# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Comp2
_database_code_depnum_ccdc_archive 'CCDC 1423189'
_audit_update_record             
;
2015-10-25 deposited with the CCDC.
2015-11-12 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         'C74 H120 Al2 Li2 N4 O10 Si2, 3(C4 H8 O)'
_chemical_formula_sum            'C86 H144 Al2 Li2 N4 O13 Si2'
_chemical_formula_weight         1566.06

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   12.0415(5)
_cell_length_b                   14.6863(7)
_cell_length_c                   15.6828(7)
_cell_angle_alpha                66.119(1)
_cell_angle_beta                 68.027(1)
_cell_angle_gamma                87.277(1)
_cell_volume                     2334.03(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6820
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.91

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.114
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9811
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_process_details   'SADABS 2009/1, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            33393
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.528
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_full        25.075
_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             8301
_reflns_number_gt                6490
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0785P)²+1.4007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8301
_refine_ls_number_parameters     658
_refine_ls_number_restraints     597
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.29532(5) 0.29391(5) 0.77128(4) 0.02150(16) Uani 1 1 d . . . . .
Si1 Si 0.36992(5) 0.51846(4) 0.69249(4) 0.02323(16) Uani 1 1 d . . . . .
O1 O 0.31025(13) 0.40523(11) 0.77646(11) 0.0272(3) Uani 1 1 d . . . . .
O2 O 0.42469(13) 0.52478(11) 0.58146(11) 0.0271(3) Uani 1 1 d . . . . .
O4 O 0.26162(18) 0.58721(15) 0.71503(13) 0.0525(5) Uani 1 1 d . . . . .
O5 O 0.38741(13) 0.29234(11) 0.65624(11) 0.0232(3) Uani 1 1 d D . . . .
H5 H 0.391(2) 0.2378(11) 0.6483(18) 0.028 Uiso 1 1 d D U . . .
N1 N 0.31911(15) 0.18556(13) 0.87779(13) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.13697(15) 0.24541(13) 0.79858(13) 0.0232(4) Uani 1 1 d . . . . .
Li1 Li 0.4646(3) 0.4147(3) 0.5472(3) 0.0296(8) Uani 1 1 d . . . . .
C1 C 0.3141(2) 0.00374(18) 0.96744(19) 0.0361(6) Uani 1 1 d . . . . .
H1A H 0.4024 0.0110 0.9371 0.054 Uiso 1 1 calc R U . . .
H1B H 0.2813 -0.0573 0.9695 0.054 Uiso 1 1 calc R U . . .
H1C H 0.2874 -0.0009 1.0364 0.054 Uiso 1 1 calc R U . . .
C2 C 0.26960(19) 0.09325(17) 0.90508(16) 0.0264(5) Uani 1 1 d . . . . .
C3 C 0.1754(2) 0.07599(17) 0.87982(16) 0.0274(5) Uani 1 1 d . . . . .
H3A H 0.1553 0.0085 0.8932 0.033 Uiso 1 1 calc R U . . .
C4 C 0.10694(19) 0.14642(16) 0.83711(16) 0.0251(5) Uani 1 1 d . . . . .
C5 C -0.0050(2) 0.10591(18) 0.83609(19) 0.0338(5) Uani 1 1 d . . . . .
H5A H -0.0726 0.1411 0.8603 0.051 Uiso 1 1 calc R U . . .
H5B H -0.0241 0.0340 0.8804 0.051 Uiso 1 1 calc R U . . .
H5C H 0.0089 0.1163 0.7669 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3981(2) 0.19704(17) 0.92446(17) 0.0288(5) Uani 1 1 d . . . . .
C7 C 0.3463(2) 0.1962(2) 1.02103(19) 0.0373(6) Uani 1 1 d . . . . .
C8 C 0.4228(3) 0.2095(2) 1.0645(2) 0.0463(7) Uani 1 1 d . . . . .
H8A H 0.3893 0.2074 1.1307 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5461(2) 0.2257(2) 1.0127(2) 0.0459(7) Uani 1 1 d . . . . .
H9A H 0.5969 0.2365 1.0426 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5962(2) 0.2265(2) 0.9177(2) 0.0419(6) Uani 1 1 d . . . . .
H10A H 0.6814 0.2378 0.8827 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5235(2) 0.21088(18) 0.87173(18) 0.0331(5) Uani 1 1 d . . . . .
C12 C 0.5816(2) 0.2121(2) 0.76747(18) 0.0376(6) Uani 1 1 d . . . . .
H12A H 0.5164 0.1920 0.7513 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6735(3) 0.1372(3) 0.7629(2) 0.0549(8) Uani 1 1 d . . . . .
H13A H 0.6345 0.0699 0.8138 0.082 Uiso 1 1 calc R U . . .
H13B H 0.7400 0.1563 0.7763 0.082 Uiso 1 1 calc R U . . .
H13C H 0.7051 0.1373 0.6954 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6398(2) 0.3181(2) 0.6872(2) 0.0518(8) Uani 1 1 d . . . . .
H14A H 0.5804 0.3656 0.6932 0.078 Uiso 1 1 calc R U . . .
H14B H 0.6670 0.3189 0.6196 0.078 Uiso 1 1 calc R U . . .
H14C H 0.7089 0.3376 0.6974 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2099(2) 0.1865(2) 1.0782(2) 0.0457(7) Uani 1 1 d . . . . .
H15A H 0.1697 0.1706 1.0395 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1645(3) 0.1023(3) 1.1852(2) 0.0626(9) Uani 1 1 d . . . . .
H16A H 0.1887 0.0388 1.1818 0.094 Uiso 1 1 calc R U . . .
H16B H 0.0764 0.0967 1.2163 0.094 Uiso 1 1 calc R U . . .
H16C H 0.1995 0.1176 1.2258 0.094 Uiso 1 1 calc DR U . . .
C17 C 0.1749(3) 0.2862(3) 1.0805(3) 0.0662(9) Uani 1 1 d . . . . .
H17A H 0.1978 0.3375 1.0111 0.099 Uiso 1 1 calc R U . . .
H17B H 0.2168 0.3055 1.1146 0.099 Uiso 1 1 calc R U . . .
H17C H 0.0875 0.2800 1.1172 0.099 Uiso 1 1 calc R U . . .
C18 C 0.05304(18) 0.31213(16) 0.76764(16) 0.0254(5) Uani 1 1 d . . . . .
C19 C -0.0243(2) 0.34837(17) 0.83590(17) 0.0298(5) Uani 1 1 d . . . . .
C20 C -0.1080(2) 0.40954(19) 0.80783(19) 0.0367(6) Uani 1 1 d . . . . .
H20A H -0.1621 0.4340 0.8534 0.044 Uiso 1 1 calc R U . . .
C21 C -0.1134(2) 0.43509(19) 0.7145(2) 0.0408(6) Uani 1 1 d . . . . .
H21A H -0.1721 0.4756 0.6970 0.049 Uiso 1 1 calc R U . . .
C22 C -0.0336(2) 0.40194(19) 0.64684(19) 0.0369(6) Uani 1 1 d . . . . .
H22A H -0.0371 0.4214 0.5824 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0520(2) 0.34057(17) 0.67069(17) 0.0306(5) Uani 1 1 d . . . . .
C24 C 0.1427(2) 0.31223(19) 0.59097(17) 0.0343(5) Uani 1 1 d . . . . .
H24A H 0.1884 0.2609 0.6241 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0828(3) 0.2664(2) 0.5440(2) 0.0524(7) Uani 1 1 d . . . . .
H25A H 0.0264 0.2071 0.5975 0.079 Uiso 1 1 calc R U . . .
H25B H 0.1449 0.2468 0.4951 0.079 Uiso 1 1 calc DR U . . .
H25C H 0.0388 0.3159 0.5096 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2327(2) 0.4038(2) 0.50859(18) 0.0405(6) Uani 1 1 d . . . . .
H26A H 0.2664 0.4348 0.5399 0.061 Uiso 1 1 calc R U . . .
H26B H 0.1914 0.4525 0.4703 0.061 Uiso 1 1 calc R U . . .
H26C H 0.2979 0.3829 0.4628 0.061 Uiso 1 1 calc R U . . .
C27 C -0.0181(2) 0.32373(17) 0.93787(17) 0.0318(5) Uani 1 1 d . . . . .
H27A H 0.0621 0.2996 0.9335 0.038 Uiso 1 1 calc R U . . .
C28 C -0.1121(4) 0.2384(3) 1.0223(2) 0.0776(12) Uani 1 1 d . . . . .
H28A H -0.1033 0.2232 1.0861 0.116 Uiso 1 1 calc R U . . .
H28B H -0.1013 0.1790 1.0076 0.116 Uiso 1 1 calc R U . . .
H28C H -0.1927 0.2577 1.0278 0.116 Uiso 1 1 calc R U . . .
C29 C -0.0200(3) 0.4158(2) 0.9592(3) 0.0612(9) Uani 1 1 d . . . . .
H29A H -0.0037 0.3986 1.0203 0.092 Uiso 1 1 calc R U . . .
H29B H -0.0995 0.4393 0.9694 0.092 Uiso 1 1 calc R U . . .
H29C H 0.0419 0.4688 0.9016 0.092 Uiso 1 1 calc R U . . .
O3 O 0.47864(15) 0.55413(13) 0.71540(13) 0.0397(4) Uani 1 1 d D U . . .
C30 C 0.4823(2) 0.56942(19) 0.79833(19) 0.0364(5) Uani 1 1 d D U . . .
C31 C 0.5807(6) 0.6521(5) 0.7575(6) 0.0582(19) Uani 0.457(4) 1 d D U P A 1
H31A H 0.5627 0.7138 0.7113 0.087 Uiso 0.457(4) 1 calc R U P A 1
H31B H 0.6575 0.6339 0.7209 0.087 Uiso 0.457(4) 1 calc R U P A 1
H31C H 0.5863 0.6629 0.8135 0.087 Uiso 0.457(4) 1 calc R U P A 1
C32 C 0.5166(5) 0.4667(4) 0.8559(5) 0.0429(14) Uani 0.457(4) 1 d D U P A 1
H32A H 0.4516 0.4139 0.8794 0.064 Uiso 0.457(4) 1 calc R U P A 1
H32B H 0.5289 0.4670 0.9141 0.064 Uiso 0.457(4) 1 calc R U P A 1
H32C H 0.5913 0.4540 0.8106 0.064 Uiso 0.457(4) 1 calc R U P A 1
C33 C 0.3615(5) 0.5862(5) 0.8651(5) 0.0463(15) Uani 0.457(4) 1 d D U P A 1
H33A H 0.3384 0.6500 0.8270 0.070 Uiso 0.457(4) 1 calc R U P A 1
H33B H 0.3682 0.5880 0.9248 0.070 Uiso 0.457(4) 1 calc R U P A 1
H33C H 0.3001 0.5313 0.8866 0.070 Uiso 0.457(4) 1 calc R U P A 1
C32A C 0.6063(4) 0.5501(4) 0.8064(4) 0.0466(13) Uani 0.543(4) 1 d D U P A 2
H32D H 0.6707 0.5907 0.7412 0.070 Uiso 0.543(4) 1 calc R U P A 2
H32E H 0.6158 0.4789 0.8245 0.070 Uiso 0.543(4) 1 calc R U P A 2
H32F H 0.6107 0.5685 0.8587 0.070 Uiso 0.543(4) 1 calc R U P A 2
C33A C 0.3840(5) 0.5062(5) 0.8994(4) 0.0533(15) Uani 0.543(4) 1 d D U P A 2
H33D H 0.3050 0.5202 0.8961 0.080 Uiso 0.543(4) 1 calc R U P A 2
H33E H 0.3914 0.5225 0.9520 0.080 Uiso 0.543(4) 1 calc R U P A 2
H33F H 0.3920 0.4350 0.9157 0.080 Uiso 0.543(4) 1 calc R U P A 2
C31A C 0.4720(6) 0.6822(4) 0.7691(5) 0.0627(19) Uani 0.543(4) 1 d D . P A 2
H31D H 0.3942 0.6968 0.7634 0.094 Uiso 0.543(4) 1 calc R U P A 2
H31E H 0.5375 0.7214 0.7039 0.094 Uiso 0.543(4) 1 calc R U P A 2
H31F H 0.4779 0.7000 0.8212 0.094 Uiso 0.543(4) 1 calc R U P A 2
C34 C 0.2204(2) 0.66688(18) 0.65096(18) 0.0343(5) Uani 1 1 d . . . . .
C35 C 0.3264(3) 0.7467(2) 0.5713(3) 0.0592(8) Uani 1 1 d . . . . .
H35A H 0.3852 0.7177 0.5296 0.089 Uiso 1 1 calc R U . . .
H35B H 0.3648 0.7706 0.6048 0.089 Uiso 1 1 calc R U . . .
H35C H 0.2972 0.8030 0.5283 0.089 Uiso 1 1 calc DR U . . .
C36 C 0.1297(3) 0.7095(2) 0.7175(2) 0.0578(8) Uani 1 1 d . . . . .
H36A H 0.0630 0.6572 0.7693 0.087 Uiso 1 1 calc R U . . .
H36B H 0.0983 0.7654 0.6761 0.087 Uiso 1 1 calc R U . . .
H36C H 0.1689 0.7337 0.7504 0.087 Uiso 1 1 calc R U . . .
C37 C 0.1628(3) 0.6276(3) 0.6005(2) 0.0549(8) Uani 1 1 d . . . . .
H37A H 0.0941 0.5771 0.6521 0.082 Uiso 1 1 calc R U . . .
H37B H 0.2220 0.5972 0.5607 0.082 Uiso 1 1 calc R U . . .
H37C H 0.1346 0.6831 0.5557 0.082 Uiso 1 1 calc R U . . .
O6 O 0.4192(11) 0.1129(6) 0.6365(11) 0.0909(17) Uani 0.682(10) 1 d D U P B 1
C38 C 0.4552(8) 0.0244(6) 0.6903(7) 0.0860(17) Uani 0.682(10) 1 d D U P B 1
H38A H 0.4405 0.0192 0.7587 0.103 Uiso 0.682(10) 1 calc R U P B 1
H38B H 0.5427 0.0241 0.6551 0.103 Uiso 0.682(10) 1 calc R U P B 1
C39 C 0.3846(7) -0.0650(5) 0.6991(7) 0.110(2) Uani 0.682(10) 1 d D U P B 1
H39A H 0.3465 -0.1150 0.7702 0.131 Uiso 0.682(10) 1 calc R U P B 1
H39B H 0.4368 -0.0980 0.6573 0.131 Uiso 0.682(10) 1 calc R U P B 1
C40 C 0.2900(7) -0.0144(4) 0.6584(5) 0.1061(19) Uani 0.682(10) 1 d D U P B 1
H40A H 0.2179 -0.0085 0.7123 0.127 Uiso 0.682(10) 1 calc R U P B 1
H40B H 0.2652 -0.0509 0.6261 0.127 Uiso 0.682(10) 1 calc R U P B 1
C41 C 0.3606(8) 0.0882(4) 0.5807(6) 0.0990(18) Uani 0.682(10) 1 d D U P B 1
H41A H 0.4206 0.0841 0.5191 0.119 Uiso 0.682(10) 1 calc R U P B 1
H41B H 0.3060 0.1380 0.5615 0.119 Uiso 0.682(10) 1 calc R U P B 1
O6A O 0.407(2) 0.1114(13) 0.631(2) 0.083(2) Uani 0.318(10) 1 d D U P B 2
C38A C 0.4590(15) 0.0204(13) 0.6696(17) 0.095(3) Uani 0.318(10) 1 d D U P B 2
H38C H 0.4899 0.0208 0.7197 0.113 Uiso 0.318(10) 1 calc R U P B 2
H38D H 0.5250 0.0104 0.6144 0.113 Uiso 0.318(10) 1 calc R U P B 2
C39A C 0.3504(13) -0.0594(11) 0.7190(9) 0.100(3) Uani 0.318(10) 1 d D U P B 2
H39C H 0.2829 -0.0508 0.7743 0.120 Uiso 0.318(10) 1 calc R U P B 2
H39D H 0.3717 -0.1287 0.7428 0.120 Uiso 0.318(10) 1 calc R U P B 2
C40A C 0.3273(15) -0.0270(8) 0.6220(10) 0.105(3) Uani 0.318(10) 1 d D U P B 2
H40C H 0.3986 -0.0264 0.5637 0.127 Uiso 0.318(10) 1 calc R U P B 2
H40D H 0.2556 -0.0658 0.6309 0.127 Uiso 0.318(10) 1 calc R U P B 2
C41A C 0.3047(16) 0.0775(9) 0.6184(13) 0.096(2) Uani 0.318(10) 1 d D U P B 2
H41C H 0.3012 0.1231 0.5529 0.115 Uiso 0.318(10) 1 calc R U P B 2
H41D H 0.2280 0.0744 0.6737 0.115 Uiso 0.318(10) 1 calc R U P B 2
O7 O 0.032(2) 0.0023(16) 0.515(2) 0.154(4) Uani 0.197(7) 1 d D U P C -1
C42 C -0.061(3) 0.066(3) 0.533(5) 0.148(4) Uani 0.197(7) 1 d D U P C -1
H42A H -0.0301 0.1367 0.4845 0.177 Uiso 0.197(7) 1 calc R U P C -1
H42B H -0.0843 0.0619 0.6026 0.177 Uiso 0.197(7) 1 calc R U P C -1
C43 C -0.168(3) 0.0307(11) 0.522(3) 0.146(5) Uani 0.197(7) 1 d D U P C -1
H43A H -0.2422 0.0553 0.5558 0.175 Uiso 0.197(7) 1 calc R U P C -1
H43B H -0.1543 0.0543 0.4495 0.175 Uiso 0.197(7) 1 calc R U P C -1
C44 C -0.177(2) -0.0801(14) 0.5714(14) 0.146(5) Uani 0.197(7) 1 d D U P C -1
H44A H -0.2012 -0.1122 0.5350 0.176 Uiso 0.197(7) 1 calc R U P C -1
H44B H -0.2344 -0.1076 0.6431 0.176 Uiso 0.197(7) 1 calc R U P C -1
C45 C -0.048(3) -0.0906(15) 0.561(3) 0.157(5) Uani 0.197(7) 1 d D U P C -1
H45A H -0.0474 -0.1302 0.6291 0.189 Uiso 0.197(7) 1 calc R U P C -1
H45B H -0.0133 -0.1297 0.5203 0.189 Uiso 0.197(7) 1 calc R U P C -1
O7A O 0.1756(14) 0.0110(10) 0.4494(15) 0.159(4) Uani 0.302(7) 1 d D U P D -2
C42A C 0.0938(19) 0.0277(11) 0.5382(16) 0.155(4) Uani 0.302(7) 1 d D U P D -2
H42C H 0.1283 0.0840 0.5438 0.186 Uiso 0.302(7) 1 calc DR U P D -2
H42D H 0.0750 -0.0334 0.6019 0.186 Uiso 0.302(7) 1 calc R U P D -2
C43A C -0.016(2) 0.053(2) 0.512(3) 0.151(4) Uani 0.302(7) 1 d D U P D -2
H43C H -0.0843 0.0605 0.5680 0.181 Uiso 0.302(7) 1 calc R U P D -2
H43D H 0.0020 0.1152 0.4493 0.181 Uiso 0.302(7) 1 calc R U P D -2
C44A C -0.0416(18) -0.0372(18) 0.498(3) 0.151(4) Uani 0.302(7) 1 d D U P D -2
H44C H -0.0749 -0.0210 0.4458 0.181 Uiso 0.302(7) 1 calc R U P D -2
H44D H -0.0965 -0.0910 0.5625 0.181 Uiso 0.302(7) 1 calc R U P D -2
C45A C 0.0878(19) -0.0645(19) 0.464(3) 0.158(4) Uani 0.302(7) 1 d D U P D -2
H45C H 0.0922 -0.1299 0.5160 0.189 Uiso 0.302(7) 1 calc R U P D -2
H45D H 0.1081 -0.0716 0.4002 0.189 Uiso 0.302(7) 1 calc R U P D -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
Al1 O1 1.6906(16) . ?
Al1 O5 1.7376(15) . ?
Al1 N1 1.8886(18) . ?
Al1 N2 1.8967(18) . ?
Al1 Li1 3.096(4) . ?
Si1 O2 1.5783(15) . ?
Si1 O1 1.6273(15) . ?
Si1 O4 1.6322(18) . ?
Si1 O3 1.6393(17) . ?
Si1 Li1 3.084(4) . ?
O2 Li1 1.813(4) 2_666 ?
O2 Li1 1.889(4) . ?
O4 C34 1.411(3) . ?
O5 Li1 1.871(4) . ?
N1 C2 1.339(3) . ?
N1 C6 1.451(3) . ?
N2 C4 1.336(3) . ?
N2 C18 1.451(3) . ?
Li1 O2 1.813(4) 2_666 ?
Li1 Li1 2.334(7) 2_666 ?
C1 C2 1.502(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.507(3) . ?
C6 C7 1.401(3) . ?
C6 C11 1.402(3) . ?
C7 C8 1.395(3) . ?
C7 C15 1.529(4) . ?
C8 C9 1.377(4) . ?
C9 C10 1.378(4) . ?
C10 C11 1.400(3) . ?
C11 C12 1.512(3) . ?
C12 C13 1.526(4) . ?
C12 C14 1.535(4) . ?
C15 C17 1.515(4) . ?
C15 C16 1.529(4) . ?
C18 C19 1.402(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.393(3) . ?
C19 C27 1.521(3) . ?
C20 C21 1.383(4) . ?
C21 C22 1.377(4) . ?
C22 C23 1.394(3) . ?
C23 C24 1.511(3) . ?
C24 C26 1.529(3) . ?
C24 C25 1.536(3) . ?
C27 C28 1.508(4) . ?
C27 C29 1.515(4) . ?
O3 C30 1.423(3) . ?
C30 C31 1.492(6) . ?
C30 C33A 1.511(5) . ?
C30 C33 1.519(6) . ?
C30 C31A 1.542(5) . ?
C30 C32 1.542(6) . ?
C30 C32A 1.548(5) . ?
C34 C37 1.503(4) . ?
C34 C36 1.512(4) . ?
C34 C35 1.525(4) . ?
O6 C38 1.386(8) . ?
O6 C41 1.462(9) . ?
C38 C39 1.528(4) . ?
C39 C40 1.528(4) . ?
C40 C41 1.529(4) . ?
O6A C38A 1.446(13) . ?
O6A C41A 1.457(13) . ?
C38A C39A 1.528(4) . ?
C39A C40A 1.528(4) . ?
C40A C41A 1.528(4) . ?
O7 C42 1.442(15) . ?
O7 C45 1.449(15) . ?
C42 C43 1.513(16) . ?
C43 C44 1.482(15) . ?
C44 C45 1.518(15) . ?
O7A C45A 1.455(14) . ?
O7A C42A 1.483(15) . ?
C42A C43A 1.515(15) . ?
C43A C44A 1.490(15) . ?
C44A C45A 1.537(15) . ?

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
O1 Al1 O5 113.72(8) . . ?
O1 Al1 N1 112.69(8) . . ?
O5 Al1 N1 109.53(8) . . ?
O1 Al1 N2 115.80(8) . . ?
O5 Al1 N2 106.30(8) . . ?
N1 Al1 N2 97.48(8) . . ?
O1 Al1 Li1 82.16(9) . . ?
O5 Al1 Li1 32.19(8) . . ?
N1 Al1 Li1 131.54(9) . . ?
N2 Al1 Li1 117.71(9) . . ?
O2 Si1 O1 111.99(8) . . ?
O2 Si1 O4 115.71(9) . . ?
O1 Si1 O4 104.06(10) . . ?
O2 Si1 O3 108.28(8) . . ?
O1 Si1 O3 109.13(9) . . ?
O4 Si1 O3 107.42(11) . . ?
O2 Si1 Li1 29.95(9) . . ?
O1 Si1 Li1 83.46(8) . . ?
O4 Si1 Li1 135.14(10) . . ?
O3 Si1 Li1 111.56(10) . . ?
Si1 O1 Al1 134.47(9) . . ?
Si1 O2 Li1 148.55(16) . 2_666 ?
Si1 O2 Li1 125.39(14) . . ?
Li1 O2 Li1 78.15(18) 2_666 . ?
C34 O4 Si1 132.59(15) . . ?
Al1 O5 Li1 118.15(14) . . ?
C2 N1 C6 118.66(18) . . ?
C2 N1 Al1 118.56(14) . . ?
C6 N1 Al1 122.51(14) . . ?
C4 N2 C18 118.90(17) . . ?
C4 N2 Al1 118.59(14) . . ?
C18 N2 Al1 122.07(13) . . ?
O2 Li1 O5 145.7(2) 2_666 . ?
O2 Li1 O2 101.85(18) 2_666 . ?
O5 Li1 O2 112.24(19) . . ?
O2 Li1 Li1 52.37(14) 2_666 2_666 ?
O5 Li1 Li1 161.4(3) . 2_666 ?
O2 Li1 Li1 49.48(14) . 2_666 ?
O2 Li1 Si1 124.22(17) 2_666 . ?
O5 Li1 Si1 88.79(14) . . ?
O2 Li1 Si1 24.66(7) . . ?
Li1 Li1 Si1 72.62(17) 2_666 . ?
O2 Li1 Al1 173.6(2) 2_666 . ?
O5 Li1 Al1 29.66(8) . . ?
O2 Li1 Al1 82.59(13) . . ?
Li1 Li1 Al1 131.9(2) 2_666 . ?
Si1 Li1 Al1 59.35(7) . . ?
N1 C2 C3 122.7(2) . . ?
N1 C2 C1 119.4(2) . . ?
C3 C2 C1 117.9(2) . . ?
C2 C3 C4 127.8(2) . . ?
N2 C4 C3 122.96(19) . . ?
N2 C4 C5 120.02(19) . . ?
C3 C4 C5 117.02(19) . . ?
C7 C6 C11 121.5(2) . . ?
C7 C6 N1 118.7(2) . . ?
C11 C6 N1 119.8(2) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C15 118.9(2) . . ?
C6 C7 C15 122.7(2) . . ?
C9 C8 C7 120.8(2) . . ?
C8 C9 C10 120.3(2) . . ?
C9 C10 C11 121.1(2) . . ?
C10 C11 C6 117.8(2) . . ?
C10 C11 C12 119.6(2) . . ?
C6 C11 C12 122.5(2) . . ?
C11 C12 C13 112.1(2) . . ?
C11 C12 C14 111.0(2) . . ?
C13 C12 C14 110.7(2) . . ?
C17 C15 C7 109.4(3) . . ?
C17 C15 C16 110.9(3) . . ?
C7 C15 C16 113.1(2) . . ?
C19 C18 C23 121.6(2) . . ?
C19 C18 N2 118.13(19) . . ?
C23 C18 N2 120.3(2) . . ?
C20 C19 C18 118.2(2) . . ?
C20 C19 C27 119.8(2) . . ?
C18 C19 C27 122.0(2) . . ?
C21 C20 C19 120.9(2) . . ?
C22 C21 C20 120.1(2) . . ?
C21 C22 C23 121.6(2) . . ?
C22 C23 C18 117.5(2) . . ?
C22 C23 C24 119.2(2) . . ?
C18 C23 C24 123.2(2) . . ?
C23 C24 C26 110.0(2) . . ?
C23 C24 C25 112.7(2) . . ?
C26 C24 C25 110.3(2) . . ?
C28 C27 C29 113.1(3) . . ?
C28 C27 C19 111.9(2) . . ?
C29 C27 C19 112.2(2) . . ?
C30 O3 Si1 133.64(15) . . ?
O3 C30 C31 107.9(3) . . ?
O3 C30 C33A 114.5(3) . . ?
O3 C30 C33 113.8(3) . . ?
C31 C30 C33 113.4(4) . . ?
O3 C30 C31A 104.1(3) . . ?
C33A C30 C31A 111.1(4) . . ?
O3 C30 C32 99.4(3) . . ?
C31 C30 C32 111.6(4) . . ?
C33 C30 C32 109.9(4) . . ?
O3 C30 C32A 110.6(3) . . ?
C33A C30 C32A 108.8(3) . . ?
C31A C30 C32A 107.5(3) . . ?
O4 C34 C37 109.5(2) . . ?
O4 C34 C36 106.5(2) . . ?
C37 C34 C36 110.9(2) . . ?
O4 C34 C35 109.5(2) . . ?
C37 C34 C35 110.0(2) . . ?
C36 C34 C35 110.3(2) . . ?
C38 O6 C41 106.2(6) . . ?
O6 C38 C39 109.6(6) . . ?
C38 C39 C40 101.7(6) . . ?
C39 C40 C41 100.8(6) . . ?
O6 C41 C40 101.8(7) . . ?
C38A O6A C41A 103.8(10) . . ?
O6A C38A C39A 101.6(12) . . ?
C38A C39A C40A 93.6(11) . . ?
C41A C40A C39A 91.7(10) . . ?
O6A C41A C40A 104.7(10) . . ?
C42 O7 C45 97.4(16) . . ?
O7 C42 C43 107.9(17) . . ?
C44 C43 C42 104.0(16) . . ?
C43 C44 C45 98.9(12) . . ?
O7 C45 C44 116.1(13) . . ?
C45A O7A C42A 92.8(14) . . ?
O7A C42A C43A 100.9(14) . . ?
C44A C43A C42A 100.6(12) . . ?
C43A C44A C45A 98.5(12) . . ?
O7A C45A C44A 112.1(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O6 0.857(10) 1.919(14) 2.768(10) 171(2) .
O5 H5 O6A 0.857(10) 1.973(19) 2.829(16) 177(2) .

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.051

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_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_Comp3
_database_code_depnum_ccdc_archive 'CCDC 1423190'
_audit_update_record             
;
2015-10-25 deposited with the CCDC.
2015-11-12 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         'C39 H66 Al2 N2 O5 Si, C4 H8 O'
_chemical_formula_sum            'C43 H74 Al2 N2 O6 Si'
_chemical_formula_weight         797.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   11.5690(10)
_cell_length_b                   23.280(2)
_cell_length_c                   17.560(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.630(10)
_cell_angle_gamma                90
_cell_volume                     4706.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.02

