# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2390325'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   20.154(4)
_cell_length_b                   12.249(3)
_cell_length_c                   21.588(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.568(6)
_cell_angle_gamma                90
_cell_volume                     4956(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9469
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      23.348

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.357
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9256
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59068
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         25.141
_diffrn_reflns_theta_full        25.141
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8764
_reflns_number_gt                4536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1862P)²+26.2423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8764
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2031
_refine_ls_R_factor_gt           0.1230
_refine_ls_wR_factor_ref         0.4032
_refine_ls_wR_factor_gt          0.3386
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 ?

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 ?

_refine_diff_density_max         1.407
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.104



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2390331'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H70 Al2 Cl4 N6 Si2'
_chemical_formula_sum            'C48 H70 Al2 Cl4 N6 Si2'
_chemical_formula_weight         983.04

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   14.257(6)
_cell_length_b                   8.838(4)
_cell_length_c                   21.438(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.020(10)
_cell_angle_gamma                90
_cell_volume                     2701.3(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1750
_cell_measurement_theta_min      2.379
_cell_measurement_theta_max      23.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.333
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12887
_diffrn_reflns_av_unetI/netI     0.1885
_diffrn_reflns_av_R_equivalents  0.1314
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         24.950
_diffrn_reflns_theta_full        24.950
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4535
_reflns_number_gt                2387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4535
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2305
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.7269(6) -0.2631(8) 1.1318(4) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.6954(8) -0.3487(10) 1.0812(4) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.7185(7) -0.3132(10) 1.0137(4) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.7639 -0.2271 1.0132 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7646(10) -0.4483(12) 0.9807(5) 0.079(4) Uani 1 1 d . . . . .
H4A H 0.7784 -0.4212 0.9373 0.119 Uiso 1 1 calc R U . . .
H4B H 0.8230 -0.4748 1.0022 0.119 Uiso 1 1 calc R U . . .
H4C H 0.7218 -0.5350 0.9815 0.119 Uiso 1 1 calc R U . . .
C5 C 0.6333(8) -0.2677(12) 0.9751(5) 0.062(3) Uani 1 1 d . . . . .
H5A H 0.6530 -0.2464 0.9321 0.094 Uiso 1 1 calc R U . . .
H5B H 0.5876 -0.3504 0.9750 0.094 Uiso 1 1 calc R U . . .
H5C H 0.6047 -0.1769 0.9931 0.094 Uiso 1 1 calc R U . . .
C6 C 0.6340(8) -0.4775(11) 1.0927(5) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.6097 -0.5354 1.0591 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6124(8) -0.5125(11) 1.1521(6) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.5750 -0.5994 1.1601 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6429(8) -0.4261(10) 1.2019(5) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.6228 -0.4511 1.2429 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7042(7) -0.2995(10) 1.1929(4) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.7383(8) -0.2126(11) 1.2510(4) 0.046(3) Uani 1 1 d . . . . .
H10 H 0.7729 -0.1205 1.2367 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6523(8) -0.1598(12) 1.2908(5) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.6095 -0.1008 1.2645 0.096 Uiso 1 1 calc R U . . .
H11B H 0.6193 -0.2486 1.3072 0.096 Uiso 1 1 calc R U . . .
H11C H 0.6742 -0.0971 1.3256 0.096 Uiso 1 1 calc R U . . .
C12 C 0.8034(8) -0.3039(12) 1.2930(5) 0.065(3) Uani 1 1 d . . . . .
H12A H 0.8222 -0.2421 1.3288 0.098 Uiso 1 1 calc R U . . .
H12B H 0.7706 -0.3946 1.3077 0.098 Uiso 1 1 calc R U . . .
H12C H 0.8592 -0.3338 1.2694 0.098 Uiso 1 1 calc R U . . .
C13 C 0.7822(7) 0.1173(11) 0.9803(5) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.8436 0.0968 0.9953 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7722(7) 0.1597(11) 0.9200(4) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.8262 0.1706 0.8945 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6821(7) 0.1881(9) 0.8943(4) 0.039(2) Uani 1 1 d . . . . .
C16 C 0.6043(7) 0.1712(11) 0.9350(4) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.5420 0.1876 0.9209 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6220(7) 0.1308(10) 0.9945(4) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.5693 0.1208 1.0213 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7472(8) 0.2605(11) 0.7921(5) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.7235 0.2883 0.7508 0.084 Uiso 1 1 calc R U . . .
H18B H 0.7845 0.3440 0.8091 0.084 Uiso 1 1 calc R U . . .
H18C H 0.7864 0.1699 0.7887 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5733(8) 0.2582(11) 0.8071(4) 0.054(3) Uani 1 1 d . . . . .
H19A H 0.5792 0.2864 0.7630 0.081 Uiso 1 1 calc R U . . .
H19B H 0.5352 0.1663 0.8106 0.081 Uiso 1 1 calc R U . . .
H19C H 0.5431 0.3407 0.8301 0.081 Uiso 1 1 calc R U . . .
C20 C 0.9374(8) -0.3650(10) 1.1262(5) 0.060(3) Uani 1 1 d . . . . .
H20A H 1.0054 -0.3807 1.1290 0.090 Uiso 1 1 calc R U . . .
H20B H 0.9067 -0.4135 1.1619 0.090 Uiso 1 1 calc R U . . .
H20C H 0.9139 -0.4097 1.0874 0.090 Uiso 1 1 calc R U . . .
C21 C 0.9704(7) -0.0755(12) 1.1980(4) 0.049(3) Uani 1 1 d . . . . .
H21A H 1.0378 -0.0970 1.1970 0.074 Uiso 1 1 calc R U . . .
H21B H 0.9605 0.0343 1.1979 0.074 Uiso 1 1 calc R U . . .
H21C H 0.9431 -0.1189 1.2359 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9662(7) -0.0708(11) 1.0557(4) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.9584(7) -0.1427(11) 0.9969(4) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.9300 -0.2398 0.9943 0.052 Uiso 1 1 calc R U . . .
C24 C 0.9915(7) -0.0739(10) 0.9430(4) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.9855 -0.1253 0.9043 0.056 Uiso 1 1 calc R U . . .
N1 N 0.7908(5) -0.1336(7) 1.1219(3) 0.0358(18) Uani 1 1 d . . . . .
N2 N 0.7088(6) 0.1025(8) 1.0208(3) 0.041(2) Uani 1 1 d . . . . .
N3 N 0.6683(6) 0.2296(8) 0.8336(3) 0.045(2) Uani 1 1 d . . . . .
Al1 Al 0.7347(2) 0.0489(3) 1.10725(13) 0.0386(7) Uani 1 1 d . . . . .
Si1 Si 0.9120(2) -0.1622(3) 1.12689(12) 0.0410(7) Uani 1 1 d . . . . .
Cl1 Cl 0.5963(2) 0.0585(2) 1.14539(11) 0.0472(7) Uani 1 1 d . . . . .
Cl2 Cl 0.82173(18) 0.2332(2) 1.13749(12) 0.0489(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.386(12) . ?
C1 C2 1.396(12) . ?
C1 N1 1.479(10) . ?
C2 C6 1.457(14) . ?
C2 C3 1.518(12) . ?
C3 C5 1.523(14) . ?
C3 C4 1.536(13) . ?
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 1.346(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.434(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.543(13) . ?
C10 C12 1.524(13) . ?
C10 C11 1.564(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 C14 1.355(12) . ?
C13 N2 1.365(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(13) . ?
C14 H14 0.9500 . ?
C15 N3 1.366(11) . ?
C15 C16 1.419(12) . ?
C16 C17 1.348(12) . ?
C16 H16 0.9500 . ?
C17 N2 1.381(11) . ?
C17 H17 0.9500 . ?
C18 N3 1.459(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N3 1.491(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si1 1.829(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si1 1.899(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.415(12) 3_757 ?
C22 C23 1.416(13) . ?
C22 Si1 1.892(9) . ?
C23 C24 1.389(12) . ?
C23 H23 0.9500 . ?
C24 C22 1.415(12) 3_757 ?
C24 H24 0.9500 . ?
N1 Si1 1.749(8) . ?
N1 Al1 1.827(7) . ?
N2 Al1 1.949(8) . ?
Al1 Cl1 2.138(4) . ?
Al1 Cl2 2.148(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 122.2(8) . . ?
C9 C1 N1 117.3(8) . . ?
C2 C1 N1 120.4(8) . . ?
C1 C2 C6 119.0(8) . . ?
C1 C2 C3 124.0(9) . . ?
C6 C2 C3 116.9(9) . . ?
C2 C3 C5 113.6(9) . . ?
C2 C3 C4 111.8(8) . . ?
C5 C3 C4 107.2(8) . . ?
C2 C3 H3 108.0 . . ?
C5 C3 H3 108.0 . . ?
C4 C3 H3 108.0 . . ?
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 . . ?
C7 C6 C2 118.5(10) . . ?
C7 C6 H6 120.8 . . ?
C2 C6 H6 120.8 . . ?
C6 C7 C8 122.1(10) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 121.2(9) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C1 C9 C8 116.8(9) . . ?
C1 C9 C10 125.1(8) . . ?
C8 C9 C10 118.1(8) . . ?
C12 C10 C9 113.9(8) . . ?
C12 C10 C11 108.3(8) . . ?
C9 C10 C11 110.0(9) . . ?
C12 C10 H10 108.2 . . ?
C9 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
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 . . ?
C14 C13 N2 123.5(10) . . ?
C14 C13 H13 118.2 . . ?
N2 C13 H13 118.2 . . ?
C13 C14 C15 120.9(9) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N3 C15 C16 120.2(10) . . ?
N3 C15 C14 123.1(9) . . ?
C16 C15 C14 116.7(8) . . ?
C17 C16 C15 117.6(10) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 N2 126.9(9) . . ?
C16 C17 H17 116.6 . . ?
N2 C17 H17 116.6 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 117.2(8) 3_757 . ?
C24 C22 Si1 123.0(7) 3_757 . ?
C23 C22 Si1 119.6(7) . . ?
C24 C23 C22 121.2(9) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C22 121.6(9) . 3_757 ?
C23 C24 H24 119.2 . . ?
C22 C24 H24 119.2 3_757 . ?
C1 N1 Si1 119.2(5) . . ?
C1 N1 Al1 116.0(5) . . ?
Si1 N1 Al1 124.8(4) . . ?
C13 N2 C17 114.3(8) . . ?
C13 N2 Al1 118.8(7) . . ?
C17 N2 Al1 126.9(6) . . ?
C15 N3 C18 121.4(9) . . ?
C15 N3 C19 122.6(8) . . ?
C18 N3 C19 115.8(7) . . ?
N1 Al1 N2 117.5(3) . . ?
N1 Al1 Cl1 111.9(3) . . ?
N2 Al1 Cl1 100.3(3) . . ?
N1 Al1 Cl2 111.4(3) . . ?
N2 Al1 Cl2 102.2(2) . . ?
Cl1 Al1 Cl2 112.81(15) . . ?
N1 Si1 C20 109.7(4) . . ?
N1 Si1 C22 107.0(4) . . ?
C20 Si1 C22 109.3(4) . . ?
N1 Si1 C21 115.0(4) . . ?
C20 Si1 C21 108.4(5) . . ?
C22 Si1 C21 107.2(4) . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.102

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2390405'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo' 'National Taiwan Normal University'
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H64 Al2 Cl4 N4 Si2'
_chemical_formula_sum            'C44 H64 Al2 Cl4 N4 Si2'
_chemical_formula_weight         900.93

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.643(4)
_cell_length_b                   11.0482(13)
_cell_length_c                   15.368(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.938(4)
_cell_angle_gamma                90
_cell_volume                     5014.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1707
_cell_measurement_theta_min      2.758
_cell_measurement_theta_max      20.962

