#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:25:09 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718036.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_7718036
loop_
_publ_author_name
'Tsui, Tz-Ching'
'Lan, Hao-Yuan'
'Li, Han-Jung'
'Kuo, Ting-Shen'
'Liu, Hsueh-Ju'
_publ_section_title
;
 Flexible bidentate aluminum Lewis acids for host-guest complex formation.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5311
_journal_page_last               5318
_journal_paper_doi               10.1039/d4dt03288h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C84 H140 Al4 Cl8 N4 O4 Si4'
_chemical_formula_sum            'C84 H140 Al4 Cl8 N4 O4 Si4'
_chemical_formula_weight         1773.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.568(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.154(4)
_cell_length_b                   12.249(3)
_cell_length_c                   21.588(5)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.348
_cell_measurement_theta_min      2.41
_cell_volume                     4956.2(19)
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'WinGx 2014'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59068
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.141
_diffrn_reflns_theta_max         25.141
_diffrn_reflns_theta_min         2.173
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.9256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2031
_refine_ls_R_factor_gt           0.1230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1862P)²+26.2423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3386
_refine_ls_wR_factor_ref         0.4032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4536
_reflns_number_total             8764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03288h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7718036--7718044.cif.'
_cod_original_cell_volume        4956(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718036
_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   0.926
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6172(4) 0.6394(6) 0.4421(4) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.5660(5) 0.6367(8) 0.3756(5) 0.060(2) Uani 1 1 d . . . . .
C3 C 0.5244(6) 0.7364(10) 0.3412(6) 0.085(4) Uani 1 1 d . . . . .
H3 H 0.5344 0.7952 0.3755 0.102 Uiso 1 1 calc R U . . .
C4 C 0.4430(7) 0.7187(15) 0.3128(8) 0.132(6) Uani 1 1 d . . . . .
H4A H 0.4275 0.6926 0.3482 0.199 Uiso 1 1 calc R U . . .
H4B H 0.4190 0.7878 0.2951 0.199 Uiso 1 1 calc R U . . .
H4C H 0.4306 0.6644 0.2770 0.199 Uiso 1 1 calc R U . . .
C5 C 0.5511(8) 0.7768(11) 0.2884(6) 0.104(5) Uani 1 1 d . . . . .
H5A H 0.5237 0.8413 0.2665 0.155 Uiso 1 1 calc R U . . .
H5B H 0.6017 0.7960 0.3091 0.155 Uiso 1 1 calc R U . . .
H5C H 0.5452 0.7192 0.2553 0.155 Uiso 1 1 calc R U . . .
C6 C 0.5536(6) 0.5395(9) 0.3391(6) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.5189 0.5371 0.2951 0.089 Uiso 1 1 calc R U . . .
C7 C 0.5929(6) 0.4457(8) 0.3677(6) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.5840 0.3790 0.3436 0.086 Uiso 1 1 calc R U . . .
C8 C 0.6440(5) 0.4506(7) 0.4303(5) 0.058(2) Uani 1 1 d . . . . .
H8 H 0.6717 0.3873 0.4481 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6566(5) 0.5432(7) 0.4681(4) 0.052(2) Uani 1 1 d . . . . .
C10 C 0.7132(5) 0.5396(7) 0.5391(5) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.7128 0.6119 0.5605 0.071 Uiso 1 1 calc R U . . .
C11 C 0.6959(8) 0.4528(10) 0.5807(6) 0.090(4) Uani 1 1 d . . . . .
H11A H 0.6480 0.4656 0.5810 0.135 Uiso 1 1 calc R U . . .
H11B H 0.6975 0.3807 0.5617 0.135 Uiso 1 1 calc R U . . .
H11C H 0.7308 0.4558 0.6264 0.135 Uiso 1 1 calc R U . . .
C12 C 0.7879(6) 0.5227(10) 0.5373(6) 0.085(3) Uani 1 1 d . . . . .
H12A H 0.7976 0.5800 0.5101 0.128 Uiso 1 1 calc R U . . .
H12B H 0.8235 0.5262 0.5827 0.128 Uiso 1 1 calc R U . . .
