# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_RMSO22
_database_code_depnum_ccdc_archive 'CCDC 1579613'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H62 Al Li N2 O3 Si4'
_chemical_formula_sum            'C24 H62 Al Li N2 O3 Si4'
_chemical_formula_weight         573.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1211(7)
_cell_length_b                   11.6571(5)
_cell_length_c                   16.3906(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.154(3)
_cell_angle_gamma                90
_cell_volume                     3653.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10447
_cell_measurement_temperature    151.4
_cell_measurement_theta_max      29.4255
_cell_measurement_theta_min      3.0145
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36740
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      151.4
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   75.00   1.0000   50.0300
omega____ theta____ kappa____ phi______ frames
    -       19.3443 -122.0000   62.0000 81

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   86.00   1.0000   50.0300
omega____ theta____ kappa____ phi______ frames
    -       19.3443   37.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -53.00   45.00   1.0000   50.0300
omega____ theta____ kappa____ phi______ frames
    -       19.3443  -37.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega   65.00   93.00   1.0000   50.0300
omega____ theta____ kappa____ phi______ frames
    -       19.3443 -151.0000 -124.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega  -87.00   -9.00   1.0000   50.0300
omega____ theta____ kappa____ phi______ frames
    -      -20.1256  142.0000 -125.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   89.00   1.0000   50.0300
omega____ theta____ kappa____ phi______ frames
    -       19.3443   77.0000   60.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0081787000
_diffrn_orient_matrix_UB_12      0.0553266000
_diffrn_orient_matrix_UB_13      -0.0152293000
_diffrn_orient_matrix_UB_21      0.0359904000
_diffrn_orient_matrix_UB_22      0.0148280000
_diffrn_orient_matrix_UB_23      0.0008226000
_diffrn_orient_matrix_UB_31      0.0037633000
_diffrn_orient_matrix_UB_32      -0.0204669000
_diffrn_orient_matrix_UB_33      -0.0405061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6410
_reflns_number_total             8703
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.01
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8703
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0540P)²+1.9900P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95319 0.04681
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C15-C16 = C15-C14 = C13-C14
 1.53 with sigma of 0.01
 C15A-C16A = C15A-C14A = C13A-C14A
 1.53 with sigma of 0.01
 C23-C24 = C23-C22 = C22-C21
 1.53 with sigma of 0.01
 C23A-C24A = C23A-C22A = C22A-C21A
 1.53 with sigma of 0.01
 C17-C18 = C18-C19 = C19-C20
 1.53 with sigma of 0.01
 C17A-C18A = C18A-C19A = C19A-C20A
 1.53 with sigma of 0.01
 O1-C13 = O1-C16 = O1-C13A = O1-C16A
 1.43 with sigma of 0.01
 O2-C17 = O2-C20 = O2-C17A = O2-C20A
 1.43 with sigma of 0.01
 O3-C21 = O3-C24 = O3-C21A = O3-C24A
 1.43 with sigma of 0.01
4. Rigid bond restraints
 O2, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O2 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O1 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O3 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
6. Others
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=1-FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(2)
 Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C22A)=
 Sof(H22C)=Sof(H22D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=1-FVAR(3)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C13A(H13C,H13D), C14A(H14C,
 H14D), C15A(H15C,H15D), C16A(H16C,H16D), C17A(H17C,H17D), C18A(H18C,H18D),
 C19A(H19C,H19D), C20A(H20C,H20D), C21A(H21C,H21D), C23A(H23C,H23D), C22A(H22C,
 H22D), C24A(H24C,H24D)
7.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C2(H2A,
 H2B,H2C), C7(H7A,H7B,H7C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C8(H8A,H8B,
 H8C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Li1 Li 0.7439(2) 0.2602(3) 0.3789(2) 0.0393(9) Uani 1 1 d . . . . .
Al1 Al 0.74683(3) 0.51946(6) 0.29198(4) 0.03003(15) Uani 1 1 d . . . . .
Si1 Si 0.90401(3) 0.53262(6) 0.26848(4) 0.04311(18) Uani 1 1 d . . . . .
Si2 Si 0.84395(3) 0.69169(5) 0.39263(4) 0.03241(15) Uani 1 1 d . . . . .
Si3 Si 0.64973(4) 0.70540(7) 0.22402(5) 0.0501(2) Uani 1 1 d . . . . .
Si4 Si 0.60068(4) 0.55667(7) 0.36220(6) 0.0599(2) Uani 1 1 d . . . . .
O1 O 0.81840(9) 0.23538(15) 0.45632(11) 0.0502(4) Uani 1 1 d D U . . .
O3 O 0.66569(10) 0.18803(16) 0.43102(11) 0.0534(5) Uani 1 1 d D U . . .
O2 O 0.75851(10) 0.16583(15) 0.28354(10) 0.0473(4) Uani 1 1 d D U . . .
N1 N 0.83268(9) 0.58735(15) 0.31985(10) 0.0294(4) Uani 1 1 d . . . . .
N2 N 0.66549(9) 0.60716(16) 0.30028(12) 0.0354(4) Uani 1 1 d . . . . .
C4 C 0.90907(15) 0.8038(2) 0.3611(2) 0.0585(7) Uani 1 1 d . . . . .
H4A H 0.9549 0.7680 0.3533 0.088 Uiso 1 1 calc GR . . . .
H4B H 0.9125 0.8627 0.4036 0.088 Uiso 1 1 calc GR . . . .
H4C H 0.8938 0.8393 0.3098 0.088 Uiso 1 1 calc GR . . . .
C5 C 0.76387(13) 0.7778(2) 0.41457(17) 0.0497(6) Uani 1 1 d . . . . .
H5A H 0.7475 0.8145 0.3642 0.075 Uiso 1 1 calc GR . . . .
H5B H 0.7749 0.8368 0.4552 0.075 Uiso 1 1 calc GR . . . .
H5C H 0.7272 0.7273 0.4358 0.075 Uiso 1 1 calc GR . . . .
C1 C 0.89308(14) 0.3781(2) 0.23919(17) 0.0508(7) Uani 1 1 d . . . . .
H1A H 0.8759 0.3345 0.2862 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.9382 0.3468 0.2218 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.8594 0.3721 0.1942 0.076 Uiso 1 1 calc GR . . . .
C6 C 0.87172(17) 0.6310(2) 0.49329(16) 0.0565(7) Uani 1 1 d . . . . .
H6A H 0.8357 0.5783 0.5132 0.085 Uiso 1 1 calc GR . . . .
H6B H 0.8781 0.6935 0.5326 0.085 Uiso 1 1 calc GR . . . .
H6C H 0.9159 0.5894 0.4868 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.9217(2) 0.6136(3) 0.1722(2) 0.0920(14) Uani 1 1 d . . . . .
H2A H 0.8810 0.6081 0.1359 0.138 Uiso 1 1 calc GR . . . .
H2B H 0.9627 0.5809 0.1450 0.138 Uiso 1 1 calc GR . . . .
H2C H 0.9307 0.6944 0.1852 0.138 Uiso 1 1 calc GR . . . .
C7 C 0.62009(17) 0.8491(2) 0.2610(2) 0.0658(9) Uani 1 1 d . . . . .
H7A H 0.5770 0.8403 0.2927 0.099 Uiso 1 1 calc GR . . . .
H7B H 0.6112 0.8994 0.2142 0.099 Uiso 1 1 calc GR . . . .
H7C H 0.6565 0.8830 0.2956 0.099 Uiso 1 1 calc GR . . . .
C3 C 0.98731(14) 0.5319(3) 0.3298(2) 0.0737(10) Uani 1 1 d . . . . .
H3A H 1.0010 0.6109 0.3424 0.110 Uiso 1 1 calc GR . . . .
H3B H 1.0244 0.4947 0.2983 0.110 Uiso 1 1 calc GR . . . .
H3C H 0.9799 0.4896 0.3808 0.110 Uiso 1 1 calc GR . . . .
C11 C 0.56729(18) 0.4141(3) 0.3266(3) 0.0933(13) Uani 1 1 d . . . . .
H11A H 0.5471 0.4221 0.2719 0.140 Uiso 1 1 calc GR . . . .
H11B H 0.5313 0.3866 0.3643 0.140 Uiso 1 1 calc GR . . . .
H11C H 0.6060 0.3590 0.3250 0.140 Uiso 1 1 calc GR . . . .
C8 C 0.7312(2) 0.7331(4) 0.1641(2) 0.0874(12) Uani 1 1 d . . . . .
H8A H 0.7693 0.7539 0.2014 0.131 Uiso 1 1 calc GR . . . .
H8B H 0.7229 0.7962 0.1257 0.131 Uiso 1 1 calc GR . . . .
H8C H 0.7440 0.6638 0.1337 0.131 Uiso 1 1 calc GR . . . .
C12 C 0.5219(2) 0.6536(4) 0.3667(4) 0.138(2) Uani 1 1 d . . . . .
H12A H 0.5351 0.7270 0.3915 0.208 Uiso 1 1 calc GR . . . .
H12B H 0.4853 0.6173 0.3995 0.208 Uiso 1 1 calc GR . . . .
H12C H 0.5042 0.6670 0.3113 0.208 Uiso 1 1 calc GR . . . .
C10 C 0.6310(2) 0.5413(3) 0.4700(2) 0.0878(13) Uani 1 1 d . . . . .
H10A H 0.6745 0.4970 0.4713 0.132 Uiso 1 1 calc GR . . . .
H10B H 0.5951 0.5014 0.5018 0.132 Uiso 1 1 calc GR . . . .
H10C H 0.6392 0.6175 0.4934 0.132 Uiso 1 1 calc GR . . . .
C9 C 0.5806(3) 0.6558(4) 0.1508(3) 0.1167(19) Uani 1 1 d . . . . .
H9A H 0.5953 0.5836 0.1255 0.175 Uiso 1 1 calc GR . . . .
H9B H 0.5737 0.7141 0.1085 0.175 Uiso 1 1 calc GR . . . .
H9C H 0.5367 0.6438 0.1803 0.175 Uiso 1 1 calc GR . . . .
C13 C 0.8344(7) 0.1256(11) 0.4920(13) 0.0541(19) Uani 0.688(6) 1 d D U P A 1
H13A H 0.8164 0.0618 0.4581 0.065 Uiso 0.688(6) 1 calc R . P A 1
H13B H 0.8152 0.1189 0.5479 0.065 Uiso 0.688(6) 1 calc R . P A 1
C14 C 0.9142(6) 0.1281(5) 0.4928(8) 0.0615(14) Uani 0.688(6) 1 d D U P A 1
H14A H 0.9318 0.1162 0.5491 0.074 Uiso 0.688(6) 1 calc R . P A 1
H14B H 0.9329 0.0662 0.4578 0.074 Uiso 0.688(6) 1 calc R . P A 1
C15 C 0.9377(2) 0.2432(4) 0.4614(4) 0.0621(12) Uani 0.688(6) 1 d D U P A 1
H15A H 0.9511 0.2389 0.4032 0.074 Uiso 0.688(6) 1 calc R . P A 1
H15B H 0.9778 0.2730 0.4935 0.074 Uiso 0.688(6) 1 calc R . P A 1
C16 C 0.8730(2) 0.3176(4) 0.4730(3) 0.0451(10) Uani 0.688(6) 1 d D U P A 1
H16A H 0.8700 0.3478 0.5294 0.054 Uiso 0.688(6) 1 calc R . P A 1
H16B H 0.8719 0.3822 0.4339 0.054 Uiso 0.688(6) 1 calc R . P A 1
C17 C 0.7240(6) 0.1863(11) 0.2061(5) 0.0541(18) Uani 0.680(11) 1 d D U P B 1
H17A H 0.7391 0.2609 0.1831 0.065 Uiso 0.680(11) 1 calc R . P B 1
H17B H 0.6726 0.1882 0.2135 0.065 Uiso 0.680(11) 1 calc R . P B 1
C18 C 0.7440(4) 0.0901(7) 0.1497(5) 0.0613(17) Uani 0.680(11) 1 d D U P B 1
H18A H 0.7450 0.1149 0.0919 0.074 Uiso 0.680(11) 1 calc R . P B 1
H18B H 0.7127 0.0230 0.1555 0.074 Uiso 0.680(11) 1 calc R . P B 1
C19 C 0.8181(3) 0.0657(8) 0.1833(4) 0.0594(16) Uani 0.680(11) 1 d D U P B 1
H19A H 0.8345 -0.0116 0.1671 0.071 Uiso 0.680(11) 1 calc R . P B 1
H19B H 0.8521 0.1238 0.1641 0.071 Uiso 0.680(11) 1 calc R . P B 1
C20 C 0.8073(5) 0.0736(8) 0.2742(5) 0.0514(16) Uani 0.680(11) 1 d D U P B 1
H20A H 0.7879 0.0011 0.2960 0.062 Uiso 0.680(11) 1 calc R . P B 1
H20B H 0.8518 0.0907 0.3026 0.062 Uiso 0.680(11) 1 calc R . P B 1
C21 C 0.6416(6) 0.0799(10) 0.3993(9) 0.072(2) Uani 0.515(5) 1 d D U P C 1
H21A H 0.6807 0.0242 0.3983 0.087 Uiso 0.515(5) 1 calc R . P C 1
H21B H 0.6241 0.0899 0.3429 0.087 Uiso 0.515(5) 1 calc R . P C 1
C22 C 0.5843(5) 0.0360(9) 0.4528(6) 0.074(2) Uani 0.515(5) 1 d D U P C 1
H22A H 0.5412 0.0214 0.4207 0.089 Uiso 0.515(5) 1 calc R . P C 1
H22B H 0.5984 -0.0358 0.4805 0.089 Uiso 0.515(5) 1 calc R . P C 1
C23 C 0.5732(4) 0.1294(5) 0.5125(4) 0.0607(12) Uani 0.515(5) 1 d D U P C 1
H23A H 0.5627 0.0976 0.5671 0.073 Uiso 0.515(5) 1 calc R . P C 1
H23B H 0.5339 0.1791 0.4953 0.073 Uiso 0.515(5) 1 calc R . P C 1
C24 C 0.6419(7) 0.1974(10) 0.5141(6) 0.069(2) Uani 0.515(5) 1 d D U P C 1
H24A H 0.6339 0.2784 0.5295 0.082 Uiso 0.515(5) 1 calc R . P C 1
H24B H 0.6760 0.1629 0.5526 0.082 Uiso 0.515(5) 1 calc R . P C 1
C13A C 0.8338(17) 0.132(3) 0.500(3) 0.0541(19) Uani 0.312(6) 1 d D . P A 2
H13C H 0.8050 0.0691 0.4771 0.065 Uiso 0.312(6) 1 calc R . P A 2
H13D H 0.8197 0.1424 0.5577 0.065 Uiso 0.312(6) 1 calc R . P A 2
C14A C 0.9106(15) 0.0955(13) 0.498(2) 0.0615(14) Uani 0.312(6) 1 d D . P A 2
H14C H 0.9240 0.0447 0.5439 0.074 Uiso 0.312(6) 1 calc R . P A 2
H14D H 0.9248 0.0616 0.4453 0.074 Uiso 0.312(6) 1 calc R . P A 2
C15A C 0.9349(5) 0.2186(10) 0.5091(8) 0.0621(12) Uani 0.312(6) 1 d D . P A 2
H15C H 0.9840 0.2277 0.4911 0.074 Uiso 0.312(6) 1 calc R . P A 2
H15D H 0.9314 0.2422 0.5670 0.074 Uiso 0.312(6) 1 calc R . P A 2
C16A C 0.8858(5) 0.2892(9) 0.4560(7) 0.0451(10) Uani 0.312(6) 1 d D . P A 2
H16C H 0.8822 0.3683 0.4776 0.054 Uiso 0.312(6) 1 calc R . P A 2
H16D H 0.9040 0.2932 0.3995 0.054 Uiso 0.312(6) 1 calc R . P A 2
C17A C 0.7163(12) 0.171(3) 0.2108(9) 0.0541(18) Uani 0.320(11) 1 d D . P B 2
H17C H 0.7055 0.2513 0.1954 0.065 Uiso 0.320(11) 1 calc R . P B 2
H17D H 0.6722 0.1277 0.2171 0.065 Uiso 0.320(11) 1 calc R . P B 2
C18A C 0.7647(9) 0.1145(14) 0.1488(12) 0.0613(17) Uani 0.320(11) 1 d D . P B 2
H18C H 0.7989 0.1704 0.1272 0.074 Uiso 0.320(11) 1 calc R . P B 2
H18D H 0.7375 0.0821 0.1027 0.074 Uiso 0.320(11) 1 calc R . P B 2
C19A C 0.8017(9) 0.0194(13) 0.1967(9) 0.0594(16) Uani 0.320(11) 1 d D . P B 2
H19C H 0.7707 -0.0469 0.2074 0.071 Uiso 0.320(11) 1 calc R . P B 2
H19D H 0.8451 -0.0068 0.1696 0.071 Uiso 0.320(11) 1 calc R . P B 2
C20A C 0.8163(10) 0.089(2) 0.2730(13) 0.0514(16) Uani 0.320(11) 1 d D . P B 2
H20C H 0.8210 0.0381 0.3209 0.062 Uiso 0.320(11) 1 calc R . P B 2
H20D H 0.8603 0.1330 0.2668 0.062 Uiso 0.320(11) 1 calc R . P B 2
C21A C 0.6233(7) 0.0956(10) 0.3996(8) 0.072(2) Uani 0.485(5) 1 d D . P C 2
H21C H 0.6495 0.0475 0.3604 0.087 Uiso 0.485(5) 1 calc R . P C 2
H21D H 0.5801 0.1245 0.3732 0.087 Uiso 0.485(5) 1 calc R . P C 2
C23A C 0.6138(4) 0.1136(5) 0.5480(4) 0.0607(12) Uani 0.485(5) 1 d D . P C 2
H23C H 0.6511 0.0896 0.5865 0.073 Uiso 0.485(5) 1 calc R . P C 2
H23D H 0.5691 0.1206 0.5778 0.073 Uiso 0.485(5) 1 calc R . P C 2
C22A C 0.6076(6) 0.0316(10) 0.4774(6) 0.074(2) Uani 0.485(5) 1 d D . P C 2
H22C H 0.5597 -0.0005 0.4751 0.089 Uiso 0.485(5) 1 calc R . P C 2
H22D H 0.6410 -0.0325 0.4843 0.089 Uiso 0.485(5) 1 calc R . P C 2
C24A C 0.6328(8) 0.2251(9) 0.5048(6) 0.069(2) Uani 0.485(5) 1 d D . P C 2
H24C H 0.5905 0.2711 0.4929 0.082 Uiso 0.485(5) 1 calc R . P C 2
H24D H 0.6653 0.2716 0.5384 0.082 Uiso 0.485(5) 1 calc R . P C 2
H H 0.7365(13) 0.412(2) 0.3521(15) 0.047(7) Uiso 1 1 d . . . . .
HA H 0.7507(13) 0.470(2) 0.2047(15) 0.049(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.926(4) . ?
Li1 O3 1.919(4) . ?
Li1 O2 1.932(4) . ?
Li1 H 1.83(3) . ?
Al1 N1 1.8776(18) . ?
Al1 N2 1.8664(19) . ?
Al1 H 1.61(3) . ?
Al1 HA 1.55(2) . ?
Si1 N1 1.7271(17) . ?
Si1 C1 1.876(3) . ?
Si1 C2 1.871(3) . ?
Si1 C3 1.882(3) . ?
Si2 N1 1.7168(18) . ?
Si2 C4 1.879(3) . ?
Si2 C5 1.867(3) . ?
Si2 C6 1.871(3) . ?
Si3 N2 1.721(2) . ?
Si3 C7 1.870(3) . ?
Si3 C8 1.872(4) . ?
Si3 C9 1.873(3) . ?
Si4 N2 1.708(2) . ?
Si4 C11 1.873(4) . ?
Si4 C12 1.885(4) . ?
Si4 C10 1.867(4) . ?
O1 C13 1.440(6) . ?
O1 C16 1.443(4) . ?
O1 C13A 1.433(9) . ?
O1 C16A 1.434(8) . ?
O3 C21 1.438(8) . ?
O3 C24 1.441(8) . ?
O3 C21A 1.442(8) . ?
O3 C24A 1.432(8) . ?
O2 C17 1.449(6) . ?
O2 C20 1.432(5) . ?
O2 C17A 1.440(9) . ?
O2 C20A 1.432(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.504(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.545(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.508(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.496(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.480(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.529(10) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.519(9) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.521(9) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.525(10) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.530(9) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.518(10) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.509(9) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C22A 1.506(8) . ?
C23A C24A 1.525(9) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?

