#------------------------------------------------------------------------------
#$Date: 2022-07-07 00:56:34 +0300 (Thu, 07 Jul 2022) $
#$Revision: 276700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130332.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_7130332
loop_
_publ_author_name
'McManus, Caitilín'
'Crumpton, Agamemnon E.'
'Aldridge, Simon'
_publ_section_title
;
 Alkyne insertion into Cu--Al bonds and selective functionalization to
 form copper acyl compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02578G
_journal_year                    2022
_chemical_formula_moiety         'C49 H67 Al N2 O, C3 H7'
_chemical_formula_sum            'C52 H74 Al N2 O'
_chemical_formula_weight         770.11
_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             2021-09-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                99.705(4)
_cell_angle_beta                 104.191(3)
_cell_angle_gamma                98.075(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0581(5)
_cell_length_b                   13.3038(7)
_cell_length_c                   14.3490(5)
_cell_measurement_reflns_used    11065
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.5480
_cell_measurement_theta_min      4.0670
_cell_volume                     2338.58(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  29.00   1.00    5.00    --  -41.11  19.00-120.00   32
  2  ω     -4.00  38.00   1.00    5.00    --  -41.11  19.00 120.00   42
  3  ω    -19.00  30.00   1.00    5.00    --  -41.11  37.00-180.00   49
  4  ω     -5.00  37.00   1.00    5.00    --  -41.11  19.00 -30.00   42
  5  ω    -18.00  28.00   1.00    5.00    --  -41.11  37.00 -90.00   46
  6  ω    -50.00  -9.00   1.00    5.00    --  -41.11 125.00   0.00   41
  7  ω     -4.00  36.00   1.00    5.00    --  -41.11  19.00  30.00   40
  8  ω     18.00  74.00   1.00    5.00    --   41.11 -99.00 -30.00   56
  9  ω     39.00  74.00   1.00    5.00    --   41.11-125.00 -90.00   35
 10  ω     43.00 100.00   1.00    5.00    --   41.11-134.00 150.00   57
 11  ω     58.00  90.00   1.00   21.00    --  112.00 -61.00  90.00   32
 12  ω     36.00  92.00   1.00   21.00    --  112.00-111.00  30.00   56
 13  ω    111.00 169.00   1.00   21.00    --  112.00 111.00-180.00   58
 14  ω     70.00 109.00   1.00   21.00    --  112.00-111.00 -60.00   39
 15  ω     37.00 109.00   1.00   21.00    --  112.00-111.00  60.00   72
 16  ω    132.00 175.00   1.00   21.00    --  112.00  77.00   0.00   43
 17  ω     40.00  71.00   1.00   21.00    --  112.00 -61.00-120.00   31
 18  ω     99.00 149.00   1.00   21.00    --  112.00  45.00  60.00   50
 19  ω    119.00 162.00   1.00   21.00    --  112.00  77.00 120.00   43
 20  ω    109.00 137.00   1.00   21.00    --  112.00 178.00 -90.00   28
 21  ω     52.00 109.00   1.00   21.00    --  112.00-111.00 -90.00   57
 22  ω     67.00  93.00   1.00   21.00    --  112.00 178.00 -90.00   26
 23  ω     37.00  90.00   1.00   21.00    --  112.00-111.00 -30.00   53
 24  ω     40.00  74.00   1.00   21.00    --  112.00 -61.00 -60.00   34
 25  ω     43.00  69.00   1.00   21.00    --  112.00-111.00 150.00   26
 26  ω     84.00 109.00   1.00   21.00    --  112.00-111.00 150.00   25
 27  ω     66.00 109.00   1.00   21.00    --  112.00-111.00 120.00   43
 28  ω     73.00 108.00   1.00   21.00    --  112.00-111.00-150.00   35
 29  ω     91.00 162.00   1.00   21.00    --  112.00  45.00-180.00   71
 30  ω     39.00  64.00   1.00   21.00    --  112.00 -45.00 150.00   25
 31  ω     53.00 109.00   1.00   21.00    --  112.00-111.00   0.00   56
 32  ω     39.00  84.00   1.00   21.00    --  112.00-111.00-120.00   45
 33  ω     75.00 109.00   1.00   21.00    --  112.00-111.00  90.00   34
 34  ω     41.00  70.00   1.00   21.00    --  112.00 -45.00  30.00   29
 35  ω     39.00  64.00   1.00   21.00    --  112.00 -45.00  60.00   25
 36  ω     43.00  69.00   1.00   21.00    --  112.00 -45.00  90.00   26
 37  ω     59.00 168.00   1.00   21.00    --  112.00  15.00 -30.00  109
 38  ω     82.00 133.00   1.00   21.00    --  112.00  15.00 150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0320660000
_diffrn_orient_matrix_UB_12      -0.0332645000
_diffrn_orient_matrix_UB_13      -0.1129992000
_diffrn_orient_matrix_UB_21      -0.0279152000
_diffrn_orient_matrix_UB_22      0.1074508000
_diffrn_orient_matrix_UB_23      -0.0083355000
_diffrn_orient_matrix_UB_31      0.1164362000
_diffrn_orient_matrix_UB_32      0.0408347000
_diffrn_orient_matrix_UB_33      0.0001105000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23697
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.808
_diffrn_reflns_theta_min         3.556
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
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    1.094
_exptl_crystal_description       plate
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0430
_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)+(0.0560P)²+0.5412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7911
_reflns_number_total             9701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02578g2.cif
_cod_data_source_block           (NON)Al-Et
_cod_database_code               7130332
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H60 Al1 N2 O1'
_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   0.997
_shelx_estimated_absorpt_t_min   0.994
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C22A \\sim C24A \\sim C23A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C21 \\sim C24A \\sim C22A \\sim C23A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
3. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C34(H34), C46(H46), C43(H43), C31(H31)
4.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C102(H10A,H10B), C101(H10C,H10D)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C11(H11), C3(H3), C39(H39), C27(H27), C41(H41), C29(H29),
 C28(H28), C40(H40)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C44(H44A,H44B,H44C), C35(H35A,H35B,
 H35C), C8(H8A,H8B,H8C), C47(H47A,H47B,H47C), C18(H18A,H18B,H18C), C48(H48A,
 H48B,H48C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C),
 C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C100(H10E,H10F,H10G), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C),
 C23A(H23D,H23E,H23F), C22A(H22D,H22E,H22F), C24A(H24D,H24E,H24F)
;
_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 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.879
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 0.71367(3) 0.71894(3) 0.70134(3) 0.02158(10) Uani 1 1 d . . . . .