H12C H 0.7902 0.4511 0.5180 0.128 Uiso 1 1 calc R U . . .
C13 C 0.5031(8) 0.6552(10) 0.5057(7) 0.100(3) Uani 1 1 d . . . . .
H13A H 0.4742 0.6663 0.5331 0.151 Uiso 1 1 calc R U . . .
H13B H 0.4730 0.6640 0.4586 0.151 Uiso 1 1 calc R U . . .
H13C H 0.5233 0.5814 0.5132 0.151 Uiso 1 1 calc R U . . .
C14 C 0.6297(8) 0.7503(10) 0.6200(7) 0.100(3) Uani 1 1 d . . . . .
H14A H 0.5982 0.7605 0.6450 0.151 Uiso 1 1 calc R U . . .
H14B H 0.6531 0.6789 0.6309 0.151 Uiso 1 1 calc R U . . .
H14C H 0.6659 0.8080 0.6319 0.151 Uiso 1 1 calc R U . . .
C15 C 0.5337(5) 0.8951(7) 0.5123(5) 0.055(2) Uani 1 1 d . . . . .
C16 C 0.4695(5) 0.9120(7) 0.4601(5) 0.058(2) Uani 1 1 d . . . . .
H16 H 0.4473 0.8523 0.4322 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5640(5) 0.9850(7) 0.5529(5) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.6076 0.9765 0.5896 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7585(9) 1.1266(13) 0.5095(9) 0.130(4) Uani 1 1 d . . . . .
H18A H 0.7718 1.1838 0.5436 0.195 Uiso 1 1 calc R U . . .
H18B H 0.8006 1.0827 0.5138 0.195 Uiso 1 1 calc R U . . .
H18C H 0.7397 1.1603 0.4652 0.195 Uiso 1 1 calc R U . . .
C19 C 0.7094(11) 1.0639(11) 0.5173(8) 0.134(5) Uani 1 1 d . . . . .
H19A H 0.6680 1.1101 0.5143 0.161 Uiso 1 1 calc R U . . .
H19B H 0.7287 1.0327 0.5628 0.161 Uiso 1 1 calc R U . . .
C20 C 0.6430(11) 0.9951(12) 0.3998(8) 0.134(5) Uani 1 1 d . . . . .
H20A H 0.6774 1.0207 0.3800 0.161 Uiso 1 1 calc R U . . .
H20B H 0.6212 0.9273 0.3761 0.161 Uiso 1 1 calc R U . . .
C21 C 0.5892(9) 1.0732(13) 0.3855(9) 0.130(4) Uani 1 1 d . . . . .
H21A H 0.5672 1.0833 0.3372 0.195 Uiso 1 1 calc R U . . .
H21B H 0.5530 1.0487 0.4027 0.195 Uiso 1 1 calc R U . . .
H21C H 0.6096 1.1426 0.4066 0.195 Uiso 1 1 calc R U . . .
C22 C 0.8860(4) 0.1530(8) 0.3592(5) 0.053(2) Uani 1 1 d . . . . .
C23 C 0.9242(5) 0.1852(8) 0.4247(5) 0.061(2) Uani 1 1 d . . . . .
C24 C 0.9549(5) 0.2991(8) 0.4444(5) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.9475 0.3398 0.4023 0.077 Uiso 1 1 calc R U . . .
C25 C 0.9159(7) 0.3622(11) 0.4818(6) 0.094(4) Uani 1 1 d . . . . .
H25A H 0.9373 0.4348 0.4935 0.141 Uiso 1 1 calc R U . . .
H25B H 0.8655 0.3697 0.4533 0.141 Uiso 1 1 calc R U . . .
H25C H 0.9200 0.3226 0.5225 0.141 Uiso 1 1 calc R U . . .
C26 C 1.0351(6) 0.2973(10) 0.4844(6) 0.085(3) Uani 1 1 d . . . . .
H26A H 1.0523 0.3721 0.4959 0.128 Uiso 1 1 calc R U . . .
H26B H 1.0446 0.2549 0.5253 0.128 Uiso 1 1 calc R U . . .
