# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_hasj200807a
_database_code_depnum_ccdc_archive 'CCDC 2321294'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H27 N0.5 Si)'
_chemical_formula_sum            'C24 H54 N Si2'
_chemical_formula_weight         412.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H54NSi2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6659(5)
_cell_length_b                   11.1071(6)
_cell_length_c                   14.7913(8)
_cell_angle_alpha                76.376(5)
_cell_angle_beta                 86.941(4)
_cell_angle_gamma                72.404(5)
_cell_volume                     1318.67(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5658
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.4070
_cell_measurement_theta_min      4.2670
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             466
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -6 -7 0.0797
1 -6 -7 0.0751
5 1 0 0.1338
5 4 3 0.1289
3 6 6 0.1014
0 6 7 0.0956
-3 4 5 0.0798
-2 -6 -7 0.0842
1 -6 -6 0.0764
1 3 -8 0.1039
0 7 0 0.0864
-1 3 9 0.0915
-1 0 9 0.0929
-1 -4 7 0.1204
-2 5 3 0.0726
-3 2 -7 0.1171
-1 -4 -9 0.0817
3 -1 7 0.1059
1 3 9 0.0881
-5 0 -5 0.1273
5 -1 4 0.1211
3 7 1 0.1063
1 6 -2 0.0836
2 5 -5 0.0922
-2 -6 -7 0.0827
-5 1 0 0.1006
-2 -7 -5 0.0889
-4 1 5 0.1098

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.167
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.5719 -6.0890 -6.8956 -0.1030 -0.4341 -0.8950
0.6728 -5.5355 -6.6895 -0.0125 -0.0564 -0.9983
5.4830 0.6152 -0.3691 0.2160 0.9005 -0.3775
5.2271 3.8268 3.4851 0.2284 0.9549 0.1899
3.4698 5.7059 6.0621 0.1737 0.7280 0.6632
0.0314 5.8108 6.8746 0.0416 0.1779 0.9832
-3.1715 3.7308 5.0528 -0.0965 -0.3993 0.9117
-2.0924 -6.0750 -6.7748 -0.1230 -0.5174 -0.8469
0.9118 -5.8642 -5.5922 0.1352 -0.0335 -0.9903
0.6819 2.5894 -7.8962 -0.9489 0.2270 -0.2193
-0.4117 6.5794 0.4319 -0.6529 0.1571 0.7410
-1.0962 3.3701 8.6831 0.3915 -0.0927 0.9155
-0.9743 0.1382 9.2388 0.7780 -0.1856 0.6002
-0.5030 -3.7186 6.7871 0.9722 -0.2328 0.0265
-2.1425 5.4687 2.9683 -0.4058 -0.1674 0.8985
-2.8786 1.5703 -6.5366 -0.9234 -0.3831 0.0232
-0.5858 -3.9180 -9.0497 -0.4652 -0.1940 -0.8637
2.7795 -1.0621 7.1386 0.9213 0.3823 0.0706
1.3454 2.7379 9.3796 0.6588 0.2741 0.7006
-4.5475 -0.4938 -5.2209 -0.6879 -0.7257 0.0091
4.6442 -0.7427 3.5804 0.6686 0.7051 -0.2361
3.2786 6.8012 1.0301 -0.4103 0.7535 0.5137
0.9007 6.4689 -1.9232 -0.7829 0.3723 0.4984
1.5144 4.8493 -5.3649 -0.8990 0.4281 0.0922
-2.1245 -5.5694 -7.4740 -0.2404 -0.5027 -0.8304
-5.1343 0.7964 -0.0483 -0.3780 -0.7949 0.4747
-1.9443 -6.7739 -5.2505 0.0963 -0.5232 -0.8467
-4.2754 1.1179 5.2536 0.1247 -0.6661 0.7354

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9950
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.225
_diffrn_reflns_theta_min         4.291
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  33.00   1.00    1.00    --  -40.61  57.00 150.00  102
  2  ω    -73.00  36.00   1.00    1.00    --  -40.61  77.00 -90.00  109
  3  ω     12.00 114.00   1.00    1.00    --   40.61  57.00  30.00  102
  4  ω    104.00 178.00   1.00    1.00    --  104.57 111.00 -30.00   74
  5  ω    104.00 178.00   1.00    1.00    --  104.57 111.00 -90.00   74
  6  ω     28.00 109.00   1.00    1.00    --  104.57-111.00 -90.00   81
  7  ω     61.00 146.00   1.00    1.00    --  104.57 178.00 -90.00   85
  8  ω     28.00 137.00   1.00    1.00    --  104.57 -77.00-120.00  109
  9  ω     76.00 178.00   1.00    1.00    --  104.57  30.00  90.00  102