_exptl_crystal_description       PRISM
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.336
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_process_details   'Sadabs, Sheldrick 2007'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            31013
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.749
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8269
_reflns_number_gt                6613
_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       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0569P)²+1.5003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8269
_refine_ls_number_parameters     594
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.26808(5) 0.14949(2) 0.25946(3) 0.01341(14) Uani 1 1 d . . . . .
Al2 Al 0.13733(5) 0.13454(3) 0.08292(3) 0.01892(16) Uani 1 1 d . . . . .
O1 O 0.25310(11) 0.07686(6) 0.25667(7) 0.0165(3) Uani 1 1 d . . . . .
O2 O 0.14427(11) 0.06474(6) 0.11863(8) 0.0199(3) Uani 1 1 d . . . . .
O4 O 0.32213(12) -0.00433(6) 0.17041(8) 0.0213(3) Uani 1 1 d D . . . .
O5 O 0.19981(11) 0.17525(6) 0.17108(8) 0.0167(3) Uani 1 1 d D . . . .
H5 H 0.1914(18) 0.2101(4) 0.1675(12) 0.020 Uiso 1 1 d D U . . .
N1 N 0.21123(13) 0.18361(7) 0.34553(9) 0.0144(4) Uani 1 1 d . . . . .
N2 N 0.42325(13) 0.17709(7) 0.27677(9) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.20848(17) 0.25769(9) 0.44598(12) 0.0208(5) Uani 1 1 d . . . . .
H1A H 0.1737 0.2295 0.4783 0.031 Uiso 1 1 calc R U . . .
H1B H 0.1477 0.2831 0.4222 0.031 Uiso 1 1 calc R U . . .
H1C H 0.2662 0.2805 0.4774 0.031 Uiso 1 1 calc R U . . .
C2 C 0.26621(16) 0.22712(8) 0.38486(11) 0.0168(4) Uani 1 1 d . . . . .
C3 C 0.37732(17) 0.24512(9) 0.37245(11) 0.0189(4) Uani 1 1 d . . . . .
H3A H 0.4041 0.2791 0.3984 0.023 Uiso 1 1 calc R U . . .
C4 C 0.45452(16) 0.21921(8) 0.32637(11) 0.0163(4) Uani 1 1 d . . . . .
C5 C 0.57773(17) 0.24087(9) 0.33791(12) 0.0227(5) Uani 1 1 d . . . . .
H5A H 0.6277 0.2162 0.3100 0.034 Uiso 1 1 calc R U . . .
H5B H 0.6048 0.2402 0.3926 0.034 Uiso 1 1 calc R U . . .
H5C H 0.5808 0.2803 0.3187 0.034 Uiso 1 1 calc R U . . .
C6 C 0.11234(16) 0.15853(8) 0.37873(11) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.00006(17) 0.18007(9) 0.36040(12) 0.0188(4) Uani 1 1 d . . . . .
C8 C -0.09044(18) 0.15441(9) 0.39477(12) 0.0241(5) Uani 1 1 d . . . . .
H8A H -0.1676 0.1678 0.3824 0.029 Uiso 1 1 calc R U . . .
C9 C -0.07041(19) 0.11001(10) 0.44631(13) 0.0276(5) Uani 1 1 d . . . . .
H9A H -0.1332 0.0934 0.4695 0.033 Uiso 1 1 calc R U . . .
C10 C 0.04077(19) 0.08979(9) 0.46410(12) 0.0255(5) Uani 1 1 d . . . . .
H10A H 0.0538 0.0592 0.4998 0.031 Uiso 1 1 calc R U . . .
C11 C 0.13420(18) 0.11317(8) 0.43097(12) 0.0198(5) Uani 1 1 d . . . . .
C12 C 0.25628(18) 0.09041(9) 0.45355(12) 0.0233(5) Uani 1 1 d . . . . .
H12A H 0.3091 0.1083 0.4185 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2642(2) 0.02553(10) 0.44439(15) 0.0361(6) Uani 1 1 d . . . . .
H13A H 0.2391 0.0150 0.3913 0.054 Uiso 1 1 calc R U . . .
H13B H 0.2140 0.0067 0.4787 0.054 Uiso 1 1 calc R U . . .
H13C H 0.3447 0.0131 0.4573 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2989(2) 0.10869(11) 0.53510(14) 0.0377(6) Uani 1 1 d . . . . .
H14A H 0.2974 0.1507 0.5388 0.057 Uiso 1 1 calc R U . . .
H14B H 0.3785 0.0949 0.5479 0.057 Uiso 1 1 calc R U . . .
H14C H 0.2481 0.0922 0.5709 0.057 Uiso 1 1 calc R U . . .
C15 C -0.02609(18) 0.22964(9) 0.30495(12) 0.0235(5) Uani 1 1 d . . . . .
H15A H 0.0497 0.2452 0.2911 0.028 Uiso 1 1 calc R U . . .
C16 C -0.0942(2) 0.20852(11) 0.23173(14) 0.0367(6) Uani 1 1 d . . . . .
H16A H -0.0504 0.1781 0.2088 0.055 Uiso 1 1 calc R U . . .
H16B H -0.1068 0.2405 0.1956 0.055 Uiso 1 1 calc R U . . .
H16C H -0.1694 0.1933 0.2436 0.055 Uiso 1 1 calc R U . . .
C17 C -0.09151(19) 0.27882(10) 0.33962(14) 0.0303(5) Uani 1 1 d . . . . .
H17A H -0.0463 0.2927 0.3861 0.045 Uiso 1 1 calc R U . . .
H17B H -0.1672 0.2650 0.3525 0.045 Uiso 1 1 calc R U . . .
H17C H -0.1029 0.3102 0.3025 0.045 Uiso 1 1 calc R U . . .
C18 C 0.51012(16) 0.15258(8) 0.23144(11) 0.0163(4) Uani 1 1 d . . . . .
C19 C 0.54565(16) 0.18358(9) 0.16936(11) 0.0186(4) Uani 1 1 d . . . . .
C20 C 0.62292(17) 0.15679(9) 0.12448(12) 0.0229(5) Uani 1 1 d . . . . .
H20A H 0.6475 0.1765 0.0816 0.027 Uiso 1 1 calc R U . . .
C21 C 0.66435(18) 0.10224(9) 0.14115(12) 0.0250(5) Uani 1 1 d . . . . .
H21A H 0.7162 0.0846 0.1095 0.030 Uiso 1 1 calc R U . . .
C22 C 0.63040(17) 0.07323(9) 0.20389(12) 0.0250(5) Uani 1 1 d . . . . .
H22A H 0.6604 0.0359 0.2153 0.030 Uiso 1 1 calc R U . . .
C23 C 0.55331(16) 0.09743(9) 0.25072(11) 0.0184(4) Uani 1 1 d . . . . .
C24 C 0.52349(17) 0.06665(9) 0.32270(12) 0.0216(5) Uani 1 1 d . . . . .
H24A H 0.4398 0.0746 0.3284 0.026 Uiso 1 1 calc R U . . .
C25 C 0.5378(2) 0.00179(10) 0.31971(14) 0.0337(6) Uani 1 1 d . . . . .
H25A H 0.4953 -0.0131 0.2728 0.051 Uiso 1 1 calc R U . . .
H25B H 0.5068 -0.0156 0.3643 0.051 Uiso 1 1 calc R U . . .
H25C H 0.6203 -0.0077 0.3201 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5939(2) 0.09007(11) 0.39374(14) 0.0411(6) Uani 1 1 d . . . . .
H26A H 0.5777 0.1311 0.3989 0.062 Uiso 1 1 calc R U . . .
H26B H 0.6769 0.0846 0.3890 0.062 Uiso 1 1 calc R U . . .
H26C H 0.5725 0.0696 0.4390 0.062 Uiso 1 1 calc R U . . .
C27 C 0.50912(18) 0.24530(9) 0.15083(12) 0.0225(5) Uani 1 1 d . . . . .
H27A H 0.4609 0.2589 0.1915 0.027 Uiso 1 1 calc R U . . .
C28 C 0.4353(2) 0.24962(10) 0.07402(13) 0.0314(5) Uani 1 1 d . . . . .
H28A H 0.3642 0.2270 0.0759 0.047 Uiso 1 1 calc R U . . .
H28B H 0.4794 0.2348 0.0334 0.047 Uiso 1 1 calc R U . . .
H28C H 0.4148 0.2899 0.0635 0.047 Uiso 1 1 calc R U . . .
C29 C 0.61442(19) 0.28540(9) 0.15067(13) 0.0291(5) Uani 1 1 d . . . . .
H29A H 0.6594 0.2843 0.2009 0.044 Uiso 1 1 calc R U . . .
H29B H 0.5877 0.3247 0.1396 0.044 Uiso 1 1 calc R U . . .
H29C H 0.6634 0.2728 0.1114 0.044 Uiso 1 1 calc R U . . .
Si1 Si 0.20752(5) 0.03139(2) 0.19035(3) 0.01621(14) Uani 1 1 d D . . . .
O3 O 0.12350(12) -0.01667(6) 0.22477(8) 0.0228(3) Uani 1 1 d D U . . .
C30A C -0.0012(5) -0.0151(4) 0.2275(5) 0.0280(12) Uani 0.68(3) 1 d D U P A 1
C31A C -0.0619(8) -0.0280(5) 0.1484(6) 0.0415(19) Uani 0.68(3) 1 d D U P A 1
H31A H -0.0327 -0.0643 0.1296 0.062 Uiso 0.68(3) 1 calc R U P A 1
H31B H -0.0464 0.0031 0.1132 0.062 Uiso 0.68(3) 1 calc R U P A 1
H31C H -0.1458 -0.0311 0.1515 0.062 Uiso 0.68(3) 1 calc R U P A 1
C32A C -0.0410(12) 0.0426(5) 0.2558(9) 0.036(2) Uani 0.68(3) 1 d D U P A 1
H32A H 0.0099 0.0543 0.3010 0.054 Uiso 0.68(3) 1 calc R U P A 1
H32B H -0.1210 0.0393 0.2692 0.054 Uiso 0.68(3) 1 calc R U P A 1
H32C H -0.0375 0.0714 0.2154 0.054 Uiso 0.68(3) 1 calc R U P A 1
C33A C -0.0264(9) -0.0620(5) 0.2838(9) 0.051(2) Uani 0.68(3) 1 d D U P A 1
H33A H 0.0163 -0.0541 0.3336 0.076 Uiso 0.68(3) 1 calc R U P A 1
H33B H -0.0019 -0.0992 0.2648 0.076 Uiso 0.68(3) 1 calc R U P A 1
H33C H -0.1099 -0.0630 0.2891 0.076 Uiso 0.68(3) 1 calc R U P A 1
C30B C 0.0024(11) -0.0180(8) 0.2372(11) 0.030(2) Uani 0.32(3) 1 d D U P A 2
C31B C -0.0054(19) -0.0542(9) 0.3082(12) 0.039(3) Uani 0.32(3) 1 d D U P A 2
H31D H 0.0369 -0.0351 0.3523 0.058 Uiso 0.32(3) 1 calc R U P A 2
H31E H 0.0291 -0.0920 0.3009 0.058 Uiso 0.32(3) 1 calc R U P A 2
H31F H -0.0870 -0.0588 0.3174 0.058 Uiso 0.32(3) 1 calc R U P A 2
C32B C -0.035(2) 0.0435(9) 0.2490(19) 0.028(3) Uani 0.32(3) 1 d D U P A 2
H32D H -0.0072 0.0559 0.3009 0.043 Uiso 0.32(3) 1 calc R U P A 2
H32E H -0.1201 0.0458 0.2421 0.043 Uiso 0.32(3) 1 calc R U P A 2
H32F H -0.0025 0.0684 0.2116 0.043 Uiso 0.32(3) 1 calc R U P A 2
C33B C -0.0614(18) -0.0447(11) 0.1664(12) 0.043(3) Uani 0.32(3) 1 d D U P A 2
H33D H -0.0360 -0.0846 0.1617 0.064 Uiso 0.32(3) 1 calc R U P A 2
H33E H -0.0442 -0.0230 0.1211 0.064 Uiso 0.32(3) 1 calc R U P A 2
H33F H -0.1452 -0.0439 0.1708 0.064 Uiso 0.32(3) 1 calc R U P A 2
C34 C 0.34026(19) -0.03626(9) 0.10183(12) 0.0248(5) Uani 1 1 d D . . . .
C35 C 0.2377(2) -0.07566(10) 0.08009(14) 0.0347(6) Uani 1 1 d D . . . .
H35A H 0.2250 -0.1005 0.1236 0.052 Uiso 1 1 calc R U . . .
H35B H 0.2539 -0.0994 0.0363 0.052 Uiso 1 1 calc R U . . .
H35C H 0.1680 -0.0525 0.0664 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3559(2) 0.00587(10) 0.03757(13) 0.0309(5) Uani 1 1 d D . . . .
H36A H 0.2823 0.0257 0.0231 0.046 Uiso 1 1 calc R U . . .
H36B H 0.3799 -0.0150 -0.0067 0.046 Uiso 1 1 calc R U . . .
H36C H 0.4156 0.0341 0.0549 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4505(2) -0.07079(10) 0.12071(14) 0.0355(6) Uani 1 1 d D . . . .
H37A H 0.4398 -0.0973 0.1628 0.053 Uiso 1 1 calc R U . . .
H37B H 0.5151 -0.0447 0.1360 0.053 Uiso 1 1 calc R U . . .
H37C H 0.4678 -0.0927 0.0756 0.053 Uiso 1 1 calc R U . . .
C38 C -0.02218(18) 0.16115(9) 0.05310(13) 0.0274(5) Uani 1 1 d . . . . .
H38A H -0.0746 0.1449 0.0881 0.041 Uiso 1 1 calc R U . . .
H38B H -0.0467 0.1486 0.0007 0.041 Uiso 1 1 calc R U . . .
H38C H -0.0247 0.2032 0.0557 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2342(2) 0.14725(10) -0.00191(13) 0.0313(5) Uani 1 1 d . . . . .
H39A H 0.3150 0.1373 0.0149 0.047 Uiso 1 1 calc R U . . .
H39B H 0.2297 0.1877 -0.0173 0.047 Uiso 1 1 calc R U . . .
H39C H 0.2061 0.1230 -0.0455 0.047 Uiso 1 1 calc R U . . .
O6A O 0.1639(4) 0.28755(17) 0.1616(3) 0.0415(10) Uani 0.791(8) 1 d D U P B 1
C40A C 0.2178(10) 0.3292(2) 0.2154(3) 0.0394(10) Uani 0.791(8) 1 d D U P B 1
H40A H 0.3035 0.3269 0.2178 0.047 Uiso 0.791(8) 1 calc R U P B 1
H40B H 0.1938 0.3228 0.2673 0.047 Uiso 0.791(8) 1 calc R U P B 1
C41A C 0.1754(4) 0.38572(13) 0.18461(19) 0.0372(10) Uani 0.791(8) 1 d D U P B 1
H41A H 0.2270 0.4175 0.2041 0.045 Uiso 0.791(8) 1 calc R U P B 1
H41B H 0.0952 0.3936 0.1969 0.045 Uiso 0.791(8) 1 calc R U P B 1
C42A C 0.1803(5) 0.3763(2) 0.0991(3) 0.0407(12) Uani 0.791(8) 1 d D U P B 1
H42A H 0.1280 0.4033 0.0688 0.049 Uiso 0.791(8) 1 calc R U P B 1
H42B H 0.2604 0.3814 0.0848 0.049 Uiso 0.791(8) 1 calc R U P B 1
C43A C 0.1408(5) 0.3160(2) 0.0871(3) 0.0372(13) Uani 0.791(8) 1 d D U P B 1
H43A H 0.0569 0.3148 0.0695 0.045 Uiso 0.791(8) 1 calc R U P B 1
H43B H 0.1843 0.2970 0.0483 0.045 Uiso 0.791(8) 1 calc R U P B 1
O6B O 0.2013(14) 0.2862(7) 0.1527(10) 0.038(2) Uani 0.209(8) 1 d D U P B 2
C40B C 0.210(4) 0.3269(9) 0.2167(10) 0.040(2) Uani 0.209(8) 1 d D U P B 2
H40C H 0.2738 0.3173 0.2566 0.048 Uiso 0.209(8) 1 calc R U P B 2
H40D H 0.1362 0.3318 0.2398 0.048 Uiso 0.209(8) 1 calc R U P B 2
C41B C 0.2386(16) 0.3769(6) 0.1682(8) 0.043(2) Uani 0.209(8) 1 d D U P B 2
H41C H 0.2377 0.4134 0.1972 0.051 Uiso 0.209(8) 1 calc R U P B 2
H41D H 0.3157 0.3722 0.1490 0.051 Uiso 0.209(8) 1 calc R U P B 2
C42B C 0.1435(17) 0.3756(8) 0.1040(12) 0.043(2) Uani 0.209(8) 1 d D U P B 2
H42C H 0.0749 0.3976 0.1171 0.052 Uiso 0.209(8) 1 calc R U P B 2
H42D H 0.1702 0.3915 0.0564 0.052 Uiso 0.209(8) 1 calc R U P B 2
C43B C 0.116(2) 0.3132(9) 0.0956(13) 0.041(2) Uani 0.209(8) 1 d D U P B 2
H43C H 0.0359 0.3051 0.1069 0.049 Uiso 0.209(8) 1 calc R U P B 2
H43D H 0.1269 0.2996 0.0433 0.049 Uiso 0.209(8) 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
Al1 O1 1.7000(14) . ?
Al1 O5 1.7752(14) . ?
Al1 N1 1.8822(17) . ?
Al1 N2 1.9028(16) . ?
Al2 O2 1.7407(15) . ?
Al2 O5 1.8967(14) . ?
Al2 C38 1.968(2) . ?
Al2 C39 1.972(2) . ?
O1 Si1 1.6231(14) . ?
O2 Si1 1.5948(14) . ?
O4 C34 1.448(2) . ?
O4 Si1 1.6321(14) . ?
N1 C2 1.350(2) . ?
N1 C6 1.456(2) . ?
N2 C4 1.338(2) . ?
N2 C18 1.458(2) . ?
C1 C2 1.498(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.507(3) . ?
C6 C7 1.400(3) . ?
C6 C11 1.405(3) . ?
C7 C8 1.393(3) . ?
C7 C15 1.521(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.524(3) . ?
C12 C13 1.523(3) . ?
C12 C14 1.528(3) . ?
C15 C16 1.522(3) . ?
C15 C17 1.531(3) . ?
C18 C19 1.402(3) . ?
C18 C23 1.407(3) . ?
C19 C20 1.396(3) . ?
C19 C27 1.524(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.522(3) . ?
C24 C25 1.521(3) . ?
C24 C26 1.522(3) . ?
C27 C28 1.527(3) . ?
C27 C29 1.535(3) . ?
Si1 O3 1.6362(15) . ?
O3 C30B 1.439(12) . ?
O3 C30A 1.449(6) . ?
C30A C32A 1.519(7) . ?
C30A C33A 1.519(7) . ?
C30A C31A 1.524(7) . ?
C30B C31B 1.515(12) . ?
C30B C33B 1.516(12) . ?
C30B C32B 1.516(12) . ?
C34 C37 1.516(3) . ?
C34 C35 1.519(3) . ?
C34 C36 1.519(3) . ?
O6A C40A 1.451(6) . ?
O6A C43A 1.468(5) . ?
C40A C41A 1.487(7) . ?
C41A C42A 1.524(5) . ?
C42A C43A 1.485(5) . ?
O6B C40B 1.467(15) . ?
O6B C43B 1.473(15) . ?
C40B C41B 1.497(15) . ?
C41B C42B 1.497(14) . ?
C42B C43B 1.490(14) . ?

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
O1 Al1 O5 105.99(7) . . ?
O1 Al1 N1 113.59(7) . . ?
O5 Al1 N1 113.51(7) . . ?
O1 Al1 N2 115.61(7) . . ?
O5 Al1 N2 110.94(7) . . ?
N1 Al1 N2 97.35(7) . . ?
O2 Al2 O5 99.91(6) . . ?
O2 Al2 C38 113.49(8) . . ?
O5 Al2 C38 109.40(8) . . ?
O2 Al2 C39 113.74(9) . . ?
O5 Al2 C39 110.01(8) . . ?
C38 Al2 C39 109.83(10) . . ?
Si1 O1 Al1 133.98(8) . . ?
Si1 O2 Al2 137.75(8) . . ?
C34 O4 Si1 128.84(12) . . ?
Al1 O5 Al2 130.24(8) . . ?
C2 N1 C6 116.46(16) . . ?
C2 N1 Al1 122.91(13) . . ?
C6 N1 Al1 120.16(12) . . ?
C4 N2 C18 119.05(15) . . ?
C4 N2 Al1 122.82(13) . . ?
C18 N2 Al1 118.08(12) . . ?
N1 C2 C3 122.89(18) . . ?
N1 C2 C1 120.14(17) . . ?
C3 C2 C1 116.96(17) . . ?
C2 C3 C4 127.84(18) . . ?
N2 C4 C3 123.05(17) . . ?
N2 C4 C5 121.65(17) . . ?
C3 C4 C5 115.28(17) . . ?
C7 C6 C11 121.51(18) . . ?
C7 C6 N1 120.79(17) . . ?
C11 C6 N1 117.68(17) . . ?
C8 C7 C6 117.80(19) . . ?
C8 C7 C15 119.47(18) . . ?
C6 C7 C15 122.73(18) . . ?
C9 C8 C7 121.4(2) . . ?
C10 C9 C8 119.9(2) . . ?
C9 C10 C11 121.3(2) . . ?
C10 C11 C6 118.08(19) . . ?
C10 C11 C12 119.64(19) . . ?
C6 C11 C12 122.26(18) . . ?
C13 C12 C11 112.43(18) . . ?
C13 C12 C14 110.97(19) . . ?
C11 C12 C14 110.63(17) . . ?
C7 C15 C16 110.47(18) . . ?
C7 C15 C17 112.81(18) . . ?
C16 C15 C17 110.00(17) . . ?
C19 C18 C23 122.19(18) . . ?
C19 C18 N2 119.55(17) . . ?
C23 C18 N2 118.24(17) . . ?
C20 C19 C18 117.50(19) . . ?
C20 C19 C27 118.72(18) . . ?
C18 C19 C27 123.72(18) . . ?
C21 C20 C19 121.4(2) . . ?
C20 C21 C22 120.0(2) . . ?
C21 C22 C23 121.5(2) . . ?
C22 C23 C18 117.43(19) . . ?
C22 C23 C24 120.76(18) . . ?
C18 C23 C24 121.70(18) . . ?
C25 C24 C23 113.87(18) . . ?
C25 C24 C26 109.44(18) . . ?
C23 C24 C26 111.42(18) . . ?
C19 C27 C28 111.72(18) . . ?
C19 C27 C29 111.73(17) . . ?
C28 C27 C29 109.49(18) . . ?
O2 Si1 O1 109.93(7) . . ?
O2 Si1 O4 113.46(8) . . ?
O1 Si1 O4 105.83(7) . . ?
O2 Si1 O3 112.43(7) . . ?
O1 Si1 O3 110.11(7) . . ?
O4 Si1 O3 104.79(7) . . ?
C30B O3 Si1 133.9(8) . . ?
C30A O3 Si1 128.7(4) . . ?
O3 C30A C32A 111.6(7) . . ?
O3 C30A C33A 105.0(6) . . ?
C32A C30A C33A 109.8(7) . . ?
O3 C30A C31A 109.6(6) . . ?
C32A C30A C31A 110.2(7) . . ?
C33A C30A C31A 110.5(5) . . ?
O3 C30B C31B 105.9(12) . . ?
O3 C30B C33B 106.7(13) . . ?
C31B C30B C33B 112.5(11) . . ?
O3 C30B C32B 107.3(14) . . ?
C31B C30B C32B 111.8(15) . . ?
C33B C30B C32B 112.1(14) . . ?
O4 C34 C37 106.12(17) . . ?
O4 C34 C35 110.22(17) . . ?
C37 C34 C35 110.75(19) . . ?
O4 C34 C36 108.90(17) . . ?
C37 C34 C36 110.23(19) . . ?
C35 C34 C36 110.51(19) . . ?
C40A O6A C43A 107.9(4) . . ?
O6A C40A C41A 104.4(5) . . ?
C40A C41A C42A 100.9(4) . . ?
C43A C42A C41A 103.6(3) . . ?
O6A C43A C42A 105.9(4) . . ?
C40B O6B C43B 103.7(16) . . ?
O6B C40B C41B 94.0(14) . . ?
C42B C41B C40B 103.1(14) . . ?
C43B C42B C41B 103.0(11) . . ?
O6B C43B C42B 103.3(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O6A 0.819(9) 1.831(11) 2.650(4) 177(2) .
O5 H5 O6B 0.819(9) 1.79(2) 2.602(17) 168(2) .

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.054

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Toluene'
_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_Comp4
_database_code_depnum_ccdc_archive 'CCDC 1423191'
_audit_update_record             
;
2015-10-25 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H70 Al2 N2 O6 Si'
_chemical_formula_sum            'C42 H70 Al2 N2 O6 Si'
_chemical_formula_weight         781.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.3921(3)
_cell_length_b                   17.0679(5)
_cell_length_c                   20.9414(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4429.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'TWINABS 2012/1, Sheldrick'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9224
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9224
_reflns_number_gt                8125
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
; 
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.8686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2836 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.05(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9224
_refine_ls_number_parameters     577
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.007
_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
Si1 Si 0.97204(9) 0.90283(6) 0.98704(5) 0.0172(2) Uani 1 1 d . . . . .
Al1 Al 0.97643(10) 1.07415(6) 1.02939(5) 0.0155(2) Uani 1 1 d . . . . .
Al2 Al 0.76454(9) 0.99744(7) 0.98837(5) 0.0177(3) Uani 1 1 d . . . . .
O1 O 1.0289(2) 0.98340(14) 1.00983(12) 0.0186(6) Uani 1 1 d . . . . .
O2 O 0.8466(2) 0.91784(15) 0.97033(12) 0.0213(6) Uani 1 1 d . . . . .
O3 O 0.9842(2) 0.84149(14) 1.04671(12) 0.0201(6) Uani 1 1 d . . . . .
O4 O 1.0372(2) 0.86289(15) 0.92759(12) 0.0227(6) Uani 1 1 d . . . . .
O5 O 0.8400(2) 1.07452(14) 1.01674(12) 0.0195(6) Uani 1 1 d . . . . .
N1 N 1.0165(3) 1.10480(18) 1.11418(14) 0.0173(7) Uani 1 1 d . . . . .
N2 N 1.0569(2) 1.15411(17) 0.98755(15) 0.0178(7) Uani 1 1 d . . . . .
C1 C 1.0763(4) 1.1981(3) 1.19761(19) 0.0280(10) Uani 1 1 d . . . . .
H1A H 1.1486 1.2209 1.2015 0.042 Uiso 1 1 calc R U . . .
H1B H 1.0712 1.1515 1.2248 0.042 Uiso 1 1 calc R U . . .
H1C H 1.0223 1.2367 1.2111 0.042 Uiso 1 1 calc R U . . .
C2 C 1.0560(3) 1.1753(2) 1.12894(19) 0.0215(9) Uani 1 1 d . . . . .
C3 C 1.0838(3) 1.2305(2) 1.08295(18) 0.0215(9) Uani 1 1 d . . . . .
H3 H 1.0992 1.2818 1.0981 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0916(3) 1.2192(2) 1.0169(2) 0.0210(8) Uani 1 1 d . . . . .
C5 C 1.1447(4) 1.2842(2) 0.9794(2) 0.0269(10) Uani 1 1 d . . . . .
H5A H 1.1770 1.3221 1.0089 0.040 Uiso 1 1 calc R U . . .
H5B H 1.0904 1.3106 0.9530 0.040 Uiso 1 1 calc R U . . .
H5C H 1.2010 1.2622 0.9519 0.040 Uiso 1 1 calc R U . . .
C6 C 0.9933(3) 1.0490(2) 1.16459(17) 0.0197(9) Uani 1 1 d . . . . .
C7 C 0.8995(4) 1.0580(2) 1.20186(18) 0.0226(9) Uani 1 1 d . . . . .
C8 C 0.8769(4) 0.9993(3) 1.24631(19) 0.0294(10) Uani 1 1 d . . . . .
H8 H 0.8138 1.0034 1.2718 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9438(4) 0.9359(3) 1.2541(2) 0.0315(11) Uani 1 1 d . . . . .
H9 H 0.9260 0.8964 1.2843 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0369(4) 0.9292(2) 1.21823(19) 0.0287(10) Uani 1 1 d . . . . .
H10 H 1.0825 0.8851 1.2244 0.034 Uiso 1 1 calc R U . . .
C11 C 1.0657(3) 0.9856(2) 1.17314(18) 0.0231(9) Uani 1 1 d . . . . .
C12 C 1.1724(3) 0.9830(2) 1.1379(2) 0.0256(10) Uani 1 1 d . . . . .
H12 H 1.1622 1.0114 1.0966 0.031 Uiso 1 1 calc R U . . .
C13 C 1.2104(4) 0.8999(3) 1.1218(2) 0.0330(11) Uani 1 1 d . . . . .
H13A H 1.2782 0.9026 1.0978 0.049 Uiso 1 1 calc R U . . .
H13B H 1.1555 0.8735 1.0959 0.049 Uiso 1 1 calc R U . . .
H13C H 1.2219 0.8704 1.1614 0.049 Uiso 1 1 calc R U . . .
C14 C 1.2585(4) 1.0275(3) 1.1759(2) 0.0347(11) Uani 1 1 d . . . . .
H14A H 1.3267 1.0271 1.1522 0.052 Uiso 1 1 calc R U . . .
H14B H 1.2689 1.0021 1.2174 0.052 Uiso 1 1 calc R U . . .
H14C H 1.2350 1.0817 1.1824 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8266(4) 1.1297(3) 1.19757(19) 0.0250(10) Uani 1 1 d . . . . .
H15 H 0.8611 1.1678 1.1676 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7154(4) 1.1099(3) 1.1715(2) 0.0285(10) Uani 1 1 d . . . . .
H16A H 0.6722 1.1579 1.1684 0.043 Uiso 1 1 calc R U . . .
H16B H 0.6796 1.0728 1.2003 0.043 Uiso 1 1 calc R U . . .
H16C H 0.7226 1.0863 1.1291 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8163(4) 1.1696(3) 1.2629(2) 0.0341(11) Uani 1 1 d . . . . .
H17A H 0.7753 1.2183 1.2584 0.051 Uiso 1 1 calc R U . . .
H17B H 0.8883 1.1813 1.2797 0.051 Uiso 1 1 calc R U . . .
H17C H 0.7786 1.1345 1.2926 0.051 Uiso 1 1 calc R U . . .
C18 C 1.0914(4) 1.1436(2) 0.92167(18) 0.0213(9) Uani 1 1 d . . . . .
C20 C 1.0619(4) 1.1607(3) 0.8096(2) 0.0334(12) Uani 1 1 d . . . . .
H20 H 1.0176 1.1769 0.7751 0.040 Uiso 1 1 calc R U . . .
C21 C 1.1630(5) 1.1316(3) 0.7971(2) 0.0414(14) Uani 1 1 d . . . . .
H21 H 1.1882 1.1286 0.7544 0.050 Uiso 1 1 calc R U . . .
C22 C 1.2278(4) 1.1068(3) 0.8465(2) 0.0359(12) Uani 1 1 d . . . . .
H22 H 1.2969 1.0855 0.8373 0.043 Uiso 1 1 calc R U . . .
C23 C 1.1940(4) 1.1121(2) 0.9097(2) 0.0282(10) Uani 1 1 d D U . . .
C24 C 1.2694(10) 1.0879(8) 0.9637(6) 0.0338(17) Uani 0.82(7) 1 d D U P A 1
H24 H 1.2331 1.0994 1.0052 0.041 Uiso 0.82(7) 1 calc R U P A 1
C25 C 1.2946(13) 0.9996(7) 0.9610(9) 0.034(2) Uani 0.82(7) 1 d D U P A 1
H25A H 1.3382 0.9849 0.9981 0.051 Uiso 0.82(7) 1 calc R U P A 1
H25B H 1.3347 0.9879 0.9218 0.051 Uiso 0.82(7) 1 calc R U P A 1
H25C H 1.2269 0.9699 0.9613 0.051 Uiso 0.82(7) 1 calc R U P A 1
C26 C 1.3751(12) 1.1344(9) 0.9608(12) 0.049(3) Uani 0.82(7) 1 d D U P A 1
H26A H 1.4207 1.1201 0.9972 0.059 Uiso 0.82(7) 1 calc R U P A 1
H26B H 1.3592 1.1906 0.9625 0.059 Uiso 0.82(7) 1 calc R U P A 1
H26C H 1.4131 1.1224 0.9210 0.059 Uiso 0.82(7) 1 calc R U P A 1
C24A C 1.265(4) 1.078(3) 0.962(3) 0.033(5) Uani 0.18(7) 1 d D U P A 2
H24A H 1.2196 1.0750 1.0018 0.040 Uiso 0.18(7) 1 calc R U P A 2
C25A C 1.299(6) 0.994(3) 0.946(4) 0.034(8) Uani 0.18(7) 1 d D U P A 2
H25D H 1.3554 0.9768 0.9761 0.050 Uiso 0.18(7) 1 calc R U P A 2
H25E H 1.3274 0.9919 0.9025 0.050 Uiso 0.18(7) 1 calc R U P A 2
H25F H 1.2367 0.9588 0.9498 0.050 Uiso 0.18(7) 1 calc R U P A 2
C26A C 1.362(4) 1.130(4) 0.978(3) 0.034(7) Uani 0.18(7) 1 d D U P A 2
H26D H 1.4084 1.1036 1.0089 0.050 Uiso 0.18(7) 1 calc R U P A 2
H26E H 1.3364 1.1798 0.9960 0.050 Uiso 0.18(7) 1 calc R U P A 2
H26F H 1.4028 1.1406 0.9388 0.050 Uiso 0.18(7) 1 calc R U P A 2
C19 C 1.0224(4) 1.1671(2) 0.87178(19) 0.0257(9) Uani 1 1 d D U . . .
C27 C 0.9097(5) 1.1977(5) 0.8828(5) 0.0287(13) Uani 0.88(4) 1 d D U P B 1
H27 H 0.8934 1.1925 0.9294 0.034 Uiso 0.88(4) 1 calc R U P B 1
C28 C 0.8276(6) 1.1491(6) 0.8463(6) 0.040(2) Uani 0.88(4) 1 d D U P B 1
H28A H 0.7547 1.1669 0.8570 0.060 Uiso 0.88(4) 1 calc R U P B 1
H28B H 0.8355 1.0938 0.8580 0.060 Uiso 0.88(4) 1 calc R U P B 1
H28C H 0.8398 1.1552 0.8003 0.060 Uiso 0.88(4) 1 calc R U P B 1
C29 C 0.8980(7) 1.2842(4) 0.8648(8) 0.044(2) Uani 0.88(4) 1 d D U P B 1
H29A H 0.8264 1.3029 0.8775 0.066 Uiso 0.88(4) 1 calc R U P B 1
H29B H 0.9065 1.2902 0.8185 0.066 Uiso 0.88(4) 1 calc R U P B 1
H29C H 0.9535 1.3149 0.8867 0.066 Uiso 0.88(4) 1 calc R U P B 1
C27A C 0.909(3) 1.195(3) 0.884(3) 0.031(5) Uani 0.12(4) 1 d D U P B 2
H27A H 0.8842 1.1709 0.9252 0.037 Uiso 0.12(4) 1 calc R U P B 2
C28A C 0.832(4) 1.168(5) 0.832(3) 0.035(8) Uani 0.12(4) 1 d D U P B 2
H28D H 0.7576 1.1740 0.8459 0.052 Uiso 0.12(4) 1 calc R U P B 2
H28E H 0.8461 1.1121 0.8223 0.052 Uiso 0.12(4) 1 calc R U P B 2
H28F H 0.8444 1.1987 0.7931 0.052 Uiso 0.12(4) 1 calc R U P B 2
C29A C 0.901(5) 1.284(3) 0.892(4) 0.036(8) Uani 0.12(4) 1 d D U P B 2
H29D H 0.8248 1.2998 0.8898 0.054 Uiso 0.12(4) 1 calc R U P B 2
H29E H 0.9406 1.3094 0.8568 0.054 Uiso 0.12(4) 1 calc R U P B 2
H29F H 0.9318 1.2996 0.9326 0.054 Uiso 0.12(4) 1 calc R U P B 2
C30 C 0.9761(4) 0.7571(2) 1.04994(19) 0.0239(9) Uani 1 1 d . . . . .
C31 C 0.8877(4) 0.7269(2) 1.0062(2) 0.0319(11) Uani 1 1 d . . . . .
H31A H 0.8822 0.6698 1.0103 0.048 Uiso 1 1 calc R U . . .
H31B H 0.9050 0.7404 0.9619 0.048 Uiso 1 1 calc R U . . .
H31C H 0.8187 0.7509 1.0181 0.048 Uiso 1 1 calc R U . . .
C32 C 1.0850(4) 0.7225(2) 1.0326(2) 0.0343(11) Uani 1 1 d . . . . .
H32A H 1.0801 0.6652 1.0325 0.051 Uiso 1 1 calc R U . . .
H32B H 1.1390 0.7392 1.0639 0.051 Uiso 1 1 calc R U . . .
H32C H 1.1062 0.7407 0.9900 0.051 Uiso 1 1 calc R U . . .
C33 C 0.9492(4) 0.7389(3) 1.1190(2) 0.0335(11) Uani 1 1 d . . . . .
H33A H 0.9466 0.6819 1.1250 0.050 Uiso 1 1 calc R U . . .
H33B H 0.8788 0.7615 1.1297 0.050 Uiso 1 1 calc R U . . .
H33C H 1.0047 0.7613 1.1469 0.050 Uiso 1 1 calc R U . . .
C34 C 1.0303(4) 0.8727(2) 0.85922(18) 0.0264(10) Uani 1 1 d . . . . .
C35 C 0.9924(5) 0.9545(3) 0.8417(2) 0.0408(13) Uani 1 1 d . . . . .
H35A H 0.9943 0.9608 0.7952 0.061 Uiso 1 1 calc R U . . .
H35B H 1.0399 0.9933 0.8616 0.061 Uiso 1 1 calc R U . . .
H35C H 0.9184 0.9621 0.8570 0.061 Uiso 1 1 calc R U . . .
C36 C 1.1432(4) 0.8594(3) 0.8339(2) 0.0434(13) Uani 1 1 d . . . . .
H36A H 1.1418 0.8596 0.7871 0.065 Uiso 1 1 calc R U . . .
H36B H 1.1701 0.8087 0.8491 0.065 Uiso 1 1 calc R U . . .
H36C H 1.1908 0.9013 0.8492 0.065 Uiso 1 1 calc R U . . .
C37 C 0.9537(4) 0.8118(3) 0.8339(2) 0.0329(11) Uani 1 1 d . . . . .
H37A H 0.9465 0.8178 0.7876 0.049 Uiso 1 1 calc R U . . .
H37B H 0.8829 0.8183 0.8541 0.049 Uiso 1 1 calc R U . . .
H37C H 0.9818 0.7594 0.8436 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6462(3) 1.0155(3) 0.92819(19) 0.0261(10) Uani 1 1 d . . . . .
H38A H 0.5966 1.0545 0.9459 0.039 Uiso 1 1 calc R U . . .
H38B H 0.6074 0.9663 0.9209 0.039 Uiso 1 1 calc R U . . .
H38C H 0.6755 1.0347 0.8876 0.039 Uiso 1 1 calc R U . . .
O6 O 0.6880(2) 0.95729(16) 1.06122(13) 0.0227(6) Uani 1 1 d D U . . .
C39 C 0.5738(3) 0.9654(3) 1.0763(2) 0.0316(10) Uani 1 1 d D U . . .
H39A H 0.5294 0.9584 1.0374 0.038 Uiso 0.676(19) 1 calc R U P C 1
H39B H 0.5589 1.0178 1.0944 0.038 Uiso 0.676(19) 1 calc R U P C 1
H39C H 0.5285 0.9429 1.0419 0.038 Uiso 0.324(19) 1 calc R U P C 2
H39D H 0.5542 1.0211 1.0823 0.038 Uiso 0.324(19) 1 calc R U P C 2
C40 C 0.5488(7) 0.9032(7) 1.1239(5) 0.037(2) Uani 0.676(19) 1 d D U P C 1
H40A H 0.5268 0.8539 1.1027 0.044 Uiso 0.676(19) 1 calc R U P C 1
H40B H 0.4909 0.9200 1.1535 0.044 Uiso 0.676(19) 1 calc R U P C 1
C41 C 0.6557(6) 0.8934(6) 1.1588(4) 0.033(2) Uani 0.676(19) 1 d D U P C 1
H41A H 0.6632 0.9329 1.1932 0.039 Uiso 0.676(19) 1 calc R U P C 1
H41B H 0.6616 0.8404 1.1777 0.039 Uiso 0.676(19) 1 calc R U P C 1
C42 C 0.7405(4) 0.9055(3) 1.10735(19) 0.0294(10) Uani 1 1 d D U . . .
H42A H 0.8061 0.9303 1.1253 0.035 Uiso 0.676(19) 1 calc R U P C 1
H42B H 0.7607 0.8551 1.0873 0.035 Uiso 0.676(19) 1 calc R U P C 1
H42C H 0.7822 0.9366 1.1388 0.035 Uiso 0.324(19) 1 calc R U P C 2
H42D H 0.7906 0.8693 1.0853 0.035 Uiso 0.324(19) 1 calc R U P C 2
C40A C 0.5601(17) 0.9197(13) 1.1381(10) 0.035(4) Uani 0.324(19) 1 d D U P C 2
H40C H 0.4901 0.8918 1.1385 0.042 Uiso 0.324(19) 1 calc R U P C 2
H40D H 0.5631 0.9553 1.1754 0.042 Uiso 0.324(19) 1 calc R U P C 2
C41A C 0.6544(13) 0.8611(11) 1.1397(10) 0.035(3) Uani 0.324(19) 1 d D U P C 2
H41C H 0.6749 0.8477 1.1841 0.042 Uiso 0.324(19) 1 calc R U P C 2
H41D H 0.6366 0.8124 1.1163 0.042 Uiso 0.324(19) 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
Si1 O2 1.613(3) . ?
Si1 O1 1.617(3) . ?
Si1 O4 1.633(3) . ?
Si1 O3 1.637(3) . ?
Al1 O5 1.712(3) . ?
Al1 O1 1.729(3) . ?
Al1 N2 1.904(3) . ?
Al1 N1 1.916(3) . ?
Al2 O5 1.720(3) . ?
Al2 O2 1.739(3) . ?
Al2 O6 1.923(3) . ?
Al2 C38 1.958(4) . ?
O3 C30 1.446(4) . ?
O4 C34 1.444(4) . ?
N1 C2 1.336(5) . ?
N1 C6 1.450(5) . ?
N2 C4 1.340(5) . ?
N2 C18 1.455(5) . ?
C1 C2 1.511(5) . ?
C2 C3 1.391(6) . ?
C3 C4 1.400(5) . ?
C4 C5 1.511(5) . ?
C6 C7 1.409(6) . ?
C6 C11 1.418(6) . ?
C7 C8 1.395(6) . ?
C7 C15 1.524(6) . ?
C8 C9 1.374(6) . ?
C9 C10 1.381(6) . ?
C10 C11 1.394(6) . ?
C11 C12 1.514(6) . ?
C12 C13 1.533(6) . ?
C12 C14 1.533(6) . ?
C15 C16 1.520(6) . ?
C15 C17 1.535(5) . ?
C18 C23 1.403(6) . ?
C18 C19 1.408(6) . ?
C20 C21 1.373(7) . ?
C20 C19 1.394(6) . ?
C21 C22 1.376(7) . ?
C22 C23 1.390(6) . ?
C23 C24 1.524(8) . ?
C23 C24A 1.53(3) . ?
C24 C26 1.533(10) . ?
C24 C25 1.540(9) . ?
C24A C26A 1.53(2) . ?
C24A C25A 1.53(2) . ?
C19 C27 1.509(7) . ?
C19 C27A 1.51(3) . ?
C27 C28 1.520(8) . ?
C27 C29 1.531(8) . ?
C27A C28A 1.53(2) . ?
C27A C29A 1.53(2) . ?
C30 C33 1.516(6) . ?
C30 C32 1.517(6) . ?
C30 C31 1.519(6) . ?
C34 C37 1.505(6) . ?
C34 C36 1.513(7) . ?
C34 C35 1.518(6) . ?
O6 C39 1.456(5) . ?
O6 C42 1.462(5) . ?
C39 C40 1.489(10) . ?
C39 C40A 1.521(16) . ?
C40 C41 1.522(11) . ?
C41 C42 1.520(8) . ?
C42 C41A 1.475(14) . ?
C40A C41A 1.54(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 O1 110.39(14) . . ?
O2 Si1 O4 112.18(15) . . ?
O1 Si1 O4 111.38(15) . . ?
O2 Si1 O3 110.82(15) . . ?
O1 Si1 O3 106.17(14) . . ?
O4 Si1 O3 105.64(14) . . ?
O5 Al1 O1 109.74(13) . . ?
O5 Al1 N2 116.33(14) . . ?
O1 Al1 N2 109.66(14) . . ?
O5 Al1 N1 113.46(14) . . ?
O1 Al1 N1 111.52(14) . . ?
N2 Al1 N1 95.47(14) . . ?
O5 Al2 O2 110.77(14) . . ?
O5 Al2 O6 105.48(13) . . ?
O2 Al2 O6 100.53(13) . . ?
O5 Al2 C38 120.60(16) . . ?
O2 Al2 C38 114.92(16) . . ?
O6 Al2 C38 101.38(16) . . ?
Si1 O1 Al1 131.94(17) . . ?
Si1 O2 Al2 129.83(17) . . ?
C30 O3 Si1 131.8(2) . . ?
C34 O4 Si1 132.7(3) . . ?
Al1 O5 Al2 126.00(16) . . ?
C2 N1 C6 119.7(3) . . ?
C2 N1 Al1 123.7(3) . . ?
C6 N1 Al1 116.4(2) . . ?
C4 N2 C18 116.3(3) . . ?
C4 N2 Al1 123.4(3) . . ?
C18 N2 Al1 120.1(2) . . ?
N1 C2 C3 122.8(4) . . ?
N1 C2 C1 120.9(4) . . ?
C3 C2 C1 116.3(4) . . ?
C2 C3 C4 127.4(4) . . ?
N2 C4 C3 123.1(4) . . ?
N2 C4 C5 120.6(4) . . ?
C3 C4 C5 116.3(4) . . ?
C7 C6 C11 122.4(4) . . ?
C7 C6 N1 119.7(3) . . ?
C11 C6 N1 117.9(3) . . ?
C8 C7 C6 117.2(4) . . ?
C8 C7 C15 119.8(4) . . ?
C6 C7 C15 122.9(4) . . ?
C9 C8 C7 121.6(4) . . ?
C8 C9 C10 120.3(4) . . ?
C9 C10 C11 121.6(4) . . ?
C10 C11 C6 116.8(4) . . ?
C10 C11 C12 122.2(4) . . ?
C6 C11 C12 120.9(4) . . ?
C11 C12 C13 113.7(4) . . ?
C11 C12 C14 109.9(3) . . ?
C13 C12 C14 111.0(4) . . ?
C16 C15 C7 112.4(3) . . ?
C16 C15 C17 110.0(4) . . ?
C7 C15 C17 110.7(3) . . ?
C23 C18 C19 121.7(4) . . ?
C23 C18 N2 118.9(4) . . ?
C19 C18 N2 119.4(4) . . ?
C21 C20 C19 121.8(5) . . ?
C20 C21 C22 120.0(4) . . ?
C21 C22 C23 121.2(5) . . ?
C22 C23 C18 118.0(4) . . ?
C22 C23 C24 120.2(7) . . ?
C18 C23 C24 121.8(7) . . ?
C22 C23 C24A 119(3) . . ?
C18 C23 C24A 123(3) . . ?
C23 C24 C26 110.8(9) . . ?
C23 C24 C25 111.3(7) . . ?
C26 C24 C25 109.4(9) . . ?
C23 C24A C26A 112(3) . . ?
C23 C24A C25A 111(3) . . ?
C26A C24A C25A 112(4) . . ?
C20 C19 C18 117.2(4) . . ?
C20 C19 C27 119.6(5) . . ?
C18 C19 C27 123.1(5) . . ?
C20 C19 C27A 121(3) . . ?
C18 C19 C27A 122(3) . . ?
C19 C27 C28 110.7(5) . . ?
C19 C27 C29 112.6(6) . . ?
C28 C27 C29 109.8(6) . . ?
C19 C27A C28A 111(3) . . ?
C19 C27A C29A 113(3) . . ?
C28A C27A C29A 110(4) . . ?
O3 C30 C33 105.3(3) . . ?
O3 C30 C32 108.4(3) . . ?
C33 C30 C32 110.2(4) . . ?
O3 C30 C31 111.1(3) . . ?
C33 C30 C31 110.3(4) . . ?
C32 C30 C31 111.4(4) . . ?
O4 C34 C37 107.9(3) . . ?
O4 C34 C36 106.0(4) . . ?
C37 C34 C36 110.9(4) . . ?
O4 C34 C35 111.4(3) . . ?
C37 C34 C35 110.8(4) . . ?
C36 C34 C35 109.9(4) . . ?
C39 O6 C42 110.3(3) . . ?
C39 O6 Al2 128.2(2) . . ?
C42 O6 Al2 121.3(2) . . ?
O6 C39 C40 106.3(5) . . ?
O6 C39 C40A 104.2(8) . . ?
C39 C40 C41 102.6(6) . . ?
C42 C41 C40 104.3(6) . . ?
O6 C42 C41A 107.0(7) . . ?
O6 C42 C41 104.0(4) . . ?
C39 C40A C41A 105.5(12) . . ?
C42 C41A C40A 101.8(12) . . ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Toluene'
_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_Comp6
_database_code_depnum_ccdc_archive 'CCDC 1423192'
_audit_update_record             
;
2015-10-25 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H80 Al4 N2 O5 Si, 1.75(C7 H8)'
_chemical_formula_sum            'C56.25 H94 Al4 N2 O5 Si'
_chemical_formula_weight         1014.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   22.0822(3)
_cell_length_b                   11.94210(10)
_cell_length_c                   46.3436(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.7180(10)
_cell_angle_gamma                90
_cell_volume                     11872.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9585
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      70.05

