#------------------------------------------------------------------------------
#$Date: 2025-11-29 23:17:58 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303969 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/60/1576027.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_1576027
loop_
_publ_author_name
'Wang, Peng'
'Su, Ziyao'
'Yang, Zeqian'
'Cheng, Jianhua'
'Yang, Hengquan'
'Kibeye, Israel M.'
'Chen, Xia'
_publ_section_title
;
 Bimetallic aluminum complexes bearing β-pyridyl-enamino ligands:
 synthesis, characterization and their applications in the ring-opening
 polymerization of ε-caprolactone
;
_journal_issue                   43
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4745
_journal_page_last               4754
_journal_paper_doi               10.1039/D5PY00481K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C36 H36 Al2 N4'
_chemical_formula_weight         578.65
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-04-12 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                105.266(4)
_cell_angle_beta                 96.587(4)
_cell_angle_gamma                90.018(4)
_cell_formula_units_Z            6
_cell_length_a                   11.2674(12)
_cell_length_b                   17.0489(18)
_cell_length_c                   26.606(3)
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.122
_cell_measurement_theta_min      2.957
_cell_volume                     4895.6(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114838
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.957
_exptl_absorpt_coefficient_mu    0.119
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         17299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0937
_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)+(0.1954P)²+8.9488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.2959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14110
_reflns_number_total             17299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5py00481k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1576022--1576027.cif.'
_cod_original_cell_volume        4895.5(9)
_cod_database_code               1576027
_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.
;
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.986
_olex2_submission_special_instructions 'No special instructions were received'
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 0.27260(14) 1.03414(10) 0.44513(6) 0.0263(4) Uani 1 1 d . . . . .
Al2 Al 0.32584(15) 1.07301(10) 0.23781(6) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.2037(4) 1.1060(3) 0.50381(17) 0.0246(9) Uani 1 1 d . . . . .
N2 N 0.1309(4) 1.0211(3) 0.39703(16) 0.0227(9) Uani 1 1 d . . . . .
N3 N 0.3879(4) 1.0532(3) 0.17081(18) 0.0300(10) Uani 1 1 d . . . . .
N4 N 0.3299(4) 0.9629(3) 0.24014(16) 0.0222(9) Uani 1 1 d . . . . .
C17 C 0.2255(4) 0.9880(3) 0.31679(19) 0.0216(10) Uani 1 1 d . . . . .
H17 H 0.2692 1.0368 0.3297 0.026 Uiso 1 1 calc R U . . .
C21 C 0.2443(4) 0.9365(3) 0.26809(19) 0.0204(10) Uani 1 1 d . . . . .
C22 C 0.4100(4) 0.9109(3) 0.2163(2) 0.0241(11) Uani 1 1 d . . . . .
C7 C 0.0218(4) 1.0432(3) 0.4105(2) 0.0218(10) Uani 1 1 d . . . . .
C16 C 0.1417(4) 0.9669(3) 0.34633(19) 0.0223(10) Uani 1 1 d . . . . .
C20 C 0.1766(5) 0.8644(3) 0.2485(2) 0.0246(11) Uani 1 1 d . . . . .
H20 H 0.1855 0.8309 0.2155 0.030 Uiso 1 1 calc R U . . .
C8 C -0.0855(5) 1.0275(3) 0.3700(2) 0.0261(11) Uani 1 1 d . . . . .
C18 C 0.0786(5) 0.8925(3) 0.3277(2) 0.0278(11) Uani 1 1 d . . . . .
H18 H 0.0259 0.8763 0.3478 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0007(5) 1.0868(3) 0.4602(2) 0.0253(11) Uani 1 1 d . . . . .
H6 H -0.0792 1.0959 0.4649 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4338(5) 0.8346(3) 0.2331(2) 0.0289(12) Uani 1 1 d . . . . .
C19 C 0.0958(5) 0.8428(3) 0.2785(2) 0.0289(12) Uani 1 1 d . . . . .
H19 H 0.0520 0.7939 0.2655 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4745(5) 0.9263(4) 0.1793(2) 0.0307(12) Uani 1 1 d . . . . .
H23 H 0.5363 0.8914 0.1699 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0845(5) 1.1193(3) 0.5049(2) 0.0251(11) Uani 1 1 d . . . . .
C30 C 0.4584(5) 0.9893(4) 0.1535(2) 0.0325(13) Uani 1 1 d . . . . .
C9 C -0.0868(6) 1.0516(4) 0.3243(2) 0.0336(13) Uani 1 1 d . . . . .
H9 H -0.0188 1.0763 0.3176 0.040 Uiso 1 1 calc R U . . .
C1 C 0.2805(5) 1.1446(4) 0.5464(2) 0.0346(13) Uani 1 1 d . . . . .
H1 H 0.3617 1.1357 0.5454 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0447(6) 1.1705(4) 0.5508(2) 0.0347(13) Uani 1 1 d . . . . .
H4 H -0.0367 1.1784 0.5521 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4070(6) 1.0952(5) 0.4306(2) 0.0445(16) Uani 1 1 d . . . . .
H14A H 0.4497 1.0598 0.4049 0.067 Uiso 1 1 calc R U . . .
H14B H 0.4599 1.1160 0.4624 0.067 Uiso 1 1 calc R U . . .
H14C H 0.3770 1.1396 0.4175 0.067 Uiso 1 1 calc R U . . .
C13 C -0.1878(5) 0.9905(4) 0.3794(3) 0.0381(14) Uani 1 1 d . . . . .
H13 H -0.1884 0.9748 0.4103 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4508(5) 0.8345(4) 0.2855(3) 0.0369(14) Uani 1 1 d . . . . .
H25 H 0.4483 0.8831 0.3113 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4716(6) 0.7627(5) 0.2997(3) 0.0508(19) Uani 1 1 d . . . . .
H26 H 0.4827 0.7631 0.3350 0.061 Uiso 1 1 calc R U . . .
C32 C 0.1619(6) 1.1094(4) 0.2286(3) 0.0448(16) Uani 1 1 d . . . . .
H32A H 0.1166 1.0708 0.2000 0.067 Uiso 1 1 calc R U . . .
H32B H 0.1629 1.1616 0.2213 0.067 Uiso 1 1 calc R U . . .
H32C H 0.1257 1.1137 0.2602 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1228(6) 1.2077(4) 0.5925(2) 0.0401(15) Uani 1 1 d . . . . .
H3 H 0.0956 1.2409 0.6223 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2452(6) 1.1960(4) 0.5906(2) 0.0416(15) Uani 1 1 d . . . . .
H2 H 0.3009 1.2223 0.6185 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4373(6) 0.7597(4) 0.1945(3) 0.0447(16) Uani 1 1 d . . . . .
H29 H 0.4247 0.7583 0.1591 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4411(6) 1.1462(4) 0.2894(3) 0.0426(15) Uani 1 1 d . . . . .
H31A H 0.4136 1.1575 0.3233 0.064 Uiso 1 1 calc R U . . .
H31B H 0.4492 1.1961 0.2796 0.064 Uiso 1 1 calc R U . . .
H31C H 0.5171 1.1209 0.2905 0.064 Uiso 1 1 calc R U . . .
C10 C -0.1884(7) 1.0392(4) 0.2882(2) 0.0483(19) Uani 1 1 d . . . . .
H10 H -0.1892 1.0567 0.2579 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3651(7) 1.1079(4) 0.1421(3) 0.0441(16) Uani 1 1 d . . . . .
H36 H 0.3141 1.1500 0.1538 0.053 Uiso 1 1 calc R U . . .
C11 C -0.2888(7) 1.0009(5) 0.2974(3) 0.060(2) Uani 1 1 d . . . . .
H11 H -0.3564 0.9913 0.2728 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3104(7) 0.9321(4) 0.4631(3) 0.0555(19) Uani 1 1 d . . . . .
H15A H 0.2971 0.9371 0.4988 0.083 Uiso 1 1 calc R U . . .
H15B H 0.3926 0.9202 0.4591 0.083 Uiso 1 1 calc R U . . .
H15C H 0.2600 0.8888 0.4402 0.083 Uiso 1 1 calc R U . . .