 10  ω     28.00 109.00   1.00    1.00    --  104.57-111.00  60.00   81
 11  ω     92.00 176.00   1.00    1.00    --  104.57  30.00  30.00   84
 12  ω     29.00 133.00   1.00    1.00    --  104.57 -30.00-150.00  104
 13  ω     33.00 133.00   1.00    1.00    --  104.57 -61.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0569800000
_diffrn_orient_matrix_UB_12      -0.1016873000
_diffrn_orient_matrix_UB_13      0.0917461000
_diffrn_orient_matrix_UB_21      0.1601497000
_diffrn_orient_matrix_UB_22      0.0341497000
_diffrn_orient_matrix_UB_23      -0.0037149000
_diffrn_orient_matrix_UB_31      -0.0768118000
_diffrn_orient_matrix_UB_32      0.1041852000
_diffrn_orient_matrix_UB_33      0.0553008000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4567
_reflns_number_total             5068
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     1546
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      0.941
_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)+(0.0475P)²+0.3211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Si2A-C17A \\sim Si2-C17 \\sim Si2A-C21A \\sim Si2-C21 \\sim Si2-C13 \\sim
Si2A-C13A
 with sigma of 0.02
 Si2A-N2 \\sim Si2-N2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2 \\sim Si2 \\sim C17 \\sim C21 \\sim C13 \\sim C23 \\sim C21A \\sim Si2A
\\sim C16 \\sim C15A \\sim C14 \\sim C13A \\sim C15 \\sim C20 \\sim C17A \\sim
C20A \\sim C18 \\sim C19A \\sim C18A \\sim C19 \\sim C24 \\sim C22 \\sim C24A
\\sim C22A \\sim C16A \\sim C23A: within 4A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 Si2, C21, C17, C13, N2, C23, C24, C22, C18, C19, C20, C15, C16, C14, Si2A,
 C13A, C17A, C21A, C15A, C16A, C20A, C19A, C18A, C24A, C22A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si2A, C22A, C21A, C24A, C23A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H14d)=Sof(H14e)=Sof(H14f)=Sof(C15A)=Sof(H15d)=Sof(H15e)=Sof(H15f)=
 Sof(C13A)=Sof(C16A)=Sof(H16d)=Sof(H16e)=Sof(H16f)=Sof(C17A)=Sof(C20A)=
 Sof(H20d)=Sof(H20e)=Sof(H20f)=Sof(C19A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=
 Sof(C24A)=Sof(H24d)=Sof(H24e)=Sof(H24f)=Sof(C21A)=Sof(C22A)=Sof(H22d)=
 Sof(H22e)=Sof(H22f)=Sof(C18A)=Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(Si2A)=
 Sof(C23A)=Sof(H23d)=Sof(H23e)=Sof(H23f)=1-FVAR(1)
 Sof(Si2)=Sof(H14a)=Sof(H14b)=Sof(H14c)=Sof(C21)=Sof(C17)=Sof(C13)=Sof(C23)=
 Sof(H23a)=Sof(H23b)=Sof(H23c)=Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C15)=
 Sof(H15a)=Sof(H15b)=Sof(H15c)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(H24c)=Sof(C19)=
 Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C16)=Sof(H16a)=Sof(H16b)=Sof(H16c)=Sof(C20)=
 Sof(H20a)=Sof(H20b)=Sof(H20c)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(H22c)=FVAR(1)
6.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C14(H14a,H14b,H14c), C14(H14d,H14e,H14f), C4(H4a,H4b,H4c),
 C10(H10a,H10b,H10c), C6(H6a,H6b,H6c), C8(H8a,H8b,H8c), C12(H12a,H12b,H12c),
 C7(H7a,H7b,H7c), C3(H3a,H3b,H3c), C11(H11a,H11b,H11c), C23(H23a,H23b,H23c),
 C18(H18a,H18b,H18c), C15(H15a,H15b,H15c), C24(H24a,H24b,H24c), C19(H19a,H19b,
 H19c), C16(H16a,H16b,H16c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c),
 C15A(H15d,H15e,H15f), C16A(H16d,H16e,H16f), C20A(H20d,H20e,H20f), C19A(H19d,
 H19e,H19f), C24A(H24d,H24e,H24f), C22A(H22d,H22e,H22f), C18A(H18d,H18e,H18f),
 C23A(H23d,H23e,H23f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Si1 Si 0.50090(3) 0.15749(3) -0.00153(2) 0.01331(9) Uani 1 1 d . . . . .
