) . . . . ?
C12 C7 C8 C9 177.2(3) . . . . ?
C18 N3 C3 C2 -169.8(3) . . . . ?
C18 N3 C3 C5 9.4(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C18 C19 C24 C25 123.1(3) . . . . ?
C18 C19 C24 C26 -113.6(3) . . . . ?
C18 C23 C27 C28 113.3(3) . . . . ?
C18 C23 C27 C29 -123.4(3) . . . . ?
C19 C18 C23 C22 0.2(4) . . . . ?
C19 C18 C23 C27 -179.0(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C19 C24 C25 -57.8(4) . . . . ?
C20 C19 C24 C26 65.5(4) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C21 C22 C23 C27 179.1(3) . . . . ?
C22 C23 C27 C28 -65.9(4) . . . . ?
C22 C23 C27 C29 57.4(4) . . . . ?
C23 C18 C19 C20 -0.4(4) . . . . ?
C23 C18 C19 C24 178.7(3) . . . . ?
C24 C19 C20 C21 -178.7(3) . . . . ?
C31 C32 C33 C34 -4.0(6) . . . . ?
C32 C33 C34 Al1 1.5(5) . . . . ?
C32 C33 C34 O35 -178.7(3) . . . . ?
C34 Al1 O30 C31 -5.3(3) . . . . ?
C34 Al1 N1 C1 -110.8(2) . . . . ?
C34 Al1 N1 C6 69.5(2) . . . . ?
C34 Al1 N3 C3 113.4(2) . . . . ?
C34 Al1 N3 C18 -71.2(2) . . . . ?
C36 O35 C34 Al1 179.4(3) . . . . ?
C36 O35 C34 C33 -0.4(5) . . . . ?
N51 C51 C52 C53 -8.0(5) . . . . ?
N51 C56 C57 C58 177.8(2) . . . . ?
N51 C56 C57 C62 -1.5(4) . . . . ?
N51 C56 C61 C60 -177.2(2) . . . . ?
N51 C56 C61 C65 4.6(4) . . . . ?
N51 Al2 O80 C81 -127.3(7) . . . . ?
N51 Al2A O80A C81A 123.3(9) . . . . ?
N53 C68 C69 C70 -179.4(2) . . . . ?
N53 C68 C69 C74 2.0(4) . . . . ?
N53 C68 C73 C72 179.7(2) . . . . ?
N53 C68 C73 C77 -2.0(4) . . . . ?
N53 Al2 O80 C81 126.9(7) . . . . ?
N53 Al2A O80A C81A -129.9(9) . . . . ?
C51 N51 C56 C57 -92.5(3) . . . . ?
C51 N51 C56 C61 87.8(3) . . . . ?
C51 N51 Al2 N53 31.1(4) . . . . ?
C51 N51 Al2 O80 -83.0(6) . . . . ?
C51 N51 Al2 C84 160.2(4) . . . . ?
C51 C52 C53 N53 8.5(5) . . . . ?
C51 C52 C53 C55 -170.7(3) . . . . ?
C53 N53 C68 C69 -89.8(3) . . . . ?
C53 N53 C68 C73 90.8(3) . . . . ?
C53 N53 Al2A N51 -10.3(6) . . . . ?
C53 N53 Al2A O80A -127.7(7) . . . . ?
C53 N53 Al2A C84A 114.6(8) . . . . ?
C54 C51 C52 C53 171.2(3) . . . . ?
C56 N51 C51 C52 170.1(3) . . . . ?
C56 N51 C51 C54 -9.1(4) . . . . ?
C56 N51 Al2 N53 -156.2(3) . . . . ?
C56 N51 Al2 O80 89.7(5) . . . . ?
C56 N51 Al2 C84 -27.1(6) . . . . ?
C56 C57 C58 C59 0.3(4) . . . . ?
C56 C57 C62 C63 94.1(3) . . . . ?
C56 C57 C62 C64 -140.7(3) . . . . ?
C56 C61 C65 C66 113.5(3) . . . . ?
C56 C61 C65 C67 -122.7(3) . . . . ?
C57 C56 C61 C60 3.2(4) . . . . ?
C57 C56 C61 C65 -175.0(2) . . . . ?
C57 C58 C59 C60 1.3(4) . . . . ?
C58 C57 C62 C63 -85.2(3) . . . . ?
C58 C57 C62 C64 40.1(4) . . . . ?
C58 C59 C60 C61 -0.7(4) . . . . ?
C59 C60 C61 C56 -1.5(4) . . . . ?
C59 C60 C61 C65 176.8(3) . . . . ?
C60 C61 C65 C66 -64.6(3) . . . . ?
C60 C61 C65 C67 59.1(4) . . . . ?
C61 C56 C57 C58 -2.6(4) . . . . ?
C61 C56 C57 C62 178.1(2) . . . . ?
C62 C57 C58 C59 179.6(3) . . . . ?
C68 N53 C53 C52 -171.0(3) . . . . ?
C68 N53 C53 C55 8.2(4) . . . . ?
C68 N53 Al2A N51 163.9(3) . . . . ?