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.352
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8520
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31182
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_av_R_equivalents  0.1782
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4436
_reflns_number_gt                2583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+14.6312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4436
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.68974(17) 0.4195(4) 0.4694(3) 0.0329(13) Uani 1 1 d . . . . .
H1 H 0.6747 0.3569 0.4359 0.039 Uiso 1 1 calc R U . . .
C2 C 0.70199(19) 0.5237(5) 0.4291(4) 0.0429(15) Uani 1 1 d . . . . .
H2 H 0.6947 0.5308 0.3679 0.051 Uiso 1 1 calc R U . . .
C3 C 0.73258(17) 0.5992(4) 0.5557(4) 0.0340(13) Uani 1 1 d . . . . .
H3 H 0.7480 0.6616 0.5887 0.041 Uiso 1 1 calc R U . . .
C4 C 0.72070(16) 0.4962(4) 0.5985(3) 0.0286(12) Uani 1 1 d . . . . .
H4 H 0.7282 0.4895 0.6597 0.034 Uiso 1 1 calc R U . . .
C5 C 0.62133(15) 0.2608(4) 0.6549(3) 0.0213(11) Uani 1 1 d . . . . .
C6 C 0.58920(15) 0.2820(4) 0.5763(3) 0.0210(11) Uani 1 1 d . . . . .
C7 C 0.56603(17) 0.1927(4) 0.5108(3) 0.0299(12) Uani 1 1 d . . . . .
C8 C 0.51435(17) 0.2052(5) 0.5111(4) 0.0430(15) Uani 1 1 d . . . . .
H8A H 0.5054 0.2884 0.4958 0.064 Uiso 1 1 calc R U . . .
H8B H 0.5053 0.1860 0.5694 0.064 Uiso 1 1 calc R U . . .
H8C H 0.4994 0.1492 0.4683 0.064 Uiso 1 1 calc R U . . .
C9 C 0.57795(18) 0.0596(4) 0.5300(3) 0.0388(15) Uani 1 1 d . . . . .
H9A H 0.5647 0.0089 0.4821 0.058 Uiso 1 1 calc R U . . .
H9B H 0.5658 0.0351 0.5846 0.058 Uiso 1 1 calc R U . . .
H9C H 0.6109 0.0499 0.5355 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5792(2) 0.2224(5) 0.4188(3) 0.0516(17) Uani 1 1 d . . . . .
H10A H 0.5623 0.1700 0.3762 0.077 Uiso 1 1 calc R U . . .
H10B H 0.6117 0.2089 0.4163 0.077 Uiso 1 1 calc R U . . .
H10C H 0.5720 0.3073 0.4052 0.077 Uiso 1 1 calc R U . . .
C11 C 0.58060(16) 0.4029(4) 0.5709(3) 0.0267(12) Uani 1 1 d . . . . .
H11 H 0.5617 0.4398 0.5254 0.032 Uiso 1 1 calc R U . . .
C12 C 0.60367(15) 0.4678(4) 0.6425(3) 0.0214(11) Uani 1 1 d . . . . .
C13 C 0.59886(17) 0.6009(4) 0.6598(3) 0.0295(12) Uani 1 1 d . . . . .
C14 C 0.6062(2) 0.6744(4) 0.5773(3) 0.0421(15) Uani 1 1 d . . . . .
H14A H 0.6370 0.6612 0.5610 0.063 Uiso 1 1 calc R U . . .
H14B H 0.6017 0.7606 0.5889 0.063 Uiso 1 1 calc R U . . .
H14C H 0.5844 0.6482 0.5294 0.063 Uiso 1 1 calc R U . . .
C15 C 0.63247(19) 0.6426(4) 0.7340(3) 0.0416(14) Uani 1 1 d . . . . .
H15A H 0.6634 0.6294 0.7180 0.062 Uiso 1 1 calc R U . . .
H15B H 0.6278 0.5963 0.7869 0.062 Uiso 1 1 calc R U . . .
H15C H 0.6279 0.7289 0.7450 0.062 Uiso 1 1 calc R U . . .
C16 C 0.55057(18) 0.6245(5) 0.6858(4) 0.0440(15) Uani 1 1 d . . . . .
H16A H 0.5285 0.5961 0.6391 0.066 Uiso 1 1 calc R U . . .
H16B H 0.5464 0.7115 0.6947 0.066 Uiso 1 1 calc R U . . .
H16C H 0.5461 0.5811 0.7399 0.066 Uiso 1 1 calc R U . . .
C17 C 0.62740(15) 0.3837(4) 0.6932(3) 0.0207(11) Uani 1 1 d . . . . .
H17 H 0.6453 0.4015 0.7459 0.025 Uiso 1 1 calc R U . . .
C18 C 0.63438(19) 0.2026(4) 0.8512(3) 0.0384(14) Uani 1 1 d . . . . .
H18A H 0.6668 0.2188 0.8496 0.058 Uiso 1 1 calc R U . . .
H18B H 0.6300 0.1417 0.8960 0.058 Uiso 1 1 calc R U . . .
H18C H 0.6188 0.2775 0.8650 0.058 Uiso 1 1 calc R U . . .
C19 C 0.63715(17) -0.0058(4) 0.7294(4) 0.0398(14) Uani 1 1 d . . . . .
H19A H 0.6218 -0.0468 0.6785 0.060 Uiso 1 1 calc R U . . .
H19B H 0.6342 -0.0546 0.7818 0.060 Uiso 1 1 calc R U . . .
H19C H 0.6693 0.0044 0.7207 0.060 Uiso 1 1 calc R U . . .
C20 C 0.54791(15) 0.1348(4) 0.7464(3) 0.0231(11) Uani 1 1 d . . . . .
C21 C 0.52355(15) 0.2429(4) 0.7485(3) 0.0305(12) Uani 1 1 d . . . . .
H21 H 0.5392 0.3179 0.7480 0.037 Uiso 1 1 calc R U . . .
C22 C 0.52331(15) 0.0277(4) 0.7484(3) 0.0238(11) Uani 1 1 d . . . . .
H22 H 0.5389 -0.0474 0.7477 0.029 Uiso 1 1 calc R U . . .
Al1 Al 0.68299(5) 0.25372(13) 0.61409(10) 0.0290(4) Uani 1 1 d . . . . .
Cl1 Cl 0.69534(5) 0.12456(12) 0.51555(11) 0.0518(5) Uani 1 1 d . . . . .
Cl2 Cl 0.73578(5) 0.24022(14) 0.71755(11) 0.0552(5) Uani 1 1 d . . . . .
N1 N 0.69885(13) 0.4054(3) 0.5558(3) 0.0259(10) Uani 1 1 d . . . . .
N2 N 0.72350(14) 0.6155(4) 0.4704(3) 0.0369(11) Uani 1 1 d . . . . .
Si1 Si 0.61086(5) 0.14532(11) 0.74290(9) 0.0237(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.341(6) . ?
C1 C2 1.371(7) . ?
C1 H1 0.9500 . ?
C2 N2 1.330(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.327(6) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9500 . ?
C4 N1 1.335(6) . ?
C4 H4 0.9500 . ?
C5 C17 1.485(6) . ?
C5 C6 1.490(6) . ?
C5 Si1 1.904(5) . ?
C5 Al1 1.984(5) . ?
C6 C11 1.361(6) . ?
C6 C7 1.529(6) . ?
C7 C10 1.535(7) . ?
C7 C9 1.535(7) . ?
C7 C8 1.539(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.437(6) . ?
C11 H11 0.9500 . ?
C12 C17 1.368(6) . ?
C12 C13 1.503(6) . ?
C13 C15 1.520(7) . ?
C13 C14 1.536(6) . ?
C13 C16 1.541(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 Si1 1.859(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si1 1.862(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.392(6) . ?
C20 C21 1.398(6) . ?
C20 Si1 1.875(5) . ?
C21 C21 1.400(9) 2_656 ?
C21 H21 0.9500 . ?
C22 C22 1.387(9) 2_656 ?
C22 H22 0.9500 . ?
Al1 N1 1.976(4) . ?
Al1 Cl1 2.135(2) . ?
Al1 Cl2 2.138(2) . ?

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 C1 C2 120.4(5) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
N2 C2 C1 124.0(5) . . ?
N2 C2 H2 118.0 . . ?
C1 C2 H2 118.0 . . ?
N2 C3 C4 123.1(5) . . ?
N2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
N1 C4 C3 121.3(5) . . ?
N1 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C17 C5 C6 103.0(4) . . ?
C17 C5 Si1 110.6(3) . . ?
C6 C5 Si1 123.3(3) . . ?
C17 C5 Al1 94.5(3) . . ?
C6 C5 Al1 107.0(3) . . ?
Si1 C5 Al1 114.1(2) . . ?
C11 C6 C5 107.9(4) . . ?
C11 C6 C7 121.4(4) . . ?
C5 C6 C7 130.6(4) . . ?
C6 C7 C10 109.5(4) . . ?
C6 C7 C9 114.1(4) . . ?
C10 C7 C9 108.0(4) . . ?
C6 C7 C8 109.3(4) . . ?
C10 C7 C8 108.4(4) . . ?
C9 C7 C8 107.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 111.6(4) . . ?
C6 C11 H11 124.2 . . ?
C12 C11 H11 124.2 . . ?
C17 C12 C11 106.5(4) . . ?
C17 C12 C13 128.0(4) . . ?
C11 C12 C13 125.3(4) . . ?
C12 C13 C15 111.3(4) . . ?
C12 C13 C14 110.4(4) . . ?
C15 C13 C14 109.2(4) . . ?
C12 C13 C16 108.4(4) . . ?
C15 C13 C16 108.5(4) . . ?
C14 C13 C16 108.9(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 C5 110.9(4) . . ?
C12 C17 H17 124.6 . . ?
C5 C17 H17 124.6 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 117.0(4) . . ?
C22 C20 Si1 125.3(3) . . ?
C21 C20 Si1 117.7(3) . . ?
C20 C21 C21 121.3(3) . 2_656 ?
C20 C21 H21 119.4 . . ?
C21 C21 H21 119.4 2_656 . ?
C22 C22 C20 121.8(3) 2_656 . ?
C22 C22 H22 119.1 2_656 . ?
C20 C22 H22 119.1 . . ?
N1 Al1 C5 111.80(18) . . ?
N1 Al1 Cl1 100.56(13) . . ?
C5 Al1 Cl1 117.98(15) . . ?
N1 Al1 Cl2 102.05(14) . . ?
C5 Al1 Cl2 113.77(16) . . ?
Cl1 Al1 Cl2 108.76(9) . . ?
C4 N1 C1 116.6(4) . . ?
C4 N1 Al1 122.6(3) . . ?
C1 N1 Al1 120.8(3) . . ?
C3 N2 C2 114.6(4) . . ?
C18 Si1 C19 106.1(2) . . ?
C18 Si1 C20 107.0(2) . . ?
C19 Si1 C20 112.0(2) . . ?
C18 Si1 C5 109.7(2) . . ?
C19 Si1 C5 115.2(2) . . ?
C20 Si1 C5 106.6(2) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2390330'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H76 Al2 Cl4 O2 Si2'
_chemical_formula_sum            'C44 H76 Al2 Cl4 O2 Si2'
_chemical_formula_weight         888.98

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.424(2)
_cell_length_b                   13.1426(9)
_cell_length_c                   13.4477(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.722(2)
_cell_angle_gamma                90
_cell_volume                     5121.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6570
_cell_measurement_theta_min      2.178
_cell_measurement_theta_max      24.858

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.344
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38274
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.178
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_full        25.054
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4518
_reflns_number_gt                3381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+23.6456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4518
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1807
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.38463(13) 0.7562(3) 0.3486(3) 0.0279(9) Uani 1 1 d . . . . .
C2 C 0.37066(14) 0.7364(3) 0.2345(3) 0.0314(10) Uani 1 1 d . . . . .
C3 C 0.35331(15) 0.8108(3) 0.1430(4) 0.0353(11) Uani 1 1 d . . . . .
C4 C 0.35891(17) 0.9237(4) 0.1754(4) 0.0432(12) Uani 1 1 d . . . . .
H4A H 0.3456 0.9665 0.1140 0.065 Uiso 1 1 calc R U . . .
H4B H 0.3918 0.9396 0.2056 0.065 Uiso 1 1 calc R U . . .
H4C H 0.3429 0.9367 0.2273 0.065 Uiso 1 1 calc R U . . .
C5 C 0.30138(17) 0.7917(4) 0.0878(4) 0.0520(14) Uani 1 1 d . . . . .
H5A H 0.2913 0.8324 0.0238 0.078 Uiso 1 1 calc R U . . .
H5B H 0.2835 0.8112 0.1344 0.078 Uiso 1 1 calc R U . . .
H5C H 0.2964 0.7194 0.0702 0.078 Uiso 1 1 calc R U . . .
C6 C 0.37852(19) 0.7930(4) 0.0628(4) 0.0492(13) Uani 1 1 d . . . . .
H6A H 0.3676 0.8418 0.0055 0.074 Uiso 1 1 calc R U . . .
H6B H 0.3725 0.7236 0.0355 0.074 Uiso 1 1 calc R U . . .
H6C H 0.4118 0.8021 0.0959 0.074 Uiso 1 1 calc R U . . .
C7 C 0.37597(14) 0.6353(3) 0.2206(4) 0.0326(10) Uani 1 1 d . . . . .
H7 H 0.3689 0.6033 0.1542 0.039 Uiso 1 1 calc R U . . .
C8 C 0.39365(13) 0.5824(3) 0.3186(3) 0.0279(9) Uani 1 1 d . . . . .
C9 C 0.40535(16) 0.4698(3) 0.3302(4) 0.0389(11) Uani 1 1 d . . . . .
C10 C 0.3614(2) 0.4064(4) 0.2886(5) 0.0590(15) Uani 1 1 d . . . . .
H10A H 0.3467 0.4219 0.2146 0.089 Uiso 1 1 calc R U . . .
H10B H 0.3400 0.4227 0.3281 0.089 Uiso 1 1 calc R U . . .
H10C H 0.3692 0.3339 0.2966 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4394(2) 0.4446(5) 0.2699(6) 0.075(2) Uani 1 1 d . . . . .
H11A H 0.4460 0.3715 0.2749 0.113 Uiso 1 1 calc R U . . .
H11B H 0.4681 0.4826 0.2999 0.113 Uiso 1 1 calc R U . . .
H11C H 0.4259 0.4637 0.1965 0.113 Uiso 1 1 calc R U . . .
C12 C 0.4274(2) 0.4419(4) 0.4443(5) 0.0563(15) Uani 1 1 d . . . . .
H12A H 0.4333 0.3685 0.4503 0.084 Uiso 1 1 calc R U . . .
H12B H 0.4064 0.4603 0.4843 0.084 Uiso 1 1 calc R U . . .
H12C H 0.4565 0.4788 0.4720 0.084 Uiso 1 1 calc R U . . .
C13 C 0.39912(14) 0.6524(3) 0.3945(3) 0.0313(10) Uani 1 1 d . . . . .
H13 H 0.4106 0.6383 0.4671 0.038 Uiso 1 1 calc R U . . .
C14 C 0.41927(18) 0.9759(4) 0.4367(4) 0.0490(13) Uani 1 1 d . . . . .
H14A H 0.4012 1.0082 0.3714 0.074 Uiso 1 1 calc R U . . .
H14B H 0.4471 1.0161 0.4688 0.074 Uiso 1 1 calc R U . . .
H14C H 0.4006 0.9720 0.4846 0.074 Uiso 1 1 calc R U . . .
C15 C 0.47305(17) 0.7953(4) 0.5365(4) 0.0508(14) Uani 1 1 d . . . . .
H15A H 0.4848 0.7282 0.5256 0.076 Uiso 1 1 calc R U . . .
H15B H 0.4548 0.7892 0.5851 0.076 Uiso 1 1 calc R U . . .
H15C H 0.4990 0.8417 0.5658 0.076 Uiso 1 1 calc R U . . .
C16 C 0.47240(14) 0.8498(4) 0.3184(4) 0.0363(11) Uani 1 1 d . . . . .
C17 C 0.48633(15) 0.9402(4) 0.2825(4) 0.0388(11) Uani 1 1 d . . . . .
H17 H 0.4767 1.0033 0.3035 0.047 Uiso 1 1 calc R U . . .
C18 C 0.48644(15) 0.7591(4) 0.2827(4) 0.0388(11) Uani 1 1 d . . . . .
H18 H 0.4771 0.6960 0.3042 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2927(3) 0.5186(5) 0.4873(5) 0.079(2) Uani 1 1 d . . . . .
H19A H 0.2802 0.4757 0.4255 0.119 Uiso 1 1 calc R U . . .
H19B H 0.2836 0.4907 0.5458 0.119 Uiso 1 1 calc R U . . .
H19C H 0.3265 0.5201 0.5059 0.119 Uiso 1 1 calc R U . . .
C20 C 0.27470(18) 0.6214(4) 0.4649(4) 0.0456(12) Uani 1 1 d . . . . .
H20A H 0.2841 0.6624 0.5297 0.055 Uiso 1 1 calc R U . . .
H20B H 0.2406 0.6191 0.4398 0.055 Uiso 1 1 calc R U . . .
C21 C 0.26919(17) 0.6338(4) 0.2793(4) 0.0456(12) Uani 1 1 d . . . . .
H21A H 0.2692 0.5585 0.2803 0.055 Uiso 1 1 calc R U . . .
H21B H 0.2871 0.6559 0.2328 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2206(2) 0.6706(5) 0.2356(5) 0.0678(17) Uani 1 1 d . . . . .
H22A H 0.2085 0.6508 0.1621 0.102 Uiso 1 1 calc R U . . .
H22B H 0.2199 0.7449 0.2413 0.102 Uiso 1 1 calc R U . . .
H22C H 0.2015 0.6403 0.2749 0.102 Uiso 1 1 calc R U . . .
Al1 Al 0.33369(4) 0.77958(10) 0.40906(10) 0.0321(3) Uani 1 1 d . . . . .
Cl1 Cl 0.28706(4) 0.90380(10) 0.35276(12) 0.0546(4) Uani 1 1 d . . . . .
Cl2 Cl 0.35703(5) 0.79037(11) 0.57505(10) 0.0507(4) Uani 1 1 d . . . . .
Si1 Si 0.43588(4) 0.84644(10) 0.40920(10) 0.0348(3) Uani 1 1 d . . . . .
O1 O 0.29195(10) 0.6709(2) 0.3843(2) 0.0351(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.486(6) . ?
C1 C13 1.507(6) . ?
C1 Si1 1.931(4) . ?
C1 Al1 1.981(4) . ?
C2 C7 1.357(6) . ?
C2 C3 1.534(6) . ?
C3 C6 1.520(7) . ?
C3 C4 1.540(7) . ?
C3 C5 1.548(7) . ?
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 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.442(6) . ?
C7 H7 0.9500 . ?
C8 C13 1.346(6) . ?
C8 C9 1.519(6) . ?
C9 C12 1.521(7) . ?
C9 C10 1.531(7) . ?
C9 C11 1.534(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 H13 0.9500 . ?
C14 Si1 1.844(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.866(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(7) . ?
C16 C18 1.399(6) . ?
C16 Si1 1.885(5) . ?
C17 C17 1.379(9) 2_655 ?
C17 H17 0.9500 . ?
C18 C18 1.378(9) 2_655 ?
C18 H18 0.9500 . ?
C19 C20 1.456(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O1 1.489(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O1 1.454(6) . ?
C21 C22 1.496(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Al1 O1 1.872(3) . ?
Al1 Cl2 2.1311(18) . ?
Al1 Cl1 2.1442(18) . ?