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 Li1 O2 109.9(2) . . ?
O1 Li1 H 111.1(8) . . ?
O3 Li1 O1 102.5(2) . . ?
O3 Li1 O2 103.0(2) . . ?
O3 Li1 H 118.1(8) . . ?
O2 Li1 H 111.6(8) . . ?
N1 Al1 H 106.8(9) . . ?
N1 Al1 HA 109.9(9) . . ?
N2 Al1 N1 118.65(8) . . ?
N2 Al1 H 106.2(9) . . ?
N2 Al1 HA 108.4(9) . . ?
H Al1 HA 106.2(13) . . ?
N1 Si1 C1 113.08(10) . . ?
N1 Si1 C2 111.71(13) . . ?
N1 Si1 C3 114.18(12) . . ?
C1 Si1 C3 103.06(14) . . ?
C2 Si1 C1 106.81(16) . . ?
C2 Si1 C3 107.35(19) . . ?
N1 Si2 C4 112.57(12) . . ?
N1 Si2 C5 114.40(10) . . ?
N1 Si2 C6 112.31(11) . . ?
C5 Si2 C4 102.92(13) . . ?
C5 Si2 C6 105.33(14) . . ?
C6 Si2 C4 108.62(14) . . ?
N2 Si3 C7 114.41(13) . . ?
N2 Si3 C8 110.60(12) . . ?
N2 Si3 C9 112.42(17) . . ?
C7 Si3 C8 105.60(18) . . ?
C7 Si3 C9 105.67(16) . . ?
C8 Si3 C9 107.7(2) . . ?
N2 Si4 C11 111.58(16) . . ?
N2 Si4 C12 113.43(16) . . ?
N2 Si4 C10 111.82(14) . . ?
C11 Si4 C12 105.8(2) . . ?
C10 Si4 C11 108.32(18) . . ?
C10 Si4 C12 105.5(2) . . ?
C13 O1 Li1 123.8(8) . . ?
C13 O1 C16 111.1(8) . . ?
C16 O1 Li1 124.0(3) . . ?
C13A O1 Li1 127.3(19) . . ?
C13A O1 C16A 100.8(16) . . ?
C16A O1 Li1 126.5(5) . . ?
C21 O3 Li1 118.2(5) . . ?
C21 O3 C24 107.8(7) . . ?
C24 O3 Li1 129.5(5) . . ?
C21A O3 Li1 127.3(6) . . ?
C24A O3 Li1 126.0(5) . . ?
C24A O3 C21A 106.3(7) . . ?
C17 O2 Li1 123.3(4) . . ?
C20 O2 Li1 127.5(4) . . ?
C20 O2 C17 109.0(6) . . ?
C17A O2 Li1 124.4(10) . . ?
C20A O2 Li1 124.4(7) . . ?
C20A O2 C17A 110.9(12) . . ?
Si1 N1 Al1 114.63(10) . . ?
Si2 N1 Al1 125.16(10) . . ?
Si2 N1 Si1 120.17(10) . . ?
Si3 N2 Al1 117.12(11) . . ?
Si4 N2 Al1 117.42(11) . . ?
Si4 N2 Si3 122.32(11) . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C13 H13A 111.5 . . ?
O1 C13 H13B 111.5 . . ?
O1 C13 C14 101.4(8) . . ?
H13A C13 H13B 109.3 . . ?
C14 C13 H13A 111.5 . . ?
C14 C13 H13B 111.5 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 C13 108.3(7) . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C14 C15 C16 102.8(5) . . ?
H15A C15 H15B 109.1 . . ?
C16 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
O1 C16 C15 100.7(3) . . ?
O1 C16 H16A 111.6 . . ?
O1 C16 H16B 111.6 . . ?
C15 C16 H16A 111.6 . . ?
C15 C16 H16B 111.6 . . ?
H16A C16 H16B 109.4 . . ?
O2 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
O2 C17 C18 107.4(7) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C17 C18 H18A 112.0 . . ?
C17 C18 H18B 112.0 . . ?
C17 C18 C19 98.8(7) . . ?
H18A C18 H18B 109.7 . . ?
C19 C18 H18A 112.0 . . ?
C19 C18 H18B 112.0 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 C18 102.3(6) . . ?
C20 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
O2 C20 C19 104.0(6) . . ?
O2 C20 H20A 111.0 . . ?
O2 C20 H20B 111.0 . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
O3 C21 H21A 109.9 . . ?
O3 C21 H21B 109.9 . . ?
O3 C21 C22 108.8(8) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C23 C22 C21 104.0(7) . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C22 C23 C24 105.5(6) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
O3 C24 C23 102.5(7) . . ?
O3 C24 H24A 111.3 . . ?
O3 C24 H24B 111.3 . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
O1 C13A H13C 108.6 . . ?
O1 C13A H13D 108.6 . . ?
O1 C13A C14A 115(2) . . ?
H13C C13A H13D 107.6 . . ?
C14A C13A H13C 108.6 . . ?
C14A C13A H13D 108.6 . . ?
C13A C14A H14C 113.3 . . ?
C13A C14A H14D 113.3 . . ?
H14C C14A H14D 110.7 . . ?
C15A C14A C13A 92(2) . . ?
C15A C14A H14C 113.3 . . ?
C15A C14A H14D 113.3 . . ?
C14A C15A H15C 110.8 . . ?
C14A C15A H15D 110.8 . . ?
C14A C15A C16A 104.7(13) . . ?
H15C C15A H15D 108.9 . . ?
C16A C15A H15C 110.8 . . ?
C16A C15A H15D 110.8 . . ?
O1 C16A C15A 108.4(8) . . ?
O1 C16A H16C 110.0 . . ?
O1 C16A H16D 110.0 . . ?
C15A C16A H16C 110.0 . . ?
C15A C16A H16D 110.0 . . ?
H16C C16A H16D 108.4 . . ?
O2 C17A H17C 111.5 . . ?
O2 C17A H17D 111.5 . . ?
O2 C17A C18A 101.2(14) . . ?
H17C C17A H17D 109.3 . . ?
C18A C17A H17C 111.5 . . ?
C18A C17A H17D 111.5 . . ?
C17A C18A H18C 110.8 . . ?
C17A C18A H18D 110.8 . . ?
C17A C18A C19A 104.6(16) . . ?
H18C C18A H18D 108.9 . . ?
C19A C18A H18C 110.8 . . ?
C19A C18A H18D 110.8 . . ?
C18A C19A H19C 112.4 . . ?
C18A C19A H19D 112.4 . . ?
H19C C19A H19D 110.0 . . ?
C20A C19A C18A 96.8(14) . . ?
C20A C19A H19C 112.4 . . ?
C20A C19A H19D 112.4 . . ?
O2 C20A C19A 107.0(11) . . ?
O2 C20A H20C 110.3 . . ?
O2 C20A H20D 110.3 . . ?
C19A C20A H20C 110.3 . . ?
C19A C20A H20D 110.3 . . ?
H20C C20A H20D 108.6 . . ?
O3 C21A H21C 111.7 . . ?
O3 C21A H21D 111.7 . . ?
O3 C21A C22A 100.4(9) . . ?
H21C C21A H21D 109.5 . . ?
C22A C21A H21C 111.7 . . ?
C22A C21A H21D 111.7 . . ?
H23C C23A H23D 109.3 . . ?
C22A C23A H23C 111.4 . . ?
C22A C23A H23D 111.4 . . ?
C22A C23A C24A 101.7(7) . . ?
C24A C23A H23C 111.4 . . ?
C24A C23A H23D 111.4 . . ?
C21A C22A H22C 109.9 . . ?
C21A C22A H22D 109.9 . . ?
C23A C22A C21A 108.7(9) . . ?
C23A C22A H22C 109.9 . . ?
C23A C22A H22D 109.9 . . ?
H22C C22A H22D 108.3 . . ?
O3 C24A C23A 103.9(7) . . ?
O3 C24A H24C 111.0 . . ?
O3 C24A H24D 111.0 . . ?
C23A C24A H24C 111.0 . . ?
C23A C24A H24D 111.0 . . ?
H24C C24A H24D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Li1 O1 C13 C14 140.7(9) . . . . ?
Li1 O1 C16 C15 -127.7(4) . . . . ?
Li1 O1 C13A C14A 132(3) . . . . ?
Li1 O1 C16A C15A -161.9(7) . . . . ?
Li1 O3 C21 C22 175.8(7) . . . . ?
Li1 O3 C24 C23 174.0(4) . . . . ?
Li1 O3 C21A C22A 145.0(6) . . . . ?
Li1 O3 C24A C23A -142.9(6) . . . . ?
Li1 O2 C17 C18 -175.4(5) . . . . ?
Li1 O2 C20 C19 -156.8(5) . . . . ?
Li1 O2 C17A C18A 160.7(10) . . . . ?
Li1 O2 C20A C19A 171.4(11) . . . . ?
O1 C13 C14 C15 3.1(17) . . . . ?
O1 C13A C14A C15A 41(4) . . . . ?
O3 C21 C22 C23 4.4(13) . . . . ?
O3 C21A C22A C23A 24.2(12) . . . . ?
O2 C17 C18 C19 -31.6(11) . . . . ?
O2 C17A C18A C19A 37(2) . . . . ?
N1 Al1 N2 Si3 77.34(13) . . . . ?
N1 Al1 N2 Si4 -122.18(11) . . . . ?
N2 Al1 N1 Si1 -150.95(10) . . . . ?
N2 Al1 N1 Si2 31.52(16) . . . . ?
C4 Si2 N1 Al1 -140.78(14) . . . . ?
C4 Si2 N1 Si1 41.83(16) . . . . ?
C5 Si2 N1 Al1 -23.75(17) . . . . ?
C5 Si2 N1 Si1 158.86(13) . . . . ?
C1 Si1 N1 Al1 -29.60(15) . . . . ?
C1 Si1 N1 Si2 148.05(13) . . . . ?
C6 Si2 N1 Al1 96.25(16) . . . . ?
C6 Si2 N1 Si1 -81.14(16) . . . . ?
C2 Si1 N1 Al1 90.92(18) . . . . ?
C2 Si1 N1 Si2 -91.4(2) . . . . ?
C7 Si3 N2 Al1 -135.61(14) . . . . ?
C7 Si3 N2 Si4 64.94(18) . . . . ?
C3 Si1 N1 Al1 -147.03(14) . . . . ?
C3 Si1 N1 Si2 30.63(18) . . . . ?
C11 Si4 N2 Al1 -61.44(18) . . . . ?
C11 Si4 N2 Si3 97.96(18) . . . . ?
C8 Si3 N2 Al1 -16.5(2) . . . . ?
C8 Si3 N2 Si4 -175.99(18) . . . . ?
C12 Si4 N2 Al1 179.2(2) . . . . ?
C12 Si4 N2 Si3 -21.4(3) . . . . ?
C10 Si4 N2 Al1 60.06(17) . . . . ?
C10 Si4 N2 Si3 -140.55(16) . . . . ?
C9 Si3 N2 Al1 103.8(2) . . . . ?
C9 Si3 N2 Si4 -55.6(2) . . . . ?
C13 O1 C16 C15 40.8(10) . . . . ?
C13 O1 C13A C14A 75(17) . . . . ?
C13 O1 C16A C15A -12.8(13) . . . . ?
C13 C14 C15 C16 20.1(13) . . . . ?
C14 C15 C16 O1 -35.1(7) . . . . ?
C16 O1 C13 C14 -27.8(16) . . . . ?
C16 O1 C13A C14A -42(4) . . . . ?
C16 O1 C16A C15A 108(2) . . . . ?
C17 O2 C20 C19 18.2(10) . . . . ?
C17 O2 C17A C18A 74(7) . . . . ?
C17 O2 C20A C19A -24(2) . . . . ?
C17 C18 C19 C20 41.7(11) . . . . ?
C18 C19 C20 O2 -37.8(11) . . . . ?
C20 O2 C17 C18 9.3(11) . . . . ?
C20 O2 C17A C18A -24(2) . . . . ?
C20 O2 C20A C19A 60(6) . . . . ?
C21 O3 C24 C23 -30.8(12) . . . . ?
C21 O3 C21A C22A 86(4) . . . . ?
C21 O3 C24A C23A 30.0(14) . . . . ?
C21 C22 C23 C24 -23.0(11) . . . . ?
C22 C23 C24 O3 33.5(10) . . . . ?
C24 O3 C21 C22 17.4(14) . . . . ?
C24 O3 C21A C22A -25.8(12) . . . . ?
C24 O3 C24A C23A -35(3) . . . . ?
C13A O1 C13 C14 -92(18) . . . . ?
C13A O1 C16 C15 47(2) . . . . ?
C13A O1 C16A C15A -7(2) . . . . ?
C13A C14A C15A C16A -40(2) . . . . ?
C14A C15A C16A O1 33.2(17) . . . . ?
C16A O1 C13 C14 -9.5(15) . . . . ?
C16A O1 C16 C15 -23.5(16) . . . . ?
C16A O1 C13A C14A -23(4) . . . . ?
C17A O2 C17 C18 -76(8) . . . . ?
C17A O2 C20 C19 28.3(16) . . . . ?
C17A O2 C20A C19A -14(3) . . . . ?
C17A C18A C19A C20A -43(2) . . . . ?
C18A C19A C20A O2 35(2) . . . . ?
C20A O2 C17 C18 19.9(16) . . . . ?
C20A O2 C20 C19 -81(7) . . . . ?
C20A O2 C17A C18A -14(3) . . . . ?
C21A O3 C21 C22 -55(4) . . . . ?
C21A O3 C24 C23 -15.4(11) . . . . ?
C21A O3 C24A C23A 43.8(13) . . . . ?
C22A C23A C24A O3 -25.8(12) . . . . ?
C24A O3 C21 C22 2.3(15) . . . . ?
C24A O3 C24 C23 90(4) . . . . ?
C24A O3 C21A C22A -41.8(12) . . . . ?
C24A C23A C22A C21A 0.6(12) . . . . ?

_olex2_submission_original_sample_id RMSO22
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95319
2 0.04681
####################################################################### 
# 
# 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_VP1706
_database_code_depnum_ccdc_archive 'CCDC 1579619'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H66 Al Li N2 O4 Si4'
_chemical_formula_weight         713.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
O O 0.0492 0.0322 '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'
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'

_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                   11.2443(6)
_cell_length_b                   13.0965(8)
_cell_length_c                   16.3279(10)
_cell_angle_alpha                77.340(5)
_cell_angle_beta                 72.377(5)
_cell_angle_gamma                67.344(6)
_cell_volume                     2100.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9435
_cell_measurement_theta_max      72.9000
_cell_measurement_theta_min      4.3860

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_exptl_absorpt_coefficient_mu    1.787
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18846
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.682
_diffrn_reflns_theta_max         74.246
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8238
_reflns_number_gt                7082
_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       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL
_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)+(0.0827P)²+0.6997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8238
_refine_ls_number_parameters     453
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.69914(5) 0.29771(5) 0.75482(4) 0.02311(14) Uani 1 1 d . . . . .
Li1 Li 0.7302(3) 0.0770(3) 0.7519(2) 0.0293(7) Uani 1 1 d . . . . .
Si1 Si 0.48163(6) 0.52264(5) 0.70866(4) 0.03348(15) Uani 1 1 d . . . . .
Si2 Si 0.39760(5) 0.35802(5) 0.84735(4) 0.03039(15) Uani 1 1 d . . . . .
Si3 Si 0.80773(6) 0.44533(5) 0.81535(4) 0.03074(15) Uani 1 1 d . . . . .
Si4 Si 0.97468(6) 0.32865(5) 0.66070(4) 0.03088(15) Uani 1 1 d . . . . .
O1 O 0.73337(14) 0.17240(12) 0.82858(9) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.71609(14) 0.21781(11) 0.67329(9) 0.0266(3) Uani 1 1 d . . . . .
O3 O 0.58523(15) 0.01016(13) 0.77767(10) 0.0336(3) Uani 1 1 d . U . . .
O4 O 0.88268(15) -0.05696(12) 0.72224(11) 0.0340(3) Uani 1 1 d . U . . .
N1 N 0.52526(16) 0.39872(14) 0.77563(11) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.82719(17) 0.36173(14) 0.73990(11) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.6251(3) 0.5413(2) 0.61886(17) 0.0436(5) Uani 1 1 d . . . . .
H1A H 0.7043 0.5172 0.6414 0.065 Uiso 1 1 calc R U . . .
H1B H 0.6037 0.6200 0.5952 0.065 Uiso 1 1 calc R U . . .
H1C H 0.6422 0.4963 0.5731 0.065 Uiso 1 1 calc R U . . .
C2 C 0.4110(3) 0.6493(2) 0.7684(2) 0.0476(6) Uani 1 1 d . . . . .
H2A H 0.3181 0.6599 0.7986 0.071 Uiso 1 1 calc R U . . .
H2B H 0.4159 0.7150 0.7270 0.071 Uiso 1 1 calc R U . . .
H2C H 0.4623 0.6386 0.8105 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3534(3) 0.5341(2) 0.65172(18) 0.0446(6) Uani 1 1 d . . . . .
H3A H 0.3888 0.4739 0.6150 0.067 Uiso 1 1 calc R U . . .
H3B H 0.3316 0.6061 0.6158 0.067 Uiso 1 1 calc R U . . .
H3C H 0.2730 0.5283 0.6947 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2448(2) 0.4774(2) 0.88844(17) 0.0420(5) Uani 1 1 d . . . . .
H4A H 0.2687 0.5239 0.9159 0.063 Uiso 1 1 calc R U . . .
H4B H 0.1793 0.4483 0.9309 0.063 Uiso 1 1 calc R U . . .
H4C H 0.2069 0.5223 0.8400 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3454(2) 0.2731(2) 0.79608(18) 0.0400(5) Uani 1 1 d . . . . .
H5A H 0.3116 0.3181 0.7462 0.060 Uiso 1 1 calc R U . . .
H5B H 0.2754 0.2490 0.8383 0.060 Uiso 1 1 calc R U . . .
H5C H 0.4218 0.2075 0.7769 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4436(2) 0.2725(2) 0.94847(16) 0.0399(5) Uani 1 1 d . . . . .
H6A H 0.5149 0.2022 0.9339 0.060 Uiso 1 1 calc R U . . .
H6B H 0.3659 0.2571 0.9881 0.060 Uiso 1 1 calc R U . . .
H6C H 0.4742 0.3137 0.9763 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6698(2) 0.4400(2) 0.91371(16) 0.0384(5) Uani 1 1 d . . . . .
H7A H 0.5876 0.4574 0.8960 0.058 Uiso 1 1 calc R U . . .
H7B H 0.6571 0.4945 0.9510 0.058 Uiso 1 1 calc R U . . .
H7C H 0.6926 0.3652 0.9456 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7694(3) 0.5973(2) 0.7725(2) 0.0471(6) Uani 1 1 d . . . . .
H8A H 0.8385 0.6058 0.7206 0.071 Uiso 1 1 calc R U . . .
H8B H 0.7668 0.6385 0.8168 0.071 Uiso 1 1 calc R U . . .
H8C H 0.6831 0.6266 0.7579 0.071 Uiso 1 1 calc R U . . .
C9 C 0.9604(2) 0.4042(2) 0.85705(17) 0.0421(5) Uani 1 1 d . . . . .
H9A H 0.9849 0.3254 0.8808 0.063 Uiso 1 1 calc R U . . .
H9B H 0.9421 0.4500 0.9025 0.063 Uiso 1 1 calc R U . . .
H9C H 1.0336 0.4157 0.8095 0.063 Uiso 1 1 calc R U . . .
C10 C 1.0415(3) 0.4463(2) 0.62115(18) 0.0472(6) Uani 1 1 d . . . . .
H10A H 0.9746 0.5118 0.5993 0.071 Uiso 1 1 calc R U . . .
H10B H 1.1221 0.4242 0.5745 0.071 Uiso 1 1 calc R U . . .
H10C H 1.0628 0.4644 0.6689 0.071 Uiso 1 1 calc R U . . .
C11 C 1.1088(2) 0.2063(2) 0.69940(17) 0.0399(5) Uani 1 1 d . . . . .
H11A H 1.1205 0.2208 0.7523 0.060 Uiso 1 1 calc R U . . .
H11B H 1.1922 0.1946 0.6546 0.060 Uiso 1 1 calc R U . . .
H11C H 1.0839 0.1396 0.7114 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9599(2) 0.2926(2) 0.56016(14) 0.0386(5) Uani 1 1 d . . . . .
H12A H 0.9333 0.2266 0.5743 0.058 Uiso 1 1 calc R U . . .
H12B H 1.0458 0.2771 0.5177 0.058 Uiso 1 1 calc R U . . .
H12C H 0.8929 0.3554 0.5359 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8003(2) 0.15001(18) 0.89475(13) 0.0303(4) Uani 1 1 d . . . . .
H13A H 0.7344 0.1745 0.9490 0.036 Uiso 1 1 calc R U . . .
H13B H 0.8608 0.1935 0.8785 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8799(2) 0.02713(18) 0.91041(13) 0.0286(4) Uani 1 1 d . . . . .
C15 C 1.0181(2) -0.0099(2) 0.89187(15) 0.0361(5) Uani 1 1 d . . . . .
H15 H 1.0630 0.0424 0.8690 0.043 Uiso 1 1 calc R U . . .
C16 C 1.0909(2) -0.1218(2) 0.90638(16) 0.0414(5) Uani 1 1 d . . . . .
H16 H 1.1851 -0.1458 0.8931 0.050 Uiso 1 1 calc R U . . .
C17 C 1.0271(3) -0.1986(2) 0.94004(16) 0.0424(5) Uani 1 1 d . . . . .
H17 H 1.0769 -0.2756 0.9495 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8896(3) -0.1623(2) 0.95988(18) 0.0459(6) Uani 1 1 d . . . . .
H18 H 0.8449 -0.2145 0.9838 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8167(2) -0.0498(2) 0.94491(16) 0.0376(5) Uani 1 1 d . . . . .
H19 H 0.7225 -0.0258 0.9586 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6516(2) 0.26169(18) 0.60507(14) 0.0344(5) Uani 1 1 d . . . . .
H20A H 0.6933 0.3132 0.5640 0.041 Uiso 1 1 calc R U . . .
H20B H 0.5575 0.3054 0.6288 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6567(2) 0.17394(18) 0.55643(13) 0.0317(4) Uani 1 1 d . . . . .
C22 C 0.5571(3) 0.1978(2) 0.51471(15) 0.0388(5) Uani 1 1 d . . . . .
H22 H 0.4854 0.2666 0.5200 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5607(3) 0.1225(3) 0.46529(18) 0.0524(7) Uani 1 1 d . . . . .
H23 H 0.4930 0.1409 0.4356 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6617(3) 0.0218(3) 0.45931(18) 0.0556(7) Uani 1 1 d . . . . .
H24 H 0.6635 -0.0302 0.4261 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7599(3) -0.0040(2) 0.50109(16) 0.0461(6) Uani 1 1 d . . . . .
H25 H 0.8294 -0.0742 0.4971 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7590(2) 0.0721(2) 0.54978(15) 0.0383(5) Uani 1 1 d . . . . .
H26 H 0.8282 0.0541 0.5781 0.046 Uiso 1 1 calc R U . . .
C27 C 0.519(4) 0.005(3) 0.716(3) 0.0400(12) Uani 0.252(6) 1 d D U P A 1
H27A H 0.5832 -0.0178 0.6612 0.048 Uiso 0.252(6) 1 calc R U P A 1
H27B H 0.4507 0.0780 0.7047 0.048 Uiso 0.252(6) 1 calc R U P A 1
C28 C 0.4570(12) -0.0826(10) 0.7636(6) 0.0376(8) Uani 0.252(6) 1 d D U P A 1
H28A H 0.5240 -0.1586 0.7627 0.045 Uiso 0.252(6) 1 calc R U P A 1
H28B H 0.3849 -0.0791 0.7390 0.045 Uiso 0.252(6) 1 calc R U P A 1
C29 C 0.4035(14) -0.0467(12) 0.8546(7) 0.0482(10) Uani 0.252(6) 1 d D U P A 1
H29A H 0.3197 0.0180 0.8599 0.058 Uiso 0.252(6) 1 calc R U P A 1
H29B H 0.3908 -0.1085 0.8996 0.058 Uiso 0.252(6) 1 calc R U P A 1
C30 C 0.521(2) -0.016(2) 0.857(2) 0.0393(12) Uani 0.252(6) 1 d D U P A 1
H30A H 0.4876 0.0481 0.8901 0.047 Uiso 0.252(6) 1 calc R U P A 1
H30B H 0.5819 -0.0796 0.8857 0.047 Uiso 0.252(6) 1 calc R U P A 1
C31 C 0.8759(12) -0.1648(19) 0.7309(10) 0.0474(11) Uani 0.705(6) 1 d D U P B 1
H31A H 0.8302 -0.1679 0.6888 0.057 Uiso 0.705(6) 1 calc R U P B 1
H31B H 0.8260 -0.1836 0.7899 0.057 Uiso 0.705(6) 1 calc R U P B 1
C32 C 1.0192(4) -0.2473(3) 0.7135(3) 0.0463(10) Uani 0.705(6) 1 d D U P B 1
H32A H 1.0522 -0.2734 0.7668 0.056 Uiso 0.705(6) 1 calc R U P B 1
H32B H 1.0275 -0.3123 0.6878 0.056 Uiso 0.705(6) 1 calc R U P B 1
C33 C 1.0901(5) -0.1742(4) 0.6497(3) 0.0496(12) Uani 0.705(6) 1 d D U P B 1
H33A H 1.0790 -0.1679 0.5906 0.059 Uiso 0.705(6) 1 calc R U P B 1
H33B H 1.1859 -0.2023 0.6482 0.059 Uiso 0.705(6) 1 calc R U P B 1
C34 C 1.0176(11) -0.0632(5) 0.6880(5) 0.0340(13) Uani 0.705(6) 1 d D U P B 1
H34A H 1.0564 -0.0611 0.7342 0.041 Uiso 0.705(6) 1 calc R U P B 1
H34B H 1.0240 -0.0002 0.6426 0.041 Uiso 0.705(6) 1 calc R U P B 1
C27A C 0.5265(11) -0.0132(7) 0.7195(9) 0.0400(12) Uani 0.748(6) 1 d D . P A 2
H27C H 0.5893 -0.0783 0.6893 0.048 Uiso 0.748(6) 1 calc R U P A 2
H27D H 0.5027 0.0518 0.6757 0.048 Uiso 0.748(6) 1 calc R U P A 2
C28A C 0.4033(4) -0.0371(3) 0.7753(2) 0.0376(8) Uani 0.748(6) 1 d D . P A 2
H28C H 0.3272 0.0324 0.7884 0.045 Uiso 0.748(6) 1 calc R U P A 2
H28D H 0.3780 -0.0834 0.7477 0.045 Uiso 0.748(6) 1 calc R U P A 2
C29A C 0.4511(5) -0.1002(4) 0.8553(2) 0.0482(10) Uani 0.748(6) 1 d D . P A 2
H29C H 0.3753 -0.0968 0.9064 0.058 Uiso 0.748(6) 1 calc R U P A 2
H29D H 0.5038 -0.1792 0.8471 0.058 Uiso 0.748(6) 1 calc R U P A 2
C30A C 0.5361(7) -0.0405(5) 0.8656(6) 0.0393(12) Uani 0.748(6) 1 d D . P A 2
H30C H 0.4829 0.0177 0.9049 0.047 Uiso 0.748(6) 1 calc R U P A 2
H30D H 0.6112 -0.0936 0.8897 0.047 Uiso 0.748(6) 1 calc R U P A 2
C31A C 0.882(3) -0.173(5) 0.732(2) 0.0474(11) Uani 0.295(6) 1 d D . P B 2
H31C H 0.8055 -0.1751 0.7156 0.057 Uiso 0.295(6) 1 calc R U P B 2
H31D H 0.8829 -0.2103 0.7919 0.057 Uiso 0.295(6) 1 calc R U P B 2
C32A C 1.0137(9) -0.2242(8) 0.6677(8) 0.0463(10) Uani 0.295(6) 1 d D . P B 2
H32C H 1.0474 -0.3065 0.6794 0.056 Uiso 0.295(6) 1 calc R U P B 2
H32D H 1.0046 -0.2024 0.6073 0.056 Uiso 0.295(6) 1 calc R U P B 2
C33A C 1.1035(12) -0.1734(10) 0.6856(9) 0.0496(12) Uani 0.295(6) 1 d D . P B 2
H33C H 1.1912 -0.1908 0.6437 0.059 Uiso 0.295(6) 1 calc R U P B 2
H33D H 1.1154 -0.1963 0.7453 0.059 Uiso 0.295(6) 1 calc R U P B 2
C34A C 1.017(3) -0.0510(13) 0.6719(17) 0.0340(13) Uani 0.295(6) 1 d D . P B 2
H34C H 1.0434 -0.0023 0.6961 0.041 Uiso 0.295(6) 1 calc R U P B 2
H34D H 1.0194 -0.0249 0.6099 0.041 Uiso 0.295(6) 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 O2 1.7907(14) . ?
Al1 O1 1.7943(15) . ?
Al1 N2 1.8610(17) . ?
Al1 N1 1.8682(17) . ?
Li1 O4 1.951(4) . ?
Li1 O1 1.968(4) . ?
Li1 O2 1.983(4) . ?
Li1 O3 2.031(4) . ?
Si1 N1 1.7331(18) . ?
Si1 C1 1.878(3) . ?
Si1 C3 1.884(3) . ?
Si1 C2 1.886(2) . ?
Si2 N1 1.7361(18) . ?
Si2 C5 1.869(2) . ?
Si2 C6 1.873(3) . ?
Si2 C4 1.881(2) . ?
Si3 N2 1.7342(17) . ?
Si3 C7 1.875(2) . ?
Si3 C9 1.880(2) . ?
Si3 C8 1.883(3) . ?
Si4 N2 1.7332(17) . ?
Si4 C12 1.873(2) . ?
Si4 C11 1.874(2) . ?
Si4 C10 1.876(2) . ?
O1 C13 1.415(2) . ?
O2 C20 1.409(2) . ?
O3 C30 1.32(3) . ?
O3 C27 1.44(5) . ?
O3 C27A 1.447(17) . ?
O3 C30A 1.481(8) . ?
O4 C31 1.42(3) . ?
O4 C34 1.425(12) . ?
O4 C31A 1.50(7) . ?
O4 C34A 1.51(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.377(3) . ?
C14 C15 1.393(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.509(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.383(3) . ?
C21 C26 1.385(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.522(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.530(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.529(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.536(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.512(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C27A C28A 1.514(7) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.513(5) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A C30A 1.512(5) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C32A 1.532(10) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.526(9) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.530(10) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?