O1 O 0.56858(7) 0.68363(7) 0.60450(6) 0.01973(18) Uani 1 1 d . . . . .
N1 N 0.74350(8) 0.79944(9) 0.61240(8) 0.0212(2) Uani 1 1 d . . . . .
N2 N 0.62987(9) 0.71786(9) 0.78994(8) 0.0232(2) Uani 1 1 d . . . . .
C1 C 0.48381(10) 0.68776(10) 0.64962(9) 0.0202(2) Uani 1 1 d . . . . .
C10 C 0.65624(10) 0.80432(10) 0.53562(9) 0.0202(2) Uani 1 1 d . . . . .
C6 C 0.38079(10) 0.68421(10) 0.59382(9) 0.0206(2) Uani 1 1 d . . . . .
C37 C 0.84802(10) 0.83292(11) 0.59919(10) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.46023(10) 0.74167(10) 0.46875(9) 0.0205(2) Uani 1 1 d . . . . .
C9 C 0.55943(10) 0.74286(10) 0.53091(9) 0.0195(2) Uani 1 1 d . . . . .
C5 C 0.30412(10) 0.69248(10) 0.64650(10) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.231561 0.690751 0.612124 0.027 Uiso 1 1 calc R U . . .
C13 C 0.46028(10) 0.80380(11) 0.39960(10) 0.0229(3) Uani 1 1 d . . . . .
H13 H 0.394182 0.805863 0.354552 0.028 Uiso 1 1 calc R U . . .
C2 C 0.51894(10) 0.70529(10) 0.75079(10) 0.0223(3) Uani 1 1 d . . . . .
C7 C 0.36194(10) 0.67401(11) 0.48269(9) 0.0221(3) Uani 1 1 d . . . . .
C11 C 0.65304(10) 0.86356(10) 0.46332(10) 0.0230(3) Uani 1 1 d . . . . .
H11 H 0.717628 0.904372 0.460583 0.028 Uiso 1 1 calc R U . . .
C4 C 0.33214(10) 0.70325(10) 0.74873(10) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.43926(11) 0.71033(11) 0.80091(10) 0.0249(3) Uani 1 1 d . . . . .
H3 H 0.458275 0.718580 0.870422 0.030 Uiso 1 1 calc R U . . .
C42 C 0.88468(11) 0.76802(12) 0.53112(11) 0.0273(3) Uani 1 1 d . . . . .
C25 C 0.66536(10) 0.71366(12) 0.89207(10) 0.0251(3) Uani 1 1 d . . . . .
C38 C 0.91097(11) 0.92958(11) 0.65185(11) 0.0285(3) Uani 1 1 d . . . . .
C12 C 0.55592(11) 0.86335(11) 0.39515(10) 0.0238(3) Uani 1 1 d . . . . .
C17 C 0.24390(11) 0.71003(11) 0.80264(11) 0.0268(3) Uani 1 1 d . . . . .
C26 C 0.66224(11) 0.61665(13) 0.91912(11) 0.0292(3) Uani 1 1 d . . . . .
C21 C 0.55244(12) 0.92824(12) 0.31579(11) 0.0303(3) Uani 1 1 d . U . . .
C15 C 0.25696(11) 0.70651(14) 0.43573(11) 0.0316(3) Uani 1 1 d . . . . .
H15A H 0.196369 0.661454 0.445973 0.047 Uiso 1 1 calc R U . . .
H15B H 0.248207 0.700179 0.365049 0.047 Uiso 1 1 calc R U . . .
H15C H 0.258925 0.778768 0.466033 0.047 Uiso 1 1 calc R U . . .
