# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2a_neudb156_0m
_database_code_depnum_ccdc_archive 'CCDC 1909561'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2019-05-22 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         ?
_chemical_formula_sum            'C36 H76 Al Li N2 Si4 Y2'
_chemical_formula_weight         861.08

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'
Li Li -0.0003 0.0001 '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'
Y Y -2.7962 3.5667 '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'
N N 0.0061 0.0033 '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                   12.0838(4)
_cell_length_b                   20.2609(6)
_cell_length_c                   20.2692(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.130(2)
_cell_angle_gamma                90
_cell_volume                     4742.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.268
_cell_measurement_theta_max      28.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    2.579
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86860
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.454
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_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             10444
_reflns_number_gt                8143
_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.
;
_vrf_PLAT213_2a_neudb156_0m      
;
PROBLEM: Atom C12   has ADP max/min Ratio ..... 3.3 prolat
RESPONSE: There is some disorder in the molecule and 
the data were not that good.
;

_computing_data_collection       'Bruker COSMO'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+38.1907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10444
_refine_ls_number_parameters     528
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.037
_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 0.7901(5) 0.1590(3) 0.8185(3) 0.0161(11) Uani 1 1 d . . . . .
H1 H 0.760(5) 0.115(3) 0.819(3) 0.019 Uiso 1 1 d . U . . .
C2 C 0.9080(5) 0.1624(3) 0.8325(3) 0.0184(11) Uani 1 1 d . . . . .
C3 C 0.9658(5) 0.2249(3) 0.8293(3) 0.0228(13) Uani 1 1 d . . . . .
H3 H 1.0471 0.2223 0.8371 0.027 Uiso 1 1 calc R U . . .
C4 C 0.9174(5) 0.2885(3) 0.8162(3) 0.0229(12) Uani 1 1 d . . . . .
C5 C 0.7975(5) 0.3016(3) 0.7913(3) 0.0175(11) Uani 1 1 d . . . . .
H5 H 0.754(6) 0.344(3) 0.776(3) 0.030(17) Uiso 1 1 d . . . . .
C6 C 0.9890(5) 0.1013(3) 0.8502(3) 0.0230(12) Uani 1 1 d . . . . .
C7 C 0.9235(5) 0.0369(3) 0.8508(3) 0.0298(14) Uani 1 1 d . . . . .
H7A H 0.9784 0.0000 0.8613 0.045 Uiso 1 1 calc R U . . .
H7B H 0.8671 0.0300 0.8055 0.045 Uiso 1 1 calc R U . . .
H7C H 0.8829 0.0394 0.8861 0.045 Uiso 1 1 calc R U . . .
C8 C 1.0573(6) 0.0929(3) 0.7974(4) 0.0360(16) Uani 1 1 d . . . . .
H8A H 1.1066 0.0536 0.8090 0.054 Uiso 1 1 calc R U . . .
H8B H 1.1057 0.1319 0.7984 0.054 Uiso 1 1 calc R U . . .
H8C H 1.0030 0.0878 0.7510 0.054 Uiso 1 1 calc R U . . .
C9 C 1.0716(6) 0.1104(4) 0.9231(3) 0.0389(17) Uani 1 1 d . . . . .
H9A H 1.1217 0.0715 0.9358 0.058 Uiso 1 1 calc R U . . .
H9B H 1.0266 0.1156 0.9559 0.058 Uiso 1 1 calc R U . . .
H9C H 1.1193 0.1497 0.9243 0.058 Uiso 1 1 calc R U . . .
C10 C 1.0047(5) 0.3476(3) 0.8276(3) 0.0294(14) Uani 1 1 d . . . . .
C14 C 0.7656(4) 0.3105(3) 0.6313(3) 0.0151(10) Uani 1 1 d . . . . .
H14 H 0.834(5) 0.340(3) 0.632(3) 0.018 Uiso 1 1 d . U . . .
C15 C 0.6706(5) 0.3300(3) 0.5773(3) 0.0151(11) Uani 1 1 d . . . . .
C16 C 0.5639(5) 0.2929(3) 0.5610(3) 0.0175(11) Uani 1 1 d . . . . .
H16 H 0.4966 0.3141 0.5326 0.021 Uiso 1 1 calc R U . . .
C17 C 0.5488(5) 0.2255(3) 0.5839(3) 0.0168(11) Uani 1 1 d . . . . .
C18 C 0.6249(5) 0.1974(3) 0.6411(3) 0.0160(11) Uani 1 1 d . . . . .
H18 H 0.613(5) 0.152(3) 0.650(3) 0.019 Uiso 1 1 d . U . . .
C19 C 0.4354(5) 0.1900(3) 0.5387(3) 0.0229(12) Uani 1 1 d . . . . .
C20 C 0.4243(6) 0.1206(3) 0.5625(3) 0.0344(16) Uani 1 1 d . . . . .
H20A H 0.3548 0.1001 0.5317 0.052 Uiso 1 1 calc R U . . .
H20B H 0.4182 0.1216 0.6096 0.052 Uiso 1 1 calc R U . . .
H20C H 0.4927 0.0950 0.5616 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3278(5) 0.2291(4) 0.5424(3) 0.0348(16) Uani 1 1 d . . . . .
H21A H 0.2576 0.2061 0.5157 0.052 Uiso 1 1 calc R U . . .
H21B H 0.3296 0.2734 0.5232 0.052 Uiso 1 1 calc R U . . .
H21C H 0.3279 0.2328 0.5906 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4378(6) 0.1869(3) 0.4634(3) 0.0322(15) Uani 1 1 d . . . . .
H22A H 0.3694 0.1632 0.4355 0.048 Uiso 1 1 calc R U . . .
H22B H 0.5079 0.1638 0.4612 0.048 Uiso 1 1 calc R U . . .
H22C H 0.4378 0.2318 0.4454 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6710(5) 0.3960(3) 0.5369(3) 0.0202(12) Uani 1 1 d . . . . .
C24 C 0.7805(5) 0.4002(3) 0.5133(3) 0.0258(13) Uani 1 1 d . . . . .
H24A H 0.7816 0.4425 0.4900 0.039 Uiso 1 1 calc R U . . .
H24B H 0.7806 0.3640 0.4812 0.039 Uiso 1 1 calc R U . . .
H24C H 0.8493 0.3969 0.5535 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5649(5) 0.4051(3) 0.4741(3) 0.0285(14) Uani 1 1 d . . . . .
H25A H 0.5730 0.4460 0.4501 0.043 Uiso 1 1 calc R U . . .
H25B H 0.4952 0.4076 0.4893 0.043 Uiso 1 1 calc R U . . .
H25C H 0.5585 0.3676 0.4427 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6747(5) 0.4545(3) 0.5868(3) 0.0247(13) Uani 1 1 d . . . . .
H26A H 0.6692 0.4962 0.5614 0.037 Uiso 1 1 calc R U . . .
H26B H 0.7477 0.4533 0.6242 0.037 Uiso 1 1 calc R U . . .
H26C H 0.6096 0.4510 0.6061 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3062(8) 0.3927(5) 0.7396(5) 0.067(3) Uani 1 1 d . . . . .
H29A H 0.3455 0.3685 0.7818 0.101 Uiso 1 1 calc R U . . .
H29B H 0.2313 0.3719 0.7172 0.101 Uiso 1 1 calc R U . . .
H29C H 0.2938 0.4386 0.7512 0.101 Uiso 1 1 calc R U . . .
C30 C 0.3176(6) 0.4374(4) 0.5998(4) 0.0393(17) Uani 1 1 d . . . . .
H30A H 0.3586 0.4322 0.5649 0.059 Uiso 1 1 calc R U . . .
H30B H 0.3139 0.4843 0.6107 0.059 Uiso 1 1 calc R U . . .
H30C H 0.2389 0.4198 0.5818 0.059 Uiso 1 1 calc R U . . .
C31 C 1.0227(6) 0.2532(3) 0.5568(3) 0.0347(16) Uani 1 1 d . . . . .
H31A H 0.9677 0.2893 0.5543 0.052 Uiso 1 1 calc R U . . .
H31B H 1.0086 0.2332 0.5110 0.052 Uiso 1 1 calc R U . . .
H31C H 1.1019 0.2705 0.5723 0.052 Uiso 1 1 calc R U . . .
C32 C 1.1229(6) 0.1274(4) 0.6324(4) 0.0419(19) Uani 1 1 d . . . . .
H32A H 1.1113 0.0925 0.6633 0.063 Uiso 1 1 calc R U . . .
H32B H 1.1977 0.1489 0.6532 0.063 Uiso 1 1 calc R U . . .
H32C H 1.1220 0.1080 0.5880 0.063 Uiso 1 1 calc R U . . .
C33 C 0.8742(8) 0.0417(4) 0.5183(4) 0.057(2) Uani 1 1 d . . . . .
H33A H 0.8890 0.0705 0.4830 0.085 Uiso 1 1 calc R U . . .
H33B H 0.8250 0.0047 0.4959 0.085 Uiso 1 1 calc R U . . .
H33C H 0.9479 0.0246 0.5482 0.085 Uiso 1 1 calc R U . . .
C34 C 0.7677(6) 0.0322(3) 0.6364(3) 0.0323(15) Uani 1 1 d . . . . .
H34A H 0.7250 0.0560 0.6633 0.048 Uiso 1 1 calc R U . . .
H34B H 0.8407 0.0156 0.6674 0.048 Uiso 1 1 calc R U . . .
H34C H 0.7210 -0.0050 0.6123 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5343(5) 0.2392(3) 0.7826(3) 0.0179(11) Uani 1 1 d . . . . .
C36 C 0.7159(5) 0.2627(3) 0.9297(3) 0.0256(13) Uani 1 1 d . . . . .
H36A H 0.6920 0.3087 0.9316 0.038 Uiso 1 1 calc R U . . .
H36B H 0.7958 0.2572 0.9591 0.038 Uiso 1 1 calc R U . . .
H36C H 0.6647 0.2338 0.9462 0.038 Uiso 1 1 calc R U . . .
H35A H 0.496(5) 0.281(3) 0.786(3) 0.017(15) Uiso 1 1 d . . . . .
H35B H 0.501(6) 0.207(4) 0.809(4) 0.04(2) Uiso 1 1 d . . . . .
H35C H 0.498(6) 0.224(3) 0.744(4) 0.031(19) Uiso 1 1 d . . . . .
Li1 Li 0.7232(9) 0.2233(5) 0.5500(5) 0.026(2) Uani 1 1 d . . . . .
Al1 Al 0.70638(14) 0.23908(8) 0.83251(8) 0.0146(3) Uani 1 1 d . . . . .
Y1 Y 0.61220(4) 0.31005(2) 0.69144(2) 0.01343(12) Uani 1 1 d . . . . .
Y2 Y 0.83298(4) 0.21358(3) 0.70207(3) 0.01452(13) Uani 1 1 d . . . . .
Si2 Si 0.39695(16) 0.39125(9) 0.67996(10) 0.0319(4) Uani 1 1 d . . . . .
H02 H 0.381(7) 0.324(4) 0.649(4) 0.07(3) Uiso 1 1 d . . . . .
Si3 Si 1.00364(15) 0.18992(9) 0.61863(9) 0.0281(4) Uani 1 1 d . . . . .
H03 H 1.030(5) 0.229(3) 0.682(3) 0.017(15) Uiso 1 1 d . . . . .
Si4 Si 0.79921(16) 0.08963(8) 0.57144(8) 0.0251(4) Uani 1 1 d . . . . .
H04 H 0.689(6) 0.109(3) 0.534(3) 0.033(18) Uiso 1 1 d . . . . .
N1 N 0.5387(5) 0.4072(2) 0.7145(2) 0.0261(11) Uani 1 1 d . . . . .
N2 N 0.8682(4) 0.1602(2) 0.6079(2) 0.0209(10) Uani 1 1 d . . . . .
C11 C 0.9869(7) 0.3870(4) 0.7604(4) 0.0255(18) Uani 0.762(8) 1 d . U P A 1
H11A H 1.0405 0.4245 0.7689 0.038 Uiso 0.762(8) 1 calc R U P A 1
H11B H 0.9071 0.4033 0.7444 0.038 Uiso 0.762(8) 1 calc R U P A 1
H11C H 1.0019 0.3584 0.7250 0.038 Uiso 0.762(8) 1 calc R U P A 1
C12 C 0.9843(9) 0.3884(5) 0.8825(4) 0.041(2) Uani 0.762(8) 1 d . U P A 1
H12A H 1.0469 0.4208 0.8979 0.062 Uiso 0.762(8) 1 calc R U P A 1
H12B H 0.9821 0.3603 0.9214 0.062 Uiso 0.762(8) 1 calc R U P A 1
H12C H 0.9102 0.4116 0.8649 0.062 Uiso 0.762(8) 1 calc R U P A 1
C13 C 1.1339(7) 0.3236(5) 0.8491(5) 0.040(3) Uani 0.762(8) 1 d . U P A 1
H13A H 1.1856 0.3617 0.8622 0.061 Uiso 0.762(8) 1 calc R U P A 1
H13B H 1.1494 0.3006 0.8102 0.061 Uiso 0.762(8) 1 calc R U P A 1
H13C H 1.1474 0.2933 0.8885 0.061 Uiso 0.762(8) 1 calc R U P A 1
H01 H 0.736(5) 0.485(6) 0.760(7) 0.049 Uiso 0.67(3) 1 d D U P B 1
Si1 Si 0.6163(9) 0.4732(4) 0.7639(5) 0.0274(14) Uani 0.67(3) 1 d D U P B 1
C27 C 0.5551(16) 0.5554(6) 0.7327(7) 0.042(4) Uani 0.67(3) 1 d . U P B 1
H27A H 0.6023 0.5899 0.7617 0.063 Uiso 0.67(3) 1 calc R U P B 1
H27B H 0.4755 0.5583 0.7353 0.063 Uiso 0.67(3) 1 calc R U P B 1
H27C H 0.5552 0.5615 0.6848 0.063 Uiso 0.67(3) 1 calc R U P B 1
C28 C 0.6271(18) 0.4626(9) 0.8572(9) 0.045(4) Uani 0.67(3) 1 d . U P B 1
H28A H 0.6763 0.4974 0.8842 0.067 Uiso 0.67(3) 1 calc R U P B 1
H28B H 0.6611 0.4194 0.8731 0.067 Uiso 0.67(3) 1 calc R U P B 1
H28C H 0.5497 0.4653 0.8631 0.067 Uiso 0.67(3) 1 calc R U P B 1
C11A C 0.929(2) 0.4229(11) 0.8125(14) 0.027(6) Uani 0.238(8) 1 d . U P A 2
H11D H 0.9836 0.4595 0.8283 0.041 Uiso 0.238(8) 1 calc R U P A 2
H11E H 0.8714 0.4235 0.8379 0.041 Uiso 0.238(8) 1 calc R U P A 2
H11F H 0.8900 0.4278 0.7630 0.041 Uiso 0.238(8) 1 calc R U P A 2
C12A C 1.066(3) 0.3567(16) 0.9090(14) 0.041(2) Uani 0.238(8) 1 d . U P A 2
H12D H 1.1498 0.3593 0.9180 0.062 Uiso 0.238(8) 1 calc R U P A 2
H12E H 1.0465 0.3190 0.9339 0.062 Uiso 0.238(8) 1 calc R U P A 2
H12F H 1.0377 0.3975 0.9247 0.062 Uiso 0.238(8) 1 calc R U P A 2
C13A C 1.076(2) 0.3468(13) 0.7877(14) 0.030(6) Uani 0.238(8) 1 d . U P A 2
H13D H 1.1103 0.3027 0.7890 0.044 Uiso 0.238(8) 1 calc R U P A 2
H13E H 1.1383 0.3792 0.8051 0.044 Uiso 0.238(8) 1 calc R U P A 2
H13F H 1.0327 0.3578 0.7401 0.044 Uiso 0.238(8) 1 calc R U P A 2
H01A H 0.691(10) 0.497(10) 0.761(12) 0.035 Uiso 0.33(3) 1 d D U P B 2
Si1A Si 0.577(2) 0.4694(9) 0.7631(10) 0.037(4) Uani 0.33(3) 1 d D U P B 2
C27A C 0.484(4) 0.5444(13) 0.7336(14) 0.054(8) Uani 0.33(3) 1 d . U P B 2
H27D H 0.5289 0.5843 0.7511 0.080 Uiso 0.33(3) 1 calc R U P B 2
H27E H 0.4168 0.5424 0.7514 0.080 Uiso 0.33(3) 1 calc R U P B 2
H27F H 0.4572 0.5456 0.6831 0.080 Uiso 0.33(3) 1 calc R U P B 2
C28A C 0.576(4) 0.458(2) 0.853(2) 0.045(4) Uani 0.33(3) 1 d . U P B 2
H28D H 0.6304 0.4886 0.8830 0.067 Uiso 0.33(3) 1 calc R U P B 2
H28E H 0.6002 0.4122 0.8675 0.067 Uiso 0.33(3) 1 calc R U P B 2
H28F H 0.4982 0.4653 0.8562 0.067 Uiso 0.33(3) 1 calc R U P B 2


_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 1.370(7) . ?
C1 Al1 1.976(6) . ?
C1 Y2 2.790(5) . ?
C1 H1 0.97(6) . ?
C2 C3 1.456(8) . ?
C2 C6 1.554(8) . ?
C2 Y2 2.733(5) . ?
C3 C4 1.409(9) . ?
C3 Y2 2.615(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(8) . ?
C4 C10 1.567(8) . ?
C4 Y2 2.703(6) . ?
C5 Al1 2.014(6) . ?
C5 Y1 2.543(5) . ?
C5 Y2 2.663(5) . ?
C5 H5 1.01(7) . ?
C6 C7 1.528(9) . ?
C6 C9 1.532(9) . ?
C6 C8 1.542(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C13A 1.35(3) . ?
C10 C12 1.465(11) . ?
C10 C11 1.539(9) . ?
C10 C13 1.570(10) . ?
C10 C12A 1.61(3) . ?
C10 C11A 1.76(3) . ?
C14 C15 1.390(7) . ?
C14 Li1 2.368(11) . ?
C14 Y2 2.426(5) . ?
C14 Y1 2.500(5) . ?
C14 H14 1.03(6) . ?
C15 C16 1.445(7) . ?
C15 C23 1.569(7) . ?
C15 Li1 2.365(11) . ?
C15 Y1 2.641(5) . ?
C16 C17 1.471(7) . ?
C16 Li1 2.449(11) . ?
C16 Y1 2.558(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(7) . ?
C17 C19 1.579(7) . ?
C17 Li1 2.403(11) . ?
C17 Y1 2.700(5) . ?
C18 Y2 2.475(5) . ?
C18 Y1 2.522(5) . ?
C18 Li1 2.528(11) . ?
C18 H18 0.96(6) . ?
C19 C20 1.505(8) . ?
C19 C22 1.537(8) . ?
C19 C21 1.543(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.528(8) . ?
C23 C24 1.537(8) . ?
C23 C26 1.550(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 Si2 1.856(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si2 1.875(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si3 1.854(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si3 1.877(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si4 1.871(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si4 1.878(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Al1 2.027(6) . ?
C35 Y1 2.719(6) . ?
C35 H35A 0.97(6) . ?
C35 H35B 0.99(7) . ?
C35 H35C 0.84(7) . ?
C36 Al1 1.998(5) . ?
C36 Li1 2.429(10) 4_566 ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Li1 N2 2.207(11) . ?
Li1 C36 2.429(10) 4_565 ?
Li1 Si4 2.851(10) . ?
Li1 Y2 2.983(10) . ?
Al1 Y1 3.1019(16) . ?
Al1 Y2 3.4613(16) . ?
Y1 N1 2.265(5) . ?
Y1 Si2 3.0280(17) . ?
Y1 Y2 3.2629(7) . ?
Y1 H5 2.15(6) . ?
Y2 N2 2.339(4) . ?
Y2 Si3 3.0654(16) . ?
Y2 H03 2.55(6) . ?
Si2 N1 1.680(6) . ?
Si2 Si1A 2.82(2) . ?
Si2 H02 1.48(9) . ?
Si3 N2 1.697(5) . ?
Si3 H03 1.46(6) . ?
Si4 N2 1.709(5) . ?
Si4 H04 1.39(6) . ?
N1 Si1A 1.583(18) . ?
N1 Si1 1.765(11) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Si1 C27 1.857(14) . ?
Si1 C28 1.869(19) . ?
Si1 H01 1.49(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
Si1A C28A 1.84(4) . ?
Si1A C27A 1.88(3) . ?
Si1A H01A 1.49(2) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?