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
C2 C1 C13 102.7(3) . . ?
C2 C1 Si1 119.0(3) . . ?
C13 C1 Si1 106.6(3) . . ?
C2 C1 Al1 116.0(3) . . ?
C13 C1 Al1 98.0(3) . . ?
Si1 C1 Al1 111.3(2) . . ?
C7 C2 C1 107.8(4) . . ?
C7 C2 C3 122.7(4) . . ?
C1 C2 C3 129.5(4) . . ?
C6 C3 C2 110.2(4) . . ?
C6 C3 C4 108.3(4) . . ?
C2 C3 C4 114.0(4) . . ?
C6 C3 C5 107.2(4) . . ?
C2 C3 C5 109.4(4) . . ?
C4 C3 C5 107.5(4) . . ?
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 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 C8 111.9(4) . . ?
C2 C7 H7 124.1 . . ?
C8 C7 H7 124.1 . . ?
C13 C8 C7 106.8(4) . . ?
C13 C8 C9 128.1(4) . . ?
C7 C8 C9 125.0(4) . . ?
C8 C9 C12 110.8(4) . . ?
C8 C9 C10 110.0(4) . . ?
C12 C9 C10 107.7(4) . . ?
C8 C9 C11 109.3(4) . . ?
C12 C9 C11 108.7(5) . . ?
C10 C9 C11 110.3(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 C1 110.8(4) . . ?
C8 C13 H13 124.6 . . ?
C1 C13 H13 124.6 . . ?
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 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 116.8(4) . . ?
C17 C16 Si1 123.0(3) . . ?
C18 C16 Si1 120.2(4) . . ?
C17 C17 C16 121.6(3) 2_655 . ?
C17 C17 H17 119.2 2_655 . ?
C16 C17 H17 119.2 . . ?
C18 C18 C16 121.6(3) 2_655 . ?
C18 C18 H18 119.2 2_655 . ?
C16 C18 H18 119.2 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 O1 111.3(4) . . ?
C19 C20 H20A 109.4 . . ?
O1 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
O1 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O1 C21 C22 113.2(4) . . ?
O1 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
O1 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 Al1 C1 112.45(16) . . ?
O1 Al1 Cl2 103.21(11) . . ?
C1 Al1 Cl2 112.80(14) . . ?
O1 Al1 Cl1 100.24(12) . . ?
C1 Al1 Cl1 119.29(14) . . ?
Cl2 Al1 Cl1 107.03(8) . . ?
C14 Si1 C15 105.9(3) . . ?
C14 Si1 C16 111.1(2) . . ?
C15 Si1 C16 106.9(2) . . ?
C14 Si1 C1 114.6(2) . . ?
C15 Si1 C1 110.6(2) . . ?
C16 Si1 C1 107.48(19) . . ?
C21 O1 C20 113.0(3) . . ?
C21 O1 Al1 121.7(3) . . ?
C20 O1 Al1 125.0(3) . . ?

_refine_diff_density_max         1.174
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2390403'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 Al2 Cl4 N4 Si2'
_chemical_formula_sum            'C42 H56 Al2 Cl4 N4 Si2'
_chemical_formula_weight         868.84

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.9257(9)
_cell_length_b                   10.0525(10)
_cell_length_c                   13.5513(16)
_cell_angle_alpha                83.306(3)
_cell_angle_beta                 79.441(3)
_cell_angle_gamma                80.105(3)
_cell_volume                     1173.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.349
_cell_measurement_theta_max      24.665

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.374
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9290
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29810
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_full        25.080
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8256
_reflns_number_gt                7055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.943
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1461P)²+10.4597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.025(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2876 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8256
_refine_ls_number_parameters     501
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.2992
_refine_ls_wR_factor_gt          0.2850
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.610(2) 0.8910(18) 0.1933(14) 0.042(4) Uani 1 1 d . . . . .
H1A H 0.5573 0.9480 0.1424 0.063 Uiso 1 1 calc R U . . .
H1B H 0.7216 0.8772 0.1691 0.063 Uiso 1 1 calc R U . . .
H1C H 0.5880 0.9358 0.2560 0.063 Uiso 1 1 calc R U . . .
C2 C 0.597(2) 0.632(2) 0.1001(13) 0.043(4) Uani 1 1 d . . . . .
H2A H 0.5526 0.5484 0.1096 0.064 Uiso 1 1 calc R U . . .
H2B H 0.7098 0.6110 0.0851 0.064 Uiso 1 1 calc R U . . .
H2C H 0.5592 0.6910 0.0440 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2478(17) 0.7041(18) 0.1888(12) 0.033(3) Uani 1 1 d . . . . .
C4 C 0.178(2) 0.812(2) 0.1274(12) 0.042(4) Uani 1 1 d . . . . .
C5 C 0.206(2) 0.9577(19) 0.1249(14) 0.046(4) Uani 1 1 d . . . . .
H5 H 0.2652 0.9617 0.1799 0.055 Uiso 1 1 calc R U . . .
C6 C 0.305(3) 1.001(2) 0.0243(15) 0.064(6) Uani 1 1 d . . . . .
H6A H 0.4006 0.9363 0.0129 0.095 Uiso 1 1 calc R U . . .
H6B H 0.3299 1.0916 0.0272 0.095 Uiso 1 1 calc R U . . .
H6C H 0.2475 1.0030 -0.0310 0.095 Uiso 1 1 calc R U . . .
C7 C 0.058(3) 1.059(2) 0.1434(18) 0.064(6) Uani 1 1 d . . . . .
H7A H 0.0297 1.1000 0.0787 0.096 Uiso 1 1 calc R U . . .
H7B H 0.0735 1.1304 0.1823 0.096 Uiso 1 1 calc R U . . .
H7C H -0.0258 1.0125 0.1811 0.096 Uiso 1 1 calc R U . . .
C8 C 0.083(2) 0.784(2) 0.0629(13) 0.051(5) Uani 1 1 d . . . . .
H8 H 0.0344 0.8564 0.0228 0.061 Uiso 1 1 calc R U . . .
C9 C 0.060(2) 0.655(3) 0.0569(16) 0.058(6) Uani 1 1 d . . . . .
H9 H -0.0036 0.6383 0.0121 0.069 Uiso 1 1 calc R U . . .
C10 C 0.128(2) 0.548(2) 0.1145(15) 0.056(6) Uani 1 1 d . . . . .
H10 H 0.1101 0.4580 0.1110 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2250(19) 0.5725(19) 0.1787(12) 0.039(4) Uani 1 1 d . . . . .
C12 C 0.292(2) 0.4497(18) 0.2454(14) 0.045(4) Uani 1 1 d . . . . .
H12 H 0.3763 0.4790 0.2734 0.054 Uiso 1 1 calc R U . . .
C13 C 0.365(3) 0.327(2) 0.1884(17) 0.061(6) Uani 1 1 d . . . . .
H13A H 0.2880 0.2975 0.1566 0.092 Uiso 1 1 calc R U . . .
H13B H 0.4048 0.2533 0.2354 0.092 Uiso 1 1 calc R U . . .
H13C H 0.4506 0.3511 0.1364 0.092 Uiso 1 1 calc R U . . .
C14 C 0.172(3) 0.411(2) 0.3363(15) 0.056(5) Uani 1 1 d . . . . .
H14A H 0.0832 0.3874 0.3121 0.084 Uiso 1 1 calc R U . . .
H14B H 0.1368 0.4878 0.3775 0.084 Uiso 1 1 calc R U . . .
H14C H 0.2178 0.3329 0.3769 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2164(18) 0.7312(15) 0.5926(11) 0.028(3) Uani 1 1 d . . . . .
C16 C 0.1045(19) 0.8488(16) 0.6093(12) 0.034(3) Uani 1 1 d . . . . .
H16 H 0.0644 0.9026 0.5548 0.041 Uiso 1 1 calc R U . . .
C17 C 0.057(2) 0.8818(18) 0.7052(13) 0.045(5) Uani 1 1 d . . . . .
H17 H -0.0246 0.9554 0.7168 0.054 Uiso 1 1 calc R U . . .
C18 C 0.117(2) 0.817(2) 0.7861(13) 0.051(5) Uani 1 1 d . . . . .
H18 H 0.0870 0.8520 0.8503 0.062 Uiso 1 1 calc R U . . .
C19 C 0.227(2) 0.6965(17) 0.7729(12) 0.040(4) Uani 1 1 d . . . . .
H19 H 0.2660 0.6456 0.8288 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2750(18) 0.6548(15) 0.6746(11) 0.028(3) Uani 1 1 d . . . . .
C21 C 0.4133(17) 0.4929(15) 0.5668(11) 0.025(3) Uani 1 1 d . . . . .
H21 H 0.4755 0.4074 0.5566 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3499(17) 0.5706(15) 0.4863(12) 0.029(3) Uani 1 1 d . . . . .
H22 H 0.3710 0.5351 0.4223 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6916(16) 0.1988(14) 0.7454(11) 0.024(3) Uani 1 1 d . . . . .
C24 C 0.7565(17) 0.1729(15) 0.8348(11) 0.028(3) Uani 1 1 d . . . . .
C25 C 0.838(2) 0.2742(18) 0.8708(13) 0.040(4) Uani 1 1 d . . . . .
H25 H 0.8244 0.3605 0.8263 0.048 Uiso 1 1 calc R U . . .
C26 C 0.765(3) 0.304(3) 0.9802(18) 0.064(6) Uani 1 1 d . . . . .
H26A H 0.8185 0.3708 1.0019 0.095 Uiso 1 1 calc R U . . .
H26B H 0.7764 0.2206 1.0248 0.095 Uiso 1 1 calc R U . . .
H26C H 0.6559 0.3412 0.9831 0.095 Uiso 1 1 calc R U . . .
C27 C 1.013(2) 0.221(2) 0.8641(17) 0.054(5) Uani 1 1 d . . . . .
H27A H 1.0281 0.1369 0.9077 0.081 Uiso 1 1 calc R U . . .
H27B H 1.0634 0.2894 0.8860 0.081 Uiso 1 1 calc R U . . .
H27C H 1.0581 0.2043 0.7943 0.081 Uiso 1 1 calc R U . . .
C28 C 0.756(2) 0.0472(17) 0.8880(14) 0.040(4) Uani 1 1 d . . . . .
H28 H 0.8018 0.0284 0.9472 0.048 Uiso 1 1 calc R U . . .
C29 C 0.688(2) -0.0551(18) 0.8552(17) 0.053(5) Uani 1 1 d . . . . .
H29 H 0.6851 -0.1401 0.8938 0.064 Uiso 1 1 calc R U . . .
C30 C 0.628(2) -0.0305(18) 0.7695(16) 0.051(5) Uani 1 1 d . . . . .
H30 H 0.5855 -0.0997 0.7470 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6275(18) 0.0986(14) 0.7114(12) 0.029(3) Uani 1 1 d . . . . .
C32 C 0.5614(18) 0.1172(16) 0.6171(13) 0.034(4) Uani 1 1 d . . . . .
H32 H 0.5984 0.1977 0.5754 0.041 Uiso 1 1 calc R U . . .
C33 C 0.611(3) -0.005(3) 0.554(2) 0.070(7) Uani 1 1 d . . . . .
H33A H 0.5713 0.0163 0.4900 0.105 Uiso 1 1 calc R U . . .
H33B H 0.5684 -0.0837 0.5910 0.105 Uiso 1 1 calc R U . . .
H33C H 0.7234 -0.0258 0.5403 0.105 Uiso 1 1 calc R U . . .
C34 C 0.377(2) 0.145(2) 0.638(2) 0.064(6) Uani 1 1 d . . . . .
H34A H 0.3418 0.2408 0.6501 0.096 Uiso 1 1 calc R U . . .
H34B H 0.3389 0.0876 0.6976 0.096 Uiso 1 1 calc R U . . .
H34C H 0.3378 0.1248 0.5796 0.096 Uiso 1 1 calc R U . . .
C35 C 0.952(2) 0.2074(19) 0.5578(14) 0.043(4) Uani 1 1 d . . . . .
H35A H 0.8843 0.1511 0.5387 0.065 Uiso 1 1 calc R U . . .
H35B H 1.0024 0.1588 0.6128 0.065 Uiso 1 1 calc R U . . .
H35C H 1.0304 0.2271 0.4996 0.065 Uiso 1 1 calc R U . . .
C36 C 0.969(2) 0.470(2) 0.6378(16) 0.048(5) Uani 1 1 d . . . . .
H36A H 1.0638 0.4669 0.5875 0.072 Uiso 1 1 calc R U . . .
H36B H 0.9956 0.4317 0.7035 0.072 Uiso 1 1 calc R U . . .
H36C H 0.9185 0.5637 0.6423 0.072 Uiso 1 1 calc R U . . .
C37 C 0.7595(15) 0.4666(14) 0.4883(12) 0.024(3) Uani 1 1 d . . . . .
C38 C 0.7417(19) 0.4080(17) 0.4020(14) 0.039(4) Uani 1 1 d . . . . .
H38 H 0.7727 0.3131 0.3989 0.046 Uiso 1 1 calc R U . . .
C39 C 0.683(2) 0.4801(16) 0.3239(12) 0.035(4) Uani 1 1 d . . . . .
H39 H 0.6717 0.4341 0.2689 0.043 Uiso 1 1 calc R U . . .
C40 C 0.6376(17) 0.6235(16) 0.3213(12) 0.031(3) Uani 1 1 d . . . . .
C41 C 0.6628(18) 0.6834(16) 0.4033(13) 0.033(4) Uani 1 1 d . . . . .
H41 H 0.6390 0.7792 0.4035 0.039 Uiso 1 1 calc R U . . .
C42 C 0.7208(17) 0.6099(16) 0.4841(12) 0.028(3) Uani 1 1 d . . . . .
H42 H 0.7351 0.6562 0.5381 0.034 Uiso 1 1 calc R U . . .
Al1 Al 0.2279(5) 0.8085(4) 0.3678(3) 0.0244(10) Uani 1 1 d . . . . .
Al2 Al 0.5287(5) 0.4519(4) 0.7548(3) 0.0260(10) Uani 1 1 d . . . . .
Cl1 Cl 0.2990(5) 0.9888(4) 0.3987(3) 0.0393(10) Uani 1 1 d . . . . .
Cl2 Cl -0.0140(4) 0.8261(5) 0.3788(3) 0.0432(11) Uani 1 1 d . . . . .
Cl3 Cl 0.3783(5) 0.3670(4) 0.8759(3) 0.0409(10) Uani 1 1 d . . . . .
Cl4 Cl 0.6061(6) 0.6257(4) 0.7885(4) 0.0503(12) Uani 1 1 d . . . . .
N1 N 0.3419(13) 0.7302(12) 0.2599(9) 0.024(3) Uani 1 1 d . . . . .
N2 N 0.2631(12) 0.6896(11) 0.4957(9) 0.021(2) Uani 1 1 d . . . . .
N3 N 0.3849(14) 0.5408(12) 0.6579(10) 0.029(3) Uani 1 1 d . . . . .
N4 N 0.6831(13) 0.3317(11) 0.6909(9) 0.024(3) Uani 1 1 d . . . . .
Si1 Si 0.5395(4) 0.7219(4) 0.2174(3) 0.0281(9) Uani 1 1 d . . . . .
Si2 Si 0.8367(4) 0.3675(4) 0.5996(3) 0.0299(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Si1 1.886(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si1 1.863(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C11 1.40(3) . ?
C3 C4 1.41(2) . ?
C3 N1 1.460(19) . ?
C4 C8 1.40(3) . ?
C4 C5 1.52(3) . ?
C5 C7 1.53(3) . ?
C5 C6 1.54(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.36(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.54(3) . ?
C12 C13 1.52(3) . ?
C12 C14 1.54(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.392(18) . ?
C15 C20 1.40(2) . ?
C15 C16 1.42(2) . ?
C16 C17 1.35(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.43(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.41(2) . ?
C19 H19 0.9500 . ?
C20 N3 1.385(19) . ?
C21 N3 1.343(19) . ?
C21 C22 1.41(2) . ?
C21 H21 0.9500 . ?
C22 N2 1.315(18) . ?
C22 H22 0.9500 . ?
C23 C31 1.40(2) . ?
C23 C24 1.41(2) . ?
C23 N4 1.447(17) . ?
C24 C28 1.38(2) . ?
C24 C25 1.52(2) . ?
C25 C26 1.55(3) . ?
C25 C27 1.55(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.43(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.35(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.44(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.48(2) . ?
C32 C33 1.54(2) . ?
C32 C34 1.60(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si2 1.844(19) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si2 1.868(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.41(2) . ?
C37 C42 1.42(2) . ?
C37 Si2 1.880(16) . ?
C38 C39 1.35(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.43(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.39(2) . ?
C40 Si1 1.886(16) . ?
C41 C42 1.38(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
Al1 N1 1.801(12) . ?
Al1 N2 2.030(12) . ?
Al1 Cl2 2.115(6) . ?
Al1 Cl1 2.129(6) . ?
Al2 N4 1.828(13) . ?
Al2 N3 2.029(13) . ?
Al2 Cl4 2.112(6) . ?
Al2 Cl3 2.118(6) . ?
N1 Si1 1.743(12) . ?
N4 Si2 1.728(12) . ?