C30 C 0.70152(12) 0.80635(13) 0.96356(11) 0.0314(3) Uani 1 1 d . . . . .
C16 C 0.35785(12) 0.55981(12) 0.43495(11) 0.0298(3) Uani 1 1 d . . . . .
H16A H 0.424878 0.538396 0.465110 0.045 Uiso 1 1 calc R U . . .
H16B H 0.349179 0.553330 0.364269 0.045 Uiso 1 1 calc R U . . .
H16C H 0.296895 0.515290 0.445211 0.045 Uiso 1 1 calc R U . . .
C34 C 0.61797(13) 0.51493(13) 0.84412(12) 0.0345(3) Uani 1 1 d . . . . .
H34 H 0.607220 0.531105 0.777205 0.041 Uiso 1 1 calc R U . . .
C46 C 0.87295(12) 1.00207(12) 0.72389(13) 0.0349(3) Uani 1 1 d . . . . .
H46 H 0.817547 0.959643 0.745952 0.042 Uiso 1 1 calc R U . . .
C49 C 0.84275(11) 0.66402(13) 0.75419(11) 0.0306(3) Uani 1 1 d . . . . .
H49A H 0.821392 0.597233 0.772414 0.037 Uiso 1 1 calc R U . . .
H49B H 0.880973 0.650785 0.703009 0.037 Uiso 1 1 calc R U . . .
C43 C 0.82180(12) 0.66110(13) 0.47558(12) 0.0323(3) Uani 1 1 d . . . . .
H43 H 0.760216 0.644341 0.503800 0.039 Uiso 1 1 calc R U . . .
C39 C 1.00936(12) 0.96057(13) 0.63274(14) 0.0390(4) Uani 1 1 d . . . . .
H39 H 1.053295 1.025460 0.668142 0.047 Uiso 1 1 calc R U . . .
C27 C 0.69826(14) 0.61492(15) 1.01879(12) 0.0386(4) Uani 1 1 d . . . . .
H27 H 0.697530 0.550092 1.038290 0.046 Uiso 1 1 calc R U . . .
C41 C 0.98283(12) 0.80337(14) 0.51408(13) 0.0364(3) Uani 1 1 d . . . . .
H41 H 1.007847 0.760886 0.467599 0.044 Uiso 1 1 calc R U . . .
C29 C 0.73616(13) 0.80014(15) 1.06230(11) 0.0389(4) Uani 1 1 d . . . . .
H29 H 0.761007 0.862271 1.111503 0.047 Uiso 1 1 calc R U . . .
C28 C 0.73494(14) 0.70592(16) 1.08950(12) 0.0426(4) Uani 1 1 d . . . . .
H28 H 0.759331 0.703316 1.156941 0.051 Uiso 1 1 calc R U . . .
C44 C 0.89003(14) 0.57717(14) 0.48803(13) 0.0395(4) Uani 1 1 d . . . . .
H44A H 0.947876 0.588463 0.456289 0.059 Uiso 1 1 calc R U . . .
H44B H 0.844660 0.508637 0.457550 0.059 Uiso 1 1 calc R U . . .
H44C H 0.921262 0.580669 0.558221 0.059 Uiso 1 1 calc R U . . .
C31 C 0.69946(16) 0.91151(14) 0.93653(12) 0.0428(4) Uani 1 1 d . . . . .
H31 H 0.683313 0.900785 0.863347 0.051 Uiso 1 1 calc R U . . .
C35 C 0.69423(15) 0.43779(14) 0.85284(14) 0.0423(4) Uani 1 1 d . . . . .
H35A H 0.764552 0.470501 0.848592 0.063 Uiso 1 1 calc R U . . .
H35B H 0.664582 0.376402 0.799330 0.063 Uiso 1 1 calc R U . . .
H35C H 0.702526 0.416935 0.916197 0.063 Uiso 1 1 calc R U . . .
C8 C 0.91830(12) 0.74101(15) 0.84482(13) 0.0393(4) Uani 1 1 d . . . . .
H8A H 0.941262 0.806367 0.826292 0.059 Uiso 1 1 calc R U . . .
H8B H 0.981520 0.711679 0.870670 0.059 Uiso 1 1 calc R U . . .
H8C H 0.880411 0.754184 0.895425 0.059 Uiso 1 1 calc R U . . .
C40 C 1.04409(12) 0.89944(15) 0.56399(15) 0.0417(4) Uani 1 1 d . . . . .
H40 H 1.110124 0.923243 0.550852 0.050 Uiso 1 1 calc R U . . .
C102 C 0.00921(14) 0.49232(15) 0.94912(15) 0.0438(4) Uani 1 1 d . . . . .
H10A H -0.035670 0.532408 0.909332 0.053 Uiso 1 1 calc R U . . .
H10B H 0.085461 0.520988 0.955833 0.053 Uiso 1 1 calc R U . . .
C47 C 0.96339(17) 1.05932(16) 0.81514(15) 0.0513(5) Uani 1 1 d . . . . .
H47A H 1.000045 1.008801 0.845737 0.077 Uiso 1 1 calc R U . . .