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 Al1 118.3(4) . . ?
C2 C1 Y2 73.4(3) . . ?
Al1 C1 Y2 91.5(2) . . ?
C2 C1 H1 115(3) . . ?
Al1 C1 H1 123(3) . . ?
Y2 C1 H1 122(3) . . ?
C1 C2 C3 121.2(5) . . ?
C1 C2 C6 123.6(5) . . ?
C3 C2 C6 115.1(5) . . ?
C1 C2 Y2 77.9(3) . . ?
C3 C2 Y2 69.8(3) . . ?
C6 C2 Y2 122.2(3) . . ?
C4 C3 C2 128.8(5) . . ?
C4 C3 Y2 78.1(3) . . ?
C2 C3 Y2 78.7(3) . . ?
C4 C3 H3 115.6 . . ?
C2 C3 H3 115.6 . . ?
Y2 C3 H3 117.7 . . ?
C3 C4 C5 124.4(5) . . ?
C3 C4 C10 116.6(5) . . ?
C5 C4 C10 119.0(5) . . ?
C3 C4 Y2 71.2(3) . . ?
C5 C4 Y2 73.2(3) . . ?
C10 C4 Y2 128.6(4) . . ?
C4 C5 Al1 111.3(4) . . ?
C4 C5 Y1 150.1(4) . . ?
Al1 C5 Y1 84.9(2) . . ?
C4 C5 Y2 76.3(3) . . ?
Al1 C5 Y2 94.4(2) . . ?
Y1 C5 Y2 77.57(14) . . ?
C4 C5 H5 131(4) . . ?
Al1 C5 H5 111(4) . . ?
Y1 C5 H5 56(4) . . ?
Y2 C5 H5 123(4) . . ?
C7 C6 C9 106.6(5) . . ?
C7 C6 C8 107.2(5) . . ?
C9 C6 C8 110.7(5) . . ?
C7 C6 C2 112.9(5) . . ?
C9 C6 C2 108.3(5) . . ?
C8 C6 C2 110.9(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 111.6(7) . . ?
C13A C10 C4 115.2(12) . . ?
C12 C10 C4 106.7(5) . . ?
C11 C10 C4 110.7(5) . . ?
C12 C10 C13 109.9(7) . . ?
C11 C10 C13 106.0(6) . . ?
C4 C10 C13 112.0(6) . . ?
C13A C10 C12A 115.9(17) . . ?
C4 C10 C12A 108.9(11) . . ?
C13A C10 C11A 107.4(15) . . ?
C4 C10 C11A 110.1(9) . . ?
C12A C10 C11A 97.8(16) . . ?
C15 C14 Li1 72.8(4) . . ?
C15 C14 Y2 138.7(4) . . ?
Li1 C14 Y2 76.9(3) . . ?
C15 C14 Y1 80.0(3) . . ?
Li1 C14 Y1 107.3(3) . . ?
Y2 C14 Y1 82.96(16) . . ?
C15 C14 H14 109(3) . . ?
Li1 C14 H14 117(3) . . ?
Y2 C14 H14 110(3) . . ?
Y1 C14 H14 135(3) . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 C23 121.7(5) . . ?
C16 C15 C23 117.7(5) . . ?
C14 C15 Li1 73.0(4) . . ?
C16 C15 Li1 75.7(4) . . ?
C23 C15 Li1 127.9(4) . . ?
C14 C15 Y1 68.8(3) . . ?
C16 C15 Y1 70.7(3) . . ?
C23 C15 Y1 129.1(3) . . ?
Li1 C15 Y1 103.0(3) . . ?
C15 C16 C17 126.6(5) . . ?
C15 C16 Li1 69.4(4) . . ?
C17 C16 Li1 70.7(4) . . ?
C15 C16 Y1 77.1(3) . . ?
C17 C16 Y1 79.1(3) . . ?
Li1 C16 Y1 103.1(3) . . ?
C15 C16 H16 116.7 . . ?
C17 C16 H16 116.7 . . ?
Li1 C16 H16 139.5 . . ?
Y1 C16 H16 117.3 . . ?
C18 C17 C16 122.4(5) . . ?
C18 C17 C19 123.6(5) . . ?
C16 C17 C19 114.0(5) . . ?
C18 C17 Li1 78.9(4) . . ?
C16 C17 Li1 74.1(4) . . ?
C19 C17 Li1 120.6(4) . . ?
C18 C17 Y1 67.7(3) . . ?
C16 C17 Y1 68.5(3) . . ?
C19 C17 Y1 138.5(4) . . ?
Li1 C17 Y1 100.3(3) . . ?
C17 C18 Y2 134.1(4) . . ?
C17 C18 Y1 82.0(3) . . ?
Y2 C18 Y1 81.51(16) . . ?
C17 C18 Li1 68.9(4) . . ?
Y2 C18 Li1 73.2(3) . . ?
Y1 C18 Li1 101.9(3) . . ?
C17 C18 H18 118(4) . . ?
Y2 C18 H18 102(3) . . ?
Y1 C18 H18 139(3) . . ?
Li1 C18 H18 118(3) . . ?
C20 C19 C22 108.0(5) . . ?
C20 C19 C21 108.0(5) . . ?
C22 C19 C21 109.4(5) . . ?
C20 C19 C17 112.5(5) . . ?
C22 C19 C17 109.1(5) . . ?
C21 C19 C17 109.7(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 108.8(5) . . ?
C25 C23 C26 107.8(5) . . ?
C24 C23 C26 107.4(5) . . ?
C25 C23 C15 114.0(5) . . ?
C24 C23 C15 110.2(4) . . ?
C26 C23 C15 108.4(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Al1 C35 Y1 80.19(18) . . ?
Al1 C35 H35A 114(3) . . ?
Y1 C35 H35A 82(3) . . ?
Al1 C35 H35B 105(4) . . ?
Y1 C35 H35B 169(4) . . ?
H35A C35 H35B 105(5) . . ?
Al1 C35 H35C 130(5) . . ?
Y1 C35 H35C 76(5) . . ?
H35A C35 H35C 105(6) . . ?
H35B C35 H35C 94(6) . . ?
Al1 C36 Li1 172.7(4) . 4_566 ?
Al1 C36 H36A 109.5 . . ?
Li1 C36 H36A 77.0 4_566 . ?
Al1 C36 H36B 109.5 . . ?
Li1 C36 H36B 70.4 4_566 . ?
H36A C36 H36B 109.5 . . ?
Al1 C36 H36C 109.5 . . ?
Li1 C36 H36C 64.4 4_566 . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 Li1 C15 129.1(5) . . ?
N2 Li1 C14 95.0(4) . . ?
C15 Li1 C14 34.2(2) . . ?
N2 Li1 C17 118.9(4) . . ?
C15 Li1 C17 66.2(3) . . ?
C14 Li1 C17 79.3(3) . . ?
N2 Li1 C36 113.0(4) . 4_565 ?
C15 Li1 C36 101.3(4) . 4_565 ?
C14 Li1 C36 123.2(5) . 4_565 ?
C17 Li1 C36 120.7(5) . 4_565 ?
N2 Li1 C16 143.8(5) . . ?
C15 Li1 C16 34.9(2) . . ?
C14 Li1 C16 61.4(3) . . ?
C17 Li1 C16 35.3(2) . . ?
C36 Li1 C16 103.1(4) 4_565 . ?
N2 Li1 C18 87.8(4) . . ?
C15 Li1 C18 78.5(3) . . ?
C14 Li1 C18 72.4(3) . . ?
C17 Li1 C18 32.2(2) . . ?
C36 Li1 C18 150.6(5) 4_565 . ?
C16 Li1 C18 60.1(3) . . ?
N2 Li1 Si4 36.8(2) . . ?
C15 Li1 Si4 158.3(4) . . ?
C14 Li1 Si4 127.5(4) . . ?
C17 Li1 Si4 104.1(4) . . ?
C36 Li1 Si4 100.3(4) 4_565 . ?
C16 Li1 Si4 139.4(4) . . ?
C18 Li1 Si4 83.8(3) . . ?
N2 Li1 Y2 50.9(2) . . ?
C15 Li1 Y2 83.5(3) . . ?
C14 Li1 Y2 52.4(2) . . ?
C17 Li1 Y2 82.3(3) . . ?
C36 Li1 Y2 156.7(5) 4_565 . ?
C16 Li1 Y2 93.8(3) . . ?
C18 Li1 Y2 52.6(2) . . ?
Si4 Li1 Y2 75.8(2) . . ?
C1 Al1 C36 117.1(2) . . ?
C1 Al1 C5 95.2(2) . . ?
C36 Al1 C5 112.2(2) . . ?
C1 Al1 C35 115.0(2) . . ?
C36 Al1 C35 104.1(3) . . ?
C5 Al1 C35 113.5(2) . . ?
C1 Al1 Y1 108.21(16) . . ?
C36 Al1 Y1 134.2(2) . . ?
C5 Al1 Y1 54.76(16) . . ?
C35 Al1 Y1 59.72(17) . . ?
C1 Al1 Y2 53.67(15) . . ?
C36 Al1 Y2 151.53(19) . . ?
C5 Al1 Y2 50.10(15) . . ?
C35 Al1 Y2 103.81(17) . . ?
Y1 Al1 Y2 59.32(3) . . ?
N1 Y1 C14 119.36(18) . . ?
N1 Y1 C18 160.77(19) . . ?
C14 Y1 C18 70.34(17) . . ?
N1 Y1 C5 101.59(18) . . ?
C14 Y1 C5 77.46(17) . . ?
C18 Y1 C5 96.71(17) . . ?
N1 Y1 C16 110.37(17) . . ?
C14 Y1 C16 58.19(17) . . ?
C18 Y1 C16 58.75(17) . . ?
C5 Y1 C16 133.84(17) . . ?
N1 Y1 C15 105.69(17) . . ?
C14 Y1 C15 31.22(16) . . ?
C18 Y1 C15 73.75(16) . . ?
C5 Y1 C15 107.91(17) . . ?
C16 Y1 C15 32.21(17) . . ?
N1 Y1 C17 133.09(18) . . ?
C14 Y1 C17 71.56(16) . . ?
C18 Y1 C17 30.23(16) . . ?
C5 Y1 C17 125.01(17) . . ?
C16 Y1 C17 32.35(16) . . ?
C15 Y1 C17 58.37(16) . . ?
N1 Y1 C35 94.76(18) . . ?
C14 Y1 C35 142.01(17) . . ?
C18 Y1 C35 82.64(17) . . ?
C5 Y1 C35 79.83(17) . . ?
C16 Y1 C35 127.71(18) . . ?
C15 Y1 C35 155.76(17) . . ?
C17 Y1 C35 98.10(17) . . ?
N1 Y1 Si2 33.20(14) . . ?
C14 Y1 Si2 134.76(13) . . ?
C18 Y1 Si2 127.85(13) . . ?
C5 Y1 Si2 129.24(13) . . ?
C16 Y1 Si2 93.74(12) . . ?
C15 Y1 Si2 107.14(12) . . ?
C17 Y1 Si2 104.45(12) . . ?
C35 Y1 Si2 82.96(13) . . ?
N1 Y1 Al1 105.79(13) . . ?
C14 Y1 Al1 109.11(12) . . ?
C18 Y1 Al1 84.49(12) . . ?
C5 Y1 Al1 40.30(12) . . ?
C16 Y1 Al1 143.10(12) . . ?
C15 Y1 Al1 139.30(12) . . ?
C17 Y1 Al1 112.93(12) . . ?
C35 Y1 Al1 40.09(13) . . ?
Si2 Y1 Al1 113.35(5) . . ?
N1 Y1 Y2 150.46(14) . . ?
C14 Y1 Y2 47.54(12) . . ?
C18 Y1 Y2 48.61(12) . . ?
C5 Y1 Y2 52.86(12) . . ?
C16 Y1 Y2 85.40(12) . . ?
C15 Y1 Y2 74.05(11) . . ?
C17 Y1 Y2 72.86(12) . . ?
C35 Y1 Y2 94.53(12) . . ?
Si2 Y1 Y2 176.09(4) . . ?
Al1 Y1 Y2 65.83(3) . . ?
N1 Y1 H5 79.8(18) . . ?
C14 Y1 H5 81.8(17) . . ?
C18 Y1 H5 119.1(18) . . ?
C5 Y1 H5 23.1(18) . . ?
C16 Y1 H5 138.9(17) . . ?
C15 Y1 H5 107.1(17) . . ?
C17 Y1 H5 145.0(17) . . ?
C35 Y1 H5 89.0(17) . . ?
Si2 Y1 H5 110.4(18) . . ?
Al1 Y1 H5 54.9(17) . . ?
Y2 Y1 H5 72.4(18) . . ?
N2 Y2 C14 90.12(17) . . ?
N2 Y2 C18 86.19(17) . . ?
C14 Y2 C18 72.36(17) . . ?
N2 Y2 C3 129.70(18) . . ?
C14 Y2 C3 120.91(18) . . ?
C18 Y2 C3 137.90(17) . . ?
N2 Y2 C5 165.50(17) . . ?
C14 Y2 C5 76.49(17) . . ?
C18 Y2 C5 94.84(17) . . ?
C3 Y2 C5 56.40(18) . . ?
N2 Y2 C4 147.62(17) . . ?
C14 Y2 C4 91.58(18) . . ?
C18 Y2 C4 124.98(18) . . ?
C3 Y2 C4 30.66(18) . . ?
C5 Y2 C4 30.50(17) . . ?
N2 Y2 C2 121.70(16) . . ?
C14 Y2 C2 146.76(17) . . ?
C18 Y2 C2 115.55(17) . . ?
C3 Y2 C2 31.49(17) . . ?
C5 Y2 C2 70.79(17) . . ?
C4 Y2 C2 56.74(17) . . ?
N2 Y2 C1 129.10(16) . . ?
C14 Y2 C1 135.00(16) . . ?
C18 Y2 C1 87.45(16) . . ?
C3 Y2 C1 54.09(16) . . ?
C5 Y2 C1 65.39(16) . . ?
C4 Y2 C1 67.43(16) . . ?
C2 Y2 C1 28.70(15) . . ?
N2 Y2 Li1 47.1(2) . . ?
C14 Y2 Li1 50.7(2) . . ?
C18 Y2 Li1 54.2(2) . . ?
C3 Y2 Li1 166.0(2) . . ?
C5 Y2 Li1 123.1(2) . . ?
C4 Y2 Li1 142.0(2) . . ?
C2 Y2 Li1 160.8(2) . . ?
C1 Y2 Li1 139.8(2) . . ?
N2 Y2 Si3 33.30(13) . . ?
C14 Y2 Si3 87.92(12) . . ?
C18 Y2 Si3 116.97(12) . . ?
C3 Y2 Si3 103.91(13) . . ?
C5 Y2 Si3 138.46(13) . . ?
C4 Y2 Si3 114.47(13) . . ?
C2 Y2 Si3 112.89(12) . . ?
C1 Y2 Si3 136.69(12) . . ?
Li1 Y2 Si3 66.8(2) . . ?
N2 Y2 Y1 124.39(11) . . ?
C14 Y2 Y1 49.50(12) . . ?
C18 Y2 Y1 49.87(12) . . ?
C3 Y2 Y1 105.37(13) . . ?
C5 Y2 Y1 49.57(12) . . ?
C4 Y2 Y1 79.35(13) . . ?
C2 Y2 Y1 108.82(12) . . ?
C1 Y2 Y1 86.63(11) . . ?
Li1 Y2 Y1 77.66(19) . . ?
Si3 Y2 Y1 136.64(4) . . ?
N2 Y2 Al1 156.88(13) . . ?
C14 Y2 Al1 100.59(12) . . ?
C18 Y2 Al1 77.79(12) . . ?
C3 Y2 Al1 60.97(12) . . ?
C5 Y2 Al1 35.46(12) . . ?
C4 Y2 Al1 53.34(12) . . ?
C2 Y2 Al1 54.06(12) . . ?
C1 Y2 Al1 34.80(11) . . ?
Li1 Y2 Al1 128.2(2) . . ?
Si3 Y2 Al1 164.85(5) . . ?
Y1 Y2 Al1 54.85(3) . . ?
N2 Y2 H03 61.4(13) . . ?
C14 Y2 H03 88.3(13) . . ?
C18 Y2 H03 142.5(13) . . ?
C3 Y2 H03 79.6(13) . . ?
C5 Y2 H03 111.9(13) . . ?
C4 Y2 H03 86.3(13) . . ?
C2 Y2 H03 98.3(13) . . ?
C1 Y2 H03 127.0(13) . . ?
Li1 Y2 H03 88.6(13) . . ?
Si3 Y2 H03 28.2(13) . . ?
Y1 Y2 H03 134.3(13) . . ?
Al1 Y2 H03 138.5(13) . . ?
N1 Si2 C29 116.8(4) . . ?
N1 Si2 C30 117.6(3) . . ?
C29 Si2 C30 107.9(3) . . ?
N1 Si2 Si1A 29.3(5) . . ?
C29 Si2 Si1A 95.9(6) . . ?
C30 Si2 Si1A 110.3(5) . . ?
N1 Si2 Y1 47.58(17) . . ?
C29 Si2 Y1 128.2(3) . . ?
C30 Si2 Y1 123.1(2) . . ?
Si1A Si2 Y1 76.3(5) . . ?
N1 Si2 H02 110(3) . . ?
C29 Si2 H02 105(3) . . ?
C30 Si2 H02 97(3) . . ?
Si1A Si2 H02 138(3) . . ?
Y1 Si2 H02 62(3) . . ?
N2 Si3 C31 117.8(3) . . ?
N2 Si3 C32 116.6(3) . . ?
C31 Si3 C32 108.9(3) . . ?
N2 Si3 Y2 49.16(16) . . ?
C31 Si3 Y2 120.2(2) . . ?
C32 Si3 Y2 129.4(2) . . ?
N2 Si3 H03 105(2) . . ?
C31 Si3 H03 100(2) . . ?
C32 Si3 H03 106(2) . . ?
Y2 Si3 H03 56(2) . . ?
N2 Si4 C33 115.2(3) . . ?
N2 Si4 C34 112.9(3) . . ?
C33 Si4 C34 108.3(3) . . ?
N2 Si4 Li1 50.6(3) . . ?
C33 Si4 Li1 126.5(3) . . ?
C34 Si4 Li1 125.0(3) . . ?
N2 Si4 H04 105(3) . . ?
C33 Si4 H04 113(3) . . ?
C34 Si4 H04 102(3) . . ?
Li1 Si4 H04 55(3) . . ?
Si1A N1 Si2 119.4(10) . . ?
Si2 N1 Si1 133.5(4) . . ?
Si1A N1 Y1 139.4(9) . . ?
Si2 N1 Y1 99.2(2) . . ?
Si1 N1 Y1 126.9(4) . . ?
Si3 N2 Si4 133.0(3) . . ?
Si3 N2 Li1 116.5(4) . . ?
Si4 N2 Li1 92.6(4) . . ?
Si3 N2 Y2 97.5(2) . . ?
Si4 N2 Y2 123.9(2) . . ?
Li1 N2 Y2 81.9(3) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 Si1 C27 113.3(6) . . ?
N1 Si1 C28 110.7(7) . . ?
C27 Si1 C28 110.4(8) . . ?
N1 Si1 H01 117(5) . . ?
C27 Si1 H01 97(5) . . ?
C28 Si1 H01 107(5) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10 C13A H13D 109.5 . . ?
C10 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C10 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N1 Si1A C28A 115.1(17) . . ?
N1 Si1A C27A 114.0(13) . . ?
C28A Si1A C27A 104.0(16) . . ?
N1 Si1A Si2 31.3(6) . . ?
C28A Si1A Si2 106.8(14) . . ?
C27A Si1A Si2 88.7(11) . . ?
N1 Si1A H01A 113(9) . . ?
C28A Si1A H01A 110(10) . . ?
C27A Si1A H01A 99(9) . . ?
Si2 Si1A H01A 139(9) . . ?
Si1A C27A H27D 109.5 . . ?
Si1A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
Si1A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Si1A C28A H28D 109.5 . . ?
Si1A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
Si1A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

_refine_diff_density_max         1.395
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.139


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2_db156b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1909565'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H61 Al N Si2 Y'
_chemical_formula_weight         619.87

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'
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'
Y Y -2.7962 3.5667 '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'