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
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C3 C4 118.1(15) . . ?
C11 C3 N1 121.2(14) . . ?
C4 C3 N1 120.7(15) . . ?
C8 C4 C3 119.2(19) . . ?
C8 C4 C5 117.8(17) . . ?
C3 C4 C5 123.0(16) . . ?
C4 C5 C7 113.7(17) . . ?
C4 C5 C6 111.0(17) . . ?
C7 C5 C6 109.6(16) . . ?
C4 C5 H5 107.4 . . ?
C7 C5 H5 107.4 . . ?
C6 C5 H5 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 121.1(19) . . ?
C9 C8 H8 119.4 . . ?
C4 C8 H8 119.4 . . ?
C8 C9 C10 120.9(17) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 119(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C3 C11 C10 121.5(18) . . ?
C3 C11 C12 121.4(15) . . ?
C10 C11 C12 116.8(18) . . ?
C13 C12 C14 110.8(16) . . ?
C13 C12 C11 114.0(17) . . ?
C14 C12 C11 111.5(17) . . ?
C13 C12 H12 106.7 . . ?
C14 C12 H12 106.7 . . ?
C11 C12 H12 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C20 120.4(12) . . ?
N2 C15 C16 119.9(13) . . ?
C20 C15 C16 119.7(13) . . ?
C17 C16 C15 117.9(15) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C18 124.8(17) . . ?
C16 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C17 C18 C19 118.7(16) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 118.1(14) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
N3 C20 C15 119.6(13) . . ?
N3 C20 C19 120.0(13) . . ?
C15 C20 C19 120.4(13) . . ?
N3 C21 C22 119.6(14) . . ?
N3 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N2 C22 C21 123.0(14) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C31 C23 C24 120.6(13) . . ?
C31 C23 N4 119.0(13) . . ?
C24 C23 N4 120.4(13) . . ?
C28 C24 C23 119.1(16) . . ?
C28 C24 C25 118.1(15) . . ?
C23 C24 C25 122.6(13) . . ?
C24 C25 C26 110.6(16) . . ?
C24 C25 C27 111.0(15) . . ?
C26 C25 C27 110.1(16) . . ?
C24 C25 H25 108.4 . . ?
C26 C25 H25 108.4 . . ?
C27 C25 H25 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C29 120.9(18) . . ?
C24 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.7(17) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 121.1(18) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C23 C31 C30 118.5(16) . . ?
C23 C31 C32 123.6(13) . . ?
C30 C31 C32 117.9(15) . . ?
C31 C32 C33 113.2(15) . . ?
C31 C32 C34 112.2(16) . . ?
C33 C32 C34 107.4(15) . . ?
C31 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 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 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 115.0(14) . . ?
C38 C37 Si2 124.0(11) . . ?
C42 C37 Si2 120.9(11) . . ?
C39 C38 C37 123.2(15) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C40 121.9(15) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 115.3(14) . . ?
C41 C40 Si1 122.9(12) . . ?
C39 C40 Si1 121.7(13) . . ?
C42 C41 C40 123.0(15) . . ?
C42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C41 C42 C37 121.4(15) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
N1 Al1 N2 109.9(5) . . ?
N1 Al1 Cl2 116.0(4) . . ?
N2 Al1 Cl2 101.3(4) . . ?
N1 Al1 Cl1 114.7(4) . . ?
N2 Al1 Cl1 99.8(4) . . ?
Cl2 Al1 Cl1 112.8(3) . . ?
N4 Al2 N3 110.0(5) . . ?
N4 Al2 Cl4 113.2(4) . . ?
N3 Al2 Cl4 99.4(4) . . ?
N4 Al2 Cl3 115.8(4) . . ?
N3 Al2 Cl3 103.1(4) . . ?
Cl4 Al2 Cl3 113.6(3) . . ?
C3 N1 Si1 117.3(10) . . ?
C3 N1 Al1 112.5(9) . . ?
Si1 N1 Al1 128.1(7) . . ?
C22 N2 C15 117.4(12) . . ?
C22 N2 Al1 117.7(10) . . ?
C15 N2 Al1 124.4(9) . . ?
C21 N3 C20 118.7(13) . . ?
C21 N3 Al2 115.8(10) . . ?
C20 N3 Al2 125.1(10) . . ?
C23 N4 Si2 118.9(9) . . ?
C23 N4 Al2 111.1(9) . . ?
Si2 N4 Al2 127.8(7) . . ?
N1 Si1 C2 110.2(7) . . ?
N1 Si1 C1 114.8(7) . . ?
C2 Si1 C1 108.7(9) . . ?
N1 Si1 C40 106.2(6) . . ?
C2 Si1 C40 110.1(8) . . ?
C1 Si1 C40 106.6(8) . . ?
N4 Si2 C35 109.2(7) . . ?
N4 Si2 C36 115.8(8) . . ?
C35 Si2 C36 108.0(9) . . ?
N4 Si2 C37 108.7(6) . . ?
C35 Si2 C37 108.3(8) . . ?
C36 Si2 C37 106.7(7) . . ?

_refine_diff_density_max         1.247
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.134

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2390404'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H58 Al2 Cl4 N6 Si2'
_chemical_formula_sum            'C42 H58 Al2 Cl4 N6 Si2'
_chemical_formula_weight         898.88

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.898(3)
_cell_length_b                   14.727(4)
_cell_length_c                   16.692(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.300(12)
_cell_angle_gamma                90
_cell_volume                     2432.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3994
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      24.995

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.364
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9210
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15600
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.398
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_full        25.029
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4256
_reflns_number_gt                2999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+1.7619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4256
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5095(3) 0.83488(17) 0.66560(15) 0.0286(6) Uani 1 1 d . . . . .
C2 C 0.6020(3) 0.89730(17) 0.63218(16) 0.0331(7) Uani 1 1 d . . . . .
C3 C 0.7151(3) 0.8698(2) 0.57452(17) 0.0407(7) Uani 1 1 d . . . . .
H3 H 0.6946 0.8072 0.5547 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8507(3) 0.8663(2) 0.6183(2) 0.0571(9) Uani 1 1 d . . . . .
H4A H 0.9216 0.8487 0.5806 0.086 Uiso 1 1 calc R U . . .
H4B H 0.8714 0.9263 0.6406 0.086 Uiso 1 1 calc R U . . .
H4C H 0.8461 0.8217 0.6617 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7245(4) 0.9324(2) 0.5013(2) 0.0639(10) Uani 1 1 d . . . . .
H5A H 0.6369 0.9341 0.4736 0.096 Uiso 1 1 calc R U . . .
H5B H 0.7491 0.9938 0.5187 0.096 Uiso 1 1 calc R U . . .
H5C H 0.7935 0.9092 0.4647 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5946(3) 0.98847(18) 0.65431(18) 0.0421(8) Uani 1 1 d . . . . .
H6 H 0.6575 1.0304 0.6327 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4978(3) 1.01887(19) 0.70705(18) 0.0463(8) Uani 1 1 d . . . . .
H7 H 0.4923 1.0815 0.7202 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4094(3) 0.95786(19) 0.74036(18) 0.0441(8) Uani 1 1 d . . . . .
H8 H 0.3435 0.9791 0.7771 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4136(3) 0.86536(17) 0.72178(16) 0.0345(7) Uani 1 1 d . . . . .
C10 C 0.3170(3) 0.80212(19) 0.76558(17) 0.0394(7) Uani 1 1 d . . . . .
H10 H 0.3231 0.7410 0.7398 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3592(3) 0.7915(2) 0.85349(18) 0.0505(8) Uani 1 1 d . . . . .
H11A H 0.2960 0.7507 0.8806 0.076 Uiso 1 1 calc R U . . .
H11B H 0.4505 0.7660 0.8564 0.076 Uiso 1 1 calc R U . . .
H11C H 0.3580 0.8510 0.8797 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1689(3) 0.8329(2) 0.7611(2) 0.0536(9) Uani 1 1 d . . . . .
H12A H 0.1121 0.7897 0.7902 0.080 Uiso 1 1 calc R U . . .
H12B H 0.1602 0.8933 0.7852 0.080 Uiso 1 1 calc R U . . .
H12C H 0.1398 0.8354 0.7049 0.080 Uiso 1 1 calc R U . . .
C13 C 0.4382(4) 0.7860(2) 0.4750(2) 0.0672(12) Uani 1 1 d . . . . .
H13A H 0.3807 0.7666 0.4301 0.101 Uiso 1 1 calc R U . . .
H13B H 0.4132 0.8477 0.4910 0.101 Uiso 1 1 calc R U . . .
H13C H 0.5330 0.7851 0.4584 0.101 Uiso 1 1 calc R U . . .
C14 C 0.2303(3) 0.7041(3) 0.5828(2) 0.0685(12) Uani 1 1 d . . . . .
H14A H 0.1807 0.6860 0.5345 0.103 Uiso 1 1 calc R U . . .
H14B H 0.2132 0.6601 0.6257 0.103 Uiso 1 1 calc R U . . .
H14C H 0.2002 0.7644 0.5999 0.103 Uiso 1 1 calc R U . . .
C15 C 0.4647(3) 0.58900(17) 0.52848(14) 0.0286(6) Uani 1 1 d . . . . .
C16 C 0.3947(3) 0.51109(17) 0.55250(15) 0.0328(7) Uani 1 1 d . . . . .
H16 H 0.3212 0.5172 0.5885 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5704(3) 0.57491(17) 0.47473(15) 0.0326(7) Uani 1 1 d . . . . .
H17 H 0.6201 0.6258 0.4562 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7092(3) 0.48632(18) 0.66069(16) 0.0393(7) Uani 1 1 d . . . . .
H18 H 0.6416 0.4567 0.6913 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8053(4) 0.4359(2) 0.62096(18) 0.0483(8) Uani 1 1 d . . . . .
H19 H 0.8021 0.3716 0.6260 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9021(3) 0.5617(2) 0.5732(2) 0.0483(8) Uani 1 1 d . . . . .
H20 H 0.9697 0.5909 0.5423 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8099(3) 0.6143(2) 0.61251(18) 0.0418(7) Uani 1 1 d . . . . .
H21 H 0.8161 0.6785 0.6089 0.050 Uiso 1 1 calc R U . . .
Al1 Al 0.58580(9) 0.65837(5) 0.71237(5) 0.0319(2) Uani 1 1 d . . . . .
Cl1 Cl 0.45151(9) 0.56699(5) 0.76978(5) 0.0527(2) Uani 1 1 d . . . . .
Cl2 Cl 0.72591(9) 0.71702(5) 0.79482(5) 0.0568(3) Uani 1 1 d . . . . .
N1 N 0.5147(2) 0.73876(13) 0.64242(12) 0.0278(5) Uani 1 1 d . . . . .
N2 N 0.7112(2) 0.57697(14) 0.65604(13) 0.0314(5) Uani 1 1 d . . . . .
N3 N 0.9014(3) 0.47156(18) 0.57637(16) 0.0498(7) Uani 1 1 d . . . . .
Si1 Si 0.41473(9) 0.70735(5) 0.56096(5) 0.0358(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.411(4) . ?
C1 C2 1.414(4) . ?
C1 N1 1.468(3) . ?
C2 C6 1.395(4) . ?
C2 C3 1.534(4) . ?
C3 C4 1.525(4) . ?
C3 C5 1.534(4) . ?
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 1.379(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.524(4) . ?
C10 C11 1.531(4) . ?
C10 C12 1.536(4) . ?
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 1.860(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.864(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.397(4) . ?
C15 C16 1.400(4) . ?
C15 Si1 1.892(3) . ?
C16 C17 1.390(4) 3_666 ?
C16 H16 0.9500 . ?
C17 C16 1.390(4) 3_666 ?
C17 H17 0.9500 . ?
C18 N2 1.337(3) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 N3 1.320(4) . ?
C19 H19 0.9500 . ?
C20 N3 1.329(4) . ?
C20 C21 1.367(4) . ?
C20 H20 0.9500 . ?
C21 N2 1.339(4) . ?
C21 H21 0.9500 . ?
Al1 N1 1.803(2) . ?
Al1 N2 1.968(2) . ?
Al1 Cl1 2.1235(12) . ?
Al1 Cl2 2.1315(12) . ?
N1 Si1 1.740(2) . ?