H47B H 0.932990 1.098942 0.862133 0.077 Uiso 1 1 calc R U . . .
H47C H 1.015038 1.106860 0.795969 0.077 Uiso 1 1 calc R U . . .
C18 C 0.19749(16) 0.80750(15) 0.78923(16) 0.0470(4) Uani 1 1 d . . . . .
H18A H 0.254746 0.869047 0.817087 0.071 Uiso 1 1 calc R U . . .
H18B H 0.140986 0.811724 0.823016 0.071 Uiso 1 1 calc R U . . .
H18C H 0.166952 0.804254 0.718978 0.071 Uiso 1 1 calc R U . . .
C101 C -0.01685(16) 0.37963(15) 0.89435(16) 0.0489(4) Uani 1 1 d . . . . .
H10C H -0.092145 0.349651 0.889850 0.059 Uiso 1 1 calc R U . . .
H10D H 0.030596 0.339891 0.932042 0.059 Uiso 1 1 calc R U . . .
C48 C 0.81965(15) 1.08076(15) 0.67230(15) 0.0478(4) Uani 1 1 d . . . . .
H48A H 0.871479 1.120696 0.646786 0.072 Uiso 1 1 calc R U . . .
H48B H 0.795962 1.128047 0.719316 0.072 Uiso 1 1 calc R U . . .
H48C H 0.757379 1.043938 0.617768 0.072 Uiso 1 1 calc R U . . .
C33 C 0.80636(18) 0.98748(17) 0.98132(18) 0.0564(5) Uani 1 1 d . . . . .
H33A H 0.822048 1.002344 1.053174 0.085 Uiso 1 1 calc R U . . .
H33B H 0.801815 1.052137 0.957749 0.085 Uiso 1 1 calc R U . . .
H33C H 0.863880 0.956757 0.961809 0.085 Uiso 1 1 calc R U . . .
C36 C 0.50832(15) 0.46401(16) 0.85161(17) 0.0516(5) Uani 1 1 d . . . . .
H36A H 0.517171 0.443189 0.915028 0.077 Uiso 1 1 calc R U . . .
H36B H 0.478207 0.402618 0.798174 0.077 Uiso 1 1 calc R U . . .
H36C H 0.459459 0.513645 0.846434 0.077 Uiso 1 1 calc R U . . .
C45 C 0.77481(17) 0.65778(18) 0.36571(14) 0.0521(5) Uani 1 1 d . . . . .
H45A H 0.726003 0.707296 0.357948 0.078 Uiso 1 1 calc R U . . .
H45B H 0.735075 0.587600 0.332577 0.078 Uiso 1 1 calc R U . . .
H45C H 0.833376 0.676344 0.336507 0.078 Uiso 1 1 calc R U . . .
C19 C 0.15471(16) 0.61523(16) 0.75989(17) 0.0580(6) Uani 1 1 d . . . . .
H19A H 0.120687 0.614540 0.690784 0.087 Uiso 1 1 calc R U . . .
H19B H 0.100877 0.617638 0.796878 0.087 Uiso 1 1 calc R U . . .
H19C H 0.184917 0.552249 0.764366 0.087 Uiso 1 1 calc R U . . .
C32 C 0.60971(17) 0.95873(17) 0.96736(19) 0.0596(6) Uani 1 1 d . . . . .
H32A H 0.540215 0.913000 0.933144 0.089 Uiso 1 1 calc R U . . .
H32B H 0.609670 1.026963 0.950175 0.089 Uiso 1 1 calc R U . . .
H32C H 0.621631 0.966533 1.038560 0.089 Uiso 1 1 calc R U . . .
C100 C -0.00246(18) 0.36815(18) 0.79132(17) 0.0575(5) Uani 1 1 d . . . . .
H10E H -0.051829 0.404530 0.752659 0.086 Uiso 1 1 calc R U . . .
H10F H -0.018125 0.294351 0.759586 0.086 Uiso 1 1 calc R U . . .
H10G H 0.071846 0.398177 0.795323 0.086 Uiso 1 1 calc R U . . .
C20 C 0.28657(16) 0.7168(2) 0.91322(14) 0.0537(5) Uani 1 1 d . . . . .
H20A H 0.314517 0.653950 0.924359 0.081 Uiso 1 1 calc R U . . .
H20B H 0.228125 0.723073 0.944292 0.081 Uiso 1 1 calc R U . . .
H20C H 0.344418 0.777776 0.941852 0.081 Uiso 1 1 calc R U . . .