Si2 Si 0.0937(4) 0.3512(3) 0.4739(3) 0.0137(5) Uani 0.7123(17) 1 d D U P A 1
C9 C 0.62993(14) 0.21579(11) -0.10478(9) 0.0209(2) Uani 1 1 d . . . . .
C5 C 0.59394(15) 0.15744(11) 0.11544(8) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.27896(14) 0.27134(11) -0.01608(9) 0.0204(2) Uani 1 1 d . . . . .
C2 C 0.26948(16) 0.41627(12) -0.04642(10) 0.0263(3) Uani 1 1 d . . . . .
H2A H 0.326426 0.438602 -0.000288 0.039 Uiso 1 1 calc R U . . .
H2B H 0.155801 0.469461 -0.051171 0.039 Uiso 1 1 calc R U . . .
H2C H 0.320191 0.432745 -0.107062 0.039 Uiso 1 1 calc R U . . .
C14 C 0.16632(18) 0.07760(12) 0.56481(10) 0.0291(3) Uani 1 1 d . U . . .
H14A H 0.155825 0.063261 0.502835 0.044 Uiso 0.7123(17) 1 calc R U P A 1
H14B H 0.135894 0.010834 0.611927 0.044 Uiso 0.7123(17) 1 calc R U P A 1
H14C H 0.278709 0.072824 0.575973 0.044 Uiso 0.7123(17) 1 calc R U P A 1
H14D H 0.093001 0.064505 0.522371 0.044 Uiso 0.2877(17) 1 calc R U P A 2
H14E H 0.173172 0.014981 0.624604 0.044 Uiso 0.2877(17) 1 calc R U P A 2
H14F H 0.274195 0.064946 0.537798 0.044 Uiso 0.2877(17) 1 calc R U P A 2
C21 C 0.0043(4) 0.3551(3) 0.3557(2) 0.0205(6) Uani 0.7123(17) 1 d D U P A 1
C4 C 0.17958(16) 0.25678(13) 0.07329(10) 0.0299(3) Uani 1 1 d . . . . .
H4A H 0.182972 0.165688 0.096026 0.045 Uiso 1 1 calc R U . . .
H4B H 0.067069 0.310606 0.059706 0.045 Uiso 1 1 calc R U . . .
H4C H 0.225551 0.284783 0.120942 0.045 Uiso 1 1 calc R U . . .
C10 C 0.68129(16) 0.33332(13) -0.09412(10) 0.0273(3) Uani 1 1 d . . . . .
H10A H 0.584626 0.405375 -0.089630 0.041 Uiso 1 1 calc R U . . .
H10B H 0.743444 0.360111 -0.148349 0.041 Uiso 1 1 calc R U . . .
H10C H 0.748396 0.309084 -0.037619 0.041 Uiso 1 1 calc R U . . .
C6 C 0.55203(18) 0.29404(13) 0.13517(10) 0.0287(3) Uani 1 1 d . . . . .
H6A H 0.591855 0.351136 0.084701 0.043 Uiso 1 1 calc R U . . .
H6B H 0.603292 0.288274 0.194153 0.043 Uiso 1 1 calc R U . . .
H6C H 0.434336 0.329422 0.139187 0.043 Uiso 1 1 calc R U . . .
C8 C 0.78063(16) 0.10204(12) 0.12173(10) 0.0273(3) Uani 1 1 d . . . . .
H8A H 0.813577 0.014761 0.109792 0.041 Uiso 1 1 calc R U . . .
H8B H 0.818259 0.097691 0.184065 0.041 Uiso 1 1 calc R U . . .