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 119.6(2) . . ?
C9 C1 N1 120.4(2) . . ?
C2 C1 N1 119.9(2) . . ?
C6 C2 C1 119.1(3) . . ?
C6 C2 C3 117.4(3) . . ?
C1 C2 C3 123.5(2) . . ?
C4 C3 C2 110.6(2) . . ?
C4 C3 C5 110.2(3) . . ?
C2 C3 C5 112.9(3) . . ?
C4 C3 H3 107.7 . . ?
C2 C3 H3 107.7 . . ?
C5 C3 H3 107.7 . . ?
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 . . ?
C7 C6 C2 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C2 C6 H6 119.4 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C1 118.6(3) . . ?
C8 C9 C10 118.0(3) . . ?
C1 C9 C10 123.4(2) . . ?
C9 C10 C11 110.7(2) . . ?
C9 C10 C12 113.4(2) . . ?
C11 C10 C12 109.4(3) . . ?
C9 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
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 . . ?
C17 C15 C16 115.8(2) . . ?
C17 C15 Si1 121.2(2) . . ?
C16 C15 Si1 122.8(2) . . ?
C17 C16 C15 121.9(3) 3_666 . ?
C17 C16 H16 119.0 3_666 . ?
C15 C16 H16 119.0 . . ?
C16 C17 C15 122.2(2) 3_666 . ?
C16 C17 H17 118.9 3_666 . ?
C15 C17 H17 118.9 . . ?
N2 C18 C19 119.9(3) . . ?
N2 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N3 C19 C18 123.9(3) . . ?
N3 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N3 C20 C21 122.9(3) . . ?
N3 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
N2 C21 C20 121.3(3) . . ?
N2 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N1 Al1 N2 109.60(10) . . ?
N1 Al1 Cl1 117.73(9) . . ?
N2 Al1 Cl1 103.15(8) . . ?
N1 Al1 Cl2 113.72(8) . . ?
N2 Al1 Cl2 98.36(8) . . ?
Cl1 Al1 Cl2 111.84(5) . . ?
C1 N1 Si1 116.21(16) . . ?
C1 N1 Al1 118.44(15) . . ?
Si1 N1 Al1 123.35(12) . . ?
C18 N2 C21 116.9(2) . . ?
C18 N2 Al1 124.8(2) . . ?
C21 N2 Al1 118.24(18) . . ?
C19 N3 C20 115.1(3) . . ?
N1 Si1 C13 111.39(13) . . ?
N1 Si1 C14 114.03(14) . . ?
C13 Si1 C14 107.09(19) . . ?
N1 Si1 C15 108.68(11) . . ?
C13 Si1 C15 108.56(14) . . ?
C14 Si1 C15 106.87(14) . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.055

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2390335'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 Al2 Cl4 N4 Si2'
_chemical_formula_sum            'C38 H54 Al2 Cl4 N4 Si2'
_chemical_formula_weight         818.79

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1488(7)
_cell_length_b                   13.9273(10)
_cell_length_c                   14.8262(11)
_cell_angle_alpha                104.981(2)
_cell_angle_beta                 90.704(2)
_cell_angle_gamma                96.782(2)
_cell_volume                     2206.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      24.884

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.393
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9255
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60691
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7780
_reflns_number_gt                5765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+1.0644P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7780
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.9463(2) 0.1689(2) 0.67022(18) 0.0296(6) Uani 1 1 d . . . . .
C2 C 0.8516(2) 0.0934(2) 0.62810(18) 0.0303(6) Uani 1 1 d . . . . .
C3 C 0.7248(3) 0.1166(2) 0.6122(2) 0.0354(7) Uani 1 1 d . . . . .
H3 H 0.7145 0.1812 0.6585 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7095(3) 0.1323(3) 0.5147(2) 0.0462(8) Uani 1 1 d . . . . .
H4A H 0.6272 0.1473 0.5054 0.069 Uiso 1 1 calc R U . . .
H4B H 0.7678 0.1884 0.5085 0.069 Uiso 1 1 calc R U . . .
H4C H 0.7235 0.0713 0.4676 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6237(3) 0.0373(3) 0.6256(3) 0.0552(9) Uani 1 1 d . . . . .
H5A H 0.5449 0.0577 0.6141 0.083 Uiso 1 1 calc R U . . .
H5B H 0.6320 -0.0272 0.5815 0.083 Uiso 1 1 calc R U . . .
H5C H 0.6295 0.0307 0.6897 0.083 Uiso 1 1 calc R U . . .
C6 C 0.8775(3) -0.0052(2) 0.5968(2) 0.0394(7) Uani 1 1 d . . . . .
H6 H 0.8145 -0.0564 0.5678 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9924(3) -0.0298(2) 0.6069(2) 0.0445(8) Uani 1 1 d . . . . .
H7 H 1.0081 -0.0974 0.5859 0.053 Uiso 1 1 calc R U . . .
C8 C 1.0836(3) 0.0445(2) 0.6477(2) 0.0434(8) Uani 1 1 d . . . . .
H8 H 1.1626 0.0272 0.6541 0.052 Uiso 1 1 calc R U . . .
C9 C 1.0644(3) 0.1444(2) 0.67994(19) 0.0341(7) Uani 1 1 d . . . . .
C10 C 1.1722(3) 0.2217(2) 0.7218(2) 0.0442(8) Uani 1 1 d . . . . .
H10 H 1.1416 0.2877 0.7470 0.053 Uiso 1 1 calc R U . . .
C11 C 1.2633(3) 0.2336(3) 0.6477(3) 0.0637(10) Uani 1 1 d . . . . .
H11A H 1.3314 0.2837 0.6768 0.096 Uiso 1 1 calc R U . . .
H11B H 1.2929 0.1693 0.6207 0.096 Uiso 1 1 calc R U . . .
H11C H 1.2239 0.2555 0.5984 0.096 Uiso 1 1 calc R U . . .
C12 C 1.2356(3) 0.1950(3) 0.8031(3) 0.0691(12) Uani 1 1 d . . . . .
H12A H 1.3044 0.2461 0.8283 0.104 Uiso 1 1 calc R U . . .
H12B H 1.1784 0.1923 0.8523 0.104 Uiso 1 1 calc R U . . .
H12C H 1.2645 0.1296 0.7805 0.104 Uiso 1 1 calc R U . . .
C13 C 0.8106(3) 0.1846(2) 0.8550(2) 0.0485(8) Uani 1 1 d . . . . .
H13A H 0.7891 0.2015 0.9207 0.073 Uiso 1 1 calc R U . . .
H13B H 0.7376 0.1563 0.8150 0.073 Uiso 1 1 calc R U . . .
H13C H 0.8682 0.1353 0.8453 0.073 Uiso 1 1 calc R U . . .
C14 C 1.0077(3) 0.3584(3) 0.9117(2) 0.0505(9) Uani 1 1 d . . . . .
H14A H 0.9774 0.3714 0.9750 0.076 Uiso 1 1 calc R U . . .
H14B H 1.0696 0.3130 0.9059 0.076 Uiso 1 1 calc R U . . .
H14C H 1.0428 0.4216 0.9000 0.076 Uiso 1 1 calc R U . . .
C15 C 0.7670(2) 0.3916(2) 0.83955(18) 0.0299(6) Uani 1 1 d . . . . .
C16 C 0.8022(3) 0.4951(2) 0.8660(2) 0.0329(7) Uani 1 1 d . . . . .
H16 H 0.8856 0.5194 0.8780 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7195(2) 0.5630(2) 0.8751(2) 0.0342(7) Uani 1 1 d . . . . .
H17 H 0.7477 0.6326 0.8935 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5951(2) 0.5323(2) 0.85809(18) 0.0287(6) Uani 1 1 d . . . . .
C19 C 0.5602(3) 0.4291(2) 0.83365(19) 0.0331(7) Uani 1 1 d . . . . .
H19 H 0.4766 0.4047 0.8232 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6429(3) 0.3609(2) 0.8241(2) 0.0347(7) Uani 1 1 d . . . . .
H20 H 0.6146 0.2913 0.8066 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5179(3) 0.7194(2) 0.9885(2) 0.0408(7) Uani 1 1 d . . . . .
H21A H 0.5096 0.6850 1.0385 0.061 Uiso 1 1 calc R U . . .
H21B H 0.6009 0.7526 0.9906 0.061 Uiso 1 1 calc R U . . .
H21C H 0.4614 0.7695 0.9971 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3325(3) 0.5558(2) 0.8785(2) 0.0446(8) Uani 1 1 d . . . . .
H22A H 0.3332 0.5244 0.9305 0.067 Uiso 1 1 calc R U . . .
H22B H 0.2710 0.6018 0.8878 0.067 Uiso 1 1 calc R U . . .
H22C H 0.3138 0.5039 0.8197 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4912(3) 0.7952(2) 0.81297(19) 0.0340(7) Uani 1 1 d . . . . .
C24 C 0.5972(3) 0.8632(2) 0.8403(2) 0.0447(8) Uani 1 1 d . . . . .
C25 C 0.7218(3) 0.8306(3) 0.8381(2) 0.0526(9) Uani 1 1 d . . . . .
H25 H 0.7113 0.7559 0.8255 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7978(4) 0.8734(4) 0.9304(3) 0.0872(15) Uani 1 1 d . . . . .
H26A H 0.8770 0.8490 0.9237 0.131 Uiso 1 1 calc R U . . .
H26B H 0.8086 0.9467 0.9454 0.131 Uiso 1 1 calc R U . . .
H26C H 0.7561 0.8515 0.9808 0.131 Uiso 1 1 calc R U . . .
C27 C 0.7942(3) 0.8576(3) 0.7590(3) 0.0595(10) Uani 1 1 d . . . . .
H27A H 0.8743 0.8354 0.7597 0.089 Uiso 1 1 calc R U . . .
H27B H 0.7515 0.8243 0.6989 0.089 Uiso 1 1 calc R U . . .
H27C H 0.8031 0.9303 0.7679 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5855(4) 0.9658(3) 0.8686(2) 0.0607(10) Uani 1 1 d . . . . .
H28 H 0.6557 1.0128 0.8890 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4745(4) 0.9998(3) 0.8675(3) 0.0695(12) Uani 1 1 d . . . . .
H29 H 0.4690 1.0697 0.8857 0.083 Uiso 1 1 calc R U . . .
C30 C 0.3729(4) 0.9335(3) 0.8403(3) 0.0593(10) Uani 1 1 d . . . . .
H30 H 0.2970 0.9580 0.8398 0.071 Uiso 1 1 calc R U . . .
C31 C 0.3774(3) 0.8306(2) 0.8131(2) 0.0412(8) Uani 1 1 d . . . . .
C32 C 0.2600(3) 0.7622(3) 0.7844(2) 0.0444(8) Uani 1 1 d . . . . .
H32 H 0.2786 0.6917 0.7732 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1669(3) 0.7784(3) 0.8600(3) 0.0698(11) Uani 1 1 d . . . . .
H33A H 0.0928 0.7324 0.8379 0.105 Uiso 1 1 calc R U . . .
H33B H 0.1997 0.7656 0.9168 0.105 Uiso 1 1 calc R U . . .
H33C H 0.1484 0.8477 0.8739 0.105 Uiso 1 1 calc R U . . .
C34 C 0.2052(4) 0.7732(3) 0.6927(3) 0.0720(12) Uani 1 1 d . . . . .
H34A H 0.1294 0.7281 0.6759 0.108 Uiso 1 1 calc R U . . .
H34B H 0.1892 0.8425 0.7007 0.108 Uiso 1 1 calc R U . . .
H34C H 0.2621 0.7560 0.6429 0.108 Uiso 1 1 calc R U . . .
C35 C 0.6117(2) 0.4484(2) 0.62790(19) 0.0302(6) Uani 1 1 d . . . . .
H35 H 0.5317 0.4154 0.6254 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7076(2) 0.3938(2) 0.62467(19) 0.0300(6) Uani 1 1 d . . . . .
H36 H 0.6924 0.3242 0.6206 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8382(3) 0.5336(2) 0.6260(2) 0.0354(7) Uani 1 1 d . . . . .
H37 H 0.9178 0.5650 0.6227 0.042 Uiso 1 1 calc R U . . .
C38 C 0.7431(2) 0.5878(2) 0.6297(2) 0.0349(7) Uani 1 1 d . . . . .
H38 H 0.7580 0.6562 0.6290 0.042 Uiso 1 1 calc R U . . .
Al1 Al 0.96303(7) 0.36524(6) 0.64673(6) 0.0290(2) Uani 1 1 d . . . . .
Al2 Al 0.49365(7) 0.63134(6) 0.66051(6) 0.0294(2) Uani 1 1 d . . . . .
Cl1 Cl 1.01845(7) 0.31438(6) 0.50799(5) 0.0452(2) Uani 1 1 d . . . . .
Cl2 Cl 1.07609(6) 0.49381(6) 0.72541(6) 0.0459(2) Uani 1 1 d . . . . .
Cl3 Cl 0.53592(7) 0.73014(6) 0.57462(5) 0.0424(2) Uani 1 1 d . . . . .
Cl4 Cl 0.34501(6) 0.52115(6) 0.60293(5) 0.0425(2) Uani 1 1 d . . . . .
N1 N 0.91973(19) 0.27138(16) 0.70784(15) 0.0281(5) Uani 1 1 d . . . . .
N2 N 0.4987(2) 0.68791(16) 0.78454(15) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.62830(19) 0.54641(16) 0.63439(14) 0.0271(5) Uani 1 1 d . . . . .
N4 N 0.82122(19) 0.43676(16) 0.62708(15) 0.0284(5) Uani 1 1 d . . . . .
Si1 Si 0.88035(7) 0.29949(6) 0.82488(5) 0.0329(2) Uani 1 1 d . . . . .
Si2 Si 0.48381(7) 0.62677(6) 0.87374(5) 0.02947(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.412(4) . ?
C1 C9 1.413(4) . ?
C1 N1 1.459(3) . ?
C2 C6 1.396(4) . ?
C2 C3 1.516(4) . ?
C3 C4 1.527(4) . ?
C3 C5 1.536(4) . ?
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 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.523(4) . ?
C10 C11 1.531(5) . ?
C10 C12 1.538(4) . ?
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 1.857(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.865(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.397(4) . ?
C15 C16 1.397(4) . ?
C15 Si1 1.880(3) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(4) . ?
C18 Si2 1.887(3) . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 Si2 1.854(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si2 1.864(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.409(4) . ?
C23 C31 1.415(4) . ?
C23 N2 1.456(3) . ?
C24 C28 1.404(5) . ?
C24 C25 1.510(5) . ?
C25 C27 1.532(5) . ?
C25 C26 1.541(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.378(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.511(5) . ?
C32 C33 1.530(5) . ?
C32 C34 1.534(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N3 1.334(3) . ?
C35 C36 1.378(4) . ?
C35 H35 0.9500 . ?
C36 N4 1.331(3) . ?
C36 H36 0.9500 . ?
C37 N4 1.344(3) . ?
C37 C38 1.366(4) . ?
C37 H37 0.9500 . ?
C38 N3 1.350(3) . ?
C38 H38 0.9500 . ?
Al1 N1 1.799(2) . ?
Al1 N4 2.022(2) . ?
Al1 Cl1 2.1203(11) . ?
Al1 Cl2 2.1229(11) . ?
Al2 N2 1.801(2) . ?
Al2 N3 2.000(2) . ?
Al2 Cl3 2.1224(11) . ?
Al2 Cl4 2.1254(11) . ?
N1 Si1 1.751(2) . ?
N2 Si2 1.748(2) . ?