C24 C 0.4762(2) 1.0048(2) 0.3250(2) 0.0511(7) Uani 0.780(3) 1 d . . P A 1
H24A H 0.402832 0.966091 0.312587 0.077 Uiso 0.780(3) 1 calc R U P A 1
H24B H 0.477625 1.048757 0.276819 0.077 Uiso 0.780(3) 1 calc R U P A 1
H24C H 0.499256 1.048383 0.391459 0.077 Uiso 0.780(3) 1 calc R U P A 1
C23 C 0.5085(2) 0.85428(19) 0.21349(16) 0.0482(6) Uani 0.780(3) 1 d . . P A 1
H23A H 0.554119 0.802313 0.207673 0.072 Uiso 0.780(3) 1 calc R U P A 1
H23B H 0.508761 0.894368 0.162153 0.072 Uiso 0.780(3) 1 calc R U P A 1
H23C H 0.434781 0.819296 0.205855 0.072 Uiso 0.780(3) 1 calc R U P A 1
C22 C 0.6614(2) 0.9886(3) 0.3206(3) 0.0712(12) Uani 0.780(3) 1 d . . P A 1
H22A H 0.689903 1.038038 0.383910 0.107 Uiso 0.780(3) 1 calc R U P A 1
H22B H 0.654084 1.026447 0.267078 0.107 Uiso 0.780(3) 1 calc R U P A 1
H22C H 0.710714 0.940449 0.313932 0.107 Uiso 0.780(3) 1 calc R U P A 1
C23A C 0.6307(9) 0.8976(8) 0.2581(7) 0.051(2) Uani 0.220(3) 1 d . U P A 2
H23D H 0.703470 0.911350 0.302677 0.076 Uiso 0.220(3) 1 calc R U P A 2
H23E H 0.629433 0.938343 0.207008 0.076 Uiso 0.220(3) 1 calc R U P A 2
H23F H 0.609504 0.823527 0.227295 0.076 Uiso 0.220(3) 1 calc R U P A 2
C22A C 0.5992(9) 1.0443(7) 0.3710(6) 0.050(2) Uani 0.220(3) 1 d . U P A 2
H22D H 0.550244 1.069260 0.407577 0.075 Uiso 0.220(3) 1 calc R U P A 2
H22E H 0.606719 1.087218 0.322994 0.075 Uiso 0.220(3) 1 calc R U P A 2
H22F H 0.669813 1.048690 0.416807 0.075 Uiso 0.220(3) 1 calc R U P A 2
C24A C 0.4432(8) 0.9225(10) 0.2499(8) 0.065(3) Uani 0.220(3) 1 d . U P A 2
H24D H 0.415632 0.851618 0.210823 0.098 Uiso 0.220(3) 1 calc R U P A 2
H24E H 0.447424 0.970834 0.205815 0.098 Uiso 0.220(3) 1 calc R U P A 2
H24F H 0.394810 0.941250 0.289605 0.098 Uiso 0.220(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Al1 O1 81.81(4) . . ?
N1 Al1 C49 108.14(6) . . ?
N2 Al1 O1 81.48(4) . . ?
N2 Al1 N1 137.74(5) . . ?
N2 Al1 C49 108.12(6) . . ?
C49 Al1 O1 144.06(6) . . ?
C1 O1 Al1 112.95(7) . . ?
C9 O1 Al1 112.87(7) . . ?
C9 O1 C1 111.37(9) . . ?
C10 N1 Al1 116.36(8) . . ?
C10 N1 C37 115.24(10) . . ?
C37 N1 Al1 126.16(9) . . ?
C2 N2 Al1 116.91(9) . . ?
C2 N2 C25 115.58(10) . . ?
C25 N2 Al1 126.87(8) . . ?
C6 C1 O1 120.19(11) . . ?
C6 C1 C2 126.60(11) . . ?
C2 C1 O1 112.91(11) . . ?
N1 C10 C11 128.81(12) . . ?
C9 C10 N1 115.47(11) . . ?
C9 C10 C11 115.72(12) . . ?
C1 C6 C5 115.32(12) . . ?
C1 C6 C7 117.75(11) . . ?
C5 C6 C7 126.92(11) . . ?
C42 C37 N1 118.93(12) . . ?
C38 C37 N1 120.34(12) . . ?
C38 C37 C42 120.72(12) . . ?
C9 C14 C13 115.55(11) . . ?
C9 C14 C7 117.59(11) . . ?
C13 C14 C7 126.86(12) . . ?
C10 C9 O1 112.89(11) . . ?
C14 C9 O1 120.30(11) . . ?
C14 C9 C10 126.61(12) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.37(12) . . ?
C4 C5 H5 119.3 . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.38(12) . . ?
C12 C13 H13 119.3 . . ?
N2 C2 C3 128.52(12) . . ?
C1 C2 N2 115.22(11) . . ?
C1 C2 C3 116.25(12) . . ?
C6 C7 C14 106.38(10) . . ?
C6 C7 C16 109.02(11) . . ?
C14 C7 C16 108.49(11) . . ?
C15 C7 C6 111.73(11) . . ?
C15 C7 C14 111.99(11) . . ?
C15 C7 C16 109.12(12) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.80(12) . . ?
C12 C11 H11 119.6 . . ?
C5 C4 C17 119.09(12) . . ?
C3 C4 C5 120.06(12) . . ?
C3 C4 C17 120.83(12) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.13(12) . . ?
C4 C3 H3 119.9 . . ?
C37 C42 C43 122.70(12) . . ?
C41 C42 C37 118.78(14) . . ?
C41 C42 C43 118.51(14) . . ?
C26 C25 N2 119.58(13) . . ?
C30 C25 N2 119.58(13) . . ?