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 Al1 O1 89.49(7) . . ?
O2 Al1 N2 118.31(8) . . ?
O1 Al1 N2 109.15(7) . . ?
O2 Al1 N1 107.04(7) . . ?
O1 Al1 N1 117.13(8) . . ?
N2 Al1 N1 113.78(8) . . ?
O4 Li1 O1 119.8(2) . . ?
O4 Li1 O2 119.50(18) . . ?
O1 Li1 O2 79.38(14) . . ?
O4 Li1 O3 97.97(16) . . ?
O1 Li1 O3 122.72(18) . . ?
O2 Li1 O3 119.29(19) . . ?
N1 Si1 C1 113.04(10) . . ?
N1 Si1 C3 113.20(11) . . ?
C1 Si1 C3 104.40(13) . . ?
N1 Si1 C2 112.91(11) . . ?
C1 Si1 C2 106.46(13) . . ?
C3 Si1 C2 106.13(12) . . ?
N1 Si2 C5 110.93(10) . . ?
N1 Si2 C6 113.30(9) . . ?
C5 Si2 C6 107.12(12) . . ?
N1 Si2 C4 114.00(11) . . ?
C5 Si2 C4 107.29(11) . . ?
C6 Si2 C4 103.65(12) . . ?
N2 Si3 C7 113.07(9) . . ?
N2 Si3 C9 112.64(10) . . ?
C7 Si3 C9 105.47(11) . . ?
N2 Si3 C8 113.80(11) . . ?
C7 Si3 C8 105.46(12) . . ?
C9 Si3 C8 105.65(12) . . ?
N2 Si4 C12 113.76(10) . . ?
N2 Si4 C11 112.14(10) . . ?
C12 Si4 C11 106.11(11) . . ?
N2 Si4 C10 113.17(10) . . ?
C12 Si4 C10 104.09(12) . . ?
C11 Si4 C10 106.91(12) . . ?
C13 O1 Al1 125.85(13) . . ?
C13 O1 Li1 132.53(16) . . ?
Al1 O1 Li1 95.33(12) . . ?
C20 O2 Al1 123.54(12) . . ?
C20 O2 Li1 129.53(17) . . ?
Al1 O2 Li1 94.92(12) . . ?
C30 O3 C27 109.2(12) . . ?
C27A O3 C30A 107.6(4) . . ?
C30 O3 Li1 123.5(8) . . ?
C27 O3 Li1 126.1(8) . . ?
C27A O3 Li1 130.2(3) . . ?
C30A O3 Li1 121.5(2) . . ?
C31 O4 C34 108.9(5) . . ?
C31A O4 C34A 110.6(11) . . ?
C31 O4 Li1 124.8(4) . . ?
C34 O4 Li1 126.3(3) . . ?
C31A O4 Li1 127.2(10) . . ?
C34A O4 Li1 121.6(6) . . ?
Si1 N1 Si2 117.56(10) . . ?
Si1 N1 Al1 120.90(10) . . ?
Si2 N1 Al1 120.13(10) . . ?
Si4 N2 Si3 118.13(10) . . ?
Si4 N2 Al1 122.53(10) . . ?
Si3 N2 Al1 118.92(10) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 112.09(16) . . ?
O1 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
O1 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C19 C14 C15 118.6(2) . . ?
C19 C14 C13 120.6(2) . . ?
C15 C14 C13 120.8(2) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.6(2) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O2 C20 C21 113.64(18) . . ?
O2 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
O2 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 C20 118.5(2) . . ?
C26 C21 C20 122.6(2) . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.6(2) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
O3 C27 C28 102(3) . . ?
O3 C27 H27A 111.4 . . ?
C28 C27 H27A 111.4 . . ?
O3 C27 H27B 111.4 . . ?
C28 C27 H27B 111.4 . . ?
H27A C27 H27B 109.3 . . ?
C27 C28 C29 100(2) . . ?
C27 C28 H28A 111.7 . . ?
C29 C28 H28A 111.7 . . ?
C27 C28 H28B 111.7 . . ?
C29 C28 H28B 111.7 . . ?
H28A C28 H28B 109.5 . . ?
C30 C29 C28 97.6(15) . . ?
C30 C29 H29A 112.2 . . ?
C28 C29 H29A 112.2 . . ?
C30 C29 H29B 112.2 . . ?
C28 C29 H29B 112.2 . . ?
H29A C29 H29B 109.8 . . ?
O3 C30 C29 111.0(18) . . ?
O3 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
O3 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O4 C31 C32 107.3(15) . . ?
O4 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O4 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 C31 100.4(10) . . ?
C33 C32 H32A 111.7 . . ?
C31 C32 H32A 111.7 . . ?
C33 C32 H32B 111.7 . . ?
C31 C32 H32B 111.7 . . ?
H32A C32 H32B 109.5 . . ?
C32 C33 C34 101.0(5) . . ?
C32 C33 H33A 111.6 . . ?
C34 C33 H33A 111.6 . . ?
C32 C33 H33B 111.6 . . ?
C34 C33 H33B 111.6 . . ?
H33A C33 H33B 109.4 . . ?
O4 C34 C33 105.8(7) . . ?
O4 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
O4 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
O3 C27A C28A 106.2(9) . . ?
O3 C27A H27C 110.5 . . ?
C28A C27A H27C 110.5 . . ?
O3 C27A H27D 110.5 . . ?
C28A C27A H27D 110.5 . . ?
H27C C27A H27D 108.7 . . ?
C29A C28A C27A 100.7(7) . . ?
C29A C28A H28C 111.6 . . ?
C27A C28A H28C 111.6 . . ?
C29A C28A H28D 111.6 . . ?
C27A C28A H28D 111.6 . . ?
H28C C28A H28D 109.4 . . ?
C30A C29A C28A 103.8(3) . . ?
C30A C29A H29C 111.0 . . ?
C28A C29A H29C 111.0 . . ?
C30A C29A H29D 111.0 . . ?
C28A C29A H29D 111.0 . . ?
H29C C29A H29D 109.0 . . ?
O3 C30A C29A 105.7(5) . . ?
O3 C30A H30C 110.6 . . ?
C29A C30A H30C 110.6 . . ?
O3 C30A H30D 110.6 . . ?
C29A C30A H30D 110.6 . . ?
H30C C30A H30D 108.7 . . ?
O4 C31A C32A 99(3) . . ?
O4 C31A H31C 111.9 . . ?
C32A C31A H31C 111.9 . . ?
O4 C31A H31D 111.9 . . ?
C32A C31A H31D 111.9 . . ?
H31C C31A H31D 109.6 . . ?
C33A C32A C31A 102(3) . . ?
C33A C32A H32C 111.4 . . ?
C31A C32A H32C 111.4 . . ?
C33A C32A H32D 111.4 . . ?
C31A C32A H32D 111.4 . . ?
H32C C32A H32D 109.3 . . ?
C32A C33A C34A 97.6(15) . . ?
C32A C33A H33C 112.2 . . ?
C34A C33A H33C 112.2 . . ?
C32A C33A H33D 112.2 . . ?
C34A C33A H33D 112.2 . . ?
H33C C33A H33D 109.8 . . ?
O4 C34A C33A 100.3(15) . . ?
O4 C34A H34C 111.7 . . ?
C33A C34A H34C 111.7 . . ?
O4 C34A H34D 111.7 . . ?
C33A C34A H34D 111.7 . . ?
H34C C34A H34D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C13 147.34(15) . . . . ?
N2 Al1 O1 C13 27.41(17) . . . . ?
N1 Al1 O1 C13 -103.71(16) . . . . ?
O2 Al1 O1 Li1 -7.47(12) . . . . ?
N2 Al1 O1 Li1 -127.40(12) . . . . ?
N1 Al1 O1 Li1 101.48(13) . . . . ?
O1 Al1 O2 C20 152.84(16) . . . . ?
N2 Al1 O2 C20 -95.58(17) . . . . ?
N1 Al1 O2 C20 34.53(18) . . . . ?
O1 Al1 O2 Li1 7.41(12) . . . . ?
N2 Al1 O2 Li1 118.99(13) . . . . ?
N1 Al1 O2 Li1 -110.90(13) . . . . ?
C1 Si1 N1 Si2 -167.39(12) . . . . ?
C3 Si1 N1 Si2 -48.94(15) . . . . ?
C2 Si1 N1 Si2 71.68(14) . . . . ?
C1 Si1 N1 Al1 -0.88(16) . . . . ?
C3 Si1 N1 Al1 117.58(13) . . . . ?
C2 Si1 N1 Al1 -121.80(13) . . . . ?
C5 Si2 N1 Si1 88.63(13) . . . . ?
C6 Si2 N1 Si1 -150.84(12) . . . . ?
C4 Si2 N1 Si1 -32.61(15) . . . . ?
C5 Si2 N1 Al1 -77.99(13) . . . . ?
C6 Si2 N1 Al1 42.53(15) . . . . ?
C4 Si2 N1 Al1 160.77(11) . . . . ?
O2 Al1 N1 Si1 -81.87(11) . . . . ?
O1 Al1 N1 Si1 179.70(9) . . . . ?
N2 Al1 N1 Si1 50.75(13) . . . . ?
O2 Al1 N1 Si2 84.30(11) . . . . ?
O1 Al1 N1 Si2 -14.12(14) . . . . ?
N2 Al1 N1 Si2 -143.08(10) . . . . ?
C12 Si4 N2 Si3 -155.69(12) . . . . ?
C11 Si4 N2 Si3 83.89(14) . . . . ?
C10 Si4 N2 Si3 -37.15(16) . . . . ?
C12 Si4 N2 Al1 31.85(15) . . . . ?
C11 Si4 N2 Al1 -88.58(14) . . . . ?
C10 Si4 N2 Al1 150.39(13) . . . . ?
C7 Si3 N2 Si4 -163.13(12) . . . . ?
C9 Si3 N2 Si4 -43.67(15) . . . . ?
C8 Si3 N2 Si4 76.57(14) . . . . ?
C7 Si3 N2 Al1 9.61(15) . . . . ?
C9 Si3 N2 Al1 129.07(13) . . . . ?
C8 Si3 N2 Al1 -110.69(13) . . . . ?
O2 Al1 N2 Si4 -10.91(15) . . . . ?
O1 Al1 N2 Si4 89.24(12) . . . . ?
N1 Al1 N2 Si4 -137.87(11) . . . . ?
O2 Al1 N2 Si3 176.68(9) . . . . ?
O1 Al1 N2 Si3 -83.16(11) . . . . ?
N1 Al1 N2 Si3 49.73(13) . . . . ?
Al1 O1 C13 C14 -147.66(14) . . . . ?
Li1 O1 C13 C14 -2.8(3) . . . . ?
O1 C13 C14 C19 -67.5(3) . . . . ?
O1 C13 C14 C15 113.8(2) . . . . ?
C19 C14 C15 C16 1.1(3) . . . . ?
C13 C14 C15 C16 179.8(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C15 C14 C19 C18 -0.8(4) . . . . ?
C13 C14 C19 C18 -179.5(2) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
Al1 O2 C20 C21 -167.36(14) . . . . ?
Li1 O2 C20 C21 -34.5(3) . . . . ?
O2 C20 C21 C22 153.8(2) . . . . ?
O2 C20 C21 C26 -28.3(3) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
C20 C21 C22 C23 176.5(2) . . . . ?
C21 C22 C23 C24 1.9(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C20 C21 C26 C25 -177.8(2) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C30 O3 C27 C28 -29(3) . . . . ?
Li1 O3 C27 C28 162.9(9) . . . . ?
O3 C27 C28 C29 43(2) . . . . ?
C27 C28 C29 C30 -40(2) . . . . ?
C27 O3 C30 C29 3(3) . . . . ?
Li1 O3 C30 C29 170.9(10) . . . . ?
C28 C29 C30 O3 25(2) . . . . ?
C34 O4 C31 C32 8.9(13) . . . . ?
Li1 O4 C31 C32 -171.6(5) . . . . ?
O4 C31 C32 C33 -30.9(12) . . . . ?
C31 C32 C33 C34 39.0(12) . . . . ?
C31 O4 C34 C33 16.9(10) . . . . ?
Li1 O4 C34 C33 -162.5(3) . . . . ?
C32 C33 C34 O4 -35.9(7) . . . . ?
C30A O3 C27A C28A 21.8(8) . . . . ?
Li1 O3 C27A C28A -167.1(3) . . . . ?
O3 C27A C28A C29A -37.4(7) . . . . ?
C27A C28A C29A C30A 38.3(7) . . . . ?
C27A O3 C30A C29A 3.0(7) . . . . ?
Li1 O3 C30A C29A -169.0(3) . . . . ?
C28A C29A C30A O3 -26.4(6) . . . . ?
C34A O4 C31A C32A -12(3) . . . . ?
Li1 O4 C31A C32A 159.2(11) . . . . ?
O4 C31A C32A C33A 41(3) . . . . ?
C31A C32A C33A C34A -55(2) . . . . ?
C31A O4 C34A C33A -21(3) . . . . ?
Li1 O4 C34A C33A 166.9(8) . . . . ?
C32A C33A C34A O4 45.4(17) . . . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.071

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1579617'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H68 Al Li N6 Si4'
_chemical_formula_weight         587.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   14.9972(4)
_cell_length_b                   12.4262(3)
_cell_length_c                   20.9919(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.804(3)
_cell_angle_gamma                90
_cell_volume                     3764.13(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4524
_cell_measurement_theta_min      4.2130
_cell_measurement_theta_max      72.7880