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             4412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.269
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS 2014/3, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            168892
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         67.730
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             21027
_reflns_number_gt                18232
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0630P)²+5.7792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   dirmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21027
_refine_ls_number_parameters     1916
_refine_ls_number_restraints     4292
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.981
_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
Si2 Si 0.96113(2) 0.83996(4) 0.36344(2) 0.02353(10) Uani 1 1 d . . . . .
Al1 Al 0.56457(2) 0.44520(4) 0.38546(2) 0.01984(10) Uani 1 1 d . . . . .
Al2 Al 0.58293(2) 0.18117(4) 0.37670(2) 0.02481(11) Uani 1 1 d D . . . .
Al4 Al 0.69971(2) 0.31712(5) 0.40310(2) 0.02916(12) Uani 1 1 d . . . . .
Al5 Al 1.06321(2) 0.67726(4) 0.39599(2) 0.02048(10) Uani 1 1 d . . . . .
Al6 Al 1.09310(2) 0.93860(4) 0.39177(2) 0.02591(11) Uani 1 1 d . . . . .
Al7 Al 1.00517(3) 0.95168(5) 0.32277(2) 0.03109(12) Uani 1 1 d . . . . .
Al8 Al 1.20430(2) 0.77820(4) 0.40926(2) 0.02598(11) Uani 1 1 d . . . . .
O1 O 0.49063(5) 0.40999(10) 0.36414(2) 0.0232(2) Uani 1 1 d D . . . .
Si1 Si 0.4567(2) 0.2950(4) 0.35236(12) 0.0278(9) Uani 0.578(4) 1 d D U P A 1
O2 O 0.5068(4) 0.1977(11) 0.34892(18) 0.0240(14) Uani 0.578(4) 1 d D U P A 1
O3 O 0.4275(4) 0.2864(7) 0.31494(16) 0.0264(12) Uani 0.578(4) 1 d D U P A 1
C30 C 0.3858(4) 0.3620(6) 0.29350(18) 0.0322(13) Uani 0.578(4) 1 d D U P A 1
C31 C 0.4234(4) 0.4616(8) 0.2883(2) 0.0402(16) Uani 0.578(4) 1 d D U P A 1
H31A H 0.4417 0.4981 0.3073 0.060 Uiso 0.578(4) 1 calc R U P A 1
H31B H 0.3962 0.5148 0.2751 0.060 Uiso 0.578(4) 1 calc R U P A 1
H31C H 0.4567 0.4371 0.2791 0.060 Uiso 0.578(4) 1 calc R U P A 1
C32 C 0.3318(2) 0.3934(5) 0.30672(11) 0.0499(12) Uani 0.578(4) 1 d D U P A 1
H32A H 0.3083 0.3259 0.3092 0.075 Uiso 0.578(4) 1 calc R U P A 1
H32B H 0.3043 0.4457 0.2934 0.075 Uiso 0.578(4) 1 calc R U P A 1
H32C H 0.3476 0.4290 0.3261 0.075 Uiso 0.578(4) 1 calc R U P A 1
C33 C 0.3660(3) 0.2958(8) 0.26453(17) 0.0369(15) Uani 0.578(4) 1 d D U P A 1
H33A H 0.4031 0.2728 0.2579 0.055 Uiso 0.578(4) 1 calc R U P A 1
H33B H 0.3396 0.3429 0.2493 0.055 Uiso 0.578(4) 1 calc R U P A 1
H33C H 0.3426 0.2292 0.2678 0.055 Uiso 0.578(4) 1 calc R U P A 1
O4 O 0.4069(4) 0.2620(7) 0.37080(19) 0.0285(13) Uani 0.578(4) 1 d D U P A 1
C34 C 0.3627(3) 0.1748(6) 0.37414(15) 0.0322(14) Uani 0.578(4) 1 d D U P A 1
C35 C 0.3885(2) 0.1189(4) 0.40382(8) 0.0546(12) Uani 0.578(4) 1 d D U P A 1
H35A H 0.4278 0.0814 0.4035 0.082 Uiso 0.578(4) 1 calc R U P A 1
H35B H 0.3585 0.0636 0.4076 0.082 Uiso 0.578(4) 1 calc R U P A 1
H35C H 0.3959 0.1756 0.4196 0.082 Uiso 0.578(4) 1 calc R U P A 1
C36 C 0.3017(2) 0.2327(4) 0.37348(14) 0.0647(14) Uani 0.578(4) 1 d D U P A 1
H36A H 0.3082 0.2906 0.3889 0.097 Uiso 0.578(4) 1 calc R U P A 1
H36B H 0.2714 0.1778 0.3772 0.097 Uiso 0.578(4) 1 calc R U P A 1
H36C H 0.2859 0.2673 0.3540 0.097 Uiso 0.578(4) 1 calc R U P A 1
C37 C 0.3561(2) 0.0895(4) 0.34934(9) 0.0534(12) Uani 0.578(4) 1 d D U P A 1
H37A H 0.3421 0.1271 0.3301 0.080 Uiso 0.578(4) 1 calc R U P A 1
H37B H 0.3255 0.0326 0.3515 0.080 Uiso 0.578(4) 1 calc R U P A 1
H37C H 0.3965 0.0537 0.3504 0.080 Uiso 0.578(4) 1 calc R U P A 1
Al3 Al 0.4879(3) 0.1788(6) 0.30836(16) 0.0289(9) Uani 0.578(4) 1 d D U P A 1
C40 C 0.5389(4) 0.2443(6) 0.2837(2) 0.055(2) Uani 0.578(4) 1 d D U P A 1
H40A H 0.5474 0.3230 0.2892 0.083 Uiso 0.578(4) 1 calc R U P A 1
H40B H 0.5167 0.2396 0.2628 0.083 Uiso 0.578(4) 1 calc R U P A 1
H40C H 0.5784 0.2034 0.2868 0.083 Uiso 0.578(4) 1 calc R U P A 1
C41 C 0.4528(3) 0.0333(5) 0.29477(14) 0.0439(14) Uani 0.578(4) 1 d D U P A 1
H41A H 0.4861 -0.0227 0.2979 0.066 Uiso 0.578(4) 1 calc R U P A 1
H41B H 0.4324 0.0374 0.2736 0.066 Uiso 0.578(4) 1 calc R U P A 1
H41C H 0.4221 0.0120 0.3060 0.066 Uiso 0.578(4) 1 calc R U P A 1
Si1A Si 0.4548(3) 0.3020(4) 0.35071(15) 0.0160(9) Uani 0.422(4) 1 d D U P A 2
O2A O 0.5075(5) 0.2053(15) 0.3480(2) 0.0225(17) Uani 0.422(4) 1 d D U P A 2
O3A O 0.4288(6) 0.3024(9) 0.3132(2) 0.0232(15) Uani 0.422(4) 1 d D U P A 2
C30A C 0.3914(5) 0.3835(8) 0.2918(2) 0.0329(19) Uani 0.422(4) 1 d D U P A 2
C31A C 0.4368(6) 0.4600(10) 0.2822(3) 0.041(2) Uani 0.422(4) 1 d D U P A 2
H31D H 0.4632 0.4963 0.2997 0.062 Uiso 0.422(4) 1 calc R U P A 2
H31E H 0.4139 0.5173 0.2687 0.062 Uiso 0.422(4) 1 calc R U P A 2
H31F H 0.4629 0.4166 0.2719 0.062 Uiso 0.422(4) 1 calc R U P A 2
C32A C 0.3488(3) 0.4457(5) 0.30761(18) 0.0505(16) Uani 0.422(4) 1 d D U P A 2
H32D H 0.3212 0.3922 0.3141 0.076 Uiso 0.422(4) 1 calc R U P A 2
H32E H 0.3238 0.5002 0.2940 0.076 Uiso 0.422(4) 1 calc R U P A 2
H32F H 0.3740 0.4849 0.3249 0.076 Uiso 0.422(4) 1 calc R U P A 2
C33A C 0.3521(6) 0.3098(12) 0.2675(3) 0.059(3) Uani 0.422(4) 1 d D U P A 2
H33D H 0.3796 0.2664 0.2579 0.089 Uiso 0.422(4) 1 calc R U P A 2
H33E H 0.3247 0.3570 0.2527 0.089 Uiso 0.422(4) 1 calc R U P A 2
H33F H 0.3269 0.2585 0.2763 0.089 Uiso 0.422(4) 1 calc R U P A 2
O4A O 0.4012(5) 0.2782(10) 0.3670(3) 0.0264(15) Uani 0.422(4) 1 d D U P A 2
C34A C 0.3560(5) 0.1931(8) 0.3705(2) 0.0332(18) Uani 0.422(4) 1 d D U P A 2
C35A C 0.3313(3) 0.2320(6) 0.39637(15) 0.0617(17) Uani 0.422(4) 1 d D U P A 2
H35D H 0.3642 0.2261 0.4147 0.092 Uiso 0.422(4) 1 calc R U P A 2
H35E H 0.2959 0.1851 0.3980 0.092 Uiso 0.422(4) 1 calc R U P A 2
H35F H 0.3178 0.3101 0.3933 0.092 Uiso 0.422(4) 1 calc R U P A 2
C36A C 0.3036(2) 0.1941(5) 0.34240(12) 0.0484(14) Uani 0.422(4) 1 d D U P A 2
H36D H 0.2841 0.2683 0.3399 0.073 Uiso 0.422(4) 1 calc R U P A 2
H36E H 0.2724 0.1377 0.3441 0.073 Uiso 0.422(4) 1 calc R U P A 2
H36F H 0.3206 0.1770 0.3252 0.073 Uiso 0.422(4) 1 calc R U P A 2
C37A C 0.3869(3) 0.0812(4) 0.37468(15) 0.0548(16) Uani 0.422(4) 1 d D U P A 2
H37D H 0.4006 0.0609 0.3567 0.082 Uiso 0.422(4) 1 calc R U P A 2
H37E H 0.3574 0.0249 0.3784 0.082 Uiso 0.422(4) 1 calc R U P A 2
H37F H 0.4232 0.0841 0.3916 0.082 Uiso 0.422(4) 1 calc R U P A 2
Al3A Al 0.4778(4) 0.1744(8) 0.3074(2) 0.0249(10) Uani 0.422(4) 1 d D U P A 2
C40A C 0.5310(4) 0.2059(8) 0.28080(18) 0.0391(19) Uani 0.422(4) 1 d D U P A 2
H40D H 0.5068 0.1997 0.2602 0.059 Uiso 0.422(4) 1 calc R U P A 2
H40E H 0.5654 0.1520 0.2843 0.059 Uiso 0.422(4) 1 calc R U P A 2
H40F H 0.5478 0.2819 0.2844 0.059 Uiso 0.422(4) 1 calc R U P A 2
C41A C 0.4263(3) 0.0404(6) 0.29706(18) 0.0353(16) Uani 0.422(4) 1 d D U P A 2
H41D H 0.4529 -0.0263 0.3005 0.053 Uiso 0.422(4) 1 calc R U P A 2
H41E H 0.4042 0.0438 0.2761 0.053 Uiso 0.422(4) 1 calc R U P A 2
H41F H 0.3959 0.0366 0.3094 0.053 Uiso 0.422(4) 1 calc R U P A 2
O5 O 0.61202(5) 0.32459(10) 0.38574(2) 0.0229(2) Uani 1 1 d . . . . .
O6 O 0.99075(5) 0.72328(10) 0.37517(2) 0.0238(2) Uani 1 1 d . . . . .
O7 O 1.01705(5) 0.93212(10) 0.36335(3) 0.0258(3) Uani 1 1 d . . . . .
O8 O 0.90775(6) 0.87202(11) 0.37966(3) 0.0332(3) Uani 1 1 d . . . . .
O9 O 0.93802(5) 0.85296(10) 0.32595(3) 0.0276(3) Uani 1 1 d . . . . .
O10 O 1.11555(5) 0.79057(9) 0.39700(2) 0.0224(2) Uani 1 1 d . . . . .
N1 N 0.58683(7) 0.58262(12) 0.37059(3) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.55777(6) 0.49806(12) 0.42358(3) 0.0236(3) Uani 1 1 d . . . . .
N3 N 1.05527(6) 0.62776(12) 0.43426(3) 0.0246(3) Uani 1 1 d D . . . .
N4 N 1.07930(7) 0.53694(12) 0.37963(3) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.6326(14) 0.7717(14) 0.3766(4) 0.0436(8) Uani 0.113(5) 1 d D . P B 1
H1A H 0.6677 0.8076 0.3904 0.065 Uiso 0.113(5) 1 calc DR U P B 1
H1B H 0.5962 0.8211 0.3731 0.065 Uiso 0.113(5) 1 calc R U P B 1
H1C H 0.6440 0.7573 0.3577 0.065 Uiso 0.113(5) 1 calc R U P B 1
C1A C 0.65397(14) 0.7523(2) 0.37865(6) 0.0436(8) Uani 0.887(5) 1 d D . P B 2
H1D H 0.6940 0.7218 0.3766 0.065 Uiso 0.887(5) 1 calc R U P B 2
H1E H 0.6614 0.8144 0.3929 0.065 Uiso 0.887(5) 1 calc R U P B 2
H1F H 0.6303 0.7795 0.3593 0.065 Uiso 0.887(5) 1 calc R U P B 2
C2 C 0.61725(8) 0.66174(16) 0.38965(4) 0.0304(4) Uani 1 1 d D . . . .
C3 C 0.61817(8) 0.66260(15) 0.41948(4) 0.0295(4) Uani 1 1 d D . . . .
H3 H 0.6452 0.7157 0.4313 0.035 Uiso 1 1 calc R U . . .
C4 C 0.58402(8) 0.59449(15) 0.43450(4) 0.0269(4) Uani 1 1 d . . . . .
C5 C 0.57651(9) 0.64053(17) 0.46370(4) 0.0355(4) Uani 1 1 d . . . . .
H5A H 0.5480 0.7047 0.4601 0.053 Uiso 1 1 calc R U . . .
H5B H 0.6172 0.6646 0.4757 0.053 Uiso 1 1 calc R U . . .
H5C H 0.5594 0.5823 0.4744 0.053 Uiso 1 1 calc R U . . .
C6 C 0.56880(8) 0.61430(15) 0.33935(4) 0.0271(4) Uani 1 1 d . . . . .
C7 C 0.60491(9) 0.58018(17) 0.31978(4) 0.0338(4) Uani 1 1 d D U . . .
C15 C 0.6634(8) 0.511(2) 0.3297(6) 0.042(3) Uani 0.113(5) 1 d D U P B 1
H15 H 0.6582 0.4492 0.3436 0.051 Uiso 0.113(5) 1 calc R U P B 1
C16 C 0.6765(10) 0.465(2) 0.3007(5) 0.054(4) Uani 0.113(5) 1 d D U P B 1
H16A H 0.6378 0.4362 0.2879 0.082 Uiso 0.113(5) 1 calc DR U P B 1
H16B H 0.7072 0.4043 0.3053 0.082 Uiso 0.113(5) 1 calc R U P B 1
H16C H 0.6929 0.5253 0.2904 0.082 Uiso 0.113(5) 1 calc DR U P B 1
C17 C 0.7138(8) 0.5952(19) 0.3444(5) 0.049(4) Uani 0.113(5) 1 d D U P B 1
H17A H 0.7003 0.6710 0.3378 0.073 Uiso 0.113(5) 1 calc DR U P B 1
H17B H 0.7529 0.5778 0.3388 0.073 Uiso 0.113(5) 1 calc R U P B 1
H17C H 0.7204 0.5906 0.3661 0.073 Uiso 0.113(5) 1 calc DR U P B 1
C15A C 0.66504(14) 0.5149(3) 0.32961(8) 0.0395(6) Uani 0.887(5) 1 d D U P B 2
H15A H 0.6707 0.4972 0.3512 0.047 Uiso 0.887(5) 1 calc R U P B 2
C16A C 0.66291(17) 0.4040(3) 0.31294(7) 0.0650(10) Uani 0.887(5) 1 d D U P B 2
H16D H 0.6508 0.4179 0.2915 0.098 Uiso 0.887(5) 1 calc R U P B 2
H16E H 0.6324 0.3541 0.3186 0.098 Uiso 0.887(5) 1 calc R U P B 2
H16F H 0.7042 0.3688 0.3181 0.098 Uiso 0.887(5) 1 calc R U P B 2
C17A C 0.72111(12) 0.5853(3) 0.32629(8) 0.0593(9) Uani 0.887(5) 1 d D U P B 2
H17D H 0.7233 0.6537 0.3382 0.089 Uiso 0.887(5) 1 calc R U P B 2
H17E H 0.7163 0.6054 0.3054 0.089 Uiso 0.887(5) 1 calc R U P B 2
H17F H 0.7595 0.5419 0.3332 0.089 Uiso 0.887(5) 1 calc R U P B 2
C8 C 0.58630(10) 0.6134(2) 0.29011(5) 0.0440(5) Uani 1 1 d . . . . .
H8 H 0.6094 0.5887 0.2764 0.053 Uiso 1 1 calc DR U . . .
C9 C 0.53514(11) 0.6812(2) 0.28027(5) 0.0456(5) Uani 1 1 d . . . . .
H9 H 0.5235 0.7039 0.2601 0.055 Uiso 1 1 calc R U . . .
C10 C 0.50092(10) 0.71592(17) 0.29993(4) 0.0389(5) Uani 1 1 d . . . . .
H10 H 0.4662 0.7640 0.2931 0.047 Uiso 1 1 calc R U . . .
C11 C 0.51579(9) 0.68246(15) 0.32949(4) 0.0317(4) Uani 1 1 d D U . . .
C12 C 0.4650(10) 0.705(3) 0.3467(7) 0.037(3) Uani 0.113(5) 1 d D U P B 1
H12 H 0.4658 0.6389 0.3599 0.044 Uiso 0.113(5) 1 calc R U P B 1
C13 C 0.3984(11) 0.711(3) 0.3273(8) 0.041(5) Uani 0.113(5) 1 d D U P B 1
H13A H 0.3959 0.7687 0.3121 0.061 Uiso 0.113(5) 1 calc R U P B 1
H13B H 0.3695 0.7289 0.3397 0.061 Uiso 0.113(5) 1 calc R U P B 1
H13C H 0.3871 0.6381 0.3177 0.061 Uiso 0.113(5) 1 calc R U P B 1
C14 C 0.4785(13) 0.806(2) 0.3673(6) 0.037(5) Uani 0.113(5) 1 d D U P B 1
H14A H 0.4863 0.8719 0.3561 0.055 Uiso 0.113(5) 1 calc R U P B 1
H14B H 0.5154 0.7908 0.3834 0.055 Uiso 0.113(5) 1 calc R U P B 1
H14C H 0.4426 0.8202 0.3758 0.055 Uiso 0.113(5) 1 calc R U P B 1
C12A C 0.47551(15) 0.7209(4) 0.35017(9) 0.0371(7) Uani 0.887(5) 1 d D U P B 2
H12D H 0.4769 0.6613 0.3655 0.045 Uiso 0.887(5) 1 calc R U P B 2
C13A C 0.40694(16) 0.7379(3) 0.33359(10) 0.0467(9) Uani 0.887(5) 1 d D U P B 2
H13D H 0.4038 0.8024 0.3203 0.070 Uiso 0.887(5) 1 calc R U P B 2
H13E H 0.3817 0.7513 0.3480 0.070 Uiso 0.887(5) 1 calc R U P B 2
H13F H 0.3918 0.6707 0.3220 0.070 Uiso 0.887(5) 1 calc R U P B 2
C14A C 0.49845(18) 0.8300(3) 0.36637(9) 0.0496(10) Uani 0.887(5) 1 d D U P B 2
H14D H 0.5396 0.8180 0.3797 0.074 Uiso 0.887(5) 1 calc R U P B 2
H14E H 0.4690 0.8541 0.3780 0.074 Uiso 0.887(5) 1 calc R U P B 2
H14F H 0.5015 0.8880 0.3518 0.074 Uiso 0.887(5) 1 calc R U P B 2
C18 C 0.51589(8) 0.44284(16) 0.43932(4) 0.0285(4) Uani 1 1 d . U . . .
C19 C 0.53781(9) 0.35421(17) 0.45900(4) 0.0325(4) Uani 1 1 d . U . . .
C20 C 0.49446(10) 0.30057(19) 0.47194(4) 0.0412(5) Uani 1 1 d . U . . .
H20 H 0.5076 0.2391 0.4849 0.049 Uiso 1 1 calc R U . . .
C21 C 0.43292(10) 0.3350(2) 0.46625(4) 0.0436(5) Uani 1 1 d . U . . .
H21 H 0.4041 0.2957 0.4748 0.052 Uiso 1 1 calc DR U . . .
C22 C 0.41340(10) 0.4255(2) 0.44830(4) 0.0411(5) Uani 1 1 d . U . . .
H22 H 0.3715 0.4504 0.4453 0.049 Uiso 1 1 calc R U . . .
C23 C 0.45413(9) 0.48179(18) 0.43431(4) 0.0342(4) Uani 1 1 d . U . . .
C24 C 0.42920(9) 0.58153(19) 0.41505(5) 0.0392(5) Uani 1 1 d . U . . .
H24 H 0.4627 0.6091 0.4056 0.047 Uiso 1 1 calc R U . . .
C25 C 0.37267(10) 0.5486(2) 0.39023(5) 0.0441(5) Uani 1 1 d . U . . .
H25A H 0.3586 0.6136 0.3775 0.066 Uiso 1 1 calc R U . . .
H25B H 0.3389 0.5229 0.3990 0.066 Uiso 1 1 calc R U . . .
H25C H 0.3845 0.4882 0.3783 0.066 Uiso 1 1 calc R U . . .
C26 C 0.41060(11) 0.6781(2) 0.43316(6) 0.0533(6) Uani 1 1 d . U . . .
H26A H 0.3992 0.7438 0.4204 0.080 Uiso 1 1 calc R U . . .
H26B H 0.4458 0.6968 0.4497 0.080 Uiso 1 1 calc R U . . .
H26C H 0.3749 0.6552 0.4409 0.080 Uiso 1 1 calc R U . . .
C27 C 0.60590(9) 0.31866(17) 0.46743(4) 0.0350(4) Uani 1 1 d . U . . .
H27 H 0.6211 0.3130 0.4488 0.042 Uiso 1 1 calc R U . . .
C28 C 0.61616(11) 0.20546(19) 0.48313(5) 0.0451(5) Uani 1 1 d . U . . .
H28A H 0.5884 0.1497 0.4713 0.068 Uiso 1 1 calc R U . . .
H28B H 0.6071 0.2119 0.5028 0.068 Uiso 1 1 calc R U . . .
H28C H 0.6596 0.1821 0.4854 0.068 Uiso 1 1 calc R U . . .
C29 C 0.64701(10) 0.40397(19) 0.48794(5) 0.0427(5) Uani 1 1 d . U . . .
H29A H 0.6492 0.4733 0.4769 0.064 Uiso 1 1 calc R U . . .
H29B H 0.6890 0.3731 0.4951 0.064 Uiso 1 1 calc R U . . .
H29C H 0.6290 0.4199 0.5049 0.064 Uiso 1 1 calc R U . . .
C38 C 0.62937(9) 0.09527(17) 0.35305(4) 0.0372(4) Uani 1 1 d . . . . .
H38A H 0.6041 0.0317 0.3437 0.056 Uiso 1 1 calc DR U . . .
H38B H 0.6682 0.0677 0.3660 0.056 Uiso 1 1 calc R U . . .
H38C H 0.6390 0.1435 0.3376 0.056 Uiso 1 1 calc R U . . .
C39 C 0.55697(10) 0.10508(18) 0.40913(4) 0.0391(5) Uani 1 1 d . . . . .
H39A H 0.5318 0.0393 0.4013 0.059 Uiso 1 1 calc R U . . .
H39B H 0.5322 0.1564 0.4182 0.059 Uiso 1 1 calc R U . . .
H39C H 0.5939 0.0813 0.4241 0.059 Uiso 1 1 calc R U . . .
C42 C 0.75373(10) 0.30092(19) 0.37474(5) 0.0432(5) Uani 1 1 d . . . . .
H42A H 0.7345 0.2482 0.3590 0.065 Uiso 1 1 calc R U . . .
H42B H 0.7947 0.2726 0.3852 0.065 Uiso 1 1 calc R U . . .
H42C H 0.7587 0.3740 0.3659 0.065 Uiso 1 1 calc R U . . .
C43 C 0.72414(9) 0.45587(18) 0.42619(5) 0.0390(5) Uani 1 1 d . . . . .
H43A H 0.7232 0.5189 0.4126 0.059 Uiso 1 1 calc R U . . .
H43B H 0.7664 0.4474 0.4387 0.059 Uiso 1 1 calc R U . . .
H43C H 0.6950 0.4701 0.4388 0.059 Uiso 1 1 calc R U . . .
C44 C 0.71571(9) 0.17899(18) 0.42790(4) 0.0396(5) Uani 1 1 d . . . . .
H44A H 0.7043 0.1130 0.4152 0.059 Uiso 1 1 calc R U . . .
H44B H 0.6906 0.1809 0.4427 0.059 Uiso 1 1 calc R U . . .
H44C H 0.7600 0.1752 0.4380 0.059 Uiso 1 1 calc R U . . .
C45 C 1.07082(9) 0.48433(18) 0.47460(4) 0.0386(5) Uani 1 1 d . U . . .
H45A H 1.0395 0.4247 0.4719 0.058 Uiso 1 1 calc R U . . .
H45B H 1.0583 0.5461 0.4858 0.058 Uiso 1 1 calc R U . . .
H45C H 1.1112 0.4549 0.4855 0.058 Uiso 1 1 calc R U . . .
C46 C 1.07620(8) 0.52651(15) 0.44446(4) 0.0296(4) Uani 1 1 d . U . . .
C47 C 1.10246(9) 0.45029(15) 0.42823(4) 0.0346(4) Uani 1 1 d . U . . .
H47 H 1.1253 0.3907 0.4393 0.042 Uiso 1 1 calc R U . . .
C48 C 1.09987(9) 0.44959(15) 0.39808(4) 0.0333(4) Uani 1 1 d . U . . .
C49 C 1.11870(12) 0.34044(18) 0.38617(5) 0.0511(6) Uani 1 1 d . U . . .
H49A H 1.1142 0.3469 0.3647 0.077 Uiso 1 1 calc R U . . .
H49B H 1.0919 0.2800 0.3902 0.077 Uiso 1 1 calc DR U . . .
H49C H 1.1622 0.3237 0.3959 0.077 Uiso 1 1 calc R U . . .
C50 C 1.0210(3) 0.6937(8) 0.4522(2) 0.0261(11) Uani 0.687(6) 1 d D U P C 1
C51 C 1.0541(3) 0.7652(8) 0.47503(18) 0.0273(10) Uani 0.687(6) 1 d D U P C 1
C52 C 1.0209(2) 0.8172(7) 0.49363(15) 0.0343(11) Uani 0.687(6) 1 d D U P C 1
H52 H 1.0423 0.8670 0.5086 0.041 Uiso 0.687(6) 1 calc R U P C 1
C53 C 0.9577(3) 0.7980(5) 0.49077(12) 0.0365(11) Uani 0.687(6) 1 d D U P C 1
H53 H 0.9366 0.8327 0.5040 0.044 Uiso 0.687(6) 1 calc R U P C 1
C54 C 0.9259(3) 0.7288(4) 0.46871(13) 0.0325(11) Uani 0.687(6) 1 d D U P C 1
H54 H 0.8826 0.7167 0.4667 0.039 Uiso 0.687(6) 1 calc R U P C 1
C55 C 0.9564(3) 0.6756(4) 0.44911(13) 0.0288(10) Uani 0.687(6) 1 d D U P C 1
C56 C 0.91841(18) 0.5972(4) 0.42556(9) 0.0302(9) Uani 0.687(6) 1 d D U P C 1
H56 H 0.9428 0.5844 0.4102 0.036 Uiso 0.687(6) 1 calc R U P C 1
C57 C 0.85555(15) 0.6481(4) 0.40996(8) 0.0381(8) Uani 0.687(6) 1 d D U P C 1
H57A H 0.8299 0.6583 0.4244 0.057 Uiso 0.687(6) 1 calc R U P C 1
H57B H 0.8341 0.5977 0.3941 0.057 Uiso 0.687(6) 1 calc R U P C 1
H57C H 0.8623 0.7207 0.4014 0.057 Uiso 0.687(6) 1 calc R U P C 1
C58 C 0.9075(4) 0.4830(5) 0.43858(19) 0.0409(14) Uani 0.687(6) 1 d D U P C 1
H58A H 0.9477 0.4458 0.4462 0.061 Uiso 0.687(6) 1 calc R U P C 1
H58B H 0.8815 0.4366 0.4230 0.061 Uiso 0.687(6) 1 calc R U P C 1
H58C H 0.8865 0.4936 0.4548 0.061 Uiso 0.687(6) 1 calc R U P C 1
C59 C 1.1238(3) 0.7893(7) 0.4798(2) 0.0284(12) Uani 0.687(6) 1 d D U P C 1
H59 H 1.1335 0.7987 0.4600 0.034 Uiso 0.687(6) 1 calc R U P C 1
C60 C 1.1429(4) 0.8973(7) 0.4979(2) 0.0373(14) Uani 0.687(6) 1 d D U P C 1
H60A H 1.1151 0.9585 0.4890 0.056 Uiso 0.687(6) 1 calc R U P C 1
H60B H 1.1859 0.9165 0.4978 0.056 Uiso 0.687(6) 1 calc R U P C 1
H60C H 1.1396 0.8855 0.5184 0.056 Uiso 0.687(6) 1 calc R U P C 1
C61 C 1.1652(5) 0.6950(9) 0.4966(3) 0.0390(17) Uani 0.687(6) 1 d D U P C 1
H61A H 1.1516 0.6762 0.5147 0.059 Uiso 0.687(6) 1 calc R U P C 1
H61B H 1.2087 0.7200 0.5020 0.059 Uiso 0.687(6) 1 calc R U P C 1
H61C H 1.1616 0.6286 0.4839 0.059 Uiso 0.687(6) 1 calc R U P C 1
C50A C 1.0177(7) 0.681(2) 0.4526(6) 0.029(2) Uani 0.313(6) 1 d D U P C 2
C51A C 1.0444(7) 0.7654(19) 0.4723(5) 0.0306(19) Uani 0.313(6) 1 d D U P C 2
C52A C 1.0059(6) 0.8126(15) 0.4892(4) 0.034(2) Uani 0.313(6) 1 d D U P C 2
H52A H 1.0217 0.8673 0.5039 0.041 Uiso 0.313(6) 1 calc R U P C 2
C53A C 0.9444(5) 0.7782(11) 0.4840(3) 0.034(2) Uani 0.313(6) 1 d D U P C 2
H53A H 0.9181 0.8114 0.4951 0.041 Uiso 0.313(6) 1 calc R U P C 2
C54A C 0.9203(6) 0.6979(10) 0.4633(3) 0.0327(19) Uani 0.313(6) 1 d D U P C 2
H54A H 0.8777 0.6775 0.4604 0.039 Uiso 0.313(6) 1 calc R U P C 2
C55A C 0.9563(6) 0.6456(9) 0.4465(3) 0.0280(17) Uani 0.313(6) 1 d D U P C 2
C56A C 0.9264(4) 0.5526(8) 0.4254(2) 0.0291(17) Uani 0.313(6) 1 d D U P C 2
H56A H 0.9576 0.5251 0.4145 0.035 Uiso 0.313(6) 1 calc R U P C 2
C57A C 0.8699(4) 0.5972(8) 0.40258(18) 0.0391(19) Uani 0.313(6) 1 d D U P C 2
H57D H 0.8401 0.6296 0.4129 0.059 Uiso 0.313(6) 1 calc R U P C 2
H57E H 0.8500 0.5357 0.3898 0.059 Uiso 0.313(6) 1 calc R U P C 2
H57F H 0.8834 0.6549 0.3904 0.059 Uiso 0.313(6) 1 calc R U P C 2
C58A C 0.9073(9) 0.4543(13) 0.4424(4) 0.041(3) Uani 0.313(6) 1 d D U P C 2
H58D H 0.9433 0.4292 0.4578 0.061 Uiso 0.313(6) 1 calc R U P C 2
H58E H 0.8922 0.3925 0.4287 0.061 Uiso 0.313(6) 1 calc R U P C 2
H58F H 0.8740 0.4782 0.4518 0.061 Uiso 0.313(6) 1 calc R U P C 2
C59A C 1.1125(7) 0.7985(17) 0.4786(5) 0.030(2) Uani 0.313(6) 1 d D U P C 2
H59A H 1.1226 0.8063 0.4587 0.036 Uiso 0.313(6) 1 calc R U P C 2
C60A C 1.1287(9) 0.9118(15) 0.4943(5) 0.040(3) Uani 0.313(6) 1 d D U P C 2
H60D H 1.0978 0.9679 0.4849 0.060 Uiso 0.313(6) 1 calc R U P C 2
H60E H 1.1702 0.9355 0.4926 0.060 Uiso 0.313(6) 1 calc R U P C 2
H60F H 1.1283 0.9043 0.5153 0.060 Uiso 0.313(6) 1 calc R U P C 2
C61A C 1.1576(10) 0.7113(17) 0.4955(6) 0.033(3) Uani 0.313(6) 1 d D U P C 2
H61D H 1.1469 0.6946 0.5144 0.049 Uiso 0.313(6) 1 calc R U P C 2
H61E H 1.2002 0.7405 0.4993 0.049 Uiso 0.313(6) 1 calc R U P C 2
H61F H 1.1546 0.6427 0.4836 0.049 Uiso 0.313(6) 1 calc R U P C 2
C62 C 1.05704(9) 0.50875(14) 0.34823(4) 0.0293(4) Uani 1 1 d . U . . .
C63 C 1.09250(9) 0.53238(15) 0.32745(4) 0.0323(4) Uani 1 1 d . U . . .
C64 C 1.06799(11) 0.49950(18) 0.29810(5) 0.0456(5) Uani 1 1 d . U . . .
H64 H 1.0904 0.5169 0.2835 0.055 Uiso 1 1 calc R U . . .
C65 C 1.01226(12) 0.44251(19) 0.28959(5) 0.0539(6) Uani 1 1 d . U . . .
H65 H 0.9971 0.4201 0.2695 0.065 Uiso 1 1 calc R U . . .
C66 C 0.97896(11) 0.41836(18) 0.31020(5) 0.0468(5) Uani 1 1 d . U . . .
H66 H 0.9411 0.3777 0.3043 0.056 Uiso 1 1 calc DR U . . .
C67 C 0.99942(9) 0.45212(15) 0.33963(5) 0.0363(4) Uani 1 1 d D U . . .
C68 C 0.9588(2) 0.4256(7) 0.36174(16) 0.0394(15) Uani 0.687(6) 1 d D U P C 1
H68 H 0.9814 0.4547 0.3816 0.047 Uiso 0.687(6) 1 calc R U P C 1
C69 C 0.89382(13) 0.4840(3) 0.35353(7) 0.0408(9) Uani 0.687(6) 1 d D U P C 1
H69A H 0.8993 0.5652 0.3560 0.061 Uiso 0.687(6) 1 calc R U P C 1
H69B H 0.8681 0.4564 0.3666 0.061 Uiso 0.687(6) 1 calc R U P C 1
H69C H 0.8732 0.4672 0.3328 0.061 Uiso 0.687(6) 1 calc R U P C 1
C70 C 0.9470(2) 0.3007(3) 0.36534(11) 0.0530(10) Uani 0.687(6) 1 d D U P C 1
H70A H 0.9218 0.2709 0.3466 0.079 Uiso 0.687(6) 1 calc R U P C 1
H70B H 0.9248 0.2903 0.3811 0.079 Uiso 0.687(6) 1 calc R U P C 1
H70C H 0.9869 0.2609 0.3706 0.079 Uiso 0.687(6) 1 calc R U P C 1
C68A C 0.9553(6) 0.4305(15) 0.3590(4) 0.050(4) Uani 0.313(6) 1 d D U P C 2
H68A H 0.9562 0.4943 0.3731 0.060 Uiso 0.313(6) 1 calc R U P C 2
C69A C 0.9754(5) 0.3235(8) 0.3760(2) 0.057(2) Uani 0.313(6) 1 d D U P C 2
H69D H 0.9387 0.2842 0.3793 0.086 Uiso 0.313(6) 1 calc R U P C 2
H69E H 1.0036 0.3414 0.3952 0.086 Uiso 0.313(6) 1 calc DR U P C 2
H69F H 0.9971 0.2755 0.3645 0.086 Uiso 0.313(6) 1 calc DR U P C 2
C70A C 0.8910(3) 0.4201(7) 0.33836(19) 0.052(2) Uani 0.313(6) 1 d D U P C 2
H70D H 0.8593 0.4363 0.3494 0.078 Uiso 0.313(6) 1 calc R U P C 2
H70E H 0.8852 0.3438 0.3304 0.078 Uiso 0.313(6) 1 calc DR U P C 2
H70F H 0.8870 0.4735 0.3220 0.078 Uiso 0.313(6) 1 calc DR U P C 2
C71 C 1.15713(9) 0.58417(16) 0.33591(4) 0.0343(4) Uani 1 1 d . U . . .
H71 H 1.1576 0.6423 0.3515 0.041 Uiso 1 1 calc R U . . .
C72 C 1.17618(11) 0.6393(2) 0.30972(5) 0.0460(5) Uani 1 1 d . U . . .
H72A H 1.1820 0.5816 0.2956 0.069 Uiso 1 1 calc R U . . .
H72B H 1.2153 0.6803 0.3169 0.069 Uiso 1 1 calc R U . . .
H72C H 1.1435 0.6915 0.2999 0.069 Uiso 1 1 calc R U . . .
C73 C 1.20555(11) 0.4947(2) 0.34879(6) 0.0519(6) Uani 1 1 d . U . . .
H73A H 1.2023 0.4327 0.3346 0.078 Uiso 1 1 calc R U . . .
H73B H 1.1980 0.4667 0.3675 0.078 Uiso 1 1 calc R U . . .
H73C H 1.2474 0.5274 0.3525 0.078 Uiso 1 1 calc R U . . .
C74 C 0.86926(10) 0.9678(2) 0.38344(5) 0.0435(5) Uani 1 1 d . U . . .
C75 C 0.89670(13) 1.0154(3) 0.41392(6) 0.0650(8) Uani 1 1 d . U . . .
H75A H 0.9372 1.0497 0.4142 0.098 Uiso 1 1 calc R U . . .
H75B H 0.9022 0.9552 0.4287 0.098 Uiso 1 1 calc R U . . .
H75C H 0.8685 1.0722 0.4186 0.098 Uiso 1 1 calc R U . . .
C76 C 0.80425(11) 0.9239(3) 0.38142(7) 0.0679(8) Uani 1 1 d . U . . .
H76A H 0.7869 0.8948 0.3614 0.102 Uiso 1 1 calc R U . . .
H76B H 0.7778 0.9846 0.3856 0.102 Uiso 1 1 calc R U . . .
H76C H 0.8059 0.8636 0.3959 0.102 Uiso 1 1 calc R U . . .
C77 C 0.86913(13) 1.0527(2) 0.35899(6) 0.0592(7) Uani 1 1 d . U . . .
H77A H 0.8510 1.0186 0.3396 0.089 Uiso 1 1 calc R U . . .
H77B H 0.9120 1.0762 0.3597 0.089 Uiso 1 1 calc R U . . .
H77C H 0.8443 1.1180 0.3618 0.089 Uiso 1 1 calc R U . . .
C78 C 0.89295(9) 0.79039(18) 0.30238(4) 0.0359(4) Uani 1 1 d . U . . .
C79 C 0.92542(9) 0.68617(17) 0.29571(4) 0.0373(4) Uani 1 1 d . U . . .
H79A H 0.8967 0.6419 0.2806 0.056 Uiso 1 1 calc R U . . .
H79B H 0.9388 0.6417 0.3139 0.056 Uiso 1 1 calc R U . . .
H79C H 0.9619 0.7070 0.2883 0.056 Uiso 1 1 calc R U . . .
C80 C 0.83576(10) 0.7663(3) 0.31368(5) 0.0567(7) Uani 1 1 d . U . . .
H80A H 0.8171 0.8370 0.3179 0.085 Uiso 1 1 calc R U . . .
H80B H 0.8474 0.7216 0.3319 0.085 Uiso 1 1 calc R U . . .
H80C H 0.8056 0.7247 0.2986 0.085 Uiso 1 1 calc R U . . .
C81 C 0.87803(12) 0.8690(2) 0.27578(5) 0.0548(6) Uani 1 1 d . U . . .
H81A H 0.9161 0.8844 0.2691 0.082 Uiso 1 1 calc R U . . .
H81B H 0.8612 0.9394 0.2815 0.082 Uiso 1 1 calc R U . . .
H81C H 0.8471 0.8339 0.2596 0.082 Uiso 1 1 calc R U . . .
C82 C 1.07133(10) 1.01152(17) 0.42583(5) 0.0385(4) Uani 1 1 d . . . . .
H82A H 1.0476 1.0799 0.4192 0.058 Uiso 1 1 calc R U . . .
H82B H 1.1095 1.0306 0.4407 0.058 Uiso 1 1 calc R U . . .
H82C H 1.0460 0.9605 0.4347 0.058 Uiso 1 1 calc R U . . .
C83 C 1.14429(10) 1.02984(16) 0.37145(5) 0.0390(5) Uani 1 1 d . . . . .
H83A H 1.1555 0.9855 0.3557 0.059 Uiso 1 1 calc R U . . .
H83B H 1.1823 1.0536 0.3858 0.059 Uiso 1 1 calc R U . . .
H83C H 1.1206 1.0960 0.3627 0.059 Uiso 1 1 calc R U . . .
C84 C 0.97747(13) 1.09919(19) 0.30747(5) 0.0543(6) Uani 1 1 d . . . . .
H84A H 0.9781 1.1035 0.2864 0.082 Uiso 1 1 calc R U . . .
H84B H 1.0054 1.1562 0.3186 0.082 Uiso 1 1 calc R U . . .
H84C H 0.9350 1.1123 0.3096 0.082 Uiso 1 1 calc R U . . .
C85 C 1.06401(10) 0.86657(19) 0.30623(5) 0.0450(5) Uani 1 1 d . . . . .
H85A H 1.0455 0.8504 0.2853 0.067 Uiso 1 1 calc R U . . .
H85B H 1.0740 0.7961 0.3172 0.067 Uiso 1 1 calc R U . . .
H85C H 1.1022 0.9103 0.3079 0.067 Uiso 1 1 calc R U . . .
C86 C 1.22404(9) 0.62780(17) 0.42718(4) 0.0350(4) Uani 1 1 d . . . . .
H86A H 1.2180 0.5713 0.4114 0.053 Uiso 1 1 calc R U . . .
H86B H 1.1964 0.6115 0.4404 0.053 Uiso 1 1 calc R U . . .
H86C H 1.2675 0.6263 0.4386 0.053 Uiso 1 1 calc R U . . .
C87 C 1.23428(9) 0.89717(18) 0.43915(5) 0.0403(5) Uani 1 1 d . . . . .
H87A H 1.2773 0.9169 0.4391 0.060 Uiso 1 1 calc R U . . .
H87B H 1.2326 0.8699 0.4589 0.060 Uiso 1 1 calc R U . . .
H87C H 1.2077 0.9635 0.4342 0.060 Uiso 1 1 calc R U . . .
C88 C 1.24219(10) 0.80338(17) 0.37476(5) 0.0385(5) Uani 1 1 d . . . . .
H88A H 1.2093 0.8219 0.3571 0.058 Uiso 1 1 calc R U . . .
H88B H 1.2638 0.7353 0.3710 0.058 Uiso 1 1 calc R U . . .
H88C H 1.2720 0.8654 0.3792 0.058 Uiso 1 1 calc R U . . .
C89 C 1.24700(9) 0.20300(17) 0.51371(5) 0.0368(4) Uani 1 1 d . U . . .
C90 C 1.24104(9) 0.31891(18) 0.51281(5) 0.0402(5) Uani 1 1 d . U . . .
H90 H 1.2342 0.3577 0.5297 0.048 Uiso 1 1 calc R U . . .
C91 C 1.24484(9) 0.37840(18) 0.48781(6) 0.0474(6) Uani 1 1 d . U . . .
H91 H 1.2408 0.4576 0.4877 0.057 Uiso 1 1 calc R U . . .
C92 C 1.25432(11) 0.3250(2) 0.46309(6) 0.0533(6) Uani 1 1 d . U . . .
H92 H 1.2570 0.3666 0.4459 0.064 Uiso 1 1 calc R U . . .
C93 C 1.25993(14) 0.2113(2) 0.46347(6) 0.0603(7) Uani 1 1 d . U . . .
H93 H 1.2663 0.1733 0.4464 0.072 Uiso 1 1 calc R U . . .
C94 C 1.25648(12) 0.15056(19) 0.48847(5) 0.0492(6) Uani 1 1 d . U . . .
H94 H 1.2607 0.0714 0.4883 0.059 Uiso 1 1 calc R U . . .
C95 C 1.24165(12) 0.1372(2) 0.54043(5) 0.0538(6) Uani 1 1 d . U . . .
H95A H 1.2010 0.0998 0.5365 0.081 Uiso 1 1 calc R U . . .
H95B H 1.2456 0.1877 0.5574 0.081 Uiso 1 1 calc R U . . .
H95C H 1.2749 0.0809 0.5449 0.081 Uiso 1 1 calc R U . . .
C100 C 0.7203(2) 1.0401(4) 0.27614(9) 0.0507(9) Uani 0.604(3) 1 d D U P D 1
C101 C 0.7197(4) 1.0064(6) 0.24746(13) 0.0552(11) Uani 0.604(3) 1 d D U P D 1
H101 H 0.7373 1.0532 0.2350 0.066 Uiso 0.604(3) 1 calc R U P D 1
C102 C 0.6934(2) 0.9047(4) 0.23683(10) 0.0587(10) Uani 0.604(3) 1 d D U P D 1
H102 H 0.6963 0.8796 0.2178 0.070 Uiso 0.604(3) 1 calc R U P D 1
C103 C 0.6633(2) 0.8398(4) 0.25345(9) 0.0639(11) Uani 0.604(3) 1 d D U P D 1
H103 H 0.6433 0.7722 0.2456 0.077 Uiso 0.604(3) 1 calc R U P D 1
C104 C 0.6625(2) 0.8745(4) 0.28156(10) 0.0637(10) Uani 0.604(3) 1 d D U P D 1
H104 H 0.6417 0.8305 0.2933 0.076 Uiso 0.604(3) 1 calc R U P D 1
C105 C 0.6916(3) 0.9724(5) 0.29314(11) 0.0536(11) Uani 0.604(3) 1 d D U P D 1
H105 H 0.6919 0.9934 0.3129 0.064 Uiso 0.604(3) 1 calc R U P D 1
C106 C 0.7503(4) 1.1474(5) 0.28867(18) 0.0795(19) Uani 0.604(3) 1 d D U P D 1
H10A H 0.7927 1.1511 0.2857 0.119 Uiso 0.604(3) 1 calc R U P D 1
H10B H 0.7519 1.1508 0.3100 0.119 Uiso 0.604(3) 1 calc R U P D 1
H10C H 0.7260 1.2108 0.2786 0.119 Uiso 0.604(3) 1 calc R U P D 1
C200 C 0.7437(8) 1.0874(13) 0.2791(3) 0.0535(16) Uani 0.221(3) 1 d D U P E 2
C201 C 0.7130(9) 1.0331(15) 0.2974(3) 0.0542(17) Uani 0.221(3) 1 d D U P E 2
H201 H 0.7174 1.0593 0.3172 0.065 Uiso 0.221(3) 1 calc R U P E 2
C202 C 0.6760(9) 0.9413(16) 0.2879(3) 0.0568(17) Uani 0.221(3) 1 d D U P E 2
H202 H 0.6549 0.9066 0.3012 0.068 Uiso 0.221(3) 1 calc R U P E 2
C203 C 0.6686(7) 0.8984(13) 0.2598(3) 0.0608(17) Uani 0.221(3) 1 d D U P E 2
H203 H 0.6424 0.8358 0.2532 0.073 Uiso 0.221(3) 1 calc R U P E 2
C204 C 0.7018(8) 0.9515(14) 0.2413(3) 0.0580(19) Uani 0.221(3) 1 d D U P E 2
H204 H 0.6985 0.9250 0.2217 0.070 Uiso 0.221(3) 1 calc R U P E 2
C205 C 0.7391(7) 1.0423(14) 0.2517(3) 0.0565(18) Uani 0.221(3) 1 d D U P E 2
H205 H 0.7626 1.0749 0.2391 0.068 Uiso 0.221(3) 1 calc R U P E 2
C206 C 0.7830(7) 1.1907(12) 0.2903(3) 0.069(3) Uani 0.221(3) 1 d D U P E 2
H20A H 0.7795 1.2083 0.3105 0.104 Uiso 0.221(3) 1 calc R U P E 2
H20B H 0.8267 1.1758 0.2904 0.104 Uiso 0.221(3) 1 calc R U P E 2
H20C H 0.7679 1.2543 0.2772 0.104 Uiso 0.221(3) 1 calc R U P E 2
C300 C 0.6882(14) 0.964(2) 0.2852(4) 0.0568(18) Uani 0.175(3) 1 d D U P F 3
C301 C 0.6868(7) 0.9394(13) 0.2557(3) 0.0558(16) Uani 0.175(3) 1 d D U P F 3
H301 H 0.6602 0.8825 0.2454 0.067 Uiso 0.175(3) 1 calc R U P F 3
C302 C 0.7243(14) 0.999(2) 0.2419(5) 0.0540(19) Uani 0.175(3) 1 d D U P F 3
H302 H 0.7321 0.9717 0.2239 0.065 Uiso 0.175(3) 1 calc R U P F 3
C303 C 0.7514(7) 1.0993(12) 0.2537(3) 0.0518(18) Uani 0.175(3) 1 d D U P F 3
H303 H 0.7668 1.1515 0.2418 0.062 Uiso 0.175(3) 1 calc R U P F 3
C304 C 0.7551(13) 1.1207(18) 0.2832(4) 0.053(2) Uani 0.175(3) 1 d D U P F 3
H304 H 0.7788 1.1824 0.2927 0.064 Uiso 0.175(3) 1 calc R U P F 3
C305 C 0.7239(11) 1.0517(16) 0.2992(4) 0.0533(18) Uani 0.175(3) 1 d D U P F 3
H305 H 0.7273 1.0653 0.3197 0.064 Uiso 0.175(3) 1 calc R U P F 3
C306 C 0.6591(8) 0.8805(11) 0.3020(3) 0.069(3) Uani 0.175(3) 1 d D U P F 3
H30A H 0.6358 0.8249 0.2881 0.103 Uiso 0.175(3) 1 calc R U P F 3
H30B H 0.6918 0.8429 0.3168 0.103 Uiso 0.175(3) 1 calc R U P F 3
H30C H 0.6307 0.9193 0.3120 0.103 Uiso 0.175(3) 1 calc R U P F 3
C107 C 0.2148(2) 0.0572(3) 0.28280(11) 0.0416(10) Uani 0.620(4) 1 d D U P G 1
C108 C 0.23183(18) 0.0949(4) 0.25751(11) 0.0451(9) Uani 0.620(4) 1 d D U P G 1
H108 H 0.2618 0.0546 0.2500 0.054 Uiso 0.620(4) 1 calc R U P G 1
C109 C 0.2053(3) 0.1908(5) 0.24330(14) 0.0488(12) Uani 0.620(4) 1 d D U P G 1
H109 H 0.2171 0.2157 0.2259 0.059 Uiso 0.620(4) 1 calc R U P G 1
C110 C 0.1616(6) 0.2515(10) 0.2540(2) 0.0533(13) Uani 0.620(4) 1 d D U P G 1
H110 H 0.1443 0.3180 0.2442 0.064 Uiso 0.620(4) 1 calc R U P G 1
C111 C 0.1432(3) 0.2145(5) 0.27916(14) 0.0595(12) Uani 0.620(4) 1 d D U P G 1
H111 H 0.1129 0.2537 0.2867 0.071 Uiso 0.620(4) 1 calc R U P G 1
C112 C 0.1711(3) 0.1187(4) 0.29247(10) 0.0501(10) Uani 0.620(4) 1 d D U P G 1
H112 H 0.1591 0.0931 0.3097 0.060 Uiso 0.620(4) 1 calc R U P G 1
C113 C 0.24351(19) -0.0459(3) 0.29885(9) 0.0523(10) Uani 0.620(4) 1 d D U P G 1
H11A H 0.2590 -0.0289 0.3200 0.078 Uiso 0.620(4) 1 calc R U P G 1
H11B H 0.2782 -0.0708 0.2906 0.078 Uiso 0.620(4) 1 calc R U P G 1
H11C H 0.2121 -0.1053 0.2964 0.078 Uiso 0.620(4) 1 calc R U P G 1
C207 C 0.2252(3) 0.0890(6) 0.27292(19) 0.0402(14) Uani 0.380(4) 1 d D U P G 2
C208 C 0.1966(4) 0.0913(7) 0.29617(18) 0.0470(14) Uani 0.380(4) 1 d D U P G 2
H208 H 0.2064 0.0368 0.3115 0.056 Uiso 0.380(4) 1 calc R U P G 2
C209 C 0.1530(4) 0.1749(8) 0.29689(18) 0.0591(15) Uani 0.380(4) 1 d D U P G 2
H209 H 0.1330 0.1792 0.3129 0.071 Uiso 0.380(4) 1 calc R U P G 2
C210 C 0.1393(5) 0.2525(8) 0.2737(2) 0.0590(17) Uani 0.380(4) 1 d D U P G 2
H210 H 0.1096 0.3094 0.2741 0.071 Uiso 0.380(4) 1 calc R U P G 2
C211 C 0.1675(10) 0.2497(16) 0.2500(4) 0.0508(18) Uani 0.380(4) 1 d D U P G 2
H211 H 0.1571 0.3027 0.2343 0.061 Uiso 0.380(4) 1 calc R U P G 2
C212 C 0.2114(5) 0.1669(9) 0.2499(2) 0.0458(15) Uani 0.380(4) 1 d D U P G 2
H212 H 0.2321 0.1633 0.2342 0.055 Uiso 0.380(4) 1 calc R U P G 2
C213 C 0.2720(3) 0.0014(5) 0.27135(16) 0.0579(18) Uani 0.380(4) 1 d D U P G 2
H21A H 0.2875 0.0125 0.2534 0.087 Uiso 0.380(4) 1 calc R U P G 2
H21B H 0.3069 0.0066 0.2889 0.087 Uiso 0.380(4) 1 calc R U P G 2
H21C H 0.2527 -0.0727 0.2707 0.087 Uiso 0.380(4) 1 calc R U P G 2
C114 C 0.5279(5) 0.0031(10) 0.5179(2) 0.059(2) Uani 0.360(5) 1 d D U P H -1
C115 C 0.4821(4) 0.0552(8) 0.5283(2) 0.0585(18) Uani 0.360(5) 1 d D U P H -1
H115 H 0.4915 0.0825 0.5481 0.070 Uiso 0.360(5) 1 calc R U P H -1
C116 C 0.4227(6) 0.0691(16) 0.5108(3) 0.0601(18) Uani 0.360(5) 1 d D U P H -1
H116 H 0.3908 0.1027 0.5185 0.072 Uiso 0.360(5) 1 calc R U P H -1
C117 C 0.4114(5) 0.0316(10) 0.4814(2) 0.0581(18) Uani 0.360(5) 1 d D U P H -1
H117 H 0.3716 0.0430 0.4683 0.070 Uiso 0.360(5) 1 calc R U P H -1
C118 C 0.4582(5) -0.0222(9) 0.4710(2) 0.061(2) Uani 0.360(5) 1 d D U P H -1
H118 H 0.4490 -0.0504 0.4513 0.073 Uiso 0.360(5) 1 calc R U P H -1
C119 C 0.5188(5) -0.0360(6) 0.4891(2) 0.0607(19) Uani 0.360(5) 1 d D U P H -1
H119 H 0.5513 -0.0698 0.4819 0.073 Uiso 0.360(5) 1 calc R U P H -1
C120 C 0.5882(4) -0.0110(7) 0.5390(2) 0.073(2) Uani 0.360(5) 1 d D U P H -1
H12A H 0.6172 -0.0490 0.5291 0.109 Uiso 0.360(5) 1 calc R U P H -1
H12B H 0.6051 0.0627 0.5460 0.109 Uiso 0.360(5) 1 calc R U P H -1
H12C H 0.5829 -0.0559 0.5559 0.109 Uiso 0.360(5) 1 calc R U P H -1
C214 C 0.5336(8) -0.0160(15) 0.5044(5) 0.060(2) Uani 0.140(5) 1 d D U P H -2
C215 C 0.5254(10) 0.030(2) 0.5307(5) 0.060(3) Uani 0.140(5) 1 d D U P H -2
H215 H 0.5594 0.0325 0.5476 0.072 Uiso 0.140(5) 1 calc R U P H -2
C216 C 0.4685(10) 0.073(2) 0.5325(5) 0.061(3) Uani 0.140(5) 1 d D U P H -2
H216 H 0.4633 0.1054 0.5505 0.073 Uiso 0.140(5) 1 calc R U P H -2
C217 C 0.4190(13) 0.069(5) 0.5078(6) 0.059(3) Uani 0.140(5) 1 d D U P H -2
H217 H 0.3798 0.1004 0.5085 0.071 Uiso 0.140(5) 1 calc R U P H -2
C218 C 0.4268(10) 0.019(3) 0.4818(5) 0.059(3) Uani 0.140(5) 1 d D U P H -2
H218 H 0.3917 0.0094 0.4656 0.071 Uiso 0.140(5) 1 calc R U P H -2
C219 C 0.4849(11) -0.018(3) 0.4791(5) 0.058(3) Uani 0.140(5) 1 d D U P H -2
H219 H 0.4910 -0.0442 0.4607 0.070 Uiso 0.140(5) 1 calc R U P H -2
C220 C 0.5928(10) -0.065(2) 0.5018(6) 0.069(4) Uani 0.140(5) 1 d D U P H -2
H22A H 0.6234 -0.0585 0.5209 0.103 Uiso 0.140(5) 1 calc R U P H -2
H22B H 0.5866 -0.1440 0.4963 0.103 Uiso 0.140(5) 1 calc R U P H -2
H22C H 0.6081 -0.0249 0.4865 0.103 Uiso 0.140(5) 1 calc R U P H -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
Si2 O6 1.5799(12) . ?
Si2 O8 1.5877(13) . ?
Si2 O7 1.6549(12) . ?
Si2 O9 1.6980(12) . ?
Si2 Al7 2.6735(7) . ?
Al1 O1 1.7475(12) . ?
Al1 O5 1.7793(12) . ?
Al1 N1 1.8897(15) . ?
Al1 N2 1.9151(14) . ?
Al2 O5 1.8423(12) . ?
Al2 O2 1.869(4) . ?
Al2 O2A 1.890(6) . ?
Al2 C39 1.955(2) . ?
Al2 C38 1.959(2) . ?
Al4 O5 1.9147(12) . ?
Al4 C43 1.977(2) . ?
Al4 C42 1.983(2) . ?
Al4 C44 1.993(2) . ?
Al5 O6 1.7496(12) . ?
Al5 O10 1.7730(12) . ?
Al5 N4 1.9072(15) . ?
Al5 N3 1.9163(14) . ?
Al6 O10 1.8365(12) . ?
Al6 O7 1.8740(13) . ?
Al6 C82 1.960(2) . ?
Al6 C83 1.9640(19) . ?
Al7 O7 1.8509(13) . ?
Al7 O9 1.9272(13) . ?
Al7 C84 1.943(2) . ?
Al7 C85 1.944(2) . ?
Al8 O10 1.9124(12) . ?
Al8 C86 1.983(2) . ?
Al8 C87 1.985(2) . ?
Al8 C88 1.995(2) . ?
O1 Si1A 1.563(5) . ?
O1 Si1 1.597(4) . ?
Si1 O4 1.595(6) . ?
Si1 O2 1.638(7) . ?
Si1 O3 1.704(7) . ?
Si1 Al3 2.688(6) . ?
O2 Al3 1.840(7) . ?
O3 C30 1.488(7) . ?
O3 Al3 1.929(7) . ?
C30 C31 1.502(8) . ?
C30 C32 1.512(7) . ?
C30 C33 1.530(8) . ?
O4 C34 1.460(7) . ?
C34 C36 1.507(8) . ?
C34 C35 1.514(7) . ?
C34 C37 1.517(8) . ?
Al3 C41 1.946(7) . ?
Al3 C40 1.947(7) . ?
Si1A O4A 1.575(8) . ?
Si1A O2A 1.664(9) . ?
Si1A O3A 1.695(9) . ?
Si1A Al3A 2.663(8) . ?
O2A Al3A 1.878(9) . ?
O3A C30A 1.491(9) . ?
O3A Al3A 1.929(9) . ?
C30A C31A 1.499(10) . ?
C30A C32A 1.516(10) . ?
C30A C33A 1.526(11) . ?
O4A C34A 1.459(10) . ?
C34A C37A 1.492(9) . ?
C34A C35A 1.504(10) . ?
C34A C36A 1.523(10) . ?
Al3A C40A 1.931(9) . ?
Al3A C41A 1.956(9) . ?
O8 C74 1.460(2) . ?
O9 C78 1.492(2) . ?
N1 C2 1.357(2) . ?
N1 C6 1.457(2) . ?
N2 C4 1.334(2) . ?
N2 C18 1.464(2) . ?
N3 C46 1.340(2) . ?
N3 C50A 1.462(7) . ?
N3 C50 1.477(4) . ?
N4 C48 1.357(2) . ?
N4 C62 1.461(2) . ?
C1 C2 1.518(9) . ?
C1A C2 1.511(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.401(3) . ?
C4 C5 1.506(2) . ?
C6 C7 1.403(3) . ?
C6 C11 1.410(3) . ?
C7 C8 1.396(3) . ?
C7 C15A 1.514(3) . ?
C7 C15 1.514(9) . ?
C15 C17 1.539(17) . ?
C15 C16 1.539(17) . ?
C15A C16A 1.529(4) . ?
C15A C17A 1.534(5) . ?
C8 C9 1.377(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.390(3) . ?
C11 C12A 1.525(3) . ?
C11 C12 1.545(18) . ?
C12 C14 1.523(16) . ?
C12 C13 1.533(16) . ?
C12A C14A 1.529(4) . ?
C12A C13A 1.540(4) . ?
C18 C19 1.406(3) . ?
C18 C23 1.407(3) . ?
C19 C20 1.399(3) . ?
C19 C27 1.522(3) . ?
C20 C21 1.384(3) . ?
C21 C22 1.369(3) . ?
C22 C23 1.399(3) . ?
C23 C24 1.512(3) . ?
C24 C25 1.534(3) . ?
C24 C26 1.538(3) . ?
C27 C28 1.526(3) . ?
C27 C29 1.535(3) . ?
C45 C46 1.516(3) . ?
C46 C47 1.392(3) . ?
C47 C48 1.384(3) . ?
C48 C49 1.512(3) . ?
C50 C55 1.417(6) . ?
C50 C51 1.420(6) . ?
C51 C52 1.402(6) . ?
C51 C59 1.529(6) . ?
C52 C53 1.390(6) . ?
C53 C54 1.371(5) . ?
C54 C55 1.404(6) . ?
C55 C56 1.528(5) . ?
C56 C57 1.530(5) . ?
C56 C58 1.533(5) . ?
C59 C61 1.540(6) . ?
C59 C60 1.540(6) . ?
C50A C55A 1.383(11) . ?
C50A C51A 1.398(11) . ?
C51A C52A 1.402(12) . ?
C51A C59A 1.516(12) . ?
C52A C53A 1.383(10) . ?
C53A C54A 1.371(10) . ?
C54A C55A 1.387(11) . ?
C55A C56A 1.524(10) . ?
C56A C57A 1.526(9) . ?
C56A C58A 1.530(10) . ?
C59A C61A 1.522(12) . ?
C59A C60A 1.538(12) . ?
C62 C63 1.406(3) . ?
C62 C67 1.412(3) . ?
C63 C64 1.396(3) . ?
C63 C71 1.519(3) . ?
C64 C65 1.380(3) . ?
C65 C66 1.367(4) . ?
C66 C67 1.391(3) . ?
C67 C68A 1.495(14) . ?
C67 C68 1.545(6) . ?
C68 C70 1.531(8) . ?
C68 C69 1.560(6) . ?
C68A C69A 1.512(13) . ?
C68A C70A 1.516(13) . ?
C71 C72 1.525(3) . ?
C71 C73 1.529(3) . ?
C74 C75 1.510(3) . ?
C74 C76 1.511(3) . ?
C74 C77 1.519(3) . ?
C78 C79 1.505(3) . ?
C78 C80 1.505(3) . ?
C78 C81 1.522(3) . ?
C89 C94 1.386(3) . ?
C89 C90 1.390(3) . ?
C89 C95 1.495(3) . ?
C90 C91 1.378(3) . ?
C91 C92 1.370(4) . ?
C92 C93 1.364(4) . ?
C93 C94 1.384(3) . ?
C100 C105 1.384(4) . ?
C100 C101 1.385(4) . ?
C100 C106 1.495(7) . ?
C101 C102 1.385(4) . ?
C102 C103 1.371(4) . ?
C103 C104 1.371(4) . ?
C104 C105 1.379(4) . ?
C200 C205 1.360(12) . ?
C200 C201 1.370(12) . ?
C200 C206 1.527(14) . ?
C201 C202 1.376(12) . ?
C202 C203 1.374(12) . ?
C203 C204 1.402(12) . ?
C204 C205 1.377(12) . ?
C300 C305 1.380(12) . ?
C300 C301 1.388(12) . ?
C300 C306 1.497(15) . ?
C301 C302 1.361(13) . ?
C302 C303 1.391(13) . ?
C303 C304 1.372(13) . ?
C304 C305 1.393(13) . ?
C107 C112 1.369(6) . ?
C107 C108 1.388(6) . ?
C107 C113 1.498(5) . ?
C108 C109 1.381(6) . ?
C109 C110 1.386(8) . ?
C110 C111 1.396(8) . ?
C111 C112 1.374(7) . ?
C207 C208 1.372(9) . ?
C207 C212 1.393(9) . ?
C207 C213 1.485(8) . ?
C208 C209 1.393(9) . ?
C209 C210 1.398(9) . ?
C210 C211 1.384(11) . ?
C211 C212 1.384(11) . ?
C114 C115 1.368(11) . ?
C114 C119 1.385(10) . ?
C114 C120 1.464(12) . ?
C115 C116 1.377(10) . ?
C116 C117 1.403(10) . ?
C117 C118 1.395(11) . ?
C118 C119 1.409(10) . ?
C214 C219 1.390(13) . ?
C214 C215 1.389(13) . ?
C214 C220 1.463(18) . ?
C215 C216 1.377(14) . ?
C216 C217 1.385(14) . ?
C217 C218 1.392(14) . ?
C218 C219 1.389(14) . ?