C30 C25 C26 120.83(13) . . ?
C37 C38 C46 122.03(12) . . ?
C39 C38 C37 118.04(15) . . ?
C39 C38 C46 119.86(14) . . ?
C13 C12 C21 119.52(12) . . ?
C11 C12 C13 119.69(12) . . ?
C11 C12 C21 120.79(12) . . ?
C18 C17 C4 109.30(12) . . ?
C18 C17 C20 107.47(15) . . ?
C19 C17 C4 109.63(12) . . ?
C19 C17 C18 109.14(16) . . ?
C19 C17 C20 108.58(16) . . ?
C20 C17 C4 112.64(12) . . ?
C25 C26 C34 122.18(13) . . ?
C27 C26 C25 118.34(15) . . ?
C27 C26 C34 119.46(15) . . ?
C12 C21 C23 108.63(14) . . ?
C12 C21 C22A 106.8(3) . . ?
C24 C21 C12 109.87(14) . . ?
C24 C21 C23 108.33(18) . . ?
C22 C21 C12 113.46(14) . . ?
C22 C21 C24 108.6(2) . . ?
C22 C21 C23 107.8(2) . . ?
C23A C21 C12 108.4(3) . . ?
C23A C21 C22A 105.8(5) . . ?
C24A C21 C12 114.9(4) . . ?
C24A C21 C23A 111.8(7) . . ?
C24A C21 C22A 108.6(6) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C30 C31 121.68(13) . . ?
C29 C30 C25 118.46(15) . . ?
C29 C30 C31 119.82(15) . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C34 H34 107.7 . . ?
C26 C34 C35 113.03(14) . . ?
C26 C34 C36 111.17(14) . . ?
C35 C34 H34 107.7 . . ?
C35 C34 C36 109.43(15) . . ?
C36 C34 H34 107.7 . . ?
C38 C46 H46 108.1 . . ?
C38 C46 C47 113.09(15) . . ?
C38 C46 C48 109.70(14) . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C48 C46 C47 109.75(15) . . ?
Al1 C49 H49A 109.5 . . ?
Al1 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C8 C49 Al1 110.77(11) . . ?
C8 C49 H49A 109.5 . . ?
C8 C49 H49B 109.5 . . ?
C42 C43 H43 107.6 . . ?
C42 C43 C44 111.91(13) . . ?
C42 C43 C45 112.03(15) . . ?
C44 C43 H43 107.6 . . ?
C44 C43 C45 109.75(14) . . ?
C45 C43 H43 107.6 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.66(16) . . ?
C40 C39 H39 119.2 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.10(16) . . ?
C28 C27 H27 119.4 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.79(16) . . ?
C40 C41 H41 119.6 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.24(16) . . ?
C28 C29 H29 119.4 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.02(15) . . ?
C29 C28 H28 120.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C31 H31 107.9 . . ?
C30 C31 C33 113.12(17) . . ?
C30 C31 C32 110.22(16) . . ?
C33 C31 H31 107.9 . . ?
C33 C31 C32 109.66(16) . . ?
C32 C31 H31 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C49 C8 H8A 109.5 . . ?
C49 C8 H8B 109.5 . . ?
C49 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C39 C40 C41 119.94(14) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C102 C102 H10A 108.7 2_567 . ?
C102 C102 H10B 108.7 2_567 . ?
H10A C102 H10B 107.6 . . ?
C101 C102 C102 114.01(19) . 2_567 ?
C101 C102 H10A 108.7 . . ?
C101 C102 H10B 108.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C102 C101 H10C 109.1 . . ?
C102 C101 H10D 109.1 . . ?
C102 C101 C100 112.34(17) . . ?
H10C C101 H10D 107.9 . . ?
C100 C101 H10C 109.1 . . ?
C100 C101 H10D 109.1 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
C101 C100 H10G 109.5 . . ?
H10E C100 H10F 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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 O1 1.9951(10) . ?
Al1 N1 1.8749(12) . ?
Al1 N2 1.8702(11) . ?
Al1 C49 1.9637(15) . ?
O1 C1 1.4155(14) . ?
O1 C9 1.4126(15) . ?
N1 C10 1.3948(17) . ?
N1 C37 1.4428(16) . ?
N2 C2 1.3939(17) . ?
N2 C25 1.4378(17) . ?
C1 C6 1.3765(18) . ?
C1 C2 1.3789(18) . ?
C10 C9 1.3858(17) . ?
C10 C11 1.4010(18) . ?
C6 C5 1.3999(17) . ?
C6 C7 1.5320(17) . ?
C37 C42 1.411(2) . ?
C37 C38 1.404(2) . ?
C14 C9 1.3772(18) . ?
C14 C13 1.3945(18) . ?
C14 C7 1.5361(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.3991(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.4034(18) . ?
C2 C3 1.4052(18) . ?
C7 C15 1.5272(18) . ?
C7 C16 1.546(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3982(19) . ?
C4 C3 1.3971(19) . ?
C4 C17 1.5417(17) . ?
C3 H3 0.9500 . ?
C42 C43 1.517(2) . ?
C42 C41 1.395(2) . ?