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
C2 C1 C9 120.2(3) . . ?
C2 C1 N1 119.3(2) . . ?
C9 C1 N1 120.4(2) . . ?
C6 C2 C1 118.5(3) . . ?
C6 C2 C3 119.3(3) . . ?
C1 C2 C3 122.1(2) . . ?
C2 C3 C4 110.4(2) . . ?
C2 C3 C5 114.5(3) . . ?
C4 C3 C5 109.2(3) . . ?
C2 C3 H3 107.5 . . ?
C4 C3 H3 107.5 . . ?
C5 C3 H3 107.5 . . ?
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 . . ?
C7 C6 C2 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C6 H6 119.2 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 122.3(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C1 118.2(3) . . ?
C8 C9 C10 118.3(3) . . ?
C1 C9 C10 123.5(3) . . ?
C9 C10 C11 111.4(3) . . ?
C9 C10 C12 111.6(3) . . ?
C11 C10 C12 109.8(3) . . ?
C9 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
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 . . ?
C20 C15 C16 116.0(2) . . ?
C20 C15 Si1 122.1(2) . . ?
C16 C15 Si1 121.9(2) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 115.8(3) . . ?
C19 C18 Si2 123.1(2) . . ?
C17 C18 Si2 121.1(2) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C15 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C31 120.3(3) . . ?
C24 C23 N2 120.0(3) . . ?
C31 C23 N2 119.8(3) . . ?
C28 C24 C23 118.0(3) . . ?
C28 C24 C25 119.1(3) . . ?
C23 C24 C25 122.9(3) . . ?
C24 C25 C27 111.7(3) . . ?
C24 C25 C26 114.1(3) . . ?
C27 C25 C26 108.4(3) . . ?
C24 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C24 C28 H28 119.3 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.7(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C23 118.6(3) . . ?
C30 C31 C32 118.1(3) . . ?
C23 C31 C32 123.3(3) . . ?
C31 C32 C33 112.9(3) . . ?
C31 C32 C34 111.4(3) . . ?
C33 C32 C34 109.8(3) . . ?
C31 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 121.7(3) . . ?
N3 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
N4 C36 C35 121.2(3) . . ?
N4 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
N4 C37 C38 121.3(3) . . ?
N4 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
N3 C38 C37 121.5(3) . . ?
N3 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
N1 Al1 N4 111.04(10) . . ?
N1 Al1 Cl1 116.96(8) . . ?
N4 Al1 Cl1 101.43(7) . . ?
N1 Al1 Cl2 115.23(8) . . ?
N4 Al1 Cl2 96.71(7) . . ?
Cl1 Al1 Cl2 112.54(5) . . ?
N2 Al2 N3 107.53(10) . . ?
N2 Al2 Cl3 116.22(8) . . ?
N3 Al2 Cl3 101.29(7) . . ?
N2 Al2 Cl4 117.47(9) . . ?
N3 Al2 Cl4 99.59(7) . . ?
Cl3 Al2 Cl4 111.77(5) . . ?
C1 N1 Si1 114.45(17) . . ?
C1 N1 Al1 120.21(18) . . ?
Si1 N1 Al1 123.47(13) . . ?
C23 N2 Si2 115.49(17) . . ?
C23 N2 Al2 116.03(17) . . ?
Si2 N2 Al2 127.38(13) . . ?
C35 N3 C38 116.6(2) . . ?
C35 N3 Al2 122.31(18) . . ?
C38 N3 Al2 120.88(19) . . ?
C36 N4 C37 117.3(2) . . ?
C36 N4 Al1 121.68(18) . . ?
C37 N4 Al1 120.66(18) . . ?
N1 Si1 C13 110.43(13) . . ?
N1 Si1 C14 115.14(14) . . ?
C13 Si1 C14 107.73(16) . . ?
N1 Si1 C15 107.50(11) . . ?
C13 Si1 C15 109.12(14) . . ?
C14 Si1 C15 106.75(14) . . ?
N2 Si2 C21 109.52(13) . . ?
N2 Si2 C22 115.57(13) . . ?
C21 Si2 C22 107.69(15) . . ?
N2 Si2 C18 109.20(11) . . ?
C21 Si2 C18 108.65(13) . . ?
C22 Si2 C18 105.99(14) . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.107

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2390401'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 Al2 Cl4 N2 Si2'
_chemical_formula_sum            'C40 H60 Al2 Cl4 N2 Si2'
_chemical_formula_weight         820.84

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.694(3)
_cell_length_b                   11.3202(16)
_cell_length_c                   21.709(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.315(4)
_cell_angle_gamma                90
_cell_volume                     4592.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.313
_cell_measurement_theta_max      24.687

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.377
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45645
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8110
_reflns_number_gt                5933
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+3.8624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8110
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.41265(14) 0.0377(2) 0.56711(13) 0.0335(6) Uani 1 1 d . . . . .
H1 H 0.4322 -0.0354 0.5809 0.040 Uiso 1 1 calc R U . . .
C2 C 0.34107(15) 0.0430(3) 0.54908(14) 0.0371(7) Uani 1 1 d . . . . .
H2 H 0.3128 -0.0267 0.5504 0.045 Uiso 1 1 calc R U . . .
C3 C 0.35434(14) 0.2381(3) 0.52499(12) 0.0331(6) Uani 1 1 d . . . . .
H3 H 0.3353 0.3100 0.5091 0.040 Uiso 1 1 calc R U . . .
C4 C 0.42555(14) 0.2326(2) 0.54247(12) 0.0313(6) Uani 1 1 d . . . . .
H4 H 0.4547 0.3006 0.5382 0.038 Uiso 1 1 calc R U . . .
C5 C 0.16565(13) 0.2271(2) 0.59124(12) 0.0281(6) Uani 1 1 d . . . . .
C6 C 0.09521(14) 0.2826(2) 0.57218(13) 0.0313(6) Uani 1 1 d . . . . .
C7 C 0.02297(14) 0.2242(3) 0.55688(14) 0.0372(7) Uani 1 1 d . . . . .
C8 C 0.01738(18) 0.0989(3) 0.58075(18) 0.0592(10) Uani 1 1 d . . . . .
H8A H 0.0566 0.0514 0.5647 0.089 Uiso 1 1 calc R U . . .
H8B H -0.0285 0.0647 0.5672 0.089 Uiso 1 1 calc R U . . .
H8C H 0.0204 0.0994 0.6259 0.089 Uiso 1 1 calc R U . . .
C9 C 0.01210(19) 0.2219(4) 0.48651(16) 0.0627(10) Uani 1 1 d . . . . .
H9A H 0.0144 0.3027 0.4704 0.094 Uiso 1 1 calc R U . . .
H9B H -0.0347 0.1876 0.4761 0.094 Uiso 1 1 calc R U . . .
H9C H 0.0498 0.1741 0.4682 0.094 Uiso 1 1 calc R U . . .
C10 C -0.03700(17) 0.2956(3) 0.5841(2) 0.0672(11) Uani 1 1 d . . . . .
H10A H -0.0353 0.3766 0.5684 0.101 Uiso 1 1 calc R U . . .
H10B H -0.0314 0.2966 0.6291 0.101 Uiso 1 1 calc R U . . .
H10C H -0.0831 0.2597 0.5725 0.101 Uiso 1 1 calc R U . . .
C11 C 0.10664(14) 0.4008(3) 0.56547(13) 0.0360(7) Uani 1 1 d . . . . .
H11 H 0.0707 0.4556 0.5530 0.043 Uiso 1 1 calc R U . . .
C12 C 0.17913(14) 0.4324(2) 0.57950(13) 0.0315(6) Uani 1 1 d . . . . .
C13 C 0.20982(15) 0.5563(2) 0.57584(15) 0.0401(7) Uani 1 1 d . . . . .
C14 C 0.2111(2) 0.5941(4) 0.50810(18) 0.0743(12) Uani 1 1 d . . . . .
H14A H 0.2408 0.5390 0.4851 0.111 Uiso 1 1 calc R U . . .
H14B H 0.2311 0.6739 0.5052 0.111 Uiso 1 1 calc R U . . .
H14C H 0.1622 0.5937 0.4907 0.111 Uiso 1 1 calc R U . . .
C15 C 0.1626(2) 0.6415(3) 0.6105(2) 0.0789(13) Uani 1 1 d . . . . .
H15A H 0.1824 0.7215 0.6078 0.118 Uiso 1 1 calc R U . . .
H15B H 0.1609 0.6177 0.6539 0.118 Uiso 1 1 calc R U . . .
H15C H 0.1142 0.6404 0.5923 0.118 Uiso 1 1 calc R U . . .
C16 C 0.2852(2) 0.5609(3) 0.6020(2) 0.0791(14) Uani 1 1 d . . . . .
H16A H 0.3158 0.5080 0.5784 0.119 Uiso 1 1 calc R U . . .
H16B H 0.2855 0.5359 0.6452 0.119 Uiso 1 1 calc R U . . .
H16C H 0.3035 0.6419 0.5993 0.119 Uiso 1 1 calc R U . . .
C17 C 0.21412(14) 0.3310(2) 0.59557(12) 0.0278(6) Uani 1 1 d . . . . .
H17 H 0.2631 0.3272 0.6079 0.033 Uiso 1 1 calc R U . . .
C18 C 0.12828(17) 0.2322(3) 0.72578(15) 0.0546(9) Uani 1 1 d . . . . .
H18A H 0.1421 0.3154 0.7222 0.082 Uiso 1 1 calc R U . . .
H18B H 0.1415 0.2031 0.7670 0.082 Uiso 1 1 calc R U . . .
H18C H 0.0765 0.2246 0.7191 0.082 Uiso 1 1 calc R U . . .
C19 C 0.14618(19) -0.0136(3) 0.6683(2) 0.0669(12) Uani 1 1 d . . . . .
H19A H 0.1613 -0.0533 0.6307 0.100 Uiso 1 1 calc R U . . .
H19B H 0.0939 -0.0172 0.6708 0.100 Uiso 1 1 calc R U . . .
H19C H 0.1679 -0.0531 0.7043 0.100 Uiso 1 1 calc R U . . .
C20 C 0.27382(14) 0.1387(2) 0.69132(12) 0.0311(6) Uani 1 1 d . . . . .
C21 C 0.30930(14) 0.2405(2) 0.71301(12) 0.0321(6) Uani 1 1 d . . . . .
H21 H 0.2831 0.3120 0.7165 0.038 Uiso 1 1 calc R U . . .
C22 C 0.38090(14) 0.2398(2) 0.72929(13) 0.0329(6) Uani 1 1 d . . . . .
H22 H 0.4026 0.3109 0.7435 0.039 Uiso 1 1 calc R U . . .
C23 C 0.42298(14) 0.1373(2) 0.72560(12) 0.0317(6) Uani 1 1 d . . . . .
C24 C 0.38695(15) 0.0349(3) 0.70780(14) 0.0369(7) Uani 1 1 d . . . . .
H24 H 0.4125 -0.0376 0.7070 0.044 Uiso 1 1 calc R U . . .
C25 C 0.31474(14) 0.0353(2) 0.69114(13) 0.0358(7) Uani 1 1 d . . . . .
H25 H 0.2925 -0.0369 0.6793 0.043 Uiso 1 1 calc R U . . .
C26 C 0.54877(17) -0.0106(3) 0.76712(17) 0.0576(10) Uani 1 1 d . . . . .
H26A H 0.5492 -0.0599 0.7300 0.086 Uiso 1 1 calc R U . . .
H26B H 0.5144 -0.0429 0.7961 0.086 Uiso 1 1 calc R U . . .
H26C H 0.5966 -0.0098 0.7865 0.086 Uiso 1 1 calc R U . . .
C27 C 0.53470(17) 0.2465(4) 0.81181(15) 0.0558(10) Uani 1 1 d . . . . .
H27A H 0.5388 0.3276 0.7964 0.084 Uiso 1 1 calc R U . . .
H27B H 0.5784 0.2255 0.8351 0.084 Uiso 1 1 calc R U . . .
H27C H 0.4935 0.2409 0.8388 0.084 Uiso 1 1 calc R U . . .
C28 C 0.56845(13) 0.2094(2) 0.67646(12) 0.0288(6) Uani 1 1 d . . . . .
C29 C 0.52671(14) 0.3181(2) 0.66030(12) 0.0287(6) Uani 1 1 d . . . . .
H29 H 0.4765 0.3198 0.6527 0.034 Uiso 1 1 calc R U . . .
C30 C 0.57018(14) 0.4143(2) 0.65791(13) 0.0335(6) Uani 1 1 d . . . . .
C31 C 0.54949(16) 0.5413(3) 0.64563(16) 0.0435(8) Uani 1 1 d . . . . .
C32 C 0.4714(2) 0.5513(3) 0.6254(2) 0.0757(13) Uani 1 1 d . . . . .
H32A H 0.4636 0.5078 0.5868 0.114 Uiso 1 1 calc R U . . .
H32B H 0.4591 0.6346 0.6191 0.114 Uiso 1 1 calc R U . . .
H32C H 0.4412 0.5178 0.6573 0.114 Uiso 1 1 calc R U . . .
C33 C 0.5599(2) 0.6120(3) 0.7050(2) 0.0694(11) Uani 1 1 d . . . . .
H33A H 0.6102 0.6078 0.7187 0.104 Uiso 1 1 calc R U . . .
H33B H 0.5296 0.5789 0.7370 0.104 Uiso 1 1 calc R U . . .
H33C H 0.5467 0.6946 0.6976 0.104 Uiso 1 1 calc R U . . .
C34 C 0.5978(2) 0.5926(3) 0.5969(2) 0.0828(13) Uani 1 1 d . . . . .
H34A H 0.5931 0.5457 0.5591 0.124 Uiso 1 1 calc R U . . .
H34B H 0.6476 0.5906 0.6120 0.124 Uiso 1 1 calc R U . . .
H34C H 0.5838 0.6744 0.5883 0.124 Uiso 1 1 calc R U . . .
C35 C 0.64152(15) 0.3742(3) 0.67186(14) 0.0384(7) Uani 1 1 d . . . . .
H35 H 0.6824 0.4240 0.6729 0.046 Uiso 1 1 calc R U . . .
C36 C 0.64351(14) 0.2561(3) 0.68337(13) 0.0329(6) Uani 1 1 d . . . . .
C37 C 0.71210(14) 0.1890(3) 0.70052(14) 0.0408(7) Uani 1 1 d . . . . .
C38 C 0.72110(18) 0.1854(4) 0.77069(16) 0.0677(11) Uani 1 1 d . . . . .
H38A H 0.7654 0.1437 0.7819 0.102 Uiso 1 1 calc R U . . .
H38B H 0.6803 0.1441 0.7883 0.102 Uiso 1 1 calc R U . . .
H38C H 0.7233 0.2663 0.7868 0.102 Uiso 1 1 calc R U . . .
C39 C 0.77695(17) 0.2512(4) 0.6742(2) 0.0731(12) Uani 1 1 d . . . . .
H39A H 0.7701 0.2605 0.6295 0.110 Uiso 1 1 calc R U . . .
H39B H 0.8200 0.2040 0.6827 0.110 Uiso 1 1 calc R U . . .
H39C H 0.7825 0.3291 0.6933 0.110 Uiso 1 1 calc R U . . .
C40 C 0.71169(19) 0.0633(3) 0.6756(2) 0.0664(11) Uani 1 1 d . . . . .
H40A H 0.7115 0.0653 0.6305 0.100 Uiso 1 1 calc R U . . .
H40B H 0.6688 0.0221 0.6894 0.100 Uiso 1 1 calc R U . . .
H40C H 0.7545 0.0215 0.6909 0.100 Uiso 1 1 calc R U . . .
Al1 Al 0.55795(4) 0.12952(7) 0.59630(4) 0.0306(2) Uani 1 1 d . . . . .
Al2 Al 0.20452(4) 0.15891(8) 0.51485(4) 0.0385(2) Uani 1 1 d . . . . .
Cl1 Cl 0.57186(4) -0.05891(6) 0.59120(4) 0.0446(2) Uani 1 1 d . . . . .
Cl2 Cl 0.60625(4) 0.21616(7) 0.52071(3) 0.04157(19) Uani 1 1 d . . . . .
Cl3 Cl 0.18068(5) -0.02103(9) 0.49396(5) 0.0706(3) Uani 1 1 d . . . . .
Cl4 Cl 0.20382(5) 0.26682(10) 0.43550(4) 0.0641(3) Uani 1 1 d . . . . .
N1 N 0.45464(11) 0.13246(19) 0.56553(10) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.31132(12) 0.1434(2) 0.53008(10) 0.0334(5) Uani 1 1 d . . . . .
Si1 Si 0.17539(4) 0.14368(7) 0.66686(4) 0.0339(2) Uani 1 1 d . . . . .
Si2 Si 0.52222(4) 0.14329(7) 0.74564(4) 0.0352(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.330(3) . ?
C1 C2 1.387(4) . ?
C1 H1 0.9500 . ?
C2 N2 1.327(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.346(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.348(3) . ?
C4 H4 0.9500 . ?
C5 C17 1.486(4) . ?
C5 C6 1.508(3) . ?
C5 Si1 1.899(3) . ?
C5 Al2 1.982(3) . ?
C6 C11 1.363(4) . ?
C6 C7 1.533(4) . ?
C7 C10 1.514(4) . ?
C7 C8 1.514(4) . ?
C7 C9 1.537(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.428(4) . ?
C11 H11 0.9500 . ?
C12 C17 1.363(4) . ?
C12 C13 1.518(4) . ?
C13 C16 1.508(4) . ?
C13 C15 1.519(5) . ?
C13 C14 1.532(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 Si1 1.862(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si1 1.863(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.398(4) . ?
C20 C21 1.406(4) . ?
C20 Si1 1.904(3) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 Si2 1.897(3) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 Si2 1.867(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si2 1.863(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.495(4) . ?
C28 C36 1.504(4) . ?
C28 Si2 1.903(3) . ?
C28 Al1 1.967(3) . ?
C29 C30 1.360(4) . ?
C29 H29 0.9500 . ?
C30 C35 1.435(4) . ?
C30 C31 1.511(4) . ?
C31 C32 1.519(4) . ?
C31 C34 1.521(5) . ?
C31 C33 1.526(5) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.361(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.529(4) . ?
C37 C40 1.522(5) . ?
C37 C39 1.525(5) . ?
C37 C38 1.529(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Al1 N1 2.029(2) . ?
Al1 Cl2 2.1304(11) . ?
Al1 Cl1 2.1520(11) . ?
Al2 N2 2.024(2) . ?
Al2 Cl4 2.1116(13) . ?
Al2 Cl3 2.1317(13) . ?