_exptl_crystal_description       'fragment from needle'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_exptl_absorpt_coefficient_mu    1.843
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14851
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.243
_diffrn_reflns_theta_max         73.474
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7378
_reflns_number_gt                5456
_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       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'charge flip in OLEX'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL
_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)+(0.0789P)²+2.5037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7378
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1649
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.48660(6) 0.73304(8) 0.71535(4) 0.0315(2) Uani 1 1 d . . . . .
Li1 Li 0.8721(4) 0.7540(4) 0.6674(3) 0.0319(11) Uani 1 1 d . . . . .
Si1 Si 0.36156(5) 0.60264(6) 0.60279(4) 0.02804(19) Uani 1 1 d . . . . .
Si2 Si 0.36980(5) 0.83830(6) 0.57972(4) 0.02883(19) Uani 1 1 d . . . . .
Si3 Si 0.35531(5) 0.74955(6) 0.80878(4) 0.02788(19) Uani 1 1 d . . . . .
Si4 Si 0.52729(5) 0.61436(6) 0.84675(4) 0.02778(19) Uani 1 1 d . . . . .
N1 N 0.39753(16) 0.72961(19) 0.63197(11) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.44750(17) 0.68842(19) 0.78966(11) 0.0270(5) Uani 1 1 d . . . . .
N3 N 0.89093(18) 0.7400(2) 0.77244(14) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.81464(19) 0.6019(2) 0.65859(14) 0.0383(6) Uani 1 1 d . . . . .
N5 N 0.73969(18) 0.8025(2) 0.59758(14) 0.0362(6) Uani 1 1 d . . . . .
N6 N 0.97792(19) 0.6874(2) 0.62866(14) 0.0399(6) Uani 1 1 d . . . . .
C1 C 0.3423(2) 0.5126(3) 0.66901(16) 0.0374(7) Uani 1 1 d . . . . .
H1A H 0.3989 0.5094 0.7057 0.056 Uiso 1 1 calc R U . . .
H1B H 0.3264 0.4402 0.6510 0.056 Uiso 1 1 calc R U . . .
H1C H 0.2914 0.5411 0.6851 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2474(2) 0.6004(3) 0.53716(17) 0.0421(8) Uani 1 1 d . . . . .
H2A H 0.1994 0.6326 0.5548 0.063 Uiso 1 1 calc R U . . .
H2B H 0.2306 0.5258 0.5240 0.063 Uiso 1 1 calc R U . . .
H2C H 0.2528 0.6416 0.4986 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4473(3) 0.5335(3) 0.5665(2) 0.0504(9) Uani 1 1 d . . . . .
H3A H 0.4542 0.5744 0.5282 0.076 Uiso 1 1 calc R U . . .
H3B H 0.4253 0.4608 0.5524 0.076 Uiso 1 1 calc R U . . .
H3C H 0.5073 0.5292 0.5998 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2437(2) 0.8767(3) 0.55800(16) 0.0357(7) Uani 1 1 d . . . . .
H4A H 0.2061 0.8174 0.5339 0.053 Uiso 1 1 calc R U . . .
H4B H 0.2336 0.9412 0.5301 0.053 Uiso 1 1 calc R U . . .
H4C H 0.2257 0.8914 0.5987 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3995(2) 0.8145(3) 0.49933(16) 0.0398(7) Uani 1 1 d . . . . .
H5A H 0.4653 0.7964 0.5084 0.060 Uiso 1 1 calc R U . . .
H5B H 0.3865 0.8798 0.4722 0.060 Uiso 1 1 calc R U . . .
H5C H 0.3620 0.7550 0.4755 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4315(2) 0.9658(3) 0.61363(18) 0.0431(8) Uani 1 1 d . . . . .
H6A H 0.4153 0.9861 0.6542 0.065 Uiso 1 1 calc R U . . .
H6B H 0.4130 1.0233 0.5808 0.065 Uiso 1 1 calc R U . . .
H6C H 0.4986 0.9546 0.6237 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2882(2) 0.8341(3) 0.73827(17) 0.0429(8) Uani 1 1 d . . . . .
H7A H 0.3281 0.8917 0.7296 0.064 Uiso 1 1 calc R U . . .
H7B H 0.2347 0.8658 0.7496 0.064 Uiso 1 1 calc R U . . .
H7C H 0.2668 0.7893 0.6986 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2698(2) 0.6533(3) 0.82776(19) 0.0436(8) Uani 1 1 d . . . . .
H8A H 0.2482 0.6033 0.7907 0.065 Uiso 1 1 calc R U . . .
H8B H 0.2169 0.6935 0.8345 0.065 Uiso 1 1 calc R U . . .
H8C H 0.2996 0.6129 0.8680 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3931(3) 0.8423(3) 0.88216(19) 0.0497(9) Uani 1 1 d . . . . .
H9A H 0.4158 0.7996 0.9226 0.075 Uiso 1 1 calc R U . . .
H9B H 0.3404 0.8863 0.8857 0.075 Uiso 1 1 calc R U . . .
H9C H 0.4428 0.8893 0.8764 0.075 Uiso 1 1 calc R U . . .
C10 C 0.4929(3) 0.5818(3) 0.92397(17) 0.0447(8) Uani 1 1 d . . . . .
H10A H 0.4812 0.6487 0.9451 0.067 Uiso 1 1 calc R U . . .
H10B H 0.5430 0.5418 0.9545 0.067 Uiso 1 1 calc R U . . .
H10C H 0.4365 0.5379 0.9127 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5515(3) 0.4774(3) 0.81670(18) 0.0469(9) Uani 1 1 d . . . . .
H11A H 0.4935 0.4369 0.8021 0.070 Uiso 1 1 calc R U . . .
H11B H 0.5948 0.4386 0.8528 0.070 Uiso 1 1 calc R U . . .
H11C H 0.5789 0.4856 0.7796 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6407(2) 0.6874(3) 0.87337(18) 0.0467(9) Uani 1 1 d . . . . .
H12A H 0.6621 0.7045 0.8344 0.070 Uiso 1 1 calc R U . . .
H12B H 0.6866 0.6418 0.9036 0.070 Uiso 1 1 calc R U . . .
H12C H 0.6327 0.7542 0.8960 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9800(3) 0.7679(3) 0.81869(18) 0.0490(9) Uani 1 1 d . . . . .
H13A H 0.9917 0.8450 0.8153 0.074 Uiso 1 1 calc R U . . .
H13B H 1.0295 0.7265 0.8078 0.074 Uiso 1 1 calc R U . . .
H13C H 0.9783 0.7510 0.8640 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8191(3) 0.8044(3) 0.7887(2) 0.0543(10) Uani 1 1 d . . . . .
H14A H 0.8199 0.7917 0.8349 0.081 Uiso 1 1 calc R U . . .
H14B H 0.7585 0.7841 0.7596 0.081 Uiso 1 1 calc R U . . .
H14C H 0.8306 0.8808 0.7824 0.081 Uiso 1 1 calc R U . . .
C15 C 0.8752(3) 0.6235(3) 0.77904(18) 0.0494(9) Uani 1 1 d . . . . .
H15A H 0.8594 0.6108 0.8212 0.059 Uiso 1 1 calc R U . . .
H15B H 0.9335 0.5844 0.7812 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7994(3) 0.5779(3) 0.7232(2) 0.0515(9) Uani 1 1 d . . . . .
H16A H 0.7965 0.4990 0.7287 0.062 Uiso 1 1 calc R U . . .
H16B H 0.7392 0.6086 0.7250 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7259(2) 0.6053(3) 0.6058(2) 0.0470(9) Uani 1 1 d . . . . .
H17A H 0.6842 0.5481 0.6138 0.056 Uiso 1 1 calc R U . . .
H17B H 0.7378 0.5911 0.5625 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6786(2) 0.7137(3) 0.60363(19) 0.0456(8) Uani 1 1 d . . . . .
H18A H 0.6225 0.7153 0.5655 0.055 Uiso 1 1 calc R U . . .
H18B H 0.6587 0.7233 0.6445 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6966(3) 0.9042(3) 0.6121(2) 0.0580(10) Uani 1 1 d . . . . .
H19A H 0.6368 0.9146 0.5793 0.087 Uiso 1 1 calc R U . . .
H19B H 0.7376 0.9649 0.6101 0.087 Uiso 1 1 calc R U . . .
H19C H 0.6872 0.9001 0.6564 0.087 Uiso 1 1 calc R U . . .
C20 C 0.7473(3) 0.8131(4) 0.5300(2) 0.0560(10) Uani 1 1 d . . . . .
H20A H 0.7733 0.7467 0.5172 0.084 Uiso 1 1 calc R U . . .
H20B H 0.7880 0.8737 0.5277 0.084 Uiso 1 1 calc R U . . .
H20C H 0.6857 0.8258 0.4999 0.084 Uiso 1 1 calc R U . . .
C21 C 0.8825(3) 0.5305(3) 0.64029(19) 0.0454(8) Uani 1 1 d . . . . .
H21A H 0.8501 0.4666 0.6168 0.054 Uiso 1 1 calc R U . . .
H21B H 0.9285 0.5054 0.6809 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9313(3) 0.5875(3) 0.5970(2) 0.0491(9) Uani 1 1 d . . . . .
H22A H 0.9780 0.5387 0.5872 0.059 Uiso 1 1 calc R U . . .
H22B H 0.8860 0.6062 0.5546 0.059 Uiso 1 1 calc R U . . .
C23 C 1.0618(3) 0.6603(4) 0.6800(2) 0.0575(10) Uani 1 1 d . . . . .
H23A H 1.0459 0.6138 0.7130 0.086 Uiso 1 1 calc R U . . .
H23B H 1.0909 0.7263 0.7015 0.086 Uiso 1 1 calc R U . . .
H23C H 1.1049 0.6224 0.6602 0.086 Uiso 1 1 calc R U . . .
C24 C 1.0018(3) 0.7507(3) 0.5772(2) 0.0543(10) Uani 1 1 d . . . . .
H24A H 1.0396 0.7070 0.5556 0.081 Uiso 1 1 calc R U . . .
H24B H 1.0370 0.8145 0.5971 0.081 Uiso 1 1 calc R U . . .
H24C H 0.9450 0.7732 0.5444 0.081 Uiso 1 1 calc R U . . .
H1H H 0.529(3) 0.851(3) 0.728(2) 0.055(11) Uiso 1 1 d . . . . .
H2H H 0.566(3) 0.647(3) 0.714(2) 0.066(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.891(2) . ?
Al1 N2 1.893(2) . ?
Al1 H1H 1.60(4) . ?
Al1 H2H 1.60(4) . ?
Li1 N4 2.065(6) . ?
Li1 N6 2.137(6) . ?
Li1 N3 2.153(6) . ?
Li1 N5 2.207(6) . ?
Si1 N1 1.725(2) . ?
Si1 C1 1.867(3) . ?
Si1 C3 1.873(3) . ?
Si1 C2 1.883(3) . ?
Si2 N1 1.718(2) . ?
Si2 C6 1.875(3) . ?
Si2 C5 1.882(3) . ?
Si2 C4 1.882(3) . ?
Si3 N2 1.718(2) . ?
Si3 C7 1.870(3) . ?
Si3 C8 1.874(3) . ?
Si3 C9 1.883(3) . ?
Si4 N2 1.713(2) . ?
Si4 C10 1.874(3) . ?
Si4 C12 1.874(3) . ?
Si4 C11 1.884(3) . ?
N3 C14 1.455(4) . ?
N3 C13 1.463(4) . ?
N3 C15 1.480(4) . ?
N4 C16 1.467(5) . ?
N4 C21 1.477(4) . ?
N4 C17 1.483(4) . ?
N5 C20 1.459(5) . ?
N5 C18 1.462(4) . ?
N5 C19 1.487(4) . ?
N6 C23 1.456(5) . ?
N6 C24 1.457(5) . ?
N6 C22 1.490(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.503(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.517(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.491(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 117.18(11) . . ?
N1 Al1 H1H 109.0(14) . . ?
N2 Al1 H1H 109.5(14) . . ?
N1 Al1 H2H 108.2(15) . . ?
N2 Al1 H2H 102.2(15) . . ?
H1H Al1 H2H 111(2) . . ?
N4 Li1 N6 86.9(2) . . ?
N4 Li1 N3 87.3(2) . . ?
N6 Li1 N3 117.1(3) . . ?
N4 Li1 N5 85.0(2) . . ?
N6 Li1 N5 118.7(3) . . ?
N3 Li1 N5 123.0(3) . . ?
N1 Si1 C1 112.35(13) . . ?
N1 Si1 C3 112.41(15) . . ?
C1 Si1 C3 106.93(16) . . ?
N1 Si1 C2 114.06(13) . . ?
C1 Si1 C2 103.98(16) . . ?
C3 Si1 C2 106.46(18) . . ?
N1 Si2 C6 114.41(14) . . ?
N1 Si2 C5 111.95(13) . . ?
C6 Si2 C5 105.08(16) . . ?
N1 Si2 C4 113.99(13) . . ?
C6 Si2 C4 103.73(16) . . ?
C5 Si2 C4 106.85(15) . . ?
N2 Si3 C7 110.93(13) . . ?
N2 Si3 C8 114.11(14) . . ?
C7 Si3 C8 105.97(17) . . ?
N2 Si3 C9 112.30(15) . . ?
C7 Si3 C9 106.30(17) . . ?
C8 Si3 C9 106.71(18) . . ?
N2 Si4 C10 114.64(14) . . ?
N2 Si4 C12 110.65(14) . . ?
C10 Si4 C12 106.72(17) . . ?
N2 Si4 C11 114.37(14) . . ?
C10 Si4 C11 102.60(17) . . ?
C12 Si4 C11 107.17(18) . . ?
Si2 N1 Si1 119.63(14) . . ?
Si2 N1 Al1 124.08(14) . . ?
Si1 N1 Al1 115.03(13) . . ?
Si4 N2 Si3 121.83(13) . . ?
Si4 N2 Al1 114.82(13) . . ?
Si3 N2 Al1 120.84(14) . . ?
C14 N3 C13 108.3(3) . . ?
C14 N3 C15 111.7(3) . . ?
C13 N3 C15 108.1(3) . . ?
C14 N3 Li1 107.3(3) . . ?
C13 N3 Li1 120.1(3) . . ?
C15 N3 Li1 101.3(3) . . ?
C16 N4 C21 114.3(3) . . ?
C16 N4 C17 111.3(3) . . ?
C21 N4 C17 111.4(3) . . ?
C16 N4 Li1 105.6(3) . . ?
C21 N4 Li1 105.8(2) . . ?
C17 N4 Li1 108.0(2) . . ?
C20 N5 C18 111.6(3) . . ?
C20 N5 C19 106.0(3) . . ?
C18 N5 C19 107.8(3) . . ?
C20 N5 Li1 112.0(3) . . ?
C18 N5 Li1 102.0(2) . . ?
C19 N5 Li1 117.3(3) . . ?
C23 N6 C24 109.7(3) . . ?
C23 N6 C22 110.1(3) . . ?
C24 N6 C22 107.5(3) . . ?
C23 N6 Li1 112.9(3) . . ?
C24 N6 Li1 115.5(3) . . ?
C22 N6 Li1 100.7(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 113.7(3) . . ?
N3 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N3 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N4 C16 C15 111.7(3) . . ?
N4 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 C18 111.4(3) . . ?
N4 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N4 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N5 C18 C17 112.0(3) . . ?
N5 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
N5 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 111.1(3) . . ?
N4 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N6 C22 C21 111.9(3) . . ?
N6 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
N6 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 Si2 N1 Si1 -169.30(16) . . . . ?
C5 Si2 N1 Si1 -49.9(2) . . . . ?
C4 Si2 N1 Si1 71.54(19) . . . . ?
C6 Si2 N1 Al1 -2.8(2) . . . . ?
C5 Si2 N1 Al1 116.61(18) . . . . ?
C4 Si2 N1 Al1 -121.96(17) . . . . ?
C1 Si1 N1 Si2 -150.34(16) . . . . ?
C3 Si1 N1 Si2 89.0(2) . . . . ?
C2 Si1 N1 Si2 -32.3(2) . . . . ?
C1 Si1 N1 Al1 41.98(18) . . . . ?
C3 Si1 N1 Al1 -78.69(19) . . . . ?
C2 Si1 N1 Al1 159.99(16) . . . . ?
N2 Al1 N1 Si2 125.22(15) . . . . ?
N2 Al1 N1 Si1 -67.72(17) . . . . ?
C10 Si4 N2 Si3 12.2(2) . . . . ?
C12 Si4 N2 Si3 -108.55(19) . . . . ?
C11 Si4 N2 Si3 130.32(19) . . . . ?
C10 Si4 N2 Al1 174.34(16) . . . . ?
C12 Si4 N2 Al1 53.6(2) . . . . ?
C11 Si4 N2 Al1 -67.5(2) . . . . ?
C7 Si3 N2 Si4 174.68(17) . . . . ?
C8 Si3 N2 Si4 -65.7(2) . . . . ?
C9 Si3 N2 Si4 55.9(2) . . . . ?
C7 Si3 N2 Al1 13.6(2) . . . . ?
C8 Si3 N2 Al1 133.18(17) . . . . ?
C9 Si3 N2 Al1 -105.21(19) . . . . ?
N1 Al1 N2 Si4 140.89(13) . . . . ?
N1 Al1 N2 Si3 -56.77(19) . . . . ?
C14 N3 C15 C16 75.7(4) . . . . ?
C13 N3 C15 C16 -165.3(3) . . . . ?
Li1 N3 C15 C16 -38.1(4) . . . . ?
C21 N4 C16 C15 79.7(4) . . . . ?
C17 N4 C16 C15 -153.1(3) . . . . ?
Li1 N4 C16 C15 -36.2(4) . . . . ?
N3 C15 C16 N4 53.8(5) . . . . ?
C16 N4 C17 C18 82.5(4) . . . . ?
C21 N4 C17 C18 -148.8(3) . . . . ?
Li1 N4 C17 C18 -33.0(4) . . . . ?
C20 N5 C18 C17 77.3(4) . . . . ?
C19 N5 C18 C17 -166.6(3) . . . . ?
Li1 N5 C18 C17 -42.5(4) . . . . ?
N4 C17 C18 N5 54.1(4) . . . . ?
C16 N4 C21 C22 -150.2(3) . . . . ?
C17 N4 C21 C22 82.7(3) . . . . ?
Li1 N4 C21 C22 -34.4(4) . . . . ?
C23 N6 C22 C21 75.3(4) . . . . ?
C24 N6 C22 C21 -165.3(3) . . . . ?
Li1 N6 C22 C21 -44.1(3) . . . . ?
N4 C21 C22 N6 56.5(4) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_RMSO20
_database_code_depnum_ccdc_archive 'CCDC 1579620'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H32 Al Li N4 O Si2'
_chemical_formula_sum            'C13 H32 Al Li N4 O Si2'
_chemical_formula_weight         350.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3714(7)
_cell_length_b                   14.1997(7)
_cell_length_c                   11.4816(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.332(5)
_cell_angle_gamma                90
_cell_volume                     2166.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    160.3
_cell_measurement_theta_max      27.4968
_cell_measurement_theta_min      2.8632
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10020
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.869
_diffrn_ambient_temperature      160.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00    1.00   1.0000  152.1800
omega____ theta____ kappa____ phi______ frames
    -      -18.0350  -21.0000 -122.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   19.00   1.0000  152.1800
omega____ theta____ kappa____ phi______ frames
    -      -18.0350  -21.0000  -44.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -94.00  -64.00   1.0000  152.1800
omega____ theta____ kappa____ phi______ frames
    -      -18.0350  163.0000  -79.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -90.00  -65.00   1.0000  152.1800
omega____ theta____ kappa____ phi______ frames
    -      -18.0350  -37.0000  150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0415905000
_diffrn_orient_matrix_UB_12      -0.0109787000
_diffrn_orient_matrix_UB_13      -0.0308709000
_diffrn_orient_matrix_UB_21      0.0298902000
_diffrn_orient_matrix_UB_22      -0.0085757000
_diffrn_orient_matrix_UB_23      0.0539709000
_diffrn_orient_matrix_UB_31      -0.0148591000
_diffrn_orient_matrix_UB_32      -0.0479540000
_diffrn_orient_matrix_UB_33      -0.0025491000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2713
_reflns_number_total             4611
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.00
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0952P)²+1.9218P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2310
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1A-C13A
 1.43 with sigma of 0.02
 O1A-C10A
 1.43 with sigma of 0.02
 O1-C13 = O1-C10
 1.43 with sigma of 0.02
 C12-C13 = C11-C12 = C10-C11
 1.54 with sigma of 0.02
 C11A-C10A = C12A-C11A = C13A-C12A
 1.54 with sigma of 0.02
3. Rigid bond restraints
 O1, C10, C13, C12, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C10 \\sim C13 \\sim C12 \\sim C11: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(O1) = Uanis(O1A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
5. Others
 Sof(O1A)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(O1)=Sof(C10)=Sof(H10C)=Sof(H10D)=Sof(C13)=Sof(H13C)=Sof(H13D)=Sof(C12)=
 Sof(H12C)=Sof(H12D)=Sof(C11)=Sof(H11C)=Sof(H11D)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C13A(H13A,H13B), C11A(H11A,H11B), C12A(H12A,H12B), C10(H10C,
 H10D), C13(H13C,H13D), C12(H12C,H12D), C11(H11C,H11D)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.34769(9) 0.53589(8) 0.24949(11) 0.0489(4) Uani 1 1 d . . . . .
Si2 Si 0.13866(9) 0.62933(8) 0.23591(12) 0.0572(4) Uani 1 1 d . . . . .
Si1 Si 0.16484(10) 0.42552(9) 0.30970(13) 0.0634(4) Uani 1 1 d . . . . .
N2 N 0.4787(3) 0.7455(2) 0.4817(3) 0.0504(8) Uani 1 1 d . . . . .
N1 N 0.4265(2) 0.6638(2) 0.4575(3) 0.0432(8) Uani 1 1 d . . . . .
N4 N 0.2124(2) 0.5316(2) 0.2681(3) 0.0507(8) Uani 1 1 d . . . . .
N3 N 0.4739(3) 0.7064(2) 0.2912(3) 0.0528(9) Uani 1 1 d . . . . .
C3 C 0.4214(3) 0.6398(3) 0.3437(3) 0.0437(9) Uani 1 1 d . . . . .
C2 C 0.5052(3) 0.7675(3) 0.3768(4) 0.0546(11) Uani 1 1 d . . . . .
C1 C 0.3862(4) 0.6128(3) 0.5509(4) 0.0583(11) Uani 1 1 d . . . . .
H1A H 0.4413 0.5817 0.5998 0.088 Uiso 1 1 calc GR . . . .
H1B H 0.3383 0.5653 0.5173 0.088 Uiso 1 1 calc GR . . . .
H1C H 0.3519 0.6567 0.5990 0.088 Uiso 1 1 calc GR . . . .
C5 C 0.0722(5) 0.6690(5) 0.3612(6) 0.109(2) Uani 1 1 d . . . . .
H5A H 0.0184 0.6243 0.3733 0.164 Uiso 1 1 calc GR . . . .
H5B H 0.0431 0.7315 0.3442 0.164 Uiso 1 1 calc GR . . . .
H5C H 0.1200 0.6722 0.4322 0.164 Uiso 1 1 calc GR . . . .
C4 C 0.2155(4) 0.7307(4) 0.1928(7) 0.117(3) Uani 1 1 d . . . . .
H4A H 0.2547 0.7567 0.2627 0.175 Uiso 1 1 calc GR . . . .
H4B H 0.1709 0.7796 0.1559 0.175 Uiso 1 1 calc GR . . . .
H4C H 0.2612 0.7092 0.1373 0.175 Uiso 1 1 calc GR . . . .
C6 C 0.0452(4) 0.6123(4) 0.1046(5) 0.0865(17) Uani 1 1 d . . . . .
H6A H 0.0805 0.5975 0.0365 0.130 Uiso 1 1 calc GR . . . .
H6B H 0.0059 0.6702 0.0894 0.130 Uiso 1 1 calc GR . . . .
H6C H -0.0001 0.5603 0.1190 0.130 Uiso 1 1 calc GR . . . .
C7 C 0.0254(4) 0.4260(4) 0.3171(6) 0.0964(19) Uani 1 1 d . . . . .
H7A H 0.0081 0.4766 0.3694 0.145 Uiso 1 1 calc GR . . . .
H7B H 0.0047 0.3653 0.3472 0.145 Uiso 1 1 calc GR . . . .
H7C H -0.0095 0.4364 0.2385 0.145 Uiso 1 1 calc GR . . . .
C8 C 0.2215(5) 0.3917(4) 0.4587(5) 0.0977(19) Uani 1 1 d . . . . .
H8A H 0.2943 0.3837 0.4586 0.147 Uiso 1 1 calc GR . . . .
H8B H 0.1917 0.3325 0.4817 0.147 Uiso 1 1 calc GR . . . .
H8C H 0.2085 0.4413 0.5145 0.147 Uiso 1 1 calc GR . . . .
C9 C 0.1867(5) 0.3305(4) 0.2041(6) 0.0930(19) Uani 1 1 d . . . . .
H9A H 0.1595 0.3498 0.1249 0.140 Uiso 1 1 calc GR . . . .
H9B H 0.1530 0.2728 0.2255 0.140 Uiso 1 1 calc GR . . . .
H9C H 0.2591 0.3188 0.2061 0.140 Uiso 1 1 calc GR . . . .
Li1 Li 0.4900(6) 0.6727(6) 0.1257(6) 0.0618(19) Uani 1 1 d . . . . .
O1A O 0.620(2) 0.606(3) 0.126(2) 0.084(2) Uani 0.326(7) 1 d D . P A 1
C10A C 0.6540(13) 0.5663(15) 0.240(2) 0.103(2) Uani 0.326(7) 1 d D . P A 1
H10A H 0.6025 0.5235 0.2665 0.124 Uiso 0.326(7) 1 calc R . P A 1
H10B H 0.6681 0.6168 0.2993 0.124 Uiso 0.326(7) 1 calc R . P A 1
C13A C 0.6914(19) 0.5936(17) 0.043(3) 0.122(3) Uani 0.326(7) 1 d D . P A 1
H13A H 0.7318 0.6513 0.0363 0.146 Uiso 0.326(7) 1 calc R . P A 1
H13B H 0.6572 0.5771 -0.0353 0.146 Uiso 0.326(7) 1 calc R . P A 1
C11A C 0.7473(16) 0.5139(17) 0.2232(19) 0.102(3) Uani 0.326(7) 1 d D . P A 1
H11A H 0.7435 0.4491 0.2541 0.122 Uiso 0.326(7) 1 calc R . P A 1
H11B H 0.8063 0.5457 0.2659 0.122 Uiso 0.326(7) 1 calc R . P A 1
C12A C 0.7581(19) 0.5110(19) 0.095(2) 0.122(3) Uani 0.326(7) 1 d D . P A 1
H12A H 0.7341 0.4502 0.0603 0.146 Uiso 0.326(7) 1 calc R . P A 1
H12B H 0.8291 0.5203 0.0807 0.146 Uiso 0.326(7) 1 calc R . P A 1
O1 O 0.6030(9) 0.5952(11) 0.1157(12) 0.084(2) Uani 0.674(7) 1 d D U P A 2
C10 C 0.6161(7) 0.4998(7) 0.1494(11) 0.103(2) Uani 0.674(7) 1 d D U P A 2
H10C H 0.5779 0.4590 0.0903 0.124 Uiso 0.674(7) 1 calc R . P A 2
H10D H 0.5895 0.4897 0.2255 0.124 Uiso 0.674(7) 1 calc R . P A 2
C13 C 0.6963(8) 0.6319(8) 0.0963(14) 0.122(3) Uani 0.674(7) 1 d D U P A 2
H13C H 0.7079 0.6921 0.1390 0.146 Uiso 0.674(7) 1 calc R . P A 2
H13D H 0.6977 0.6443 0.0117 0.146 Uiso 0.674(7) 1 calc R . P A 2
C12 C 0.7755(7) 0.5644(8) 0.1370(14) 0.122(3) Uani 0.674(7) 1 d D U P A 2
H12C H 0.8148 0.5871 0.2097 0.146 Uiso 0.674(7) 1 calc R . P A 2
H12D H 0.8217 0.5546 0.0764 0.146 Uiso 0.674(7) 1 calc R . P A 2
C11 C 0.7203(7) 0.4744(7) 0.1595(13) 0.102(3) Uani 0.674(7) 1 d D U P A 2
H11C H 0.7326 0.4257 0.1010 0.122 Uiso 0.674(7) 1 calc R . P A 2
H11D H 0.7425 0.4498 0.2388 0.122 Uiso 0.674(7) 1 calc R . P A 2
H2A H 0.538(3) 0.820(3) 0.366(4) 0.057(13) Uiso 1 1 d . . . . .
H1 H 0.394(3) 0.439(2) 0.286(3) 0.043(10) Uiso 1 1 d . . . . .
H2 H 0.373(3) 0.561(3) 0.117(4) 0.064(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N4 1.846(3) . ?
Al1 C3 2.021(4) . ?
Al1 Li1 3.164(8) . ?
Al1 H1 1.55(3) . ?
Al1 H2 1.63(4) . ?
Si2 N4 1.719(3) . ?
Si2 C5 1.860(6) . ?
Si2 C4 1.867(5) . ?
Si2 C6 1.865(5) . ?
Si1 N4 1.723(3) . ?
Si1 C7 1.876(5) . ?
Si1 C8 1.856(6) . ?
Si1 C9 1.859(5) . ?
N2 N1 1.367(4) . ?
N2 C2 1.330(5) . ?
N2 Li1 2.012(8) 4_576 ?
N1 C3 1.344(5) . ?
N1 C1 1.447(5) . ?
N3 C3 1.357(5) . ?
N3 C2 1.343(5) . ?
N3 Li1 1.994(8) . ?
C2 H2A 0.88(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Li1 N2 2.012(8) 4_575 ?
Li1 O1A 1.98(3) . ?
Li1 O1 1.883(16) . ?
Li1 H2 2.22(4) . ?
O1A C10A 1.451(19) . ?
O1A C13A 1.432(19) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.484(16) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C12A 1.552(17) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.496(18) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
O1 C10 1.415(14) . ?
O1 C13 1.391(14) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.431(10) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C12 1.465(12) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C11 1.513(12) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?

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
N4 Al1 C3 112.87(15) . . ?
N4 Al1 Li1 135.89(18) . . ?
N4 Al1 H1 108.2(13) . . ?
N4 Al1 H2 115.1(15) . . ?
C3 Al1 Li1 60.68(18) . . ?
C3 Al1 H1 110.2(13) . . ?
C3 Al1 H2 101.6(14) . . ?
Li1 Al1 H1 114.9(13) . . ?
Li1 Al1 H2 41.5(14) . . ?
H1 Al1 H2 108.8(19) . . ?
N4 Si2 C5 113.0(2) . . ?
N4 Si2 C4 111.1(2) . . ?
N4 Si2 C6 112.8(2) . . ?
C5 Si2 C4 107.2(3) . . ?
C5 Si2 C6 109.2(3) . . ?
C6 Si2 C4 103.0(3) . . ?
N4 Si1 C7 114.1(2) . . ?
N4 Si1 C8 110.8(2) . . ?
N4 Si1 C9 111.4(2) . . ?
C8 Si1 C7 105.4(3) . . ?
C8 Si1 C9 109.6(3) . . ?
C9 Si1 C7 105.1(3) . . ?
N1 N2 Li1 130.4(3) . 4_576 ?
C2 N2 N1 101.3(3) . . ?
C2 N2 Li1 127.3(4) . 4_576 ?
N2 N1 C1 119.8(3) . . ?
C3 N1 N2 112.5(3) . . ?
C3 N1 C1 127.6(3) . . ?
Si2 N4 Al1 119.65(18) . . ?
Si2 N4 Si1 123.0(2) . . ?
Si1 N4 Al1 117.23(18) . . ?
C3 N3 Li1 111.8(3) . . ?
C2 N3 C3 105.0(3) . . ?
C2 N3 Li1 142.6(4) . . ?
N1 C3 Al1 132.4(3) . . ?
N1 C3 N3 106.4(3) . . ?
N3 C3 Al1 121.0(3) . . ?
N2 C2 N3 114.8(4) . . ?
N2 C2 H2A 121(3) . . ?
N3 C2 H2A 124(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Al1 Li1 H2 29.2(11) . . ?
N2 Li1 Al1 136.8(4) 4_575 . ?
N2 Li1 H2 112.8(11) 4_575 . ?
N3 Li1 Al1 65.5(2) . . ?
N3 Li1 N2 129.6(4) . 4_575 ?
N3 Li1 H2 93.8(11) . . ?
O1A Li1 Al1 106.1(9) . . ?
O1A Li1 N2 105.4(8) . 4_575 ?
O1A Li1 N3 107.4(9) . . ?
O1A Li1 H2 105.6(15) . . ?
O1 Li1 Al1 101.3(5) . . ?
O1 Li1 N2 106.0(5) . 4_575 ?
O1 Li1 N3 111.7(6) . . ?
O1 Li1 H2 98.2(12) . . ?
C10A O1A Li1 112.0(17) . . ?
C13A O1A Li1 134.8(19) . . ?
C13A O1A C10A 113(2) . . ?
O1A C10A H10A 110.8 . . ?
O1A C10A H10B 110.8 . . ?
O1A C10A C11A 104.9(19) . . ?
H10A C10A H10B 108.8 . . ?
C11A C10A H10A 110.8 . . ?
C11A C10A H10B 110.8 . . ?
O1A C13A H13A 111.1 . . ?
O1A C13A H13B 111.1 . . ?
O1A C13A C12A 103(2) . . ?
H13A C13A H13B 109.0 . . ?
C12A C13A H13A 111.1 . . ?
C12A C13A H13B 111.1 . . ?
C10A C11A H11A 110.0 . . ?
C10A C11A H11B 110.0 . . ?
C10A C11A C12A 108.5(18) . . ?
H11A C11A H11B 108.4 . . ?
C12A C11A H11A 110.0 . . ?
C12A C11A H11B 110.0 . . ?
C13A C12A H12A 110.9 . . ?
C13A C12A H12B 110.9 . . ?
C11A C12A C13A 104.1(19) . . ?
C11A C12A H12A 110.9 . . ?
C11A C12A H12B 110.9 . . ?
H12A C12A H12B 109.0 . . ?
C10 O1 Li1 128.2(8) . . ?
C13 O1 Li1 122.1(11) . . ?
C13 O1 C10 108.4(11) . . ?
O1 C10 H10C 109.5 . . ?
O1 C10 H10D 109.5 . . ?
O1 C10 C11 110.7(9) . . ?
H10C C10 H10D 108.1 . . ?
C11 C10 H10C 109.5 . . ?
C11 C10 H10D 109.5 . . ?
O1 C13 H13C 109.8 . . ?
O1 C13 H13D 109.8 . . ?
O1 C13 C12 109.5(10) . . ?
H13C C13 H13D 108.2 . . ?
C12 C13 H13C 109.8 . . ?
C12 C13 H13D 109.8 . . ?
C13 C12 H12C 110.8 . . ?
C13 C12 H12D 110.8 . . ?
C13 C12 C11 104.9(8) . . ?
H12C C12 H12D 108.8 . . ?
C11 C12 H12C 110.8 . . ?
C11 C12 H12D 110.8 . . ?
C10 C11 C12 105.2(8) . . ?
C10 C11 H11C 110.7 . . ?
C10 C11 H11D 110.7 . . ?
C12 C11 H11C 110.7 . . ?
C12 C11 H11D 110.7 . . ?
H11C C11 H11D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 Li1 O1 C10 3.2(14) . . . . ?
Al1 Li1 O1 C13 -162.3(12) . . . . ?
N2 N1 C3 Al1 -174.3(3) . . . . ?
N2 N1 C3 N3 1.4(4) . . . . ?
N2 Li1 O1 C10 -143.0(12) 4_575 . . . ?
N2 Li1 O1 C13 51.6(14) 4_575 . . . ?
N1 N2 C2 N3 -0.2(5) . . . . ?
N3 Li1 O1 C10 71.1(15) . . . . ?
N3 Li1 O1 C13 -94.3(12) . . . . ?
C3 Al1 N4 Si2 57.3(3) . . . . ?
C3 Al1 N4 Si1 -126.3(2) . . . . ?
C3 N3 C2 N2 1.0(5) . . . . ?
C2 N2 N1 C3 -0.8(4) . . . . ?
C2 N2 N1 C1 177.7(4) . . . . ?
C2 N3 C3 Al1 174.9(3) . . . . ?
C2 N3 C3 N1 -1.4(4) . . . . ?
C1 N1 C3 Al1 7.4(6) . . . . ?
C1 N1 C3 N3 -177.0(4) . . . . ?
C5 Si2 N4 Al1 -123.8(3) . . . . ?
C5 Si2 N4 Si1 60.1(4) . . . . ?
C4 Si2 N4 Al1 -3.3(4) . . . . ?
C4 Si2 N4 Si1 -179.4(3) . . . . ?
C6 Si2 N4 Al1 111.8(3) . . . . ?
C6 Si2 N4 Si1 -64.3(3) . . . . ?
C7 Si1 N4 Al1 -176.3(3) . . . . ?
C7 Si1 N4 Si2 -0.1(4) . . . . ?
C8 Si1 N4 Al1 64.8(3) . . . . ?
C8 Si1 N4 Si2 -118.9(3) . . . . ?
C9 Si1 N4 Al1 -57.5(3) . . . . ?
C9 Si1 N4 Si2 118.7(3) . . . . ?
Li1 Al1 N4 Si2 -13.5(4) . . . . ?
Li1 Al1 N4 Si1 162.9(2) . . . . ?
Li1 N2 N1 C3 167.7(4) 4_576 . . . ?
Li1 N2 N1 C1 -13.9(6) 4_576 . . . ?
Li1 N2 C2 N3 -169.1(4) 4_576 . . . ?
Li1 N3 C3 Al1 -11.4(4) . . . . ?
Li1 N3 C3 N1 172.3(3) . . . . ?
Li1 N3 C2 N2 -169.4(5) . . . . ?
Li1 O1A C10A C11A 176.2(19) . . . . ?
Li1 O1A C13A C12A -165(3) . . . . ?
Li1 O1 C10 C11 -163.4(11) . . . . ?
Li1 O1 C13 C12 158.2(11) . . . . ?
O1A Li1 O1 C10 130(8) . . . . ?
O1A Li1 O1 C13 -35(7) . . . . ?
O1A C10A C11A C12A -9(3) . . . . ?
O1A C13A C12A C11A -24(3) . . . . ?
C10A O1A C13A C12A 20(4) . . . . ?
C10A C11A C12A C13A 20(3) . . . . ?
C13A O1A C10A C11A -8(4) . . . . ?
O1 C10 C11 C12 3.6(17) . . . . ?
O1 C13 C12 C11 11.7(17) . . . . ?
C10 O1 C13 C12 -9.8(17) . . . . ?
C13 O1 C10 C11 3.7(17) . . . . ?
C13 C12 C11 C10 -9.1(17) . . . . ?