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
O6 Si2 O8 110.07(7) . . ?
O6 Si2 O7 109.82(6) . . ?
O8 Si2 O7 118.62(7) . . ?
O6 Si2 O9 115.59(7) . . ?
O8 Si2 O9 112.69(7) . . ?
O7 Si2 O9 88.85(6) . . ?
O6 Si2 Al7 119.50(5) . . ?
O8 Si2 Al7 130.42(5) . . ?
O7 Si2 Al7 43.11(4) . . ?
O9 Si2 Al7 45.91(4) . . ?
O1 Al1 O5 106.20(6) . . ?
O1 Al1 N1 106.96(6) . . ?
O5 Al1 N1 120.13(6) . . ?
O1 Al1 N2 109.49(6) . . ?
O5 Al1 N2 115.78(6) . . ?
N1 Al1 N2 97.72(6) . . ?
O5 Al2 O2 105.5(4) . . ?
O5 Al2 O2A 102.7(6) . . ?
O5 Al2 C39 114.04(7) . . ?
O2 Al2 C39 101.5(5) . . ?
O2A Al2 C39 103.9(6) . . ?
O5 Al2 C38 114.42(8) . . ?
O2 Al2 C38 100.0(3) . . ?
O2A Al2 C38 100.2(4) . . ?
C39 Al2 C38 118.33(10) . . ?
O5 Al4 C43 107.90(7) . . ?
O5 Al4 C42 115.68(8) . . ?
C43 Al4 C42 108.10(10) . . ?
O5 Al4 C44 107.71(7) . . ?
C43 Al4 C44 113.16(9) . . ?
C42 Al4 C44 104.43(9) . . ?
O6 Al5 O10 106.26(6) . . ?
O6 Al5 N4 106.80(6) . . ?
O10 Al5 N4 119.95(6) . . ?
O6 Al5 N3 109.57(6) . . ?
O10 Al5 N3 114.41(6) . . ?
N4 Al5 N3 99.41(7) . . ?
O10 Al6 O7 102.81(6) . . ?
O10 Al6 C82 115.57(8) . . ?
O7 Al6 C82 103.55(8) . . ?
O10 Al6 C83 115.42(8) . . ?
O7 Al6 C83 101.98(8) . . ?
C82 Al6 C83 114.76(9) . . ?
O7 Al7 O9 76.79(5) . . ?
O7 Al7 C84 116.22(8) . . ?
O9 Al7 C84 113.65(10) . . ?
O7 Al7 C85 112.81(9) . . ?
O9 Al7 C85 107.97(8) . . ?
C84 Al7 C85 120.79(10) . . ?
O7 Al7 Si2 37.66(4) . . ?
O9 Al7 Si2 39.26(4) . . ?
C84 Al7 Si2 125.04(8) . . ?
C85 Al7 Si2 113.95(7) . . ?
O10 Al8 C86 107.60(7) . . ?
O10 Al8 C87 107.51(8) . . ?
C86 Al8 C87 110.62(9) . . ?
O10 Al8 C88 110.19(8) . . ?
C86 Al8 C88 112.32(9) . . ?
C87 Al8 C88 108.50(9) . . ?
Si1A O1 Al1 137.8(2) . . ?
Si1 O1 Al1 134.4(2) . . ?
O4 Si1 O1 110.9(4) . . ?
O4 Si1 O2 116.4(6) . . ?
O1 Si1 O2 111.8(5) . . ?
O4 Si1 O3 112.8(5) . . ?
O1 Si1 O3 115.7(4) . . ?
O2 Si1 O3 87.7(3) . . ?
O4 Si1 Al3 127.8(4) . . ?
O1 Si1 Al3 121.3(3) . . ?
O2 Si1 Al3 42.2(3) . . ?
O3 Si1 Al3 45.6(3) . . ?
Si1 O2 Al3 101.0(4) . . ?
Si1 O2 Al2 121.7(5) . . ?
Al3 O2 Al2 129.8(6) . . ?
C30 O3 Si1 131.9(5) . . ?
C30 O3 Al3 129.8(6) . . ?
Si1 O3 Al3 95.2(4) . . ?
O3 C30 C31 108.1(6) . . ?
O3 C30 C32 107.6(6) . . ?
C31 C30 C32 112.8(6) . . ?
O3 C30 C33 106.0(6) . . ?
C31 C30 C33 108.8(7) . . ?
C32 C30 C33 113.3(6) . . ?
C34 O4 Si1 142.8(7) . . ?
O4 C34 C36 106.7(5) . . ?
O4 C34 C35 107.0(5) . . ?
C36 C34 C35 111.3(5) . . ?
O4 C34 C37 110.1(6) . . ?
C36 C34 C37 111.6(5) . . ?
C35 C34 C37 109.9(5) . . ?
O2 Al3 O3 75.8(3) . . ?
O2 Al3 C41 114.6(6) . . ?
O3 Al3 C41 114.1(5) . . ?
O2 Al3 C40 121.8(6) . . ?
O3 Al3 C40 110.1(5) . . ?
C41 Al3 C40 114.3(4) . . ?
O2 Al3 Si1 36.7(2) . . ?
O3 Al3 Si1 39.2(2) . . ?
C41 Al3 Si1 123.5(4) . . ?
C40 Al3 Si1 121.7(4) . . ?
O1 Si1A O4A 108.9(5) . . ?
O1 Si1A O2A 107.8(7) . . ?
O4A Si1A O2A 121.9(8) . . ?
O1 Si1A O3A 114.9(6) . . ?
O4A Si1A O3A 112.5(7) . . ?
O2A Si1A O3A 89.9(5) . . ?
O1 Si1A Al3A 127.1(4) . . ?
O4A Si1A Al3A 124.0(5) . . ?
O2A Si1A Al3A 44.4(3) . . ?
O3A Si1A Al3A 46.2(3) . . ?
Si1A O2A Al3A 97.3(4) . . ?
Si1A O2A Al2 124.7(7) . . ?
Al3A O2A Al2 135.6(7) . . ?
C30A O3A Si1A 133.3(7) . . ?
C30A O3A Al3A 131.5(7) . . ?
Si1A O3A Al3A 94.4(4) . . ?
O3A C30A C31A 106.8(9) . . ?
O3A C30A C32A 107.7(8) . . ?
C31A C30A C32A 112.3(7) . . ?
O3A C30A C33A 104.2(9) . . ?
C31A C30A C33A 115.8(10) . . ?
C32A C30A C33A 109.3(8) . . ?
C34A O4A Si1A 142.1(9) . . ?
O4A C34A C37A 109.5(8) . . ?
O4A C34A C35A 105.0(7) . . ?
C37A C34A C35A 114.5(8) . . ?
O4A C34A C36A 107.5(8) . . ?
C37A C34A C36A 110.5(7) . . ?
C35A C34A C36A 109.5(7) . . ?
O2A Al3A O3A 77.1(5) . . ?
O2A Al3A C40A 118.8(8) . . ?
O3A Al3A C40A 112.4(7) . . ?
O2A Al3A C41A 116.8(8) . . ?
O3A Al3A C41A 111.7(6) . . ?
C40A Al3A C41A 114.2(5) . . ?
O2A Al3A Si1A 38.3(3) . . ?
O3A Al3A Si1A 39.4(3) . . ?
C40A Al3A Si1A 128.6(5) . . ?
C41A Al3A Si1A 116.7(4) . . ?
Al1 O5 Al2 125.31(6) . . ?
Al1 O5 Al4 125.16(6) . . ?
Al2 O5 Al4 108.39(6) . . ?
Si2 O6 Al5 135.78(8) . . ?
Si2 O7 Al7 99.23(6) . . ?
Si2 O7 Al6 124.79(7) . . ?
Al7 O7 Al6 126.61(7) . . ?
C74 O8 Si2 139.82(13) . . ?
C78 O9 Si2 133.62(11) . . ?
C78 O9 Al7 129.95(11) . . ?
Si2 O9 Al7 94.82(6) . . ?
Al5 O10 Al6 125.27(7) . . ?
Al5 O10 Al8 124.37(7) . . ?
Al6 O10 Al8 109.82(6) . . ?
C2 N1 C6 116.24(15) . . ?
C2 N1 Al1 119.91(12) . . ?
C6 N1 Al1 123.67(11) . . ?
C4 N2 C18 117.97(14) . . ?
C4 N2 Al1 120.83(12) . . ?
C18 N2 Al1 120.55(11) . . ?
C46 N3 C50A 112.3(13) . . ?
C46 N3 C50 117.6(6) . . ?
C46 N3 Al5 120.34(13) . . ?
C50A N3 Al5 126.4(13) . . ?
C50 N3 Al5 121.8(6) . . ?
C48 N4 C62 115.72(14) . . ?
C48 N4 Al5 119.39(12) . . ?
C62 N4 Al5 123.25(11) . . ?
N1 C2 C3 123.04(17) . . ?
N1 C2 C1A 120.08(18) . . ?
C3 C2 C1A 116.85(17) . . ?
N1 C2 C1 117.7(8) . . ?
C3 C2 C1 116.3(8) . . ?
C2 C3 C4 127.77(16) . . ?
N2 C4 C3 123.32(16) . . ?
N2 C4 C5 121.71(17) . . ?
C3 C4 C5 114.92(16) . . ?
C7 C6 C11 120.90(17) . . ?
C7 C6 N1 120.25(16) . . ?
C11 C6 N1 118.82(16) . . ?
C8 C7 C6 118.36(19) . . ?
C8 C7 C15A 118.4(2) . . ?
C6 C7 C15A 123.2(2) . . ?
C8 C7 C15 119.0(11) . . ?
C6 C7 C15 122.6(11) . . ?
C7 C15 C17 104.4(14) . . ?
C7 C15 C16 104.7(14) . . ?
C17 C15 C16 111(2) . . ?
C7 C15A C16A 112.0(2) . . ?
C7 C15A C17A 111.0(3) . . ?
C16A C15A C17A 110.7(3) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 119.57(19) . . ?
C9 C10 C11 121.8(2) . . ?
C10 C11 C6 117.99(18) . . ?
C10 C11 C12A 119.8(2) . . ?
C6 C11 C12A 122.2(2) . . ?
C10 C11 C12 115.3(14) . . ?
C6 C11 C12 125.6(15) . . ?
C14 C12 C13 111(2) . . ?
C14 C12 C11 113.9(19) . . ?
C13 C12 C11 115(2) . . ?
C11 C12A C14A 113.0(3) . . ?
C11 C12A C13A 112.2(3) . . ?
C14A C12A C13A 107.7(3) . . ?
C19 C18 C23 121.79(17) . . ?
C19 C18 N2 120.10(16) . . ?
C23 C18 N2 118.11(17) . . ?
C20 C19 C18 117.22(19) . . ?
C20 C19 C27 119.81(18) . . ?
C18 C19 C27 122.93(17) . . ?
C21 C20 C19 121.5(2) . . ?
C22 C21 C20 120.22(19) . . ?
C21 C22 C23 121.1(2) . . ?
C22 C23 C18 118.0(2) . . ?
C22 C23 C24 117.92(18) . . ?
C18 C23 C24 124.11(17) . . ?
C23 C24 C25 111.00(18) . . ?
C23 C24 C26 112.04(18) . . ?
C25 C24 C26 109.03(17) . . ?
C19 C27 C28 113.28(17) . . ?
C19 C27 C29 112.15(17) . . ?
C28 C27 C29 107.06(16) . . ?
N3 C46 C47 123.54(17) . . ?
N3 C46 C45 121.94(18) . . ?
C47 C46 C45 114.48(17) . . ?
C48 C47 C46 128.78(17) . . ?
N4 C48 C47 123.98(18) . . ?
N4 C48 C49 120.82(18) . . ?
C47 C48 C49 115.12(17) . . ?
C55 C50 C51 119.7(4) . . ?
C55 C50 N3 120.0(5) . . ?
C51 C50 N3 119.9(5) . . ?
C52 C51 C50 118.2(4) . . ?
C52 C51 C59 118.8(5) . . ?
C50 C51 C59 123.0(5) . . ?
C53 C52 C51 121.9(5) . . ?
C54 C53 C52 119.7(4) . . ?
C53 C54 C55 121.1(4) . . ?
C54 C55 C50 119.4(4) . . ?
C54 C55 C56 118.3(4) . . ?
C50 C55 C56 122.3(4) . . ?
C55 C56 C57 112.1(3) . . ?
C55 C56 C58 112.0(4) . . ?
C57 C56 C58 109.3(4) . . ?
C51 C59 C61 113.1(6) . . ?
C51 C59 C60 111.9(6) . . ?
C61 C59 C60 106.6(6) . . ?
C55A C50A C51A 126.3(9) . . ?
C55A C50A N3 114.6(10) . . ?
C51A C50A N3 118.9(10) . . ?
C50A C51A C52A 116.0(10) . . ?
C50A C51A C59A 124.0(12) . . ?
C52A C51A C59A 119.6(11) . . ?
C53A C52A C51A 118.9(10) . . ?
C54A C53A C52A 122.2(10) . . ?
C53A C54A C55A 121.8(10) . . ?
C50A C55A C54A 114.6(8) . . ?
C50A C55A C56A 127.3(9) . . ?
C54A C55A C56A 118.0(8) . . ?
C55A C56A C57A 110.4(8) . . ?
C55A C56A C58A 111.0(10) . . ?
C57A C56A C58A 110.2(9) . . ?
C51A C59A C61A 114.7(14) . . ?
C51A C59A C60A 115.4(12) . . ?
C61A C59A C60A 108.0(12) . . ?
C63 C62 C67 120.90(17) . . ?
C63 C62 N4 121.69(16) . . ?
C67 C62 N4 117.35(17) . . ?
C64 C63 C62 117.43(19) . . ?
C64 C63 C71 119.30(19) . . ?
C62 C63 C71 123.14(16) . . ?
C65 C64 C63 122.0(2) . . ?
C66 C65 C64 119.7(2) . . ?
C65 C66 C67 121.4(2) . . ?
C66 C67 C62 118.5(2) . . ?
C66 C67 C68A 115.6(7) . . ?
C62 C67 C68A 125.8(7) . . ?
C66 C67 C68 119.1(3) . . ?
C62 C67 C68 122.4(3) . . ?
C70 C68 C67 114.4(5) . . ?
C70 C68 C69 106.9(4) . . ?
C67 C68 C69 113.1(4) . . ?
C67 C68A C69A 107.8(10) . . ?
C67 C68A C70A 106.4(10) . . ?
C69A C68A C70A 112.0(12) . . ?
C63 C71 C72 112.96(17) . . ?
C63 C71 C73 110.09(17) . . ?
C72 C71 C73 108.24(18) . . ?
O8 C74 C75 106.92(17) . . ?
O8 C74 C76 107.0(2) . . ?
C75 C74 C76 110.7(2) . . ?
O8 C74 C77 109.36(16) . . ?
C75 C74 C77 112.1(2) . . ?
C76 C74 C77 110.6(2) . . ?
O9 C78 C79 107.28(15) . . ?
O9 C78 C80 108.05(16) . . ?
C79 C78 C80 113.2(2) . . ?
O9 C78 C81 105.23(17) . . ?
C79 C78 C81 111.47(17) . . ?
C80 C78 C81 111.17(19) . . ?
C94 C89 C90 117.2(2) . . ?
C94 C89 C95 121.3(2) . . ?
C90 C89 C95 121.5(2) . . ?
C91 C90 C89 121.0(2) . . ?
C92 C91 C90 121.0(2) . . ?
C93 C92 C91 118.9(2) . . ?
C92 C93 C94 120.6(2) . . ?
C93 C94 C89 121.3(2) . . ?
C105 C100 C101 118.3(4) . . ?
C105 C100 C106 120.0(4) . . ?
C101 C100 C106 121.7(5) . . ?
C102 C101 C100 120.3(5) . . ?
C103 C102 C101 120.9(4) . . ?
C104 C103 C102 118.7(4) . . ?
C103 C104 C105 121.1(4) . . ?
C104 C105 C100 120.5(4) . . ?
C205 C200 C201 116.9(11) . . ?
C205 C200 C206 123.3(11) . . ?
C201 C200 C206 119.7(11) . . ?
C200 C201 C202 121.4(12) . . ?
C203 C202 C201 122.0(12) . . ?
C202 C203 C204 116.6(12) . . ?
C205 C204 C203 119.9(12) . . ?
C200 C205 C204 122.9(12) . . ?
C305 C300 C301 119.8(12) . . ?
C305 C300 C306 121.9(13) . . ?
C301 C300 C306 117.4(12) . . ?
C302 C301 C300 118.6(13) . . ?
C301 C302 C303 121.2(14) . . ?
C304 C303 C302 118.1(12) . . ?
C303 C304 C305 119.9(13) . . ?
C300 C305 C304 120.0(13) . . ?
C112 C107 C108 117.1(4) . . ?
C112 C107 C113 121.7(5) . . ?
C108 C107 C113 121.2(5) . . ?
C109 C108 C107 120.1(5) . . ?
C108 C109 C110 121.1(6) . . ?
C109 C110 C111 119.8(7) . . ?
C112 C111 C110 116.8(6) . . ?
C107 C112 C111 125.1(5) . . ?
C208 C207 C212 121.9(7) . . ?
C208 C207 C213 120.5(8) . . ?
C212 C207 C213 117.5(9) . . ?
C207 C208 C209 118.8(7) . . ?
C208 C209 C210 118.8(8) . . ?
C211 C210 C209 122.6(9) . . ?
C210 C211 C212 117.7(11) . . ?
C211 C212 C207 120.2(10) . . ?
C115 C114 C119 123.0(10) . . ?
C115 C114 C120 116.7(9) . . ?
C119 C114 C120 120.4(10) . . ?
C114 C115 C116 121.8(10) . . ?
C115 C116 C117 117.3(9) . . ?
C118 C117 C116 120.4(9) . . ?
C117 C118 C119 121.8(9) . . ?
C114 C119 C118 115.6(10) . . ?
C219 C214 C215 120.7(15) . . ?
C219 C214 C220 116.9(16) . . ?
C215 C214 C220 122.4(16) . . ?
C216 C215 C214 120.8(16) . . ?
C215 C216 C217 119.3(16) . . ?
C216 C217 C218 119.7(16) . . ?
C219 C218 C217 121.4(17) . . ?
C218 C219 C214 117.7(16) . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.044