_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                   20.8047(5)
_cell_length_b                   18.2082(4)
_cell_length_c                   21.5805(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.8930(10)
_cell_angle_gamma                90
_cell_volume                     7225.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.273
_cell_measurement_theta_max      31.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.723
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2990
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137168
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19398
_reflns_number_gt                14731
_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       'Apex 2'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+4.2405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19398
_refine_ls_number_parameters     744
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.003
_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 0.70168(9) 0.26402(9) 0.41539(9) 0.0149(3) Uani 1 1 d . . . . .
H1 H 0.6517 0.2516 0.4078 0.018 Uiso 1 1 calc R U . . .
H1A H 0.7373(10) 0.0390(11) 0.2598(10) 0.022(5) Uiso 1 1 d . . . . .
C2 C 0.71752(9) 0.33743(9) 0.41347(8) 0.0134(3) Uani 1 1 d . . . . .
H2 H 0.6094(10) 0.2123(11) 0.2780(10) 0.016(5) Uiso 1 1 d . . . . .
C3 C 0.77779(9) 0.36174(9) 0.40352(9) 0.0136(3) Uani 1 1 d . . . . .
H3 H 0.7769 0.4139 0.3887 0.016 Uiso 1 1 calc R U . . .
H3A H 0.2756(10) 0.7907(11) 0.1060(10) 0.022(5) Uiso 1 1 d . . . . .
C4 C 0.84185(9) 0.31936(9) 0.41801(8) 0.0128(3) Uani 1 1 d . . . . .
H4 H 0.2666(11) 0.9535(11) 0.2442(10) 0.025(5) Uiso 1 1 d . . . . .
C5 C 0.84205(9) 0.24339(9) 0.41875(8) 0.0139(3) Uani 1 1 d . . . . .
H5 H 0.8820 0.2177 0.4141 0.017 Uiso 1 1 calc R U . . .
C6 C 0.66950(9) 0.39680(10) 0.42297(10) 0.0179(4) Uani 1 1 d . . . . .
C7 C 0.58813(10) 0.38160(12) 0.37560(12) 0.0310(5) Uani 1 1 d . . . . .
H7A H 0.5778 0.3824 0.3264 0.047 Uiso 1 1 calc R U . . .
H7B H 0.5592 0.4194 0.3834 0.047 Uiso 1 1 calc R U . . .
H7C H 0.5757 0.3333 0.3869 0.047 Uiso 1 1 calc R U . . .
C8 C 0.68611(12) 0.39267(12) 0.50009(11) 0.0291(5) Uani 1 1 d . . . . .
H8A H 0.6558 0.4283 0.5086 0.044 Uiso 1 1 calc R U . . .
H8B H 0.7375 0.4040 0.5303 0.044 Uiso 1 1 calc R U . . .
H8C H 0.6756 0.3431 0.5105 0.044 Uiso 1 1 calc R U . . .
C9 C 0.68503(11) 0.47507(10) 0.40821(11) 0.0237(4) Uani 1 1 d . . . . .
H9A H 0.6785 0.4781 0.3602 0.035 Uiso 1 1 calc R U . . .
H9B H 0.7352 0.4883 0.4414 0.035 Uiso 1 1 calc R U . . .
H9C H 0.6514 0.5091 0.4135 0.035 Uiso 1 1 calc R U . . .
C10 C 0.91049(9) 0.36639(10) 0.43443(9) 0.0153(3) Uani 1 1 d . . . . .
C11 C 0.97461(9) 0.31957(11) 0.44110(10) 0.0210(4) Uani 1 1 d . . . . .
H11A H 0.9613 0.2944 0.3966 0.032 Uiso 1 1 calc R U . . .
H11B H 0.9868 0.2831 0.4784 0.032 Uiso 1 1 calc R U . . .
H11C H 1.0168 0.3513 0.4526 0.032 Uiso 1 1 calc R U . . .
C12 C 0.89839(10) 0.42660(10) 0.38021(10) 0.0219(4) Uani 1 1 d . . . . .
H12A H 0.8902 0.4039 0.3359 0.033 Uiso 1 1 calc R U . . .
H12B H 0.9414 0.4583 0.3976 0.033 Uiso 1 1 calc R U . . .
H12C H 0.8558 0.4560 0.3724 0.033 Uiso 1 1 calc R U . . .
C13 C 0.93209(10) 0.40410(11) 0.50547(9) 0.0223(4) Uani 1 1 d . . . . .
H13A H 0.9783 0.4301 0.5207 0.033 Uiso 1 1 calc R U . . .
H13B H 0.9375 0.3670 0.5404 0.033 Uiso 1 1 calc R U . . .
H13C H 0.8942 0.4392 0.5004 0.033 Uiso 1 1 calc R U . . .
C14 C 0.79514(11) 0.11195(11) 0.50842(9) 0.0240(4) Uani 1 1 d . . . . .
H14A H 0.7507 0.0939 0.5083 0.036 Uiso 1 1 calc R U . . .
H14B H 0.8256 0.1367 0.5530 0.036 Uiso 1 1 calc R U . . .
H14C H 0.8220 0.0705 0.5027 0.036 Uiso 1 1 calc R U . . .
C15 C 0.80447(10) 0.29461(11) 0.24664(9) 0.0187(4) Uani 1 1 d . . . . .
H15A H 0.7972(11) 0.3395(12) 0.2624(10) 0.022 Uiso 1 1 d . U . . .
H15B H 0.8522(12) 0.2826(11) 0.2600(11) 0.022 Uiso 1 1 d . U . . .
C16 C 0.74803(9) 0.25840(10) 0.19317(9) 0.0151(3) Uani 1 1 d . . . . .
C17 C 0.67250(9) 0.27228(9) 0.17036(8) 0.0142(3) Uani 1 1 d . . . . .
H17 H 0.6398 0.2305 0.1442 0.017 Uiso 1 1 calc R U . . .
C18 C 0.63557(9) 0.33329(9) 0.18132(8) 0.0139(3) Uani 1 1 d . . . . .
C19 C 0.66667(10) 0.38778(10) 0.23067(9) 0.0167(4) Uani 1 1 d . . . . .
H19A H 0.6384(11) 0.4247(11) 0.2365(10) 0.020 Uiso 1 1 d . U . . .
H19B H 0.7155(11) 0.3975(11) 0.2513(10) 0.020 Uiso 1 1 d . U . . .
C20 C 0.55251(9) 0.33603(10) 0.13120(9) 0.0176(4) Uani 1 1 d . . . . .
C21 C 0.51376(9) 0.26261(10) 0.12477(10) 0.0202(4) Uani 1 1 d . . . . .
H21A H 0.4628 0.2668 0.0890 0.030 Uiso 1 1 calc R U . . .
H21B H 0.5162 0.2501 0.1700 0.030 Uiso 1 1 calc R U . . .
H21C H 0.5376 0.2241 0.1112 0.030 Uiso 1 1 calc R U . . .
C22 C 0.54444(10) 0.35799(11) 0.05903(10) 0.0255(4) Uani 1 1 d . . . . .
H22A H 0.5682 0.3212 0.0436 0.038 Uiso 1 1 calc R U . . .
H22B H 0.5672 0.4060 0.0626 0.038 Uiso 1 1 calc R U . . .
H22C H 0.4927 0.3608 0.0250 0.038 Uiso 1 1 calc R U . . .
C23 C 0.51307(10) 0.39303(11) 0.15280(11) 0.0280(5) Uani 1 1 d . . . . .
H23A H 0.5333 0.4418 0.1536 0.042 Uiso 1 1 calc R U . . .
H23B H 0.5193 0.3811 0.1996 0.042 Uiso 1 1 calc R U . . .
H23C H 0.4612 0.3928 0.1191 0.042 Uiso 1 1 calc R U . . .
C24 C 0.76616(10) 0.19678(10) 0.15433(9) 0.0186(4) Uani 1 1 d . . . . .
C25 C 0.83951(11) 0.16023(13) 0.20050(12) 0.0365(5) Uani 1 1 d . . . . .
H25A H 0.8469 0.1195 0.1748 0.055 Uiso 1 1 calc R U . . .
H25B H 0.8400 0.1415 0.2433 0.055 Uiso 1 1 calc R U . . .
H25C H 0.8786 0.1963 0.2130 0.055 Uiso 1 1 calc R U . . .
C26 C 0.70904(11) 0.13517(11) 0.12612(11) 0.0251(4) Uani 1 1 d . . . . .
H26A H 0.6631 0.1549 0.0895 0.038 Uiso 1 1 calc R U . . .
H26B H 0.7014 0.1155 0.1644 0.038 Uiso 1 1 calc R U . . .
H26C H 0.7262 0.0959 0.1065 0.038 Uiso 1 1 calc R U . . .
C27 C 0.76964(14) 0.23399(13) 0.09226(11) 0.0359(5) Uani 1 1 d . . . . .
H27A H 0.7817 0.1974 0.0661 0.054 Uiso 1 1 calc R U . . .
H27B H 0.8071 0.2723 0.1097 0.054 Uiso 1 1 calc R U . . .
H27C H 0.7224 0.2561 0.0614 0.054 Uiso 1 1 calc R U . . .
C28 C 0.85865(9) 0.06070(10) 0.37812(10) 0.0220(4) Uani 1 1 d . . . . .
H28A H 0.8806 0.0179 0.3678 0.033 Uiso 1 1 calc R U . . .
H28B H 0.8753 0.0633 0.4287 0.033 Uiso 1 1 calc R U . . .
H28C H 0.8731 0.1055 0.3627 0.033 Uiso 1 1 calc R U . . .
C29 C 0.72975(10) -0.02881(10) 0.36594(10) 0.0216(4) Uani 1 1 d . . . . .
H29A H 0.6777 -0.0381 0.3364 0.032 Uiso 1 1 calc R U . . .
H29B H 0.7391 -0.0186 0.4140 0.032 Uiso 1 1 calc R U . . .
H29C H 0.7576 -0.0721 0.3657 0.032 Uiso 1 1 calc R U . . .
C30 C 0.58304(10) 0.11199(11) 0.35767(10) 0.0232(4) Uani 1 1 d . . . . .
H30A H 0.5309 0.1231 0.3337 0.035 Uiso 1 1 calc R U . . .
H30B H 0.6069 0.1411 0.4008 0.035 Uiso 1 1 calc R U . . .
H30C H 0.5902 0.0596 0.3693 0.035 Uiso 1 1 calc R U . . .
C31 C 0.57618(10) 0.08101(10) 0.21684(9) 0.0207(4) Uani 1 1 d . . . . .
H31A H 0.5240 0.0919 0.1943 0.031 Uiso 1 1 calc R U . . .
H31B H 0.5838 0.0285 0.2278 0.031 Uiso 1 1 calc R U . . .
H31C H 0.5960 0.0941 0.1851 0.031 Uiso 1 1 calc R U . . .
C32 C 0.41996(9) 0.73723(10) 0.18561(9) 0.0156(3) Uani 1 1 d . . . . .
H32 H 0.4091 0.7531 0.1373 0.019 Uiso 1 1 calc R U . . .
C33 C 0.41607(9) 0.66286(9) 0.19651(9) 0.0140(3) Uani 1 1 d . . . . .
C34 C 0.41219(9) 0.63466(9) 0.25682(9) 0.0142(3) Uani 1 1 d . . . . .
H34 H 0.3973 0.5821 0.2547 0.017 Uiso 1 1 calc R U . . .
C35 C 0.43112(8) 0.67327(9) 0.32135(9) 0.0137(3) Uani 1 1 d . . . . .
C36 C 0.43252(9) 0.74916(9) 0.32547(9) 0.0147(3) Uani 1 1 d . . . . .
H36 H 0.4306 0.7722 0.3667 0.018 Uiso 1 1 calc R U . . .
C37 C 0.45138(9) 0.62336(10) 0.38612(9) 0.0174(4) Uani 1 1 d . . . . .
C38 C 0.52666(10) 0.59124(12) 0.40500(11) 0.0275(4) Uani 1 1 d . . . . .
H38A H 0.5236 0.5617 0.3658 0.041 Uiso 1 1 calc R U . . .
H38B H 0.5429 0.5602 0.4468 0.041 Uiso 1 1 calc R U . . .
H38C H 0.5615 0.6313 0.4145 0.041 Uiso 1 1 calc R U . . .
C39 C 0.39837(11) 0.55908(11) 0.37296(10) 0.0256(4) Uani 1 1 d . . . . .
H39A H 0.3504 0.5784 0.3625 0.038 Uiso 1 1 calc R U . . .
H39B H 0.4166 0.5280 0.4149 0.038 Uiso 1 1 calc R U . . .
H39C H 0.3944 0.5299 0.3332 0.038 Uiso 1 1 calc R U . . .
C40 C 0.45689(11) 0.66603(11) 0.44970(9) 0.0238(4) Uani 1 1 d . . . . .
H40A H 0.4944 0.7040 0.4629 0.036 Uiso 1 1 calc R U . . .
H40B H 0.4699 0.6322 0.4891 0.036 Uiso 1 1 calc R U . . .
H40C H 0.4100 0.6891 0.4378 0.036 Uiso 1 1 calc R U . . .
C41 C 0.41247(9) 0.60739(10) 0.14057(9) 0.0168(4) Uani 1 1 d . . . . .
C42 C 0.48628(10) 0.60830(11) 0.14086(11) 0.0233(4) Uani 1 1 d . . . . .
H42A H 0.4847 0.5753 0.1043 0.035 Uiso 1 1 calc R U . . .
H42B H 0.5242 0.5919 0.1867 0.035 Uiso 1 1 calc R U . . .
H42C H 0.4971 0.6583 0.1318 0.035 Uiso 1 1 calc R U . . .
C43 C 0.39646(10) 0.52841(10) 0.15329(10) 0.0228(4) Uani 1 1 d . . . . .
H43A H 0.3500 0.5268 0.1546 0.034 Uiso 1 1 calc R U . . .
H43B H 0.4354 0.5109 0.1981 0.034 Uiso 1 1 calc R U . . .
H43C H 0.3937 0.4969 0.1153 0.034 Uiso 1 1 calc R U . . .
C44 C 0.35339(11) 0.63025(12) 0.06721(10) 0.0265(4) Uani 1 1 d . . . . .
H44A H 0.3653 0.6786 0.0554 0.040 Uiso 1 1 calc R U . . .
H44B H 0.3062 0.6327 0.0670 0.040 Uiso 1 1 calc R U . . .
H44C H 0.3510 0.5940 0.0326 0.040 Uiso 1 1 calc R U . . .
C45 C 0.52248(10) 0.88398(10) 0.28112(11) 0.0241(4) Uani 1 1 d . . . . .
H45A H 0.5685 0.8568 0.3029 0.036 Uiso 1 1 calc R U . . .
H45B H 0.5222 0.9208 0.3141 0.036 Uiso 1 1 calc R U . . .
H45C H 0.5173 0.9086 0.2386 0.036 Uiso 1 1 calc R U . . .
C46 C 0.25112(10) 0.69998(13) 0.29270(10) 0.0228(4) Uani 1 1 d . . . . .
H46A H 0.2672(11) 0.6539(13) 0.2884(11) 0.027 Uiso 1 1 d . U . . .
H46B H 0.2650(12) 0.7120(12) 0.3388(12) 0.027 Uiso 1 1 d . U . . .
C47 C 0.19430(9) 0.73412(10) 0.23778(9) 0.0182(4) Uani 1 1 d . . . . .
C48 C 0.17108(9) 0.71972(10) 0.16534(9) 0.0159(3) Uani 1 1 d . . . . .
H48 H 0.1423 0.7602 0.1328 0.019 Uiso 1 1 calc R U . . .
C49 C 0.18123(9) 0.65595(10) 0.13129(9) 0.0156(3) Uani 1 1 d . . . . .
C50 C 0.23142(10) 0.60165(10) 0.16265(10) 0.0178(4) Uani 1 1 d . . . . .
H50A H 0.2344(11) 0.5618(12) 0.1363(11) 0.021 Uiso 1 1 d . U . . .
H50B H 0.2570(11) 0.5954(11) 0.2101(11) 0.021 Uiso 1 1 d . U . . .
C52 C 0.13531(11) 0.71823(12) 0.01181(10) 0.0267(4) Uani 1 1 d . . . . .
H52A H 0.1840 0.7196 0.0154 0.040 Uiso 1 1 calc R U . . .
H52B H 0.1273 0.7630 0.0325 0.040 Uiso 1 1 calc R U . . .
H52C H 0.0988 0.7151 -0.0376 0.040 Uiso 1 1 calc R U . . .
C51 C 0.12875(10) 0.65107(11) 0.05116(9) 0.0212(4) Uani 1 1 d . . . . .
C53 C 0.14143(12) 0.58313(12) 0.01643(11) 0.0310(5) Uani 1 1 d . . . . .
H53A H 0.1062 0.5827 -0.0335 0.047 Uiso 1 1 calc R U . . .
H53B H 0.1354 0.5387 0.0388 0.047 Uiso 1 1 calc R U . . .
H53C H 0.1909 0.5845 0.0218 0.047 Uiso 1 1 calc R U . . .
C54 C 0.05094(10) 0.64554(12) 0.04257(10) 0.0277(5) Uani 1 1 d . . . . .
H54A H 0.0162 0.6397 -0.0072 0.042 Uiso 1 1 calc R U . . .
H54B H 0.0395 0.6903 0.0606 0.042 Uiso 1 1 calc R U . . .
H54C H 0.0477 0.6030 0.0688 0.042 Uiso 1 1 calc R U . . .
C55 C 0.15191(12) 0.79425(12) 0.25459(12) 0.0309(5) Uani 1 1 d . U . . .
C57 C 0.11923(12) 0.85457(12) 0.19978(12) 0.0350(5) Uani 1 1 d . . . . .
H57A H 0.1581 0.8798 0.1947 0.052 Uiso 1 1 calc R U . . .
H57B H 0.0936 0.8899 0.2146 0.052 Uiso 1 1 calc R U . . .
H57C H 0.0849 0.8329 0.1548 0.052 Uiso 1 1 calc R U . . .
C59 C 0.39243(12) 0.92758(12) 0.35622(10) 0.0325(5) Uani 1 1 d . . . . .
H59A H 0.3745 0.8841 0.3701 0.049 Uiso 1 1 calc R U . . .
H59B H 0.3872 0.9709 0.3805 0.049 Uiso 1 1 calc R U . . .
H59C H 0.4438 0.9207 0.3689 0.049 Uiso 1 1 calc R U . . .
C61 C 0.37232(11) 1.02545(11) 0.23480(12) 0.0299(5) Uani 1 1 d . . . . .
H61A H 0.3412 1.0360 0.1850 0.045 Uiso 1 1 calc R U . . .
H61B H 0.4224 1.0176 0.2433 0.045 Uiso 1 1 calc R U . . .
H61C H 0.3709 1.0670 0.2630 0.045 Uiso 1 1 calc R U . . .
C62 C 0.21249(10) 0.91960(11) 0.08517(10) 0.0236(4) Uani 1 1 d . . . . .
H62A H 0.1890 0.9150 0.0340 0.035 Uiso 1 1 calc R U . . .
H62B H 0.2226 0.9715 0.0983 0.035 Uiso 1 1 calc R U . . .
H62C H 0.1802 0.9000 0.1027 0.035 Uiso 1 1 calc R U . . .
C63 C 0.35522(11) 0.89699(12) 0.08241(10) 0.0256(4) Uani 1 1 d . . . . .
H63A H 0.3303 0.8842 0.0325 0.038 Uiso 1 1 calc R U . . .
H63B H 0.4025 0.8723 0.1052 0.038 Uiso 1 1 calc R U . . .
H63C H 0.3624 0.9503 0.0875 0.038 Uiso 1 1 calc R U . . .
N1 N 0.71731(7) 0.13329(8) 0.33804(7) 0.0120(3) Uani 1 1 d . . . . .
N2 N 0.34434(7) 0.86391(8) 0.21465(7) 0.0139(3) Uani 1 1 d . . . . .
Al1 Al 0.76937(3) 0.18137(3) 0.43100(3) 0.01309(10) Uani 1 1 d . . . . .
Al2 Al 0.44115(3) 0.81539(3) 0.25644(3) 0.01365(10) Uani 1 1 d . . . . .
Si1 Si 0.75796(3) 0.05192(3) 0.33113(2) 0.01370(9) Uani 1 1 d . . . . .
Si2 Si 0.62325(2) 0.13522(3) 0.29911(2) 0.01407(10) Uani 1 1 d . . . . .
Si3 Si 0.29909(3) 0.86711(3) 0.12409(2) 0.01548(10) Uani 1 1 d . . . . .
Si4 Si 0.33877(3) 0.94106(3) 0.25967(3) 0.01736(10) Uani 1 1 d . . . . .
Y1 Y 0.72240(2) 0.26592(2) 0.30651(2) 0.01037(4) Uani 1 1 d . . . . .
Y2 Y 0.31119(2) 0.72951(2) 0.21294(2) 0.01136(4) Uani 1 1 d . . . . .
C58 C 0.0794(5) 0.7512(4) 0.2436(6) 0.0355(19) Uani 0.54(2) 1 d . . P A 1
H58A H 0.0531 0.7335 0.1951 0.053 Uiso 0.54(2) 1 calc R U P A 1
H58B H 0.0481 0.7847 0.2530 0.053 Uiso 0.54(2) 1 calc R U P A 1
H58C H 0.0929 0.7095 0.2758 0.053 Uiso 0.54(2) 1 calc R U P A 1
C56 C 0.1871(7) 0.8281(6) 0.3217(5) 0.039(2) Uani 0.54(2) 1 d . . P A 1
H56A H 0.2334 0.8493 0.3290 0.058 Uiso 0.54(2) 1 calc R U P A 1
H56B H 0.1962 0.7912 0.3580 0.058 Uiso 0.54(2) 1 calc R U P A 1
H56C H 0.1559 0.8670 0.3243 0.058 Uiso 0.54(2) 1 calc R U P A 1
C58A C 0.1047(9) 0.7558(5) 0.2794(12) 0.055(3) Uani 0.46(2) 1 d . U P A 2
H58D H 0.0695 0.7249 0.2416 0.083 Uiso 0.46(2) 1 calc R U P A 2
H58E H 0.0788 0.7922 0.2928 0.083 Uiso 0.46(2) 1 calc R U P A 2
H58F H 0.1350 0.7251 0.3200 0.083 Uiso 0.46(2) 1 calc R U P A 2
C56A C 0.2144(8) 0.8374(7) 0.3274(7) 0.044(2) Uani 0.46(2) 1 d . U P A 2
H56D H 0.2547 0.8544 0.3195 0.066 Uiso 0.46(2) 1 calc R U P A 2
H56E H 0.2330 0.8031 0.3670 0.066 Uiso 0.46(2) 1 calc R U P A 2
H56F H 0.1918 0.8795 0.3378 0.066 Uiso 0.46(2) 1 calc R U P A 2