_olex2_submission_original_sample_id RMSO20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_VP1705
_database_code_depnum_ccdc_archive 'CCDC 1579618'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_audit_creation_date             2017-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_formula_moiety         'C28 H70 Al N2 Na O4 Si4'
_chemical_formula_sum            'C28 H70 Al N2 Na O4 Si4'
_chemical_formula_weight         661.19
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.21266 0.24195 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.13799 0.12245 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   12.8589(2)
_cell_length_b                   16.0231(2)
_cell_length_c                   19.8745(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4094.93(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.15
_cell_measurement_reflns_used    20065
_cell_measurement_theta_max      72.9220
_cell_measurement_theta_min      4.4190
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.0724
_exptl_crystal_description       block
_exptl_crystal_F_000             1464.5131
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33288
_diffrn_reflns_theta_full        73.3610
_diffrn_reflns_theta_max         73.36
_diffrn_reflns_theta_min         3.54
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9872
_diffrn_measured_fraction_theta_max 0.9872
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   26.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   37.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  8 omega  -13.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega   90.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -90.0000 63

#__ type_ start__ end____ width___ exp.time_
 11 omega   78.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
 15 omega   90.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 19 omega   42.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000 -120.0000 110

#__ type_ start__ end____ width___ exp.time_
 22 omega   44.00  134.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
 23 omega  -21.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 24 omega   -4.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
 25 omega   35.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -120.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0431032000
_diffrn_orient_matrix_UB_12      -0.0234798000
_diffrn_orient_matrix_UB_13      -0.0697902000
_diffrn_orient_matrix_UB_21      -0.0549740000
_diffrn_orient_matrix_UB_22      0.0762793000
_diffrn_orient_matrix_UB_23      -0.0309289000
_diffrn_orient_matrix_UB_31      0.0974118000
_diffrn_orient_matrix_UB_32      0.0535192000
_diffrn_orient_matrix_UB_33      0.0134566000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.980
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                7995
_reflns_number_total             8122
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.5011
_refine_diff_density_min         -0.2252
_refine_diff_density_rms         0.0532
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.003(16)
_refine_ls_d_res_high            0.8046
_refine_ls_d_res_low             12.4740
_refine_ls_goodness_of_fit_ref   1.0812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    109
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8122
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.0749
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+0.8754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0932
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C26 = C26-C27 = C27-C28
 1.53 with sigma of 0.01
 C25A-C26A = C26A-C27A = C27A-C28A
 1.53 with sigma of 0.01
 O4-C28 = O4-C25 = O4-C28A = O4-C25A
 1.43 with sigma of 0.01
3. Rigid bond restraints
 O4, C28A, C26A, C25A, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O4 \\sim C28A \\sim C26A \\sim C25A \\sim C27A: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
O4 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
5. Others
 Sof(C28A)=Sof(H28c)=Sof(H28d)=Sof(C26A)=Sof(H26c)=Sof(H26d)=Sof(C25A)=
 Sof(H25c)=Sof(H25d)=Sof(C27A)=Sof(H27c)=Sof(H27d)=1-FVAR(1)
 Sof(C25)=Sof(H25a)=Sof(H25b)=Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(C27)=Sof(H27a)=
 Sof(H27b)=Sof(C28)=Sof(H28a)=Sof(H28b)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,
 H17b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C21(H21a,H21b),
 C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b), C25(H25a,H25b), C26(H26a,H26b),
  C27(H27a,H27b), C28(H28a,H28b), C28A(H28c,H28d), C26A(H26c,H26d), C25A(H25c,
 H25d), C27A(H27c,H27d)
6.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C5(H5a,
 H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c),
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Al1 Al 1.08085(4) 0.52210(3) 0.39401(2) 0.02300(11) Uani 1.000000 . . .
Na1 Na 0.82567(5) 0.50414(4) 0.31530(3) 0.02856(15) Uani 1.000000 . . .
Si1 Si 1.04111(4) 0.69843(3) 0.43844(2) 0.02377(10) Uani 1.000000 . . .
Si2 Si 1.11243(4) 0.58534(3) 0.54734(2) 0.02590(11) Uani 1.000000 . . .
Si3 Si 1.28715(4) 0.43600(3) 0.37912(3) 0.03591(13) Uani 1.000000 . . .
Si4 Si 1.09510(4) 0.33514(3) 0.42321(2) 0.03079(11) Uani 1.000000 . . .
O1 O 0.74286(10) 0.53972(10) 0.41380(7) 0.0367(3) Uani 1.000000 . . .
O2 O 0.73727(13) 0.37781(9) 0.31000(7) 0.0406(3) Uani 1.000000 . . .
O3 O 0.91073(12) 0.48876(9) 0.21200(7) 0.0374(3) Uani 1.000000 . . .
O4 O 0.70942(12) 0.59212(9) 0.26093(7) 0.0413(3) Uani 1.000000 D U .
N1 N 1.07580(11) 0.59950(8) 0.46487(6) 0.0224(3) Uani 1.000000 . . .
N2 N 1.16136(11) 0.42583(9) 0.40668(7) 0.0259(3) Uani 1.000000 . . .
C1 C 0.94705(15) 0.69618(12) 0.36601(9) 0.0326(4) Uani 1.000000 . . .
H1a H 0.9795(5) 0.6682(9) 0.3275(3) 0.0489(6) Uiso 1.000000 GR . .
H1b H 0.8842(5) 0.6657(9) 0.3793(3) 0.0489(6) Uiso 1.000000 GR . .
H1c H 0.9284(10) 0.75342(12) 0.3535(5) 0.0489(6) Uiso 1.000000 GR . .
C2 C 0.97166(16) 0.76197(12) 0.50440(10) 0.0340(4) Uani 1.000000 . . .
H2a H 0.9053(6) 0.7353(6) 0.5155(6) 0.0509(6) Uiso 1.000000 GR . .
H2b H 1.0149(6) 0.7654(9) 0.5449(3) 0.0509(6) Uiso 1.000000 GR . .
H2c H 0.9588(11) 0.8183(3) 0.4871(3) 0.0509(6) Uiso 1.000000 GR . .
C3 C 1.15718(16) 0.75947(13) 0.41043(11) 0.0364(4) Uani 1.000000 . . .
H3a H 1.2065(6) 0.7645(9) 0.4478(3) 0.0546(6) Uiso 1.000000 GR . .
H3b H 1.1908(8) 0.7307(6) 0.3727(6) 0.0546(6) Uiso 1.000000 GR . .
H3c H 1.1352(2) 0.8152(4) 0.3960(8) 0.0546(6) Uiso 1.000000 GR . .
C4 C 1.19962(16) 0.67097(12) 0.57921(9) 0.0346(4) Uani 1.000000 . . .
H4a H 1.2657(5) 0.6696(7) 0.5547(6) 0.0518(6) Uiso 1.000000 GR . .
H4b H 1.1658(6) 0.72510(14) 0.5722(8) 0.0518(6) Uiso 1.000000 GR . .
H4c H 1.2127(11) 0.6628(6) 0.6273(2) 0.0518(6) Uiso 1.000000 GR . .
C5 C 0.99715(17) 0.58033(17) 0.60494(10) 0.0463(5) Uani 1.000000 . . .
H5a H 0.9560(9) 0.6315(6) 0.6003(8) 0.0695(8) Uiso 1.000000 GR . .
H5b H 0.9541(9) 0.5320(8) 0.5931(7) 0.0695(8) Uiso 1.000000 GR . .
H5c H 1.02103(18) 0.5748(13) 0.65156(14) 0.0695(8) Uiso 1.000000 GR . .
C6 C 1.1879(2) 0.48774(13) 0.56479(11) 0.0467(6) Uani 1.000000 . . .
H6a H 1.1486(7) 0.43932(16) 0.5486(9) 0.0700(8) Uiso 1.000000 GR . .
H6b H 1.2550(7) 0.4904(5) 0.5415(8) 0.0700(8) Uiso 1.000000 GR . .
H6c H 1.1996(13) 0.4825(6) 0.61333(14) 0.0700(8) Uiso 1.000000 GR . .
C7 C 1.33993(17) 0.54266(15) 0.39878(16) 0.0536(6) Uani 1.000000 . . .
H7a H 1.2960(10) 0.58512(16) 0.3775(9) 0.0803(9) Uiso 1.000000 GR . .
H7b H 1.3402(16) 0.5511(5) 0.44761(17) 0.0803(9) Uiso 1.000000 GR . .
H7c H 1.4110(6) 0.5473(5) 0.3815(10) 0.0803(9) Uiso 1.000000 GR . .
C8 C 1.3819(2) 0.36153(18) 0.41837(19) 0.0668(8) Uani 1.000000 . . .
H8a H 1.3746(14) 0.3633(12) 0.4674(2) 0.1002(12) Uiso 1.000000 GR . .
H8b H 1.3678(13) 0.3048(3) 0.4023(10) 0.1002(12) Uiso 1.000000 GR . .
H8c H 1.4529(2) 0.3776(10) 0.4059(11) 0.1002(12) Uiso 1.000000 GR . .
C9 C 1.2983(2) 0.4216(2) 0.28574(14) 0.0627(7) Uani 1.000000 . . .
H9a H 1.2661(18) 0.3685(8) 0.2728(2) 0.0940(11) Uiso 1.000000 GR . .
H9b H 1.2628(18) 0.4675(9) 0.26274(14) 0.0940(11) Uiso 1.000000 GR . .
H9c H 1.3719(2) 0.4212(17) 0.2729(2) 0.0940(11) Uiso 1.000000 GR . .
C10 C 1.1780(2) 0.24761(16) 0.45640(17) 0.0624(8) Uani 1.000000 . . .
H10a H 1.2226(14) 0.2264(11) 0.4203(4) 0.0935(11) Uiso 1.000000 GR . .
H10b H 1.2213(15) 0.2683(4) 0.4934(9) 0.0935(11) Uiso 1.000000 GR . .
H10c H 1.1332(2) 0.2025(7) 0.4729(12) 0.0935(11) Uiso 1.000000 GR . .
C11 C 1.0284(2) 0.29018(14) 0.34732(12) 0.0462(5) Uani 1.000000 . . .
H11a H 0.9751(11) 0.3292(6) 0.3315(6) 0.0694(8) Uiso 1.000000 GR . .
H11b H 1.0796(3) 0.2809(12) 0.3116(4) 0.0694(8) Uiso 1.000000 GR . .
H11c H 0.9958(13) 0.2370(6) 0.3593(3) 0.0694(8) Uiso 1.000000 GR . .
C12 C 0.9897(2) 0.34997(16) 0.48765(13) 0.0512(6) Uani 1.000000 . . .
H12a H 1.0211(2) 0.3565(14) 0.5323(2) 0.0768(9) Uiso 1.000000 GR . .
H12b H 0.9493(11) 0.4000(8) 0.4766(6) 0.0768(9) Uiso 1.000000 GR . .
H12c H 0.9438(10) 0.3011(6) 0.4876(8) 0.0768(9) Uiso 1.000000 GR . .
C13 C 0.78439(16) 0.55814(13) 0.47886(10) 0.0360(4) Uani 1.000000 . . .
H13a H 0.85892(16) 0.54293(13) 0.48134(10) 0.0432(5) Uiso 1.000000 R . .
H13b H 0.77684(16) 0.61821(13) 0.48942(10) 0.0432(5) Uiso 1.000000 R . .
C14 C 0.72069(18) 0.50550(14) 0.52673(10) 0.0420(4) Uani 1.000000 . . .
H14a H 0.75000(18) 0.44860(14) 0.53091(10) 0.0504(5) Uiso 1.000000 R . .
H14b H 0.71732(18) 0.53141(14) 0.57189(10) 0.0504(5) Uiso 1.000000 R . .
C15 C 0.61345(18) 0.50348(18) 0.49359(11) 0.0478(5) Uani 1.000000 . . .
H15a H 0.58515(18) 0.44602(18) 0.49305(11) 0.0574(6) Uiso 1.000000 R . .
H15b H 0.56416(18) 0.54029(18) 0.51774(11) 0.0574(6) Uiso 1.000000 R . .
C16 C 0.63236(15) 0.53499(15) 0.42215(11) 0.0387(4) Uani 1.000000 . . .
H16a H 0.60042(15) 0.59066(15) 0.41588(11) 0.0464(5) Uiso 1.000000 R . .
H16b H 0.60184(15) 0.49604(15) 0.38890(11) 0.0464(5) Uiso 1.000000 R . .
C17 C 0.7204(2) 0.32663(15) 0.36819(12) 0.0498(5) Uani 1.000000 . . .
H17a H 0.7773(2) 0.33480(15) 0.40107(12) 0.0597(7) Uiso 1.000000 R . .
H17b H 0.6538(2) 0.34181(15) 0.39007(12) 0.0597(7) Uiso 1.000000 R . .
C18 C 0.7174(3) 0.23813(17) 0.34553(15) 0.0694(9) Uani 1.000000 . . .
H18a H 0.7712(3) 0.20483(17) 0.36897(15) 0.0832(11) Uiso 1.000000 R . .
H18b H 0.6484(3) 0.21314(17) 0.35464(15) 0.0832(11) Uiso 1.000000 R . .
C19 C 0.7385(3) 0.24096(16) 0.27080(14) 0.0623(7) Uani 1.000000 . . .
H19a H 0.8126(3) 0.22924(16) 0.26100(14) 0.0748(9) Uiso 1.000000 R . .
H19b H 0.6946(3) 0.20028(16) 0.24633(14) 0.0748(9) Uiso 1.000000 R . .
C20 C 0.7103(2) 0.32958(15) 0.25206(12) 0.0493(5) Uani 1.000000 . . .
H20a H 0.6351(2) 0.33434(15) 0.24214(12) 0.0591(6) Uiso 1.000000 R . .
H20b H 0.7502(2) 0.34821(15) 0.21221(12) 0.0591(6) Uiso 1.000000 R . .
C21 C 0.94234(16) 0.56514(12) 0.18013(10) 0.0358(4) Uani 1.000000 . . .
H21a H 0.89594(16) 0.57818(12) 0.14179(10) 0.0430(5) Uiso 1.000000 R . .
H21b H 0.93952(16) 0.61199(12) 0.21256(10) 0.0430(5) Uiso 1.000000 R . .
C22 C 1.05309(19) 0.55186(15) 0.15570(13) 0.0478(5) Uani 1.000000 . . .
H22a H 1.06384(19) 0.57740(15) 0.11089(13) 0.0573(6) Uiso 1.000000 R . .
H22b H 1.10401(19) 0.57570(15) 0.18774(13) 0.0573(6) Uiso 1.000000 R . .
C23 C 1.0626(2) 0.45643(16) 0.15224(13) 0.0504(5) Uani 1.000000 . . .
H23a H 1.0351(2) 0.43432(16) 0.10927(13) 0.0605(7) Uiso 1.000000 R . .
H23b H 1.1356(2) 0.43809(16) 0.15791(13) 0.0605(7) Uiso 1.000000 R . .
C24 C 0.99701(19) 0.43049(14) 0.21034(12) 0.0447(5) Uani 1.000000 . . .
H24a H 1.03723(19) 0.43323(14) 0.25276(12) 0.0536(6) Uiso 1.000000 R . .
H24b H 0.97151(19) 0.37270(14) 0.20411(12) 0.0536(6) Uiso 1.000000 R . .
C25 C 0.6882(11) 0.6760(5) 0.2796(9) 0.050(3) Uani 0.52(3) D U 1
H25a H 0.6975(11) 0.6847(5) 0.3285(9) 0.060(3) Uiso 0.52(3) R . 1
H25b H 0.7327(11) 0.7157(5) 0.2546(9) 0.060(3) Uiso 0.52(3) R . 1
C26 C 0.5756(11) 0.6840(10) 0.2593(9) 0.059(3) Uani 0.52(3) D U 1
H26a H 0.5318(11) 0.6880(10) 0.3001(9) 0.070(4) Uiso 0.52(3) R . 1
H26b H 0.5660(11) 0.7358(10) 0.2328(9) 0.070(4) Uiso 0.52(3) R . 1
C27 C 0.5417(9) 0.6101(8) 0.2180(10) 0.067(3) Uani 0.52(3) D U 1
H27a H 0.4790(9) 0.5837(8) 0.2376(10) 0.080(3) Uiso 0.52(3) R . 1
H27b H 0.5264(9) 0.6269(8) 0.1711(10) 0.080(3) Uiso 0.52(3) R . 1
C28 C 0.6302(7) 0.5534(7) 0.2205(7) 0.052(2) Uani 0.52(3) D U 1
H28a H 0.6568(7) 0.5429(7) 0.1745(7) 0.062(3) Uiso 0.52(3) R . 1
H28b H 0.6092(7) 0.4994(7) 0.2405(7) 0.062(3) Uiso 0.52(3) R . 1
C28A C 0.6494(12) 0.5719(11) 0.2032(7) 0.063(3) Uani 0.48(3) D U 2
H28c H 0.6926(12) 0.5776(11) 0.1622(7) 0.076(3) Uiso 0.48(3) R . 2
H28d H 0.6251(12) 0.5134(11) 0.2061(7) 0.076(3) Uiso 0.48(3) R . 2
C26A C 0.5717(11) 0.6947(11) 0.2526(10) 0.059(3) Uani 0.48(3) D U 2
H26c H 0.5302(11) 0.6829(11) 0.2934(10) 0.071(3) Uiso 0.48(3) R . 2
H26d H 0.5564(11) 0.7514(11) 0.2355(10) 0.071(3) Uiso 0.48(3) R . 2
C25A C 0.6872(11) 0.6790(5) 0.2624(9) 0.046(3) Uani 0.48(3) D U 2
H25c H 0.7095(11) 0.7025(5) 0.3061(9) 0.055(3) Uiso 0.48(3) R . 2
H25d H 0.7268(11) 0.7074(5) 0.2264(9) 0.055(3) Uiso 0.48(3) R . 2
C27A C 0.5603(11) 0.6281(9) 0.1992(6) 0.061(3) Uani 0.48(3) D U 2
H27c H 0.5573(11) 0.6542(9) 0.1541(6) 0.073(3) Uiso 0.48(3) R . 2
H27d H 0.4952(11) 0.5965(9) 0.2065(6) 0.073(3) Uiso 0.48(3) R . 2
H H 0.9686(18) 0.4889(14) 0.3793(11) 0.033(6) Uiso 1.000000 . . .
Ha H 1.1150(19) 0.5711(15) 0.3282(12) 0.040(6) Uiso 1.000000 . . .


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 N1 1.8776(14) . ?
Al1 N2 1.8747(15) . ?
Al1 H 1.57(2) . ?
Al1 Ha 1.59(2) . ?
Na1 O1 2.3003(14) . ?
Na1 O2 2.3239(16) . ?
Na1 O3 2.3393(15) . ?
Na1 O4 2.3216(16) . ?
Na1 H 2.25(2) . ?
Si1 N1 1.7284(14) . ?
Si1 C1 1.8806(18) . ?
Si1 C2 1.8848(19) . ?
Si1 C3 1.8693(19) . ?
Si2 N1 1.7206(13) . ?
Si2 C4 1.8816(19) . ?
Si2 C5 1.875(2) . ?
Si2 C6 1.873(2) . ?
Si3 N2 1.7155(16) . ?
Si3 C7 1.880(2) . ?
Si3 C8 1.876(3) . ?
Si3 C9 1.876(3) . ?
Si4 N2 1.7163(15) . ?
Si4 C10 1.881(2) . ?
Si4 C11 1.879(2) . ?
Si4 C12 1.880(2) . ?
O1 C13 1.430(2) . ?
O1 C16 1.433(2) . ?
O2 C17 1.434(3) . ?
O2 C20 1.429(3) . ?
O3 C21 1.437(2) . ?
O3 C24 1.450(3) . ?
O4 C25 1.420(7) . ?
O4 C28 1.438(6) . ?
O4 C28A 1.420(7) . ?
O4 C25A 1.421(7) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.512(3) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C15 1.529(3) . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.526(3) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C17 C18 1.488(3) . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C18 C19 1.511(4) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C20 1.512(4) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C21 C22 1.520(3) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C22 C23 1.536(3) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C24 1.489(3) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 C26 1.508(8) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C26 C27 1.506(8) . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C27 C28 1.457(7) . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C28A H28c 0.9900 . ?
C28A H28d 0.9900 . ?
C28A C27A 1.459(8) . ?
C26A H26c 0.9900 . ?
C26A H26d 0.9900 . ?
C26A C25A 1.519(8) . ?
C26A C27A 1.511(8) . ?
C25A H25c 0.9900 . ?
C25A H25d 0.9900 . ?
C27A H27c 0.9900 . ?
C27A H27d 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 117.51(6) . . ?
H Al1 N1 109.4(8) . . ?
H Al1 N2 104.8(8) . . ?
Ha Al1 N1 107.5(9) . . ?
Ha Al1 N2 111.4(9) . . ?
Ha Al1 H 105.6(12) . . ?
O2 Na1 O1 91.61(6) . . ?
O3 Na1 O1 171.68(6) . . ?
O3 Na1 O2 95.58(6) . . ?
O4 Na1 O1 86.99(6) . . ?
O4 Na1 O2 101.12(6) . . ?
O4 Na1 O3 87.51(6) . . ?
H Na1 O1 85.6(6) . . ?
H Na1 O2 109.3(6) . . ?
H Na1 O3 95.9(6) . . ?
H Na1 O4 148.8(6) . . ?
C1 Si1 N1 112.40(7) . . ?
C2 Si1 N1 113.98(8) . . ?
C2 Si1 C1 103.77(9) . . ?
C3 Si1 N1 111.36(8) . . ?
C3 Si1 C1 107.19(9) . . ?
C3 Si1 C2 107.63(9) . . ?
C4 Si2 N1 112.81(8) . . ?
C5 Si2 N1 111.77(8) . . ?
C5 Si2 C4 107.27(10) . . ?
C6 Si2 N1 115.36(8) . . ?
C6 Si2 C4 103.75(10) . . ?
C6 Si2 C5 105.13(12) . . ?
C7 Si3 N2 111.12(9) . . ?
C8 Si3 N2 114.80(11) . . ?
C8 Si3 C7 104.91(13) . . ?
C9 Si3 N2 112.11(11) . . ?
C9 Si3 C7 106.86(14) . . ?
C9 Si3 C8 106.46(15) . . ?
C10 Si4 N2 114.66(11) . . ?
C11 Si4 N2 113.42(9) . . ?
C11 Si4 C10 104.73(13) . . ?
C12 Si4 N2 112.42(9) . . ?
C12 Si4 C10 105.30(14) . . ?
C12 Si4 C11 105.45(12) . . ?
C13 O1 Na1 130.38(11) . . ?
C16 O1 Na1 123.00(12) . . ?
C16 O1 C13 106.06(14) . . ?
C17 O2 Na1 122.37(13) . . ?
C20 O2 Na1 128.76(13) . . ?
C20 O2 C17 107.69(16) . . ?
C21 O3 Na1 115.43(11) . . ?
C24 O3 Na1 116.45(12) . . ?
C24 O3 C21 108.78(15) . . ?
C28 O4 C25 114.7(7) . . ?
C25A O4 C28A 97.5(10) . . ?
Si1 N1 Al1 112.76(7) . . ?
Si2 N1 Al1 128.17(8) . . ?
Si2 N1 Si1 118.75(8) . . ?
Si3 N2 Al1 113.56(8) . . ?
Si4 N2 Al1 116.63(8) . . ?
Si4 N2 Si3 127.56(9) . . ?
H1a C1 Si1 109.5 . . ?
H1b C1 Si1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 Si1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 Si1 109.5 . . ?
H2b C2 Si1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 Si1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 Si1 109.5 . . ?
H3b C3 Si1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 Si1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4a C4 Si2 109.5 . . ?
H4b C4 Si2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 Si2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5a C5 Si2 109.5 . . ?
H5b C5 Si2 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 Si2 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 Si2 109.5 . . ?
H6b C6 Si2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 Si2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7a C7 Si3 109.5 . . ?
H7b C7 Si3 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 Si3 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8a C8 Si3 109.5 . . ?
H8b C8 Si3 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 Si3 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 Si3 109.5 . . ?
H9b C9 Si3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 Si3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 Si4 109.5 . . ?
H10b C10 Si4 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 Si4 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 Si4 109.5 . . ?
H11b C11 Si4 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 Si4 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 Si4 109.5 . . ?
H12b C12 Si4 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 Si4 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 O1 110.84(10) . . ?
H13b C13 O1 110.84(11) . . ?
H13b C13 H13a 108.9 . . ?
C14 C13 O1 104.56(16) . . ?
C14 C13 H13a 110.84(12) . . ?
C14 C13 H13b 110.84(11) . . ?
H14a C14 C13 111.11(12) . . ?
H14b C14 C13 111.11(11) . . ?
H14b C14 H14a 109.1 . . ?
C15 C14 C13 103.26(17) . . ?
C15 C14 H14a 111.11(14) . . ?
C15 C14 H14b 111.11(12) . . ?
H15a C15 C14 110.86(14) . . ?
H15b C15 C14 110.86(12) . . ?
H15b C15 H15a 108.9 . . ?
C16 C15 C14 104.48(17) . . ?
C16 C15 H15a 110.86(13) . . ?
C16 C15 H15b 110.86(13) . . ?
C15 C16 O1 106.46(17) . . ?
H16a C16 O1 110.44(12) . . ?
H16a C16 C15 110.44(13) . . ?
H16b C16 O1 110.44(11) . . ?
H16b C16 C15 110.44(13) . . ?
H16b C16 H16a 108.6 . . ?
H17a C17 O2 110.16(13) . . ?
H17b C17 O2 110.16(13) . . ?
H17b C17 H17a 108.5 . . ?
C18 C17 O2 107.73(19) . . ?
C18 C17 H17a 110.16(19) . . ?
C18 C17 H17b 110.16(19) . . ?
H18a C18 C17 110.68(19) . . ?
H18b C18 C17 110.68(19) . . ?
H18b C18 H18a 108.8 . . ?
C19 C18 C17 105.3(2) . . ?
C19 C18 H18a 110.7(2) . . ?
C19 C18 H18b 110.7(2) . . ?
H19a C19 C18 111.1(2) . . ?
H19b C19 C18 111.14(18) . . ?
H19b C19 H19a 109.1 . . ?
C20 C19 C18 103.1(2) . . ?
C20 C19 H19a 111.14(18) . . ?
C20 C19 H19b 111.14(15) . . ?
C19 C20 O2 104.54(19) . . ?
H20a C20 O2 110.84(14) . . ?
H20a C20 C19 110.84(17) . . ?
H20b C20 O2 110.84(12) . . ?
H20b C20 C19 110.84(16) . . ?
H20b C20 H20a 108.9 . . ?
H21a C21 O3 110.39(10) . . ?
H21b C21 O3 110.39(10) . . ?
H21b C21 H21a 108.6 . . ?
C22 C21 O3 106.65(16) . . ?
C22 C21 H21a 110.39(12) . . ?
C22 C21 H21b 110.39(12) . . ?
H22a C22 C21 111.12(12) . . ?
H22b C22 C21 111.12(13) . . ?
H22b C22 H22a 109.1 . . ?
C23 C22 C21 103.23(18) . . ?
C23 C22 H22a 111.12(14) . . ?
C23 C22 H22b 111.12(15) . . ?
H23a C23 C22 111.49(15) . . ?
H23b C23 C22 111.49(14) . . ?
H23b C23 H23a 109.3 . . ?
C24 C23 C22 101.41(19) . . ?
C24 C23 H23a 111.49(14) . . ?
C24 C23 H23b 111.49(14) . . ?
C23 C24 O3 105.75(18) . . ?
H24a C24 O3 110.59(11) . . ?
H24a C24 C23 110.59(14) . . ?
H24b C24 O3 110.59(11) . . ?
H24b C24 C23 110.59(13) . . ?
H24b C24 H24a 108.7 . . ?
H25b C25 H25a 109.3 . . ?
C26 C25 H25a 111.5(8) . . ?
C26 C25 H25b 111.5(9) . . ?
H26a C26 C25 109.5(8) . . ?
H26b C26 C25 109.5(9) . . ?
H26b C26 H26a 108.05345810(2) . . ?
C27 C26 C25 110.9(9) . . ?
C27 C26 H26a 109.5(9) . . ?
C27 C26 H26b 109.5(9) . . ?
H27a C27 C26 110.9(9) . . ?
H27b C27 C26 110.9(9) . . ?
H27b C27 H27a 108.9 . . ?
C28 C27 C26 104.3(8) . . ?
C28 C27 H27a 110.9(5) . . ?
C28 C27 H27b 110.9(6) . . ?
H28a C28 C27 110.2(6) . . ?
H28b C28 C27 110.2(5) . . ?
H28b C28 H28a 108.5 . . ?
H28d C28A H28c 108.3 . . ?
C27A C28A H28c 109.8(6) . . ?
C27A C28A H28d 109.8(6) . . ?
H26d C26A H26c 110.4 . . ?
C25A C26A H26c 112.9(10) . . ?
C25A C26A H26d 112.9(8) . . ?
C27A C26A H26c 112.9(10) . . ?
C27A C26A H26d 112.9(8) . . ?
C27A C26A C25A 93.9(12) . . ?
H25c C25A C26A 109.5(8) . . ?
H25d C25A C26A 109.5(10) . . ?
H25d C25A H25c 108.1 . . ?
C26A C27A C28A 108.8(9) . . ?
H27c C27A C28A 109.9(6) . . ?
H27c C27A C26A 109.9(9) . . ?
H27d C27A C28A 109.9(6) . . ?
H27d C27A C26A 109.9(9) . . ?
H27d C27A H27c 108.3 . . ?
Na1 H Al1 145.3(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O4 C25 1 1.4300 0.0100 0.0098
O4 C28 1 1.4300 0.0100 -0.0084
O4 C28A 1 1.4300 0.0100 0.0099
O4 C25A 1 1.4300 0.0100 0.0093
C25 C26 1 1.5300 0.0100 0.0220
C26 C27 1 1.5300 0.0100 0.0242
C27 C28 1 1.5300 0.0100 0.0733
C26A C27A 1 1.5300 0.0100 0.0192
C25A C26A 1 1.5300 0.0100 0.0107
C27A C28A 1 1.5300 0.0100 0.0706