C33 C 0.5147(6) 0.9850(5) 0.1072(3) 0.0493(18) Uani 1 1 d . . . . .
H33 H 0.5670 0.9437 0.0956 0.059 Uiso 1 1 calc R U . . .
C12 C -0.2888(6) 0.9768(4) 0.3428(3) 0.055(2) Uani 1 1 d . . . . .
H12 H -0.3566 0.9514 0.3490 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4759(7) 0.6898(5) 0.2609(4) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.4900 0.6415 0.2702 0.074 Uiso 1 1 calc R U . . .
C28 C 0.4592(7) 0.6895(5) 0.2090(4) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.4629 0.6408 0.1834 0.072 Uiso 1 1 calc R U . . .
C35 C 0.4135(9) 1.1039(5) 0.0972(3) 0.064(2) Uani 1 1 d . . . . .
H35 H 0.3950 1.1418 0.0782 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4903(8) 1.0427(6) 0.0803(3) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.5263 1.0403 0.0502 0.073 Uiso 1 1 calc R U . . .
Al3 Al 0.32050(14) 0.65475(9) 0.44000(6) 0.0253(4) Uani 1 1 d . . . . .
Al4 Al 0.35674(16) 0.44641(11) 0.23211(7) 0.0321(4) Uani 1 1 d . . . . .
N5 N 0.2655(4) 0.6857(3) 0.50935(17) 0.0247(9) Uani 1 1 d . . . . .
N6 N 0.3159(4) 0.5417(2) 0.43421(16) 0.0206(9) Uani 1 1 d . . . . .
N7 N 0.4197(5) 0.4521(3) 0.16774(18) 0.0397(13) Uani 1 1 d . . . . .
N8 N 0.5047(4) 0.4703(3) 0.27524(16) 0.0241(9) Uani 1 1 d . . . . .
C53 C 0.4182(4) 0.5043(3) 0.35669(19) 0.0199(10) Uani 1 1 d . . . . .
H53 H 0.3756 0.5436 0.3445 0.024 Uiso 1 1 calc R U . . .
C52 C 0.3998(4) 0.4925(3) 0.40511(19) 0.0187(10) Uani 1 1 d . . . . .
C54 C 0.4987(4) 0.4586(3) 0.32623(19) 0.0208(10) Uani 1 1 d . . . . .
C43 C 0.2330(4) 0.5080(3) 0.4567(2) 0.0227(10) Uani 1 1 d . . . . .
C61 C 0.6125(5) 0.4807(3) 0.2587(2) 0.0230(11) Uani 1 1 d . . . . .
C44 C 0.2051(5) 0.4183(3) 0.4371(2) 0.0281(12) Uani 1 1 d . . . . .
C57 C 0.4656(5) 0.4349(3) 0.4240(2) 0.0256(11) Uani 1 1 d . . . . .
H57 H 0.4573 0.4280 0.4570 0.031 Uiso 1 1 calc R U . . .
C41 C 0.1926(5) 0.6351(4) 0.5247(2) 0.0280(12) Uani 1 1 d . . . . .
C56 C 0.5446(5) 0.3874(3) 0.3923(2) 0.0298(12) Uani 1 1 d . . . . .
H56 H 0.5868 0.3475 0.4041 0.036 Uiso 1 1 calc R U . . .
C65 C 0.6238(6) 0.4817(4) 0.2078(2) 0.0324(13) Uani 1 1 d . . . . .
H65 H 0.7009 0.4918 0.2013 0.039 Uiso 1 1 calc R U . . .
C55 C 0.5609(5) 0.3986(3) 0.3446(2) 0.0261(11) Uani 1 1 d . . . . .
H55 H 0.6134 0.3663 0.3242 0.031 Uiso 1 1 calc R U . . .
C42 C 0.1705(5) 0.5530(3) 0.4951(2) 0.0291(12) Uani 1 1 d . . . . .
H42 H 0.1054 0.5265 0.5026 0.035 Uiso 1 1 calc R U . . .
C49 C 0.1854(5) 0.3796(3) 0.3839(2) 0.0317(13) Uani 1 1 d . . . . .
H49 H 0.1896 0.4093 0.3594 0.038 Uiso 1 1 calc R U . . .
C58 C 0.7233(5) 0.4950(3) 0.2962(2) 0.0262(11) Uani 1 1 d . . . . .
C59 C 0.7319(5) 0.5565(4) 0.3433(2) 0.0331(13) Uani 1 1 d . . . . .
H59 H 0.6667 0.5883 0.3525 0.040 Uiso 1 1 calc R U . . .
C48 C 0.1595(6) 0.2964(4) 0.3672(3) 0.0484(18) Uani 1 1 d . . . . .
H48 H 0.1443 0.2706 0.3315 0.058 Uiso 1 1 calc R U . . .
C37 C 0.2949(5) 0.7608(3) 0.5410(2) 0.0314(12) Uani 1 1 d . . . . .
H37 H 0.3478 0.7937 0.5306 0.038 Uiso 1 1 calc R U . . .
C51 C 0.1998(7) 0.6873(4) 0.3912(3) 0.0453(16) Uani 1 1 d . . . . .
H51A H 0.2115 0.6593 0.3558 0.068 Uiso 1 1 calc R U . . .
H51B H 0.2072 0.7450 0.3958 0.068 Uiso 1 1 calc R U . . .
H51C H 0.1216 0.6737 0.3980 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2496(6) 0.7906(4) 0.5881(2) 0.0402(15) Uani 1 1 d . . . . .
H38 H 0.2720 0.8422 0.6094 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5347(6) 0.4694(4) 0.1639(2) 0.0357(14) Uani 1 1 d . . . . .
C45 C 0.2001(7) 0.3724(4) 0.4733(3) 0.0461(16) Uani 1 1 d . . . . .
H45 H 0.2134 0.3979 0.5090 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1414(6) 0.6657(4) 0.5719(2) 0.0375(14) Uani 1 1 d . . . . .
H40 H 0.0872 0.6332 0.5819 0.045 Uiso 1 1 calc R U . . .
C50 C 0.4838(6) 0.6977(4) 0.4458(3) 0.0483(17) Uani 1 1 d . . . . .
H50A H 0.5378 0.6660 0.4624 0.072 Uiso 1 1 calc R U . . .
H50B H 0.4890 0.7533 0.4664 0.072 Uiso 1 1 calc R U . . .
H50C H 0.5047 0.6948 0.4114 0.072 Uiso 1 1 calc R U . . .
C64 C 0.8237(5) 0.4498(4) 0.2835(3) 0.0369(14) Uani 1 1 d . . . . .
H64 H 0.8197 0.4100 0.2517 0.044 Uiso 1 1 calc R U . . .
C60 C 0.8394(7) 0.5696(4) 0.3761(2) 0.0458(17) Uani 1 1 d . . . . .
H60 H 0.8463 0.6109 0.4072 0.055 Uiso 1 1 calc R U . . .
C62 C 0.9366(6) 0.5217(5) 0.3628(3) 0.0506(18) Uani 1 1 d . . . . .
H62 H 1.0074 0.5302 0.3855 0.061 Uiso 1 1 calc R U . . .
C39 C 0.1705(6) 0.7419(4) 0.6026(2) 0.0437(16) Uani 1 1 d . . . . .
H39 H 0.1366 0.7611 0.6337 0.052 Uiso 1 1 calc R U . . .
C72 C 0.2321(6) 0.5271(5) 0.2444(3) 0.0457(16) Uani 1 1 d . . . . .
H72A H 0.1871 0.5184 0.2711 0.069 Uiso 1 1 calc R U . . .
H72B H 0.1796 0.5217 0.2125 0.069 Uiso 1 1 calc R U . . .
H72C H 0.2684 0.5808 0.2555 0.069 Uiso 1 1 calc R U . . .
C67 C 0.5658(8) 0.4741(5) 0.1145(2) 0.056(2) Uani 1 1 d . . . . .
H67 H 0.6446 0.4863 0.1113 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1564(7) 0.2522(4) 0.4038(4) 0.061(2) Uani 1 1 d . . . . .
H47 H 0.1412 0.1963 0.3925 0.073 Uiso 1 1 calc R U . . .