C25 C26 1.407(2) . ?
C25 C30 1.403(2) . ?
C38 C46 1.515(2) . ?
C38 C39 1.399(2) . ?
C12 C21 1.5366(19) . ?
C17 C18 1.528(2) . ?
C17 C19 1.517(2) . ?
C17 C20 1.530(2) . ?
C26 C34 1.519(2) . ?
C26 C27 1.397(2) . ?
C21 C24 1.533(3) . ?
C21 C23 1.547(3) . ?
C21 C22 1.512(3) . ?
C21 C23A 1.521(9) . ?
C21 C22A 1.571(9) . ?
C21 C24A 1.489(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 C29 1.398(2) . ?
C30 C31 1.516(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.526(2) . ?
C34 C36 1.532(2) . ?
C46 H46 1.0000 . ?
C46 C47 1.530(2) . ?
C46 C48 1.530(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C8 1.534(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.530(2) . ?
C43 C45 1.536(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.373(3) . ?
C28 H28 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.526(3) . ?
C31 C32 1.527(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C40 H40 0.9500 . ?
C102 C102 1.522(4) 2_567 ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C101 1.520(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C100 1.521(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 H10G 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 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 O1 C1 C6 168.18(10) . . . . ?
Al1 O1 C1 C2 -5.96(14) . . . . ?
Al1 O1 C9 C10 6.60(13) . . . . ?
Al1 O1 C9 C14 -168.61(10) . . . . ?
Al1 N1 C10 C9 -4.35(15) . . . . ?
Al1 N1 C10 C11 174.99(11) . . . . ?
Al1 N1 C37 C42 88.85(14) . . . . ?
Al1 N1 C37 C38 -92.50(15) . . . . ?
Al1 N2 C2 C1 4.38(16) . . . . ?
Al1 N2 C2 C3 -174.15(12) . . . . ?
Al1 N2 C25 C26 -89.16(15) . . . . ?
Al1 N2 C25 C30 91.55(15) . . . . ?
O1 Al1 N1 C10 6.25(9) . . . . ?
O1 Al1 N1 C37 -155.84(11) . . . . ?
O1 Al1 N2 C2 -5.99(10) . . . . ?
O1 Al1 N2 C25 164.37(13) . . . . ?
O1 C1 C6 C5 -177.87(11) . . . . ?
O1 C1 C6 C7 0.96(18) . . . . ?
O1 C1 C2 N2 1.33(17) . . . . ?
O1 C1 C2 C3 -179.95(12) . . . . ?
N1 Al1 N2 C2 61.74(13) . . . . ?
N1 Al1 N2 C25 -127.90(12) . . . . ?
N1 C10 C9 O1 -1.76(16) . . . . ?
N1 C10 C9 C14 173.08(12) . . . . ?
N1 C10 C11 C12 -175.98(13) . . . . ?
N1 C37 C42 C43 -3.9(2) . . . . ?
N1 C37 C42 C41 176.11(13) . . . . ?
N1 C37 C38 C46 0.1(2) . . . . ?
N1 C37 C38 C39 -176.90(13) . . . . ?
N2 Al1 N1 C10 -61.36(13) . . . . ?
N2 Al1 N1 C37 136.54(11) . . . . ?
N2 C2 C3 C4 175.20(14) . . . . ?
N2 C25 C26 C34 -2.6(2) . . . . ?
N2 C25 C26 C27 179.34(12) . . . . ?
N2 C25 C30 C29 -179.65(13) . . . . ?
N2 C25 C30 C31 2.9(2) . . . . ?
C1 O1 C9 C10 134.87(11) . . . . ?
C1 O1 C9 C14 -40.33(15) . . . . ?
C1 C6 C5 C4 -0.2(2) . . . . ?
C1 C6 C7 C14 -38.65(16) . . . . ?
C1 C6 C7 C15 -161.15(12) . . . . ?
C1 C6 C7 C16 78.16(14) . . . . ?
C1 C2 C3 C4 -3.3(2) . . . . ?
C10 N1 C37 C42 -73.41(16) . . . . ?
C10 N1 C37 C38 105.24(15) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C10 C11 C12 C21 -179.93(13) . . . . ?
C6 C1 C2 N2 -172.36(13) . . . . ?
C6 C1 C2 C3 6.4(2) . . . . ?
C6 C5 C4 C3 2.7(2) . . . . ?
C6 C5 C4 C17 -178.91(12) . . . . ?
C37 N1 C10 C9 159.71(12) . . . . ?
C37 N1 C10 C11 -20.9(2) . . . . ?
C37 C42 C43 C44 -126.35(15) . . . . ?
C37 C42 C43 C45 109.90(16) . . . . ?
C37 C42 C41 C40 1.0(2) . . . . ?
C37 C38 C46 C47 142.41(16) . . . . ?
C37 C38 C46 C48 -94.71(17) . . . . ?
C37 C38 C39 C40 0.6(2) . . . . ?
C14 C13 C12 C11 -2.2(2) . . . . ?
C14 C13 C12 C21 178.27(13) . . . . ?