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
O4 C25 0.0100 0.0347 -0.0042
O4 C26 0.0100 0.0278 0.0101
O4 C27 0.0100 0.0373 -0.0106
O4 C28 0.0100 0.0286 0.0041
O4 C28A 0.0100 0.0290 -0.0051
O4 C26A 0.0100 0.0337 -0.0034
O4 C25A 0.0100 0.0332 0.0037
O4 C27A 0.0100 0.0266 0.0034
C25 C26 0.0100 0.0472 -0.0055
C25 C27 0.0100 0.0409 -0.0035
C25 C28 0.0100 0.0345 0.0040
C26 C27 0.0100 0.0547 0.0029
C26 C28 0.0100 0.0347 -0.0126
C27 C28 0.0100 0.0465 0.0102
C28A C26A 0.0100 0.0529 -0.0123
C28A C25A 0.0100 0.0364 0.0128
C28A C27A 0.0100 0.0499 0.0001
C26A C25A 0.0100 0.0411 -0.0030
C26A C27A 0.0100 0.0707 -0.0050
C25A C27A 0.0100 0.0324 -0.0097

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O4 C25 0.0200
O4 C28 0.0200
O4 C28A 0.0200
O4 C25A 0.0200
C25 C26 0.0200
C26 C27 0.0200
C27 C28 0.0200
C28A C27A 0.0200
C26A C25A 0.0200
C26A C27A 0.0200

####################################################################### 
# 
# 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_VP1704
_database_code_depnum_ccdc_archive 'CCDC 1579614'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_audit_creation_date             2017-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_formula_moiety         'C20 H54 Al Li N2 O4 Si4, C7 H8'
_chemical_formula_sum            'C27 H62 Al Li N2 O4 Si4'
_chemical_formula_weight         625.07
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.21266 0.24195 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li 0.00116 0.00033 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   12.3904(3)
_cell_length_b                   14.4124(3)
_cell_length_c                   21.2850(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3800.98(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15751
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      72.9640
_cell_measurement_theta_min      5.1580
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.0922
_exptl_crystal_description       needle
_exptl_crystal_F_000             1375.9205
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30698
_diffrn_reflns_theta_full        73.4853
_diffrn_reflns_theta_max         73.49
_diffrn_reflns_theta_min         3.70
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9862
_diffrn_measured_fraction_theta_max 0.9855
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -69.00   21.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   77.00   1.0000   18.6150
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00  125.00   1.0000   18.6150
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -16.00   82.00   1.0000   18.6150
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -37.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -17.00  100.00   1.0000   18.6150
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -19.0000 -180.0000 117

#__ type_ start__ end____ width___ exp.time_
  7 omega  -14.00   86.00   1.0000   18.6150
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   18.00  113.00   1.0000   18.6150
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00  142.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00  116.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 11 omega  100.00  178.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   42.00  142.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 13 omega   78.00  178.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  116.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   92.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   92.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   94.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 18 omega   78.00  178.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   90.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 20 omega   42.00  122.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -126.0000  119.0000 80

#__ type_ start__ end____ width___ exp.time_
 21 omega   42.00   91.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 22 omega   41.00   92.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   92.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000   90.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0465721000
_diffrn_orient_matrix_UB_12      0.0001330000
_diffrn_orient_matrix_UB_13      0.0670589000
_diffrn_orient_matrix_UB_21      -0.1135858000
_diffrn_orient_matrix_UB_22      -0.0178218000
_diffrn_orient_matrix_UB_23      -0.0266789000
_diffrn_orient_matrix_UB_31      0.0191836000
_diffrn_orient_matrix_UB_32      -0.1054482000
_diffrn_orient_matrix_UB_33      0.0045957000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.976
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                7190
_reflns_number_total             7551
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.2883
_refine_diff_density_min         -0.2592
_refine_diff_density_rms         0.0475
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.044(16)
_refine_ls_d_res_high            0.8041
_refine_ls_d_res_low             11.9340
_refine_ls_goodness_of_fit_ref   1.0222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.0222
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0837
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,
 H17b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C5(H5a,
 H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c),
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C21(H21a,H21b,
 H21c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Al1 Al 0.19119(4) 0.60810(3) 0.68037(2) 0.01935(10) Uani 1.000000 .
Li1 Li -0.0092(3) 0.5872(2) 0.73692(15) 0.0311(7) Uani 1.000000 .
Si1 Si 0.35373(4) 0.57737(3) 0.79314(2) 0.02173(10) Uani 1.000000 .
Si2 Si 0.39693(4) 0.72354(3) 0.69771(2) 0.02448(11) Uani 1.000000 .
Si3 Si 0.15027(4) 0.65643(3) 0.53570(2) 0.02238(10) Uani 1.000000 .
Si4 Si 0.26241(4) 0.48371(3) 0.57331(2) 0.02522(11) Uani 1.000000 .
O1 O 0.01705(11) 0.55921(9) 0.83336(6) 0.0328(3) Uani 1.000000 .
O2 O -0.12451(12) 0.67279(11) 0.77234(8) 0.0459(4) Uani 1.000000 .
O3 O -0.11004(12) 0.58579(15) 0.65815(7) 0.0539(5) Uani 1.000000 .
O4 O -0.09331(11) 0.46212(10) 0.74934(6) 0.0353(3) Uani 1.000000 .
N1 N 0.31798(11) 0.63385(9) 0.72489(7) 0.0209(3) Uani 1.000000 .
N2 N 0.20917(11) 0.59036(9) 0.59387(6) 0.0208(3) Uani 1.000000 .
C1 C 0.50202(15) 0.54843(14) 0.79523(10) 0.0333(4) Uani 1.000000 .
H1a H 0.5211(3) 0.5123(9) 0.7578(4) 0.0499(6) Uiso 1.000000 GR
H1b H 0.54422(15) 0.60593(14) 0.7959(7) 0.0499(6) Uiso 1.000000 GR
H1c H 0.5179(3) 0.5120(9) 0.8330(4) 0.0499(6) Uiso 1.000000 GR
C2 C 0.32171(19) 0.64961(15) 0.86391(9) 0.0363(4) Uani 1.000000 .
H2a H 0.3591(11) 0.7094(5) 0.8608(4) 0.0544(7) Uiso 1.000000 GR
H2b H 0.2437(2) 0.6601(10) 0.8661(4) 0.0544(7) Uiso 1.000000 GR
H2c H 0.3457(12) 0.6171(5) 0.90188(11) 0.0544(7) Uiso 1.000000 GR
C3 C 0.28332(15) 0.46416(12) 0.80793(9) 0.0291(4) Uani 1.000000 .
H3a H 0.2065(3) 0.47560(15) 0.8156(7) 0.0436(6) Uiso 1.000000 GR
H3b H 0.2915(10) 0.4238(4) 0.7712(3) 0.0436(6) Uiso 1.000000 GR
H3c H 0.3152(8) 0.4339(5) 0.8448(4) 0.0436(6) Uiso 1.000000 GR
C4 C 0.47018(19) 0.78995(15) 0.76059(11) 0.0424(5) Uani 1.000000 .
H4a H 0.41762(19) 0.8201(10) 0.7883(5) 0.0636(8) Uiso 1.000000 GR
H4b H 0.5149(11) 0.7472(2) 0.7852(5) 0.0636(8) Uiso 1.000000 GR
H4c H 0.5162(11) 0.8371(8) 0.74110(11) 0.0636(8) Uiso 1.000000 GR
C5 C 0.50105(18) 0.68187(16) 0.64006(11) 0.0433(5) Uani 1.000000 .
H5a H 0.5465(9) 0.6347(9) 0.6600(3) 0.0650(8) Uiso 1.000000 GR
H5b H 0.46494(18) 0.6550(11) 0.6034(4) 0.0650(8) Uiso 1.000000 GR
H5c H 0.5460(9) 0.7342(3) 0.6267(6) 0.0650(8) Uiso 1.000000 GR
C6 C 0.31607(16) 0.81424(13) 0.65624(10) 0.0335(4) Uani 1.000000 .
H6a H 0.2790(10) 0.7863(3) 0.6203(4) 0.0503(6) Uiso 1.000000 GR
H6b H 0.2627(9) 0.8404(8) 0.6852(2) 0.0503(6) Uiso 1.000000 GR
H6c H 0.3642(2) 0.8636(6) 0.6415(7) 0.0503(6) Uiso 1.000000 GR
C7 C 0.06208(15) 0.75175(12) 0.56570(9) 0.0297(4) Uani 1.000000 .
H7a H 0.0016(7) 0.72506(13) 0.5892(6) 0.0446(6) Uiso 1.000000 GR
H7b H 0.1041(3) 0.7923(6) 0.5934(6) 0.0446(6) Uiso 1.000000 GR
H7c H 0.0343(10) 0.7879(6) 0.53022(10) 0.0446(6) Uiso 1.000000 GR
C8 C 0.25277(17) 0.71375(14) 0.48291(9) 0.0355(4) Uani 1.000000 .
H8a H 0.3077(7) 0.7446(10) 0.50863(9) 0.0532(6) Uiso 1.000000 GR
H8b H 0.2872(9) 0.6667(2) 0.4564(5) 0.0532(6) Uiso 1.000000 GR
H8c H 0.2167(3) 0.7598(8) 0.4563(5) 0.0532(6) Uiso 1.000000 GR
C9 C 0.05785(17) 0.58683(15) 0.48348(9) 0.0363(4) Uani 1.000000 .
H9a H 0.0988(3) 0.5366(7) 0.4636(6) 0.0545(7) Uiso 1.000000 GR
H9b H -0.0008(8) 0.5605(10) 0.50871(17) 0.0545(7) Uiso 1.000000 GR
H9c H 0.0275(11) 0.6273(3) 0.4509(5) 0.0545(7) Uiso 1.000000 GR
C10 C 0.33526(16) 0.48574(15) 0.49581(9) 0.0338(4) Uani 1.000000 .
H10a H 0.2838(3) 0.4992(11) 0.46207(12) 0.0507(6) Uiso 1.000000 GR
H10b H 0.3911(9) 0.5339(8) 0.4967(3) 0.0507(6) Uiso 1.000000 GR
H10c H 0.3689(11) 0.4252(4) 0.4883(4) 0.0507(6) Uiso 1.000000 GR
C11 C 0.15614(18) 0.39128(13) 0.56906(11) 0.0403(5) Uani 1.000000 .
H11a H 0.1293(10) 0.3779(8) 0.61142(14) 0.0605(7) Uiso 1.000000 GR
H11b H 0.0964(7) 0.4128(5) 0.5427(7) 0.0605(7) Uiso 1.000000 GR
H11c H 0.1872(4) 0.3348(4) 0.5509(7) 0.0605(7) Uiso 1.000000 GR
C12 C 0.36402(19) 0.44144(14) 0.63193(9) 0.0380(5) Uani 1.000000 .
H12a H 0.4201(8) 0.4886(5) 0.6376(6) 0.0569(7) Uiso 1.000000 GR
H12b H 0.3281(3) 0.4297(11) 0.6722(2) 0.0569(7) Uiso 1.000000 GR
H12c H 0.3969(10) 0.3839(7) 0.6166(4) 0.0569(7) Uiso 1.000000 GR
C13 C -0.02505(17) 0.41105(13) 0.79033(10) 0.0354(4) Uani 1.000000 .
H13a H -0.05579(17) 0.34895(13) 0.79901(10) 0.0424(5) Uiso 1.000000 R
H13b H 0.04761(17) 0.40330(13) 0.77171(10) 0.0424(5) Uiso 1.000000 R
C14 C -0.01934(17) 0.46780(14) 0.84945(9) 0.0353(4) Uani 1.000000 .
H14a H 0.03138(17) 0.43883(14) 0.87956(9) 0.0424(5) Uiso 1.000000 R
H14b H -0.09143(17) 0.47107(14) 0.86939(9) 0.0424(5) Uiso 1.000000 R
C15 C -0.0378(2) 0.63129(16) 0.86636(11) 0.0458(5) Uani 1.000000 .
H15a H -0.0487(2) 0.61232(16) 0.91062(11) 0.0550(7) Uiso 1.000000 R
H15b H 0.0071(2) 0.68810(16) 0.86615(11) 0.0550(7) Uiso 1.000000 R
C16 C -0.1448(2) 0.65183(17) 0.83688(11) 0.0474(5) Uani 1.000000 .
H16a H -0.1795(2) 0.70530(17) 0.85798(11) 0.0568(6) Uiso 1.000000 R
H16b H -0.1932(2) 0.59743(17) 0.84045(11) 0.0568(6) Uiso 1.000000 R
C17 C -0.21877(18) 0.6696(2) 0.73399(14) 0.0633(8) Uani 1.000000 .
H17a H -0.26320(18) 0.6148(2) 0.74472(14) 0.0760(10) Uiso 1.000000 R
H17b H -0.26286(18) 0.7262(2) 0.74026(14) 0.0760(10) Uiso 1.000000 R
C18 C -0.1804(2) 0.6637(3) 0.66697(14) 0.0735(10) Uani 1.000000 .
H18a H -0.1417(2) 0.7215(3) 0.65581(14) 0.0882(12) Uiso 1.000000 R
H18b H -0.2435(2) 0.6578(3) 0.63867(14) 0.0882(12) Uiso 1.000000 R
C19 C -0.1636(2) 0.4974(3) 0.65088(12) 0.0685(9) Uani 1.000000 .
H19a H -0.2385(2) 0.5013(3) 0.66698(12) 0.0822(11) Uiso 1.000000 R
H19b H -0.1665(2) 0.4800(3) 0.60592(12) 0.0822(11) Uiso 1.000000 R
C20 C -0.1014(2) 0.4266(2) 0.68706(11) 0.0548(7) Uani 1.000000 .
H20a H -0.0289(2) 0.4178(2) 0.66857(11) 0.0658(8) Uiso 1.000000 R
H20b H -0.1397(2) 0.3663(2) 0.68694(11) 0.0658(8) Uiso 1.000000 R
C21 C 0.8975(2) 0.3123(2) 0.45846(14) 0.0583(7) Uani 1.000000 .
H21a H 0.9157(12) 0.2656(10) 0.4902(5) 0.0874(10) Uiso 1.000000 GR
H21b H 0.8754(7) 0.2814(12) 0.4195(6) 0.0874(10) Uiso 1.000000 GR
H21c H 0.9608(6) 0.3513(3) 0.4502(10) 0.0874(10) Uiso 1.000000 GR
C22 C 0.80669(17) 0.37173(14) 0.48211(9) 0.0342(4) Uani 1.000000 .
C23 C 0.79784(19) 0.46381(15) 0.46372(10) 0.0392(5) Uani 1.000000 .
H23 H 0.84957(19) 0.48895(15) 0.43551(10) 0.0470(6) Uiso 1.000000 R
C24 C 0.7162(2) 0.51907(16) 0.48533(12) 0.0510(6) Uani 1.000000 .
H24 H 0.7119(2) 0.58195(16) 0.47218(12) 0.0612(8) Uiso 1.000000 R
C25 C 0.6398(2) 0.48372(19) 0.52635(12) 0.0520(6) Uani 1.000000 .
H25 H 0.5834(2) 0.52217(19) 0.54161(12) 0.0624(8) Uiso 1.000000 R
C26 C 0.64649(19) 0.39201(18) 0.54485(10) 0.0471(5) Uani 1.000000 .
H26 H 0.59395(19) 0.36680(18) 0.57252(10) 0.0565(6) Uiso 1.000000 R
C27 C 0.72935(19) 0.33737(14) 0.52312(10) 0.0386(5) Uani 1.000000 .
H27 H 0.73379(19) 0.27459(14) 0.53648(10) 0.0464(5) Uiso 1.000000 R
H H 0.1031(18) 0.6833(15) 0.6984(10) 0.031(6) Uiso 1.000000 .
Ha H 0.1345(17) 0.5203(14) 0.7084(10) 0.030(5) Uiso 1.000000 .


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 Li1 2.776(3) . ?
Al1 N1 1.8717(14) . ?
Al1 N2 1.8721(14) . ?
Al1 H 1.59(2) . ?
Al1 Ha 1.57(2) . ?
Li1 O1 2.117(3) . ?
Li1 O2 2.032(4) . ?
Li1 O3 2.091(3) . ?
Li1 O4 2.099(4) . ?
Si1 N1 1.7232(14) . ?
Si1 C1 1.8846(19) . ?
Si1 C2 1.8737(19) . ?
Si1 C3 1.8768(18) . ?
Si2 N1 1.7211(14) . ?
Si2 C4 1.879(2) . ?
Si2 C5 1.879(2) . ?
Si2 C6 1.8686(19) . ?
Si3 N2 1.7242(14) . ?
Si3 C7 1.8679(18) . ?
Si3 C8 1.8862(19) . ?
Si3 C9 1.8849(19) . ?
Si4 N2 1.7290(14) . ?
Si4 C10 1.8807(19) . ?
Si4 C11 1.875(2) . ?
Si4 C12 1.874(2) . ?
O1 C14 1.434(2) . ?
O1 C15 1.426(3) . ?
O2 C16 1.429(3) . ?
O2 C17 1.426(3) . ?
O3 C18 1.434(4) . ?
O3 C19 1.445(4) . ?
O4 C13 1.421(2) . ?
O4 C20 1.425(2) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.503(3) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.497(4) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C17 C18 1.506(4) . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C20 1.493(4) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C21 C22 1.501(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(3) . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 Li1 123.56(8) . . ?
N2 Al1 Li1 121.20(8) . . ?
N2 Al1 N1 115.15(7) . . ?
H Al1 Li1 49.7(8) . . ?
H Al1 N1 108.7(8) . . ?
H Al1 N2 114.4(8) . . ?
Ha Al1 Li1 49.2(8) . . ?
Ha Al1 N1 110.1(8) . . ?
Ha Al1 N2 108.5(8) . . ?
Ha Al1 H 98.7(11) . . ?
O1 Li1 Al1 107.67(13) . . ?
O2 Li1 Al1 136.39(16) . . ?
O2 Li1 O1 82.19(13) . . ?
O3 Li1 Al1 100.83(12) . . ?
O3 Li1 O1 150.15(18) . . ?
O3 Li1 O2 83.32(14) . . ?
O4 Li1 Al1 126.27(15) . . ?
O4 Li1 O1 77.90(12) . . ?
O4 Li1 O2 97.21(15) . . ?
O4 Li1 O3 78.22(13) . . ?
C1 Si1 N1 112.03(8) . . ?
C2 Si1 N1 111.15(8) . . ?
C2 Si1 C1 108.09(10) . . ?
C3 Si1 N1 115.63(7) . . ?
C3 Si1 C1 104.88(9) . . ?
C3 Si1 C2 104.46(9) . . ?
C4 Si2 N1 114.69(9) . . ?
C5 Si2 N1 111.70(9) . . ?
C5 Si2 C4 107.23(11) . . ?
C6 Si2 N1 112.30(8) . . ?
C6 Si2 C4 103.83(10) . . ?
C6 Si2 C5 106.45(10) . . ?
C7 Si3 N2 114.10(8) . . ?
C8 Si3 N2 112.62(8) . . ?
C8 Si3 C7 105.99(9) . . ?
C9 Si3 N2 112.75(8) . . ?
C9 Si3 C7 103.74(9) . . ?
C9 Si3 C8 106.91(10) . . ?
C10 Si4 N2 113.04(8) . . ?
C11 Si4 N2 112.08(8) . . ?
C11 Si4 C10 107.80(10) . . ?
C12 Si4 N2 112.13(8) . . ?
C12 Si4 C10 105.46(9) . . ?
C12 Si4 C11 105.84(10) . . ?
C14 O1 Li1 111.02(14) . . ?
C15 O1 Li1 105.39(15) . . ?
C15 O1 C14 113.68(15) . . ?
C16 O2 Li1 110.63(16) . . ?
C17 O2 Li1 110.13(18) . . ?
C17 O2 C16 113.54(18) . . ?
C18 O3 Li1 104.50(19) . . ?
C19 O3 Li1 111.67(17) . . ?
C19 O3 C18 115.1(2) . . ?
C13 O4 Li1 103.12(14) . . ?
C20 O4 Li1 103.10(16) . . ?
C20 O4 C13 115.31(19) . . ?
Si1 N1 Al1 123.29(8) . . ?
Si2 N1 Al1 117.12(8) . . ?
Si2 N1 Si1 119.47(8) . . ?
Si3 N2 Al1 125.49(8) . . ?
Si4 N2 Al1 114.57(7) . . ?
Si4 N2 Si3 118.08(8) . . ?
H1a C1 Si1 109.5 . . ?
H1b C1 Si1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 Si1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 Si1 109.5 . . ?
H2b C2 Si1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 Si1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 Si1 109.5 . . ?
H3b C3 Si1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 Si1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4a C4 Si2 109.5 . . ?
H4b C4 Si2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 Si2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5a C5 Si2 109.5 . . ?
H5b C5 Si2 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 Si2 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 Si2 109.5 . . ?
H6b C6 Si2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 Si2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7a C7 Si3 109.5 . . ?
H7b C7 Si3 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 Si3 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8a C8 Si3 109.5 . . ?
H8b C8 Si3 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 Si3 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 Si3 109.5 . . ?
H9b C9 Si3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 Si3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 Si4 109.5 . . ?
H10b C10 Si4 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 Si4 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 Si4 109.5 . . ?
H11b C11 Si4 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 Si4 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 Si4 109.5 . . ?
H12b C12 Si4 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 Si4 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 O4 110.73(9) . . ?
H13b C13 O4 110.73(10) . . ?
H13b C13 H13a 108.8 . . ?
C14 C13 O4 105.09(16) . . ?
C14 C13 H13a 110.73(10) . . ?
C14 C13 H13b 110.73(11) . . ?
C13 C14 O1 108.35(15) . . ?
H14a C14 O1 110.03(10) . . ?
H14a C14 C13 110.03(11) . . ?
H14b C14 O1 110.03(10) . . ?
H14b C14 C13 110.03(11) . . ?
H14b C14 H14a 108.4 . . ?
H15a C15 O1 109.42(11) . . ?
H15b C15 O1 109.42(11) . . ?
H15b C15 H15a 108.0 . . ?
C16 C15 O1 111.07(18) . . ?
C16 C15 H15a 109.42(12) . . ?
C16 C15 H15b 109.42(13) . . ?
C15 C16 O2 106.77(18) . . ?
H16a C16 O2 110.37(12) . . ?
H16a C16 C15 110.37(12) . . ?
H16b C16 O2 110.37(13) . . ?
H16b C16 C15 110.37(13) . . ?
H16b C16 H16a 108.6 . . ?
H17a C17 O2 110.41(13) . . ?
H17b C17 O2 110.41(15) . . ?
H17b C17 H17a 108.6 . . ?
C18 C17 O2 106.60(19) . . ?
C18 C17 H17a 110.4(2) . . ?
C18 C17 H17b 110.41(16) . . ?
C17 C18 O3 111.1(2) . . ?
H18a C18 O3 109.41(14) . . ?
H18a C18 C17 109.4(2) . . ?
H18b C18 O3 109.41(15) . . ?
H18b C18 C17 109.41(14) . . ?
H18b C18 H18a 108.0 . . ?
H19a C19 O3 110.09(14) . . ?
H19b C19 O3 110.09(12) . . ?
H19b C19 H19a 108.4 . . ?
C20 C19 O3 108.08(18) . . ?
C20 C19 H19a 110.09(14) . . ?
C20 C19 H19b 110.09(15) . . ?
C19 C20 O4 105.7(2) . . ?
H20a C20 O4 110.60(12) . . ?
H20a C20 C19 110.60(14) . . ?
H20b C20 O4 110.60(12) . . ?
H20b C20 C19 110.60(14) . . ?
H20b C20 H20a 108.7 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C22 C21 H21a 109.5 . . ?
C22 C21 H21b 109.5 . . ?
C22 C21 H21c 109.5 . . ?
C23 C22 C21 120.7(2) . . ?
C27 C22 C21 121.7(2) . . ?
C27 C22 C23 117.7(2) . . ?
H23 C23 C22 119.31(14) . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.31(14) . . ?
H24 C24 C23 119.89(14) . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.89(14) . . ?
H25 C25 C24 120.30(14) . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 H25 120.30(15) . . ?
H26 C26 C25 120.11(15) . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.11(13) . . ?
C26 C27 C22 121.6(2) . . ?
H27 C27 C22 119.22(12) . . ?
H27 C27 C26 119.22(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_VP1703
_database_code_depnum_ccdc_archive 'CCDC 1579616'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_audit_creation_date             2017-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C12 H38 Al N2 Si4, C12 H32 Li N4'
_chemical_formula_sum            'C24 H70 Al Li N6 Si4'
_chemical_formula_weight         589.13
_chemical_oxdiff_formula         c15h17no5
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.21266 0.24195 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li 0.00116 0.00033 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.8785(3)
_cell_length_b                   12.5619(2)
_cell_length_c                   17.5361(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.296(2)
_cell_angle_gamma                90
_cell_volume                     3938.34(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15022
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      73.1380
_cell_measurement_theta_min      4.2940
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.9935
_exptl_crystal_description       plate
_exptl_crystal_F_000             1319.3030
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32432
_diffrn_reflns_theta_full        73.4219
_diffrn_reflns_theta_max         73.42
_diffrn_reflns_theta_min         4.30
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9905
_diffrn_measured_fraction_theta_max 0.9880
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   26.00  126.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00  113.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00  126.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   98.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega   26.00  126.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   26.00  126.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00  134.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00  126.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -134.0000 -112.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega   90.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
 18 omega   86.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   37.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
 20 omega   42.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000  150.0000 139