C63 C 0.9287(6) 0.4625(4) 0.3169(3) 0.0501(18) Uani 1 1 d . . . . .
H63 H 0.9940 0.4307 0.3080 0.060 Uiso 1 1 calc R U . . .
C71 C 0.3043(9) 0.3328(5) 0.2253(4) 0.075(3) Uani 1 1 d . . . . .
H71A H 0.3722 0.2986 0.2222 0.112 Uiso 1 1 calc R U . . .
H71B H 0.2474 0.3144 0.1946 0.112 Uiso 1 1 calc R U . . .
H71C H 0.2680 0.3304 0.2558 0.112 Uiso 1 1 calc R U . . .
C70 C 0.3381(8) 0.4396(6) 0.1244(3) 0.067(3) Uani 1 1 d . . . . .
H70 H 0.2591 0.4280 0.1277 0.080 Uiso 1 1 calc R U . . .
C46 C 0.1756(8) 0.2898(5) 0.4566(4) 0.063(2) Uani 1 1 d . . . . .
H46 H 0.1721 0.2597 0.4809 0.075 Uiso 1 1 calc R U . . .
C69 C 0.3653(10) 0.4429(6) 0.0769(3) 0.076(3) Uani 1 1 d . . . . .
H69 H 0.3067 0.4332 0.0482 0.091 Uiso 1 1 calc R U . . .
C68 C 0.4825(11) 0.4610(6) 0.0719(3) 0.078(3) Uani 1 1 d . . . . .
H68 H 0.5038 0.4642 0.0397 0.094 Uiso 1 1 calc R U . . .
Al5 Al 0.06137(14) 0.71435(10) -0.10513(6) 0.0273(4) Uani 1 1 d . . . . .
Al6 Al -0.02947(14) 0.65876(10) 0.10288(6) 0.0246(4) Uani 1 1 d . . . . .
N9 N 0.1504(4) 0.7409(3) -0.15775(17) 0.0265(10) Uani 1 1 d . . . . .
N10 N 0.1861(4) 0.7470(3) -0.05000(16) 0.0243(9) Uani 1 1 d . . . . .
N11 N -0.0920(4) 0.6808(3) 0.17054(16) 0.0224(9) Uani 1 1 d . . . . .
N12 N -0.0441(4) 0.7663(3) 0.09700(16) 0.0222(9) Uani 1 1 d . . . . .
C94 C -0.1275(5) 0.8169(3) 0.11994(19) 0.0231(11) Uani 1 1 d . . . . .
C88 C 0.1639(5) 0.7879(3) 0.00194(19) 0.0223(10) Uani 1 1 d . . . . .
C92 C 0.0464(4) 0.7999(3) 0.07420(19) 0.0218(10) Uani 1 1 d . . . . .
C93 C 0.0725(4) 0.7591(3) 0.02483(19) 0.0227(10) Uani 1 1 d . . . . .
H93 H 0.0290 0.7119 0.0065 0.027 Uiso 1 1 calc R U . . .
C91 C 0.1116(5) 0.8704(4) 0.1022(2) 0.0308(12) Uani 1 1 d . . . . .
H91 H 0.0957 0.8975 0.1358 0.037 Uiso 1 1 calc R U . . .
C95 C -0.1529(5) 0.8938(3) 0.1036(2) 0.0260(11) Uani 1 1 d . . . . .
C79 C 0.3021(5) 0.7327(3) -0.0595(2) 0.0229(10) Uani 1 1 d . . . . .
C102 C -0.1708(5) 0.7409(3) 0.1852(2) 0.0250(11) Uani 1 1 d . . . . .
C90 C 0.2009(5) 0.8996(3) 0.0792(2) 0.0327(13) Uani 1 1 d . . . . .
H90 H 0.2440 0.9470 0.0975 0.039 Uiso 1 1 calc R U . . .
C106 C -0.0621(5) 0.6311(3) 0.2019(2) 0.0321(13) Uani 1 1 d . . . . .
H106 H -0.0056 0.5919 0.1922 0.039 Uiso 1 1 calc R U . . .
C101 C -0.1933(5) 0.8004(3) 0.1566(2) 0.0288(12) Uani 1 1 d . . . . .
H101 H -0.2602 0.8315 0.1635 0.035 Uiso 1 1 calc R U . . .
C96 C -0.1669(5) 0.8951(3) 0.0516(2) 0.0305(12) Uani 1 1 d . . . . .
H96 H -0.1644 0.8468 0.0255 0.037 Uiso 1 1 calc R U . . .
C85 C 0.3542(5) 0.6710(3) 0.0149(2) 0.0278(11) Uani 1 1 d . . . . .
H85 H 0.2772 0.6480 0.0084 0.033 Uiso 1 1 calc R U . . .
C78 C 0.3391(5) 0.7252(3) -0.1075(2) 0.0274(11) Uani 1 1 d . . . . .
H78 H 0.4173 0.7091 -0.1108 0.033 Uiso 1 1 calc R U . . .
C80 C 0.3884(5) 0.7199(3) -0.0157(2) 0.0253(11) Uani 1 1 d . . . . .
C73 C 0.0897(6) 0.7562(4) -0.2010(2) 0.0325(13) Uani 1 1 d . . . . .
H73 H 0.0068 0.7581 -0.2032 0.039 Uiso 1 1 calc R U . . .
C89 C 0.2265(5) 0.8598(4) 0.0298(2) 0.0286(12) Uani 1 1 d . . . . .
H89 H 0.2856 0.8807 0.0149 0.034 Uiso 1 1 calc R U . . .
C105 C -0.1120(6) 0.6361(4) 0.2479(2) 0.0385(14) Uani 1 1 d . . . . .
H105 H -0.0881 0.6022 0.2691 0.046 Uiso 1 1 calc R U . . .
C104 C -0.1988(6) 0.6933(4) 0.2612(2) 0.0387(14) Uani 1 1 d . . . . .
H104 H -0.2371 0.6965 0.2908 0.046 Uiso 1 1 calc R U . . .
C77 C 0.2723(5) 0.7389(3) -0.1537(2) 0.0263(11) Uani 1 1 d . . . . .
C103 C -0.2271(5) 0.7448(4) 0.2305(2) 0.0334(13) Uani 1 1 d . . . . .
H103 H -0.2848 0.7834 0.2395 0.040 Uiso 1 1 calc R U . . .
C83 C 0.5472(6) 0.6905(4) 0.0651(2) 0.0432(15) Uani 1 1 d . . . . .
H83 H 0.6001 0.6815 0.0923 0.052 Uiso 1 1 calc R U . . .
C107 C 0.1371(6) 0.6277(4) 0.1117(3) 0.0486(17) Uani 1 1 d . . . . .
H10A H 0.1794 0.6421 0.0859 0.073 Uiso 1 1 calc R U . . .
H10B H 0.1401 0.5700 0.1073 0.073 Uiso 1 1 calc R U . . .
H10C H 0.1737 0.6556 0.1462 0.073 Uiso 1 1 calc R U . . .
C100 C -0.1605(6) 0.9666(4) 0.1423(2) 0.0388(14) Uani 1 1 d . . . . .
H100 H -0.1545 0.9661 0.1774 0.047 Uiso 1 1 calc R U . . .
C108 C -0.1418(7) 0.5823(4) 0.0517(3) 0.0467(16) Uani 1 1 d . . . . .
H10D H -0.2164 0.6081 0.0469 0.070 Uiso 1 1 calc R U . . .
H10E H -0.1548 0.5354 0.0642 0.070 Uiso 1 1 calc R U . . .
H10F H -0.1094 0.5658 0.0188 0.070 Uiso 1 1 calc R U . . .
C97 C -0.1849(6) 0.9680(4) 0.0377(2) 0.0403(15) Uani 1 1 d . . . . .
H97 H -0.1947 0.9684 0.0026 0.048 Uiso 1 1 calc R U . . .
C75 C 0.2683(6) 0.7660(4) -0.2386(2) 0.0410(15) Uani 1 1 d . . . . .
H75 H 0.3080 0.7741 -0.2656 0.049 Uiso 1 1 calc R U . . .