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 C1 C2 121.6(3) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
N2 C2 C1 121.3(3) . . ?
N2 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
N2 C3 C4 121.1(3) . . ?
N2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N1 C4 C3 121.3(3) . . ?
N1 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C17 C5 C6 102.4(2) . . ?
C17 C5 Si1 107.01(17) . . ?
C6 C5 Si1 120.66(19) . . ?
C17 C5 Al2 97.27(17) . . ?
C6 C5 Al2 105.49(18) . . ?
Si1 C5 Al2 119.98(14) . . ?
C11 C6 C5 107.4(2) . . ?
C11 C6 C7 122.7(2) . . ?
C5 C6 C7 129.7(2) . . ?
C10 C7 C8 108.0(3) . . ?
C10 C7 C6 110.0(2) . . ?
C8 C7 C6 113.4(2) . . ?
C10 C7 C9 108.4(3) . . ?
C8 C7 C9 108.4(3) . . ?
C6 C7 C9 108.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 112.0(2) . . ?
C6 C11 H11 124.0 . . ?
C12 C11 H11 124.0 . . ?
C17 C12 C11 106.9(2) . . ?
C17 C12 C13 127.7(2) . . ?
C11 C12 C13 125.4(2) . . ?
C16 C13 C12 111.3(2) . . ?
C16 C13 C15 109.9(3) . . ?
C12 C13 C15 109.7(3) . . ?
C16 C13 C14 108.4(3) . . ?
C12 C13 C14 108.8(3) . . ?
C15 C13 C14 108.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 C5 111.2(2) . . ?
C12 C17 H17 124.4 . . ?
C5 C17 H17 124.4 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 115.7(2) . . ?
C25 C20 Si1 123.3(2) . . ?
C21 C20 Si1 121.0(2) . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 122.2(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 115.8(2) . . ?
C24 C23 Si2 123.9(2) . . ?
C22 C23 Si2 120.2(2) . . ?
C25 C24 C23 122.1(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C20 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C36 102.4(2) . . ?
C29 C28 Si2 105.36(18) . . ?
C36 C28 Si2 119.93(19) . . ?
C29 C28 Al1 97.46(17) . . ?
C36 C28 Al1 108.89(18) . . ?
Si2 C28 Al1 118.66(14) . . ?
C30 C29 C28 111.0(2) . . ?
C30 C29 H29 124.5 . . ?
C28 C29 H29 124.5 . . ?
C29 C30 C35 107.0(2) . . ?
C29 C30 C31 128.1(2) . . ?
C35 C30 C31 124.8(2) . . ?
C30 C31 C32 111.2(2) . . ?
C30 C31 C34 109.4(3) . . ?
C32 C31 C34 110.7(3) . . ?
C30 C31 C33 108.8(3) . . ?
C32 C31 C33 108.0(3) . . ?
C34 C31 C33 108.7(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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C30 111.8(2) . . ?
C36 C35 H35 124.1 . . ?
C30 C35 H35 124.1 . . ?
C35 C36 C28 107.8(2) . . ?
C35 C36 C37 123.5(3) . . ?
C28 C36 C37 128.7(3) . . ?
C40 C37 C39 107.2(3) . . ?
C40 C37 C36 112.4(2) . . ?
C39 C37 C36 110.4(3) . . ?
C40 C37 C38 109.2(3) . . ?
C39 C37 C38 108.4(3) . . ?
C36 C37 C38 109.1(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 Al1 N1 111.02(10) . . ?
C28 Al1 Cl2 115.75(9) . . ?
N1 Al1 Cl2 98.97(7) . . ?
C28 Al1 Cl1 119.44(9) . . ?
N1 Al1 Cl1 96.57(7) . . ?
Cl2 Al1 Cl1 111.27(5) . . ?
C5 Al2 N2 106.04(10) . . ?
C5 Al2 Cl4 117.49(9) . . ?
N2 Al2 Cl4 99.85(8) . . ?
C5 Al2 Cl3 118.13(9) . . ?
N2 Al2 Cl3 98.77(8) . . ?
Cl4 Al2 Cl3 112.45(6) . . ?
C1 N1 C4 117.0(2) . . ?
C1 N1 Al1 122.41(19) . . ?
C4 N1 Al1 120.58(18) . . ?
C2 N2 C3 117.4(2) . . ?
C2 N2 Al2 121.99(19) . . ?
C3 N2 Al2 120.42(19) . . ?
C18 Si1 C19 111.04(19) . . ?
C18 Si1 C5 106.78(14) . . ?
C19 Si1 C5 117.90(15) . . ?
C18 Si1 C20 107.08(14) . . ?
C19 Si1 C20 104.40(14) . . ?
C5 Si1 C20 109.18(11) . . ?
C27 Si2 C26 111.41(17) . . ?
C27 Si2 C23 107.70(14) . . ?
C26 Si2 C23 106.07(14) . . ?
C27 Si2 C28 108.11(15) . . ?
C26 Si2 C28 116.15(14) . . ?
C23 Si2 C28 107.01(11) . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.056

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2390402'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C95 H124 Al4 Cl8 N8 Si4'
_chemical_formula_sum            'C95 H124 Al4 Cl8 N8 Si4'
_chemical_formula_weight         1881.89

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.184(2)
_cell_length_b                   10.2631(12)
_cell_length_c                   27.735(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.243(3)
_cell_angle_gamma                90
_cell_volume                     5161.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9561
_cell_measurement_theta_min      2.281
_cell_measurement_theta_max      23.243