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000  -60.0000 110

#__ type_ start__ end____ width___ exp.time_
 23 omega  -21.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 24 omega  -44.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -90.0000 117

#__ type_ start__ end____ width___ exp.time_
 25 omega   26.00  126.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -180.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0153040000
_diffrn_orient_matrix_UB_12      0.0989523000
_diffrn_orient_matrix_UB_13      0.0495266000
_diffrn_orient_matrix_UB_21      -0.0848120000
_diffrn_orient_matrix_UB_22      0.0183339000
_diffrn_orient_matrix_UB_23      0.0080954000
_diffrn_orient_matrix_UB_31      -0.0005192000
_diffrn_orient_matrix_UB_32      -0.0701212000
_diffrn_orient_matrix_UB_33      0.0720743000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -21
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6487
_reflns_number_total             7818
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.5338
_refine_diff_density_min         -0.3554
_refine_diff_density_rms         0.0773
_refine_ls_d_res_high            0.8044
_refine_ls_d_res_low             10.2784
_refine_ls_goodness_of_fit_ref   1.0173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    121
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7818
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.0125
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0916P)²+1.3147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1458
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C22 = C21A-C22A
 1.53 with sigma of 0.01
 N5-C19 = N5-C20 = N5-C21 = N6-C22 = N6-C23 = N6-C24
 1.47 with sigma of 0.01
 N5-C19A = N5-C20A = N5-C21A = N6-C22A = N6-C23A = N6-C24A
 1.47 with sigma of 0.01
3. Rigid bond restraints
 N5, N6, C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N5 \\sim N6 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
5. Others
 Sof(C19A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C20A)=Sof(H20d)=Sof(H20e)=
 Sof(H20f)=Sof(C21A)=Sof(H21c)=Sof(H21d)=Sof(C22A)=Sof(H22c)=Sof(H22d)=
 Sof(C23A)=Sof(H23d)=Sof(H23e)=Sof(H23f)=Sof(C24A)=Sof(H24d)=Sof(H24e)=
 Sof(H24f)=1-FVAR(1)
 Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C20)=Sof(H20a)=Sof(H20b)=Sof(H20c)=
 Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(C23)=Sof(H23a)=
 Sof(H23b)=Sof(H23c)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(H24c)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C16(H16a,H16b), C21(H21a,H21b), C22(H22a,H22b), C21A(H21c,
 H21d), C22A(H22c,H22d)
6.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C5(H5a,
 H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c),
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,
 H19b,H19c), C20(H20a,H20b,H20c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c),
 C19A(H19d,H19e,H19f), C20A(H20d,H20e,H20f), C23A(H23d,H23e,H23f), C24A(H24d,
 H24e,H24f)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Al1 Al 0.23971(3) 0.57262(5) 0.70785(3) 0.02951(14) Uani 1.000000 . . .
Li1 Li 0.28413(18) 0.1912(3) 0.50601(18) 0.0319(7) Uani 1.000000 . . .
Si1 Si 0.07228(3) 0.54547(5) 0.73356(3) 0.03614(15) Uani 1.000000 . . .
Si2 Si 0.12190(3) 0.67947(4) 0.60020(3) 0.03165(14) Uani 1.000000 . . .
Si3 Si 0.29625(4) 0.78976(5) 0.77400(3) 0.03741(15) Uani 1.000000 . . .
Si4 Si 0.39693(3) 0.65853(5) 0.67451(3) 0.03459(15) Uani 1.000000 . . .
N1 N 0.14055(8) 0.61122(13) 0.68280(9) 0.0303(3) Uani 1.000000 . . .
N2 N 0.31080(9) 0.68341(13) 0.71412(9) 0.0311(3) Uani 1.000000 . . .
N3 N 0.17392(11) 0.17068(17) 0.54693(14) 0.0527(5) Uani 1.000000 . . .
N4 N 0.24264(15) 0.30176(17) 0.42574(11) 0.0545(5) Uani 1.000000 . . .
N5 N 0.37664(11) 0.23399(15) 0.57760(12) 0.0468(5) Uani 1.000000 D U .
N6 N 0.34340(11) 0.05269(15) 0.47798(10) 0.0429(4) Uani 1.000000 D U .
C1 C 0.08303(17) 0.3977(2) 0.7241(2) 0.0730(10) Uani 1.000000 . . .
H1a H 0.0765(15) 0.3772(3) 0.6705(3) 0.1095(15) Uiso 1.000000 GR . .
H1b H 0.1330(6) 0.3767(3) 0.7416(14) 0.1095(15) Uiso 1.000000 GR . .
H1c H 0.0452(10) 0.3620(2) 0.7551(12) 0.1095(15) Uiso 1.000000 GR . .
C2 C -0.02574(13) 0.5736(2) 0.70128(17) 0.0562(7) Uani 1.000000 . . .
H2a H -0.0372(4) 0.6490(5) 0.7097(12) 0.0842(10) Uiso 1.000000 GR . .
H2b H -0.0307(4) 0.5571(17) 0.6469(3) 0.0842(10) Uiso 1.000000 GR . .
H2c H -0.06065(16) 0.5295(13) 0.7304(9) 0.0842(10) Uiso 1.000000 GR . .
C3 C 0.07070(15) 0.5789(3) 0.83762(14) 0.0603(7) Uani 1.000000 . . .
H3a H 0.1203(4) 0.5662(18) 0.8599(3) 0.0904(11) Uiso 1.000000 GR . .
H3b H 0.0572(13) 0.6540(6) 0.84408(15) 0.0904(11) Uiso 1.000000 GR . .
H3c H 0.0338(10) 0.5340(13) 0.8633(3) 0.0904(11) Uiso 1.000000 GR . .
C4 C 0.06364(17) 0.8015(2) 0.61555(16) 0.0585(7) Uani 1.000000 . . .
H4a H 0.0141(5) 0.7807(2) 0.6340(13) 0.0878(10) Uiso 1.000000 GR . .
H4b H 0.0880(7) 0.8474(9) 0.6534(10) 0.0878(10) Uiso 1.000000 GR . .
H4c H 0.0583(11) 0.8402(10) 0.5673(3) 0.0878(10) Uiso 1.000000 GR . .
C5 C 0.07321(15) 0.5978(2) 0.52538(14) 0.0541(6) Uani 1.000000 . . .
H5a H 0.1003(7) 0.5308(8) 0.5180(9) 0.0812(9) Uiso 1.000000 GR . .
H5b H 0.0220(4) 0.5825(15) 0.5417(6) 0.0812(9) Uiso 1.000000 GR . .
H5c H 0.0719(11) 0.6374(7) 0.4773(4) 0.0812(9) Uiso 1.000000 GR . .
C6 C 0.20900(13) 0.7257(2) 0.55248(13) 0.0489(6) Uani 1.000000 . . .
H6a H 0.2395(5) 0.7663(14) 0.5888(4) 0.0733(9) Uiso 1.000000 GR . .
H6b H 0.2374(6) 0.6639(2) 0.5345(10) 0.0733(9) Uiso 1.000000 GR . .
H6c H 0.19587(13) 0.7711(13) 0.5090(7) 0.0733(9) Uiso 1.000000 GR . .
C7 C 0.20251(16) 0.7842(2) 0.82051(15) 0.0591(7) Uani 1.000000 . . .
H7a H 0.16348(18) 0.7784(18) 0.78128(16) 0.0886(10) Uiso 1.000000 GR . .
H7b H 0.2002(5) 0.7220(10) 0.8542(10) 0.0886(10) Uiso 1.000000 GR . .
H7c H 0.1947(6) 0.8491(8) 0.8504(11) 0.0886(10) Uiso 1.000000 GR . .
C8 C 0.2997(2) 0.9208(2) 0.72250(16) 0.0738(10) Uani 1.000000 . . .
H8a H 0.3493(5) 0.9302(10) 0.6998(14) 0.1107(15) Uiso 1.000000 GR . .
H8b H 0.2615(10) 0.9218(9) 0.6822(11) 0.1107(15) Uiso 1.000000 GR . .
H8c H 0.2902(16) 0.9787(3) 0.7586(4) 0.1107(15) Uiso 1.000000 GR . .
C9 C 0.36602(18) 0.7996(2) 0.85376(15) 0.0623(7) Uani 1.000000 . . .
H9a H 0.3766(10) 0.7283(3) 0.8737(9) 0.0935(11) Uiso 1.000000 GR . .
H9b H 0.4123(5) 0.8315(17) 0.8347(3) 0.0935(11) Uiso 1.000000 GR . .
H9c H 0.3456(6) 0.8441(15) 0.8945(6) 0.0935(11) Uiso 1.000000 GR . .
C10 C 0.46523(15) 0.7718(2) 0.6816(2) 0.0676(8) Uani 1.000000 . . .
H10a H 0.4460(7) 0.8329(7) 0.6527(12) 0.1014(12) Uiso 1.000000 GR . .
H10b H 0.4718(11) 0.7920(14) 0.7352(2) 0.1014(12) Uiso 1.000000 GR . .
H10c H 0.5135(4) 0.7497(7) 0.6605(14) 0.1014(12) Uiso 1.000000 GR . .
C11 C 0.44492(13) 0.5429(2) 0.72157(13) 0.0468(5) Uani 1.000000 . . .
H11a H 0.4566(10) 0.5609(6) 0.7747(3) 0.0702(8) Uiso 1.000000 GR . .
H11b H 0.4119(4) 0.4806(5) 0.7202(10) 0.0702(8) Uiso 1.000000 GR . .
H11c H 0.4913(6) 0.5266(10) 0.6944(7) 0.0702(8) Uiso 1.000000 GR . .
C12 C 0.39450(13) 0.6318(2) 0.56934(12) 0.0468(5) Uani 1.000000 . . .
H12a H 0.3567(8) 0.5774(11) 0.55820(18) 0.0703(8) Uiso 1.000000 GR . .
H12b H 0.3819(11) 0.6975(4) 0.54207(14) 0.0703(8) Uiso 1.000000 GR . .
H12c H 0.4437(3) 0.6065(15) 0.5528(2) 0.0703(8) Uiso 1.000000 GR . .
C13 C 0.1362(2) 0.0803(3) 0.5114(3) 0.1060(16) Uani 1.000000 . . .
H13a H 0.0823(3) 0.0853(16) 0.5206(19) 0.159(2) Uiso 1.000000 GR . .
H13b H 0.1455(18) 0.0810(17) 0.4563(4) 0.159(2) Uiso 1.000000 GR . .
H13c H 0.1554(15) 0.0139(3) 0.5333(15) 0.159(2) Uiso 1.000000 GR . .
C14 C 0.16247(18) 0.1651(3) 0.6301(2) 0.0765(10) Uani 1.000000 . . .
H14a H 0.1866(14) 0.2263(12) 0.6546(3) 0.1148(15) Uiso 1.000000 GR . .
H14b H 0.10877(19) 0.166(2) 0.6410(2) 0.1148(15) Uiso 1.000000 GR . .
H14c H 0.1844(14) 0.0991(11) 0.6499(3) 0.1148(15) Uiso 1.000000 GR . .
C15 C 0.14169(16) 0.2717(3) 0.51922(19) 0.0683(8) Uani 1.000000 . . .
H15a H 0.08660(16) 0.2693(3) 0.52437(19) 0.0820(10) Uiso 1.000000 R . .
H15b H 0.16057(16) 0.3310(3) 0.55108(19) 0.0820(10) Uiso 1.000000 R . .
C16 C 0.16137(19) 0.2921(3) 0.4372(2) 0.0787(10) Uani 1.000000 . . .
H16a H 0.13668(19) 0.3585(3) 0.4201(2) 0.0945(12) Uiso 1.000000 R . .
H16b H 0.14196(19) 0.2330(3) 0.4054(2) 0.0945(12) Uiso 1.000000 R . .
C17 C 0.2669(2) 0.4106(2) 0.44517(18) 0.0769(10) Uani 1.000000 . . .
H17a H 0.2376(11) 0.4621(2) 0.4155(12) 0.1153(15) Uiso 1.000000 GR . .
H17b H 0.2592(15) 0.4233(8) 0.4997(4) 0.1153(15) Uiso 1.000000 GR . .
H17c H 0.3201(5) 0.4188(7) 0.4332(15) 0.1153(15) Uiso 1.000000 GR . .
C18 C 0.2610(3) 0.2808(3) 0.34509(15) 0.0834(11) Uani 1.000000 . . .
H18a H 0.2313(13) 0.3280(18) 0.31224(17) 0.1250(17) Uiso 1.000000 GR . .
H18b H 0.3143(4) 0.294(2) 0.3368(4) 0.1250(17) Uiso 1.000000 GR . .
H18c H 0.2494(17) 0.2065(7) 0.3327(5) 0.1250(17) Uiso 1.000000 GR . .
C19 C 0.3567(3) 0.2238(4) 0.6569(2) 0.0559(10) Uani 0.796(4) D U 1
H19a H 0.4018(4) 0.230(2) 0.6887(2) 0.0839(14) Uiso 0.796(4) GR . 1
H19b H 0.3213(14) 0.2801(15) 0.6705(5) 0.0839(14) Uiso 0.796(4) GR . 1
H19c H 0.3336(15) 0.1541(11) 0.6655(4) 0.0839(14) Uiso 0.796(4) GR . 1
C20 C 0.4145(5) 0.3356(5) 0.5671(7) 0.0569(15) Uani 0.796(4) D U 1
H20a H 0.3801(8) 0.3937(5) 0.579(2) 0.085(2) Uiso 0.796(4) GR . 1
H20b H 0.4582(13) 0.3391(13) 0.6009(16) 0.085(2) Uiso 0.796(4) GR . 1
H20c H 0.4306(17) 0.3422(13) 0.5140(9) 0.085(2) Uiso 0.796(4) GR . 1
C21 C 0.43330(16) 0.1517(2) 0.55461(18) 0.0484(7) Uani 0.796(4) D U 1
H21a H 0.45855(16) 0.1747(2) 0.50729(18) 0.0581(9) Uiso 0.796(4) R . 1
H21b H 0.47172(16) 0.1447(2) 0.59516(18) 0.0581(9) Uiso 0.796(4) R . 1
C22 C 0.3962(2) 0.0455(3) 0.54157(18) 0.0486(8) Uani 0.796(4) D U 1
H22a H 0.3695(2) 0.0235(3) 0.58828(18) 0.0583(10) Uiso 0.796(4) R . 1
H22b H 0.4346(2) -0.0089(3) 0.53024(18) 0.0583(10) Uiso 0.796(4) R . 1
C23 C 0.2996(3) -0.0492(3) 0.4761(3) 0.0665(12) Uani 0.796(4) D U 1
H23a H 0.3339(4) -0.1094(4) 0.4698(18) 0.0998(18) Uiso 0.796(4) GR . 1
H23b H 0.2721(14) -0.0573(13) 0.5240(8) 0.0998(18) Uiso 0.796(4) GR . 1
H23c H 0.2641(13) -0.0474(11) 0.4333(11) 0.0998(18) Uiso 0.796(4) GR . 1
C24 C 0.3774(3) 0.0534(3) 0.4029(2) 0.0513(11) Uani 0.796(4) D U 1
H24a H 0.4037(14) 0.1210(10) 0.3952(7) 0.0769(16) Uiso 0.796(4) GR . 1
H24b H 0.4130(11) -0.0057(14) 0.3990(6) 0.0769(16) Uiso 0.796(4) GR . 1
H24c H 0.3384(3) 0.045(2) 0.3638(2) 0.0769(16) Uiso 0.796(4) GR . 1
C19A C 0.3428(13) 0.2561(17) 0.6553(7) 0.0559(10) Uani 0.204(4) D . 2
H19d H 0.313(6) 0.195(4) 0.671(3) 0.0839(14) Uiso 0.204(4) GR . 2
H19e H 0.3829(13) 0.268(9) 0.6926(16) 0.0839(14) Uiso 0.204(4) GR . 2
H19f H 0.311(5) 0.320(6) 0.6522(18) 0.0839(14) Uiso 0.204(4) GR . 2
C20A C 0.403(2) 0.342(2) 0.557(3) 0.0569(15) Uani 0.204(4) D . 2
H20d H 0.453(4) 0.353(4) 0.579(7) 0.085(2) Uiso 0.204(4) GR . 2
H20e H 0.405(7) 0.348(4) 0.502(3) 0.085(2) Uiso 0.204(4) GR . 2
H20f H 0.368(5) 0.395(2) 0.578(8) 0.085(2) Uiso 0.204(4) GR . 2
C21A C 0.4062(6) 0.1292(7) 0.6007(6) 0.0484(7) Uani 0.204(4) D . 2
H21c H 0.4545(6) 0.1348(7) 0.6282(6) 0.0581(9) Uiso 0.204(4) R . 2
H21d H 0.3700(6) 0.0882(7) 0.6316(6) 0.0581(9) Uiso 0.204(4) R . 2
C22A C 0.4152(6) 0.0832(11) 0.5202(6) 0.0486(8) Uani 0.204(4) D . 2
H22c H 0.4472(6) 0.0191(11) 0.5238(6) 0.0583(10) Uiso 0.204(4) R . 2
H22d H 0.4422(6) 0.1361(11) 0.4889(6) 0.0583(10) Uiso 0.204(4) R . 2
C23A C 0.3136(15) -0.0469(12) 0.5040(12) 0.0665(12) Uani 0.204(4) D . 2
H23d H 0.265(4) -0.060(5) 0.480(6) 0.0998(18) Uiso 0.204(4) GR . 2
H23e H 0.348(4) -0.1046(18) 0.490(7) 0.0998(18) Uiso 0.204(4) GR . 2
H23f H 0.308(7) -0.045(4) 0.5595(15) 0.0998(18) Uiso 0.204(4) GR . 2
C24A C 0.3805(15) 0.0891(17) 0.4070(9) 0.0513(11) Uani 0.204(4) D . 2
H24d H 0.425(4) 0.046(6) 0.398(3) 0.0769(16) Uiso 0.204(4) GR . 2
H24e H 0.346(3) 0.081(8) 0.3638(13) 0.0769(16) Uiso 0.204(4) GR . 2
H24f H 0.395(6) 0.164(3) 0.412(3) 0.0769(16) Uiso 0.204(4) GR . 2
H H 0.2373(15) 0.518(2) 0.7884(14) 0.046(7) Uiso 1.000000 . . .
Ha H 0.2748(15) 0.490(2) 0.6448(15) 0.049(7) Uiso 1.000000 . . .