C84 C 0.4330(5) 0.6560(4) 0.0549(2) 0.0358(13) Uani 1 1 d . . . . .
H84 H 0.4092 0.6229 0.0749 0.043 Uiso 1 1 calc R U . . .
C74 C 0.1445(6) 0.7690(4) -0.2420(2) 0.0387(14) Uani 1 1 d . . . . .
H74 H 0.0999 0.7794 -0.2711 0.046 Uiso 1 1 calc R U . . .
C81 C 0.5050(5) 0.7528(4) -0.0051(2) 0.0377(14) Uani 1 1 d . . . . .
H81 H 0.5303 0.7851 -0.0253 0.045 Uiso 1 1 calc R U . . .
C76 C 0.3308(6) 0.7513(4) -0.1956(2) 0.0367(13) Uani 1 1 d . . . . .
H76 H 0.4137 0.7493 -0.1934 0.044 Uiso 1 1 calc R U . . .
C87 C -0.0756(6) 0.7844(5) -0.0951(3) 0.0479(17) Uani 1 1 d . . . . .
H87A H -0.1363 0.7585 -0.0819 0.072 Uiso 1 1 calc R U . . .
H87B H -0.1070 0.7939 -0.1280 0.072 Uiso 1 1 calc R U . . .
H87C H -0.0510 0.8354 -0.0703 0.072 Uiso 1 1 calc R U . . .
C82 C 0.5823(6) 0.7381(4) 0.0347(3) 0.0435(16) Uani 1 1 d . . . . .
H82 H 0.6596 0.7606 0.0413 0.052 Uiso 1 1 calc R U . . .
C98 C -0.1879(7) 1.0404(4) 0.0773(3) 0.0488(17) Uani 1 1 d . . . . .
H98 H -0.1975 1.0896 0.0686 0.059 Uiso 1 1 calc R U . . .
C99 C -0.1768(7) 1.0389(4) 0.1291(3) 0.0508(18) Uani 1 1 d . . . . .
H99 H -0.1803 1.0870 0.1553 0.061 Uiso 1 1 calc R U . . .
C86 C 0.0362(7) 0.5957(4) -0.1281(3) 0.0518(18) Uani 1 1 d . . . . .
H86A H 0.1115 0.5705 -0.1337 0.078 Uiso 1 1 calc R U . . .
H86B H -0.0169 0.5812 -0.1602 0.078 Uiso 1 1 calc R U . . .
H86C H 0.0019 0.5775 -0.1016 0.078 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N2 Al1 C15 110.7(3) . . ?
N2 Al1 N1 95.47(19) . . ?
C15 Al1 N1 108.2(3) . . ?
N2 Al1 C14 116.6(3) . . ?
C15 Al1 C14 116.6(3) . . ?
N1 Al1 C14 106.8(3) . . ?
N4 Al2 N3 94.9(2) . . ?
N4 Al2 C31 114.9(3) . . ?
N3 Al2 C31 106.8(3) . . ?
N4 Al2 C32 111.9(3) . . ?
N3 Al2 C32 107.8(3) . . ?
C31 Al2 C32 117.7(3) . . ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Al1 117.2(4) . . ?
C5 N1 Al1 124.5(4) . . ?
C7 N2 C16 119.6(4) . . ?
C7 N2 Al1 124.6(3) . . ?
C16 N2 Al1 114.1(3) . . ?
C36 N3 C30 119.7(5) . . ?
C36 N3 Al2 118.2(4) . . ?
C30 N3 Al2 122.0(4) . . ?
C22 N4 C21 120.9(4) . . ?
C22 N4 Al2 122.1(4) . . ?
C21 N4 Al2 117.0(3) . . ?
C21 C17 C16 120.9(5) . . ?
C21 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C20 C21 C17 119.2(5) . . ?
C20 C21 N4 123.3(4) . . ?
C17 C21 N4 117.5(4) . . ?
N4 C22 C23 123.2(5) . . ?
N4 C22 C24 118.7(5) . . ?
C23 C22 C24 118.0(5) . . ?
N2 C7 C6 124.1(5) . . ?
N2 C7 C8 120.6(4) . . ?
C6 C7 C8 115.1(4) . . ?
C18 C16 C17 119.6(5) . . ?
C18 C16 N2 122.6(5) . . ?
C17 C16 N2 117.7(4) . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C9 C8 C13 119.2(5) . . ?
C9 C8 C7 121.4(5) . . ?
C13 C8 C7 119.3(5) . . ?
C19 C18 C16 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C16 C18 H18 120.5 . . ?
C7 C6 C5 128.6(5) . . ?
C7 C6 H6 115.7 . . ?
C5 C6 H6 115.7 . . ?
C25 C24 C29 118.5(6) . . ?
C25 C24 C22 122.0(5) . . ?
C29 C24 C22 119.5(5) . . ?
C20 C19 C18 121.5(5) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C22 C23 C30 127.8(5) . . ?
C22 C23 H23 116.1 . . ?
C30 C23 H23 116.1 . . ?
N1 C5 C4 119.3(5) . . ?
N1 C5 C6 121.2(5) . . ?
C4 C5 C6 119.4(5) . . ?
N3 C30 C23 121.5(5) . . ?
N3 C30 C33 118.7(6) . . ?
C23 C30 C33 119.8(6) . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N1 C1 C2 123.8(6) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 C8 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C26 C25 C24 120.7(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.6(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
Al2 C32 H32A 109.5 . . ?
Al2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Al2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C1 C2 C3 117.9(6) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C28 C29 C24 120.3(7) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
Al2 C31 H31A 109.5 . . ?
Al2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Al2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C35 C36 N3 122.9(7) . . ?
C35 C36 H36 118.6 . . ?
N3 C36 H36 118.6 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
Al1 C15 H15A 109.5 . . ?
Al1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C33 C30 119.0(7) . . ?
C34 C33 H33 120.5 . . ?
C30 C33 H33 120.5 . . ?
C11 C12 C13 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.9(7) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C36 C35 C34 118.6(7) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C34 C33 120.9(7) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N6 Al3 C51 113.4(3) . . ?
N6 Al3 N5 94.85(19) . . ?
C51 Al3 N5 107.6(3) . . ?
N6 Al3 C50 112.0(3) . . ?
C51 Al3 C50 117.6(3) . . ?
N5 Al3 C50 108.7(3) . . ?
N8 Al4 N7 95.5(2) . . ?
N8 Al4 C72 117.9(3) . . ?
N7 Al4 C72 106.9(3) . . ?
N8 Al4 C71 109.7(3) . . ?
N7 Al4 C71 109.1(4) . . ?
C72 Al4 C71 115.5(4) . . ?
C37 N5 C41 119.9(5) . . ?
C37 N5 Al3 118.9(4) . . ?
C41 N5 Al3 121.1(4) . . ?
C43 N6 C52 120.8(4) . . ?
C43 N6 Al3 120.9(3) . . ?
C52 N6 Al3 118.2(3) . . ?
C66 N7 C70 119.1(6) . . ?
C66 N7 Al4 125.2(4) . . ?
C70 N7 Al4 115.6(6) . . ?
C61 N8 C54 120.6(4) . . ?
C61 N8 Al4 125.7(3) . . ?
C54 N8 Al4 112.3(3) . . ?
C54 C53 C52 121.4(4) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C57 C52 C53 119.5(4) . . ?
C57 C52 N6 122.2(4) . . ?
C53 C52 N6 118.3(4) . . ?
C53 C54 C55 118.7(5) . . ?
C53 C54 N8 117.5(4) . . ?
C55 C54 N8 123.5(5) . . ?
N6 C43 C42 122.9(5) . . ?
N6 C43 C44 118.8(4) . . ?
C42 C43 C44 118.2(5) . . ?
N8 C61 C65 122.7(5) . . ?
N8 C61 C58 120.3(4) . . ?
C65 C61 C58 117.0(5) . . ?
C49 C44 C45 119.1(6) . . ?
C49 C44 C43 121.6(5) . . ?
C45 C44 C43 119.3(5) . . ?
C52 C57 C56 118.7(5) . . ?