_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 1.382(2) . ?
C1 Al1 1.9794(18) . ?
C1 Y1 2.5798(17) . ?
C1 H1 1.0000 . ?
C2 C3 1.438(2) . ?
C2 C6 1.549(2) . ?
C2 Y1 2.6930(16) . ?
C3 C4 1.442(2) . ?
C3 Y1 2.5490(16) . ?
C3 H3 1.0000 . ?
C4 C5 1.383(2) . ?
C4 C10 1.557(2) . ?
C4 Y1 2.7050(16) . ?
C5 Al1 2.0014(18) . ?
C5 Y1 2.5671(16) . ?
C5 H5 1.0000 . ?
C6 C9 1.527(3) . ?
C6 C8 1.535(3) . ?
C6 C7 1.539(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C11 1.532(2) . ?
C10 C12 1.536(2) . ?
C10 C13 1.542(2) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Al1 1.9591(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.370(3) . ?
C15 Y1 2.6310(18) . ?
C15 H15A 0.92(2) . ?
C15 H15B 0.92(2) . ?
C16 C17 1.432(2) . ?
C16 C24 1.549(2) . ?
C16 Y1 2.7396(17) . ?
C17 C18 1.432(2) . ?
C17 Y1 2.6210(16) . ?
C17 H17 1.0000 . ?
C18 C19 1.376(2) . ?
C18 C20 1.552(2) . ?
C18 Y1 2.7388(16) . ?
C19 Y1 2.6779(18) . ?
C19 H19A 0.94(2) . ?
C19 H19B 0.92(2) . ?
C20 C23 1.525(3) . ?
C20 C21 1.533(2) . ?
C20 C22 1.539(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.530(3) . ?
C24 C27 1.533(3) . ?
C24 C26 1.538(3) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si1 1.8586(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.8661(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si2 1.8616(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si2 1.8597(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.383(2) . ?
C32 Al2 1.9813(18) . ?
C32 Y2 2.5957(17) . ?
C32 H32 1.0000 . ?
C33 C34 1.436(2) . ?
C33 C41 1.549(2) . ?
C33 Y2 2.6615(16) . ?
C34 C35 1.441(2) . ?
C34 Y2 2.5363(16) . ?
C34 H34 1.0000 . ?
C35 C36 1.384(2) . ?
C35 C37 1.551(2) . ?
C35 Y2 2.6992(16) . ?
C36 Al2 1.9891(18) . ?
C36 Y2 2.5811(17) . ?
C36 H36 1.0000 . ?
C37 C40 1.534(3) . ?
C37 C38 1.538(2) . ?
C37 C39 1.541(3) . ?
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 . ?
C41 C43 1.530(3) . ?
C41 C42 1.533(2) . ?
C41 C44 1.539(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 Al2 1.9655(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.370(3) . ?
C46 Y2 2.6126(19) . ?
C46 H46A 0.92(2) . ?
C46 H46B 0.92(2) . ?
C47 C48 1.428(2) . ?
C47 C55 1.551(3) . ?
C47 Y2 2.7254(17) . ?
C48 C49 1.442(2) . ?
C48 Y2 2.6042(16) . ?
C48 H48 1.0000 . ?
C49 C50 1.365(2) . ?
C49 C51 1.557(2) . ?
C49 Y2 2.7841(16) . ?
C50 Y2 2.7689(18) . ?
C50 H50A 0.94(2) . ?
C50 H50B 0.91(2) . ?
C52 C51 1.531(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 C53 1.532(3) . ?
C51 C54 1.544(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.421(10) . ?
C55 C58A 1.493(9) . ?
C55 C57 1.522(3) . ?
C55 C58 1.616(8) . ?
C55 C56A 1.693(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 Si4 1.863(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 Si4 1.867(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 Si3 1.8571(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 Si3 1.858(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
N1 Si2 1.7316(14) . ?
N1 Si1 1.7466(14) . ?
N1 Al1 1.9827(14) . ?
N1 Y1 2.5246(14) . ?
N2 Si3 1.7285(15) . ?
N2 Si4 1.7424(15) . ?
N2 Al2 1.9877(15) . ?
N2 Y2 2.5382(14) . ?
Al1 Y1 2.8437(5) . ?
Al2 Y2 2.8745(5) . ?
Si1 H1A 1.412(19) . ?
Si2 Y1 3.1042(5) . ?
Si2 H2 1.462(19) . ?
Si3 Y2 3.0929(5) . ?
Si3 H3A 1.47(2) . ?
Si4 H4 1.40(2) . ?
Y1 H2 2.346(19) . ?
Y1 H15A 2.55(2) . ?
Y2 H3A 2.35(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?

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 Al1 125.44(13) . . ?
C2 C1 Y1 79.39(10) . . ?
Al1 C1 Y1 75.91(6) . . ?
C2 C1 H1 117.3 . . ?
Al1 C1 H1 117.3 . . ?
Y1 C1 H1 117.3 . . ?
C1 C2 C3 122.64(15) . . ?
C1 C2 C6 119.56(15) . . ?
C3 C2 C6 117.80(15) . . ?
C1 C2 Y1 70.32(9) . . ?
C3 C2 Y1 68.63(9) . . ?
C6 C2 Y1 137.39(11) . . ?
C2 C3 C4 125.80(15) . . ?
C2 C3 Y1 79.69(9) . . ?
C4 C3 Y1 80.14(9) . . ?
C2 C3 H3 117.0 . . ?
C4 C3 H3 117.0 . . ?
Y1 C3 H3 117.0 . . ?
C5 C4 C3 122.35(15) . . ?
C5 C4 C10 123.36(15) . . ?
C3 C4 C10 114.28(15) . . ?
C5 C4 Y1 69.34(9) . . ?
C3 C4 Y1 68.18(9) . . ?
C10 C4 Y1 139.76(11) . . ?
C4 C5 Al1 124.57(13) . . ?
C4 C5 Y1 80.38(10) . . ?
Al1 C5 Y1 75.87(5) . . ?
C4 C5 H5 117.7 . . ?
Al1 C5 H5 117.7 . . ?
Y1 C5 H5 117.7 . . ?
C9 C6 C8 108.03(15) . . ?
C9 C6 C7 107.68(16) . . ?
C8 C6 C7 109.33(16) . . ?
C9 C6 C2 114.27(15) . . ?
C8 C6 C2 106.10(15) . . ?
C7 C6 C2 111.32(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 107.09(15) . . ?
C11 C10 C13 108.55(14) . . ?
C12 C10 C13 107.89(15) . . ?
C11 C10 C4 112.39(14) . . ?
C12 C10 C4 114.41(14) . . ?
C13 C10 C4 106.31(14) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Y1 79.66(11) . . ?
C16 C15 H15A 120.7(13) . . ?
Y1 C15 H15A 74.9(13) . . ?
C16 C15 H15B 121.5(13) . . ?
Y1 C15 H15B 130.6(13) . . ?
H15A C15 H15B 115.7(18) . . ?
C15 C16 C17 125.08(17) . . ?
C15 C16 C24 118.33(16) . . ?
C17 C16 C24 116.58(15) . . ?
C15 C16 Y1 70.87(10) . . ?
C17 C16 Y1 69.98(9) . . ?
C24 C16 Y1 135.86(11) . . ?
C18 C17 C16 131.86(16) . . ?
C18 C17 Y1 79.10(9) . . ?
C16 C17 Y1 79.13(9) . . ?
C18 C17 H17 114.0 . . ?
C16 C17 H17 114.0 . . ?
Y1 C17 H17 114.0 . . ?
C19 C18 C17 126.37(16) . . ?
C19 C18 C20 118.90(15) . . ?
C17 C18 C20 114.74(14) . . ?
C19 C18 Y1 72.84(10) . . ?
C17 C18 Y1 70.01(9) . . ?
C20 C18 Y1 135.01(11) . . ?
C18 C19 Y1 77.76(10) . . ?
C18 C19 H19A 121.5(12) . . ?
Y1 C19 H19A 129.0(12) . . ?
C18 C19 H19B 121.9(13) . . ?
Y1 C19 H19B 78.3(13) . . ?
H19A C19 H19B 114.8(18) . . ?
C23 C20 C21 106.61(15) . . ?
C23 C20 C22 108.24(16) . . ?
C21 C20 C22 109.32(15) . . ?
C23 C20 C18 113.07(15) . . ?
C21 C20 C18 113.68(14) . . ?
C22 C20 C18 105.79(14) . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C27 108.71(17) . . ?
C25 C24 C26 106.92(17) . . ?
C27 C24 C26 108.67(16) . . ?
C25 C24 C16 112.57(15) . . ?
C27 C24 C16 106.01(15) . . ?
C26 C24 C16 113.83(15) . . ?
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 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Al2 125.56(13) . . ?
C33 C32 Y2 77.39(10) . . ?
Al2 C32 Y2 76.50(6) . . ?
C33 C32 H32 117.2 . . ?
Al2 C32 H32 117.2 . . ?
Y2 C32 H32 117.2 . . ?
C32 C33 C34 122.46(16) . . ?
C32 C33 C41 119.41(15) . . ?
C34 C33 C41 118.08(15) . . ?
C32 C33 Y2 72.13(10) . . ?
C34 C33 Y2 69.21(9) . . ?
C41 C33 Y2 131.11(10) . . ?
C33 C34 C35 126.57(15) . . ?
C33 C34 Y2 78.83(10) . . ?
C35 C34 Y2 80.37(9) . . ?
C33 C34 H34 116.7 . . ?
C35 C34 H34 116.7 . . ?
Y2 C34 H34 116.7 . . ?
C36 C35 C34 122.50(16) . . ?
C36 C35 C37 122.57(15) . . ?
C34 C35 C37 114.92(15) . . ?
C36 C35 Y2 70.13(9) . . ?
C34 C35 Y2 67.88(9) . . ?
C37 C35 Y2 138.99(11) . . ?
C35 C36 Al2 124.32(13) . . ?
C35 C36 Y2 79.58(10) . . ?
Al2 C36 Y2 76.74(6) . . ?
C35 C36 H36 117.8 . . ?
Al2 C36 H36 117.8 . . ?
Y2 C36 H36 117.8 . . ?
C40 C37 C38 108.37(15) . . ?
C40 C37 C39 107.29(15) . . ?
C38 C37 C39 108.21(16) . . ?
C40 C37 C35 112.61(15) . . ?
C38 C37 C35 105.98(14) . . ?
C39 C37 C35 114.18(14) . . ?
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 . . ?
C43 C41 C42 108.14(15) . . ?
C43 C41 C44 107.61(15) . . ?
C42 C41 C44 108.53(15) . . ?
C43 C41 C33 114.10(15) . . ?
C42 C41 C33 107.86(14) . . ?
C44 C41 C33 110.45(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Al2 C45 H45A 109.5 . . ?
Al2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Al2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 Y2 79.73(11) . . ?
C47 C46 H46A 122.2(13) . . ?
Y2 C46 H46A 79.3(14) . . ?
C47 C46 H46B 122.2(14) . . ?
Y2 C46 H46B 131.0(14) . . ?
H46A C46 H46B 112.2(19) . . ?
C46 C47 C48 125.22(17) . . ?
C46 C47 C55 118.20(17) . . ?
C48 C47 C55 116.58(16) . . ?
C46 C47 Y2 70.61(10) . . ?
C48 C47 Y2 69.82(9) . . ?
C55 C47 Y2 136.45(13) . . ?
C47 C48 C49 130.59(16) . . ?
C47 C48 Y2 79.20(10) . . ?
C49 C48 Y2 81.51(10) . . ?
C47 C48 H48 114.7 . . ?
C49 C48 H48 114.7 . . ?
Y2 C48 H48 114.7 . . ?
C50 C49 C48 126.23(16) . . ?
C50 C49 C51 119.04(17) . . ?
C48 C49 C51 114.72(15) . . ?
C50 C49 Y2 75.15(10) . . ?
C48 C49 Y2 67.69(9) . . ?
C51 C49 Y2 134.36(11) . . ?
C49 C50 Y2 76.39(10) . . ?
C49 C50 H50A 120.6(12) . . ?
Y2 C50 H50A 133.4(12) . . ?
C49 C50 H50B 123.8(13) . . ?
Y2 C50 H50B 74.8(13) . . ?
H50A C50 H50B 114.3(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C52 C51 C53 107.05(16) . . ?
C52 C51 C54 110.25(16) . . ?
C53 C51 C54 107.42(16) . . ?
C52 C51 C49 111.87(15) . . ?
C53 C51 C49 113.43(16) . . ?
C54 C51 C49 106.75(15) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C57 108.0(5) . . ?
C58A C55 C57 119.1(7) . . ?
C56 C55 C47 117.8(4) . . ?
C58A C55 C47 107.1(4) . . ?
C57 C55 C47 115.07(17) . . ?
C56 C55 C58 111.1(4) . . ?
C57 C55 C58 100.9(3) . . ?
C47 C55 C58 102.6(3) . . ?
C58A C55 C56A 103.5(7) . . ?
C57 C55 C56A 104.9(5) . . ?
C47 C55 C56A 105.7(6) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C63 H63A 109.5 . . ?
Si3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 N1 Si1 117.27(8) . . ?
Si2 N1 Al1 116.13(8) . . ?
Si1 N1 Al1 113.81(7) . . ?
Si2 N1 Y1 91.73(6) . . ?
Si1 N1 Y1 134.86(7) . . ?
Al1 N1 Y1 77.20(5) . . ?
Si3 N2 Si4 117.39(8) . . ?
Si3 N2 Al2 115.36(8) . . ?
Si4 N2 Al2 115.02(7) . . ?
Si3 N2 Y2 90.89(6) . . ?
Si4 N2 Y2 134.18(7) . . ?
Al2 N2 Y2 77.81(5) . . ?
C14 Al1 C1 121.65(8) . . ?
C14 Al1 N1 112.34(7) . . ?
C1 Al1 N1 98.92(7) . . ?
C14 Al1 C5 123.67(8) . . ?
C1 Al1 C5 94.00(7) . . ?
N1 Al1 C5 101.79(7) . . ?
C14 Al1 Y1 172.29(6) . . ?
C1 Al1 Y1 61.63(5) . . ?
N1 Al1 Y1 59.97(4) . . ?
C5 Al1 Y1 61.09(5) . . ?
C45 Al2 C32 121.21(8) . . ?
C45 Al2 N2 113.68(7) . . ?
C32 Al2 N2 99.01(7) . . ?
C45 Al2 C36 123.38(8) . . ?
C32 Al2 C36 94.41(7) . . ?
N2 Al2 C36 100.48(7) . . ?
C45 Al2 Y2 173.30(6) . . ?
C32 Al2 Y2 61.41(5) . . ?
N2 Al2 Y2 59.67(4) . . ?
C36 Al2 Y2 60.92(5) . . ?
N1 Si1 C28 110.34(8) . . ?
N1 Si1 C29 112.20(8) . . ?
C28 Si1 C29 109.55(9) . . ?
N1 Si1 H1A 108.8(8) . . ?
C28 Si1 H1A 107.4(8) . . ?
C29 Si1 H1A 108.4(8) . . ?
N1 Si2 C31 115.04(8) . . ?
N1 Si2 C30 115.52(8) . . ?
C31 Si2 C30 108.93(9) . . ?
N1 Si2 Y1 54.38(5) . . ?
C31 Si2 Y1 119.77(6) . . ?
C30 Si2 Y1 129.65(6) . . ?
N1 Si2 H2 100.6(7) . . ?
C31 Si2 H2 105.8(7) . . ?
C30 Si2 H2 110.1(7) . . ?
Y1 Si2 H2 46.3(7) . . ?
N2 Si3 C62 115.39(8) . . ?
N2 Si3 C63 115.09(8) . . ?
C62 Si3 C63 109.08(9) . . ?
N2 Si3 Y2 55.14(5) . . ?
C62 Si3 Y2 118.53(7) . . ?
C63 Si3 Y2 130.55(7) . . ?
N2 Si3 H3A 101.9(8) . . ?
C62 Si3 H3A 103.7(8) . . ?
C63 Si3 H3A 110.8(8) . . ?
Y2 Si3 H3A 46.9(8) . . ?
N2 Si4 C59 110.85(8) . . ?
N2 Si4 C61 111.84(9) . . ?
C59 Si4 C61 108.71(10) . . ?
N2 Si4 H4 110.0(9) . . ?
C59 Si4 H4 107.7(8) . . ?
C61 Si4 H4 107.6(8) . . ?
N1 Y1 C3 119.55(5) . . ?
N1 Y1 C5 74.77(5) . . ?
C3 Y1 C5 57.87(5) . . ?
N1 Y1 C1 72.29(5) . . ?
C3 Y1 C1 57.67(5) . . ?
C5 Y1 C1 68.90(5) . . ?
N1 Y1 C17 107.44(5) . . ?
C3 Y1 C17 132.86(5) . . ?
C5 Y1 C17 139.95(5) . . ?
C1 Y1 C17 150.95(5) . . ?
N1 Y1 C15 116.16(6) . . ?
C3 Y1 C15 96.86(6) . . ?
C5 Y1 C15 85.96(6) . . ?
C1 Y1 C15 150.85(6) . . ?
C17 Y1 C15 56.52(5) . . ?
N1 Y1 C19 153.71(5) . . ?
C3 Y1 C19 80.50(5) . . ?
C5 Y1 C19 131.35(5) . . ?
C1 Y1 C19 111.02(6) . . ?
C17 Y1 C19 56.43(5) . . ?
C15 Y1 C19 74.35(6) . . ?
N1 Y1 C2 102.02(5) . . ?
C3 Y1 C2 31.68(5) . . ?
C5 Y1 C2 71.17(5) . . ?
C1 Y1 C2 30.29(5) . . ?
C17 Y1 C2 141.77(5) . . ?
C15 Y1 C2 128.19(6) . . ?
C19 Y1 C2 86.80(5) . . ?
N1 Y1 C4 103.96(5) . . ?
C3 Y1 C4 31.68(5) . . ?
C5 Y1 C4 30.28(5) . . ?
C1 Y1 C4 70.74(5) . . ?
C17 Y1 C4 134.31(5) . . ?
C15 Y1 C4 80.11(5) . . ?
C19 Y1 C4 101.57(5) . . ?
C2 Y1 C4 56.70(5) . . ?
N1 Y1 C18 127.07(5) . . ?
C3 Y1 C18 109.86(5) . . ?
C5 Y1 C18 154.60(5) . . ?
C1 Y1 C18 126.18(5) . . ?
C17 Y1 C18 30.89(5) . . ?
C15 Y1 C18 72.95(5) . . ?
C19 Y1 C18 29.40(5) . . ?
C2 Y1 C18 110.92(5) . . ?
C4 Y1 C18 128.60(5) . . ?
N1 Y1 C16 104.06(5) . . ?
C3 Y1 C16 124.43(5) . . ?
C5 Y1 C16 109.06(5) . . ?
C1 Y1 C16 176.09(5) . . ?
C17 Y1 C16 30.89(5) . . ?
C15 Y1 C16 29.47(5) . . ?
C19 Y1 C16 72.86(5) . . ?
C2 Y1 C16 152.94(5) . . ?
C4 Y1 C16 109.31(5) . . ?
C18 Y1 C16 57.03(5) . . ?
N1 Y1 Al1 42.83(3) . . ?
C3 Y1 Al1 76.77(4) . . ?
C5 Y1 Al1 43.04(4) . . ?
C1 Y1 Al1 42.46(4) . . ?
C17 Y1 Al1 149.74(4) . . ?
C15 Y1 Al1 123.80(4) . . ?
C19 Y1 Al1 152.28(4) . . ?
C2 Y1 Al1 65.55(4) . . ?
C4 Y1 Al1 65.65(4) . . ?
C18 Y1 Al1 161.99(4) . . ?
C16 Y1 Al1 133.79(4) . . ?
N1 Y1 H2 60.6(5) . . ?
C3 Y1 H2 120.9(5) . . ?
C5 Y1 H2 126.3(5) . . ?
C1 Y1 H2 70.1(5) . . ?
C17 Y1 H2 84.3(5) . . ?
C15 Y1 H2 139.0(5) . . ?
C19 Y1 H2 95.2(5) . . ?
C2 Y1 H2 89.5(5) . . ?
C4 Y1 H2 140.7(5) . . ?
C18 Y1 H2 79.0(5) . . ?
C16 Y1 H2 109.5(5) . . ?
Al1 Y1 H2 83.2(5) . . ?
N1 Y1 H15A 135.5(5) . . ?
C3 Y1 H15A 80.0(5) . . ?
C5 Y1 H15A 86.8(4) . . ?
C1 Y1 H15A 137.6(5) . . ?
C17 Y1 H15A 63.2(5) . . ?
C15 Y1 H15A 20.5(5) . . ?
C19 Y1 H15A 60.1(5) . . ?
C2 Y1 H15A 109.9(5) . . ?
C4 Y1 H15A 71.1(5) . . ?
C18 Y1 H15A 68.4(4) . . ?
C16 Y1 H15A 44.4(5) . . ?
Al1 Y1 H15A 129.6(4) . . ?
H2 Y1 H15A 146.3(6) . . ?
C34 Y2 N2 118.62(5) . . ?
C34 Y2 C36 57.88(5) . . ?
N2 Y2 C36 73.33(5) . . ?
C34 Y2 C32 57.57(5) . . ?
N2 Y2 C32 72.01(5) . . ?
C36 Y2 C32 68.50(5) . . ?
C34 Y2 C48 132.82(5) . . ?
N2 Y2 C48 108.55(5) . . ?
C36 Y2 C48 143.34(5) . . ?
C32 Y2 C48 147.99(5) . . ?
C34 Y2 C46 100.49(6) . . ?
N2 Y2 C46 113.53(6) . . ?
C36 Y2 C46 88.13(6) . . ?
C32 Y2 C46 153.83(6) . . ?
C48 Y2 C46 56.89(6) . . ?
C34 Y2 C33 31.96(5) . . ?
N2 Y2 C33 101.97(5) . . ?
C36 Y2 C33 71.74(5) . . ?
C32 Y2 C33 30.48(5) . . ?
C48 Y2 C33 138.79(5) . . ?
C46 Y2 C33 131.96(6) . . ?
C34 Y2 C35 31.75(5) . . ?
N2 Y2 C35 102.62(5) . . ?
C36 Y2 C35 30.29(5) . . ?
C32 Y2 C35 70.54(5) . . ?
C48 Y2 C35 136.57(5) . . ?
C46 Y2 C35 83.34(6) . . ?
C33 Y2 C35 57.28(5) . . ?
C34 Y2 C47 127.39(6) . . ?
N2 Y2 C47 103.23(5) . . ?
C36 Y2 C47 112.37(5) . . ?
C32 Y2 C47 174.87(6) . . ?
C48 Y2 C47 30.98(5) . . ?
C46 Y2 C47 29.65(6) . . ?
C33 Y2 C47 154.54(5) . . ?
C35 Y2 C47 112.91(5) . . ?
C34 Y2 C50 79.27(5) . . ?
N2 Y2 C50 157.72(5) . . ?
C36 Y2 C50 128.93(5) . . ?
C32 Y2 C50 112.51(6) . . ?
C48 Y2 C50 55.45(5) . . ?
C46 Y2 C50 72.64(6) . . ?
C33 Y2 C50 86.72(5) . . ?
C35 Y2 C50 99.34(5) . . ?
C47 Y2 C50 71.14(6) . . ?
C34 Y2 C49 107.36(5) . . ?
N2 Y2 C49 130.53(5) . . ?
C36 Y2 C49 153.50(5) . . ?
C32 Y2 C49 125.03(5) . . ?
C48 Y2 C49 30.80(5) . . ?
C46 Y2 C49 72.29(6) . . ?
C33 Y2 C49 108.08(5) . . ?
C35 Y2 C49 126.60(5) . . ?
C47 Y2 C49 56.47(5) . . ?
C50 Y2 C49 28.47(5) . . ?
C34 Y2 Al2 76.12(4) . . ?
N2 Y2 Al2 42.52(3) . . ?
C36 Y2 Al2 42.34(4) . . ?
C32 Y2 Al2 42.09(4) . . ?
C48 Y2 Al2 150.96(4) . . ?
C46 Y2 Al2 124.31(5) . . ?
C33 Y2 Al2 65.61(4) . . ?
C35 Y2 Al2 64.94(4) . . ?
C47 Y2 Al2 135.12(4) . . ?
C50 Y2 Al2 152.27(4) . . ?
C49 Y2 Al2 162.74(4) . . ?
C34 Y2 H3A 121.0(5) . . ?
N2 Y2 H3A 61.0(5) . . ?
C36 Y2 H3A 125.4(5) . . ?
C32 Y2 H3A 70.0(5) . . ?
C48 Y2 H3A 82.2(5) . . ?
C46 Y2 H3A 135.8(5) . . ?
C33 Y2 H3A 89.2(5) . . ?
C35 Y2 H3A 140.4(5) . . ?
C47 Y2 H3A 106.2(5) . . ?
C50 Y2 H3A 99.1(5) . . ?
C49 Y2 H3A 80.8(5) . . ?
Al2 Y2 H3A 83.0(5) . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C58A H58D 109.5 . . ?
C55 C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C55 C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C55 C56A H56D 109.5 . . ?
C55 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-3