H26C H 1.0597 0.2636 0.4577 0.128 Uiso 1 1 calc R U . . .
C27 C 0.9336(5) 0.1110(9) 0.4774(5) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.9589 0.1329 0.5221 0.082 Uiso 1 1 calc R U . . .
C28 C 0.9058(6) 0.0063(9) 0.4638(6) 0.075(3) Uani 1 1 d . . . . .
H28 H 0.9130 -0.0452 0.4986 0.090 Uiso 1 1 calc R U . . .
C29 C 0.8672(6) -0.0213(9) 0.3977(6) 0.073(3) Uani 1 1 d . . . . .
H29 H 0.8466 -0.0920 0.3884 0.087 Uiso 1 1 calc R U . . .
C30 C 0.8574(5) 0.0481(8) 0.3457(5) 0.057(2) Uani 1 1 d . . . . .
C31 C 0.8136(5) 0.0066(8) 0.2768(5) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.8157 0.0632 0.2442 0.083 Uiso 1 1 calc R U . . .
C32 C 0.7362(5) -0.0106(8) 0.2660(5) 0.071(3) Uani 1 1 d . . . . .
H32A H 0.7108 -0.0375 0.2207 0.107 Uiso 1 1 calc R U . . .
H32B H 0.7323 -0.0643 0.2982 0.107 Uiso 1 1 calc R U . . .
H32C H 0.7152 0.0587 0.2722 0.107 Uiso 1 1 calc R U . . .
C33 C 0.8427(8) -0.0991(11) 0.2595(7) 0.109(5) Uani 1 1 d . . . . .
H33A H 0.8931 -0.0894 0.2662 0.163 Uiso 1 1 calc R U . . .
H33B H 0.8379 -0.1579 0.2883 0.163 Uiso 1 1 calc R U . . .
H33C H 0.8157 -0.1178 0.2128 0.163 Uiso 1 1 calc R U . . .
C34 C 0.8939(10) 0.1729(16) 0.1764(9) 0.056(4) Uiso 0.5 1 d . . P A 1
H34A H 0.9298 0.1703 0.1557 0.085 Uiso 0.5 1 calc R U P A 1
H34B H 0.8749 0.0994 0.1770 0.085 Uiso 0.5 1 calc R U P A 1
H34C H 0.8550 0.2218 0.1508 0.085 Uiso 0.5 1 calc R U P A 1
C35 C 1.0115(10) 0.1442(17) 0.3137(10) 0.064(5) Uiso 0.5 1 d . . P A 1
H35A H 1.0459 0.1413 0.2915 0.096 Uiso 0.5 1 calc R U P A 1
H35B H 1.0342 0.1761 0.3581 0.096 Uiso 0.5 1 calc R U P A 1
H35C H 0.9951 0.0701 0.3178 0.096 Uiso 0.5 1 calc R U P A 1
C36 C 0.9708(10) 0.3673(15) 0.2529(9) 0.056(4) Uiso 0.5 1 d . . P A 2
C37 C 0.9512(10) 0.4244(15) 0.1920(9) 0.056(4) Uiso 0.5 1 d . . P A 2
H37 H 0.9184 0.3900 0.1534 0.067 Uiso 0.5 1 calc R U P A 2
C38 C 0.9753(10) 0.5235(16) 0.1845(10) 0.060(5) Uiso 0.5 1 d . . P A 2
H38 H 0.9562 0.5575 0.1420 0.072 Uiso 0.5 1 calc R U P A 2
C39 C 1.0288(10) 0.5807(16) 0.2378(9) 0.059(5) Uiso 0.5 1 d . . P A 2
C40 C 1.0476(11) 0.5233(17) 0.2998(10) 0.067(5) Uiso 0.5 1 d . . P A 2
H40 H 1.0810 0.5564 0.3384 0.081 Uiso 0.5 1 calc R U P A 2
C41 C 1.0207(10) 0.4253(16) 0.3066(10) 0.064(5) Uiso 0.5 1 d . . P A 2
H41 H 1.0361 0.3934 0.3497 0.077 Uiso 0.5 1 calc R U P A 2
C34A C 0.9032(12) 0.2668(19) 0.1827(11) 0.077(6) Uiso 0.5 1 d . . P A 3
H34D H 0.9407 0.2614 0.1642 0.116 Uiso 0.5 1 calc R U P A 3
H34E H 0.8632 0.2195 0.1575 0.116 Uiso 0.5 1 calc R U P A 3
H34F H 0.8867 0.3426 0.1798 0.116 Uiso 0.5 1 calc R U P A 3
C35A C 1.0182(13) 0.303(2) 0.3155(13) 0.094(7) Uiso 0.5 1 d . . P A 3
H35D H 1.0353 0.2770 0.3618 0.141 Uiso 0.5 1 calc R U P A 3
H35E H 1.0553 0.2908 0.2970 0.141 Uiso 0.5 1 calc R U P A 3
H35F H 1.0070 0.3807 0.3141 0.141 Uiso 0.5 1 calc R U P A 3
C42 C 0.9042(9) 0.5956(14) 0.3360(8) 0.128(6) Uani 1 1 d . . . . .