H8C H 0.828365 0.158574 0.075307 0.041 Uiso 1 1 calc R U . . .
C12 C 0.54311(17) 0.25624(13) -0.20052(9) 0.0278(3) Uani 1 1 d . . . . .
H12A H 0.505213 0.185360 -0.209978 0.042 Uiso 1 1 calc R U . . .
H12B H 0.618616 0.275201 -0.249614 0.042 Uiso 1 1 calc R U . . .
H12C H 0.450385 0.333842 -0.202740 0.042 Uiso 1 1 calc R U . . .
C7 C 0.53093(19) 0.07086(14) 0.19659(9) 0.0310(3) Uani 1 1 d . . . . .
H7A H 0.412312 0.101152 0.196042 0.046 Uiso 1 1 calc R U . . .
H7B H 0.572711 0.075344 0.255596 0.046 Uiso 1 1 calc R U . . .
H7C H 0.567630 -0.019065 0.189824 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3242(5) 0.3287(4) 0.4635(2) 0.0245(7) Uani 0.7123(17) 1 d D U P A 1
C3 C 0.18740(16) 0.24098(14) -0.09002(11) 0.0309(3) Uani 1 1 d . . . . .
H3A H 0.248154 0.244868 -0.147909 0.046 Uiso 1 1 calc R U . . .
H3B H 0.079944 0.304893 -0.101532 0.046 Uiso 1 1 calc R U . . .
H3C H 0.175801 0.153855 -0.067713 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0550(4) 0.2114(4) 0.5706(2) 0.0220(7) Uani 0.7123(17) 1 d D U P A 1
C11 C 0.78555(17) 0.10550(14) -0.11155(10) 0.0326(3) Uani 1 1 d . . . . .
H11A H 0.842313 0.072507 -0.051060 0.049 Uiso 1 1 calc R U . . .
H11B H 0.855975 0.138719 -0.158470 0.049 Uiso 1 1 calc R U . . .
H11C H 0.757354 0.035135 -0.129442 0.049 Uiso 1 1 calc R U . . .
C23 C 0.0443(5) 0.2184(4) 0.3352(3) 0.0282(8) Uani 0.7123(17) 1 d . U P A 1
H23A H 0.161860 0.178096 0.338018 0.042 Uiso 0.7123(17) 1 calc R U P A 1
H23B H 0.002960 0.226301 0.272986 0.042 Uiso 0.7123(17) 1 calc R U P A 1
H23C H -0.006726 0.164360 0.381598 0.042 Uiso 0.7123(17) 1 calc R U P A 1
C18 C 0.4141(7) 0.2235(5) 0.4103(3) 0.0310(10) Uani 0.7123(17) 1 d . U P A 1
H18A H 0.395714 0.140677 0.440750 0.047 Uiso 0.7123(17) 1 calc R U P A 1
H18B H 0.530332 0.213553 0.410468 0.047 Uiso 0.7123(17) 1 calc R U P A 1
H18C H 0.372852 0.249909 0.345927 0.047 Uiso 0.7123(17) 1 calc R U P A 1
C15 C -0.1187(2) 0.20224(19) 0.56594(15) 0.0312(5) Uani 0.7123(17) 1 d . U P A
1
H15A H -0.197026 0.286667 0.566899 0.047 Uiso 0.7123(17) 1 calc R U P A 1
H15B H -0.135593 0.136732 0.619595 0.047 Uiso 0.7123(17) 1 calc R U P A 1
H15C H -0.133765 0.177505 0.508401 0.047 Uiso 0.7123(17) 1 calc R U P A 1
C24 C 0.0674(3) 0.43932(19) 0.27159(13) 0.0307(5) Uani 0.7123(17) 1 d . U P A 1
H24A H 0.045550 0.527352 0.280968 0.046 Uiso 0.7123(17) 1 calc R U P A 1
H24B H 0.012200 0.442867 0.214460 0.046 Uiso 0.7123(17) 1 calc R U P A 1
H24C H 0.184279 0.400885 0.266242 0.046 Uiso 0.7123(17) 1 calc R U P A 1
C19 C 0.4112(2) 0.2908(2) 0.55934(16) 0.0352(5) Uani 0.7123(17) 1 d . U P A 1
H19A H 0.408333 0.203933 0.592172 0.053 Uiso 0.7123(17) 1 calc R U P A 1
H19B H 0.356431 0.353595 0.596218 0.053 Uiso 0.7123(17) 1 calc R U P A 1
H19C H 0.524028 0.290971 0.550297 0.053 Uiso 0.7123(17) 1 calc R U P A 1
C16 C 0.0747(3) 0.23389(19) 0.66760(13) 0.0319(5) Uani 0.7123(17) 1 d . U P A 1