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.345
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9006
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70763
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_full        25.112
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9167
_reflns_number_gt                5425
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+6.5018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9167
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4090(2) 0.7727(4) 0.13857(14) 0.0386(10) Uani 1 1 d . . . . .
C2 C 0.3853(2) 0.7933(4) 0.08956(14) 0.0418(10) Uani 1 1 d . . . . .
C3 C 0.3613(2) 0.6828(4) 0.05604(14) 0.0470(11) Uani 1 1 d . . . . .
H3 H 0.3668 0.5997 0.0748 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2807(3) 0.6965(5) 0.03771(17) 0.0648(14) Uani 1 1 d . . . . .
H4A H 0.2745 0.7745 0.0174 0.097 Uiso 1 1 calc R U . . .
H4B H 0.2502 0.7042 0.0653 0.097 Uiso 1 1 calc R U . . .
H4C H 0.2654 0.6194 0.0186 0.097 Uiso 1 1 calc R U . . .
C5 C 0.4103(3) 0.6732(5) 0.01303(16) 0.0696(15) Uani 1 1 d . . . . .
H5A H 0.3954 0.5973 -0.0068 0.104 Uiso 1 1 calc R U . . .
H5B H 0.4620 0.6639 0.0252 0.104 Uiso 1 1 calc R U . . .
H5C H 0.4045 0.7524 -0.0066 0.104 Uiso 1 1 calc R U . . .
C6 C 0.3842(3) 0.9194(4) 0.07151(16) 0.0544(12) Uani 1 1 d . . . . .
H6 H 0.3673 0.9338 0.0387 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4068(3) 1.0239(5) 0.09976(19) 0.0624(14) Uani 1 1 d . . . . .
H7 H 0.4053 1.1096 0.0867 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4314(3) 1.0031(5) 0.14690(19) 0.0620(14) Uani 1 1 d . . . . .
H8 H 0.4469 1.0756 0.1664 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4345(2) 0.8794(4) 0.16713(15) 0.0459(11) Uani 1 1 d . . . . .
C10 C 0.4650(3) 0.8625(5) 0.21886(16) 0.0579(13) Uani 1 1 d . . . . .
H10 H 0.4683 0.7669 0.2256 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4143(3) 0.9222(6) 0.25438(18) 0.0795(17) Uani 1 1 d . . . . .
H11A H 0.4118 1.0167 0.2496 0.119 Uiso 1 1 calc R U . . .
H11B H 0.4336 0.9032 0.2876 0.119 Uiso 1 1 calc R U . . .
H11C H 0.3648 0.8849 0.2488 0.119 Uiso 1 1 calc R U . . .
C12 C 0.5421(3) 0.9187(6) 0.2273(2) 0.0879(19) Uani 1 1 d . . . . .
H12A H 0.5736 0.8833 0.2032 0.132 Uiso 1 1 calc R U . . .
H12B H 0.5627 0.8954 0.2598 0.132 Uiso 1 1 calc R U . . .
H12C H 0.5399 1.0138 0.2242 0.132 Uiso 1 1 calc R U . . .
C13 C 0.5546(2) 0.6368(5) 0.12148(15) 0.0603(13) Uani 1 1 d . . . . .
H13A H 0.5993 0.5839 0.1203 0.090 Uiso 1 1 calc R U . . .
H13B H 0.5658 0.7152 0.1408 0.090 Uiso 1 1 calc R U . . .
H13C H 0.5369 0.6620 0.0886 0.090 Uiso 1 1 calc R U . . .
C14 C 0.4597(3) 0.3975(4) 0.10982(16) 0.0611(14) Uani 1 1 d . . . . .
H14A H 0.4445 0.4271 0.0770 0.092 Uiso 1 1 calc R U . . .
H14B H 0.4193 0.3485 0.1228 0.092 Uiso 1 1 calc R U . . .
H14C H 0.5031 0.3412 0.1090 0.092 Uiso 1 1 calc R U . . .
C15 C 0.5264(2) 0.4727(4) 0.20717(13) 0.0380(10) Uani 1 1 d . . . . .
C16 C 0.5864(2) 0.5348(4) 0.23139(15) 0.0495(12) Uani 1 1 d . . . . .
H16 H 0.6018 0.6169 0.2200 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6245(2) 0.4799(4) 0.27178(15) 0.0501(12) Uani 1 1 d . . . . .
H17 H 0.6659 0.5249 0.2865 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6044(2) 0.3630(4) 0.29128(13) 0.0372(10) Uani 1 1 d . . . . .
C19 C 0.5421(3) 0.3039(4) 0.26863(15) 0.0517(12) Uani 1 1 d . . . . .
H19 H 0.5244 0.2253 0.2817 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5050(2) 0.3563(4) 0.22763(15) 0.0503(12) Uani 1 1 d . . . . .
H20 H 0.4636 0.3110 0.2130 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6199(3) 0.1220(4) 0.35232(15) 0.0577(13) Uani 1 1 d . . . . .
H21A H 0.6189 0.0667 0.3235 0.087 Uiso 1 1 calc R U . . .
H21B H 0.5694 0.1383 0.3608 0.087 Uiso 1 1 calc R U . . .
H21C H 0.6476 0.0779 0.3793 0.087 Uiso 1 1 calc R U . . .
C22 C 0.7543(2) 0.2473(5) 0.31376(15) 0.0557(13) Uani 1 1 d . . . . .
H22A H 0.7472 0.1807 0.2885 0.084 Uiso 1 1 calc R U . . .
H22B H 0.7903 0.2162 0.3392 0.084 Uiso 1 1 calc R U . . .
H22C H 0.7725 0.3276 0.2997 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7553(2) 0.3990(4) 0.41197(13) 0.0366(10) Uani 1 1 d . . . . .
C24 C 0.7981(2) 0.5076(4) 0.39927(13) 0.0398(10) Uani 1 1 d . . . . .
C25 C 0.7690(2) 0.6140(4) 0.36500(14) 0.0453(11) Uani 1 1 d . . . . .
H25 H 0.7162 0.5941 0.3551 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8110(3) 0.6199(5) 0.31921(16) 0.0693(15) Uani 1 1 d . . . . .
H26A H 0.8077 0.5354 0.3028 0.104 Uiso 1 1 calc R U . . .
H26B H 0.8628 0.6409 0.3280 0.104 Uiso 1 1 calc R U . . .
H26C H 0.7893 0.6874 0.2976 0.104 Uiso 1 1 calc R U . . .
C27 C 0.7721(3) 0.7467(4) 0.38903(17) 0.0613(13) Uani 1 1 d . . . . .
H27A H 0.8237 0.7732 0.3954 0.092 Uiso 1 1 calc R U . . .
H27B H 0.7485 0.7422 0.4196 0.092 Uiso 1 1 calc R U . . .
H27C H 0.7463 0.8104 0.3676 0.092 Uiso 1 1 calc R U . . .
C28 C 0.8705(2) 0.5177(5) 0.41920(15) 0.0491(11) Uani 1 1 d . . . . .
H28 H 0.8998 0.5888 0.4100 0.059 Uiso 1 1 calc R U . . .
C29 C 0.9008(3) 0.4284(5) 0.45155(16) 0.0546(12) Uani 1 1 d . . . . .
H29 H 0.9506 0.4367 0.4640 0.065 Uiso 1 1 calc R U . . .
C30 C 0.8587(2) 0.3277(5) 0.46568(15) 0.0502(12) Uani 1 1 d . . . . .
H30 H 0.8794 0.2681 0.4892 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7859(2) 0.3091(4) 0.44668(13) 0.0388(10) Uani 1 1 d . . . . .
C32 C 0.7435(2) 0.1922(4) 0.46281(13) 0.0432(11) Uani 1 1 d . . . . .
H32 H 0.6902 0.2057 0.4526 0.052 Uiso 1 1 calc R U . . .
C33 C 0.7509(3) 0.1745(5) 0.51784(14) 0.0594(13) Uani 1 1 d . . . . .
H33A H 0.7166 0.1068 0.5271 0.089 Uiso 1 1 calc R U . . .
H33B H 0.7393 0.2568 0.5335 0.089 Uiso 1 1 calc R U . . .
H33C H 0.8015 0.1486 0.5281 0.089 Uiso 1 1 calc R U . . .
C34 C 0.7692(3) 0.0678(4) 0.43866(15) 0.0586(13) Uani 1 1 d . . . . .
H34A H 0.7664 0.0800 0.4035 0.088 Uiso 1 1 calc R U . . .
H34B H 0.7374 -0.0050 0.4466 0.088 Uiso 1 1 calc R U . . .
H34C H 0.8202 0.0487 0.4504 0.088 Uiso 1 1 calc R U . . .
C35 C 0.3279(2) 0.4924(4) 0.48529(15) 0.0500(12) Uani 1 1 d . . . . .
H35 H 0.3006 0.4322 0.5029 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3147(2) 0.4971(4) 0.43580(14) 0.0469(11) Uani 1 1 d . . . . .
H36 H 0.2785 0.4422 0.4199 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3550(2) 0.5830(4) 0.40944(14) 0.0385(10) Uani 1 1 d . . . . .
C38 C 0.4053(2) 0.6626(4) 0.43497(14) 0.0429(10) Uani 1 1 d . . . . .
H38 H 0.4335 0.7235 0.4183 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4147(2) 0.6539(4) 0.48429(14) 0.0430(10) Uani 1 1 d . . . . .
H39 H 0.4491 0.7105 0.5011 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3465(2) 0.5855(4) 0.35601(14) 0.0385(10) Uani 1 1 d . . . . .
C41 C 0.4078(2) 0.5932(5) 0.32978(14) 0.0482(12) Uani 1 1 d . . . . .
H41 H 0.4556 0.5983 0.3460 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3996(2) 0.5937(5) 0.28046(14) 0.0504(12) Uani 1 1 d . . . . .
H42 H 0.4427 0.5957 0.2631 0.061 Uiso 1 1 calc R U . . .
C43 C 0.2734(2) 0.5843(5) 0.28093(15) 0.0525(12) Uani 1 1 d . . . . .
H43 H 0.2261 0.5824 0.2640 0.063 Uiso 1 1 calc R U . . .
C44 C 0.2782(2) 0.5798(4) 0.33063(14) 0.0476(11) Uani 1 1 d . . . . .
H44 H 0.2347 0.5728 0.3475 0.057 Uiso 1 1 calc R U . . .
C45 C 0.5655(4) 0.9389(6) 0.4988(3) 0.0887(19) Uani 1 1 d . . . . .
H45 H 0.6115 0.8956 0.4974 0.106 Uiso 1 1 calc R U . . .
C46 C 0.5240(4) 0.9630(6) 0.4573(3) 0.0823(17) Uani 1 1 d . . . . .
H46 H 0.5417 0.9363 0.4275 0.099 Uiso 1 1 calc R U . . .
C47 C 0.4572(4) 1.0245(6) 0.4568(3) 0.0888(19) Uani 1 1 d . . . . .
Al1 Al 0.32320(7) 0.59543(13) 0.18455(4) 0.0443(3) Uani 1 1 d . . . . .
Al2 Al 0.60562(7) 0.45058(12) 0.42002(4) 0.0392(3) Uani 1 1 d . . . . .
Cl1 Cl 0.28800(9) 0.40245(14) 0.16922(5) 0.0835(5) Uani 1 1 d . . . . .
Cl2 Cl 0.23523(7) 0.73092(15) 0.17163(5) 0.0735(4) Uani 1 1 d . . . . .
Cl3 Cl 0.50255(6) 0.35663(12) 0.40398(4) 0.0533(3) Uani 1 1 d . . . . .
Cl4 Cl 0.59243(7) 0.65585(11) 0.41269(4) 0.0568(3) Uani 1 1 d . . . . .
N1 N 0.40825(17) 0.6417(3) 0.15906(10) 0.0361(8) Uani 1 1 d . . . . .
N2 N 0.68082(16) 0.3796(3) 0.39046(10) 0.0333(8) Uani 1 1 d . . . . .
N3 N 0.37728(18) 0.5686(3) 0.50988(11) 0.0404(8) Uani 1 1 d . . . . .
N4 N 0.33360(19) 0.5913(3) 0.25543(11) 0.0433(9) Uani 1 1 d . . . . .
Si1 Si 0.48283(7) 0.54127(12) 0.14912(4) 0.0410(3) Uani 1 1 d . . . . .
Si2 Si 0.66542(7) 0.27989(12) 0.33981(4) 0.0407(3) Uani 1 1 d . . . . .
C48 C 0.4118(8) 1.0433(12) 0.4076(5) 0.116(5) Uani 0.5 1 d . . P . .
H48A H 0.4441 1.0320 0.3812 0.173 Uiso 0.5 1 calc R U P . .
H48B H 0.3905 1.1310 0.4061 0.173 Uiso 0.5 1 calc R U P . .
H48C H 0.3721 0.9786 0.4045 0.173 Uiso 0.5 1 calc R U P . .
H47 H 0.4259 1.0411 0.4244 0.139 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.410(5) . ?
C1 C2 1.411(5) . ?
C1 N1 1.460(5) . ?
C2 C6 1.387(6) . ?
C2 C3 1.510(6) . ?
C3 C4 1.523(6) . ?
C3 C5 1.543(6) . ?
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 1.373(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.510(6) . ?
C10 C12 1.518(6) . ?
C10 C11 1.527(7) . ?
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 1.844(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.864(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.390(6) . ?
C15 C16 1.393(5) . ?
C15 Si1 1.878(4) . ?
C16 C17 1.392(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(5) . ?
C18 Si2 1.883(4) . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 Si2 1.864(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si2 1.849(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C31 1.417(5) . ?
C23 C24 1.418(6) . ?
C23 N2 1.453(5) . ?
C24 C28 1.394(6) . ?
C24 C25 1.517(6) . ?
C25 C27 1.515(6) . ?
C25 C26 1.531(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.402(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.511(6) . ?
C32 C34 1.531(6) . ?
C32 C33 1.533(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N3 1.339(5) . ?
C35 C36 1.376(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(5) . ?
C37 C40 1.479(5) . ?
C38 C39 1.369(5) . ?
C38 H38 0.9500 . ?
C39 N3 1.343(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(5) . ?
C40 C44 1.382(6) . ?
C41 C42 1.365(5) . ?
C41 H41 0.9500 . ?
C42 N4 1.342(5) . ?
C42 H42 0.9500 . ?
C43 N4 1.348(5) . ?
C43 C44 1.376(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.352(8) . ?
C45 C47 1.379(9) 3_676 ?
C45 H45 0.9500 . ?
C46 C47 1.368(8) . ?
C46 H46 0.9500 . ?
C47 C45 1.379(9) 3_676 ?
C47 C48 1.554(13) . ?
C47 H47 1.0413 . ?
Al1 N1 1.811(3) . ?
Al1 N4 1.961(3) . ?
Al1 Cl1 2.1150(18) . ?
Al1 Cl2 2.1297(19) . ?
Al2 N2 1.799(3) . ?
Al2 N3 1.956(3) 3_666 ?
Al2 Cl3 2.1253(17) . ?
Al2 Cl4 2.1283(17) . ?
N1 Si1 1.742(3) . ?
N2 Si2 1.744(3) . ?
N3 Al2 1.956(3) 3_666 ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 H47 0.5163 . ?

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 119.3(4) . . ?
C9 C1 N1 120.6(3) . . ?
C2 C1 N1 120.1(3) . . ?
C6 C2 C1 118.8(4) . . ?
C6 C2 C3 118.9(4) . . ?
C1 C2 C3 122.3(4) . . ?
C2 C3 C4 111.3(4) . . ?
C2 C3 C5 111.6(4) . . ?
C4 C3 C5 110.1(4) . . ?
C2 C3 H3 107.9 . . ?
C4 C3 H3 107.9 . . ?
C5 C3 H3 107.9 . . ?
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 . . ?
C7 C6 C2 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
C2 C6 H6 119.1 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 122.0(4) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C1 118.8(4) . . ?
C8 C9 C10 119.4(4) . . ?
C1 C9 C10 121.8(4) . . ?
C9 C10 C12 111.9(4) . . ?
C9 C10 C11 111.7(4) . . ?
C12 C10 C11 110.1(4) . . ?
C9 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
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 . . ?
C20 C15 C16 115.4(4) . . ?
C20 C15 Si1 124.0(3) . . ?
C16 C15 Si1 120.5(3) . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C16 122.6(4) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 115.6(4) . . ?
C17 C18 Si2 121.1(3) . . ?
C19 C18 Si2 122.8(3) . . ?
C20 C19 C18 122.0(4) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C15 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C15 C20 H20 118.8 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C23 C24 119.1(4) . . ?
C31 C23 N2 119.8(4) . . ?
C24 C23 N2 121.1(3) . . ?
C28 C24 C23 118.6(4) . . ?
C28 C24 C25 118.1(4) . . ?
C23 C24 C25 123.3(4) . . ?
C27 C25 C24 111.8(3) . . ?
C27 C25 C26 108.9(4) . . ?
C24 C25 C26 112.1(4) . . ?
C27 C25 H25 108.0 . . ?
C24 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 122.2(4) . . ?
C29 C28 H28 118.9 . . ?
C24 C28 H28 118.9 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 122.1(4) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C23 118.6(4) . . ?
C30 C31 C32 119.0(4) . . ?
C23 C31 C32 122.4(4) . . ?
C31 C32 C34 110.7(3) . . ?
C31 C32 C33 112.3(4) . . ?
C34 C32 C33 109.2(3) . . ?
C31 C32 H32 108.1 . . ?
C34 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 123.2(4) . . ?
N3 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 117.4(4) . . ?
C38 C37 C40 121.4(4) . . ?
C36 C37 C40 121.2(4) . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
N3 C39 C38 122.6(4) . . ?
N3 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C41 C40 C44 117.7(4) . . ?
C41 C40 C37 120.0(4) . . ?
C44 C40 C37 122.3(4) . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
N4 C42 C41 123.1(4) . . ?
N4 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
N4 C43 C44 122.3(4) . . ?
N4 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C40 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C40 C44 H44 120.1 . . ?
C46 C45 C47 121.7(6) . 3_676 ?
C46 C45 H45 119.2 . . ?
C47 C45 H45 119.2 3_676 . ?
C45 C46 C47 122.1(6) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C45 116.2(6) . 3_676 ?
C46 C47 C48 118.6(9) . . ?
C45 C47 C48 125.1(9) 3_676 . ?
C46 C47 H47 120.7 . . ?
C45 C47 H47 123.1 3_676 . ?
C48 C47 H47 2.6 . . ?
N1 Al1 N4 112.03(15) . . ?
N1 Al1 Cl1 114.95(13) . . ?
N4 Al1 Cl1 100.75(12) . . ?
N1 Al1 Cl2 114.55(12) . . ?
N4 Al1 Cl2 101.44(12) . . ?
Cl1 Al1 Cl2 111.42(8) . . ?
N2 Al2 N3 109.99(15) . 3_666 ?
N2 Al2 Cl3 114.16(12) . . ?
N3 Al2 Cl3 103.60(11) 3_666 . ?
N2 Al2 Cl4 116.17(12) . . ?
N3 Al2 Cl4 101.72(12) 3_666 . ?
Cl3 Al2 Cl4 109.73(7) . . ?
C1 N1 Si1 117.0(3) . . ?
C1 N1 Al1 115.2(3) . . ?
Si1 N1 Al1 127.15(19) . . ?
C23 N2 Si2 120.0(2) . . ?
C23 N2 Al2 118.3(2) . . ?
Si2 N2 Al2 121.48(17) . . ?
C35 N3 C39 117.3(3) . . ?
C35 N3 Al2 119.9(3) . 3_666 ?
C39 N3 Al2 122.8(3) . 3_666 ?
C42 N4 C43 117.3(3) . . ?
C42 N4 Al1 122.3(3) . . ?
C43 N4 Al1 120.3(3) . . ?
N1 Si1 C13 109.5(2) . . ?
N1 Si1 C14 114.63(19) . . ?
C13 Si1 C14 108.3(2) . . ?
N1 Si1 C15 111.71(16) . . ?
C13 Si1 C15 106.82(19) . . ?
C14 Si1 C15 105.49(19) . . ?
N2 Si2 C22 109.16(18) . . ?
N2 Si2 C21 114.05(18) . . ?
C22 Si2 C21 109.1(2) . . ?
N2 Si2 C18 111.15(16) . . ?
C22 Si2 C18 106.76(18) . . ?
C21 Si2 C18 106.30(19) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H47 5.2 . . ?
H48A C48 H47 112.6 . . ?
H48B C48 H47 104.3 . . ?
H48C C48 H47 111.4 . . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.064