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_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_Comp7
_database_code_depnum_ccdc_archive 'CCDC 1423193'
_audit_update_record             
;
2015-10-25 deposited with the CCDC.
2015-11-12 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         'C39 H66 Al Ga N2 O5 Si'
_chemical_formula_sum            'C39 H66 Al Ga N2 O5 Si'
_chemical_formula_weight         767.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ga Ga 0.2307 1.6083 '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                   10.899(2)
_cell_length_b                   12.289(3)
_cell_length_c                   19.083(3)
_cell_angle_alpha                71.71(3)
_cell_angle_beta                 88.35(3)
_cell_angle_gamma                63.76(2)
_cell_volume                     2158.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6368
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8053
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_process_details   'Sadabs, Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            23551
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7883
_reflns_number_gt                5956
_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       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7883
_refine_ls_number_parameters     463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Ga1 Ga 0.14163(3) 0.78428(3) 0.12886(2) 0.02898(12) Uani 1 1 d . . . . .
Si1 Si 0.13400(8) 0.71596(8) 0.29686(4) 0.0237(2) Uani 1 1 d . . . . .
Al1 Al -0.15758(8) 0.84422(8) 0.20862(5) 0.0212(2) Uani 1 1 d . . . . .
O1 O -0.03092(19) 0.76839(18) 0.28153(10) 0.0249(5) Uani 1 1 d . . . . .
N1 N -0.2577(2) 0.7583(2) 0.19485(13) 0.0240(5) Uani 1 1 d . . . . .
C1 C -0.5541(3) 1.1390(3) 0.20975(19) 0.0394(8) Uani 1 1 d . . . . .
H1A H -0.5470 1.1374 0.2612 0.059 Uiso 1 1 calc R U . . .
H1B H -0.6437 1.1453 0.1963 0.059 Uiso 1 1 calc R U . . .
H1C H -0.5456 1.2136 0.1763 0.059 Uiso 1 1 calc R U . . .
N2 N -0.3084(2) 0.9881(2) 0.21972(12) 0.0227(5) Uani 1 1 d . . . . .
O2 O 0.1904(2) 0.77264(19) 0.22287(11) 0.0276(5) Uani 1 1 d . . . . .
C2 C -0.4407(3) 1.0176(3) 0.20284(16) 0.0267(7) Uani 1 1 d . . . . .
O3 O 0.19498(19) 0.56009(18) 0.32561(11) 0.0307(5) Uani 1 1 d . . . . .
C3 C -0.4792(3) 0.9383(3) 0.18127(17) 0.0309(7) Uani 1 1 d . . . . .
H3A H -0.5741 0.9732 0.1640 0.037 Uiso 1 1 calc R U . . .
O4 O 0.1726(2) 0.7524(2) 0.36509(11) 0.0325(5) Uani 1 1 d . . . . .
C4 C -0.3943(3) 0.8120(3) 0.18189(16) 0.0265(7) Uani 1 1 d . . . . .
O5 O -0.0710(2) 0.87114(19) 0.12976(11) 0.0276(5) Uani 1 1 d D . . . .
H5 H -0.113(3) 0.920(3) 0.0891(10) 0.033 Uiso 1 1 d D U . . .
C5 C -0.4676(3) 0.7402(3) 0.16842(19) 0.0378(8) Uani 1 1 d . . . . .
H5A H -0.4047 0.6476 0.1859 0.057 Uiso 1 1 calc R U . . .
H5B H -0.4978 0.7692 0.1150 0.057 Uiso 1 1 calc R U . . .
H5C H -0.5480 0.7568 0.1955 0.057 Uiso 1 1 calc R U . . .
C6 C -0.1754(3) 0.6278(3) 0.19491(17) 0.0276(7) Uani 1 1 d . . . . .
C7 C -0.1558(3) 0.6043(3) 0.12705(19) 0.0352(8) Uani 1 1 d . . . . .
C8 C -0.0659(4) 0.4796(4) 0.1299(2) 0.0483(10) Uani 1 1 d . . . . .
H8A H -0.0499 0.4605 0.0850 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0004(4) 0.3832(4) 0.1967(3) 0.0538(11) Uani 1 1 d . . . . .
H9A H 0.0630 0.2993 0.1970 0.065 Uiso 1 1 calc R U . . .
C10 C -0.0230(3) 0.4069(3) 0.2628(2) 0.0429(9) Uani 1 1 d . . . . .
H10A H 0.0230 0.3390 0.3083 0.051 Uiso 1 1 calc R U . . .
C11 C -0.1132(3) 0.5295(3) 0.26400(18) 0.0309(7) Uani 1 1 d . . . . .
C12 C -0.1461(3) 0.5544(3) 0.33708(17) 0.0323(7) Uani 1 1 d . . . . .
H12A H -0.1516 0.6404 0.3310 0.039 Uiso 1 1 calc R U . . .
C13 C -0.0388(4) 0.4557(4) 0.4043(2) 0.0566(11) Uani 1 1 d . . . . .
H13A H 0.0519 0.4505 0.3941 0.085 Uiso 1 1 calc R U . . .
H13B H -0.0351 0.3711 0.4137 0.085 Uiso 1 1 calc R U . . .
H13C H -0.0644 0.4822 0.4481 0.085 Uiso 1 1 calc R U . . .
C14 C -0.2865(3) 0.5616(4) 0.3545(2) 0.0490(10) Uani 1 1 d . . . . .
H14A H -0.3580 0.6309 0.3142 0.074 Uiso 1 1 calc R U . . .
H14B H -0.3063 0.5791 0.4014 0.074 Uiso 1 1 calc R U . . .
H14C H -0.2854 0.4794 0.3592 0.074 Uiso 1 1 calc R U . . .
C15 C -0.2284(4) 0.7060(3) 0.05190(18) 0.0429(9) Uani 1 1 d . . . . .
H15A H -0.2925 0.7874 0.0608 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1280(4) 0.7341(4) 0.0011(2) 0.0572(11) Uani 1 1 d . . . . .
H16A H -0.0761 0.7634 0.0252 0.086 Uiso 1 1 calc R U . . .
H16B H -0.1794 0.8014 -0.0461 0.086 Uiso 1 1 calc R U . . .
H16C H -0.0638 0.6556 -0.0085 0.086 Uiso 1 1 calc R U . . .
C17 C -0.3148(5) 0.6670(4) 0.0121(2) 0.0629(12) Uani 1 1 d . . . . .
H17A H -0.3795 0.6488 0.0447 0.094 Uiso 1 1 calc R U . . .
H17B H -0.2536 0.5899 0.0003 0.094 Uiso 1 1 calc R U . . .
H17C H -0.3664 0.7376 -0.0340 0.094 Uiso 1 1 calc R U . . .
C18 C -0.2822(3) 1.0637(3) 0.25699(16) 0.0240(6) Uani 1 1 d . . . . .
C19 C -0.2657(3) 1.1711(3) 0.21528(17) 0.0296(7) Uani 1 1 d . . . . .
C20 C -0.2392(3) 1.2399(3) 0.25353(19) 0.0358(8) Uani 1 1 d . . . . .
H20A H -0.2278 1.3134 0.2262 0.043 Uiso 1 1 calc R U . . .
C21 C -0.2293(3) 1.2041(3) 0.32982(19) 0.0388(8) Uani 1 1 d . . . . .
H21A H -0.2110 1.2521 0.3549 0.047 Uiso 1 1 calc R U . . .
C22 C -0.2462(3) 1.0979(3) 0.36959(18) 0.0371(8) Uani 1 1 d . . . . .
H22A H -0.2396 1.0735 0.4223 0.044 Uiso 1 1 calc R U . . .
C23 C -0.2729(3) 1.0253(3) 0.33464(16) 0.0296(7) Uani 1 1 d . . . . .
C24 C -0.2922(3) 0.9100(3) 0.38156(17) 0.0351(8) Uani 1 1 d . . . . .
H24A H -0.3062 0.8681 0.3474 0.042 Uiso 1 1 calc R U . . .
C25 C -0.1657(4) 0.8094(3) 0.43884(18) 0.0479(10) Uani 1 1 d . . . . .
H25A H -0.0836 0.7831 0.4133 0.072 Uiso 1 1 calc R U . . .
H25B H -0.1799 0.7341 0.4650 0.072 Uiso 1 1 calc R U . . .
H25C H -0.1530 0.8467 0.4748 0.072 Uiso 1 1 calc R U . . .
C26 C -0.4195(4) 0.9506(3) 0.4219(2) 0.0463(9) Uani 1 1 d . . . . .
H26A H -0.5012 1.0124 0.3854 0.069 Uiso 1 1 calc R U . . .
H26B H -0.4076 0.9907 0.4565 0.069 Uiso 1 1 calc R U . . .
H26C H -0.4313 0.8746 0.4497 0.069 Uiso 1 1 calc R U . . .
C27 C -0.2724(4) 1.2134(3) 0.13112(18) 0.0382(8) Uani 1 1 d . . . . .
H27A H -0.2996 1.1576 0.1135 0.046 Uiso 1 1 calc R U . . .
C28 C -0.1291(4) 1.1923(4) 0.1087(2) 0.0532(10) Uani 1 1 d . . . . .
H28A H -0.0620 1.1021 0.1331 0.080 Uiso 1 1 calc R U . . .
H28B H -0.1013 1.2481 0.1240 0.080 Uiso 1 1 calc R U . . .
H28C H -0.1326 1.2135 0.0545 0.080 Uiso 1 1 calc R U . . .
C29 C -0.3802(4) 1.3539(4) 0.0933(2) 0.0655(12) Uani 1 1 d . . . . .
H29A H -0.4705 1.3654 0.1087 0.098 Uiso 1 1 calc R U . . .
H29B H -0.3855 1.3750 0.0391 0.098 Uiso 1 1 calc R U . . .
H29C H -0.3534 1.4109 0.1078 0.098 Uiso 1 1 calc R U . . .
C30 C 0.3341(3) 0.4584(3) 0.3540(2) 0.0394(8) Uani 1 1 d . . . . .
C31 C 0.3574(4) 0.4337(4) 0.4365(2) 0.0685(13) Uani 1 1 d . . . . .
H31A H 0.2859 0.4139 0.4611 0.103 Uiso 1 1 calc R U . . .
H31B H 0.3530 0.5105 0.4441 0.103 Uiso 1 1 calc R U . . .
H31C H 0.4483 0.3607 0.4578 0.103 Uiso 1 1 calc R U . . .
C32 C 0.3389(4) 0.3416(3) 0.3408(3) 0.0594(12) Uani 1 1 d . . . . .
H32A H 0.3170 0.3613 0.2874 0.089 Uiso 1 1 calc R U . . .
H32B H 0.2714 0.3185 0.3679 0.089 Uiso 1 1 calc R U . . .
H32C H 0.4316 0.2693 0.3584 0.089 Uiso 1 1 calc R U . . .
C33 C 0.4379(4) 0.4951(4) 0.3128(3) 0.0602(12) Uani 1 1 d . . . . .
H33A H 0.4192 0.5110 0.2596 0.090 Uiso 1 1 calc R U . . .
H33B H 0.5311 0.4248 0.3322 0.090 Uiso 1 1 calc R U . . .
H33C H 0.4307 0.5733 0.3197 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2018(3) 0.8553(3) 0.36673(19) 0.0379(8) Uani 1 1 d . . . . .
C35 C 0.3536(4) 0.8147(4) 0.3571(2) 0.0569(11) Uani 1 1 d . . . . .
H35A H 0.4112 0.7354 0.3979 0.085 Uiso 1 1 calc R U . . .
H35B H 0.3764 0.8831 0.3579 0.085 Uiso 1 1 calc R U . . .
H35C H 0.3706 0.7997 0.3095 0.085 Uiso 1 1 calc R U . . .
C36 C 0.1113(4) 0.9801(3) 0.3060(2) 0.0574(11) Uani 1 1 d . . . . .
H36A H 0.0142 1.0011 0.3103 0.086 Uiso 1 1 calc R U . . .
H36B H 0.1326 0.9708 0.2573 0.086 Uiso 1 1 calc R U . . .
H36C H 0.1285 1.0493 0.3110 0.086 Uiso 1 1 calc R U . . .
C37 C 0.1759(5) 0.8667(5) 0.4432(2) 0.0729(13) Uani 1 1 d . . . . .
H37A H 0.0783 0.8922 0.4487 0.109 Uiso 1 1 calc R U . . .
H37B H 0.1997 0.9319 0.4489 0.109 Uiso 1 1 calc R U . . .
H37C H 0.2329 0.7835 0.4814 0.109 Uiso 1 1 calc R U . . .
C38 C 0.1923(4) 0.6134(3) 0.1222(2) 0.0470(9) Uani 1 1 d . . . . .
H38A H 0.2924 0.5600 0.1350 0.070 Uiso 1 1 calc R U . . .
H38B H 0.1648 0.6227 0.0714 0.070 Uiso 1 1 calc R U . . .
H38C H 0.1451 0.5722 0.1570 0.070 Uiso 1 1 calc R U . . .
C39 C 0.1761(3) 0.9162(3) 0.05420(18) 0.0398(8) Uani 1 1 d . . . . .
H39A H 0.2206 0.8830 0.0149 0.060 Uiso 1 1 calc R U . . .
H39B H 0.2366 0.9379 0.0779 0.060 Uiso 1 1 calc R U . . .
H39C H 0.0884 0.9935 0.0325 0.060 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
Ga1 O2 1.830(2) . ?
Ga1 C39 1.964(3) . ?
Ga1 C38 1.967(3) . ?
Ga1 O5 2.081(2) . ?
Si1 O2 1.603(2) . ?
Si1 O1 1.618(2) . ?
Si1 O4 1.624(2) . ?
Si1 O3 1.627(2) . ?
Al1 O1 1.694(2) . ?
Al1 O5 1.774(2) . ?
Al1 N2 1.876(2) . ?
Al1 N1 1.893(2) . ?
N1 C4 1.328(4) . ?
N1 C6 1.451(4) . ?
C1 C2 1.502(4) . ?
N2 C2 1.344(4) . ?
N2 C18 1.452(3) . ?
C2 C3 1.385(4) . ?
O3 C30 1.450(4) . ?
C3 C4 1.408(4) . ?
O4 C34 1.443(4) . ?
C4 C5 1.504(4) . ?
O5 H5 0.810(14) . ?
C6 C7 1.404(4) . ?
C6 C11 1.409(4) . ?
C7 C8 1.391(5) . ?
C7 C15 1.520(5) . ?
C8 C9 1.377(5) . ?
C9 C10 1.374(5) . ?
C10 C11 1.396(4) . ?
C11 C12 1.519(4) . ?
C12 C14 1.527(4) . ?
C12 C13 1.529(4) . ?
C15 C16 1.523(5) . ?
C15 C17 1.536(5) . ?
C18 C19 1.397(4) . ?
C18 C23 1.399(4) . ?
C19 C20 1.395(4) . ?
C19 C27 1.518(4) . ?
C20 C21 1.375(5) . ?
C21 C22 1.377(5) . ?
C22 C23 1.393(4) . ?
C23 C24 1.520(4) . ?
C24 C26 1.527(4) . ?
C24 C25 1.535(4) . ?
C27 C29 1.535(5) . ?
C27 C28 1.538(5) . ?
C30 C33 1.510(5) . ?
C30 C32 1.511(5) . ?
C30 C31 1.514(5) . ?
C34 C36 1.510(5) . ?
C34 C37 1.516(5) . ?
C34 C35 1.526(5) . ?

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
O2 Ga1 C39 110.46(12) . . ?
O2 Ga1 C38 111.37(13) . . ?
C39 Ga1 C38 123.26(15) . . ?
O2 Ga1 O5 97.17(9) . . ?
C39 Ga1 O5 104.48(12) . . ?
C38 Ga1 O5 106.42(13) . . ?
O2 Si1 O1 110.38(11) . . ?
O2 Si1 O4 110.81(11) . . ?
O1 Si1 O4 110.81(11) . . ?
O2 Si1 O3 114.10(11) . . ?
O1 Si1 O3 103.73(11) . . ?
O4 Si1 O3 106.77(12) . . ?
O1 Al1 O5 103.93(10) . . ?
O1 Al1 N2 112.44(11) . . ?
O5 Al1 N2 117.25(11) . . ?
O1 Al1 N1 118.33(11) . . ?
O5 Al1 N1 108.64(10) . . ?
N2 Al1 N1 96.87(11) . . ?
Si1 O1 Al1 139.09(13) . . ?
C4 N1 C6 119.8(2) . . ?
C4 N1 Al1 124.3(2) . . ?
C6 N1 Al1 115.78(18) . . ?
C2 N2 C18 117.3(2) . . ?
C2 N2 Al1 123.8(2) . . ?
C18 N2 Al1 118.44(18) . . ?
Si1 O2 Ga1 125.79(12) . . ?
N2 C2 C3 122.9(3) . . ?
N2 C2 C1 119.7(3) . . ?
C3 C2 C1 117.3(3) . . ?
C30 O3 Si1 130.80(19) . . ?
C2 C3 C4 127.8(3) . . ?
C34 O4 Si1 132.1(2) . . ?
N1 C4 C3 122.2(3) . . ?
N1 C4 C5 121.7(3) . . ?
C3 C4 C5 116.1(3) . . ?
H5 O5 Al1 122(2) . . ?
H5 O5 Ga1 113(2) . . ?
Al1 O5 Ga1 125.72(11) . . ?
C7 C6 C11 122.5(3) . . ?
C7 C6 N1 119.6(3) . . ?
C11 C6 N1 117.9(3) . . ?
C8 C7 C6 117.2(3) . . ?
C8 C7 C15 118.9(3) . . ?
C6 C7 C15 123.9(3) . . ?
C9 C8 C7 121.3(3) . . ?
C10 C9 C8 120.8(3) . . ?
C9 C10 C11 120.9(3) . . ?
C10 C11 C6 117.3(3) . . ?
C10 C11 C12 121.1(3) . . ?
C6 C11 C12 121.6(3) . . ?
C11 C12 C14 110.8(3) . . ?
C11 C12 C13 114.8(3) . . ?
C14 C12 C13 108.5(3) . . ?
C7 C15 C16 112.4(3) . . ?
C7 C15 C17 111.5(3) . . ?
C16 C15 C17 109.2(3) . . ?
C19 C18 C23 121.6(3) . . ?
C19 C18 N2 119.9(3) . . ?
C23 C18 N2 118.5(3) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C27 119.4(3) . . ?
C18 C19 C27 122.7(3) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C21 C22 119.3(3) . . ?
C21 C22 C23 121.8(3) . . ?
C22 C23 C18 117.8(3) . . ?
C22 C23 C24 119.3(3) . . ?
C18 C23 C24 122.9(3) . . ?
C23 C24 C26 111.6(3) . . ?
C23 C24 C25 112.4(3) . . ?
C26 C24 C25 109.1(3) . . ?
C19 C27 C29 112.3(3) . . ?
C19 C27 C28 109.9(3) . . ?
C29 C27 C28 110.8(3) . . ?
O3 C30 C33 110.6(3) . . ?
O3 C30 C32 105.6(3) . . ?
C33 C30 C32 110.2(3) . . ?
O3 C30 C31 108.0(3) . . ?
C33 C30 C31 111.7(3) . . ?
C32 C30 C31 110.5(3) . . ?
O4 C34 C36 111.5(3) . . ?
O4 C34 C37 105.6(3) . . ?
C36 C34 C37 111.3(3) . . ?
O4 C34 C35 107.6(3) . . ?
C36 C34 C35 110.3(3) . . ?
C37 C34 C35 110.4(3) . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.068

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_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_Comp8
_database_code_depnum_ccdc_archive 'CCDC 1423194'
_audit_update_record             
;
2015-10-25 deposited with the CCDC.
2015-11-12 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         'C41 H71 Al Ga2 N2 O5 Si, 0.5(C7 H8)'
_chemical_formula_sum            'C44.50 H75 Al Ga2 N2 O5 Si'
_chemical_formula_weight         912.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.2360(10)
_cell_length_b                   22.588(2)
_cell_length_c                   22.603(2)
_cell_angle_alpha                60.5450(10)
_cell_angle_beta                 83.8700(10)
_cell_angle_gamma                77.3160(10)
_cell_volume                     4873.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.72