H16A H 0.180913 0.246089 0.672974 0.048 Uiso 0.7123(17) 1 calc R U P A 1
H16B H 0.066196 0.158420 0.715397 0.048 Uiso 0.7123(17) 1 calc R U P A 1
H16C H -0.010522 0.311452 0.676174 0.048 Uiso 0.7123(17) 1 calc R U P A 1
C20 C 0.3559(2) 0.45607(19) 0.41197(16) 0.0345(5) Uani 0.7123(17) 1 d . U P A 1
H20A H 0.472852 0.442080 0.406082 0.052 Uiso 0.7123(17) 1 calc R U P A 1
H20B H 0.310206 0.522981 0.447059 0.052 Uiso 0.7123(17) 1 calc R U P A 1
H20C H 0.304920 0.484344 0.349898 0.052 Uiso 0.7123(17) 1 calc R U P A 1
C22 C -0.1808(2) 0.4125(2) 0.35093(14) 0.0306(4) Uani 0.7123(17) 1 d . U P A 1
H22A H -0.228450 0.361051 0.401272 0.046 Uiso 0.7123(17) 1 calc R U P A 1
H22B H -0.221515 0.410730 0.290842 0.046 Uiso 0.7123(17) 1 calc R U P A 1
H22C H -0.210730 0.502345 0.357631 0.046 Uiso 0.7123(17) 1 calc R U P A 1
C15A C -0.0627(6) 0.2348(4) 0.6277(3) 0.0239(9) Uani 0.2877(17) 1 d . U P A 2
H15D H -0.095624 0.318236 0.645740 0.036 Uiso 0.2877(17) 1 calc R U P A 2
H15E H -0.053570 0.164337 0.683318 0.036 Uiso 0.2877(17) 1 calc R U P A 2
H15F H -0.143979 0.233309 0.584701 0.036 Uiso 0.2877(17) 1 calc R U P A 2
C13A C 0.1012(10) 0.2166(9) 0.5800(6) 0.0210(15) Uani 0.2877(17) 1 d D U P A 2
C16A C 0.2229(6) 0.2140(4) 0.6538(3) 0.0262(10) Uani 0.2877(17) 1 d . U P A 2
H16D H 0.332951 0.190864 0.629750 0.039 Uiso 0.2877(17) 1 calc R U P A 2
H16E H 0.216208 0.149672 0.710768 0.039 Uiso 0.2877(17) 1 calc R U P A 2
H16F H 0.196725 0.299958 0.667667 0.039 Uiso 0.2877(17) 1 calc R U P A 2
C17A C 0.3238(11) 0.3437(10) 0.4325(5) 0.0205(15) Uani 0.2877(17) 1 d D U P A 2
C20A C 0.3211(5) 0.4276(5) 0.3320(3) 0.0272(10) Uani 0.2877(17) 1 d . U P A 2
H20D H 0.283160 0.388072 0.288397 0.041 Uiso 0.2877(17) 1 calc R U P A 2
H20E H 0.430459 0.432367 0.315596 0.041 Uiso 0.2877(17) 1 calc R U P A 2
H20F H 0.247808 0.515244 0.328740 0.041 Uiso 0.2877(17) 1 calc R U P A 2
C19A C 0.3959(5) 0.4061(5) 0.4946(3) 0.0266(10) Uani 0.2877(17) 1 d . U P A 2
H19D H 0.327948 0.495709 0.490139 0.040 Uiso 0.2877(17) 1 calc R U P A 2
H19E H 0.505446 0.405851 0.474252 0.040 Uiso 0.2877(17) 1 calc R U P A 2
H19F H 0.400463 0.356757 0.559266 0.040 Uiso 0.2877(17) 1 calc R U P A 2
C24A C -0.0639(6) 0.4444(4) 0.2878(3) 0.0243(9) Uani 0.2877(17) 1 d . U P A 2
H24D H -0.145716 0.511928 0.311296 0.036 Uiso 0.2877(17) 1 calc R U P A 2
H24E H -0.109836 0.425701 0.235458 0.036 Uiso 0.2877(17) 1 calc R U P A 2
H24F H 0.030068 0.474622 0.267009 0.036 Uiso 0.2877(17) 1 calc R U P A 2
C21A C -0.0109(10) 0.3203(7) 0.3659(6) 0.0165(13) Uani 0.2877(17) 1 d D U P A 2
C22A C -0.1709(5) 0.2911(4) 0.4015(3) 0.0238(9) Uani 0.2877(17) 1 d . U P A 2
H22D H -0.145576 0.208416 0.447930 0.036 Uiso 0.2877(17) 1 calc R U P A 2
H22E H -0.231232 0.285740 0.349188 0.036 Uiso 0.2877(17) 1 calc R U P A 2
H22F H -0.236584 0.360819 0.429865 0.036 Uiso 0.2877(17) 1 calc R U P A 2
N2 N 0.000000 0.500000 0.500000 0.0502(5) Uani 1 2 d DS U P . .