C52 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
N5 C41 C42 121.2(5) . . ?
N5 C41 C40 118.3(5) . . ?
C42 C41 C40 120.5(5) . . ?
C55 C56 C57 121.4(5) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C61 C65 C66 129.3(6) . . ?
C61 C65 H65 115.3 . . ?
C66 C65 H65 115.3 . . ?
C56 C55 C54 120.3(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C43 C42 C41 128.2(5) . . ?
C43 C42 H42 115.9 . . ?
C41 C42 H42 115.9 . . ?
C44 C49 C48 120.1(6) . . ?
C44 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C64 C58 C59 118.6(5) . . ?
C64 C58 C61 119.9(5) . . ?
C59 C58 C61 121.4(5) . . ?
C60 C59 C58 119.1(6) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C47 C48 C49 119.6(7) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
N5 C37 C38 122.5(6) . . ?
N5 C37 H37 118.7 . . ?
C38 C37 H37 118.7 . . ?
Al3 C51 H51A 109.5 . . ?
Al3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Al3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C39 C38 C37 118.2(6) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
N7 C66 C67 118.5(6) . . ?
N7 C66 C65 121.3(5) . . ?
C67 C66 C65 120.1(7) . . ?
C46 C45 C44 120.7(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C39 C40 C41 120.7(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
Al3 C50 H50A 109.5 . . ?
Al3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Al3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C63 C64 C58 121.5(6) . . ?
C63 C64 H64 119.3 . . ?
C58 C64 H64 119.3 . . ?
C62 C60 C59 120.7(6) . . ?
C62 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C63 C62 C60 120.3(6) . . ?
C63 C62 H62 119.9 . . ?
C60 C62 H62 119.9 . . ?
C40 C39 C38 120.3(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
Al4 C72 H72A 109.5 . . ?
Al4 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Al4 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C67 C66 121.0(9) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C62 C63 C64 119.8(7) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
Al4 C71 H71A 109.5 . . ?
Al4 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Al4 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C70 N7 123.7(9) . . ?
C69 C70 H70 118.2 . . ?
N7 C70 H70 118.2 . . ?
C45 C46 C47 119.6(7) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C70 C69 C68 118.4(7) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C67 C68 C69 119.2(7) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
N10 Al5 C87 112.4(3) . . ?
N10 Al5 N9 94.7(2) . . ?
C87 Al5 N9 109.2(3) . . ?
N10 Al5 C86 112.4(3) . . ?
C87 Al5 C86 119.9(3) . . ?
N9 Al5 C86 105.0(3) . . ?
N12 Al6 N11 94.79(19) . . ?
N12 Al6 C108 112.5(3) . . ?
N11 Al6 C108 107.5(3) . . ?
N12 Al6 C107 112.6(3) . . ?
N11 Al6 C107 109.0(3) . . ?
C108 Al6 C107 117.8(3) . . ?
C73 N9 C77 119.1(5) . . ?
C73 N9 Al5 119.3(4) . . ?
C77 N9 Al5 121.4(4) . . ?
C79 N10 C88 118.4(4) . . ?
C79 N10 Al5 119.8(3) . . ?
C88 N10 Al5 121.8(3) . . ?
C106 N11 C102 119.5(5) . . ?
C106 N11 Al6 118.5(4) . . ?
C102 N11 Al6 121.9(3) . . ?
C94 N12 C92 118.3(4) . . ?
C94 N12 Al6 122.4(3) . . ?
C92 N12 Al6 118.7(3) . . ?
N12 C94 C101 123.4(5) . . ?
N12 C94 C95 119.0(4) . . ?
C101 C94 C95 117.5(5) . . ?
C89 C88 C93 118.5(5) . . ?
C89 C88 N10 121.2(5) . . ?
C93 C88 N10 120.2(5) . . ?
C93 C92 C91 120.0(5) . . ?
C93 C92 N12 119.0(5) . . ?
C91 C92 N12 121.0(5) . . ?
C92 C93 C88 120.9(5) . . ?
C92 C93 H93 119.6 . . ?
C88 C93 H93 119.6 . . ?
C92 C91 C90 119.1(5) . . ?
C92 C91 H91 120.4 . . ?
C90 C91 H91 120.4 . . ?
C96 C95 C100 118.9(5) . . ?
C96 C95 C94 122.1(5) . . ?
C100 C95 C94 118.9(5) . . ?
C78 C79 N10 122.9(5) . . ?
C78 C79 C80 119.5(5) . . ?
N10 C79 C80 117.5(4) . . ?
N11 C102 C103 118.7(5) . . ?
N11 C102 C101 121.0(5) . . ?
C103 C102 C101 120.3(5) . . ?
C89 C90 C91 121.1(5) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
N11 C106 C105 122.8(5) . . ?
N11 C106 H106 118.6 . . ?
C105 C106 H106 118.6 . . ?
C94 C101 C102 127.4(5) . . ?
C94 C101 H101 116.3 . . ?
C102 C101 H101 116.3 . . ?
C95 C96 C97 120.9(5) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 H96 119.6 . . ?
C84 C85 C80 120.9(5) . . ?
C84 C85 H85 119.5 . . ?
C80 C85 H85 119.5 . . ?
C79 C78 C77 128.2(5) . . ?
C79 C78 H78 115.9 . . ?
C77 C78 H78 115.9 . . ?
C85 C80 C81 118.0(5) . . ?
C85 C80 C79 119.4(5) . . ?
C81 C80 C79 122.5(5) . . ?
N9 C73 C74 123.3(6) . . ?
N9 C73 H73 118.3 . . ?
C74 C73 H73 118.3 . . ?
C90 C89 C88 120.3(5) . . ?
C90 C89 H89 119.9 . . ?
C88 C89 H89 119.9 . . ?
C106 C105 C104 118.1(5) . . ?
C106 C105 H105 121.0 . . ?
C104 C105 H105 121.0 . . ?
C103 C104 C105 119.3(5) . . ?
C103 C104 H104 120.4 . . ?
C105 C104 H104 120.4 . . ?
N9 C77 C76 118.7(5) . . ?
N9 C77 C78 120.2(5) . . ?
C76 C77 C78 121.2(5) . . ?
C104 C103 C102 121.4(6) . . ?
C104 C103 H103 119.3 . . ?
C102 C103 H103 119.3 . . ?
C82 C83 C84 119.7(6) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
Al6 C107 H10A 109.5 . . ?
Al6 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
Al6 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C99 C100 C95 120.7(6) . . ?
C99 C100 H100 119.7 . . ?
C95 C100 H100 119.7 . . ?
Al6 C108 H10D 109.5 . . ?
Al6 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
Al6 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C96 C97 C98 119.2(6) . . ?
C96 C97 H97 120.4 . . ?
C98 C97 H97 120.4 . . ?
C76 C75 C74 119.6(6) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C85 C84 C83 119.8(6) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C73 C74 C75 118.1(5) . . ?
C73 C74 H74 121.0 . . ?
C75 C74 H74 121.0 . . ?
C82 C81 C80 120.7(6) . . ?
C82 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
C75 C76 C77 121.2(6) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
Al5 C87 H87A 109.5 . . ?
Al5 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
Al5 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C81 C82 C83 120.8(6) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C99 C98 C97 120.0(6) . . ?
C99 C98 H98 120.0 . . ?
C97 C98 H98 120.0 . . ?
C100 C99 C98 120.3(6) . . ?
C100 C99 H99 119.8 . . ?
C98 C99 H99 119.8 . . ?
Al5 C86 H86A 109.5 . . ?
Al5 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
Al5 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 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 N2 1.902(4) . ?
Al1 C15 1.957(7) . ?
Al1 N1 1.953(5) . ?
Al1 C14 1.968(7) . ?
Al2 N4 1.895(4) . ?
Al2 N3 1.937(5) . ?
Al2 C31 1.952(6) . ?
Al2 C32 1.958(7) . ?
N1 C1 1.358(7) . ?
N1 C5 1.365(7) . ?
N2 C7 1.346(7) . ?
N2 C16 1.439(6) . ?
N3 C36 1.362(8) . ?
N3 C30 1.360(8) . ?
N4 C22 1.357(7) . ?