C9 O1 C1 C6 39.95(16) . . . . ?
C9 O1 C1 C2 -134.19(12) . . . . ?
C9 C10 C11 C12 3.37(19) . . . . ?
C9 C14 C13 C12 -0.3(2) . . . . ?
C9 C14 C7 C6 38.27(16) . . . . ?
C9 C14 C7 C15 160.60(12) . . . . ?
C9 C14 C7 C16 -78.90(14) . . . . ?
C5 C6 C7 C14 140.03(13) . . . . ?
C5 C6 C7 C15 17.52(19) . . . . ?
C5 C6 C7 C16 -103.17(15) . . . . ?
C5 C4 C3 C2 -0.8(2) . . . . ?
C5 C4 C17 C18 -63.11(18) . . . . ?
C5 C4 C17 C19 56.5(2) . . . . ?
C5 C4 C17 C20 177.49(15) . . . . ?
C13 C14 C9 O1 179.30(11) . . . . ?
C13 C14 C9 C10 4.8(2) . . . . ?
C13 C14 C7 C6 -141.14(13) . . . . ?
C13 C14 C7 C15 -18.81(19) . . . . ?
C13 C14 C7 C16 101.69(16) . . . . ?
C13 C12 C21 C24 57.9(2) . . . . ?
C13 C12 C21 C23 -60.5(2) . . . . ?
C13 C12 C21 C22 179.7(2) . . . . ?
C13 C12 C21 C23A -124.9(5) . . . . ?
C13 C12 C21 C22A 121.5(4) . . . . ?
C13 C12 C21 C24A 1.0(6) . . . . ?
C2 N2 C25 C26 81.32(16) . . . . ?
C2 N2 C25 C30 -97.97(15) . . . . ?
C2 C1 C6 C5 -4.6(2) . . . . ?
C2 C1 C6 C7 174.23(13) . . . . ?
C7 C6 C5 C4 -178.88(13) . . . . ?
C7 C14 C9 O1 -0.18(18) . . . . ?
C7 C14 C9 C10 -174.67(12) . . . . ?
C7 C14 C13 C12 179.16(13) . . . . ?
C11 C10 C9 O1 178.81(11) . . . . ?
C11 C10 C9 C14 -6.3(2) . . . . ?
C11 C12 C21 C24 -121.67(18) . . . . ?
C11 C12 C21 C23 119.98(17) . . . . ?
C11 C12 C21 C22 0.1(3) . . . . ?
C11 C12 C21 C23A 55.6(5) . . . . ?
C11 C12 C21 C22A -58.0(4) . . . . ?
C11 C12 C21 C24A -178.6(6) . . . . ?
C3 C4 C17 C18 115.27(16) . . . . ?
C3 C4 C17 C19 -125.14(18) . . . . ?
C3 C4 C17 C20 -4.1(2) . . . . ?
C42 C37 C38 C46 178.70(14) . . . . ?
C42 C37 C38 C39 1.7(2) . . . . ?
C42 C41 C40 C39 1.2(3) . . . . ?
C25 N2 C2 C1 -167.08(12) . . . . ?
C25 N2 C2 C3 14.4(2) . . . . ?
C25 C26 C34 C35 129.34(15) . . . . ?
C25 C26 C34 C36 -107.13(17) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C25 C30 C29 C28 -0.1(2) . . . . ?
C25 C30 C31 C33 -130.17(16) . . . . ?
C25 C30 C31 C32 106.66(17) . . . . ?
C38 C37 C42 C43 177.41(14) . . . . ?
C38 C37 C42 C41 -2.5(2) . . . . ?
C38 C39 C40 C41 -2.1(3) . . . . ?
C17 C4 C3 C2 -179.21(13) . . . . ?
C26 C25 C30 C29 1.1(2) . . . . ?
C26 C25 C30 C31 -176.40(14) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C30 C25 C26 C34 176.66(13) . . . . ?
C30 C25 C26 C27 -1.4(2) . . . . ?
C30 C29 C28 C27 -0.5(3) . . . . ?
C34 C26 C27 C28 -177.34(15) . . . . ?
C46 C38 C39 C40 -176.46(16) . . . . ?
C49 Al1 N1 C10 150.70(10) . . . . ?
C49 Al1 N1 C37 -11.39(13) . . . . ?
C49 Al1 N2 C2 -150.32(11) . . . . ?
C49 Al1 N2 C25 20.04(14) . . . . ?
C43 C42 C41 C40 -178.90(15) . . . . ?
C39 C38 C46 C47 -40.7(2) . . . . ?
C39 C38 C46 C48 82.21(18) . . . . ?
C27 C26 C34 C35 -52.65(19) . . . . ?
C27 C26 C34 C36 70.88(19) . . . . ?
C41 C42 C43 C44 53.60(19) . . . . ?
C41 C42 C43 C45 -70.16(18) . . . . ?
C29 C30 C31 C33 52.4(2) . . . . ?
C29 C30 C31 C32 -70.8(2) . . . . ?
C31 C30 C29 C28 177.39(16) . . . . ?
C102 C102 C101 C100 177.3(2) 2_567 . . . ?