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_4_mo_db157_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1909563'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2019-05-22 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         ?
_chemical_formula_sum            'C48 H36 Al B F20 Y'
_chemical_formula_weight         1119.47

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   10.5894(8)
_cell_length_b                   11.8158(9)
_cell_length_c                   20.8872(15)
_cell_angle_alpha                83.602(2)
_cell_angle_beta                 80.112(2)
_cell_angle_gamma                65.546(2)
_cell_volume                     2341.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.259
_cell_measurement_theta_max      24.58

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1122
_exptl_transmission_factor_min   0.6440
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    1.379
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_T_max  0.6437
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90834
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11627
_reflns_number_gt                10388
_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 Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+1.2721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11627
_refine_ls_number_parameters     714
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_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 0.52716(17) 0.36986(16) 0.13464(8) 0.0178(3) Uani 1 1 d . . . . .
H1 H 0.4610 0.4587 0.1408 0.021 Uiso 1 1 calc R U . . .
C2 C 0.48143(17) 0.29491(16) 0.10792(8) 0.0173(3) Uani 1 1 d . . . . .
C3 C 0.54561(18) 0.16003(16) 0.11766(8) 0.0190(3) Uani 1 1 d . . . . .
H3 H 0.4869 0.1135 0.1144 0.023 Uiso 1 1 calc R U . . .
C4 C 0.69046(18) 0.08713(16) 0.12592(8) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.76360(17) 0.13459(16) 0.15593(8) 0.0193(3) Uani 1 1 d . . . . .
H5 H 0.8471 0.0740 0.1757 0.023 Uiso 1 1 calc R U . . .
C6 C 0.36105(18) 0.34877(17) 0.06542(8) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.26596(19) 0.48543(18) 0.07840(9) 0.0268(4) Uani 1 1 d . . . . .
H7A H 0.3203 0.5364 0.0663 0.040 Uiso 1 1 calc R U . . .
H7B H 0.2283 0.4934 0.1247 0.040 Uiso 1 1 calc R U . . .
H7C H 0.1886 0.5138 0.0525 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2685(2) 0.2752(2) 0.07353(9) 0.0281(4) Uani 1 1 d . . . . .
H8A H 0.1924 0.3162 0.0471 0.042 Uiso 1 1 calc R U . . .
H8B H 0.2290 0.2722 0.1194 0.042 Uiso 1 1 calc R U . . .
H8C H 0.3251 0.1903 0.0593 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4336(2) 0.3405(2) -0.00547(9) 0.0314(4) Uani 1 1 d . . . . .
H9A H 0.3627 0.3723 -0.0350 0.047 Uiso 1 1 calc R U . . .
H9B H 0.4949 0.2536 -0.0144 0.047 Uiso 1 1 calc R U . . .
H9C H 0.4895 0.3905 -0.0121 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7591(2) -0.04470(18) 0.09800(9) 0.0282(4) Uani 1 1 d . . . . .
C11 C 0.6656(3) -0.1173(2) 0.11245(12) 0.0432(6) Uani 1 1 d . . . . .
H11A H 0.5773 -0.0696 0.0950 0.065 Uiso 1 1 calc R U . . .
H11B H 0.6462 -0.1310 0.1596 0.065 Uiso 1 1 calc R U . . .
H11C H 0.7136 -0.1978 0.0920 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7868(3) -0.0235(2) 0.02390(11) 0.0445(6) Uani 1 1 d . . . . .
H12A H 0.8347 -0.1040 0.0035 0.067 Uiso 1 1 calc R U . . .
H12B H 0.8457 0.0236 0.0138 0.067 Uiso 1 1 calc R U . . .
H12C H 0.6975 0.0235 0.0071 0.067 Uiso 1 1 calc R U . . .
C13 C 0.8994(3) -0.1256(2) 0.12210(13) 0.0491(7) Uani 1 1 d . . . . .
H13A H 0.9366 -0.2084 0.1044 0.074 Uiso 1 1 calc R U . . .
H13B H 0.8854 -0.1333 0.1697 0.074 Uiso 1 1 calc R U . . .
H13C H 0.9659 -0.0868 0.1076 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8530(2) 0.3785(2) 0.10067(10) 0.0353(5) Uani 1 1 d . . . . .
H14A H 0.8481 0.3731 0.0547 0.053 Uiso 1 1 calc R U . . .
H14B H 0.9486 0.3280 0.1100 0.053 Uiso 1 1 calc R U . . .
H14C H 0.8271 0.4654 0.1100 0.053 Uiso 1 1 calc R U . . .
C15 C 0.68985(19) 0.35133(17) 0.25229(9) 0.0201(3) Uani 1 1 d . . . . .
H15A H 0.781(3) 0.341(3) 0.2585(13) 0.052(8) Uiso 1 1 d . . . . .
H15B H 0.667(3) 0.309(3) 0.2901(16) 0.071(10) Uiso 1 1 d . . . . .
H15C H 0.635(3) 0.440(3) 0.2565(15) 0.073(10) Uiso 1 1 d . . . . .
C22 C 0.15739(16) 0.59449(14) 0.30828(7) 0.0143(3) Uani 1 1 d . . . . .
C23 C 0.02026(17) 0.64303(15) 0.29364(8) 0.0176(3) Uani 1 1 d . . . . .
C24 C -0.03423(17) 0.58270(17) 0.26083(8) 0.0202(3) Uani 1 1 d . . . . .
C25 C 0.04881(18) 0.46364(17) 0.24114(8) 0.0206(3) Uani 1 1 d . . . . .
C26 C 0.18532(17) 0.41241(15) 0.25275(8) 0.0164(3) Uani 1 1 d . . . . .
C27 C 0.23569(16) 0.47802(14) 0.28426(7) 0.0137(3) Uani 1 1 d . . . . .
C28 C 0.19499(16) 0.79710(14) 0.28952(7) 0.0145(3) Uani 1 1 d . . . . .
C29 C 0.10065(17) 0.92037(15) 0.29359(8) 0.0170(3) Uani 1 1 d . . . . .
C30 C 0.0931(2) 1.01040(15) 0.24408(9) 0.0229(4) Uani 1 1 d . . . . .
C31 C 0.1796(2) 0.97818(17) 0.18612(9) 0.0263(4) Uani 1 1 d . . . . .
C32 C 0.2743(2) 0.85617(17) 0.17871(8) 0.0242(4) Uani 1 1 d . . . . .
C33 C 0.27920(17) 0.77032(15) 0.22967(8) 0.0179(3) Uani 1 1 d . . . . .
C34 C 0.36908(16) 0.61207(14) 0.36415(7) 0.0125(3) Uani 1 1 d . . . . .
C35 C 0.47106(16) 0.66021(14) 0.35361(7) 0.0137(3) Uani 1 1 d . . . . .
C36 C 0.59651(16) 0.60660(15) 0.37901(8) 0.0165(3) Uani 1 1 d . . . . .
C37 C 0.62724(17) 0.49718(15) 0.41598(8) 0.0179(3) Uani 1 1 d . . . . .
C38 C 0.53122(17) 0.44430(14) 0.42799(8) 0.0162(3) Uani 1 1 d . . . . .
C39 C 0.40550(16) 0.50320(14) 0.40316(7) 0.0136(3) Uani 1 1 d . . . . .
C40 C 0.11415(15) 0.72620(14) 0.41621(7) 0.0130(3) Uani 1 1 d . . . . .
C41 C 0.02034(16) 0.68020(14) 0.45161(8) 0.0151(3) Uani 1 1 d . . . . .
C42 C -0.04097(16) 0.71028(15) 0.51495(8) 0.0165(3) Uani 1 1 d . . . . .
C43 C -0.00803(17) 0.78828(15) 0.54674(8) 0.0175(3) Uani 1 1 d . . . . .
C44 C 0.08493(17) 0.83602(14) 0.51436(8) 0.0157(3) Uani 1 1 d . . . . .
C45 C 0.14098(16) 0.80581(14) 0.45095(8) 0.0138(3) Uani 1 1 d . . . . .
C101 C 0.61207(19) 0.89759(16) 0.47251(8) 0.0210(3) Uani 1 1 d . . . . .
H101 H 0.6887 0.8277 0.4538 0.025 Uiso 1 1 calc R U . . .
C102 C 0.47610(19) 0.91499(16) 0.46839(8) 0.0208(3) Uani 1 1 d . . . . .
H102 H 0.4595 0.8569 0.4468 0.025 Uiso 1 1 calc R U . . .
C103 C 0.36400(19) 1.01709(16) 0.49578(9) 0.0211(3) Uani 1 1 d . . . . .
H103 H 0.2708 1.0288 0.4929 0.025 Uiso 1 1 calc R U . . .
Al1 Al 0.72419(5) 0.31698(5) 0.15492(2) 0.01828(10) Uani 1 1 d . . . . .
B1 B 0.20865(18) 0.68264(16) 0.34458(8) 0.0130(3) Uani 1 1 d . . . . .
F1 F -0.06799(10) 0.75827(9) 0.31248(5) 0.0228(2) Uani 1 1 d . . . . .
F2 F -0.16588(10) 0.63833(11) 0.24711(5) 0.0297(2) Uani 1 1 d . . . . .
F3 F -0.00053(11) 0.40112(11) 0.21010(6) 0.0312(3) Uani 1 1 d . . . . .
F4 F 0.27352(10) 0.29772(9) 0.23073(5) 0.0203(2) Uani 1 1 d . . . . .
F5 F 0.37697(9) 0.41663(8) 0.28892(4) 0.01463(18) Uani 1 1 d . . . . .
F6 F 0.00718(10) 0.96039(9) 0.34741(5) 0.0220(2) Uani 1 1 d . . . . .
F7 F -0.00013(13) 1.12868(9) 0.25206(6) 0.0340(3) Uani 1 1 d . . . . .
F8 F 0.17125(16) 1.06371(11) 0.13727(6) 0.0432(3) Uani 1 1 d . . . . .
F9 F 0.35955(14) 0.82302(12) 0.12234(5) 0.0374(3) Uani 1 1 d . . . . .
F10 F 0.37542(11) 0.65262(9) 0.21946(5) 0.0227(2) Uani 1 1 d . . . . .
F11 F 0.45185(10) 0.76752(9) 0.31797(5) 0.0193(2) Uani 1 1 d . . . . .
F12 F 0.68671(10) 0.66173(10) 0.36897(5) 0.0241(2) Uani 1 1 d . . . . .
F13 F 0.74832(11) 0.44379(10) 0.44071(5) 0.0275(2) Uani 1 1 d . . . . .
F14 F 0.55989(11) 0.33703(9) 0.46416(5) 0.0226(2) Uani 1 1 d . . . . .
F15 F 0.31340(10) 0.44912(8) 0.41939(5) 0.01731(19) Uani 1 1 d . . . . .
F16 F -0.01668(10) 0.60066(9) 0.42582(5) 0.0202(2) Uani 1 1 d . . . . .
F17 F -0.13163(10) 0.66342(10) 0.54623(5) 0.0235(2) Uani 1 1 d . . . . .
F18 F -0.06404(11) 0.81550(10) 0.60882(5) 0.0262(2) Uani 1 1 d . . . . .
F19 F 0.12059(11) 0.91075(9) 0.54467(5) 0.0227(2) Uani 1 1 d . . . . .
F20 F 0.22975(10) 0.85809(9) 0.42188(4) 0.01692(19) Uani 1 1 d . . . . .
Y1 Y 0.54306(2) 0.22440(2) 0.22780(2) 0.01341(4) Uani 1 1 d . . . . .
C16 C 0.3974(5) 0.0939(5) 0.3166(3) 0.0292(10) Uani 0.609(7) 1 d . U P A 1
H16 H 0.3022 0.1108 0.3147 0.035 Uiso 0.609(7) 1 calc R U P A 1
C17 C 0.5024(6) 0.0023(4) 0.2796(2) 0.0221(9) Uani 0.609(7) 1 d . U P A 1
H17 H 0.4797 -0.0424 0.2515 0.027 Uiso 0.609(7) 1 calc R U P A 1
C18 C 0.6432(6) -0.0245(6) 0.2836(3) 0.0209(11) Uani 0.609(7) 1 d . U P A 1
H18 H 0.7200 -0.0935 0.2586 0.025 Uiso 0.609(7) 1 calc R U P A 1
C19 C 0.6754(6) 0.0429(5) 0.3243(3) 0.0241(10) Uani 0.609(7) 1 d . U P A 1
H19 H 0.7752 0.0218 0.3289 0.029 Uiso 0.609(7) 1 calc R U P A 1
C20 C 0.5666(7) 0.1372(4) 0.36069(18) 0.0268(10) Uani 0.609(7) 1 d . U P A 1
H20 H 0.5886 0.1842 0.3910 0.032 Uiso 0.609(7) 1 calc R U P A 1
C21 C 0.4291(6) 0.1611(4) 0.3564(2) 0.0275(11) Uani 0.609(7) 1 d . U P A 1
H21 H 0.3555 0.2246 0.3812 0.033 Uiso 0.609(7) 1 calc R U P A 1
C16A C 0.4610(8) 0.0336(7) 0.2980(4) 0.0217(14) Uani 0.391(7) 1 d . U P A 2
H16A H 0.4013 0.0083 0.2796 0.026 Uiso 0.391(7) 1 calc R U P A 2
C17A C 0.6050(10) -0.0260(10) 0.2825(5) 0.0225(17) Uani 0.391(7) 1 d . U P A 2
H17A H 0.6442 -0.0941 0.2546 0.027 Uiso 0.391(7) 1 calc R U P A 2
C18A C 0.6916(9) 0.0137(8) 0.3075(4) 0.0230(15) Uani 0.391(7) 1 d . U P A 2
H18A H 0.7957 -0.0308 0.2975 0.028 Uiso 0.391(7) 1 calc R U P A 2
C19A C 0.6338(9) 0.1094(7) 0.3503(3) 0.0242(14) Uani 0.391(7) 1 d . U P A 2
H19A H 0.6932 0.1354 0.3685 0.029 Uiso 0.391(7) 1 calc R U P A 2
C20A C 0.4902(10) 0.1672(5) 0.3666(3) 0.0222(14) Uani 0.391(7) 1 d . U P A 2
H20A H 0.4507 0.2328 0.3960 0.027 Uiso 0.391(7) 1 calc R U P A 2
C21A C 0.4044(6) 0.1292(7) 0.3400(3) 0.0224(14) Uani 0.391(7) 1 d . U P A 2
H21A H 0.3056 0.1693 0.3509 0.027 Uiso 0.391(7) 1 calc R U P A 2