C68 N53 Al2A O80A 46.5(9) . . . . ?
C68 N53 Al2A C84A -71.3(7) . . . . ?
C68 C69 C70 C71 -0.1(4) . . . . ?
C68 C69 C74 C75 120.8(3) . . . . ?
C68 C69 C74 C76 -117.1(3) . . . . ?
C68 C73 C77 C78 130.8(3) . . . . ?
C68 C73 C77 C79 -105.8(4) . . . . ?
C69 C68 C73 C72 0.4(4) . . . . ?
C69 C68 C73 C77 178.6(3) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C70 C69 C74 C75 -57.7(3) . . . . ?
C70 C69 C74 C76 64.4(3) . . . . ?
C70 C71 C72 C73 0.4(4) . . . . ?
C71 C72 C73 C68 -0.5(4) . . . . ?
C71 C72 C73 C77 -178.8(3) . . . . ?
C72 C73 C77 C78 -51.0(4) . . . . ?
C72 C73 C77 C79 72.4(4) . . . . ?
C73 C68 C69 C70 -0.1(4) . . . . ?
C73 C68 C69 C74 -178.6(2) . . . . ?
C74 C69 C70 C71 178.5(3) . . . . ?
Al2 N51 C51 C52 -17.0(4) . . . . ?
Al2 N51 C51 C54 163.8(3) . . . . ?
Al2 N51 C56 C57 94.6(3) . . . . ?
Al2 N51 C56 C61 -85.0(4) . . . . ?
Al2 N53 C53 C52 15.6(4) . . . . ?
Al2 N53 C53 C55 -165.2(3) . . . . ?
Al2 N53 C68 C69 83.5(4) . . . . ?
Al2 N53 C68 C73 -95.9(3) . . . . ?
Al2 O80 C81 C82 1.0(13) . . . . ?
O80 C81 C82 C83 0.3(16) . . . . ?
C81 C82 C83 C84 -0.8(17) . . . . ?
C82 C83 C84 Al2 -0.1(13) . . . . ?
C82 C83 C84 O85 -179.9(8) . . . . ?
C84 Al2 O80 C81 -1.4(9) . . . . ?
C86 O85 C84 Al2 -178.3(5) . . . . ?
C86 O85 C84 C83 1.6(9) . . . . ?
Al2A N51 C51 C52 -3.8(5) . . . . ?
Al2A N51 C51 C54 177.1(4) . . . . ?
Al2A N51 C56 C57 81.8(4) . . . . ?
Al2A N51 C56 C61 -97.9(4) . . . . ?
Al2A N53 C53 C52 3.0(6) . . . . ?
Al2A N53 C53 C55 -177.8(5) . . . . ?
Al2A N53 C68 C69 95.8(5) . . . . ?
Al2A N53 C68 C73 -83.6(5) . . . . ?
Al2A O80A C81A C82A 0.9(15) . . . . ?
O80A C81A C82A C83A -1(2) . . . . ?
C81A C82A C83A C84A 3(3) . . . . ?
C82A C83A C84A Al2A -4(2) . . . . ?
C82A C83A C84A O85A 178.6(12) . . . . ?
C84A Al2A O80A C81A -1.5(12) . . . . ?
C86A O85A C84A Al2A 177.4(8) . . . . ?
C86A O85A C84A C83A -5.0(14) . . . . ?
C91 C92 C93 C94 -177.5(5) . . . . ?
C92 C93 C94 C95 -171.2(5) . . . . ?
C93 C94 C95 C96 99.5(8) . . . . ?
C93 C94 C95 C96A 68.0(11) . . . . ?
C94 C95 C96 C97 174.8(11) . . . . ?
C94 C95 C96A C97A 65.9(13) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0096 -1.9993 4.9894 -0.0429 0.1944 0.0246
0.0096 1.9993 -4.9894 0.0429 -0.1944 -0.0246
-3.9997 5.0019 0.9966 0.0097 -0.0159 0.2612
3.9997 -5.0019 -0.9966 -0.0097 0.0159 -0.2612
0.9989 -0.0011 0.0018 -0.0519 -0.0071 -0.0248
-0.9989 0.0011 -0.0018 0.0519 0.0071 0.0248
1.0029 -4.9988 -1.0019 0.1459 0.0372 -0.1870
-4.9878 4.0036 -3.9978 0.2096 -0.1569 0.1740
1.9935 -4.9999 2.9931 0.0037 0.1609 -0.1454
3.9872 -5.0021 4.9932 -0.1452 0.2121 -0.1618
-1.9890 4.0005 -4.9908 0.0765 -0.2110 0.0832
5.0001 1.9939 -2.9839 -0.2617 -0.1645 -0.1152
-5.0038 -2.9935 4.9794 0.2515 0.2454 0.1192
4.9991 -1.0048 -1.9888 -0.1791 -0.0856 -0.1860
-0.0092 -2.9988 4.9883 -0.0078 0.2098 -0.0045
4.9854 -3.0041 4.9972 -0.2672 0.1742 -0.1283