N1 N 0.500000 0.000000 0.000000 0.0460(5) Uani 1 2 d S . P . .
C18A C 0.4354(19) 0.2076(14) 0.4360(7) 0.0265(19) Uani 0.2877(17) 1 d . U P A 2
H18D H 0.446231 0.156246 0.500336 0.040 Uiso 0.2877(17) 1 calc R U P A 2
H18E H 0.542135 0.212295 0.413165 0.040 Uiso 0.2877(17) 1 calc R U P A 2
H18F H 0.389754 0.166395 0.396839 0.040 Uiso 0.2877(17) 1 calc R U P A 2
Si2A Si 0.0995(10) 0.3508(7) 0.4675(7) 0.0145(13) Uani 0.2877(17) 1 d D U P A 2
C23A C 0.0896(11) 0.2095(11) 0.3255(8) 0.0216(17) Uani 0.2877(17) 1 d . U P A 2
H23D H 0.024608 0.194797 0.279326 0.032 Uiso 0.2877(17) 1 calc R U P A 2
H23E H 0.125018 0.130760 0.375322 0.032 Uiso 0.2877(17) 1 calc R U P A 2
H23F H 0.184638 0.230991 0.295601 0.032 Uiso 0.2877(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C9 1.9472(12) . ?
Si1 C5 1.9473(12) . ?
Si1 C1 1.9468(12) . ?
Si1 N1 1.7464(3) . ?
Si2 C21 1.936(4) . ?
Si2 C17 1.938(4) . ?
Si2 C13 1.946(4) . ?
Si2 N2 1.731(3) . ?
C9 C10 1.5435(17) . ?
C9 C12 1.5436(17) . ?
C9 C11 1.5408(17) . ?
C5 C6 1.5438(16) . ?
C5 C8 1.5466(17) . ?
C5 C7 1.5387(18) . ?
C1 C2 1.5437(16) . ?
C1 C4 1.5418(18) . ?
C1 C3 1.5386(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C14 C13 1.527(4) . ?
C14 C13A 1.541(10) . ?
C21 C23 1.551(5) . ?
C21 C24 1.553(3) . ?
C21 C22 1.535(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 C18 1.553(7) . ?
C17 C19 1.548(4) . ?
C17 C20 1.537(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 C15 1.546(3) . ?
C13 C16 1.540(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15A C13A 1.531(10) . ?
C13A C16A 1.548(8) . ?
C13A Si2A 1.953(10) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C20A 1.554(8) . ?
C17A C19A 1.529(10) . ?
C17A C18A 1.519(18) . ?
C17A Si2A 1.968(10) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C24A C21A 1.539(8) . ?
C21A C22A 1.555(9) . ?
C21A Si2A 1.969(9) . ?
C21A C23A 1.508(13) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
N2 Si2A 1.785(8) . ?
N2 Si2A 1.785(8) 2_566 ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 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
C9 Si1 C5 109.76(5) . . ?
C1 Si1 C9 109.99(5) . . ?
C1 Si1 C5 109.84(5) . . ?