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    1.190
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2143
_exptl_absorpt_correction_T_max  0.4288
_exptl_absorpt_process_details   'TWINABS 2012/1, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            17634
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.035
_diffrn_reflns_theta_max         25.251
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17634
_reflns_number_gt                13982
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0927P)²+4.3718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17634
_refine_ls_number_parameters     1536
_refine_ls_number_restraints     3017
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1748
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.037
_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
Ga1 Ga 0.04801(5) 0.37400(3) 0.26070(3) 0.03089(17) Uani 0.7808(10) 1 d D U P A
1
C38 C -0.0321(5) 0.3567(3) 0.1980(4) 0.0412(14) Uani 0.7808(10) 1 d D U P A 1
H38A H -0.0471 0.3991 0.1542 0.062 Uiso 0.7808(10) 1 calc R U P A 1
H38B H -0.1098 0.3425 0.2176 0.062 Uiso 0.7808(10) 1 calc R U P A 1
H38C H 0.0212 0.3197 0.1914 0.062 Uiso 0.7808(10) 1 calc R U P A 1
C39 C 0.0419(5) 0.3029(3) 0.3576(3) 0.0485(15) Uani 0.7808(10) 1 d D U P A 1
H39A H -0.0434 0.3018 0.3720 0.073 Uiso 0.7808(10) 1 calc R U P A 1
H39B H 0.0835 0.3144 0.3854 0.073 Uiso 0.7808(10) 1 calc R U P A 1
H39C H 0.0825 0.2574 0.3631 0.073 Uiso 0.7808(10) 1 calc R U P A 1
Ga2 Ga 0.35195(5) 0.27640(3) 0.29893(3) 0.03305(17) Uani 0.7808(10) 1 d D U P A
1
C40 C 0.3944(6) 0.2107(3) 0.2642(3) 0.0483(15) Uani 0.7808(10) 1 d D U P A 1
H40A H 0.4093 0.2356 0.2152 0.072 Uiso 0.7808(10) 1 calc R U P A 1
H40B H 0.3270 0.1863 0.2728 0.072 Uiso 0.7808(10) 1 calc R U P A 1
H40C H 0.4681 0.1771 0.2871 0.072 Uiso 0.7808(10) 1 calc R U P A 1
C41 C 0.3538(6) 0.2525(3) 0.3939(3) 0.0473(15) Uani 0.7808(10) 1 d D U P A 1
H41A H 0.3147 0.2125 0.4213 0.071 Uiso 0.7808(10) 1 calc R U P A 1
H41B H 0.3094 0.2920 0.3995 0.071 Uiso 0.7808(10) 1 calc R U P A 1
H41C H 0.4384 0.2411 0.4091 0.071 Uiso 0.7808(10) 1 calc R U P A 1
Si1 Si 0.31216(11) 0.41659(8) 0.20454(9) 0.0242(3) Uani 0.7808(10) 1 d D U P A
1
O1 O 0.2760(3) 0.4780(2) 0.2232(2) 0.0238(11) Uani 0.7808(10) 1 d D U P A 1
O2 O 0.2305(3) 0.35590(17) 0.24272(19) 0.0289(7) Uani 0.7808(10) 1 d D U P A 1
O3 O 0.3301(3) 0.44618(18) 0.12403(17) 0.0302(7) Uani 0.7808(10) 1 d D U P A 1
C30 C 0.2775(4) 0.4395(3) 0.0715(3) 0.0314(11) Uani 0.7808(10) 1 d D U P A 1
C31 C 0.1433(4) 0.4719(3) 0.0649(3) 0.0419(13) Uani 0.7808(10) 1 d D U P A 1
H31A H 0.1338 0.5210 0.0514 0.063 Uiso 0.7808(10) 1 calc R U P A 1
H31B H 0.1029 0.4482 0.1086 0.063 Uiso 0.7808(10) 1 calc R U P A 1
H31C H 0.1063 0.4673 0.0303 0.063 Uiso 0.7808(10) 1 calc R U P A 1
C32 C 0.2998(5) 0.3640(3) 0.0900(3) 0.0433(13) Uani 0.7808(10) 1 d D U P A 1
H32A H 0.2543 0.3389 0.1314 0.065 Uiso 0.7808(10) 1 calc R U P A 1
H32B H 0.3872 0.3444 0.0980 0.065 Uiso 0.7808(10) 1 calc R U P A 1
H32C H 0.2725 0.3598 0.0528 0.065 Uiso 0.7808(10) 1 calc R U P A 1
C33 C 0.3444(6) 0.4811(3) 0.0060(3) 0.0441(14) Uani 0.7808(10) 1 d D U P A 1
H33A H 0.4324 0.4631 0.0125 0.066 Uiso 0.7808(10) 1 calc R U P A 1
H33B H 0.3272 0.5299 -0.0052 0.066 Uiso 0.7808(10) 1 calc R U P A 1
H33C H 0.3164 0.4770 -0.0312 0.066 Uiso 0.7808(10) 1 calc R U P A 1
O4 O 0.4415(3) 0.36021(17) 0.24294(18) 0.0271(7) Uani 0.7808(10) 1 d D U P A 1
C34 C 0.5724(4) 0.3616(3) 0.2270(3) 0.0289(12) Uani 0.7808(10) 1 d D U P A 1
C35 C 0.6392(5) 0.3057(3) 0.2917(3) 0.0377(13) Uani 0.7808(10) 1 d D U P A 1
H35A H 0.6183 0.2611 0.3043 0.056 Uiso 0.7808(10) 1 calc R U P A 1
H35B H 0.6151 0.3173 0.3283 0.056 Uiso 0.7808(10) 1 calc R U P A 1
H35C H 0.7274 0.3028 0.2843 0.056 Uiso 0.7808(10) 1 calc R U P A 1
C36 C 0.5943(6) 0.4325(3) 0.2082(4) 0.0405(16) Uani 0.7808(10) 1 d D U P A 1
H36A H 0.5625 0.4440 0.2441 0.061 Uiso 0.7808(10) 1 calc R U P A 1
H36B H 0.5526 0.4671 0.1653 0.061 Uiso 0.7808(10) 1 calc R U P A 1
H36C H 0.6820 0.4324 0.2029 0.061 Uiso 0.7808(10) 1 calc R U P A 1
C37 C 0.6065(4) 0.3466(3) 0.1682(3) 0.0356(12) Uani 0.7808(10) 1 d D U P A 1
H37A H 0.5567 0.3815 0.1285 0.053 Uiso 0.7808(10) 1 calc R U P A 1
H37B H 0.5920 0.3005 0.1811 0.053 Uiso 0.7808(10) 1 calc R U P A 1
H37C H 0.6930 0.3479 0.1572 0.053 Uiso 0.7808(10) 1 calc R U P A 1
Ga1A Ga 0.04756(17) 0.41990(10) 0.18745(10) 0.0311(6) Uani 0.2192(10) 1 d D U P
A 2
C38A C -0.0263(17) 0.3353(9) 0.2405(11) 0.039(4) Uani 0.2192(10) 1 d D U P A 2
H38D H -0.0176 0.3099 0.2149 0.058 Uiso 0.2192(10) 1 calc R U P A 2
H38E H 0.0155 0.3055 0.2843 0.058 Uiso 0.2192(10) 1 calc R U P A 2
H38F H -0.1131 0.3491 0.2482 0.058 Uiso 0.2192(10) 1 calc R U P A 2
C39A C 0.0319(18) 0.4648(11) 0.0876(7) 0.044(4) Uani 0.2192(10) 1 d D U P A 2
H39D H 0.0447 0.4292 0.0736 0.067 Uiso 0.2192(10) 1 calc R U P A 2
H39E H -0.0498 0.4933 0.0739 0.067 Uiso 0.2192(10) 1 calc R U P A 2
H39F H 0.0931 0.4941 0.0660 0.067 Uiso 0.2192(10) 1 calc R U P A 2
Ga2A Ga 0.3458(2) 0.38145(12) 0.12922(11) 0.0382(6) Uani 0.2192(10) 1 d D U P A
2
C40A C 0.331(2) 0.4652(10) 0.0417(8) 0.045(4) Uani 0.2192(10) 1 d D U P A 2
H40D H 0.3926 0.4581 0.0105 0.067 Uiso 0.2192(10) 1 calc R U P A 2
H40E H 0.2494 0.4761 0.0230 0.067 Uiso 0.2192(10) 1 calc R U P A 2
H40F H 0.3432 0.5037 0.0474 0.067 Uiso 0.2192(10) 1 calc R U P A 2
C41A C 0.395(2) 0.2869(8) 0.1418(11) 0.052(4) Uani 0.2192(10) 1 d D U P A 2
H41D H 0.4530 0.2871 0.1060 0.078 Uiso 0.2192(10) 1 calc R U P A 2
H41E H 0.4346 0.2562 0.1863 0.078 Uiso 0.2192(10) 1 calc R U P A 2
H41F H 0.3233 0.2704 0.1395 0.078 Uiso 0.2192(10) 1 calc R U P A 2
Si1A Si 0.3171(4) 0.3975(3) 0.2439(3) 0.0243(10) Uani 0.2192(10) 1 d D U P A 2
O1A O 0.2786(10) 0.4698(8) 0.2435(10) 0.025(3) Uani 0.2192(10) 1 d D U P A 2
O2A O 0.2323(8) 0.3843(6) 0.1984(6) 0.0254(18) Uani 0.2192(10) 1 d D U P A 2
O3A O 0.3443(10) 0.3333(5) 0.3193(5) 0.036(2) Uani 0.2192(10) 1 d D U P A 2
C30A C 0.2951(13) 0.2708(7) 0.3645(8) 0.040(3) Uani 0.2192(10) 1 d D U P A 2
C31A C 0.1647(13) 0.2959(10) 0.3800(10) 0.049(4) Uani 0.2192(10) 1 d D U P A 2
H31D H 0.1271 0.2559 0.4103 0.074 Uiso 0.2192(10) 1 calc R U P A 2
H31E H 0.1649 0.3239 0.4020 0.074 Uiso 0.2192(10) 1 calc R U P A 2
H31F H 0.1180 0.3240 0.3375 0.074 Uiso 0.2192(10) 1 calc R U P A 2
C32A C 0.3721(19) 0.2335(11) 0.4288(9) 0.049(5) Uani 0.2192(10) 1 d D U P A 2
H32D H 0.3432 0.1909 0.4612 0.074 Uiso 0.2192(10) 1 calc R U P A 2
H32E H 0.4576 0.2218 0.4175 0.074 Uiso 0.2192(10) 1 calc R U P A 2
H32F H 0.3652 0.2637 0.4491 0.074 Uiso 0.2192(10) 1 calc R U P A 2
C33A C 0.3062(18) 0.2262(9) 0.3310(10) 0.047(4) Uani 0.2192(10) 1 d D U P A 2
H33D H 0.2733 0.1844 0.3613 0.071 Uiso 0.2192(10) 1 calc R U P A 2
H33E H 0.2603 0.2522 0.2883 0.071 Uiso 0.2192(10) 1 calc R U P A 2
H33F H 0.3923 0.2129 0.3217 0.071 Uiso 0.2192(10) 1 calc R U P A 2
O4A O 0.4415(8) 0.3918(6) 0.1973(6) 0.0283(18) Uani 0.2192(10) 1 d D U P A 2
C34A C 0.5740(13) 0.3777(9) 0.2094(8) 0.035(3) Uani 0.2192(10) 1 d D U P A 2
C35A C 0.6117(19) 0.3032(9) 0.2627(11) 0.049(4) Uani 0.2192(10) 1 d D U P A 2
H35D H 0.6995 0.2930 0.2713 0.073 Uiso 0.2192(10) 1 calc R U P A 2
H35E H 0.5668 0.2950 0.3048 0.073 Uiso 0.2192(10) 1 calc R U P A 2
H35F H 0.5935 0.2729 0.2466 0.073 Uiso 0.2192(10) 1 calc R U P A 2
C36A C 0.598(2) 0.4223(11) 0.2379(11) 0.036(4) Uani 0.2192(10) 1 d D U P A 2
H36D H 0.6859 0.4134 0.2462 0.055 Uiso 0.2192(10) 1 calc R U P A 2
H36E H 0.5708 0.4713 0.2052 0.055 Uiso 0.2192(10) 1 calc R U P A 2
H36F H 0.5537 0.4110 0.2807 0.055 Uiso 0.2192(10) 1 calc R U P A 2
C37A C 0.6343(17) 0.3935(12) 0.1414(9) 0.051(4) Uani 0.2192(10) 1 d D U P A 2
H37D H 0.7230 0.3850 0.1464 0.077 Uiso 0.2192(10) 1 calc R U P A 2
H37E H 0.6139 0.3637 0.1256 0.077 Uiso 0.2192(10) 1 calc R U P A 2
H37F H 0.6051 0.4422 0.1084 0.077 Uiso 0.2192(10) 1 calc R U P A 2
Ga3 Ga 0.98691(4) 0.10291(2) 0.77239(2) 0.02704(14) Uani 0.9138(10) 1 d D U P B
1
C79 C 1.0325(4) 0.0502(3) 0.8697(2) 0.0428(11) Uani 0.9138(10) 1 d D U P B 1
H79A H 0.9796 0.0163 0.8946 0.064 Uiso 0.9138(10) 1 calc R U P B 1
H79B H 1.0227 0.0822 0.8882 0.064 Uiso 0.9138(10) 1 calc R U P B 1
H79C H 1.1177 0.0261 0.8746 0.064 Uiso 0.9138(10) 1 calc R U P B 1
C80 C 1.0745(4) 0.1805(2) 0.7170(3) 0.0358(10) Uani 0.9138(10) 1 d D U P B 1
H80A H 1.0171 0.2211 0.6854 0.054 Uiso 0.9138(10) 1 calc R U P B 1
H80B H 1.1396 0.1666 0.6912 0.054 Uiso 0.9138(10) 1 calc R U P B 1
H80C H 1.1098 0.1920 0.7469 0.054 Uiso 0.9138(10) 1 calc R U P B 1
Ga4 Ga 1.16083(4) -0.05921(3) 0.79438(3) 0.03436(15) Uani 0.9138(10) 1 d D U P
B 1
C81 C 1.1103(5) -0.1152(3) 0.8877(3) 0.0490(13) Uani 0.9138(10) 1 d D U P B 1
H81A H 1.0226 -0.1006 0.8921 0.073 Uiso 0.9138(10) 1 calc R U P B 1
H81B H 1.1550 -0.1091 0.9186 0.073 Uiso 0.9138(10) 1 calc R U P B 1
H81C H 1.1281 -0.1642 0.8992 0.073 Uiso 0.9138(10) 1 calc R U P B 1
C82 C 1.3279(4) -0.0585(3) 0.7591(3) 0.0453(12) Uani 0.9138(10) 1 d D U P B 1
H82A H 1.3605 -0.0235 0.7626 0.068 Uiso 0.9138(10) 1 calc R U P B 1
H82B H 1.3276 -0.0473 0.7113 0.068 Uiso 0.9138(10) 1 calc R U P B 1
H82C H 1.3790 -0.1042 0.7856 0.068 Uiso 0.9138(10) 1 calc R U P B 1
Si2 Si 0.97277(9) 0.01082(6) 0.69962(6) 0.0235(2) Uani 0.9138(10) 1 d D U P B 1
O6 O 0.8321(2) 0.01355(14) 0.71966(15) 0.0261(7) Uani 0.9138(10) 1 d D U P B 1
O7 O 1.0528(2) 0.02987(14) 0.74266(15) 0.0266(6) Uani 0.9138(10) 1 d D U P B 1
O8 O 1.0533(2) -0.07160(14) 0.73199(15) 0.0302(6) Uani 0.9138(10) 1 d D U P B 1
C71 C 1.0667(4) -0.1247(2) 0.7117(2) 0.0370(10) Uani 0.9138(10) 1 d D U P B 1
C72 C 1.1162(5) -0.1928(2) 0.7738(3) 0.0481(14) Uani 0.9138(10) 1 d D U P B 1
H72A H 1.0566 -0.2021 0.8108 0.072 Uiso 0.9138(10) 1 calc R U P B 1
H72B H 1.1928 -0.1897 0.7882 0.072 Uiso 0.9138(10) 1 calc R U P B 1
H72C H 1.1310 -0.2304 0.7624 0.072 Uiso 0.9138(10) 1 calc R U P B 1
C73 C 0.9430(5) -0.1243(3) 0.6894(3) 0.0472(12) Uani 0.9138(10) 1 d D U P B 1
H73A H 0.9137 -0.0792 0.6500 0.071 Uiso 0.9138(10) 1 calc R U P B 1
H73B H 0.8846 -0.1324 0.7268 0.071 Uiso 0.9138(10) 1 calc R U P B 1
H73C H 0.9513 -0.1609 0.6770 0.071 Uiso 0.9138(10) 1 calc R U P B 1
C74 C 1.1574(5) -0.1097(3) 0.6530(3) 0.0481(13) Uani 0.9138(10) 1 d D U P B 1
H74A H 1.2361 -0.1091 0.6674 0.072 Uiso 0.9138(10) 1 calc R U P B 1
H74B H 1.1263 -0.0646 0.6142 0.072 Uiso 0.9138(10) 1 calc R U P B 1
H74C H 1.1678 -0.1459 0.6399 0.072 Uiso 0.9138(10) 1 calc R U P B 1
O9 O 0.9895(2) 0.04900(15) 0.61854(14) 0.0310(6) Uani 0.9138(10) 1 d D U P B 1
C75 C 1.0567(3) 0.1009(2) 0.5691(2) 0.0305(9) Uani 0.9138(10) 1 d D U P B 1
C76 C 0.9984(4) 0.1699(2) 0.5648(2) 0.0406(11) Uani 0.9138(10) 1 d D U P B 1
H76A H 1.0056 0.1673 0.6089 0.061 Uiso 0.9138(10) 1 calc R U P B 1
H76B H 0.9120 0.1809 0.5529 0.061 Uiso 0.9138(10) 1 calc R U P B 1
H76C H 1.0398 0.2060 0.5300 0.061 Uiso 0.9138(10) 1 calc R U P B 1
C77 C 1.0443(4) 0.1022(3) 0.5020(2) 0.0386(11) Uani 0.9138(10) 1 d D U P B 1
H77A H 0.9581 0.1165 0.4888 0.058 Uiso 0.9138(10) 1 calc R U P B 1
H77B H 1.0758 0.0558 0.5073 0.058 Uiso 0.9138(10) 1 calc R U P B 1
H77C H 1.0910 0.1350 0.4668 0.058 Uiso 0.9138(10) 1 calc R U P B 1
C78 C 1.1902(4) 0.0803(3) 0.5908(3) 0.0424(12) Uani 0.9138(10) 1 d D U P B 1
H78A H 1.2242 0.0339 0.5967 0.064 Uiso 0.9138(10) 1 calc R U P B 1
H78B H 1.1957 0.0803 0.6338 0.064 Uiso 0.9138(10) 1 calc R U P B 1
H78C H 1.2365 0.1136 0.5557 0.064 Uiso 0.9138(10) 1 calc R U P B 1
Ga3A Ga 0.9844(4) 0.1328(2) 0.7131(3) 0.0331(13) Uani 0.0862(10) 1 d D U P B 2
C79A C 1.013(3) 0.1941(9) 0.6157(7) 0.040(6) Uani 0.0862(10) 1 d D U P B 2
H79D H 1.1003 0.1932 0.6076 0.060 Uiso 0.0862(10) 1 calc R U P B 2
H79E H 0.9815 0.1780 0.5884 0.060 Uiso 0.0862(10) 1 calc R U P B 2
H79F H 0.9701 0.2416 0.6029 0.060 Uiso 0.0862(10) 1 calc R U P B 2
C80A C 1.0777(10) 0.1415(13) 0.7765(12) 0.037(5) Uani 0.0862(10) 1 d D U P B 2
H80D H 1.1601 0.1476 0.7586 0.056 Uiso 0.0862(10) 1 calc R U P B 2
H80E H 1.0366 0.1818 0.7816 0.056 Uiso 0.0862(10) 1 calc R U P B 2
H80F H 1.0829 0.0995 0.8208 0.056 Uiso 0.0862(10) 1 calc R U P B 2
Ga4A Ga 1.1495(5) 0.0170(3) 0.6543(3) 0.0469(14) Uani 0.0862(10) 1 d D U P B 2
C81A C 1.0867(18) 0.0715(13) 0.5615(5) 0.045(5) Uani 0.0862(10) 1 d D U P B 2
H81D H 1.1413 0.0577 0.5318 0.068 Uiso 0.0862(10) 1 calc R U P B 2
H81E H 1.0051 0.0632 0.5604 0.068 Uiso 0.0862(10) 1 calc R U P B 2
H81F H 1.0821 0.1208 0.5459 0.068 Uiso 0.0862(10) 1 calc R U P B 2
C82A C 1.3202(8) -0.0220(12) 0.6829(10) 0.049(7) Uani 0.0862(10) 1 d D U P B 2
H82D H 1.3246 -0.0469 0.7327 0.074 Uiso 0.0862(10) 1 calc R U P B 2
H82E H 1.3550 -0.0542 0.6655 0.074 Uiso 0.0862(10) 1 calc R U P B 2
H82F H 1.3664 0.0154 0.6650 0.074 Uiso 0.0862(10) 1 calc R U P B 2
Si2A Si 0.9727(8) -0.0255(4) 0.7547(4) 0.0310(18) Uani 0.0862(10) 1 d D U P B 2
O6A O 0.8305(8) 0.0002(6) 0.7406(9) 0.026(4) Uani 0.0862(10) 1 d D U P B 2
O7A O 1.0516(11) 0.0376(5) 0.7212(7) 0.032(2) Uani 0.0862(10) 1 d D U P B 2
O8A O 1.0454(12) -0.0611(5) 0.7067(7) 0.036(2) Uani 0.0862(10) 1 d D U P B 2
C71A C 1.0575(19) -0.1286(8) 0.7110(12) 0.039(3) Uani 0.0862(10) 1 d D U P B 2
C72A C 1.145(4) -0.1787(11) 0.7697(19) 0.039(5) Uani 0.0862(10) 1 d D U P B 2
H72D H 1.1562 -0.2254 0.7750 0.058 Uiso 0.0862(10) 1 calc R U P B 2
H72E H 1.2233 -0.1639 0.7603 0.058 Uiso 0.0862(10) 1 calc R U P B 2
H72F H 1.1103 -0.1792 0.8116 0.058 Uiso 0.0862(10) 1 calc R U P B 2
C73A C 0.932(3) -0.1482(18) 0.723(3) 0.043(5) Uani 0.0862(10) 1 d D U P B 2
H73D H 0.9402 -0.1936 0.7257 0.065 Uiso 0.0862(10) 1 calc R U P B 2
H73E H 0.8980 -0.1501 0.7652 0.065 Uiso 0.0862(10) 1 calc R U P B 2
H73F H 0.8781 -0.1134 0.6849 0.065 Uiso 0.0862(10) 1 calc R U P B 2
C74A C 1.112(4) -0.1254(18) 0.6447(18) 0.042(4) Uani 0.0862(10) 1 d D U P B 2
H74D H 1.1201 -0.1708 0.6475 0.062 Uiso 0.0862(10) 1 calc R U P B 2
H74E H 1.0579 -0.0906 0.6068 0.062 Uiso 0.0862(10) 1 calc R U P B 2
H74F H 1.1923 -0.1128 0.6375 0.062 Uiso 0.0862(10) 1 calc R U P B 2
O9A O 1.0010(15) -0.0815(8) 0.8334(5) 0.037(3) Uani 0.0862(10) 1 d D U P B 2
C75A C 1.0720(19) -0.0872(11) 0.8869(8) 0.039(4) Uani 0.0862(10) 1 d D U P B 2
C76A C 1.013(3) -0.0289(16) 0.9018(17) 0.045(5) Uani 0.0862(10) 1 d D U P B 2
H76D H 1.0594 -0.0314 0.9377 0.067 Uiso 0.0862(10) 1 calc R U P B 2
H76E H 1.0138 0.0157 0.8606 0.067 Uiso 0.0862(10) 1 calc R U P B 2
H76F H 0.9292 -0.0332 0.9168 0.067 Uiso 0.0862(10) 1 calc R U P B 2
C77A C 1.064(3) -0.1574(14) 0.9478(9) 0.042(6) Uani 0.0862(10) 1 d D U P B 2
H77D H 1.1107 -0.1642 0.9857 0.063 Uiso 0.0862(10) 1 calc R U P B 2
H77E H 0.9788 -0.1594 0.9612 0.063 Uiso 0.0862(10) 1 calc R U P B 2
H77F H 1.0986 -0.1939 0.9357 0.063 Uiso 0.0862(10) 1 calc R U P B 2
C78A C 1.2036(18) -0.082(2) 0.8633(17) 0.043(5) Uani 0.0862(10) 1 d D U P B 2
H78D H 1.2511 -0.0858 0.8994 0.065 Uiso 0.0862(10) 1 calc R U P B 2
H78E H 1.2390 -0.1197 0.8531 0.065 Uiso 0.0862(10) 1 calc R U P B 2
H78F H 1.2051 -0.0374 0.8224 0.065 Uiso 0.0862(10) 1 calc R U P B 2
Al1 Al 0.12575(9) 0.51536(6) 0.23541(5) 0.0235(2) Uani 1 1 d D . . . .
Al2 Al 0.73731(9) 0.07562(6) 0.73826(5) 0.0227(2) Uani 1 1 d D . . . .
O5 O 0.0306(2) 0.46662(14) 0.23570(13) 0.0298(6) Uani 1 1 d D . . . .
O10 O 0.8277(2) 0.12128(13) 0.74790(13) 0.0276(6) Uani 1 1 d D . . . .
N1 N 0.0914(3) 0.61177(16) 0.16861(16) 0.0288(7) Uani 1 1 d . . . . .
N2 N 0.1052(2) 0.52894(16) 0.31347(15) 0.0246(7) Uani 1 1 d . . . . .
N3 N 0.6280(3) 0.03949(16) 0.81244(15) 0.0250(7) Uani 1 1 d . . . . .
N4 N 0.6144(2) 0.12723(16) 0.66907(15) 0.0238(7) Uani 1 1 d . . . . .
C2 C 0.0624(4) 0.6633(2) 0.1839(2) 0.0356(10) Uani 1 1 d D . . . .
C3 C 0.0575(4) 0.6530(2) 0.2501(2) 0.0375(10) Uani 1 1 d . . . . .
H3 H 0.0414 0.6938 0.2544 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0730(3) 0.5908(2) 0.3107(2) 0.0282(9) Uani 1 1 d . . . . .
C5 C 0.0471(4) 0.5964(2) 0.3748(2) 0.0388(10) Uani 1 1 d . . . . .
H5A H 0.1052 0.5609 0.4102 0.058 Uiso 1 1 calc R U . . .
H5B H -0.0362 0.5894 0.3901 0.058 Uiso 1 1 calc R U . . .
H5C H 0.0553 0.6424 0.3657 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0879(3) 0.6307(2) 0.09704(19) 0.0300(9) Uani 1 1 d . . . . .
C8 C -0.0219(4) 0.6522(2) 0.0003(2) 0.0403(10) Uani 1 1 d . . . . .
H8 H -0.0949 0.6549 -0.0194 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0807(4) 0.6660(2) -0.0395(2) 0.0396(10) Uani 1 1 d . . . . .
H9 H 0.0790 0.6771 -0.0858 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1858(4) 0.6634(2) -0.0114(2) 0.0397(10) Uani 1 1 d . . . . .
H10 H 0.2560 0.6734 -0.0393 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1927(4) 0.6467(2) 0.0562(2) 0.0329(9) Uani 1 1 d . . . . .
C12 C 0.3103(4) 0.6480(2) 0.0834(2) 0.0370(10) Uani 1 1 d . . . . .
H12 H 0.3008 0.6319 0.1332 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4199(4) 0.6010(3) 0.0723(3) 0.0525(13) Uani 1 1 d . . . . .
H13A H 0.4004 0.5553 0.0884 0.079 Uiso 1 1 calc R U . . .
H13B H 0.4902 0.5963 0.0976 0.079 Uiso 1 1 calc R U . . .
H13C H 0.4395 0.6213 0.0237 0.079 Uiso 1 1 calc R U . . .
C14 C 0.3364(6) 0.7219(3) 0.0478(4) 0.0728(18) Uani 1 1 d . . . . .
H14A H 0.4078 0.7226 0.0687 0.109 Uiso 1 1 calc R U . . .
H14B H 0.2656 0.7535 0.0524 0.109 Uiso 1 1 calc R U . . .
H14C H 0.3525 0.7368 -0.0005 0.109 Uiso 1 1 calc R U . . .
C7 C -0.0214(4) 0.6344(2) 0.0686(2) 0.0348(9) Uani 1 1 d D . . . .
C15 C -0.1406(7) 0.6188(5) 0.1079(5) 0.034(2) Uani 0.69(2) 1 d D U P C 1
H15 H -0.1290 0.6103 0.1549 0.041 Uiso 0.69(2) 1 calc R U P C 1
C16 C -0.1727(9) 0.5536(5) 0.1136(5) 0.038(2) Uani 0.69(2) 1 d D U P C 1
H16A H -0.1088 0.5135 0.1392 0.057 Uiso 0.69(2) 1 calc R U P C 1
H16B H -0.1790 0.5596 0.0680 0.057 Uiso 0.69(2) 1 calc R U P C 1
H16C H -0.2509 0.5462 0.1371 0.057 Uiso 0.69(2) 1 calc R U P C 1
C17 C -0.2455(7) 0.6818(5) 0.0741(5) 0.042(2) Uani 0.69(2) 1 d D U P C 1
H17A H -0.2623 0.6891 0.0290 0.064 Uiso 0.69(2) 1 calc R U P C 1
H17B H -0.2219 0.7231 0.0694 0.064 Uiso 0.69(2) 1 calc R U P C 1
H17C H -0.3189 0.6730 0.1023 0.064 Uiso 0.69(2) 1 calc R U P C 1
C1 C 0.0188(15) 0.7363(4) 0.1260(7) 0.044(3) Uani 0.69(2) 1 d D U P C 1
H1A H 0.0254 0.7704 0.1397 0.066 Uiso 0.69(2) 1 calc R U P C 1
H1B H -0.0665 0.7417 0.1153 0.066 Uiso 0.69(2) 1 calc R U P C 1
H1C H 0.0693 0.7437 0.0857 0.066 Uiso 0.69(2) 1 calc R U P C 1
C15A C -0.1345(16) 0.6299(11) 0.1157(13) 0.045(5) Uani 0.31(2) 1 d D U P C 2
H15A H -0.1059 0.6141 0.1625 0.054 Uiso 0.31(2) 1 calc R U P C 2
C16A C -0.2024(19) 0.5762(13) 0.1187(13) 0.050(5) Uani 0.31(2) 1 d D U P C 2
H16D H -0.1461 0.5316 0.1337 0.074 Uiso 0.31(2) 1 calc R U P C 2
H16E H -0.2704 0.5708 0.1508 0.074 Uiso 0.31(2) 1 calc R U P C 2
H16F H -0.2339 0.5921 0.0734 0.074 Uiso 0.31(2) 1 calc R U P C 2
C17A C -0.2267(19) 0.6994(11) 0.0917(14) 0.056(5) Uani 0.31(2) 1 d D U P C 2
H17D H -0.1857 0.7346 0.0894 0.084 Uiso 0.31(2) 1 calc R U P C 2
H17E H -0.2580 0.7144 0.0467 0.084 Uiso 0.31(2) 1 calc R U P C 2
H17F H -0.2945 0.6932 0.1240 0.084 Uiso 0.31(2) 1 calc R U P C 2
C1A C 0.048(4) 0.7404(8) 0.1327(19) 0.044(3) Uani 0.31(2) 1 d D U P C 2
H1D H -0.0106 0.7672 0.1501 0.066 Uiso 0.31(2) 1 calc R U P C 2
H1E H 0.0184 0.7489 0.0894 0.066 Uiso 0.31(2) 1 calc R U P C 2
H1F H 0.1271 0.7545 0.1257 0.066 Uiso 0.31(2) 1 calc R U P C 2
C18 C 0.1128(3) 0.4676(2) 0.37982(19) 0.0279(8) Uani 1 1 d . . . . .
C19 C 0.0069(4) 0.4415(2) 0.4121(2) 0.0346(9) Uani 1 1 d . . . . .
C20 C 0.0206(4) 0.3815(2) 0.4749(2) 0.0417(11) Uani 1 1 d . . . . .
H20 H -0.0496 0.3628 0.4970 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1326(4) 0.3484(2) 0.5059(2) 0.0458(11) Uani 1 1 d . . . . .
H21 H 0.1393 0.3076 0.5488 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2358(4) 0.3752(2) 0.4741(2) 0.0438(11) Uani 1 1 d . . . . .
H22 H 0.3129 0.3523 0.4956 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2284(3) 0.4350(2) 0.4113(2) 0.0314(9) Uani 1 1 d . . . . .
C24 C 0.3422(3) 0.4655(2) 0.3802(2) 0.0359(10) Uani 1 1 d . . . . .
H24 H 0.3243 0.5004 0.3314 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4526(4) 0.4097(3) 0.3828(3) 0.0550(13) Uani 1 1 d . . . . .
H25A H 0.4723 0.3751 0.4302 0.083 Uiso 1 1 calc R U . . .
H25B H 0.5230 0.4316 0.3610 0.083 Uiso 1 1 calc R U . . .
H25C H 0.4324 0.3871 0.3587 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3749(4) 0.5027(3) 0.4154(3) 0.0489(12) Uani 1 1 d . . . . .
H26A H 0.3903 0.4698 0.4637 0.073 Uiso 1 1 calc R U . . .
H26B H 0.3071 0.5404 0.4106 0.073 Uiso 1 1 calc R U . . .
H26C H 0.4482 0.5217 0.3945 0.073 Uiso 1 1 calc R U . . .
C27 C -0.1205(4) 0.4782(3) 0.3823(2) 0.0437(11) Uani 1 1 d . . . . .
H27 H -0.1131 0.5226 0.3402 0.052 Uiso 1 1 calc R U . . .
C28 C -0.1766(4) 0.4352(3) 0.3628(3) 0.0633(15) Uani 1 1 d . . . . .
H28A H -0.2623 0.4567 0.3502 0.095 Uiso 1 1 calc R U . . .
H28B H -0.1718 0.3884 0.4014 0.095 Uiso 1 1 calc R U . . .
H28C H -0.1322 0.4326 0.3241 0.095 Uiso 1 1 calc R U . . .
C29 C -0.2046(4) 0.4958(3) 0.4324(3) 0.0683(17) Uani 1 1 d . . . . .
H29A H -0.1615 0.5163 0.4510 0.102 Uiso 1 1 calc R U . . .
H29B H -0.2276 0.4534 0.4695 0.102 Uiso 1 1 calc R U . . .
H29C H -0.2782 0.5289 0.4085 0.102 Uiso 1 1 calc R U . . .
C42 C 0.4268(4) 0.0282(3) 0.8695(2) 0.0438(11) Uani 1 1 d . . . . .
H42A H 0.4775 -0.0077 0.9085 0.066 Uiso 1 1 calc R U . . .
H42B H 0.3645 0.0084 0.8618 0.066 Uiso 1 1 calc R U . . .