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 N1 1.8875(16) . ?
Al1 N2 1.8876(17) . ?
Al1 H 1.57(3) . ?
Al1 Ha 1.65(3) . ?
Li1 N3 2.116(4) . ?
Li1 N4 2.109(4) . ?
Li1 N5 2.140(4) . ?
Li1 N6 2.097(4) . ?
Si1 N1 1.7249(16) . ?
Si1 C1 1.874(3) . ?
Si1 C2 1.873(2) . ?
Si1 C3 1.873(3) . ?
Si2 N1 1.7144(16) . ?
Si2 C4 1.873(3) . ?
Si2 C5 1.876(2) . ?
Si2 C6 1.864(2) . ?
Si3 N2 1.7199(17) . ?
Si3 C7 1.869(3) . ?
Si3 C8 1.879(3) . ?
Si3 C9 1.873(3) . ?
Si4 N2 1.7213(17) . ?
Si4 C10 1.879(3) . ?
Si4 C11 1.876(2) . ?
Si4 C12 1.875(2) . ?
N3 C13 1.459(4) . ?
N3 C14 1.476(4) . ?
N3 C15 1.475(4) . ?
N4 C16 1.473(4) . ?
N4 C17 1.474(4) . ?
N4 C18 1.477(4) . ?
N5 C19 1.444(4) . ?
N5 C20 1.456(4) . ?
N5 C21 1.504(3) . ?
N5 C19A 1.518(9) . ?
N5 C20A 1.474(10) . ?
N5 C21A 1.475(8) . ?
N6 C22 1.460(3) . ?
N6 C23 1.501(4) . ?
N6 C24 1.453(4) . ?
N6 C22A 1.528(8) . ?
N6 C23A 1.435(9) . ?
N6 C24A 1.486(9) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.504(5) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C21 C22 1.506(4) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C19A H19d 0.9800 . ?
C19A H19e 0.9800 . ?
C19A H19f 0.9800 . ?
C20A H20d 0.9800 . ?
C20A H20e 0.9800 . ?
C20A H20f 0.9800 . ?
C21A H21c 0.9900 . ?
C21A H21d 0.9900 . ?
C21A C22A 1.533(9) . ?
C22A H22c 0.9900 . ?
C22A H22d 0.9900 . ?
C23A H23d 0.9800 . ?
C23A H23e 0.9800 . ?
C23A H23f 0.9800 . ?
C24A H24d 0.9800 . ?
C24A H24e 0.9800 . ?
C24A H24f 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 117.10(8) . . ?
H Al1 N1 106.9(10) . . ?
H Al1 N2 106.8(10) . . ?
Ha Al1 N1 111.5(10) . . ?
Ha Al1 N2 104.3(9) . . ?
Ha Al1 H 110.1(13) . . ?
N4 Li1 N3 88.95(16) . . ?
N5 Li1 N3 123.35(17) . . ?
N5 Li1 N4 119.62(18) . . ?
N6 Li1 N3 116.80(17) . . ?
N6 Li1 N4 124.49(17) . . ?
N6 Li1 N5 87.47(14) . . ?
C1 Si1 N1 110.81(10) . . ?
C2 Si1 N1 114.66(10) . . ?
C2 Si1 C1 104.86(15) . . ?
C3 Si1 N1 114.19(10) . . ?
C3 Si1 C1 108.11(16) . . ?
C3 Si1 C2 103.49(13) . . ?
C4 Si2 N1 113.18(11) . . ?
C5 Si2 N1 113.89(11) . . ?
C5 Si2 C4 106.96(14) . . ?
C6 Si2 N1 112.06(9) . . ?
C6 Si2 C4 106.03(13) . . ?
C6 Si2 C5 103.99(12) . . ?
C7 Si3 N2 112.08(10) . . ?
C8 Si3 N2 112.43(10) . . ?
C8 Si3 C7 105.95(16) . . ?
C9 Si3 N2 113.88(12) . . ?
C9 Si3 C7 105.78(13) . . ?
C9 Si3 C8 106.12(15) . . ?
C10 Si4 N2 114.73(12) . . ?
C11 Si4 N2 111.78(9) . . ?
C11 Si4 C10 105.20(13) . . ?
C12 Si4 N2 114.41(9) . . ?
C12 Si4 C10 102.24(13) . . ?
C12 Si4 C11 107.59(11) . . ?
Si1 N1 Al1 115.03(9) . . ?
Si2 N1 Al1 120.23(9) . . ?
Si2 N1 Si1 122.71(9) . . ?
Si3 N2 Al1 120.29(9) . . ?
Si4 N2 Al1 116.50(9) . . ?
Si4 N2 Si3 121.73(10) . . ?
C13 N3 Li1 112.3(2) . . ?
C14 N3 Li1 118.4(2) . . ?
C14 N3 C13 108.6(3) . . ?
C15 N3 Li1 98.41(19) . . ?
C15 N3 C13 110.5(3) . . ?
C15 N3 C14 108.1(2) . . ?
C16 N4 Li1 101.42(19) . . ?
C17 N4 Li1 110.75(19) . . ?
C17 N4 C16 109.5(3) . . ?
C18 N4 Li1 116.3(2) . . ?
C18 N4 C16 109.9(3) . . ?
C18 N4 C17 108.7(2) . . ?
C20 N5 C19 108.5(6) . . ?
C21 N5 C19 111.5(2) . . ?
C21 N5 C20 104.8(5) . . ?
C20A N5 C19A 100(3) . . ?
C21A N5 C19A 93.5(8) . . ?
C21A N5 C20A 140.4(19) . . ?
C23 N6 C22 107.4(3) . . ?
C24 N6 C22 114.9(3) . . ?
C24 N6 C23 101.9(3) . . ?
C23A N6 C22A 112.1(11) . . ?
C24A N6 C22A 87.3(11) . . ?
C24A N6 C23A 134.6(13) . . ?
H1a C1 Si1 109.5 . . ?
H1b C1 Si1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 Si1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 Si1 109.5 . . ?
H2b C2 Si1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 Si1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 Si1 109.5 . . ?
H3b C3 Si1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 Si1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4a C4 Si2 109.5 . . ?
H4b C4 Si2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 Si2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5a C5 Si2 109.5 . . ?
H5b C5 Si2 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 Si2 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 Si2 109.5 . . ?
H6b C6 Si2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 Si2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7a C7 Si3 109.5 . . ?
H7b C7 Si3 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 Si3 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8a C8 Si3 109.5 . . ?
H8b C8 Si3 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 Si3 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 Si3 109.5 . . ?
H9b C9 Si3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 Si3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 Si4 109.5 . . ?
H10b C10 Si4 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 Si4 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 Si4 109.5 . . ?
H11b C11 Si4 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 Si4 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 Si4 109.5 . . ?
H12b C12 Si4 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 Si4 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 N3 109.5 . . ?
H13b C13 N3 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 N3 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 N3 109.5 . . ?
H14b C14 N3 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 N3 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 N3 109.29(15) . . ?
H15b C15 N3 109.29(17) . . ?
H15b C15 H15a 108.0 . . ?
C16 C15 N3 111.6(3) . . ?
C16 C15 H15a 109.29(17) . . ?
C16 C15 H15b 109.3(2) . . ?
C15 C16 N4 112.4(2) . . ?
H16a C16 N4 109.12(16) . . ?
H16a C16 C15 109.12(17) . . ?
H16b C16 N4 109.12(17) . . ?
H16b C16 C15 109.1(2) . . ?
H16b C16 H16a 107.9 . . ?
H17a C17 N4 109.5 . . ?
H17b C17 N4 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 N4 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 N4 109.5 . . ?
H18b C18 N4 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 N4 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21b C21 H21a 108.1 . . ?
C22 C21 H21a 109.52(18) . . ?
C22 C21 H21b 109.52(16) . . ?
H22a C22 C21 109.64(18) . . ?
H22b C22 C21 109.64(16) . . ?
H22b C22 H22a 108.2 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H19e C19A H19d 109.5 . . ?
H19f C19A H19d 109.5 . . ?
H19f C19A H19e 109.5 . . ?
H20e C20A H20d 109.5 . . ?
H20f C20A H20d 109.5 . . ?
H20f C20A H20e 109.5 . . ?
H21d C21A H21c 109.9 . . ?
C22A C21A H21c 112.3(5) . . ?
C22A C21A H21d 112.3(7) . . ?
H22c C22A C21A 108.1(6) . . ?
H22d C22A C21A 108.1(7) . . ?
H22d C22A H22c 107.3 . . ?
H23e C23A H23d 109.5 . . ?
H23f C23A H23d 109.5 . . ?
H23f C23A H23e 109.5 . . ?
H24e C24A H24d 109.5 . . ?
H24f C24A H24d 109.5 . . ?
H24f C24A H24e 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N5 C19 1 1.4700 0.0100 0.0263
N5 C20 1 1.4700 0.0100 0.0140
N5 C21 1 1.4700 0.0100 -0.0343
N5 C19A 1 1.4700 0.0100 -0.0485
N5 C20A 1 1.4700 0.0100 -0.0045
N5 C21A 1 1.4700 0.0100 -0.0046
N6 C22 1 1.4700 0.0100 0.0098
N6 C23 1 1.4700 0.0100 -0.0307
N6 C24 1 1.4700 0.0100 0.0171
N6 C22A 1 1.4700 0.0100 -0.0575
N6 C23A 1 1.4700 0.0100 0.0345
N6 C24A 1 1.4700 0.0100 -0.0156
C21 C22 1 1.5300 0.0100 0.0240
C21A C22A 1 1.5300 0.0100 -0.0033

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
N5 C19 0.0100 0.0631 0.0053
N5 C20 0.0100 0.0518 -0.0056
N5 C21 0.0100 0.0383 0.0059
N5 C22 0.0100 0.0386 -0.0028
N6 C21 0.0100 0.0470 0.0085
N6 C22 0.0100 0.0478 0.0009
N6 C23 0.0100 0.0535 -0.0042
N6 C24 0.0100 0.0344 0.0000
C19 C20 0.0100 0.0688 -0.0076
C19 C21 0.0100 0.0575 0.0285
C20 C21 0.0100 0.0562 0.0053
C21 C22 0.0100 0.0632 -0.0074
C22 C23 0.0100 0.0774 -0.0111
C22 C24 0.0100 0.0415 -0.0038
C23 C24 0.0100 0.0548 0.0118

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
N5 C19 0.0200
N5 C20 0.0200
N5 C21 0.0200
N6 C22 0.0200
N6 C23 0.0200
N6 C24 0.0200
C21 C22 0.0200



####################################################################### 
# 
# 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_VP1701
_database_code_depnum_ccdc_archive 'CCDC 1579615'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_audit_creation_date             2017-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled Mar  2 2017 14:02:25 for OlexSys, GUI svn.r5324)
;
_chemical_formula_moiety         'C21 H61 Al Li N5 Si4'
_chemical_formula_sum            'C21 H61 Al Li N5 Si4'
_chemical_formula_weight         530.02
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.21266 0.24195 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li 0.00116 0.00033 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.2497(3)
_cell_length_b                   11.7867(2)
_cell_length_c                   16.1366(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.426(2)
_cell_angle_gamma                90
_cell_volume                     3464.84(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16238
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      73.1090
_cell_measurement_theta_min      4.4350
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.0160
_exptl_crystal_description       block
_exptl_crystal_F_000             1182.9765
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31783
_diffrn_reflns_theta_full        70.0000
_diffrn_reflns_theta_max         73.12
_diffrn_reflns_theta_min         4.47
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9892
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -30.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   86.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   37.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega  -13.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega   90.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   94.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega   42.00  142.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 13 omega   56.00  150.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  179.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000   99.0000 52

#__ type_ start__ end____ width___ exp.time_
 20 omega   42.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000   30.0000 139

#__ type_ start__ end____ width___ exp.time_
 22 omega   42.00  142.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
 23 omega  -69.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
 24 omega  -72.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
 25 omega   35.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 26 omega   26.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
 27 omega   35.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -150.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0403746000
_diffrn_orient_matrix_UB_12      -0.1076226000
_diffrn_orient_matrix_UB_13      -0.0320421000
_diffrn_orient_matrix_UB_21      0.0003737000
_diffrn_orient_matrix_UB_22      -0.0459235000
_diffrn_orient_matrix_UB_23      0.0894001000
_diffrn_orient_matrix_UB_31      -0.0742877000
_diffrn_orient_matrix_UB_32      0.0582678000
_diffrn_orient_matrix_UB_33      0.0113523000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6189
_reflns_number_total             6868
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4023
_refine_diff_density_min         -0.2559
_refine_diff_density_rms         0.0614
_refine_ls_d_res_high            0.8056
_refine_ls_d_res_low             9.8960
_refine_ls_goodness_of_fit_ref   1.0459
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    80
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.0459
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+1.1279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1040
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C6(H6a,H6b), C7(H7a,H7b)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C5(H5a,H5b,H5c), C8(H8a,H8b,H8c), C9(H9a,
 H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,
 H16c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,
 H20b,H20c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Al1 Al 0.75026(2) -0.01169(3) 0.30615(3) 0.01857(11) Uani 1.000000 .
Li1 Li 0.74723(14) 0.2573(2) 0.36913(15) 0.0248(5) Uani 1.000000 .
Si1 Si 0.90898(2) -0.02211(4) 0.26925(3) 0.02580(11) Uani 1.000000 .
Si2 Si 0.86337(2) -0.18962(3) 0.39487(3) 0.02686(11) Uani 1.000000 .
Si3 Si 0.62983(2) -0.15706(3) 0.23160(2) 0.02448(11) Uani 1.000000 .
Si4 Si 0.61600(2) -0.08288(3) 0.40832(2) 0.02137(10) Uani 1.000000 .
N1 N 0.72390(8) 0.36096(11) 0.26545(8) 0.0284(3) Uani 1.000000 .
N2 N 0.66931(7) 0.35844(11) 0.42989(8) 0.0276(3) Uani 1.000000 .
N3 N 0.82661(8) 0.29767(12) 0.46303(8) 0.0306(3) Uani 1.000000 .
N4 N 0.84230(6) -0.07781(10) 0.32932(8) 0.0214(2) Uani 1.000000 .
N5 N 0.66650(6) -0.09788(10) 0.32262(7) 0.0189(2) Uani 1.000000 .
C1 C 0.67066(10) 0.29135(16) 0.21573(11) 0.0392(4) Uani 1.000000 .
H1a H 0.6325(5) 0.2643(10) 0.2511(2) 0.0588(6) Uiso 1.000000 GR
H1b H 0.6482(6) 0.3372(4) 0.1703(5) 0.0588(6) Uiso 1.000000 GR
H1c H 0.69592(18) 0.2262(7) 0.1927(8) 0.0588(6) Uiso 1.000000 GR
C2 C 0.78222(11) 0.39867(17) 0.21270(11) 0.0404(4) Uani 1.000000 .
H2a H 0.76092(16) 0.4463(11) 0.1677(6) 0.0607(6) Uiso 1.000000 GR
H2b H 0.8188(4) 0.4424(11) 0.2461(2) 0.0607(6) Uiso 1.000000 GR
H2c H 0.8058(6) 0.33235(17) 0.1891(8) 0.0607(6) Uiso 1.000000 GR
C3 C 0.68820(11) 0.46211(14) 0.29854(11) 0.0378(4) Uani 1.000000 .
H3a H 0.72636(11) 0.51401(14) 0.32282(11) 0.0454(5) Uiso 1.000000 R
H3b H 0.66122(11) 0.50254(14) 0.25240(11) 0.0454(5) Uiso 1.000000 R
C4 C 0.63504(11) 0.43239(15) 0.36455(11) 0.0376(4) Uani 1.000000 .
H4a H 0.59169(11) 0.39346(15) 0.33794(11) 0.0451(5) Uiso 1.000000 R
H4b H 0.61790(11) 0.50313(15) 0.39021(11) 0.0451(5) Uiso 1.000000 R
C5 C 0.61093(10) 0.30764(16) 0.47669(12) 0.0381(4) Uani 1.000000 .
H5a H 0.5814(5) 0.36794(16) 0.5000(8) 0.0571(6) Uiso 1.000000 GR
H5b H 0.5795(5) 0.2603(10) 0.4395(2) 0.0571(6) Uiso 1.000000 GR
H5c H 0.63295(10) 0.2608(10) 0.5218(6) 0.0571(6) Uiso 1.000000 GR
C6 C 0.72062(10) 0.42252(14) 0.48660(11) 0.0348(4) Uani 1.000000 .
H6a H 0.74416(10) 0.48342(14) 0.45535(11) 0.0418(4) Uiso 1.000000 R
H6b H 0.69308(10) 0.45846(14) 0.53066(11) 0.0418(4) Uiso 1.000000 R
C7 C 0.77906(10) 0.34513(16) 0.52577(10) 0.0376(4) Uani 1.000000 .
H7a H 0.75527(10) 0.28222(16) 0.55467(10) 0.0451(5) Uiso 1.000000 R
H7b H 0.80964(10) 0.38821(16) 0.56761(10) 0.0451(5) Uiso 1.000000 R
C8 C 0.88068(11) 0.38224(19) 0.43919(13) 0.0478(5) Uani 1.000000 .
H8a H 0.85514(12) 0.4511(6) 0.4193(10) 0.0716(7) Uiso 1.000000 GR
H8b H 0.9137(6) 0.4007(11) 0.4874(3) 0.0716(7) Uiso 1.000000 GR
H8c H 0.9093(6) 0.3513(6) 0.3949(7) 0.0716(7) Uiso 1.000000 GR
C9 C 0.86531(11) 0.19677(19) 0.49760(12) 0.0448(5) Uani 1.000000 .
H9a H 0.8967(7) 0.1653(8) 0.4561(4) 0.0672(7) Uiso 1.000000 GR
H9b H 0.8956(7) 0.2184(3) 0.5473(6) 0.0672(7) Uiso 1.000000 GR
H9c H 0.82932(11) 0.1396(6) 0.5123(9) 0.0672(7) Uiso 1.000000 GR
C10 C 0.89648(10) 0.13518(14) 0.25502(12) 0.0359(4) Uani 1.000000 .
H10a H 0.8462(2) 0.15083(17) 0.2334(8) 0.0538(6) Uiso 1.000000 GR
H10b H 0.9056(7) 0.17346(18) 0.3086(2) 0.0538(6) Uiso 1.000000 GR
H10c H 0.9312(5) 0.1632(2) 0.2157(7) 0.0538(6) Uiso 1.000000 GR
C11 C 1.00566(9) -0.03787(19) 0.31450(14) 0.0463(5) Uani 1.000000 .
H11a H 1.0102(2) -0.0014(12) 0.3691(5) 0.0694(7) Uiso 1.000000 GR
H11b H 1.0177(3) -0.11861(19) 0.3203(9) 0.0694(7) Uiso 1.000000 GR
H11c H 1.03954(12) -0.0018(12) 0.2776(5) 0.0694(7) Uiso 1.000000 GR
C12 C 0.90759(11) -0.08812(18) 0.16368(12) 0.0436(4) Uani 1.000000 .
H12a H 0.9184(8) -0.1693(3) 0.16908(13) 0.0654(7) Uiso 1.000000 GR
H12b H 0.8590(3) -0.0779(12) 0.1355(4) 0.0654(7) Uiso 1.000000 GR
H12c H 0.9447(6) -0.0517(9) 0.1312(4) 0.0654(7) Uiso 1.000000 GR
C13 C 0.91828(12) -0.1437(2) 0.49091(14) 0.0572(6) Uani 1.000000 .
H13a H 0.9633(5) -0.1059(14) 0.47530(14) 0.0858(9) Uiso 1.000000 GR
H13b H 0.8892(4) -0.0909(12) 0.5225(6) 0.0858(9) Uiso 1.000000 GR
H13c H 0.9311(9) -0.2103(3) 0.5252(6) 0.0858(9) Uiso 1.000000 GR
C14 C 0.91352(14) -0.30514(18) 0.34166(19) 0.0668(8) Uani 1.000000 .
H14a H 0.8815(4) -0.3374(12) 0.2968(8) 0.1002(12) Uiso 1.000000 GR
H14b H 0.9576(6) -0.2736(4) 0.3186(11) 0.1002(12) Uiso 1.000000 GR
H14c H 0.9277(10) -0.3647(9) 0.3819(3) 0.1002(12) Uiso 1.000000 GR
C15 C 0.78245(8) -0.26490(13) 0.43380(11) 0.0303(3) Uani 1.000000 .
H15a H 0.7555(4) -0.2134(4) 0.4687(7) 0.0455(5) Uiso 1.000000 GR
H15b H 0.7501(4) -0.2899(10) 0.38662(11) 0.0455(5) Uiso 1.000000 GR
H15c H 0.79915(10) -0.3310(6) 0.4666(7) 0.0455(5) Uiso 1.000000 GR
C16 C 0.70275(10) -0.23157(16) 0.17518(11) 0.0387(4) Uani 1.000000 .
H16a H 0.7394(4) -0.1763(2) 0.1590(8) 0.0581(6) Uiso 1.000000 GR
H16b H 0.7265(6) -0.2889(9) 0.2116(3) 0.0581(6) Uiso 1.000000 GR
H16c H 0.68044(16) -0.2684(10) 0.1254(5) 0.0581(6) Uiso 1.000000 GR
C17 C 0.58372(10) -0.04858(17) 0.16062(10) 0.0369(4) Uani 1.000000 .
H17a H 0.5409(5) -0.0174(9) 0.1866(4) 0.0554(6) Uiso 1.000000 GR
H17b H 0.6183(3) 0.0127(6) 0.1505(7) 0.0554(6) Uiso 1.000000 GR
H17c H 0.5679(7) -0.0846(3) 0.1078(3) 0.0554(6) Uiso 1.000000 GR
C18 C 0.55728(10) -0.26609(16) 0.24819(12) 0.0405(4) Uani 1.000000 .
H18a H 0.5776(3) -0.3256(7) 0.2852(7) 0.0607(6) Uiso 1.000000 GR
H18b H 0.5156(4) -0.2300(3) 0.2733(8) 0.0607(6) Uiso 1.000000 GR
H18c H 0.5408(6) -0.2996(9) 0.19473(17) 0.0607(6) Uiso 1.000000 GR
C19 C 0.58326(9) -0.21967(15) 0.45373(10) 0.0322(3) Uani 1.000000 .
H19a H 0.5448(5) -0.2528(6) 0.4163(4) 0.0483(5) Uiso 1.000000 GR
H19b H 0.62446(18) -0.2728(4) 0.4607(8) 0.0483(5) Uiso 1.000000 GR
H19c H 0.5635(7) -0.2046(2) 0.5078(4) 0.0483(5) Uiso 1.000000 GR
C20 C 0.53189(10) 0.00488(17) 0.38222(12) 0.0403(4) Uani 1.000000 .
H20a H 0.54622(12) 0.0767(6) 0.3571(8) 0.0605(6) Uiso 1.000000 GR
H20b H 0.4988(4) -0.0367(5) 0.3429(7) 0.0605(6) Uiso 1.000000 GR
H20c H 0.5067(5) 0.0205(11) 0.43298(17) 0.0605(6) Uiso 1.000000 GR
C21 C 0.66883(10) -0.00909(14) 0.49630(10) 0.0315(3) Uani 1.000000 .
H21a H 0.7152(3) -0.0492(7) 0.5091(5) 0.0472(5) Uiso 1.000000 GR
H21b H 0.6791(6) 0.0692(4) 0.4802(3) 0.0472(5) Uiso 1.000000 GR
H21c H 0.6397(3) -0.0089(10) 0.5454(3) 0.0472(5) Uiso 1.000000 GR
H H 0.7470(11) 0.0238(17) 0.2133(12) 0.036(5) Uiso 1.000000 .
Ha H 0.7443(11) 0.1049(18) 0.3575(12) 0.039(5) Uiso 1.000000 .


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 N4 1.8692(12) . ?
Al1 N5 1.8674(12) . ?
Al1 H 1.55(2) . ?
Al1 Ha 1.61(2) . ?
Li1 N1 2.095(3) . ?
Li1 N2 2.138(3) . ?
Li1 N3 2.088(3) . ?
Li1 Ha 1.81(2) . ?
Si1 N4 1.7298(12) . ?
Si1 C10 1.8804(17) . ?
Si1 C11 1.8780(18) . ?
Si1 C12 1.8716(19) . ?
Si2 N4 1.7190(12) . ?
Si2 C13 1.874(2) . ?
Si2 C14 1.877(2) . ?
Si2 C15 1.8637(15) . ?
Si3 N5 1.7246(12) . ?
Si3 C16 1.8751(17) . ?
Si3 C17 1.8814(18) . ?
Si3 C18 1.8757(17) . ?
Si4 N5 1.7163(12) . ?
Si4 C19 1.8830(16) . ?
Si4 C20 1.8779(17) . ?
Si4 C21 1.8809(16) . ?
N1 C1 1.472(2) . ?
N1 C2 1.471(2) . ?
N1 C3 1.474(2) . ?
N2 C4 1.478(2) . ?
N2 C5 1.470(2) . ?
N2 C6 1.477(2) . ?
N3 C7 1.482(2) . ?
N3 C8 1.470(2) . ?
N3 C9 1.475(2) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.524(3) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C7 1.513(3) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Al1 N4 118.57(5) . . ?
H Al1 N4 106.7(7) . . ?
H Al1 N5 107.4(7) . . ?
Ha Al1 N4 109.9(7) . . ?
Ha Al1 N5 108.0(7) . . ?
Ha Al1 H 105.5(10) . . ?
N2 Li1 N1 86.09(10) . . ?
N3 Li1 N1 123.06(13) . . ?
N3 Li1 N2 89.52(11) . . ?
Ha Li1 N1 119.6(6) . . ?
Ha Li1 N2 125.9(7) . . ?
Ha Li1 N3 108.5(6) . . ?
C10 Si1 N4 111.00(7) . . ?
C11 Si1 N4 114.88(7) . . ?
C11 Si1 C10 104.44(9) . . ?
C12 Si1 N4 112.37(8) . . ?
C12 Si1 C10 107.68(9) . . ?
C12 Si1 C11 105.91(10) . . ?
C13 Si2 N4 112.10(8) . . ?
C14 Si2 N4 111.83(9) . . ?
C14 Si2 C13 109.66(13) . . ?
C15 Si2 N4 114.83(6) . . ?
C15 Si2 C13 104.72(9) . . ?
C15 Si2 C14 103.11(9) . . ?
C16 Si3 N5 110.63(7) . . ?
C17 Si3 N5 112.35(7) . . ?
C17 Si3 C16 109.11(9) . . ?
C18 Si3 N5 113.38(7) . . ?
C18 Si3 C16 106.02(9) . . ?
C18 Si3 C17 104.99(8) . . ?
C19 Si4 N5 115.06(7) . . ?
C20 Si4 N5 110.31(7) . . ?
C20 Si4 C19 106.55(8) . . ?
C21 Si4 N5 112.34(7) . . ?
C21 Si4 C19 105.21(8) . . ?
C21 Si4 C20 106.85(8) . . ?
C1 N1 Li1 101.89(12) . . ?
C2 N1 Li1 121.26(13) . . ?
C2 N1 C1 109.25(14) . . ?
C3 N1 Li1 104.82(12) . . ?
C3 N1 C1 110.90(14) . . ?
C3 N1 C2 108.42(14) . . ?
C4 N2 Li1 105.45(12) . . ?
C5 N2 Li1 122.06(12) . . ?
C5 N2 C4 108.55(14) . . ?
C6 N2 Li1 98.91(12) . . ?
C6 N2 C4 111.47(13) . . ?
C6 N2 C5 110.00(13) . . ?
C7 N3 Li1 99.94(12) . . ?
C8 N3 Li1 114.35(13) . . ?
C8 N3 C7 110.64(14) . . ?
C9 N3 Li1 112.72(13) . . ?
C9 N3 C7 109.42(14) . . ?
C9 N3 C8 109.39(15) . . ?
Si1 N4 Al1 112.55(7) . . ?
Si2 N4 Al1 127.44(7) . . ?
Si2 N4 Si1 119.79(7) . . ?
Si3 N5 Al1 112.22(6) . . ?
Si4 N5 Al1 122.83(7) . . ?
Si4 N5 Si3 121.88(7) . . ?
H1a C1 N1 109.5 . . ?
H1b C1 N1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 N1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 N1 109.5 . . ?
H2b C2 N1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 N1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 N1 109.12(10) . . ?
H3b C3 N1 109.12(9) . . ?
H3b C3 H3a 107.9 . . ?
C4 C3 N1 112.39(14) . . ?
C4 C3 H3a 109.12(11) . . ?
C4 C3 H3b 109.12(9) . . ?
C3 C4 N2 111.98(14) . . ?
H4a C4 N2 109.22(9) . . ?
H4a C4 C3 109.22(11) . . ?
H4b C4 N2 109.22(8) . . ?
H4b C4 C3 109.22(9) . . ?
H4b C4 H4a 107.9 . . ?
H5a C5 N2 109.5 . . ?
H5b C5 N2 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 N2 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 N2 109.48(9) . . ?
H6b C6 N2 109.48(8) . . ?
H6b C6 H6a 108.1 . . ?
C7 C6 N2 110.82(13) . . ?
C7 C6 H6a 109.48(10) . . ?
C7 C6 H6b 109.48(9) . . ?
C6 C7 N3 111.67(13) . . ?
H7a C7 N3 109.29(9) . . ?
H7a C7 C6 109.29(10) . . ?
H7b C7 N3 109.29(8) . . ?
H7b C7 C6 109.29(9) . . ?
H7b C7 H7a 107.9 . . ?
H8a C8 N3 109.5 . . ?
H8b C8 N3 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 N3 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 N3 109.5 . . ?
H9b C9 N3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 Si1 109.5 . . ?
H10b C10 Si1 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 Si1 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 Si1 109.5 . . ?
H11b C11 Si1 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 Si1 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 Si1 109.5 . . ?
H12b C12 Si1 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 Si1 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 Si2 109.5 . . ?
H13b C13 Si2 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 Si2 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 Si2 109.5 . . ?
H14b C14 Si2 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 Si2 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 Si2 109.5 . . ?
H15b C15 Si2 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 Si2 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 Si3 109.5 . . ?
H16b C16 Si3 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 Si3 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 Si3 109.5 . . ?
H17b C17 Si3 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 Si3 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 Si3 109.5 . . ?
H18b C18 Si3 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 Si3 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 Si4 109.5 . . ?
H19b C19 Si4 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 Si4 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 Si4 109.5 . . ?
H20b C20 Si4 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 Si4 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 Si4 109.5 . . ?
H21b C21 Si4 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 Si4 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
Li1 Ha Al1 154.0(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