_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 1.374(2) . ?
C1 Al1 2.0219(17) . ?
C1 Y1 2.4282(16) . ?
C1 H1 1.0000 . ?
C2 C3 1.457(2) . ?
C2 C6 1.552(2) . ?
C2 Y1 2.6525(16) . ?
C3 C4 1.445(2) . ?
C3 Y1 2.4947(16) . ?
C3 H3 1.0000 . ?
C4 C5 1.383(2) . ?
C4 C10 1.554(2) . ?
C4 Y1 2.6698(16) . ?
C5 Al1 2.0167(18) . ?
C5 Y1 2.4358(16) . ?
C5 H5 1.0000 . ?
C6 C7 1.534(3) . ?
C6 C8 1.536(2) . ?
C6 C9 1.540(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C13 1.532(3) . ?
C10 C11 1.533(3) . ?
C10 C12 1.537(3) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Al1 1.9439(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Al1 2.0593(18) . ?
C15 Y1 2.7021(18) . ?
C15 H15A 0.95(3) . ?
C15 H15B 0.94(3) . ?
C15 H15C 0.97(3) . ?
C22 C27 1.378(2) . ?
C22 C23 1.398(2) . ?
C22 B1 1.655(2) . ?
C23 F1 1.3497(18) . ?
C23 C24 1.377(2) . ?
C24 F2 1.3395(19) . ?
C24 C25 1.379(2) . ?
C25 F3 1.3347(19) . ?
C25 C26 1.370(2) . ?
C26 F4 1.3652(18) . ?
C26 C27 1.377(2) . ?
C27 F5 1.3819(17) . ?
C28 C29 1.386(2) . ?
C28 C33 1.389(2) . ?
C28 B1 1.650(2) . ?
C29 F6 1.3475(19) . ?
C29 C30 1.386(2) . ?
C30 F7 1.3448(19) . ?
C30 C31 1.372(3) . ?
C31 F8 1.341(2) . ?
C31 C32 1.381(3) . ?
C32 F9 1.342(2) . ?
C32 C33 1.378(2) . ?
C33 F10 1.3550(18) . ?
C34 C39 1.390(2) . ?
C34 C35 1.392(2) . ?
C34 B1 1.655(2) . ?
C35 F11 1.3533(17) . ?
C35 C36 1.385(2) . ?
C36 F12 1.3404(18) . ?
C36 C37 1.374(2) . ?
C37 F13 1.3395(18) . ?
C37 C38 1.375(2) . ?
C38 F14 1.3477(18) . ?
C38 C39 1.384(2) . ?
C39 F15 1.3523(18) . ?
C40 C41 1.391(2) . ?
C40 C45 1.392(2) . ?
C40 B1 1.654(2) . ?
C41 F16 1.3482(18) . ?
C41 C42 1.384(2) . ?
C42 F17 1.3413(18) . ?
C42 C43 1.376(2) . ?
C43 F18 1.3444(18) . ?
C43 C44 1.375(2) . ?
C44 F19 1.3439(18) . ?
C44 C45 1.376(2) . ?
C45 F20 1.3547(18) . ?
C101 C102 1.384(2) . ?
C101 C103 1.392(2) 2_676 ?
C101 H101 0.9500 . ?
C102 C103 1.388(3) . ?
C102 H102 0.9500 . ?
C103 C101 1.392(2) 2_676 ?
C103 H103 0.9500 . ?
Al1 Y1 2.7488(5) . ?
F4 Y1 2.6088(10) . ?
F5 Y1 2.5396(9) . ?
Y1 C19 2.854(6) . ?
Y1 C18A 2.859(9) . ?
Y1 C18 2.865(6) . ?
Y1 H15B 2.52(3) . ?
C16 C17 1.378(6) . ?
C16 C21 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(6) . ?
C18 H18 1.0000 . ?
C19 C20 1.404(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.381(7) . ?
C20 H20 1.0000 . ?
C21 H21 0.9500 . ?
C16A C21A 1.373(9) . ?
C16A C17A 1.385(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.382(10) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.384(8) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.383(9) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.379(9) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?

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 Al1 124.44(13) . . ?
C2 C1 Y1 83.56(10) . . ?
Al1 C1 Y1 75.68(5) . . ?
C2 C1 H1 117.7 . . ?
Al1 C1 H1 117.7 . . ?
Y1 C1 H1 117.7 . . ?
C1 C2 C3 121.17(15) . . ?
C1 C2 C6 122.08(15) . . ?
C3 C2 C6 116.74(14) . . ?
C1 C2 Y1 65.46(9) . . ?
C3 C2 Y1 67.68(9) . . ?
C6 C2 Y1 144.73(11) . . ?
C4 C3 C2 125.41(15) . . ?
C4 C3 Y1 80.55(9) . . ?
C2 C3 Y1 79.62(9) . . ?
C4 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
Y1 C3 H3 117.2 . . ?
C5 C4 C3 121.09(15) . . ?
C5 C4 C10 122.40(16) . . ?
C3 C4 C10 116.49(15) . . ?
C5 C4 Y1 65.12(9) . . ?
C3 C4 Y1 67.18(9) . . ?
C10 C4 Y1 146.53(12) . . ?
C4 C5 Al1 124.21(13) . . ?
C4 C5 Y1 83.89(10) . . ?
Al1 C5 Y1 75.60(5) . . ?
C4 C5 H5 117.8 . . ?
Al1 C5 H5 117.8 . . ?
Y1 C5 H5 117.8 . . ?
C7 C6 C8 108.16(15) . . ?
C7 C6 C9 108.67(15) . . ?
C8 C6 C9 108.31(15) . . ?
C7 C6 C2 112.39(14) . . ?
C8 C6 C2 113.64(15) . . ?
C9 C6 C2 105.48(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C11 107.94(19) . . ?
C13 C10 C12 108.20(19) . . ?
C11 C10 C12 108.42(18) . . ?
C13 C10 C4 112.69(16) . . ?
C11 C10 C4 113.80(16) . . ?
C12 C10 C4 105.58(16) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al1 C15 Y1 69.01(5) . . ?
Al1 C15 H15A 100.4(16) . . ?
Y1 C15 H15A 142.7(16) . . ?
Al1 C15 H15B 132.8(19) . . ?
Y1 C15 H15B 69.1(19) . . ?
H15A C15 H15B 100(2) . . ?
Al1 C15 H15C 107.3(19) . . ?
Y1 C15 H15C 114.3(19) . . ?
H15A C15 H15C 103(2) . . ?
H15B C15 H15C 109(3) . . ?
C27 C22 C23 111.92(14) . . ?
C27 C22 B1 128.78(14) . . ?
C23 C22 B1 119.07(13) . . ?
F1 C23 C24 116.01(14) . . ?
F1 C23 C22 118.72(14) . . ?
C24 C23 C22 125.27(15) . . ?
F2 C24 C23 121.06(15) . . ?
F2 C24 C25 119.57(15) . . ?
C23 C24 C25 119.36(15) . . ?
F3 C25 C26 120.75(15) . . ?
F3 C25 C24 121.30(15) . . ?
C26 C25 C24 117.93(15) . . ?
F4 C26 C25 119.92(14) . . ?
F4 C26 C27 119.66(14) . . ?
C25 C26 C27 120.37(15) . . ?
C26 C27 C22 125.03(14) . . ?
C26 C27 F5 113.32(13) . . ?
C22 C27 F5 121.64(13) . . ?
C29 C28 C33 113.51(14) . . ?
C29 C28 B1 127.50(14) . . ?
C33 C28 B1 118.86(13) . . ?
F6 C29 C30 115.12(14) . . ?
F6 C29 C28 120.95(14) . . ?
C30 C29 C28 123.93(15) . . ?
F7 C30 C31 119.78(16) . . ?
F7 C30 C29 120.45(16) . . ?
C31 C30 C29 119.76(16) . . ?
F8 C31 C30 120.43(17) . . ?
F8 C31 C32 120.57(17) . . ?
C30 C31 C32 118.99(16) . . ?
F9 C32 C33 121.12(16) . . ?
F9 C32 C31 119.78(16) . . ?
C33 C32 C31 119.10(16) . . ?
F10 C33 C32 116.12(15) . . ?
F10 C33 C28 119.20(14) . . ?
C32 C33 C28 124.67(15) . . ?
C39 C34 C35 113.11(14) . . ?
C39 C34 B1 120.11(13) . . ?
C35 C34 B1 126.06(13) . . ?
F11 C35 C36 114.54(14) . . ?
F11 C35 C34 121.20(14) . . ?
C36 C35 C34 124.24(14) . . ?
F12 C36 C37 119.80(15) . . ?
F12 C36 C35 120.62(15) . . ?
C37 C36 C35 119.57(15) . . ?
F13 C37 C36 120.36(15) . . ?
F13 C37 C38 120.50(15) . . ?
C36 C37 C38 119.13(15) . . ?
F14 C38 C37 119.79(14) . . ?
F14 C38 C39 120.98(15) . . ?
C37 C38 C39 119.22(15) . . ?
F15 C39 C38 116.04(14) . . ?
F15 C39 C34 119.28(13) . . ?
C38 C39 C34 124.68(14) . . ?
C41 C40 C45 113.17(14) . . ?
C41 C40 B1 127.61(14) . . ?
C45 C40 B1 118.64(13) . . ?
F16 C41 C42 114.91(14) . . ?
F16 C41 C40 121.29(14) . . ?
C42 C41 C40 123.79(15) . . ?
F17 C42 C43 119.24(14) . . ?
F17 C42 C41 120.82(15) . . ?
C43 C42 C41 119.93(15) . . ?
F18 C43 C44 120.62(15) . . ?
F18 C43 C42 120.45(15) . . ?
C44 C43 C42 118.91(15) . . ?
F19 C44 C43 120.07(14) . . ?
F19 C44 C45 120.74(14) . . ?
C43 C44 C45 119.19(15) . . ?
F20 C45 C44 115.82(13) . . ?
F20 C45 C40 119.21(13) . . ?
C44 C45 C40 124.97(14) . . ?
C102 C101 C103 119.75(16) . 2_676 ?
C102 C101 H101 120.1 . . ?
C103 C101 H101 120.1 2_676 . ?
C101 C102 C103 120.16(16) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C102 C103 C101 120.09(16) . 2_676 ?
C102 C103 H103 120.0 . . ?
C101 C103 H103 120.0 2_676 . ?
C14 Al1 C5 119.24(9) . . ?
C14 Al1 C1 120.46(8) . . ?
C5 Al1 C1 92.69(7) . . ?
C14 Al1 C15 115.53(8) . . ?
C5 Al1 C15 102.97(7) . . ?
C1 Al1 C15 102.11(7) . . ?
C14 Al1 Y1 177.80(7) . . ?
C5 Al1 Y1 59.12(5) . . ?
C1 Al1 Y1 58.86(5) . . ?
C15 Al1 Y1 66.60(5) . . ?
C28 B1 C40 114.95(12) . . ?
C28 B1 C34 111.93(12) . . ?
C40 B1 C34 101.80(12) . . ?
C28 B1 C22 101.72(12) . . ?
C40 B1 C22 112.27(12) . . ?
C34 B1 C22 114.71(12) . . ?
C26 F4 Y1 119.44(9) . . ?
C27 F5 Y1 124.73(8) . . ?
C1 Y1 C5 73.85(6) . . ?
C1 Y1 C3 60.11(6) . . ?
C5 Y1 C3 59.91(6) . . ?
C1 Y1 F5 84.33(5) . . ?
C5 Y1 F5 144.42(5) . . ?
C3 Y1 F5 130.59(4) . . ?
C1 Y1 F4 85.16(4) . . ?
C5 Y1 F4 141.57(5) . . ?
C3 Y1 F4 81.77(4) . . ?
F5 Y1 F4 60.66(3) . . ?
C1 Y1 C2 30.98(5) . . ?
C5 Y1 C2 74.16(5) . . ?
C3 Y1 C2 32.69(5) . . ?
F5 Y1 C2 100.94(4) . . ?
F4 Y1 C2 71.49(4) . . ?
C1 Y1 C4 73.90(5) . . ?
C5 Y1 C4 31.00(5) . . ?
C3 Y1 C4 32.27(5) . . ?
F5 Y1 C4 157.89(4) . . ?
F4 Y1 C4 112.56(4) . . ?
C2 Y1 C4 57.96(5) . . ?
C1 Y1 C15 76.24(6) . . ?
C5 Y1 C15 76.55(6) . . ?
C3 Y1 C15 124.19(5) . . ?
F5 Y1 C15 71.09(4) . . ?
F4 Y1 C15 129.62(4) . . ?
C2 Y1 C15 106.30(5) . . ?
C4 Y1 C15 106.49(5) . . ?
C1 Y1 Al1 45.46(4) . . ?
C5 Y1 Al1 45.28(4) . . ?
C3 Y1 Al1 79.80(4) . . ?
F5 Y1 Al1 99.69(2) . . ?
F4 Y1 Al1 129.88(3) . . ?
C2 Y1 Al1 67.96(4) . . ?
C4 Y1 Al1 67.70(4) . . ?
C15 Y1 Al1 44.38(4) . . ?
C1 Y1 C19 156.87(12) . . ?
C5 Y1 C19 86.70(12) . . ?
C3 Y1 C19 120.38(12) . . ?
F5 Y1 C19 105.84(12) . . ?
F4 Y1 C19 117.96(11) . . ?
C2 Y1 C19 152.74(12) . . ?
C4 Y1 C19 95.87(12) . . ?
C15 Y1 C19 87.32(12) . . ?
Al1 Y1 C19 111.59(11) . . ?
C1 Y1 C18A 153.34(18) . . ?
C5 Y1 C18A 80.07(18) . . ?
C3 Y1 C18A 110.80(18) . . ?
F5 Y1 C18A 115.23(17) . . ?
F4 Y1 C18A 119.69(19) . . ?
C2 Y1 C18A 143.12(18) . . ?
C4 Y1 C18A 86.64(18) . . ?
C15 Y1 C18A 92.55(19) . . ?
Al1 Y1 C18A 110.42(18) . . ?
C1 Y1 C18 150.73(13) . . ?
C5 Y1 C18 81.05(12) . . ?
C3 Y1 C18 94.36(14) . . ?
F5 Y1 C18 124.87(13) . . ?
F4 Y1 C18 106.44(11) . . ?
C2 Y1 C18 126.87(13) . . ?
C4 Y1 C18 76.83(13) . . ?
C15 Y1 C18 112.54(13) . . ?
Al1 Y1 C18 121.07(11) . . ?
C19 Y1 C18 28.25(13) . . ?
C1 Y1 H15B 95.8(8) . . ?
C5 Y1 H15B 87.1(7) . . ?
C3 Y1 H15B 142.5(8) . . ?
F5 Y1 H15B 67.1(7) . . ?
F4 Y1 H15B 127.4(7) . . ?
C2 Y1 H15B 126.3(8) . . ?
C4 Y1 H15B 118.1(7) . . ?
C15 Y1 H15B 20.3(8) . . ?
Al1 Y1 H15B 63.5(8) . . ?
C19 Y1 H15B 70.4(8) . . ?
C18A Y1 H15B 77.2(8) . . ?
C18 Y1 H15B 97.8(8) . . ?
C17 C16 C21 120.7(4) . . ?
C17 C16 Y1 75.2(2) . . ?
C21 C16 Y1 75.4(2) . . ?
C17 C16 H16 119.7 . . ?
C21 C16 H16 119.7 . . ?
Y1 C16 H16 120.9 . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 Y1 77.4(2) . . ?
C18 C17 Y1 74.7(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
Y1 C17 H17 118.6 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 Y1 75.4(3) . . ?
C17 C18 Y1 77.1(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
Y1 C18 H18 120.1 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 Y1 76.3(3) . . ?
C20 C19 Y1 76.3(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
Y1 C19 H19 120.2 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 Y1 77.5(2) . . ?
C19 C20 Y1 75.3(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
Y1 C20 H20 120.2 . . ?
C16 C21 C20 120.8(4) . . ?
C16 C21 Y1 77.2(2) . . ?
C20 C21 Y1 74.8(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
Y1 C21 H21 119.3 . . ?
C21A C16A C17A 120.1(7) . . ?
C21A C16A Y1 76.9(4) . . ?
C17A C16A Y1 75.8(5) . . ?
C21A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
Y1 C16A H16A 118.1 . . ?
C18A C17A C16A 119.9(9) . . ?
C18A C17A Y1 74.6(5) . . ?
C16A C17A Y1 76.5(5) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
Y1 C17A H17A 119.8 . . ?
C17A C18A C19A 119.6(9) . . ?
C17A C18A Y1 77.6(5) . . ?
C19A C18A Y1 76.9(4) . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A H18A 120.1 . . ?
Y1 C18A H18A 120.1 . . ?
C18A C19A C20A 120.3(7) . . ?
C18A C19A Y1 75.2(4) . . ?
C20A C19A Y1 77.6(4) . . ?
C18A C19A H19A 119.8 . . ?
C20A C19A H19A 119.9 . . ?
Y1 C19A H19A 118.3 . . ?
C21A C20A C19A 119.7(6) . . ?
C21A C20A Y1 76.5(3) . . ?
C19A C20A Y1 74.9(4) . . ?
C21A C20A H20A 120.2 . . ?
C19A C20A H20A 120.2 . . ?
Y1 C20A H20A 119.5 . . ?
C16A C21A C20A 120.4(6) . . ?
C16A C21A Y1 75.8(4) . . ?
C20A C21A Y1 76.2(4) . . ?
C16A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
Y1 C21A H21A 119.1 . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.057


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3_Mulmo_db156c_0m
_database_code_depnum_ccdc_archive 'CCDC 1909562'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2019-05-22 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         ?
_chemical_formula_sum            'C39 H77 Al N O2 Si2 Y'
_chemical_formula_weight         764.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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      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                   9.622(3)
_cell_length_b                   14.892(9)
_cell_length_c                   16.656(5)
_cell_angle_alpha                97.74(2)
_cell_angle_beta                 98.209(16)
_cell_angle_gamma                107.16(2)
_cell_volume                     2217.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9484
_cell_measurement_theta_min      2.3683
_cell_measurement_theta_max      29.1811