H42C H 0.3870 0.0660 0.8788 0.066 Uiso 1 1 calc R U . . .
C43 C 0.5058(3) 0.0560(2) 0.80705(19) 0.0296(9) Uani 1 1 d . . . . .
C44 C 0.4443(3) 0.1001(2) 0.74585(19) 0.0292(9) Uani 1 1 d . . . . .
H44 H 0.3578 0.1075 0.7483 0.035 Uiso 1 1 calc DR U . . .
C45 C 0.4935(3) 0.1347(2) 0.68169(19) 0.0269(8) Uani 1 1 d . . . . .
C46 C 0.4040(3) 0.1856(2) 0.6243(2) 0.0364(10) Uani 1 1 d . . . . .
H46A H 0.3259 0.1702 0.6340 0.055 Uiso 1 1 calc R U . . .
H46B H 0.4369 0.1879 0.5815 0.055 Uiso 1 1 calc R U . . .
H46C H 0.3918 0.2317 0.6206 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6819(3) -0.0023(2) 0.87982(19) 0.0297(9) Uani 1 1 d . . . . .
C48 C 0.6967(4) 0.0296(2) 0.9176(2) 0.0338(9) Uani 1 1 d . . . . .
C49 C 0.7547(4) -0.0119(3) 0.9808(2) 0.0438(11) Uani 1 1 d . . . . .
H49 H 0.7660 0.0086 1.0073 0.053 Uiso 1 1 calc R U . . .
C50 C 0.7952(5) -0.0813(3) 1.0051(2) 0.0504(12) Uani 1 1 d . . . . .
H50 H 0.8345 -0.1085 1.0481 0.061 Uiso 1 1 calc R U . . .
C51 C 0.7795(5) -0.1125(3) 0.9679(2) 0.0519(12) Uani 1 1 d . . . . .
H51 H 0.8095 -0.1608 0.9854 0.062 Uiso 1 1 calc R U . . .
C52 C 0.7201(4) -0.0742(2) 0.9043(2) 0.0392(10) Uani 1 1 d D U . . .
C53 C 0.6957(6) -0.1109(3) 0.8678(3) 0.0459(12) Uani 0.9138(10) 1 d D U P B 1
H53 H 0.6689 -0.0749 0.8206 0.055 Uiso 0.9138(10) 1 calc R U P B 1
C54 C 0.8083(5) -0.1604(3) 0.8625(3) 0.0533(16) Uani 0.9138(10) 1 d D U P B 1
H54A H 0.8735 -0.1346 0.8387 0.080 Uiso 0.9138(10) 1 calc R U P B 1
H54B H 0.7874 -0.1816 0.8372 0.080 Uiso 0.9138(10) 1 calc R U P B 1
H54C H 0.8362 -0.1967 0.9081 0.080 Uiso 0.9138(10) 1 calc R U P B 1
C55 C 0.5918(5) -0.1508(3) 0.9020(3) 0.0552(15) Uani 0.9138(10) 1 d D U P B 1
H55A H 0.6144 -0.1856 0.9490 0.083 Uiso 0.9138(10) 1 calc R U P B 1
H55B H 0.5770 -0.1738 0.8771 0.083 Uiso 0.9138(10) 1 calc R U P B 1
H55C H 0.5175 -0.1184 0.9016 0.083 Uiso 0.9138(10) 1 calc R U P B 1
C53A C 0.703(4) -0.111(2) 0.866(3) 0.045(4) Uani 0.0862(10) 1 d D U P B 2
H53A H 0.7184 -0.0804 0.8168 0.055 Uiso 0.0862(10) 1 calc R U P B 2
C54A C 0.788(5) -0.181(2) 0.889(3) 0.051(6) Uani 0.0862(10) 1 d D U P B 2
H54D H 0.8703 -0.1780 0.8971 0.077 Uiso 0.0862(10) 1 calc R U P B 2
H54E H 0.7920 -0.1951 0.8543 0.077 Uiso 0.0862(10) 1 calc R U P B 2
H54F H 0.7574 -0.2159 0.9317 0.077 Uiso 0.0862(10) 1 calc R U P B 2
C55A C 0.571(4) -0.122(3) 0.874(3) 0.049(6) Uani 0.0862(10) 1 d D U P B 2
H55D H 0.5643 -0.1653 0.9157 0.073 Uiso 0.0862(10) 1 calc R U P B 2
H55E H 0.5498 -0.1254 0.8348 0.073 Uiso 0.0862(10) 1 calc R U P B 2
H55F H 0.5160 -0.0833 0.8761 0.073 Uiso 0.0862(10) 1 calc R U P B 2
C56 C 0.6490(4) 0.1063(2) 0.8943(2) 0.0386(10) Uani 1 1 d . . . . .
H56 H 0.6103 0.1271 0.8487 0.046 Uiso 1 1 calc R U . . .
C57 C 0.7485(5) 0.1459(3) 0.8862(3) 0.0563(13) Uani 1 1 d . . . . .
H57A H 0.7950 0.1232 0.9286 0.084 Uiso 1 1 calc R U . . .
H57B H 0.7112 0.1936 0.8756 0.084 Uiso 1 1 calc R U . . .
H57C H 0.8033 0.1466 0.8492 0.084 Uiso 1 1 calc R U . . .
C58 C 0.5502(5) 0.1180(3) 0.9422(3) 0.0612(14) Uani 1 1 d . . . . .
H58A H 0.5870 0.1020 0.9863 0.092 Uiso 1 1 calc R U . . .
H58B H 0.4864 0.0919 0.9486 0.092 Uiso 1 1 calc R U . . .
H58C H 0.5143 0.1675 0.9223 0.092 Uiso 1 1 calc R U . . .
C59 C 0.6505(3) 0.1677(2) 0.59901(18) 0.0270(8) Uani 1 1 d . . . . .
C60 C 0.6613(3) 0.2366(2) 0.5746(2) 0.0332(9) Uani 1 1 d . . . . .
C61 C 0.6938(4) 0.2747(2) 0.5067(2) 0.0426(11) Uani 1 1 d . . . . .
H61 H 0.7021 0.3213 0.4893 0.051 Uiso 1 1 calc R U . . .
C62 C 0.7138(4) 0.2457(3) 0.4651(2) 0.0478(12) Uani 1 1 d . . . . .
H62 H 0.7358 0.2723 0.4190 0.057 Uiso 1 1 calc R U . . .
C63 C 0.7021(4) 0.1773(3) 0.4898(2) 0.0448(12) Uani 1 1 d . . . . .
H63 H 0.7153 0.1582 0.4599 0.054 Uiso 1 1 calc R U . . .
C64 C 0.6713(3) 0.1362(2) 0.5575(2) 0.0345(9) Uani 1 1 d D U . . .
C65 C 0.6581(4) 0.0615(3) 0.5847(3) 0.0393(11) Uani 0.9138(10) 1 d D U P B 1
H65 H 0.6845 0.0347 0.6334 0.047 Uiso 0.9138(10) 1 calc R U P B 1
C66 C 0.7378(5) 0.0268(3) 0.5465(3) 0.0490(14) Uani 0.9138(10) 1 d D U P B 1
H66A H 0.7101 0.0502 0.4992 0.073 Uiso 0.9138(10) 1 calc R U P B 1
H66B H 0.7311 -0.0221 0.5683 0.073 Uiso 0.9138(10) 1 calc R U P B 1
H66C H 0.8230 0.0301 0.5475 0.073 Uiso 0.9138(10) 1 calc R U P B 1
C67 C 0.5241(4) 0.0555(3) 0.5819(3) 0.0526(14) Uani 0.9138(10) 1 d D U P B 1
H67A H 0.4734 0.0714 0.6114 0.079 Uiso 0.9138(10) 1 calc R U P B 1
H67B H 0.5203 0.0070 0.5976 0.079 Uiso 0.9138(10) 1 calc R U P B 1
H67C H 0.4939 0.0842 0.5351 0.079 Uiso 0.9138(10) 1 calc R U P B 1
C65A C 0.637(3) 0.0673(13) 0.577(3) 0.041(4) Uani 0.0862(10) 1 d D U P B 2
H65A H 0.6041 0.0502 0.6239 0.050 Uiso 0.0862(10) 1 calc R U P B 2
C66A C 0.742(4) 0.0087(19) 0.580(3) 0.049(6) Uani 0.0862(10) 1 d D U P B 2
H66D H 0.7091 -0.0328 0.5930 0.073 Uiso 0.0862(10) 1 calc R U P B 2
H66E H 0.7814 0.0235 0.5357 0.073 Uiso 0.0862(10) 1 calc R U P B 2
H66F H 0.8019 -0.0019 0.6142 0.073 Uiso 0.0862(10) 1 calc R U P B 2
C67A C 0.534(4) 0.073(3) 0.533(3) 0.047(6) Uani 0.0862(10) 1 d D U P B 2
H67D H 0.5169 0.0270 0.5485 0.071 Uiso 0.0862(10) 1 calc R U P B 2
H67E H 0.4598 0.1029 0.5381 0.071 Uiso 0.0862(10) 1 calc R U P B 2
H67F H 0.5583 0.0934 0.4854 0.071 Uiso 0.0862(10) 1 calc R U P B 2
C68 C 0.6386(4) 0.2720(2) 0.6183(2) 0.0365(10) Uani 1 1 d . . . . .
H68 H 0.6078 0.2395 0.6634 0.044 Uiso 1 1 calc R U . . .
C69 C 0.7574(4) 0.2883(2) 0.6303(3) 0.0494(12) Uani 1 1 d . . . . .
H69A H 0.8171 0.2451 0.6533 0.074 Uiso 1 1 calc R U . . .
H69B H 0.7400 0.3109 0.6586 0.074 Uiso 1 1 calc R U . . .
H69C H 0.7905 0.3193 0.5865 0.074 Uiso 1 1 calc R U . . .
C70 C 0.5420(4) 0.3396(2) 0.5872(3) 0.0486(12) Uani 1 1 d . . . . .
H70A H 0.5272 0.3590 0.6182 0.073 Uiso 1 1 calc R U . . .
H70B H 0.4659 0.3295 0.5800 0.073 Uiso 1 1 calc R U . . .
H70C H 0.5716 0.3730 0.5436 0.073 Uiso 1 1 calc R U . . .
C83 C 0.6108(7) 0.6895(6) 0.2404(10) 0.0437(19) Uani 0.671(7) 1 d D U P D 1
C84 C 0.4847(6) 0.7050(4) 0.2310(4) 0.0430(15) Uani 0.671(7) 1 d D U P D 1
H84 H 0.4393 0.7483 0.2251 0.052 Uiso 0.671(7) 1 calc R U P D 1
C85 C 0.4251(8) 0.6582(4) 0.2301(6) 0.0485(19) Uani 0.671(7) 1 d D U P D 1
H85 H 0.3388 0.6686 0.2261 0.058 Uiso 0.671(7) 1 calc R U P D 1
C86 C 0.4893(7) 0.5965(4) 0.2350(5) 0.0500(19) Uani 0.671(7) 1 d D U P D 1
H86 H 0.4482 0.5658 0.2315 0.060 Uiso 0.671(7) 1 calc R U P D 1
C87 C 0.6159(7) 0.5796(4) 0.2453(4) 0.0558(18) Uani 0.671(7) 1 d D U P D 1
H87 H 0.6610 0.5364 0.2505 0.067 Uiso 0.671(7) 1 calc R U P D 1
C88 C 0.6746(7) 0.6263(4) 0.2477(4) 0.0506(17) Uani 0.671(7) 1 d D U P D 1
H88 H 0.7604 0.6148 0.2544 0.061 Uiso 0.671(7) 1 calc R U P D 1
C89 C 0.6765(8) 0.7401(5) 0.2407(5) 0.065(2) Uani 0.671(7) 1 d D U P D 1
H89A H 0.6176 0.7816 0.2350 0.098 Uiso 0.671(7) 1 calc R U P D 1
H89B H 0.7196 0.7190 0.2840 0.098 Uiso 0.671(7) 1 calc R U P D 1
H89C H 0.7354 0.7530 0.2033 0.098 Uiso 0.671(7) 1 calc R U P D 1
C83A C 0.6175(14) 0.6841(11) 0.249(2) 0.047(3) Uani 0.329(7) 1 d D U P D 2
C84A C 0.5081(10) 0.7298(7) 0.2408(8) 0.047(3) Uani 0.329(7) 1 d D U P D 2
H84A H 0.5086 0.7731 0.2380 0.057 Uiso 0.329(7) 1 calc R U P D 2
C85A C 0.3980(11) 0.7138(7) 0.2371(7) 0.048(3) Uani 0.329(7) 1 d D U P D 2
H85A H 0.3234 0.7454 0.2320 0.058 Uiso 0.329(7) 1 calc R U P D 2
C86A C 0.3992(14) 0.6503(8) 0.2410(13) 0.049(3) Uani 0.329(7) 1 d D U P D 2
H86A H 0.3245 0.6389 0.2378 0.058 Uiso 0.329(7) 1 calc R U P D 2
C87A C 0.5074(13) 0.6033(9) 0.2495(11) 0.051(3) Uani 0.329(7) 1 d D U P D 2
H87A H 0.5068 0.5597 0.2531 0.062 Uiso 0.329(7) 1 calc R U P D 2
C88A C 0.6167(13) 0.6210(7) 0.2527(9) 0.048(2) Uani 0.329(7) 1 d D U P D 2
H88A H 0.6914 0.5894 0.2579 0.058 Uiso 0.329(7) 1 calc R U P D 2
C89A C 0.7331(14) 0.7025(10) 0.2545(10) 0.064(4) Uani 0.329(7) 1 d D U P D 2
H89D H 0.7158 0.7489 0.2502 0.096 Uiso 0.329(7) 1 calc R U P D 2
H89E H 0.7706 0.6687 0.2988 0.096 Uiso 0.329(7) 1 calc R U P D 2
H89F H 0.7891 0.7020 0.2183 0.096 Uiso 0.329(7) 1 calc R U P D 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
Ga1 O5 1.848(3) . ?
Ga1 C39 1.984(6) . ?
Ga1 C38 1.985(6) . ?
Ga1 O2 2.039(3) . ?
Ga2 O2 1.937(3) . ?
Ga2 C41 1.941(7) . ?
Ga2 C40 1.950(6) . ?
Ga2 O4 2.099(3) . ?
Ga2 Si1 2.7780(17) . ?
Si1 O1 1.598(4) . ?
Si1 O3 1.607(4) . ?
Si1 O2 1.639(3) . ?
Si1 O4 1.690(3) . ?
O1 Al1 1.773(3) . ?
O3 C30 1.466(6) . ?
C30 C32 1.508(7) . ?
C30 C31 1.513(6) . ?
C30 C33 1.530(7) . ?
O4 C34 1.480(5) . ?
C34 C36 1.514(7) . ?
C34 C35 1.516(7) . ?
C34 C37 1.517(7) . ?
Ga1A O5 1.827(3) . ?
Ga1A C39A 1.976(14) . ?
Ga1A C38A 2.002(14) . ?
Ga1A O2A 2.049(9) . ?
Ga2A O2A 1.927(10) . ?
Ga2A C40A 1.942(15) . ?
Ga2A C41A 1.965(14) . ?
Ga2A O4A 2.097(10) . ?
Ga2A Si1A 2.766(6) . ?
Si1A O1A 1.590(12) . ?
Si1A O3A 1.608(10) . ?
Si1A O2A 1.640(10) . ?
Si1A O4A 1.680(10) . ?
O1A Al1 1.774(9) . ?
O3A C30A 1.466(13) . ?
C30A C33A 1.509(13) . ?
C30A C31A 1.520(13) . ?
C30A C32A 1.522(13) . ?
O4A C34A 1.479(13) . ?
C34A C35A 1.504(13) . ?
C34A C37A 1.514(13) . ?
C34A C36A 1.516(14) . ?
Ga3 O10 1.827(2) . ?
Ga3 C79 1.979(5) . ?
Ga3 C80 1.985(4) . ?
Ga3 O7 2.042(3) . ?
Ga4 O7 1.951(3) . ?
Ga4 C81 1.951(5) . ?
Ga4 C82 1.960(5) . ?
Ga4 O8 2.104(3) . ?
Ga4 Si2 2.7787(12) . ?
Si2 O6 1.593(3) . ?
Si2 O9 1.607(3) . ?
Si2 O7 1.646(3) . ?
Si2 O8 1.697(3) . ?
O6 Al2 1.762(3) . ?
O8 C71 1.455(5) . ?
C71 C72 1.521(6) . ?
C71 C73 1.525(6) . ?
C71 C74 1.527(6) . ?
O9 C75 1.454(5) . ?
C75 C76 1.511(6) . ?
C75 C77 1.522(6) . ?
C75 C78 1.528(5) . ?
Ga3A O10 1.868(5) . ?
Ga3A C80A 1.970(10) . ?
Ga3A C79A 1.977(11) . ?
Ga3A O7A 2.040(8) . ?
Ga4A C81A 1.951(10) . ?
Ga4A O7A 1.955(8) . ?
Ga4A C82A 1.958(9) . ?
Ga4A O8A 2.106(8) . ?
Ga4A Si2A 2.783(6) . ?
Si2A O6A 1.585(8) . ?
Si2A O9A 1.612(8) . ?
Si2A O7A 1.657(8) . ?
Si2A O8A 1.693(8) . ?
O6A Al2 1.771(9) . ?
O8A C71A 1.456(9) . ?
C71A C72A 1.521(11) . ?
C71A C73A 1.524(10) . ?
C71A C74A 1.529(10) . ?
O9A C75A 1.458(10) . ?
C75A C76A 1.511(11) . ?
C75A C77A 1.518(11) . ?
C75A C78A 1.527(11) . ?
Al1 O5 1.692(3) . ?
Al1 N2 1.917(3) . ?
Al1 N1 1.922(3) . ?
Al2 O10 1.695(3) . ?
Al2 N3 1.908(3) . ?
Al2 N4 1.917(3) . ?
N1 C2 1.337(5) . ?
N1 C6 1.459(5) . ?
N2 C4 1.335(5) . ?
N2 C18 1.452(5) . ?
N3 C43 1.344(5) . ?
N3 C47 1.452(5) . ?
N4 C45 1.349(4) . ?
N4 C59 1.452(5) . ?
C2 C3 1.392(6) . ?
C2 C1A 1.527(10) . ?
C2 C1 1.528(7) . ?
C3 C4 1.390(6) . ?
C4 C5 1.507(6) . ?
C6 C11 1.413(5) . ?
C6 C7 1.414(6) . ?
C8 C9 1.377(6) . ?
C8 C7 1.390(6) . ?
C9 C10 1.376(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.528(6) . ?
C12 C13 1.526(6) . ?
C12 C14 1.537(7) . ?
C7 C15 1.533(8) . ?
C7 C15A 1.556(16) . ?
C15 C16 1.534(9) . ?
C15 C17 1.543(8) . ?
C15A C16A 1.539(15) . ?
C15A C17A 1.550(14) . ?
C18 C19 1.412(5) . ?
C18 C23 1.415(5) . ?
C19 C20 1.393(6) . ?
C19 C27 1.525(6) . ?
C20 C21 1.376(6) . ?
C21 C22 1.390(6) . ?
C22 C23 1.391(6) . ?
C23 C24 1.524(6) . ?
C24 C26 1.525(6) . ?
C24 C25 1.545(6) . ?
C27 C28 1.511(7) . ?
C27 C29 1.544(6) . ?
C42 C43 1.511(5) . ?
C43 C44 1.390(5) . ?
C44 C45 1.387(5) . ?
C45 C46 1.522(5) . ?
C47 C48 1.401(6) . ?
C47 C52 1.411(6) . ?
C48 C49 1.400(6) . ?
C48 C56 1.523(6) . ?
C49 C50 1.364(7) . ?
C50 C51 1.381(7) . ?
C51 C52 1.410(6) . ?
C52 C53 1.504(7) . ?
C52 C53A 1.50(2) . ?
C53 C54 1.531(7) . ?
C53 C55 1.535(7) . ?
C53A C54A 1.533(18) . ?
C53A C55A 1.534(18) . ?
C56 C57 1.524(6) . ?
C56 C58 1.540(6) . ?
C59 C60 1.401(6) . ?
C59 C64 1.406(6) . ?
C60 C61 1.396(6) . ?
C60 C68 1.521(6) . ?
C61 C62 1.363(7) . ?
C62 C63 1.393(7) . ?
C63 C64 1.398(6) . ?
C64 C65A 1.52(2) . ?
C64 C65 1.523(7) . ?
C65 C66 1.535(7) . ?
C65 C67 1.552(6) . ?
C65A C66A 1.541(18) . ?
C65A C67A 1.547(18) . ?
C68 C70 1.543(6) . ?
C68 C69 1.543(6) . ?
C83 C88 1.387(9) . ?
C83 C84 1.397(9) . ?
C83 C89 1.494(10) . ?
C84 C85 1.378(9) . ?
C85 C86 1.378(9) . ?
C86 C87 1.403(9) . ?
C87 C88 1.387(9) . ?
C83A C88A 1.383(12) . ?
C83A C84A 1.385(13) . ?
C83A C89A 1.487(15) . ?
C84A C85A 1.384(12) . ?
C85A C86A 1.389(13) . ?
C86A C87A 1.387(13) . ?
C87A C88A 1.392(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ga1 C39 121.0(2) . . ?
O5 Ga1 C38 114.2(2) . . ?
C39 Ga1 C38 113.8(3) . . ?
O5 Ga1 O2 97.42(12) . . ?
C39 Ga1 O2 100.4(2) . . ?
C38 Ga1 O2 106.0(2) . . ?
O2 Ga2 C41 115.8(2) . . ?
O2 Ga2 C40 111.8(2) . . ?
C41 Ga2 C40 125.4(3) . . ?
O2 Ga2 O4 72.64(13) . . ?
C41 Ga2 O4 108.1(2) . . ?
C40 Ga2 O4 110.3(2) . . ?
O2 Ga2 Si1 35.29(10) . . ?
C41 Ga2 Si1 116.8(2) . . ?
C40 Ga2 Si1 117.5(2) . . ?
O4 Ga2 Si1 37.37(9) . . ?
O1 Si1 O3 111.3(2) . . ?
O1 Si1 O2 114.7(2) . . ?
O3 Si1 O2 116.1(2) . . ?
O1 Si1 O4 113.6(2) . . ?
O3 Si1 O4 107.58(18) . . ?
O2 Si1 O4 91.96(17) . . ?
O1 Si1 Ga2 124.72(18) . . ?
O3 Si1 Ga2 123.89(14) . . ?
O2 Si1 Ga2 43.06(12) . . ?
O4 Si1 Ga2 48.93(12) . . ?
Si1 O1 Al1 125.9(3) . . ?
Si1 O2 Ga2 101.65(16) . . ?
Si1 O2 Ga1 124.18(18) . . ?
Ga2 O2 Ga1 127.56(18) . . ?
C30 O3 Si1 135.6(3) . . ?
O3 C30 C32 109.3(4) . . ?
O3 C30 C31 108.3(4) . . ?
C32 C30 C31 112.7(5) . . ?
O3 C30 C33 105.1(4) . . ?
C32 C30 C33 111.3(4) . . ?
C31 C30 C33 110.0(4) . . ?
C34 O4 Si1 132.9(3) . . ?
C34 O4 Ga2 130.6(3) . . ?
Si1 O4 Ga2 93.70(14) . . ?
O4 C34 C36 108.7(4) . . ?
O4 C34 C35 105.0(4) . . ?
C36 C34 C35 111.5(5) . . ?
O4 C34 C37 109.3(4) . . ?
C36 C34 C37 110.3(5) . . ?
C35 C34 C37 111.9(4) . . ?
O5 Ga1A C39A 124.4(7) . . ?
O5 Ga1A C38A 108.9(7) . . ?
C39A Ga1A C38A 115.6(9) . . ?
O5 Ga1A O2A 98.1(3) . . ?
C39A Ga1A O2A 100.4(6) . . ?
C38A Ga1A O2A 105.2(7) . . ?
O2A Ga2A C40A 116.3(8) . . ?
O2A Ga2A C41A 111.3(7) . . ?
C40A Ga2A C41A 124.6(9) . . ?
O2A Ga2A O4A 72.7(4) . . ?
C40A Ga2A O4A 110.0(8) . . ?
C41A Ga2A O4A 109.8(7) . . ?
O2A Ga2A Si1A 35.5(3) . . ?
C40A Ga2A Si1A 117.2(7) . . ?
C41A Ga2A Si1A 117.9(6) . . ?
O4A Ga2A Si1A 37.3(3) . . ?
O1A Si1A O3A 112.4(9) . . ?
O1A Si1A O2A 116.2(7) . . ?
O3A Si1A O2A 113.5(6) . . ?
O1A Si1A O4A 114.0(8) . . ?
O3A Si1A O4A 106.6(6) . . ?
O2A Si1A O4A 92.1(5) . . ?
O1A Si1A Ga2A 124.9(7) . . ?
O3A Si1A Ga2A 122.6(5) . . ?
O2A Si1A Ga2A 43.1(4) . . ?
O4A Si1A Ga2A 49.2(4) . . ?
Si1A O1A Al1 123.9(9) . . ?
Si1A O2A Ga2A 101.4(5) . . ?
Si1A O2A Ga1A 123.3(6) . . ?
Ga2A O2A Ga1A 126.6(5) . . ?
C30A O3A Si1A 137.0(10) . . ?
O3A C30A C33A 109.5(12) . . ?
O3A C30A C31A 106.0(12) . . ?
C33A C30A C31A 114.2(13) . . ?
O3A C30A C32A 105.8(12) . . ?
C33A C30A C32A 110.8(13) . . ?
C31A C30A C32A 110.1(13) . . ?
C34A O4A Si1A 133.7(9) . . ?
C34A O4A Ga2A 130.5(9) . . ?
Si1A O4A Ga2A 93.5(4) . . ?
O4A C34A C35A 108.5(13) . . ?
O4A C34A C37A 105.7(12) . . ?
C35A C34A C37A 112.8(14) . . ?
O4A C34A C36A 108.6(13) . . ?
C35A C34A C36A 107.5(14) . . ?
C37A C34A C36A 113.6(14) . . ?
O10 Ga3 C79 119.70(17) . . ?
O10 Ga3 C80 114.24(15) . . ?
C79 Ga3 C80 114.1(2) . . ?
O10 Ga3 O7 98.10(11) . . ?
C79 Ga3 O7 100.96(17) . . ?
C80 Ga3 O7 106.09(15) . . ?
O7 Ga4 C81 115.29(18) . . ?
O7 Ga4 C82 111.73(17) . . ?
C81 Ga4 C82 127.1(2) . . ?
O7 Ga4 O8 73.12(11) . . ?
C81 Ga4 O8 106.47(18) . . ?
C82 Ga4 O8 109.09(17) . . ?
O7 Ga4 Si2 35.58(8) . . ?
C81 Ga4 Si2 115.15(16) . . ?
C82 Ga4 Si2 117.00(16) . . ?
O8 Ga4 Si2 37.58(8) . . ?
O6 Si2 O9 110.96(16) . . ?
O6 Si2 O7 114.49(15) . . ?
O9 Si2 O7 116.66(15) . . ?
O6 Si2 O8 112.31(15) . . ?
O9 Si2 O8 108.30(15) . . ?
O7 Si2 O8 92.66(14) . . ?
O6 Si2 Ga4 123.38(12) . . ?
O9 Si2 Ga4 125.54(11) . . ?
O7 Si2 Ga4 43.59(10) . . ?
O8 Si2 Ga4 49.12(10) . . ?
Si2 O6 Al2 126.29(18) . . ?
Si2 O7 Ga4 100.83(14) . . ?
Si2 O7 Ga3 123.85(15) . . ?
Ga4 O7 Ga3 126.83(15) . . ?
C71 O8 Si2 133.2(3) . . ?
C71 O8 Ga4 131.8(2) . . ?
Si2 O8 Ga4 93.30(13) . . ?
O8 C71 C72 105.8(4) . . ?
O8 C71 C73 109.3(3) . . ?
C72 C71 C73 112.1(4) . . ?
O8 C71 C74 109.3(4) . . ?
C72 C71 C74 110.3(4) . . ?
C73 C71 C74 109.9(4) . . ?
C75 O9 Si2 136.4(3) . . ?
O9 C75 C76 108.2(3) . . ?
O9 C75 C77 105.6(3) . . ?
C76 C75 C77 111.0(4) . . ?
O9 C75 C78 109.7(3) . . ?
C76 C75 C78 110.9(4) . . ?
C77 C75 C78 111.2(4) . . ?
O10 Ga3A C80A 108.9(6) . . ?
O10 Ga3A C79A 121.8(11) . . ?
C80A Ga3A C79A 115.1(7) . . ?
O10 Ga3A O7A 100.0(3) . . ?
C80A Ga3A O7A 107.3(6) . . ?
C79A Ga3A O7A 101.2(6) . . ?
C81A Ga4A O7A 115.2(6) . . ?
C81A Ga4A C82A 127.4(5) . . ?
O7A Ga4A C82A 111.6(6) . . ?
C81A Ga4A O8A 106.4(6) . . ?
O7A Ga4A O8A 73.2(3) . . ?
C82A Ga4A O8A 109.1(6) . . ?
C81A Ga4A Si2A 114.9(5) . . ?
O7A Ga4A Si2A 35.8(2) . . ?
C82A Ga4A Si2A 117.0(5) . . ?
O8A Ga4A Si2A 37.4(2) . . ?
O6A Si2A O9A 111.4(6) . . ?
O6A Si2A O7A 114.1(6) . . ?
O9A Si2A O7A 115.6(6) . . ?
O6A Si2A O8A 113.5(6) . . ?
O9A Si2A O8A 108.1(6) . . ?
O7A Si2A O8A 92.7(4) . . ?
O6A Si2A Ga4A 123.9(6) . . ?
O9A Si2A Ga4A 124.7(5) . . ?
O7A Si2A Ga4A 43.7(3) . . ?
O8A Si2A Ga4A 49.1(3) . . ?
Si2A O6A Al2 127.6(9) . . ?
Si2A O7A Ga4A 100.5(4) . . ?
Si2A O7A Ga3A 122.9(5) . . ?
Ga4A O7A Ga3A 127.2(5) . . ?
C71A O8A Si2A 133.6(8) . . ?
C71A O8A Ga4A 131.2(7) . . ?
Si2A O8A Ga4A 93.6(4) . . ?
O8A C71A C72A 105.9(8) . . ?
O8A C71A C73A 109.3(8) . . ?
C72A C71A C73A 112.2(9) . . ?
O8A C71A C74A 109.3(9) . . ?
C72A C71A C74A 110.1(9) . . ?
C73A C71A C74A 109.9(9) . . ?
C75A O9A Si2A 135.1(10) . . ?
O9A C75A C76A 107.7(9) . . ?
O9A C75A C77A 105.7(9) . . ?
C76A C75A C77A 111.4(9) . . ?
O9A C75A C78A 109.6(9) . . ?
C76A C75A C78A 110.9(9) . . ?
C77A C75A C78A 111.4(9) . . ?
O5 Al1 O1 107.57(18) . . ?
O5 Al1 O1A 109.4(5) . . ?
O5 Al1 N2 112.70(13) . . ?
O1 Al1 N2 114.90(17) . . ?
O1A Al1 N2 103.1(6) . . ?
O5 Al1 N1 115.84(14) . . ?
O1 Al1 N1 109.25(17) . . ?
O1A Al1 N1 117.9(6) . . ?
N2 Al1 N1 96.50(14) . . ?
O10 Al2 O6 107.77(13) . . ?
O10 Al2 O6A 108.4(4) . . ?
O10 Al2 N3 113.09(14) . . ?
O6 Al2 N3 115.05(14) . . ?
O6A Al2 N3 103.3(5) . . ?
O10 Al2 N4 116.79(14) . . ?
O6 Al2 N4 107.74(14) . . ?
O6A Al2 N4 117.6(6) . . ?
N3 Al2 N4 96.24(13) . . ?
Al1 O5 Ga1A 127.10(16) . . ?
Al1 O5 Ga1 133.81(15) . . ?
Al2 O10 Ga3 134.25(15) . . ?
Al2 O10 Ga3A 127.5(2) . . ?
C2 N1 C6 117.1(3) . . ?
C2 N1 Al1 123.8(3) . . ?
C6 N1 Al1 119.0(2) . . ?
C4 N2 C18 118.0(3) . . ?
C4 N2 Al1 124.3(3) . . ?
C18 N2 Al1 117.4(2) . . ?
C43 N3 C47 118.5(3) . . ?
C43 N3 Al2 124.4(3) . . ?
C47 N3 Al2 116.7(2) . . ?
C45 N4 C59 116.3(3) . . ?
C45 N4 Al2 124.0(3) . . ?
C59 N4 Al2 119.3(2) . . ?
N1 C2 C3 123.6(4) . . ?
N1 C2 C1A 125.3(19) . . ?
C3 C2 C1A 110.6(19) . . ?
N1 C2 C1 117.5(8) . . ?
C3 C2 C1 118.6(8) . . ?
C4 C3 C2 128.4(4) . . ?
N2 C4 C3 123.2(4) . . ?
N2 C4 C5 120.7(4) . . ?
C3 C4 C5 116.0(4) . . ?
C11 C6 C7 120.3(4) . . ?
C11 C6 N1 119.9(3) . . ?
C7 C6 N1 119.7(3) . . ?
C9 C8 C7 121.6(4) . . ?
C10 C9 C8 119.3(4) . . ?
C9 C10 C11 122.3(4) . . ?
C10 C11 C6 118.0(4) . . ?
C10 C11 C12 119.7(4) . . ?
C6 C11 C12 122.3(4) . . ?
C13 C12 C11 111.7(4) . . ?
C13 C12 C14 108.0(4) . . ?
C11 C12 C14 110.7(4) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C15 116.7(5) . . ?
C6 C7 C15 124.8(5) . . ?
C8 C7 C15A 126.7(11) . . ?
C6 C7 C15A 114.0(12) . . ?
C7 C15 C16 111.4(6) . . ?
C7 C15 C17 110.3(6) . . ?
C16 C15 C17 110.8(7) . . ?
C16A C15A C17A 107.7(15) . . ?
C16A C15A C7 109.2(14) . . ?
C17A C15A C7 113.7(15) . . ?
C19 C18 C23 121.0(4) . . ?
C19 C18 N2 120.6(3) . . ?
C23 C18 N2 118.4(3) . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 C27 119.5(4) . . ?
C18 C19 C27 122.6(4) . . ?
C21 C20 C19 122.0(4) . . ?
C20 C21 C22 119.6(4) . . ?
C21 C22 C23 121.4(4) . . ?
C22 C23 C18 118.2(4) . . ?
C22 C23 C24 119.8(3) . . ?
C18 C23 C24 121.9(4) . . ?
C23 C24 C26 111.1(4) . . ?
C23 C24 C25 112.0(4) . . ?
C26 C24 C25 109.6(4) . . ?
C28 C27 C19 111.4(4) . . ?
C28 C27 C29 110.1(4) . . ?
C19 C27 C29 111.1(4) . . ?
N3 C43 C44 123.5(3) . . ?
N3 C43 C42 120.5(3) . . ?
C44 C43 C42 115.9(3) . . ?
C45 C44 C43 128.1(3) . . ?
N4 C45 C44 123.4(3) . . ?
N4 C45 C46 119.8(3) . . ?
C44 C45 C46 116.7(3) . . ?
C48 C47 C52 122.3(4) . . ?
C48 C47 N3 119.7(3) . . ?
C52 C47 N3 118.1(4) . . ?
C49 C48 C47 118.0(4) . . ?
C49 C48 C56 118.7(4) . . ?
C47 C48 C56 123.2(4) . . ?
C50 C49 C48 121.0(4) . . ?
C49 C50 C51 120.7(4) . . ?
C50 C51 C52 121.4(5) . . ?
C51 C52 C47 116.6(4) . . ?
C51 C52 C53 119.9(4) . . ?
C47 C52 C53 123.5(4) . . ?
C51 C52 C53A 120(2) . . ?
C47 C52 C53A 124(2) . . ?
C52 C53 C54 113.3(5) . . ?
C52 C53 C55 111.0(5) . . ?
C54 C53 C55 109.4(5) . . ?
C52 C53A C54A 114(3) . . ?
C52 C53A C55A 110(2) . . ?
C54A C53A C55A 108(3) . . ?
C48 C56 C57 113.6(4) . . ?
C48 C56 C58 112.2(4) . . ?
C57 C56 C58 108.7(4) . . ?
C60 C59 C64 122.2(4) . . ?
C60 C59 N4 119.5(3) . . ?
C64 C59 N4 118.2(3) . . ?
C61 C60 C59 118.3(4) . . ?
C61 C60 C68 118.4(4) . . ?
C59 C60 C68 123.3(3) . . ?
C62 C61 C60 120.8(4) . . ?
C61 C62 C63 120.4(4) . . ?
C62 C63 C64 121.4(4) . . ?
C63 C64 C59 116.8(4) . . ?
C63 C64 C65A 118(2) . . ?
C59 C64 C65A 124(2) . . ?
C63 C64 C65 121.7(4) . . ?
C59 C64 C65 121.5(4) . . ?
C64 C65 C66 112.8(5) . . ?
C64 C65 C67 112.1(4) . . ?
C66 C65 C67 108.1(4) . . ?
C64 C65A C66A 117(3) . . ?
C64 C65A C67A 114(2) . . ?
C66A C65A C67A 108(3) . . ?
C60 C68 C70 112.5(4) . . ?
C60 C68 C69 111.3(4) . . ?
C70 C68 C69 109.0(4) . . ?
C88 C83 C84 118.2(7) . . ?
C88 C83 C89 120.6(7) . . ?
C84 C83 C89 121.3(7) . . ?
C85 C84 C83 120.8(7) . . ?
C86 C85 C84 120.8(8) . . ?
C85 C86 C87 119.2(8) . . ?
C88 C87 C86 119.4(7) . . ?
C83 C88 C87 121.5(7) . . ?
C88A C83A C84A 119.3(12) . . ?
C88A C83A C89A 121.1(13) . . ?
C84A C83A C89A 119.6(13) . . ?
C85A C84A C83A 121.5(12) . . ?
C84A C85A C86A 118.3(12) . . ?
C87A C86A C85A 121.3(13) . . ?
C86A C87A C88A 119.1(13) . . ?
C83A C88A C87A 120.5(12) . . ?