N4 C21 1.423(7) . ?
C17 C21 1.399(7) . ?
C17 C16 1.399(7) . ?
C17 H17 0.9300 . ?
C21 C20 1.392(7) . ?
C22 C23 1.366(8) . ?
C22 C24 1.496(8) . ?
C7 C6 1.382(7) . ?
C7 C8 1.499(7) . ?
C16 C18 1.395(8) . ?
C20 C19 1.388(8) . ?
C20 H20 0.9300 . ?
C8 C9 1.381(8) . ?
C8 C13 1.392(8) . ?
C18 C19 1.393(8) . ?
C18 H18 0.9300 . ?
C6 C5 1.418(7) . ?
C6 H6 0.9300 . ?
C24 C25 1.386(9) . ?
C24 C29 1.416(9) . ?
C19 H19 0.9300 . ?
C23 C30 1.421(9) . ?
C23 H23 0.9300 . ?
C5 C4 1.420(8) . ?
C30 C33 1.434(8) . ?
C9 C10 1.385(9) . ?
C9 H9 0.9300 . ?
C1 C2 1.370(9) . ?
C1 H1 0.9300 . ?
C4 C3 1.346(9) . ?
C4 H4 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 C12 1.387(9) . ?
C13 H13 0.9300 . ?
C25 C26 1.386(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(12) . ?
C26 H26 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C3 C2 1.397(9) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C29 C28 1.366(11) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C10 C11 1.384(12) . ?
C10 H10 0.9300 . ?
C36 C35 1.354(10) . ?
C36 H36 0.9300 . ?
C11 C12 1.374(12) . ?
C11 H11 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C33 C34 1.371(11) . ?
C33 H33 0.9300 . ?
C12 H12 0.9300 . ?
C27 C28 1.370(12) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C35 C34 1.372(13) . ?
C35 H35 0.9300 . ?
C34 H34 0.9300 . ?
Al3 N6 1.892(4) . ?
Al3 C51 1.954(7) . ?
Al3 N5 1.954(5) . ?
Al3 C50 1.954(7) . ?
Al4 N8 1.892(5) . ?
Al4 N7 1.952(6) . ?
Al4 C72 1.960(7) . ?
Al4 C71 1.980(8) . ?
N5 C37 1.351(7) . ?
N5 C41 1.360(7) . ?
N6 C43 1.367(7) . ?
N6 C52 1.423(6) . ?
N7 C66 1.349(9) . ?
N7 C70 1.359(8) . ?
N8 C61 1.366(7) . ?
N8 C54 1.431(6) . ?
C53 C54 1.387(7) . ?
C53 C52 1.393(7) . ?
C53 H53 0.9300 . ?
C52 C57 1.394(7) . ?
C54 C55 1.400(7) . ?
C43 C42 1.371(8) . ?
C43 C44 1.501(8) . ?
C61 C65 1.377(7) . ?
C61 C58 1.483(7) . ?
C44 C49 1.387(8) . ?
C44 C45 1.396(9) . ?
C57 C56 1.405(8) . ?
C57 H57 0.9300 . ?
C41 C42 1.419(8) . ?
C41 C40 1.416(8) . ?
C56 C55 1.366(8) . ?
C56 H56 0.9300 . ?
C65 C66 1.421(9) . ?
C65 H65 0.9300 . ?
C55 H55 0.9300 . ?
C42 H42 0.9300 . ?
C49 C48 1.390(9) . ?
C49 H49 0.9300 . ?
C58 C64 1.393(8) . ?
C58 C59 1.400(8) . ?
C59 C60 1.390(9) . ?
C59 H59 0.9300 . ?
C48 C47 1.383(12) . ?
C48 H48 0.9300 . ?
C37 C38 1.379(9) . ?
C37 H37 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C38 C39 1.372(10) . ?
C38 H38 0.9300 . ?
C66 C67 1.422(9) . ?
C45 C46 1.378(11) . ?
C45 H45 0.9300 . ?
C40 C39 1.358(9) . ?
C40 H40 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C64 C63 1.376(9) . ?
C64 H64 0.9300 . ?
C60 C62 1.388(11) . ?
C60 H60 0.9300 . ?
C62 C63 1.358(11) . ?
C62 H62 0.9300 . ?
C39 H39 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C67 C68 1.355(12) . ?
C67 H67 0.9300 . ?
C47 C46 1.375(12) . ?
C47 H47 0.9300 . ?
C63 H63 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C70 C69 1.350(12) . ?
C70 H70 0.9300 . ?
C46 H46 0.9300 . ?
C69 C68 1.386(15) . ?
C69 H69 0.9300 . ?
C68 H68 0.9300 . ?
Al5 N10 1.880(4) . ?
Al5 C87 1.952(7) . ?
Al5 N9 1.956(5) . ?
Al5 C86 1.963(7) . ?
Al6 N12 1.887(4) . ?
Al6 N11 1.953(4) . ?
Al6 C108 1.956(7) . ?
Al6 C107 1.956(6) . ?
N9 C73 1.357(7) . ?
N9 C77 1.366(7) . ?
N10 C79 1.369(7) . ?
N10 C88 1.425(7) . ?
N11 C106 1.356(7) . ?
N11 C102 1.363(7) . ?
N12 C94 1.361(7) . ?
N12 C92 1.436(7) . ?
C94 C101 1.375(8) . ?
C94 C95 1.505(7) . ?
C88 C89 1.396(8) . ?
C88 C93 1.405(7) . ?
C92 C93 1.380(7) . ?
C92 C91 1.392(8) . ?
C93 H93 0.9300 . ?
C91 C90 1.392(8) . ?
C91 H91 0.9300 . ?
C95 C96 1.378(7) . ?
C95 C100 1.399(8) . ?
C79 C78 1.362(7) . ?
C79 C80 1.492(7) . ?
C102 C103 1.410(8) . ?
C102 C101 1.427(8) . ?
C90 C89 1.373(8) . ?
C90 H90 0.9300 . ?
C106 C105 1.386(9) . ?
C106 H106 0.9300 . ?
C101 H101 0.9300 . ?
C96 C97 1.395(8) . ?
C96 H96 0.9300 . ?
C85 C84 1.382(8) . ?
C85 C80 1.394(8) . ?
C85 H85 0.9300 . ?
C78 C77 1.439(8) . ?
C78 H78 0.9300 . ?
C80 C81 1.396(8) . ?
C73 C74 1.376(8) . ?
C73 H73 0.9300 . ?
C89 H89 0.9300 . ?
C105 C104 1.390(9) . ?
C105 H105 0.9300 . ?
C104 C103 1.364(9) . ?
C104 H104 0.9300 . ?
C77 C76 1.418(8) . ?
C103 H103 0.9300 . ?
C83 C82 1.373(10) . ?
C83 C84 1.383(9) . ?
C83 H83 0.9300 . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C100 C99 1.375(9) . ?
C100 H100 0.9300 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C97 C98 1.399(10) . ?
C97 H97 0.9300 . ?
C75 C76 1.355(9) . ?
C75 C74 1.389(10) . ?
C75 H75 0.9300 . ?
C84 H84 0.9300 . ?
C74 H74 0.9300 . ?
C81 C82 1.369(9) . ?
C81 H81 0.9300 . ?
C76 H76 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C82 H82 0.9300 . ?
C98 C99 1.377(10) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
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
N3 Al2 N4 C22 28.7(4) . . . . ?
C31 Al2 N4 C22 -82.4(5) . . . . ?
C32 Al2 N4 C22 140.1(4) . . . . ?
N3 Al2 N4 C21 -151.1(4) . . . . ?
C31 Al2 N4 C21 97.7(4) . . . . ?
C32 Al2 N4 C21 -39.8(4) . . . . ?
C16 C17 C21 C20 1.4(7) . . . . ?
C16 C17 C21 N4 179.2(4) . . . . ?
C22 N4 C21 C20 -46.2(7) . . . . ?
Al2 N4 C21 C20 133.6(4) . . . . ?
C22 N4 C21 C17 136.2(5) . . . . ?
Al2 N4 C21 C17 -44.0(6) . . . . ?