H42A H 0.9315 0.6399 0.3159 0.193 Uiso 1 1 calc R U . . .
H42B H 0.8776 0.6438 0.3548 0.193 Uiso 1 1 calc R U . . .
H42C H 0.9369 0.5501 0.3714 0.193 Uiso 1 1 calc R U . . .
C43 C 0.8532(8) 0.5243(12) 0.2839(7) 0.104(4) Uani 1 1 d . . . . .
H43A H 0.8207 0.5704 0.2478 0.125 Uiso 1 1 calc R U . . .
H43B H 0.8801 0.4767 0.2644 0.125 Uiso 1 1 calc R U . . .
C44 C 0.7625(7) 0.5206(10) 0.3374(7) 0.092(4) Uani 1 1 d . . . . .
H44A H 0.7431 0.4721 0.3633 0.110 Uiso 1 1 calc R U . . .
H44B H 0.7899 0.5795 0.3672 0.110 Uiso 1 1 calc R U . . .
C45 C 0.7033(9) 0.5683(14) 0.2809(9) 0.147(7) Uani 1 1 d . . . . .
H45A H 0.6720 0.6099 0.2978 0.220 Uiso 1 1 calc R U . . .
H45B H 0.7226 0.6169 0.2557 0.220 Uiso 1 1 calc R U . . .
H45C H 0.6759 0.5097 0.2518 0.220 Uiso 1 1 calc R U . . .
Al1 Al 0.70552(15) 0.8200(2) 0.48876(16) 0.0609(8) Uani 1 1 d . . . . .
Al2 Al 0.79428(14) 0.3100(2) 0.28386(14) 0.0539(7) Uani 1 1 d . . . . .
Cl1 Cl 0.7836(2) 0.8381(3) 0.5859(2) 0.1199(14) Uani 1 1 d . . . . .
Cl2 Cl 0.75257(17) 0.7701(2) 0.42054(19) 0.0932(11) Uani 1 1 d . . . . .
Cl3 Cl 0.72806(14) 0.2595(2) 0.33531(15) 0.0723(8) Uani 1 1 d . . . . .
Cl4 Cl 0.73484(17) 0.3278(3) 0.18029(14) 0.0894(10) Uani 1 1 d . . . . .
N1 N 0.6285(4) 0.7391(5) 0.4810(3) 0.0481(17) Uani 1 1 d . . . . .
N2 N 0.8752(4) 0.2320(6) 0.3047(4) 0.0513(17) Uani 1 1 d . . . . .
O1 O 0.6820(4) 0.9672(5) 0.4659(4) 0.0709(19) Uani 1 1 d . . . . .
O2 O 0.8110(3) 0.4563(5) 0.3119(3) 0.0609(16) Uani 1 1 d . . . . .
Si1 Si 0.57601(15) 0.7567(2) 0.52883(14) 0.0598(7) Uani 1 1 d . . . . .
Si2 Si 0.93706(14) 0.2260(2) 0.26587(14) 0.0555(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
C9 C1 C2 118.2(8) . . ?