_refine_diff_density_max         1.253
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.113

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_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_Comp9
_database_code_depnum_ccdc_archive 'CCDC 1423195'
_audit_update_record             
;
2015-10-25 deposited with the CCDC.
2015-11-12 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         'C76 H124 Al2 N4 O10 Si2 Zn3, 0.84(C4 H8 O)'
_chemical_formula_sum            'C79.36 H130.72 Al2 N4 O10.84 Si2 Zn3'
_chemical_formula_weight         1620.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.3480(10)
_cell_length_b                   22.490(2)
_cell_length_c                   16.843(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.51(2)
_cell_angle_gamma                90
_cell_volume                     4380.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.30

_exptl_crystal_description       PRISM
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1731
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    0.917
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_T_max  0.8917
_exptl_absorpt_process_details   'Sadabs, Sheldrick 2007'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            48084
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.577
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15961
_reflns_number_gt                12991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'Bruker AXS SAINT (v 7.34A, Bruker 2006)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.34A, Bruker 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.394(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15961
_refine_ls_number_parameters     1066
_refine_ls_number_restraints     592
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.983
_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
Zn1 Zn 0.35455(6) 0.36725(3) 0.70652(4) 0.02222(14) Uani 1 1 d . . . . .
Zn2 Zn 0.27800(6) 0.25742(3) 0.61356(4) 0.03005(19) Uani 1 1 d . . . . .
Zn3 Zn 0.42686(6) 0.47829(3) 0.79771(4) 0.03316(19) Uani 1 1 d . . . . .
Al1 Al 0.16543(14) 0.38282(7) 0.51122(10) 0.0228(4) Uani 1 1 d . . . . .
Al2 Al 0.48131(14) 0.35506(7) 0.91486(10) 0.0236(4) Uani 1 1 d . . . . .
Si1 Si 0.27859(15) 0.49539(7) 0.60576(10) 0.0260(4) Uani 1 1 d . . . . .
Si2 Si 0.41935(14) 0.23928(7) 0.81318(10) 0.0246(4) Uani 1 1 d . . . . .
O1 O 0.1804(3) 0.45693(16) 0.5373(2) 0.0254(9) Uani 1 1 d . . . . .
O2 O 0.3710(3) 0.45517(17) 0.6776(2) 0.0268(9) Uani 1 1 d . . . . .
O3 O 0.2265(4) 0.53839(17) 0.6619(2) 0.0343(10) Uani 1 1 d . . . . .
O4 O 0.3374(3) 0.53470(17) 0.5502(3) 0.0327(10) Uani 1 1 d . . . . .
O5 O 0.2483(3) 0.34092(16) 0.5962(2) 0.0257(9) Uani 1 1 d . . . . .
O6 O 0.4497(3) 0.28083(16) 0.8958(2) 0.0263(9) Uani 1 1 d . . . . .
O7 O 0.3876(3) 0.27737(16) 0.7261(2) 0.0259(9) Uani 1 1 d . . . . .
O8 O 0.3057(3) 0.19852(17) 0.8010(2) 0.0296(9) Uani 1 1 d . . . . .
O9 O 0.5339(4) 0.19796(17) 0.8304(2) 0.0323(10) Uani 1 1 d . . . . .
O10 O 0.4210(3) 0.39498(17) 0.8233(2) 0.0271(9) Uani 1 1 d . . . . .
N1 N 0.0088(4) 0.3571(2) 0.4698(3) 0.0239(10) Uani 1 1 d . . . . .
N2 N 0.1933(4) 0.3670(2) 0.4084(3) 0.0278(11) Uani 1 1 d . . . . .
N3 N 0.4421(4) 0.3869(2) 1.0059(3) 0.0279(11) Uani 1 1 d . . . . .
N4 N 0.6445(4) 0.3668(2) 0.9665(3) 0.0294(11) Uani 1 1 d . . . . .
C1 C -0.1433(6) 0.2846(3) 0.3926(4) 0.0428(18) Uani 1 1 d . . . . .
H1A H -0.2001 0.3140 0.3961 0.064 Uiso 1 1 calc R U . . .
H1B H -0.1357 0.2532 0.4345 0.064 Uiso 1 1 calc R U . . .
H1C H -0.1692 0.2672 0.3356 0.064 Uiso 1 1 calc R U . . .
C2 C -0.0275(5) 0.3147(3) 0.4104(4) 0.0304(14) Uani 1 1 d . . . . .
C3 C 0.0360(5) 0.2973(3) 0.3602(4) 0.0336(15) Uani 1 1 d . . . . .
H3A H 0.0096 0.2629 0.3262 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1346(5) 0.3252(3) 0.3546(4) 0.0301(14) Uani 1 1 d . . . . .
C5 C 0.1680(7) 0.3075(3) 0.2792(4) 0.0502(19) Uani 1 1 d . . . . .
H5A H 0.1893 0.3431 0.2545 0.075 Uiso 1 1 calc R U . . .
H5B H 0.1024 0.2878 0.2366 0.075 Uiso 1 1 calc R U . . .
H5C H 0.2340 0.2801 0.2980 0.075 Uiso 1 1 calc DR U . . .
C6 C -0.0735(4) 0.3774(3) 0.5079(3) 0.0275(13) Uani 1 1 d . . . . .
C7 C -0.0869(5) 0.3464(3) 0.5753(4) 0.0337(15) Uani 1 1 d . . . . .
C8 C -0.1639(5) 0.3693(4) 0.6115(4) 0.0469(18) Uani 1 1 d . . . . .
H8A H -0.1732 0.3496 0.6586 0.056 Uiso 1 1 calc R U . . .
C9 C -0.2267(6) 0.4200(3) 0.5799(5) 0.051(2) Uani 1 1 d . . . . .
H9A H -0.2790 0.4348 0.6052 0.061 Uiso 1 1 calc R U . . .
C10 C -0.2144(5) 0.4490(3) 0.5126(4) 0.0419(17) Uani 1 1 d . . . . .
H10A H -0.2597 0.4834 0.4909 0.050 Uiso 1 1 calc R U . . .
C11 C -0.1367(5) 0.4295(3) 0.4748(4) 0.0336(15) Uani 1 1 d . . . . .
C12 C -0.1241(6) 0.4630(3) 0.4000(4) 0.0430(17) Uani 1 1 d . . . . .
H12A H -0.0407 0.4615 0.4060 0.052 Uiso 1 1 calc R U . . .
C13 C -0.1587(7) 0.5288(3) 0.3981(5) 0.061(2) Uani 1 1 d . . . . .
H13A H -0.1209 0.5463 0.4543 0.091 Uiso 1 1 calc R U . . .
H13B H -0.2428 0.5319 0.3823 0.091 Uiso 1 1 calc R U . . .
H13C H -0.1343 0.5501 0.3564 0.091 Uiso 1 1 calc R U . . .
C14 C -0.1928(8) 0.4350(4) 0.3158(5) 0.076(3) Uani 1 1 d . . . . .
H14A H -0.1603 0.3959 0.3115 0.114 Uiso 1 1 calc R U . . .
H14B H -0.1889 0.4605 0.2697 0.114 Uiso 1 1 calc R U . . .
H14C H -0.2736 0.4305 0.3115 0.114 Uiso 1 1 calc R U . . .
C15 C -0.0212(6) 0.2901(3) 0.6117(5) 0.0467(19) Uani 1 1 d . . . . .
H15A H 0.0201 0.2770 0.5731 0.056 Uiso 1 1 calc R U . . .
C16 C 0.0685(7) 0.3013(5) 0.6979(5) 0.068(3) Uani 1 1 d . . . . .
H16A H 0.1166 0.3353 0.6948 0.102 Uiso 1 1 calc R U . . .
H16B H 0.1172 0.2659 0.7165 0.102 Uiso 1 1 calc R U . . .
H16C H 0.0299 0.3100 0.7385 0.102 Uiso 1 1 calc R U . . .
C17 C -0.1035(8) 0.2391(4) 0.6161(6) 0.074(3) Uani 1 1 d . . . . .
H17A H -0.1685 0.2367 0.5622 0.112 Uiso 1 1 calc R U . . .
H17B H -0.1326 0.2469 0.6622 0.112 Uiso 1 1 calc R U . . .
H17C H -0.0612 0.2013 0.6267 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2853(5) 0.3973(3) 0.3893(4) 0.0285(14) Uani 1 1 d . . . . .
C19 C 0.3950(5) 0.3717(3) 0.4115(4) 0.0303(13) Uani 1 1 d . . . . .
C20 C 0.4802(6) 0.4017(3) 0.3914(4) 0.0370(16) Uani 1 1 d . . . . .
H20A H 0.5558 0.3853 0.4075 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4565(6) 0.4552(3) 0.3481(4) 0.0398(16) Uani 1 1 d . . . . .
H21A H 0.5153 0.4750 0.3340 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3495(6) 0.4793(3) 0.3258(4) 0.0393(16) Uani 1 1 d . . . . .
H22A H 0.3347 0.5160 0.2961 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2600(5) 0.4518(3) 0.3453(4) 0.0334(14) Uani 1 1 d D U . . .
C24 C 0.1413(6) 0.4794(3) 0.3164(4) 0.0492(16) Uani 1 1 d D U . . .
H24A H 0.0916 0.4561 0.3410 0.074 Uiso 0.67(5) 1 calc R U P A 1
H24B H 0.1093 0.4667 0.3607 0.074 Uiso 0.33(5) 1 calc R U P A 2
C25 C 0.142(2) 0.5438(6) 0.3430(16) 0.047(4) Uani 0.67(5) 1 d D U P A 1
H25A H 0.1781 0.5468 0.4047 0.070 Uiso 0.67(5) 1 calc R U P A 1
H25B H 0.0624 0.5586 0.3253 0.070 Uiso 0.67(5) 1 calc R U P A 1
H25C H 0.1860 0.5676 0.3160 0.070 Uiso 0.67(5) 1 calc R U P A 1
C26 C 0.0877(19) 0.4757(11) 0.2181(9) 0.073(6) Uani 0.67(5) 1 d D U P A 1
H26A H 0.0942 0.4349 0.1998 0.109 Uiso 0.67(5) 1 calc R U P A 1
H26B H 0.1291 0.5028 0.1931 0.109 Uiso 0.67(5) 1 calc R U P A 1
H26C H 0.0060 0.4871 0.1994 0.109 Uiso 0.67(5) 1 calc R U P A 1
C25A C 0.144(5) 0.5467(9) 0.323(3) 0.050(9) Uani 0.33(5) 1 d D U P A 2
H25D H 0.2024 0.5586 0.3772 0.075 Uiso 0.33(5) 1 calc R U P A 2
H25E H 0.1641 0.5635 0.2763 0.075 Uiso 0.33(5) 1 calc R U P A 2
H25F H 0.0681 0.5613 0.3200 0.075 Uiso 0.33(5) 1 calc R U P A 2
C26A C 0.055(3) 0.4562(17) 0.236(2) 0.071(9) Uani 0.33(5) 1 d D U P A 2
H26D H -0.0185 0.4774 0.2236 0.107 Uiso 0.33(5) 1 calc R U P A 2
H26E H 0.0839 0.4625 0.1892 0.107 Uiso 0.33(5) 1 calc R U P A 2
H26F H 0.0428 0.4137 0.2417 0.107 Uiso 0.33(5) 1 calc R U P A 2
C27 C 0.4249(6) 0.3130(3) 0.4588(4) 0.0419(17) Uani 1 1 d . . . . .
H27A H 0.3514 0.2947 0.4597 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5028(6) 0.3229(4) 0.5489(5) 0.064(2) Uani 1 1 d . . . . .
H28A H 0.4702 0.3541 0.5744 0.097 Uiso 1 1 calc R U . . .
H28B H 0.5795 0.3350 0.5500 0.097 Uiso 1 1 calc R U . . .
H28C H 0.5094 0.2859 0.5811 0.097 Uiso 1 1 calc R U . . .
C29 C 0.4818(8) 0.2688(4) 0.4155(6) 0.078(3) Uani 1 1 d . . . . .
H29A H 0.4967 0.2311 0.4467 0.118 Uiso 1 1 calc R U . . .
H29B H 0.5550 0.2854 0.4150 0.118 Uiso 1 1 calc R U . . .
H29C H 0.4300 0.2618 0.3571 0.118 Uiso 1 1 calc R U . . .
C30 C 0.1317(6) 0.5793(3) 0.6385(4) 0.0394(17) Uani 1 1 d . . . . .
C31 C 0.1136(7) 0.6081(3) 0.5536(5) 0.053(2) Uani 1 1 d . . . . .
H31A H 0.1859 0.6266 0.5547 0.079 Uiso 1 1 calc R U . . .
H31B H 0.0532 0.6384 0.5422 0.079 Uiso 1 1 calc R U . . .
H31C H 0.0901 0.5778 0.5090 0.079 Uiso 1 1 calc R U . . .
C32 C 0.1622(7) 0.6256(3) 0.7092(5) 0.063(2) Uani 1 1 d . . . . .
H32A H 0.2315 0.6474 0.7104 0.095 Uiso 1 1 calc R U . . .
H32B H 0.1771 0.6056 0.7637 0.095 Uiso 1 1 calc R U . . .
H32C H 0.0977 0.6534 0.6988 0.095 Uiso 1 1 calc R U . . .
C33 C 0.0229(6) 0.5450(4) 0.6358(5) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.0110 0.5113 0.5969 0.083 Uiso 1 1 calc R U . . .
H33B H -0.0443 0.5715 0.6162 0.083 Uiso 1 1 calc R U . . .
H33C H 0.0326 0.5304 0.6927 0.083 Uiso 1 1 calc R U . . .
C34 C 0.4433(6) 0.5679(3) 0.5705(4) 0.0358(16) Uani 1 1 d . . . . .
C35 C 0.4306(7) 0.6043(3) 0.4928(5) 0.054(2) Uani 1 1 d . . . . .
H35A H 0.3637 0.6308 0.4808 0.081 Uiso 1 1 calc R U . . .
H35B H 0.4193 0.5778 0.4444 0.081 Uiso 1 1 calc R U . . .
H35C H 0.5006 0.6281 0.5027 0.081 Uiso 1 1 calc R U . . .
C36 C 0.4595(6) 0.6079(3) 0.6457(5) 0.053(2) Uani 1 1 d . . . . .
H36A H 0.4740 0.5837 0.6968 0.079 Uiso 1 1 calc R U . . .
H36B H 0.3895 0.6318 0.6358 0.079 Uiso 1 1 calc R U . . .
H36C H 0.5254 0.6344 0.6535 0.079 Uiso 1 1 calc DR U . . .
C37 C 0.5420(6) 0.5243(3) 0.5884(6) 0.063(2) Uani 1 1 d . . . . .
H37A H 0.5542 0.5043 0.6425 0.094 Uiso 1 1 calc R U . . .
H37B H 0.6125 0.5456 0.5913 0.094 Uiso 1 1 calc R U . . .
H37C H 0.5233 0.4946 0.5429 0.094 Uiso 1 1 calc R U . . .
C38 C 0.4611(6) 0.4674(3) 1.1109(4) 0.052(2) Uani 1 1 d . . . . .
H38A H 0.4270 0.4408 1.1418 0.078 Uiso 1 1 calc R U . . .
H38B H 0.4020 0.4950 1.0764 0.078 Uiso 1 1 calc R U . . .
H38C H 0.5246 0.4899 1.1513 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5070(5) 0.4310(3) 1.0538(4) 0.0330(15) Uani 1 1 d . . . . .
C40 C 0.6164(6) 0.4454(3) 1.0547(4) 0.0379(16) Uani 1 1 d . . . . .
H40A H 0.6488 0.4814 1.0824 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6842(5) 0.4129(3) 1.0193(4) 0.0356(16) Uani 1 1 d . . . . .
C42 C 0.8107(6) 0.4304(4) 1.0466(5) 0.058(2) Uani 1 1 d . . . . .
H42A H 0.8589 0.3946 1.0615 0.086 Uiso 1 1 calc R U . . .
H42B H 0.8300 0.4567 1.0960 0.086 Uiso 1 1 calc R U . . .
H42C H 0.8247 0.4512 1.0000 0.086 Uiso 1 1 calc R U . . .
C43 C 0.3375(5) 0.3708(3) 1.0209(4) 0.0302(13) Uani 1 1 d . . . . .
C44 C 0.2352(6) 0.4018(3) 0.9806(4) 0.0394(17) Uani 1 1 d . . . . .
C45 C 0.1358(6) 0.3842(4) 0.9964(5) 0.054(2) Uani 1 1 d . . . . .
H45A H 0.0648 0.4043 0.9694 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1407(7) 0.3377(4) 1.0512(5) 0.057(2) Uani 1 1 d . . . . .
H46A H 0.0727 0.3265 1.0616 0.069 Uiso 1 1 calc R U . . .
C47 C 0.2406(7) 0.3076(3) 1.0905(5) 0.050(2) Uani 1 1 d . . . . .
H47A H 0.2414 0.2759 1.1280 0.060 Uiso 1 1 calc R U . . .
C48 C 0.3427(6) 0.3228(3) 1.0763(4) 0.0405(17) Uani 1 1 d . . . . .
C49 C 0.4537(7) 0.2887(3) 1.1205(5) 0.052(2) Uani 1 1 d . . . . .
H49A H 0.4958 0.2863 1.0796 0.063 Uiso 1 1 calc R U . . .
C50 C 0.4365(8) 0.2254(3) 1.1445(5) 0.069(3) Uani 1 1 d . . . . .
H50A H 0.5084 0.2030 1.1555 0.104 Uiso 1 1 calc R U . . .
H50B H 0.3744 0.2067 1.0978 0.104 Uiso 1 1 calc R U . . .
H50C H 0.4157 0.2256 1.1955 0.104 Uiso 1 1 calc DR U . . .
C51 C 0.5331(8) 0.3207(4) 1.1985(6) 0.086(3) Uani 1 1 d . . . . .
H51A H 0.5644 0.3565 1.1811 0.129 Uiso 1 1 calc R U . . .
H51B H 0.5968 0.2943 1.2299 0.129 Uiso 1 1 calc R U . . .
H51C H 0.4894 0.3321 1.2347 0.129 Uiso 1 1 calc R U . . .
C52 C 0.2270(6) 0.4527(4) 0.9202(5) 0.054(2) Uani 1 1 d . . . . .
H52A H 0.3076 0.4633 0.9246 0.065 Uiso 1 1 calc R U . . .
C53 C 0.1626(7) 0.4330(5) 0.8292(5) 0.083(3) Uani 1 1 d . . . . .
H53A H 0.1950 0.3953 0.8185 0.124 Uiso 1 1 calc R U . . .
H53B H 0.1708 0.4633 0.7900 0.124 Uiso 1 1 calc R U . . .
H53C H 0.0805 0.4275 0.8206 0.124 Uiso 1 1 calc R U . . .
C54 C 0.1723(8) 0.5086(4) 0.9433(7) 0.094(3) Uani 1 1 d . . . . .
H54A H 0.2148 0.5194 1.0024 0.141 Uiso 1 1 calc R U . . .
H54B H 0.0914 0.5004 0.9360 0.141 Uiso 1 1 calc R U . . .
H54C H 0.1759 0.5415 0.9062 0.141 Uiso 1 1 calc R U . . .
C55 C 0.7276(5) 0.3309(3) 0.9456(4) 0.0328(15) Uani 1 1 d . . . . .
C56 C 0.7677(5) 0.3483(3) 0.8815(4) 0.0370(16) Uani 1 1 d . . . . .
C57 C 0.8514(5) 0.3135(3) 0.8660(4) 0.0466(18) Uani 1 1 d . . . . .
H57A H 0.8792 0.3245 0.8222 0.056 Uiso 1 1 calc R U . . .
C58 C 0.8939(6) 0.2636(4) 0.9131(5) 0.052(2) Uani 1 1 d . . . . .
H58A H 0.9530 0.2412 0.9030 0.062 Uiso 1 1 calc R U . . .
C59 C 0.8520(6) 0.2456(3) 0.9750(4) 0.0479(19) Uani 1 1 d . . . . .
H59A H 0.8809 0.2103 1.0062 0.057 Uiso 1 1 calc DR U . . .
C60 C 0.7681(5) 0.2786(3) 0.9921(4) 0.0405(17) Uani 1 1 d . . . . .
C61 C 0.7254(6) 0.2584(4) 1.0627(4) 0.0490(18) Uani 1 1 d . . . . .
H61A H 0.6527 0.2807 1.0561 0.059 Uiso 1 1 calc R U . . .
C62 C 0.6975(7) 0.1931(4) 1.0572(5) 0.062(2) Uani 1 1 d . . . . .
H62A H 0.6483 0.1831 0.9991 0.093 Uiso 1 1 calc R U . . .
H62B H 0.6566 0.1836 1.0961 0.093 Uiso 1 1 calc R U . . .
H62C H 0.7693 0.1700 1.0729 0.093 Uiso 1 1 calc R U . . .
C63 C 0.8133(9) 0.2737(4) 1.1490(5) 0.086(3) Uani 1 1 d . . . . .
H63A H 0.8277 0.3166 1.1524 0.128 Uiso 1 1 calc R U . . .
H63B H 0.8857 0.2525 1.1571 0.128 Uiso 1 1 calc R U . . .
H63C H 0.7832 0.2619 1.1933 0.128 Uiso 1 1 calc R U . . .
C64 C 0.7161(6) 0.4011(3) 0.8249(4) 0.0434(18) Uani 1 1 d . . . . .
H64A H 0.6682 0.4240 0.8515 0.052 Uiso 1 1 calc R U . . .
C65 C 0.6346(5) 0.3770(3) 0.7393(4) 0.0440(17) Uani 1 1 d . . . . .
H65A H 0.5798 0.3490 0.7490 0.066 Uiso 1 1 calc R U . . .
H65B H 0.6801 0.3566 0.7101 0.066 Uiso 1 1 calc R U . . .
H65C H 0.5921 0.4101 0.7042 0.066 Uiso 1 1 calc R U . . .
C66 C 0.8056(7) 0.4437(4) 0.8126(5) 0.061(2) Uani 1 1 d . . . . .
H66A H 0.8559 0.4586 0.8679 0.092 Uiso 1 1 calc R U . . .
H66B H 0.7659 0.4771 0.7769 0.092 Uiso 1 1 calc R U . . .
H66C H 0.8524 0.4225 0.7851 0.092 Uiso 1 1 calc R U . . .
C67 C 0.2721(6) 0.1660(3) 0.8618(4) 0.0382(17) Uani 1 1 d . . . . .
C68 C 0.3742(6) 0.1391(3) 0.9299(4) 0.0500(19) Uani 1 1 d . . . . .
H68A H 0.4157 0.1127 0.9040 0.075 Uiso 1 1 calc R U . . .
H68B H 0.3474 0.1163 0.9690 0.075 Uiso 1 1 calc R U . . .
H68C H 0.4262 0.1708 0.9611 0.075 Uiso 1 1 calc R U . . .
C69 C 0.1905(8) 0.1174(4) 0.8127(5) 0.070(3) Uani 1 1 d . . . . .
H69A H 0.2314 0.0909 0.7866 0.105 Uiso 1 1 calc R U . . .
H69B H 0.1244 0.1355 0.7684 0.105 Uiso 1 1 calc R U . . .
H69C H 0.1630 0.0946 0.8514 0.105 Uiso 1 1 calc R U . . .
C70 C 0.2100(6) 0.2090(3) 0.9014(4) 0.0484(19) Uani 1 1 d . . . . .
H70A H 0.2631 0.2409 0.9305 0.073 Uiso 1 1 calc R U . . .
H70B H 0.1841 0.1876 0.9422 0.073 Uiso 1 1 calc R U . . .
H70C H 0.1430 0.2261 0.8568 0.073 Uiso 1 1 calc R U . . .
C71 C 0.5713(6) 0.1581(3) 0.7795(4) 0.0338(15) Uani 1 1 d . . . . .
C72 C 0.4719(6) 0.1187(3) 0.7264(5) 0.0493(19) Uani 1 1 d . . . . .
H72A H 0.4427 0.0956 0.7639 0.074 Uiso 1 1 calc R U . . .
H72B H 0.4994 0.0916 0.6921 0.074 Uiso 1 1 calc R U . . .
H72C H 0.4097 0.1436 0.6891 0.074 Uiso 1 1 calc R U . . .
C73 C 0.6193(7) 0.1941(4) 0.7232(5) 0.058(2) Uani 1 1 d . . . . .
H73A H 0.5562 0.2157 0.6810 0.087 Uiso 1 1 calc R U . . .
H73B H 0.6562 0.1673 0.6944 0.087 Uiso 1 1 calc R U . . .
H73C H 0.6765 0.2225 0.7579 0.087 Uiso 1 1 calc R U . . .
C74 C 0.6658(6) 0.1205(3) 0.8415(4) 0.0482(19) Uani 1 1 d . . . . .
H74A H 0.6358 0.1015 0.8820 0.072 Uiso 1 1 calc R U . . .
H74B H 0.7317 0.1459 0.8722 0.072 Uiso 1 1 calc R U . . .
H74C H 0.6909 0.0898 0.8104 0.072 Uiso 1 1 calc R U . . .
C75 C 0.2245(8) 0.1888(3) 0.5412(5) 0.069(3) Uani 1 1 d . . . . .
H75A H 0.1986 0.1581 0.5719 0.103 Uiso 1 1 calc R U . . .
H75B H 0.2878 0.1731 0.5249 0.103 Uiso 1 1 calc R U . . .
H75C H 0.1600 0.2004 0.4902 0.103 Uiso 1 1 calc R U . . .
C76 C 0.4794(8) 0.5488(3) 0.8664(5) 0.069(3) Uani 1 1 d . . . . .
H76A H 0.4241 0.5812 0.8437 0.103 Uiso 1 1 calc R U . . .
H76B H 0.5553 0.5606 0.8653 0.103 Uiso 1 1 calc R U . . .
H76C H 0.4855 0.5403 0.9249 0.103 Uiso 1 1 calc R U . . .
O11 O 0.063(2) 0.1236(13) 0.0659(12) 0.139(7) Uani 0.305(4) 1 d D U P B 1
C77 C 0.032(2) 0.1395(18) 0.1379(12) 0.132(7) Uani 0.305(4) 1 d D U P B 1
H77A H -0.0253 0.1110 0.1447 0.159 Uiso 0.305(4) 1 calc R U P B 1
H77B H -0.0020 0.1799 0.1307 0.159 Uiso 0.305(4) 1 calc R U P B 1
C78 C 0.145(2) 0.137(2) 0.2165(14) 0.135(7) Uani 0.305(4) 1 d D U P B 1
H78A H 0.1686 0.1778 0.2394 0.162 Uiso 0.305(4) 1 calc R U P B 1
H78B H 0.1355 0.1122 0.2617 0.162 Uiso 0.305(4) 1 calc R U P B 1
C79 C 0.2360(19) 0.110(2) 0.183(2) 0.127(7) Uani 0.305(4) 1 d D U P B 1
H79A H 0.2721 0.0748 0.2167 0.152 Uiso 0.305(4) 1 calc R U P B 1
H79B H 0.2975 0.1397 0.1872 0.152 Uiso 0.305(4) 1 calc R U P B 1
C80 C 0.172(3) 0.0929(18) 0.089(2) 0.133(7) Uani 0.305(4) 1 d D U P B 1
H80A H 0.2159 0.1058 0.0531 0.159 Uiso 0.305(4) 1 calc R U P B 1
H80B H 0.1597 0.0494 0.0833 0.159 Uiso 0.305(4) 1 calc R U P B 1
O11A O 0.090(3) 0.1093(16) 0.1124(18) 0.140(6) Uani 0.250(4) 1 d D U P C 2
C77A C 0.066(3) 0.101(2) 0.189(2) 0.131(7) Uani 0.250(4) 1 d D U P C 2
H77C H 0.0571 0.0584 0.1990 0.158 Uiso 0.250(4) 1 calc R U P C 2
H77D H -0.0066 0.1219 0.1851 0.158 Uiso 0.250(4) 1 calc R U P C 2
C78A C 0.171(3) 0.128(2) 0.2623(18) 0.127(8) Uani 0.250(4) 1 d D U P C 2
H78C H 0.1446 0.1540 0.2994 0.152 Uiso 0.250(4) 1 calc R U P C 2
H78D H 0.2211 0.0963 0.2970 0.152 Uiso 0.250(4) 1 calc R U P C 2
C79A C 0.234(2) 0.1640(11) 0.2136(15) 0.123(7) Uani 0.250(4) 1 d D U P C 2
H79C H 0.3186 0.1624 0.2435 0.147 Uiso 0.250(4) 1 calc R U P C 2
H79D H 0.2088 0.2061 0.2083 0.147 Uiso 0.250(4) 1 calc DR U P C 2
C80A C 0.200(3) 0.135(2) 0.1246(18) 0.132(7) Uani 0.250(4) 1 d D U P C 2
H80C H 0.1956 0.1645 0.0804 0.158 Uiso 0.250(4) 1 calc R U P C 2
H80D H 0.2569 0.1035 0.1239 0.158 Uiso 0.250(4) 1 calc R U P C 2
O11B O 0.076(2) 0.1811(12) 0.156(2) 0.131(6) Uani 0.285(4) 1 d D U P D 3
C77B C 0.103(4) 0.1501(19) 0.0911(18) 0.133(7) Uani 0.285(4) 1 d D U P D 3
H77E H 0.1358 0.1778 0.0598 0.159 Uiso 0.285(4) 1 calc R U P D 3
H77F H 0.0330 0.1313 0.0505 0.159 Uiso 0.285(4) 1 calc R U P D 3
C78B C 0.194(5) 0.102(2) 0.138(3) 0.133(7) Uani 0.285(4) 1 d D U P D 3
H78E H 0.1690 0.0619 0.1141 0.160 Uiso 0.285(4) 1 calc R U P D 3
H78F H 0.2705 0.1108 0.1343 0.160 Uiso 0.285(4) 1 calc R U P D 3
C79B C 0.199(4) 0.1055(19) 0.230(2) 0.133(7) Uani 0.285(4) 1 d D U P D 3
H79E H 0.2737 0.1220 0.2672 0.159 Uiso 0.285(4) 1 calc R U P D 3
H79F H 0.1892 0.0654 0.2515 0.159 Uiso 0.285(4) 1 calc R U P D 3
C80B C 0.098(4) 0.1468(18) 0.232(2) 0.131(7) Uani 0.285(4) 1 d D U P D 3
H80E H 0.0295 0.1234 0.2297 0.157 Uiso 0.285(4) 1 calc R U P D 3
H80F H 0.1222 0.1724 0.2826 0.157 Uiso 0.285(4) 1 calc R U P D 3


_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
Zn1 O10 1.950(4) . ?
Zn1 O5 1.953(4) . ?
Zn1 O2 2.063(4) . ?
Zn1 O7 2.066(4) . ?
Zn1 Zn2 2.8999(10) . ?
Zn1 Zn3 2.9038(10) . ?
Zn2 O5 1.916(4) . ?
Zn2 C75 1.934(7) . ?
Zn2 O7 1.957(4) . ?
Zn3 O10 1.930(4) . ?
Zn3 C76 1.936(7) . ?
Zn3 O2 1.965(4) . ?
Al1 O1 1.717(4) . ?
Al1 O5 1.720(4) . ?
Al1 N1 1.902(5) . ?
Al1 N2 1.913(5) . ?
Al2 O10 1.712(4) . ?
Al2 O6 1.719(4) . ?
Al2 N3 1.902(5) . ?
Al2 N4 1.913(5) . ?
Si1 O1 1.602(4) . ?
Si1 O2 1.618(4) . ?
Si1 O4 1.631(4) . ?
Si1 O3 1.634(4) . ?
Si2 O6 1.608(4) . ?
Si2 O7 1.623(4) . ?
Si2 O8 1.628(4) . ?
Si2 O9 1.631(4) . ?
O3 C30 1.431(7) . ?
O4 C34 1.438(7) . ?
O8 C67 1.433(7) . ?
O9 C71 1.425(7) . ?
N1 C2 1.340(7) . ?
N1 C6 1.453(7) . ?
N2 C4 1.332(7) . ?
N2 C18 1.453(7) . ?
N3 C39 1.350(7) . ?
N3 C43 1.446(7) . ?
N4 C41 1.340(8) . ?
N4 C55 1.444(8) . ?
C1 C2 1.514(8) . ?
C2 C3 1.395(8) . ?
C3 C4 1.401(8) . ?
C4 C5 1.519(8) . ?
C6 C7 1.392(8) . ?
C6 C11 1.409(9) . ?
C7 C8 1.396(8) . ?
C7 C15 1.513(9) . ?
C8 C9 1.377(10) . ?
C9 C10 1.362(9) . ?
C10 C11 1.395(9) . ?
C11 C12 1.522(9) . ?
C12 C14 1.511(10) . ?
C12 C13 1.538(10) . ?
C15 C16 1.507(10) . ?
C15 C17 1.552(10) . ?
C18 C19 1.397(8) . ?
C18 C23 1.411(8) . ?
C19 C20 1.388(8) . ?
C19 C27 1.521(9) . ?
C20 C21 1.383(9) . ?
C21 C22 1.353(9) . ?
C22 C23 1.401(8) . ?
C23 C24 1.507(9) . ?
C24 C26A 1.496(18) . ?
C24 C25 1.514(14) . ?
C24 C25A 1.52(2) . ?
C24 C26 1.555(13) . ?
C27 C28 1.502(10) . ?
C27 C29 1.541(10) . ?
C30 C31 1.514(9) . ?
C30 C32 1.525(9) . ?
C30 C33 1.535(10) . ?
C34 C35 1.505(9) . ?
C34 C37 1.509(10) . ?
C34 C36 1.511(9) . ?
C38 C39 1.516(9) . ?
C39 C40 1.384(9) . ?
C40 C41 1.393(9) . ?
C41 C42 1.518(9) . ?
C43 C44 1.393(9) . ?
C43 C48 1.415(9) . ?
C44 C45 1.401(9) . ?
C44 C52 1.512(10) . ?
C45 C46 1.382(11) . ?
C46 C47 1.359(10) . ?
C47 C48 1.404(9) . ?
C48 C49 1.518(10) . ?
C49 C50 1.514(10) . ?
C49 C51 1.517(11) . ?
C52 C53 1.525(11) . ?
C52 C54 1.540(12) . ?
C55 C56 1.393(9) . ?
C55 C60 1.404(9) . ?
C56 C57 1.392(9) . ?
C56 C64 1.516(9) . ?
C57 C58 1.367(10) . ?
C58 C59 1.378(10) . ?
C59 C60 1.384(9) . ?
C60 C61 1.530(9) . ?
C61 C62 1.503(11) . ?
C61 C63 1.518(10) . ?
C64 C66 1.530(9) . ?
C64 C65 1.540(9) . ?
C67 C68 1.502(9) . ?
C67 C69 1.519(10) . ?
C67 C70 1.525(10) . ?
C71 C73 1.517(9) . ?
C71 C74 1.522(9) . ?
C71 C72 1.523(9) . ?
O11 C80 1.436(7) . ?
O11 C77 1.440(7) . ?
C77 C78 1.554(7) . ?
C78 C79 1.545(7) . ?
C79 C80 1.552(7) . ?
O11A C77A 1.428(14) . ?
O11A C80A 1.430(15) . ?
C77A C78A 1.566(15) . ?
C78A C79A 1.543(15) . ?
C79A C80A 1.557(15) . ?
O11B C80B 1.424(15) . ?
O11B C77B 1.439(14) . ?
C77B C78B 1.563(15) . ?
C78B C79B 1.537(14) . ?
C79B C80B 1.552(15) . ?

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
O10 Zn1 O5 164.05(16) . . ?
O10 Zn1 O2 83.71(15) . . ?
O5 Zn1 O2 98.90(15) . . ?
O10 Zn1 O7 99.31(15) . . ?
O5 Zn1 O7 83.39(15) . . ?
O2 Zn1 O7 160.96(15) . . ?
O10 Zn1 Zn2 139.42(12) . . ?
O5 Zn1 Zn2 40.98(11) . . ?
O2 Zn1 Zn2 136.82(11) . . ?
O7 Zn1 Zn2 42.41(11) . . ?
O10 Zn1 Zn3 41.29(11) . . ?
O5 Zn1 Zn3 138.02(11) . . ?
O2 Zn1 Zn3 42.55(10) . . ?
O7 Zn1 Zn3 138.59(11) . . ?
Zn2 Zn1 Zn3 178.87(3) . . ?
O5 Zn2 C75 133.0(3) . . ?
O5 Zn2 O7 87.33(15) . . ?
C75 Zn2 O7 139.6(3) . . ?
O5 Zn2 Zn1 41.95(11) . . ?
C75 Zn2 Zn1 174.2(3) . . ?
O7 Zn2 Zn1 45.38(11) . . ?
O10 Zn3 C76 133.8(3) . . ?
O10 Zn3 O2 86.92(16) . . ?
C76 Zn3 O2 139.0(3) . . ?
O10 Zn3 Zn1 41.81(11) . . ?
C76 Zn3 Zn1 175.6(2) . . ?
O2 Zn3 Zn1 45.24(11) . . ?
O1 Al1 O5 109.8(2) . . ?
O1 Al1 N1 113.2(2) . . ?
O5 Al1 N1 111.8(2) . . ?
O1 Al1 N2 112.0(2) . . ?
O5 Al1 N2 114.1(2) . . ?
N1 Al1 N2 95.4(2) . . ?
O10 Al2 O6 110.0(2) . . ?
O10 Al2 N3 112.0(2) . . ?
O6 Al2 N3 114.3(2) . . ?
O10 Al2 N4 113.2(2) . . ?
O6 Al2 N4 110.7(2) . . ?
N3 Al2 N4 96.1(2) . . ?
O1 Si1 O2 113.2(2) . . ?
O1 Si1 O4 104.9(2) . . ?
O2 Si1 O4 113.1(2) . . ?
O1 Si1 O3 112.6(2) . . ?
O2 Si1 O3 102.5(2) . . ?
O4 Si1 O3 110.9(2) . . ?
O6 Si2 O7 112.6(2) . . ?
O6 Si2 O8 111.4(2) . . ?
O7 Si2 O8 105.0(2) . . ?
O6 Si2 O9 104.7(2) . . ?
O7 Si2 O9 112.4(2) . . ?
O8 Si2 O9 110.9(2) . . ?
Si1 O1 Al1 134.0(2) . . ?
Si1 O2 Zn3 121.5(2) . . ?
Si1 O2 Zn1 127.6(2) . . ?
Zn3 O2 Zn1 92.22(16) . . ?
C30 O3 Si1 132.2(4) . . ?
C34 O4 Si1 134.1(4) . . ?
Al1 O5 Zn2 133.6(2) . . ?
Al1 O5 Zn1 129.1(2) . . ?
Zn2 O5 Zn1 97.07(17) . . ?
Si2 O6 Al2 134.0(2) . . ?
Si2 O7 Zn2 128.3(2) . . ?
Si2 O7 Zn1 129.3(2) . . ?
Zn2 O7 Zn1 92.21(16) . . ?
C67 O8 Si2 130.6(4) . . ?
C71 O9 Si2 134.1(4) . . ?
Al2 O10 Zn3 132.2(2) . . ?
Al2 O10 Zn1 129.6(2) . . ?
Zn3 O10 Zn1 96.91(17) . . ?
C2 N1 C6 116.9(5) . . ?
C2 N1 Al1 121.4(4) . . ?
C6 N1 Al1 121.3(4) . . ?
C4 N2 C18 117.5(5) . . ?
C4 N2 Al1 121.3(4) . . ?
C18 N2 Al1 121.1(4) . . ?
C39 N3 C43 117.3(5) . . ?
C39 N3 Al2 119.5(4) . . ?
C43 N3 Al2 122.8(4) . . ?
C41 N4 C55 117.9(5) . . ?
C41 N4 Al2 119.4(4) . . ?
C55 N4 Al2 122.5(4) . . ?
N1 C2 C3 122.7(5) . . ?
N1 C2 C1 120.7(5) . . ?
C3 C2 C1 116.5(5) . . ?
C2 C3 C4 126.9(6) . . ?
N2 C4 C3 123.3(5) . . ?
N2 C4 C5 120.7(5) . . ?
C3 C4 C5 115.8(5) . . ?
C7 C6 C11 122.1(5) . . ?
C7 C6 N1 120.3(5) . . ?
C11 C6 N1 117.6(5) . . ?
C6 C7 C8 117.7(6) . . ?
C6 C7 C15 123.4(6) . . ?
C8 C7 C15 118.9(6) . . ?
C9 C8 C7 120.9(6) . . ?
C10 C9 C8 120.5(6) . . ?
C9 C10 C11 121.6(6) . . ?
C10 C11 C6 117.1(6) . . ?
C10 C11 C12 120.5(6) . . ?
C6 C11 C12 122.4(6) . . ?
C14 C12 C11 112.6(6) . . ?
C14 C12 C13 108.7(6) . . ?
C11 C12 C13 112.7(6) . . ?
C16 C15 C7 111.0(7) . . ?
C16 C15 C17 110.5(7) . . ?
C7 C15 C17 111.8(6) . . ?
C19 C18 C23 120.9(5) . . ?
C19 C18 N2 120.6(5) . . ?
C23 C18 N2 118.5(5) . . ?
C20 C19 C18 118.8(6) . . ?
C20 C19 C27 119.1(5) . . ?
C18 C19 C27 122.1(5) . . ?
C21 C20 C19 120.8(6) . . ?
C22 C21 C20 120.0(6) . . ?
C21 C22 C23 122.2(6) . . ?
C22 C23 C18 117.3(6) . . ?
C22 C23 C24 120.1(6) . . ?
C18 C23 C24 122.6(5) . . ?
C26A C24 C23 116.9(16) . . ?
C23 C24 C25 113.2(11) . . ?
C26A C24 C25A 113.9(19) . . ?
C23 C24 C25A 113(2) . . ?
C23 C24 C26 108.9(9) . . ?
C25 C24 C26 108.8(10) . . ?
C28 C27 C19 110.7(6) . . ?
C28 C27 C29 109.7(7) . . ?
C19 C27 C29 112.2(6) . . ?
O3 C30 C31 111.7(5) . . ?
O3 C30 C32 105.6(5) . . ?
C31 C30 C32 111.1(6) . . ?
O3 C30 C33 108.0(5) . . ?
C31 C30 C33 110.4(6) . . ?
C32 C30 C33 109.9(6) . . ?
O4 C34 C35 105.5(5) . . ?
O4 C34 C37 108.3(5) . . ?
C35 C34 C37 111.0(6) . . ?
O4 C34 C36 110.5(5) . . ?
C35 C34 C36 110.3(6) . . ?
C37 C34 C36 111.1(6) . . ?
N3 C39 C40 123.4(6) . . ?
N3 C39 C38 120.0(6) . . ?
C40 C39 C38 116.6(6) . . ?
C39 C40 C41 127.1(6) . . ?
N4 C41 C40 123.6(6) . . ?
N4 C41 C42 120.0(6) . . ?
C40 C41 C42 116.3(6) . . ?
C44 C43 C48 121.8(6) . . ?
C44 C43 N3 120.2(6) . . ?
C48 C43 N3 118.0(5) . . ?
C43 C44 C45 118.1(6) . . ?
C43 C44 C52 122.8(6) . . ?
C45 C44 C52 119.1(6) . . ?
C46 C45 C44 120.3(7) . . ?
C47 C46 C45 121.4(7) . . ?
C46 C47 C48 120.9(7) . . ?
C47 C48 C43 117.5(7) . . ?
C47 C48 C49 120.3(7) . . ?
C43 C48 C49 122.2(6) . . ?
C50 C49 C51 108.9(7) . . ?
C50 C49 C48 114.7(7) . . ?
C51 C49 C48 112.5(7) . . ?
C44 C52 C53 110.1(7) . . ?
C44 C52 C54 112.4(7) . . ?
C53 C52 C54 111.8(7) . . ?
C56 C55 C60 121.0(6) . . ?
C56 C55 N4 120.5(6) . . ?
C60 C55 N4 118.5(6) . . ?
C57 C56 C55 118.4(6) . . ?
C57 C56 C64 119.9(6) . . ?
C55 C56 C64 121.5(6) . . ?
C58 C57 C56 120.8(7) . . ?
C57 C58 C59 120.7(7) . . ?
C58 C59 C60 120.4(7) . . ?
C59 C60 C55 118.7(6) . . ?
C59 C60 C61 119.3(6) . . ?
C55 C60 C61 122.0(6) . . ?
C62 C61 C63 110.6(6) . . ?
C62 C61 C60 112.2(6) . . ?
C63 C61 C60 110.6(7) . . ?
C56 C64 C66 114.2(6) . . ?
C56 C64 C65 107.8(6) . . ?
C66 C64 C65 111.1(6) . . ?
O8 C67 C68 112.0(5) . . ?
O8 C67 C69 106.4(5) . . ?
C68 C67 C69 110.2(6) . . ?
O8 C67 C70 107.7(5) . . ?
C68 C67 C70 109.7(6) . . ?
C69 C67 C70 110.8(6) . . ?
O9 C71 C73 108.6(5) . . ?
O9 C71 C74 105.6(5) . . ?
C73 C71 C74 110.6(6) . . ?
O9 C71 C72 110.8(5) . . ?
C73 C71 C72 110.8(6) . . ?
C74 C71 C72 110.3(6) . . ?
C80 O11 C77 113.0(7) . . ?
O11 C77 C78 106.5(8) . . ?
C79 C78 C77 104.6(7) . . ?
C78 C79 C80 107.2(7) . . ?
O11 C80 C79 104.5(9) . . ?
C77A O11A C80A 114.2(12) . . ?
O11A C77A C78A 106.7(10) . . ?
C79A C78A C77A 102.4(11) . . ?
C78A C79A C80A 106.0(12) . . ?
O11A C80A C79A 103.0(12) . . ?
C80B O11B C77B 112.9(13) . . ?
O11B C77B C78B 105.6(11) . . ?
C79B C78B C77B 103.9(10) . . ?
C78B C79B C80B 107.3(11) . . ?
O11B C80B C79B 102.9(12) . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.059








_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