C21 N4 C22 C23 164.2(5) . . . . ?
Al2 N4 C22 C23 -15.7(7) . . . . ?
C21 N4 C22 C24 -18.9(7) . . . . ?
Al2 N4 C22 C24 161.2(4) . . . . ?
C16 N2 C7 C6 171.9(5) . . . . ?
Al1 N2 C7 C6 7.9(7) . . . . ?
C16 N2 C7 C8 -13.6(7) . . . . ?
Al1 N2 C7 C8 -177.6(4) . . . . ?
C21 C17 C16 C18 1.8(8) . . . . ?
C21 C17 C16 N2 177.4(4) . . . . ?
C7 N2 C16 C18 -52.0(7) . . . . ?
Al1 N2 C16 C18 113.6(5) . . . . ?
C7 N2 C16 C17 132.6(5) . . . . ?
Al1 N2 C16 C17 -61.8(5) . . . . ?
C17 C21 C20 C19 -3.0(8) . . . . ?
N4 C21 C20 C19 179.4(5) . . . . ?
N2 C7 C8 C9 -51.5(7) . . . . ?
C6 C7 C8 C9 123.4(6) . . . . ?
N2 C7 C8 C13 130.8(5) . . . . ?
C6 C7 C8 C13 -54.2(7) . . . . ?
C17 C16 C18 C19 -3.5(8) . . . . ?
N2 C16 C18 C19 -178.8(5) . . . . ?
N2 C7 C6 C5 2.9(9) . . . . ?
C8 C7 C6 C5 -171.8(5) . . . . ?
N4 C22 C24 C25 -44.8(7) . . . . ?
C23 C22 C24 C25 132.3(6) . . . . ?
N4 C22 C24 C29 134.2(5) . . . . ?
C23 C22 C24 C29 -48.7(7) . . . . ?
C21 C20 C19 C18 1.4(8) . . . . ?
C16 C18 C19 C20 1.9(8) . . . . ?
N4 C22 C23 C30 -10.6(9) . . . . ?
C24 C22 C23 C30 172.4(5) . . . . ?
C1 N1 C5 C4 -2.1(7) . . . . ?
Al1 N1 C5 C4 177.4(4) . . . . ?
C1 N1 C5 C6 174.4(5) . . . . ?
Al1 N1 C5 C6 -6.1(7) . . . . ?
C7 C6 C5 N1 -3.7(9) . . . . ?
C7 C6 C5 C4 172.8(5) . . . . ?
C36 N3 C30 C23 -173.4(5) . . . . ?
Al2 N3 C30 C23 10.4(7) . . . . ?
C36 N3 C30 C33 4.9(8) . . . . ?
Al2 N3 C30 C33 -171.3(4) . . . . ?
C22 C23 C30 N3 13.3(9) . . . . ?
C22 C23 C30 C33 -165.1(6) . . . . ?
C13 C8 C9 C10 0.1(8) . . . . ?
C7 C8 C9 C10 -177.6(5) . . . . ?
C5 N1 C1 C2 0.4(9) . . . . ?
Al1 N1 C1 C2 -179.2(5) . . . . ?
N1 C5 C4 C3 1.9(9) . . . . ?
C6 C5 C4 C3 -174.7(6) . . . . ?
C9 C8 C13 C12 1.1(9) . . . . ?
C7 C8 C13 C12 178.8(6) . . . . ?
C29 C24 C25 C26 0.4(9) . . . . ?
C22 C24 C25 C26 179.4(5) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
C5 C4 C3 C2 0.1(10) . . . . ?
N1 C1 C2 C3 1.6(10) . . . . ?
C4 C3 C2 C1 -1.8(10) . . . . ?
C25 C24 C29 C28 -1.2(9) . . . . ?
C22 C24 C29 C28 179.8(6) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C30 N3 C36 C35 -2.7(10) . . . . ?
Al2 N3 C36 C35 173.7(6) . . . . ?
C9 C10 C11 C12 1.6(10) . . . . ?
N3 C30 C33 C34 -3.8(9) . . . . ?
C23 C30 C33 C34 174.6(6) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C8 C13 C12 C11 -0.9(10) . . . . ?
C25 C26 C27 C28 -0.2(11) . . . . ?
C24 C29 C28 C27 1.2(11) . . . . ?
C26 C27 C28 C29 -0.6(12) . . . . ?
N3 C36 C35 C34 -1.0(12) . . . . ?
C36 C35 C34 C33 2.2(13) . . . . ?
C30 C33 C34 C35 0.2(12) . . . . ?
C51 Al3 N6 C43 -79.3(5) . . . . ?
N5 Al3 N6 C43 32.3(4) . . . . ?
C50 Al3 N6 C43 144.7(4) . . . . ?
C51 Al3 N6 C52 99.7(4) . . . . ?
N5 Al3 N6 C52 -148.8(4) . . . . ?
C50 Al3 N6 C52 -36.3(5) . . . . ?
N7 Al4 N8 C61 -3.6(5) . . . . ?
C72 Al4 N8 C61 -116.1(5) . . . . ?
C71 Al4 N8 C61 109.0(5) . . . . ?
N7 Al4 N8 C54 -170.4(4) . . . . ?
C72 Al4 N8 C54 77.2(4) . . . . ?
C71 Al4 N8 C54 -57.8(5) . . . . ?
C54 C53 C52 C57 1.5(7) . . . . ?
C54 C53 C52 N6 179.9(4) . . . . ?
C43 N6 C52 C57 -47.9(7) . . . . ?
Al3 N6 C52 C57 133.1(4) . . . . ?
C43 N6 C52 C53 133.7(5) . . . . ?
Al3 N6 C52 C53 -45.3(6) . . . . ?
C52 C53 C54 C55 1.0(7) . . . . ?
C52 C53 C54 N8 175.1(4) . . . . ?
C61 N8 C54 C53 132.7(5) . . . . ?
Al4 N8 C54 C53 -59.8(5) . . . . ?
C61 N8 C54 C55 -53.5(7) . . . . ?
Al4 N8 C54 C55 114.0(5) . . . . ?
C52 N6 C43 C42 163.6(5) . . . . ?
Al3 N6 C43 C42 -17.5(7) . . . . ?
C52 N6 C43 C44 -19.0(7) . . . . ?
Al3 N6 C43 C44 160.0(4) . . . . ?
C54 N8 C61 C65 171.3(5) . . . . ?
Al4 N8 C61 C65 5.7(7) . . . . ?
C54 N8 C61 C58 -11.0(7) . . . . ?
Al4 N8 C61 C58 -176.7(4) . . . . ?
N6 C43 C44 C49 -45.9(7) . . . . ?
C42 C43 C44 C49 131.7(6) . . . . ?
N6 C43 C44 C45 133.4(6) . . . . ?
C42 C43 C44 C45 -49.0(7) . . . . ?
C53 C52 C57 C56 -3.1(8) . . . . ?
N6 C52 C57 C56 178.6(5) . . . . ?
C37 N5 C41 C42 -173.1(5) . . . . ?
Al3 N5 C41 C42 11.0(7) . . . . ?
C37 N5 C41 C40 5.3(8) . . . . ?
Al3 N5 C41 C40 -170.5(4) . . . . ?
C52 C57 C56 C55 2.3(8) . . . . ?
N8 C61 C65 C66 -2.9(9) . . . . ?
C58 C61 C65 C66 179.4(5) . . . . ?
C57 C56 C55 C54 0.3(8) . . . . ?
C53 C54 C55 C56 -1.9(8) . . . . ?
N8 C54 C55 C56 -175.6(5) . . . . ?
N6 C43 C42 C41 -12.6(9) . . . . ?
C44 C43 C42 C41 169.9(5) . . . . ?
N5 C41 C42 C43 15.7(9) . . . . ?
C40 C41 C42 C43 -162.7(6) . . . . ?
C45 C44 C49 C48 0.9(9) . . . . ?
C43 C44 C49 C48 -179.8(5) . . . . ?
N8 C61 C58 C64 131.2(5) . . . . ?
C65 C61 C58 C64 -51.1(7) . . . . ?
N8 C61 C58 C59 -52.6(7) . . . . ?