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.222
_exptl_absorpt_coefficient_mu    1.419
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85846
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.257
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_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             10987
_reflns_number_gt                10199
_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 Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+0.7728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10987
_refine_ls_number_parameters     470
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_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 0.24168(14) 0.32537(9) 0.24460(8) 0.0159(2) Uani 1 1 d . . . . .
H1A H -0.0137(19) 0.0981(12) 0.2525(10) 0.023(4) Uiso 1 1 d . . . . .
H1 H 0.184(2) 0.3683(13) 0.2491(11) 0.028 Uiso 1 1 d . U . . .
C2 C 0.19148(13) 0.25419(9) 0.17415(7) 0.0144(2) Uani 1 1 d . . . . .
C3 C 0.25938(14) 0.17964(9) 0.15966(7) 0.0148(2) Uani 1 1 d . . . . .
H3 H 0.1955 0.1193 0.1214 0.018 Uiso 1 1 calc R U . . .
C4 C 0.40447(13) 0.18032(9) 0.19639(7) 0.0139(2) Uani 1 1 d . . . . .
C5 C 0.48657(13) 0.24282(9) 0.26979(8) 0.0148(2) Uani 1 1 d . . . . .
H5 H 0.5818(18) 0.2343(11) 0.2895(10) 0.018 Uiso 1 1 d . U . . .
C6 C 0.46336(15) 0.10586(10) 0.14983(8) 0.02125(19) Uani 1 1 d . . . . .
C10 C 0.06321(14) 0.25081(10) 0.10404(8) 0.0185(2) Uani 1 1 d . . . . .
C11 C 0.13696(18) 0.28751(13) 0.03324(10) 0.0341(4) Uani 1 1 d . . . . .
H11A H 0.1923 0.2458 0.0142 0.051 Uiso 1 1 calc R U . . .
H11B H 0.2049 0.3529 0.0531 0.051 Uiso 1 1 calc R U . . .
H11C H 0.0605 0.2872 -0.0126 0.051 Uiso 1 1 calc R U . . .
C12 C -0.02525(19) 0.31545(13) 0.13135(10) 0.0346(4) Uani 1 1 d . . . . .
H12A H 0.0407 0.3818 0.1478 0.052 Uiso 1 1 calc R U . . .
H12B H -0.0686 0.2950 0.1783 0.052 Uiso 1 1 calc R U . . .
H12C H -0.1046 0.3110 0.0855 0.052 Uiso 1 1 calc R U . . .
C13 C -0.04759(16) 0.15013(11) 0.06972(9) 0.0275(3) Uani 1 1 d . . . . .
H13A H -0.1247 0.1537 0.0261 0.041 Uiso 1 1 calc R U . . .
H13B H -0.0932 0.1243 0.1142 0.041 Uiso 1 1 calc R U . . .
H13C H 0.0045 0.1082 0.0469 0.041 Uiso 1 1 calc R U . . .
C14 C 0.54728(16) 0.44211(10) 0.19049(8) 0.0201(3) Uani 1 1 d . . . . .
H14A H 0.461(2) 0.4399(12) 0.1536(11) 0.024 Uiso 1 1 d . U . . .
H14B H 0.5904(19) 0.4015(13) 0.1627(11) 0.024 Uiso 1 1 d . U . . .
C15 C 0.65036(14) 0.54284(9) 0.21531(8) 0.0185(2) Uani 1 1 d . . . . .
C16 C 0.60410(15) 0.62018(10) 0.21805(8) 0.0201(3) Uani 1 1 d . . . . .
H16 H 0.6777 0.6809 0.2377 0.024 Uiso 1 1 calc R U . . .
C17 C 0.44914(15) 0.61960(10) 0.19328(8) 0.0200(3) Uani 1 1 d . . . . .
C18 C 0.34242(16) 0.57791(10) 0.23193(9) 0.0246(3) Uani 1 1 d . . . . .
H18A H 0.3645 0.5476 0.2765 0.030 Uiso 1 1 calc R U . . .
H18B H 0.2442 0.5785 0.2149 0.030 Uiso 1 1 calc R U . . .
C19 C 0.42229(16) 0.67040(11) 0.12071(9) 0.0246(3) Uani 1 1 d . . . . .
C20 C 0.4695(2) 0.62370(14) 0.04562(10) 0.0386(4) Uani 1 1 d . . . . .
H20A H 0.4565 0.6570 -0.0004 0.058 Uiso 1 1 calc R U . . .
H20B H 0.4081 0.5563 0.0292 0.058 Uiso 1 1 calc R U . . .
H20C H 0.5739 0.6280 0.0602 0.058 Uiso 1 1 calc R U . . .
C21 C 0.25958(19) 0.66346(14) 0.09637(11) 0.0379(4) Uani 1 1 d . . . . .
H21A H 0.2481 0.6974 0.0506 0.057 Uiso 1 1 calc R U . . .
H21B H 0.2277 0.6925 0.1438 0.057 Uiso 1 1 calc R U . . .
H21C H 0.1987 0.5961 0.0791 0.057 Uiso 1 1 calc R U . . .
C22 C 0.51605(19) 0.77645(12) 0.14496(11) 0.0344(4) Uani 1 1 d . . . . .
H22A H 0.4954 0.8097 0.1000 0.052 Uiso 1 1 calc R U . . .
H22B H 0.6214 0.7821 0.1552 0.052 Uiso 1 1 calc R U . . .
H22C H 0.4912 0.8052 0.1951 0.052 Uiso 1 1 calc R U . . .
C23 C 0.81778(16) 0.55617(11) 0.23157(10) 0.0260(3) Uani 1 1 d . . . . .
C24 C 0.86364(19) 0.54163(15) 0.14703(12) 0.0405(4) Uani 1 1 d . . . . .
H24A H 0.8039 0.4782 0.1154 0.061 Uiso 1 1 calc R U . . .
H24B H 0.9688 0.5467 0.1553 0.061 Uiso 1 1 calc R U . . .
H24C H 0.8474 0.5908 0.1167 0.061 Uiso 1 1 calc R U . . .
C25 C 0.9130(2) 0.65526(14) 0.28070(16) 0.0530(6) Uani 1 1 d . . . . .
H25A H 1.0174 0.6585 0.2908 0.079 Uiso 1 1 calc R U . . .
H25B H 0.8815 0.6663 0.3336 0.079 Uiso 1 1 calc R U . . .
H25C H 0.9009 0.7043 0.2491 0.079 Uiso 1 1 calc R U . . .
C26 C 0.85383(19) 0.48221(13) 0.27992(10) 0.0324(3) Uani 1 1 d . . . . .
H26A H 0.7940 0.4176 0.2508 0.049 Uiso 1 1 calc R U . . .
H26B H 0.8312 0.4930 0.3353 0.049 Uiso 1 1 calc R U . . .
H26C H 0.9593 0.4890 0.2845 0.049 Uiso 1 1 calc R U . . .
C27 C 0.54628(17) 0.45936(10) 0.39180(9) 0.0260(3) Uani 1 1 d . . . . .
H27A H 0.6384 0.4497 0.4162 0.039 Uiso 1 1 calc R U . . .
H27B H 0.4735 0.4430 0.4275 0.039 Uiso 1 1 calc R U . . .
H27C H 0.5662 0.5265 0.3863 0.039 Uiso 1 1 calc R U . . .
C28 C -0.07082(17) -0.07325(11) 0.15568(9) 0.0266(3) Uani 1 1 d . . . . .
H28A H -0.1646 -0.0696 0.1269 0.040 Uiso 1 1 calc R U . . .
H28B H -0.0818 -0.1398 0.1604 0.040 Uiso 1 1 calc R U . . .
H28C H 0.0073 -0.0502 0.1245 0.040 Uiso 1 1 calc R U . . .
C29 C -0.17108(16) -0.04242(11) 0.31948(9) 0.0252(3) Uani 1 1 d . . . . .
H29A H -0.2642 -0.0382 0.2904 0.038 Uiso 1 1 calc R U . . .
H29B H -0.1453 -0.0034 0.3751 0.038 Uiso 1 1 calc R U . . .
H29C H -0.1828 -0.1092 0.3235 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1401(2) -0.10702(13) 0.43387(10) 0.0357(4) Uani 1 1 d . . . . .
H31A H 0.0416 -0.1519 0.4082 0.053 Uiso 1 1 calc R U . . .
H31B H 0.1301 -0.0568 0.4750 0.053 Uiso 1 1 calc R U . . .
H31C H 0.2002 -0.1413 0.4609 0.053 Uiso 1 1 calc R U . . .
C32 C 0.33327(16) 0.17526(11) 0.51940(8) 0.0245(3) Uani 1 1 d . . . . .
H32A H 0.3361 0.1095 0.5203 0.029 Uiso 0.739(14) 1 calc R U P A 1
H32B H 0.2300 0.1754 0.5176 0.029 Uiso 0.739(14) 1 calc R U P A 1
H32C H 0.2925 0.1045 0.5070 0.029 Uiso 0.261(14) 1 calc R U P A 2
H32D H 0.2530 0.2009 0.5314 0.029 Uiso 0.261(14) 1 calc R U P A 2
C33 C 0.4369(4) 0.2451(3) 0.59430(19) 0.0238(6) Uani 0.739(14) 1 d . . P A 1
H33A H 0.4541 0.2114 0.6403 0.029 Uiso 0.739(14) 1 calc R U P A 1
H33B H 0.3951 0.2956 0.6134 0.029 Uiso 0.739(14) 1 calc R U P A 1
C33A C 0.4581(13) 0.2073(15) 0.5919(6) 0.046(4) Uani 0.261(14) 1 d . . P A 2
H33C H 0.4945 0.1539 0.6035 0.056 Uiso 0.261(14) 1 calc R U P A 2
H33D H 0.4275 0.2337 0.6417 0.056 Uiso 0.261(14) 1 calc R U P A 2
C34 C 0.58129(18) 0.28789(13) 0.56405(9) 0.0332(4) Uani 1 1 d . . . . .
H34A H 0.6074 0.3583 0.5712 0.040 Uiso 0.739(14) 1 calc R U P A 1
H34B H 0.6639 0.2721 0.5951 0.040 Uiso 0.739(14) 1 calc R U P A 1
H34C H 0.5644 0.3506 0.5726 0.040 Uiso 0.261(14) 1 calc R U P A 2
H34D H 0.6826 0.2946 0.5922 0.040 Uiso 0.261(14) 1 calc R U P A 2
C35 C 0.55124(15) 0.24334(11) 0.47347(9) 0.0233(3) Uani 1 1 d . . . . .
H35A H 0.5975 0.2911 0.4411 0.028 Uiso 1 1 calc R U . . .
H35B H 0.5904 0.1890 0.4655 0.028 Uiso 1 1 calc R U . . .
C36 C 0.18389(17) 0.34365(12) 0.45837(11) 0.0332(4) Uani 1 1 d . . . . .
H36A H 0.2797 0.3755 0.4432 0.040 Uiso 1 1 calc R U . . .
H36B H 0.2029 0.3340 0.5161 0.040 Uiso 1 1 calc R U . . .
C37 C 0.08168(17) 0.40286(11) 0.44886(11) 0.0308(3) Uani 1 1 d . . . . .
H37A H 0.0948 0.4361 0.4015 0.037 Uiso 1 1 calc R U . . .
H37B H 0.0976 0.4506 0.4996 0.037 Uiso 1 1 calc R U . . .
C38 C -0.07046(17) 0.32696(11) 0.43349(10) 0.0282(3) Uani 1 1 d . . . . .
H38A H -0.0972 0.3093 0.4858 0.034 Uiso 1 1 calc R U . . .
H38B H -0.1481 0.3491 0.4049 0.034 Uiso 1 1 calc R U . . .
C39 C -0.04886(15) 0.24393(11) 0.37888(10) 0.0252(3) Uani 1 1 d . . . . .
H39A H -0.1133 0.1822 0.3880 0.030 Uiso 1 1 calc R U . . .
H39B H -0.0730 0.2478 0.3199 0.030 Uiso 1 1 calc R U . . .
Al1 Al 0.46593(4) 0.37540(3) 0.28012(2) 0.01516(8) Uani 1 1 d . . . . .
N1 N 0.15477(12) 0.02668(8) 0.31444(7) 0.0185(2) Uani 1 1 d . . . . .
Y1 Y 0.24560(2) 0.18619(2) 0.31462(2) 0.01236(4) Uani 1 1 d . . . . .
O1 O 0.39049(10) 0.21072(7) 0.44867(6) 0.01931(19) Uani 1 1 d . . . . .
O2 O 0.10706(10) 0.25243(7) 0.40253(6) 0.01961(19) Uani 1 1 d . . . . .
Si1 Si -0.01985(4) 0.00266(3) 0.26124(2) 0.01690(7) Uani 1 1 d . . . . .
Si2 Si 0.23294(5) -0.05137(3) 0.35226(3) 0.02683(9) Uani 1 1 d D . . . .
C30 C 0.2493(4) -0.1444(2) 0.2753(2) 0.0378(8) Uani 0.657(5) 1 d . . P B 1
H30A H 0.1511 -0.1811 0.2423 0.057 Uiso 0.657(5) 1 calc R U P B 1
H30B H 0.2915 -0.1872 0.3028 0.057 Uiso 0.657(5) 1 calc R U P B 1
H30C H 0.3143 -0.1151 0.2391 0.057 Uiso 0.657(5) 1 calc R U P B 1
H30 H 0.382(2) 0.009(2) 0.3939(18) 0.045 Uiso 0.739(14) 1 d D U P A 1
C7 C 0.6115(4) 0.1003(3) 0.1972(2) 0.02125(19) Uani 0.471(5) 1 d . . P C 1
H7A H 0.6417 0.0517 0.1649 0.032 Uiso 0.471(5) 1 calc R U P C 1
H7B H 0.5973 0.0830 0.2509 0.032 Uiso 0.471(5) 1 calc R U P C 1
H7C H 0.6886 0.1626 0.2056 0.032 Uiso 0.471(5) 1 calc R U P C 1
C8 C 0.3515(4) 0.0034(3) 0.1304(3) 0.02125(19) Uani 0.471(5) 1 d . . P C 1
H8A H 0.2615 0.0020 0.0935 0.032 Uiso 0.471(5) 1 calc R U P C 1
H8B H 0.3261 -0.0158 0.1818 0.032 Uiso 0.471(5) 1 calc R U P C 1
H8C H 0.3958 -0.0409 0.1035 0.032 Uiso 0.471(5) 1 calc R U P C 1
C9 C 0.4960(5) 0.1374(3) 0.0676(2) 0.02125(19) Uani 0.471(5) 1 d . . P C 1
H9A H 0.5401 0.0943 0.0387 0.032 Uiso 0.471(5) 1 calc R U P C 1
H9B H 0.5652 0.2029 0.0793 0.032 Uiso 0.471(5) 1 calc R U P C 1
H9C H 0.4034 0.1351 0.0328 0.032 Uiso 0.471(5) 1 calc R U P C 1
C30A C 0.4262(5) -0.0153(3) 0.3871(3) 0.0280(12) Uani 0.343(5) 1 d . . P B 2
H30D H 0.4756 0.0293 0.3538 0.042 Uiso 0.343(5) 1 calc DR U P B 2
H30E H 0.4597 -0.0715 0.3816 0.042 Uiso 0.343(5) 1 calc R U P B 2
H30F H 0.4508 0.0164 0.4451 0.042 Uiso 0.343(5) 1 calc R U P B 2
C7A C 0.5746(4) 0.0782(3) 0.20758(19) 0.02125(19) Uani 0.529(5) 1 d . . P C 2
H7AA H 0.6036 0.0278 0.1770 0.032 Uiso 0.529(5) 1 calc R U P C 2
H7AB H 0.5294 0.0546 0.2530 0.032 Uiso 0.529(5) 1 calc R U P C 2
H7AC H 0.6624 0.1343 0.2299 0.032 Uiso 0.529(5) 1 calc R U P C 2
H30G H 0.253(9) -0.120(6) 0.304(5) 0.026 Uiso 0.261(14) 1 d . U P A 2
C8A C 0.3373(3) 0.0133(2) 0.1055(2) 0.02125(19) Uani 0.529(5) 1 d . . P C 2
H8AA H 0.2769 0.0273 0.0593 0.032 Uiso 0.529(5) 1 calc R U P C 2
H8AB H 0.2750 -0.0110 0.1446 0.032 Uiso 0.529(5) 1 calc R U P C 2
H8AC H 0.3803 -0.0351 0.0845 0.032 Uiso 0.529(5) 1 calc R U P C 2
C9A C 0.5373(4) 0.1550(2) 0.0837(2) 0.02125(19) Uani 0.529(5) 1 d . . P C 2
H9AA H 0.5772 0.1114 0.0519 0.032 Uiso 0.529(5) 1 calc R U P C 2
H9AB H 0.6181 0.2135 0.1108 0.032 Uiso 0.529(5) 1 calc R U P C 2
H9AC H 0.4637 0.1712 0.0466 0.032 Uiso 0.529(5) 1 calc R U P C 2


_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 1.3908(18) . ?
C1 Al1 2.0320(15) . ?
C1 Y1 2.5183(17) . ?
C1 H1 0.968(18) . ?
C2 C3 1.4554(18) . ?
C2 C10 1.5574(17) . ?
C2 Y1 2.7150(14) . ?
C3 C4 1.4386(17) . ?
C3 Y1 2.5934(14) . ?
C3 H3 1.0000 . ?
C4 C5 1.4031(18) . ?
C4 C6 1.5546(19) . ?
C4 Y1 2.6673(14) . ?
C5 Al1 2.0288(18) . ?
C5 Y1 2.4808(15) . ?
C5 H5 0.978(16) . ?
C6 C7A 1.521(3) . ?
C6 C9A 1.545(3) . ?
C6 C8 1.546(4) . ?
C6 C8A 1.549(3) . ?
C6 C9 1.551(4) . ?
C6 C7 1.558(4) . ?
C10 C12 1.528(2) . ?
C10 C13 1.537(2) . ?
C10 C11 1.542(2) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.497(2) . ?
C14 Al1 2.0255(15) . ?
C14 H14A 0.946(18) . ?
C14 H14B 0.938(18) . ?
C15 C16 1.350(2) . ?
C15 C23 1.543(2) . ?
C16 C17 1.4863(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.332(2) . ?
C17 C19 1.540(2) . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C19 C21 1.529(2) . ?
C19 C22 1.534(2) . ?
C19 C20 1.539(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.533(2) . ?
C23 C26 1.538(2) . ?
C23 C24 1.541(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 Al1 2.0032(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si1 1.8710(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.8738(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 Si2 1.8831(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O1 1.4666(17) . ?
C32 C33A 1.490(9) . ?
C32 C33 1.521(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 C34 1.535(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33A C34 1.590(11) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34 C35 1.514(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35 O1 1.4557(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O2 1.4585(18) . ?
C36 C37 1.508(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.525(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.517(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O2 1.4587(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Al1 Y1 3.1656(15) . ?
N1 Si1 1.6944(13) . ?
N1 Si2 1.7004(14) . ?
N1 Y1 2.2757(18) . ?
Y1 O1 2.3776(11) . ?
Y1 O2 2.4162(11) . ?
Y1 Si1 3.0595(15) . ?
Y1 H1A 2.446(17) . ?
Si1 H1A 1.433(17) . ?
Si2 C30A 1.761(4) . ?
Si2 C30 1.815(3) . ?
Si2 H30 1.461(17) . ?
Si2 H30G 1.29(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?