C9 C1 N1 121.6(7) . . ?
C2 C1 N1 120.2(7) . . ?
C6 C2 C1 120.0(9) . . ?
C6 C2 C3 117.3(9) . . ?
C1 C2 C3 122.8(8) . . ?
C5 C3 C2 110.3(10) . . ?
C5 C3 C4 111.6(11) . . ?
C2 C3 C4 113.5(12) . . ?
C5 C3 H3 107.0 . . ?
C2 C3 H3 107.0 . . ?
C4 C3 H3 107.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 C7 119.6(10) . . ?
C2 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 119.8(9) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 122.3(9) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C1 120.0(8) . . ?
C8 C9 C10 118.6(8) . . ?
C1 C9 C10 121.4(8) . . ?
C11 C10 C12 111.3(9) . . ?
C11 C10 C9 111.3(9) . . ?
C12 C10 C9 110.7(8) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C9 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 116.9(8) . . ?
C16 C15 Si1 121.0(7) . . ?
C17 C15 Si1 122.0(7) . . ?
C15 C16 C17 122.2(9) . 3_676 ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 3_676 . ?
C15 C17 C16 120.9(9) . 3_676 ?
C15 C17 H17 119.6 . . ?
C16 C17 H17 119.6 3_676 . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18 C19 O1 115.8(14) . . ?
C18 C19 H19A 108.3 . . ?
O1 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
O1 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 O1 119.7(14) . . ?
C21 C20 H20A 107.4 . . ?
O1 C20 H20A 107.4 . . ?
C21 C20 H20B 107.4 . . ?
O1 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C22 C23 120.3(9) . . ?
C30 C22 N2 120.5(8) . . ?
C23 C22 N2 119.1(8) . . ?
C22 C23 C27 119.6(9) . . ?
C22 C23 C24 124.0(9) . . ?
C27 C23 C24 116.3(9) . . ?
C23 C24 C25 112.2(9) . . ?
C23 C24 C26 112.4(8) . . ?
C25 C24 C26 110.6(9) . . ?
C23 C24 H24 107.1 . . ?
C25 C24 H24 107.1 . . ?
C26 C24 H24 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C23 120.0(10) . . ?
C28 C27 H27 120.0 . . ?
C23 C27 H27 120.0 . . ?
C27 C28 C29 118.1(10) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C30 C29 C28 123.3(10) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C29 C30 C22 118.6(10) . . ?
C29 C30 C31 117.1(9) . . ?
C22 C30 C31 124.3(9) . . ?
C32 C31 C30 113.4(8) . . ?
C32 C31 C33 108.3(9) . . ?
C30 C31 C33 112.9(10) . . ?
C32 C31 H31 107.3 . . ?
C30 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 112.6(17) . . ?
C37 C36 Si2 126.2(14) . . ?
C41 C36 Si2 121.2(14) . . ?
C38 C37 C36 124.9(18) . . ?
C38 C37 H37 117.5 . . ?
C36 C37 H37 117.5 . . ?
C37 C38 C39 123.0(19) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 111.8(18) . . ?
C40 C39 Si2 121.1(15) . 2_755 ?
C38 C39 Si2 126.4(14) . 2_755 ?
C41 C40 C39 124(2) . . ?
C41 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
C40 C41 C36 123.5(19) . . ?
C40 C41 H41 118.3 . . ?
C36 C41 H41 118.3 . . ?
Si2 C34A H34D 109.5 . . ?
Si2 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
Si2 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si2 C35A H35D 109.5 . . ?
Si2 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
Si2 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 C42 111.4(11) . . ?
O2 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
O2 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 O2 109.9(11) . . ?
C45 C44 H44A 109.7 . . ?
O2 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
O2 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 Al1 O1 112.2(3) . . ?
N1 Al1 Cl2 111.6(3) . . ?
O1 Al1 Cl2 103.2(3) . . ?
N1 Al1 Cl1 116.8(3) . . ?
O1 Al1 Cl1 100.5(3) . . ?