C65 C61 C58 C59 125.2(6) . . . . ?
C64 C58 C59 C60 -1.0(8) . . . . ?
C61 C58 C59 C60 -177.3(5) . . . . ?
C44 C49 C48 C47 -1.6(9) . . . . ?
C41 N5 C37 C38 -3.0(8) . . . . ?
Al3 N5 C37 C38 173.0(5) . . . . ?
N5 C37 C38 C39 -0.8(9) . . . . ?
C70 N7 C66 C67 0.3(9) . . . . ?
Al4 N7 C66 C67 -177.8(4) . . . . ?
C70 N7 C66 C65 -178.9(6) . . . . ?
Al4 N7 C66 C65 3.0(8) . . . . ?
C61 C65 C66 N7 -1.7(9) . . . . ?
C61 C65 C66 C67 179.1(6) . . . . ?
C49 C44 C45 C46 -0.2(10) . . . . ?
C43 C44 C45 C46 -179.5(6) . . . . ?
N5 C41 C40 C39 -4.2(9) . . . . ?
C42 C41 C40 C39 174.3(6) . . . . ?
C59 C58 C64 C63 2.3(9) . . . . ?
C61 C58 C64 C63 178.6(6) . . . . ?
C58 C59 C60 C62 -0.9(9) . . . . ?
C59 C60 C62 C63 1.6(10) . . . . ?
C41 C40 C39 C38 0.5(10) . . . . ?
C37 C38 C39 C40 2.0(10) . . . . ?
N7 C66 C67 C68 -0.5(9) . . . . ?
C65 C66 C67 C68 178.8(6) . . . . ?
C49 C48 C47 C46 1.7(11) . . . . ?
C60 C62 C63 C64 -0.3(10) . . . . ?
C58 C64 C63 C62 -1.6(10) . . . . ?
C66 N7 C70 C69 0.4(12) . . . . ?
Al4 N7 C70 C69 178.6(7) . . . . ?
C44 C45 C46 C47 0.2(12) . . . . ?
C48 C47 C46 C45 -1.0(12) . . . . ?
N7 C70 C69 C68 -0.8(14) . . . . ?
C66 C67 C68 C69 0.0(12) . . . . ?
C70 C69 C68 C67 0.6(13) . . . . ?
C87 Al5 N10 C79 -150.1(4) . . . . ?
N9 Al5 N10 C79 -37.2(4) . . . . ?
C86 Al5 N10 C79 71.1(5) . . . . ?
C87 Al5 N10 C88 28.9(5) . . . . ?
N9 Al5 N10 C88 141.8(4) . . . . ?
C86 Al5 N10 C88 -109.9(5) . . . . ?
N11 Al6 N12 C94 -27.8(4) . . . . ?
C108 Al6 N12 C94 83.3(5) . . . . ?
C107 Al6 N12 C94 -140.6(4) . . . . ?
N11 Al6 N12 C92 142.9(4) . . . . ?
C108 Al6 N12 C92 -105.9(4) . . . . ?
C107 Al6 N12 C92 30.1(5) . . . . ?
C92 N12 C94 C101 -158.7(5) . . . . ?
Al6 N12 C94 C101 12.0(7) . . . . ?
C92 N12 C94 C95 23.3(7) . . . . ?
Al6 N12 C94 C95 -165.9(4) . . . . ?
C79 N10 C88 C89 49.1(7) . . . . ?
Al5 N10 C88 C89 -129.9(5) . . . . ?
C79 N10 C88 C93 -135.1(5) . . . . ?
Al5 N10 C88 C93 45.9(6) . . . . ?
C94 N12 C92 C93 -133.7(5) . . . . ?
Al6 N12 C92 C93 55.2(6) . . . . ?
C94 N12 C92 C91 49.6(7) . . . . ?
Al6 N12 C92 C91 -121.5(5) . . . . ?
C91 C92 C93 C88 -0.5(8) . . . . ?
N12 C92 C93 C88 -177.2(4) . . . . ?
C89 C88 C93 C92 -1.2(7) . . . . ?
N10 C88 C93 C92 -177.2(4) . . . . ?
C93 C92 C91 C90 1.5(8) . . . . ?
N12 C92 C91 C90 178.2(5) . . . . ?
N12 C94 C95 C96 44.7(8) . . . . ?
C101 C94 C95 C96 -133.4(6) . . . . ?
N12 C94 C95 C100 -134.2(6) . . . . ?
C101 C94 C95 C100 47.7(7) . . . . ?
C88 N10 C79 C78 -153.2(5) . . . . ?
Al5 N10 C79 C78 25.9(7) . . . . ?
C88 N10 C79 C80 30.8(7) . . . . ?
Al5 N10 C79 C80 -150.2(4) . . . . ?
C106 N11 C102 C103 -5.6(7) . . . . ?
Al6 N11 C102 C103 169.7(4) . . . . ?
C106 N11 C102 C101 172.3(5) . . . . ?
Al6 N11 C102 C101 -12.3(7) . . . . ?
C92 C91 C90 C89 -0.8(9) . . . . ?
C102 N11 C106 C105 2.8(8) . . . . ?
Al6 N11 C106 C105 -172.8(5) . . . . ?
N12 C94 C101 C102 14.9(9) . . . . ?
C95 C94 C101 C102 -167.1(5) . . . . ?
N11 C102 C101 C94 -14.2(9) . . . . ?
C103 C102 C101 C94 163.7(6) . . . . ?
C100 C95 C96 C97 1.9(9) . . . . ?
C94 C95 C96 C97 -177.0(5) . . . . ?
N10 C79 C78 C77 7.4(9) . . . . ?
C80 C79 C78 C77 -176.6(5) . . . . ?
C84 C85 C80 C81 0.5(8) . . . . ?
C84 C85 C80 C79 178.2(5) . . . . ?
C78 C79 C80 C85 -133.1(6) . . . . ?
N10 C79 C80 C85 43.1(7) . . . . ?
C78 C79 C80 C81 44.5(8) . . . . ?
N10 C79 C80 C81 -139.3(6) . . . . ?
C77 N9 C73 C74 0.8(8) . . . . ?
Al5 N9 C73 C74 -174.7(5) . . . . ?
C91 C90 C89 C88 -1.0(9) . . . . ?
C93 C88 C89 C90 1.9(8) . . . . ?
N10 C88 C89 C90 177.8(5) . . . . ?
N11 C106 C105 C104 1.8(9) . . . . ?
C106 C105 C104 C103 -3.3(9) . . . . ?
C73 N9 C77 C76 -1.2(7) . . . . ?
Al5 N9 C77 C76 174.2(4) . . . . ?
C73 N9 C77 C78 178.2(5) . . . . ?
Al5 N9 C77 C78 -6.5(7) . . . . ?
C79 C78 C77 N9 -17.6(9) . . . . ?
C79 C78 C77 C76 161.7(6) . . . . ?
C105 C104 C103 C102 0.4(9) . . . . ?
N11 C102 C103 C104 4.1(8) . . . . ?
C101 C102 C103 C104 -173.9(6) . . . . ?
C96 C95 C100 C99 -2.6(10) . . . . ?
C94 C95 C100 C99 176.3(6) . . . . ?
C95 C96 C97 C98 0.3(10) . . . . ?
C80 C85 C84 C83 0.5(9) . . . . ?
C82 C83 C84 C85 -1.2(9) . . . . ?
N9 C73 C74 C75 0.0(9) . . . . ?
C76 C75 C74 C73 -0.4(9) . . . . ?
C85 C80 C81 C82 -0.9(9) . . . . ?
C79 C80 C81 C82 -178.5(6) . . . . ?
C74 C75 C76 C77 -0.1(9) . . . . ?
N9 C77 C76 C75 0.9(9) . . . . ?
C78 C77 C76 C75 -178.5(6) . . . . ?
C80 C81 C82 C83 0.1(10) . . . . ?
C84 C83 C82 C81 0.9(10) . . . . ?
C96 C97 C98 C99 -1.9(11) . . . . ?
C95 C100 C99 C98 1.1(12) . . . . ?
C97 C98 C99 C100 1.2(12) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8293(13)
2 0.1707(13)