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 Al1 113.80(9) . . ?
C2 C1 Y1 82.58(8) . . ?
Al1 C1 Y1 87.48(5) . . ?
C2 C1 H1 114.4(11) . . ?
Al1 C1 H1 120.6(11) . . ?
Y1 C1 H1 130.9(11) . . ?
C1 C2 C3 122.03(11) . . ?
C1 C2 C10 122.51(11) . . ?
C3 C2 C10 115.42(11) . . ?
C1 C2 Y1 66.89(8) . . ?
C3 C2 Y1 69.53(7) . . ?
C10 C2 Y1 141.94(8) . . ?
C4 C3 C2 128.09(11) . . ?
C4 C3 Y1 76.98(7) . . ?
C2 C3 Y1 78.75(7) . . ?
C4 C3 H3 115.9 . . ?
C2 C3 H3 115.9 . . ?
Y1 C3 H3 115.9 . . ?
C5 C4 C3 122.45(11) . . ?
C5 C4 C6 122.17(11) . . ?
C3 C4 C6 115.37(11) . . ?
C5 C4 Y1 66.96(7) . . ?
C3 C4 Y1 71.32(7) . . ?
C6 C4 Y1 136.96(9) . . ?
C4 C5 Al1 113.92(9) . . ?
C4 C5 Y1 81.67(8) . . ?
Al1 C5 Y1 88.58(5) . . ?
C4 C5 H5 114.4(9) . . ?
Al1 C5 H5 120.7(9) . . ?
Y1 C5 H5 130.3(9) . . ?
C7A C6 C9A 110.65(18) . . ?
C7A C6 C8A 108.18(18) . . ?
C9A C6 C8A 108.38(17) . . ?
C8 C6 C9 108.94(19) . . ?
C7A C6 C4 111.80(15) . . ?
C9A C6 C4 105.35(15) . . ?
C8 C6 C4 112.89(16) . . ?
C8A C6 C4 112.43(15) . . ?
C9 C6 C4 107.71(16) . . ?
C8 C6 C7 106.95(19) . . ?
C9 C6 C7 106.45(19) . . ?
C4 C6 C7 113.64(16) . . ?
C12 C10 C13 107.44(13) . . ?
C12 C10 C11 108.53(13) . . ?
C13 C10 C11 108.03(12) . . ?
C12 C10 C2 112.27(11) . . ?
C13 C10 C2 114.13(11) . . ?
C11 C10 C2 106.25(11) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Al1 118.00(9) . . ?
C15 C14 H14A 110.1(10) . . ?
Al1 C14 H14A 103.7(10) . . ?
C15 C14 H14B 112.0(11) . . ?
Al1 C14 H14B 105.6(11) . . ?
H14A C14 H14B 106.6(15) . . ?
C16 C15 C14 123.37(13) . . ?
C16 C15 C23 119.78(12) . . ?
C14 C15 C23 116.68(12) . . ?
C15 C16 C17 126.32(13) . . ?
C15 C16 H16 116.8 . . ?
C17 C16 H16 116.8 . . ?
C18 C17 C16 121.61(13) . . ?
C18 C17 C19 123.10(13) . . ?
C16 C17 C19 115.28(12) . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
C21 C19 C22 108.58(14) . . ?
C21 C19 C20 108.53(13) . . ?
C22 C19 C20 109.33(14) . . ?
C21 C19 C17 112.40(13) . . ?
C22 C19 C17 109.24(12) . . ?
C20 C19 C17 108.71(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C26 106.92(14) . . ?
C25 C23 C24 108.90(16) . . ?
C26 C23 C24 108.26(13) . . ?
C25 C23 C15 113.31(13) . . ?
C26 C23 C15 111.80(12) . . ?
C24 C23 C15 107.52(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33A 108.0(4) . . ?
O1 C32 C33 104.28(16) . . ?
O1 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
O1 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
O1 C32 H32C 110.1 . . ?
C33A C32 H32C 110.1 . . ?
O1 C32 H32D 110.1 . . ?
C33A C32 H32D 110.1 . . ?
H32C C32 H32D 108.4 . . ?
C32 C33 C34 104.7(2) . . ?
C32 C33 H33A 110.8 . . ?
C34 C33 H33A 110.8 . . ?
C32 C33 H33B 110.8 . . ?
C34 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C32 C33A C34 103.5(7) . . ?
C32 C33A H33C 111.1 . . ?
C34 C33A H33C 111.1 . . ?
C32 C33A H33D 111.1 . . ?
C34 C33A H33D 111.1 . . ?
H33C C33A H33D 109.0 . . ?
C35 C34 C33 105.60(16) . . ?
C35 C34 C33A 98.0(5) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34C 112.2 . . ?
C33A C34 H34C 112.2 . . ?
C35 C34 H34D 112.2 . . ?
C33A C34 H34D 112.2 . . ?
H34C C34 H34D 109.8 . . ?
O1 C35 C34 104.79(12) . . ?
O1 C35 H35A 110.8 . . ?
C34 C35 H35A 110.8 . . ?
O1 C35 H35B 110.8 . . ?
C34 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
O2 C36 C37 105.59(12) . . ?
O2 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
O2 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.8 . . ?
C36 C37 C38 101.89(13) . . ?
C36 C37 H37A 111.4 . . ?
C38 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
C38 C37 H37B 111.4 . . ?
H37A C37 H37B 109.3 . . ?
C39 C38 C37 102.43(12) . . ?
C39 C38 H38A 111.3 . . ?
C37 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
O2 C39 C38 105.75(11) . . ?
O2 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
O2 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C27 Al1 C14 111.47(7) . . ?
C27 Al1 C5 115.79(7) . . ?
C14 Al1 C5 110.86(6) . . ?
C27 Al1 C1 116.39(6) . . ?
C14 Al1 C1 107.03(6) . . ?
C5 Al1 C1 93.90(6) . . ?
C27 Al1 Y1 104.24(5) . . ?
C14 Al1 Y1 144.24(4) . . ?
C5 Al1 Y1 51.58(5) . . ?
C1 Al1 Y1 52.63(4) . . ?
Si1 N1 Si2 127.79(7) . . ?
Si1 N1 Y1 99.79(6) . . ?
Si2 N1 Y1 132.40(7) . . ?
N1 Y1 O1 90.29(4) . . ?
N1 Y1 O2 102.73(5) . . ?
O1 Y1 O2 77.19(4) . . ?
N1 Y1 C5 116.45(5) . . ?
O1 Y1 C5 85.44(4) . . ?
O2 Y1 C5 137.07(4) . . ?
N1 Y1 C1 148.70(4) . . ?
O1 Y1 C1 120.85(5) . . ?
O2 Y1 C1 82.96(5) . . ?
C5 Y1 C1 72.82(5) . . ?
N1 Y1 C3 99.32(4) . . ?
O1 Y1 C3 143.54(4) . . ?
O2 Y1 C3 133.15(4) . . ?
C5 Y1 C3 58.75(4) . . ?
C1 Y1 C3 58.28(5) . . ?
N1 Y1 C4 98.99(4) . . ?
O1 Y1 C4 112.22(4) . . ?
O2 Y1 C4 156.32(4) . . ?
C5 Y1 C4 31.37(4) . . ?
C1 Y1 C4 73.56(5) . . ?
C3 Y1 C4 31.70(4) . . ?
N1 Y1 C2 119.98(5) . . ?
O1 Y1 C2 148.40(4) . . ?
O2 Y1 C2 102.40(4) . . ?
C5 Y1 C2 73.47(4) . . ?
C1 Y1 C2 30.53(4) . . ?
C3 Y1 C2 31.72(4) . . ?
C4 Y1 C2 57.81(4) . . ?
N1 Y1 Si1 33.08(3) . . ?
O1 Y1 Si1 116.87(3) . . ?
O2 Y1 Si1 89.25(4) . . ?
C5 Y1 Si1 133.34(4) . . ?
C1 Y1 Si1 117.94(4) . . ?
C3 Y1 Si1 87.33(4) . . ?
C4 Y1 Si1 104.24(4) . . ?
C2 Y1 Si1 94.65(4) . . ?
N1 Y1 Al1 156.07(3) . . ?
O1 Y1 Al1 90.50(4) . . ?
O2 Y1 Al1 100.76(4) . . ?
C5 Y1 Al1 39.84(3) . . ?
C1 Y1 Al1 39.89(4) . . ?
C3 Y1 Al1 67.03(4) . . ?
C4 Y1 Al1 58.82(4) . . ?
C2 Y1 Al1 58.24(4) . . ?
Si1 Y1 Al1 152.428(18) . . ?
N1 Y1 H1A 60.4(4) . . ?
O1 Y1 H1A 133.6(4) . . ?
O2 Y1 H1A 75.8(4) . . ?
C5 Y1 H1A 138.4(4) . . ?
C1 Y1 H1A 92.3(4) . . ?
C3 Y1 H1A 80.2(4) . . ?
C4 Y1 H1A 107.6(4) . . ?
C2 Y1 H1A 74.7(4) . . ?
Si1 Y1 H1A 27.4(4) . . ?
Al1 Y1 H1A 131.2(4) . . ?
C35 O1 C32 105.68(10) . . ?
C35 O1 Y1 128.36(8) . . ?
C32 O1 Y1 124.76(8) . . ?
C36 O2 C39 108.91(11) . . ?
C36 O2 Y1 118.22(9) . . ?
C39 O2 Y1 124.60(8) . . ?
N1 Si1 C28 117.63(7) . . ?
N1 Si1 C29 115.25(7) . . ?
C28 Si1 C29 108.70(7) . . ?
N1 Si1 Y1 47.14(5) . . ?
C28 Si1 Y1 123.65(5) . . ?
C29 Si1 Y1 127.06(5) . . ?
N1 Si1 H1A 98.7(7) . . ?
C28 Si1 H1A 108.1(7) . . ?
C29 Si1 H1A 107.3(7) . . ?
Y1 Si1 H1A 51.7(7) . . ?
N1 Si2 C30A 119.49(15) . . ?
N1 Si2 C30 115.37(11) . . ?
N1 Si2 C31 112.83(7) . . ?
C30A Si2 C31 108.32(17) . . ?
C30 Si2 C31 109.60(12) . . ?
N1 Si2 H30 104.1(13) . . ?
C30 Si2 H30 108.1(13) . . ?
C31 Si2 H30 106.2(12) . . ?
N1 Si2 H30G 121(4) . . ?
C30A Si2 H30G 85(4) . . ?
C31 Si2 H30G 107(4) . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C30A H30D 109.5 . . ?
Si2 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
Si2 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C8A H8AA 109.5 . . ?
C6 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C6 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C9A H9AA 109.5 . . ?
C6 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C6 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.050


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_5_mo_jl010_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1909564'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2019-05-22 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         ?
_chemical_formula_sum            'C27 H49 Al'
_chemical_formula_weight         400.64

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'

_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                   12.3276(9)
_cell_length_b                   11.8951(8)
_cell_length_c                   19.0841(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.151(2)
_cell_angle_gamma                90
_cell_volume                     2674.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    158
_cell_measurement_theta_min      2.248
_cell_measurement_theta_max      26.155

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   0.6634
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_T_max  0.6632
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92611
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_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             5889
_reflns_number_gt                4982
_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.
;

_vrf_PLAT049_5_mo_jl010_0m_a     
;
PROBLEM: Calculated Density less than 1.0 gcm-3 ........ 0.9952 Check 
RESPONSE: The molecule consists only of light atoms and the cell shows 
          cavities which causes less density. 
;

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0458P)²+1.0791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5889
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Al1 Al 0.76779(3) 0.53732(3) 0.78521(2) 0.01455(9) Uani 1 1 d . . . . .
C1 C 0.84099(10) 0.56246(11) 0.89261(7) 0.0204(2) Uani 1 1 d . . . . .
H1A H 0.8643(14) 0.4874(14) 0.9125(9) 0.035(4) Uiso 1 1 d . . . . .
H1B H 0.9112(14) 0.6072(14) 0.9033(9) 0.036(4) Uiso 1 1 d . . . . .
C2 C 0.75903(9) 0.61232(9) 0.92812(6) 0.0160(2) Uani 1 1 d . . . . .
C3 C 0.64753(10) 0.58387(9) 0.90787(6) 0.0169(2) Uani 1 1 d . . . . .
H3 H 0.6031 0.6138 0.9365 0.020 Uiso 1 1 calc R U . . .
C4 C 0.58900(9) 0.51181(9) 0.84647(6) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.64058(10) 0.42397(9) 0.82344(7) 0.0174(2) Uani 1 1 d . . . . .
H5A H 0.7092(12) 0.3932(12) 0.8541(8) 0.025(4) Uiso 1 1 d . . . . .
H5B H 0.6000(12) 0.3802(12) 0.7816(8) 0.024(4) Uiso 1 1 d . . . . .
C6 C 0.46317(9) 0.53828(9) 0.80942(6) 0.0179(2) Uani 1 1 d . . . . .
C7 C 0.41715(10) 0.48120(11) 0.73451(7) 0.0243(3) Uani 1 1 d . . . . .
H7A H 0.3376 0.5027 0.7124 0.036 Uiso 1 1 calc R U . . .
H7B H 0.4224 0.3994 0.7408 0.036 Uiso 1 1 calc R U . . .
H7C H 0.4620 0.5049 0.7024 0.036 Uiso 1 1 calc R U . . .
C8 C 0.44174(11) 0.66544(10) 0.79879(8) 0.0271(3) Uani 1 1 d . . . . .
H8A H 0.4861 0.6955 0.7681 0.041 Uiso 1 1 calc R U . . .
H8B H 0.4646 0.7029 0.8466 0.041 Uiso 1 1 calc R U . . .
H8C H 0.3608 0.6789 0.7749 0.041 Uiso 1 1 calc R U . . .
C9 C 0.39781(10) 0.49205(11) 0.86095(7) 0.0248(3) Uani 1 1 d . . . . .
H9A H 0.3172 0.5111 0.8412 0.037 Uiso 1 1 calc R U . . .
H9B H 0.4284 0.5255 0.9097 0.037 Uiso 1 1 calc R U . . .
H9C H 0.4064 0.4102 0.8646 0.037 Uiso 1 1 calc R U . . .
C10 C 0.80533(10) 0.70256(10) 0.98693(6) 0.0184(2) Uani 1 1 d . . . . .
C11 C 0.85273(11) 0.80157(11) 0.95341(7) 0.0243(3) Uani 1 1 d . . . . .
H11A H 0.9155 0.7753 0.9359 0.037 Uiso 1 1 calc R U . . .
H11B H 0.8803 0.8599 0.9907 0.037 Uiso 1 1 calc R U . . .
H11C H 0.7926 0.8327 0.9122 0.037 Uiso 1 1 calc R U . . .
C12 C 0.90093(13) 0.64961(12) 1.04881(7) 0.0339(3) Uani 1 1 d . . . . .
H12A H 0.9620 0.6246 1.0293 0.051 Uiso 1 1 calc R U . . .
H12B H 0.8711 0.5850 1.0691 0.051 Uiso 1 1 calc R U . . .
H12C H 0.9307 0.7054 1.0875 0.051 Uiso 1 1 calc R U . . .
C13 C 0.71581(12) 0.75011(12) 1.01986(8) 0.0320(3) Uani 1 1 d . . . . .
H13A H 0.6551 0.7859 0.9811 0.048 Uiso 1 1 calc R U . . .
H13B H 0.7511 0.8059 1.0575 0.048 Uiso 1 1 calc R U . . .
H13C H 0.6839 0.6890 1.0420 0.048 Uiso 1 1 calc R U . . .
C14 C 0.82685(10) 0.41324(9) 0.73633(6) 0.0155(2) Uani 1 1 d . . . . .
H14A H 0.8799(12) 0.3728(12) 0.7765(8) 0.023(4) Uiso 1 1 d . . . . .
H14B H 0.7623(12) 0.3632(12) 0.7146(7) 0.023(3) Uiso 1 1 d . . . . .
C15 C 0.88237(9) 0.44814(9) 0.67949(6) 0.0140(2) Uani 1 1 d . . . . .
C16 C 0.83074(10) 0.44290(9) 0.60687(6) 0.0171(2) Uani 1 1 d . . . . .
H16 H 0.8732 0.4701 0.5762 0.021 Uiso 1 1 calc R U . . .
C17 C 0.71532(10) 0.39969(10) 0.56879(6) 0.0184(2) Uani 1 1 d . . . . .
C18 C 0.62362(11) 0.43773(12) 0.58436(8) 0.0289(3) Uani 1 1 d . . . . .
H18A H 0.6297(13) 0.4964(14) 0.6203(9) 0.035(4) Uiso 1 1 d . . . . .
H18B H 0.5484(14) 0.4105(13) 0.5598(9) 0.033(4) Uiso 1 1 d . . . . .
C19 C 0.70917(10) 0.31060(10) 0.50946(6) 0.0199(2) Uani 1 1 d . . . . .
C20 C 0.78312(12) 0.20975(11) 0.54423(8) 0.0303(3) Uani 1 1 d . . . . .
H20A H 0.7793 0.1525 0.5067 0.045 Uiso 1 1 calc R U . . .
H20B H 0.7553 0.1780 0.5831 0.045 Uiso 1 1 calc R U . . .
H20C H 0.8619 0.2344 0.5651 0.045 Uiso 1 1 calc R U . . .
C21 C 0.75455(14) 0.36029(13) 0.44943(7) 0.0372(4) Uani 1 1 d . . . . .
H21A H 0.7452 0.3054 0.4098 0.056 Uiso 1 1 calc R U . . .
H21B H 0.8352 0.3784 0.4702 0.056 Uiso 1 1 calc R U . . .
H21C H 0.7122 0.4288 0.4299 0.056 Uiso 1 1 calc R U . . .
C22 C 0.58793(11) 0.26873(13) 0.47413(8) 0.0319(3) Uani 1 1 d . . . . .
H22A H 0.5397 0.3319 0.4507 0.048 Uiso 1 1 calc R U . . .
H22B H 0.5583 0.2359 0.5119 0.048 Uiso 1 1 calc R U . . .
H22C H 0.5881 0.2116 0.4372 0.048 Uiso 1 1 calc R U . . .
C23 C 1.00671(9) 0.48758(9) 0.70873(6) 0.0149(2) Uani 1 1 d . . . . .
C24 C 1.04980(10) 0.54674(10) 0.65073(7) 0.0222(3) Uani 1 1 d . . . . .
H24A H 1.0480 0.4941 0.6109 0.033 Uiso 1 1 calc R U . . .
H24B H 1.1279 0.5725 0.6731 0.033 Uiso 1 1 calc R U . . .
H24C H 1.0011 0.6114 0.6311 0.033 Uiso 1 1 calc R U . . .
C25 C 1.08228(10) 0.38383(10) 0.73559(6) 0.0190(2) Uani 1 1 d . . . . .
H25A H 1.0743 0.3316 0.6946 0.029 Uiso 1 1 calc R U . . .
H25B H 1.0590 0.3463 0.7745 0.029 Uiso 1 1 calc R U . . .
H25C H 1.1617 0.4075 0.7547 0.029 Uiso 1 1 calc R U . . .
C26 C 1.02150(10) 0.56918(10) 0.77324(7) 0.0216(3) Uani 1 1 d . . . . .
H26A H 1.0999 0.5966 0.7892 0.032 Uiso 1 1 calc R U . . .
H26B H 1.0045 0.5301 0.8140 0.032 Uiso 1 1 calc R U . . .
H26C H 0.9695 0.6329 0.7577 0.032 Uiso 1 1 calc R U . . .
C27 C 0.69690(10) 0.66893(9) 0.72675(6) 0.0176(2) Uani 1 1 d . . . . .
H27A H 0.7421 0.6916 0.6946 0.026 Uiso 1 1 calc R U . . .
H27B H 0.6934 0.7312 0.7597 0.026 Uiso 1 1 calc R U . . .
H27C H 0.6199 0.6495 0.6969 0.026 Uiso 1 1 calc R U . . .


_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
Al1 C27 1.9709(12) . ?
Al1 C14 1.9948(11) . ?
Al1 C1 2.0035(12) . ?
Al1 C5 2.3418(12) . ?
C1 C2 1.4951(15) . ?
C1 H1A 0.979(17) . ?
C1 H1B 0.985(17) . ?
C2 C3 1.3565(16) . ?
C2 C10 1.5361(15) . ?
C3 C4 1.4593(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3617(16) . ?
C4 C6 1.5358(15) . ?
C5 H5A 0.949(15) . ?
C5 H5B 0.960(15) . ?
C6 C7 1.5325(17) . ?
C6 C8 1.5385(16) . ?
C6 C9 1.5447(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C13 1.5302(16) . ?
C10 C11 1.5356(16) . ?
C10 C12 1.5360(17) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.5016(15) . ?
C14 H14A 0.976(15) . ?
C14 H14B 0.983(15) . ?
C15 C16 1.3452(16) . ?
C15 C23 1.5416(15) . ?
C16 C17 1.4855(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.3301(18) . ?
C17 C19 1.5363(16) . ?
C18 H18A 0.965(17) . ?
C18 H18B 0.963(16) . ?
C19 C22 1.5304(17) . ?
C19 C21 1.5339(17) . ?
C19 C20 1.5342(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.5327(15) . ?
C23 C26 1.5358(15) . ?
C23 C25 1.5401(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C27 Al1 C14 119.01(5) . . ?
C27 Al1 C1 116.83(5) . . ?
C14 Al1 C1 118.20(5) . . ?
C27 Al1 C5 114.07(5) . . ?
C14 Al1 C5 95.17(5) . . ?
C1 Al1 C5 84.74(5) . . ?
C2 C1 Al1 111.23(8) . . ?
C2 C1 H1A 110.2(9) . . ?
Al1 C1 H1A 104.7(9) . . ?
C2 C1 H1B 111.2(9) . . ?
Al1 C1 H1B 113.3(9) . . ?
H1A C1 H1B 105.8(13) . . ?
C3 C2 C1 122.37(10) . . ?
C3 C2 C10 120.62(10) . . ?
C1 C2 C10 116.95(10) . . ?
C2 C3 C4 126.50(10) . . ?
C2 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
C5 C4 C3 122.86(11) . . ?
C5 C4 C6 120.87(10) . . ?
C3 C4 C6 116.25(9) . . ?
C4 C5 Al1 94.48(7) . . ?
C4 C5 H5A 120.9(9) . . ?
Al1 C5 H5A 81.8(9) . . ?
C4 C5 H5B 120.4(9) . . ?
Al1 C5 H5B 106.6(8) . . ?
H5A C5 H5B 117.1(12) . . ?
C7 C6 C4 112.61(9) . . ?
C7 C6 C8 108.10(10) . . ?
C4 C6 C8 111.91(9) . . ?
C7 C6 C9 108.49(10) . . ?
C4 C6 C9 106.23(9) . . ?
C8 C6 C9 109.42(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C11 107.26(10) . . ?
C13 C10 C12 108.58(11) . . ?
C11 C10 C12 109.55(10) . . ?
C13 C10 C2 113.63(10) . . ?
C11 C10 C2 109.67(9) . . ?
C12 C10 C2 108.10(10) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Al1 116.12(8) . . ?
C15 C14 H14A 111.2(8) . . ?
Al1 C14 H14A 104.4(8) . . ?
C15 C14 H14B 110.3(8) . . ?
Al1 C14 H14B 106.5(8) . . ?
H14A C14 H14B 107.7(12) . . ?
C16 C15 C14 123.60(10) . . ?
C16 C15 C23 120.32(10) . . ?
C14 C15 C23 116.04(9) . . ?
C15 C16 C17 127.87(10) . . ?
C15 C16 H16 116.1 . . ?
C17 C16 H16 116.1 . . ?
C18 C17 C16 121.84(11) . . ?
C18 C17 C19 122.60(11) . . ?
C16 C17 C19 115.55(10) . . ?
C17 C18 H18A 120.7(10) . . ?
C17 C18 H18B 122.5(9) . . ?
H18A C18 H18B 116.8(13) . . ?
C22 C19 C21 108.68(11) . . ?
C22 C19 C20 108.34(11) . . ?
C21 C19 C20 108.86(11) . . ?
C22 C19 C17 112.26(10) . . ?
C21 C19 C17 109.58(10) . . ?
C20 C19 C17 109.07(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 107.71(10) . . ?
C24 C23 C25 107.69(9) . . ?
C26 C23 C25 108.81(9) . . ?
C24 C23 C15 113.44(9) . . ?
C26 C23 C15 110.65(9) . . ?
C25 C23 C15 108.42(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.039


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