Cl2 Al1 Cl1 111.1(2) . . ?
N2 Al2 O2 112.8(3) . . ?
N2 Al2 Cl3 113.6(3) . . ?
O2 Al2 Cl3 100.5(2) . . ?
N2 Al2 Cl4 115.3(3) . . ?
O2 Al2 Cl4 101.9(2) . . ?
Cl3 Al2 Cl4 111.20(17) . . ?
C1 N1 Si1 116.5(5) . . ?
C1 N1 Al1 117.7(5) . . ?
Si1 N1 Al1 124.6(4) . . ?
C22 N2 Si2 115.7(5) . . ?
C22 N2 Al2 113.8(5) . . ?
Si2 N2 Al2 130.2(4) . . ?
C20 O1 C19 117.0(9) . . ?
C20 O1 Al1 119.7(8) . . ?
C19 O1 Al1 123.1(8) . . ?
C43 O2 C44 113.9(9) . . ?
C43 O2 Al2 118.0(7) . . ?
C44 O2 Al2 123.5(6) . . ?
N1 Si1 C13 110.6(5) . . ?
N1 Si1 C14 112.1(5) . . ?
C13 Si1 C14 110.6(6) . . ?
N1 Si1 C15 109.4(4) . . ?
C13 Si1 C15 107.2(5) . . ?
C14 Si1 C15 106.6(5) . . ?
C34A Si2 N2 113.9(8) . . ?
N2 Si2 C35 110.1(7) . . ?
C34A Si2 C35A 112.3(11) . . ?
N2 Si2 C35A 109.7(9) . . ?
N2 Si2 C36 112.8(6) . . ?
N2 Si2 C34 111.1(6) . . ?
C35 Si2 C34 111.5(9) . . ?
N2 Si2 C39 112.9(6) . 2_745 ?
C36 Si2 C39 132.8(8) . 2_745 ?
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
C1 C9 1.417(11) . ?
C1 C2 1.427(12) . ?
C1 N1 1.452(10) . ?
C2 C6 1.399(13) . ?
C2 C3 1.513(14) . ?
C3 C5 1.512(18) . ?
C3 C4 1.541(17) . ?
C3 H3 1.0000 . ?
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 1.403(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.366(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.540(13) . ?
C10 C11 1.513(14) . ?
C10 C12 1.534(14) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.849(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.866(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.383(13) . ?
C15 C17 1.400(13) . ?
C15 Si1 1.873(9) . ?
C16 C17 1.409(12) 3_676 ?
C16 H16 0.9500 . ?
C17 C16 1.409(12) 3_676 ?
C17 H17 0.9500 . ?
C18 C19 1.31(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O1 1.578(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.39(2) . ?
C20 O1 1.395(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C30 1.394(13) . ?
C22 C23 1.395(13) . ?
C22 N2 1.476(11) . ?
C23 C27 1.414(13) . ?
C23 C24 1.521(14) . ?
C24 C25 1.526(14) . ?
C24 C26 1.527(14) . ?
C24 H24 1.0000 . ?
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 C28 1.386(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.512(14) . ?
C31 C32 1.504(13) . ?
C31 C33 1.523(15) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si2 1.917(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si2 1.783(19) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.41(2) . ?
C36 C41 1.41(3) . ?
C36 Si2 1.916(19) . ?
C37 C38 1.34(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.44(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.43(3) . ?
C39 Si2 1.920(19) 2_755 ?
C40 C41 1.35(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C34A Si2 1.74(2) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A Si2 1.85(3) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C42 C43 1.495(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O2 1.470(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.478(18) . ?
C44 O2 1.507(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Al1 N1 1.797(7) . ?
Al1 O1 1.883(7) . ?
Al1 Cl2 2.114(4) . ?
Al1 Cl1 2.121(5) . ?
Al2 N2 1.798(7) . ?
Al2 O2 1.882(7) . ?
Al2 Cl3 2.118(4) . ?
Al2 Cl4 2.124(4) . ?
N1 Si1 1.742(7) . ?
N2 Si2 1.742(7) . ?
Si2 C39 1.920(19) 2_745 ?