N1 Si1 C9 109.48(4) . . ?
N1 Si1 C5 108.96(4) . . ?
N1 Si1 C1 108.78(4) . . ?
C21 Si2 C17 110.0(2) . . ?
C21 Si2 C13 110.5(2) . . ?
C17 Si2 C13 109.95(19) . . ?
N2 Si2 C21 107.15(18) . . ?
N2 Si2 C17 108.59(19) . . ?
N2 Si2 C13 110.5(2) . . ?
C10 C9 Si1 112.67(9) . . ?
C10 C9 C12 106.25(10) . . ?
C12 C9 Si1 113.86(8) . . ?
C11 C9 Si1 110.02(8) . . ?
C11 C9 C10 107.49(11) . . ?
C11 C9 C12 106.14(11) . . ?
C6 C5 Si1 113.08(8) . . ?
C6 C5 C8 106.30(10) . . ?
C8 C5 Si1 113.86(9) . . ?
C7 C5 Si1 109.74(8) . . ?
C7 C5 C6 107.75(11) . . ?
C7 C5 C8 105.68(10) . . ?
C2 C1 Si1 112.59(8) . . ?
C4 C1 Si1 113.74(9) . . ?
C4 C1 C2 106.22(10) . . ?
C3 C1 Si1 110.32(8) . . ?
C3 C1 C2 107.64(10) . . ?
C3 C1 C4 105.91(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C13A C14 H14D 109.5 . . ?
C13A C14 H14E 109.5 . . ?
C13A C14 H14F 109.5 . . ?
C23 C21 Si2 112.7(3) . . ?
C23 C21 C24 105.9(3) . . ?
C24 C21 Si2 113.2(2) . . ?
C22 C21 Si2 112.0(2) . . ?
C22 C21 C23 107.0(3) . . ?
C22 C21 C24 105.6(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 C17 Si2 113.5(3) . . ?
C19 C17 Si2 112.7(2) . . ?
C19 C17 C18 106.6(3) . . ?
C20 C17 Si2 110.8(2) . . ?
C20 C17 C18 107.0(3) . . ?
C20 C17 C19 105.7(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C14 C13 Si2 113.1(2) . . ?
C14 C13 C15 105.2(2) . . ?
C14 C13 C16 109.0(2) . . ?
C15 C13 Si2 112.7(2) . . ?
C16 C13 Si2 110.5(2) . . ?
C16 C13 C15 105.9(2) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
C14 C13A C16A 101.6(5) . . ?
C14 C13A Si2A 113.5(6) . . ?
C15A C13A C14 109.9(5) . . ?
C15A C13A C16A 106.0(6) . . ?
C15A C13A Si2A 113.7(6) . . ?
C16A C13A Si2A 111.3(5) . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C20A C17A Si2A 108.2(6) . . ?
C19A C17A C20A 106.0(7) . . ?
C19A C17A Si2A 110.5(5) . . ?
C18A C17A C20A 108.8(7) . . ?
C18A C17A C19A 108.8(7) . . ?
C18A C17A Si2A 114.1(9) . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
C24A C21A C22A 105.0(6) . . ?
C24A C21A Si2A 110.4(5) . . ?
C22A C21A Si2A 109.8(6) . . ?
C23A C21A C24A 109.4(7) . . ?
C23A C21A C22A 108.2(6) . . ?
C23A C21A Si2A 113.7(7) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
Si2 N2 Si2 180.0 2_566 . ?
Si2 N2 Si2A 2.9(4) 2_566 2_566 ?
Si2 N2 Si2A 177.1(4) . 2_566 ?
Si2A N2 Si2A 180.0 2_566 . ?
Si1 N1 Si1 180.0 2_655 . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C13A Si2A C17A 109.3(5) . . ?
C13A Si2A C21A 109.3(5) . . ?
C17A Si2A C21A 109.5(6) . . ?
N2 Si2A C13A 104.7(6) . . ?
N2 Si2A C17A 110.0(5) . . ?
N2 Si2A C21A 114.0(5) . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?

_olex2_date_sample_data_collection 2020-08-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.873
####################################################################### 
# 
# 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_hasj210730a
_database_code_depnum_ccdc_archive 'CCDC 2321295'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H40 K O8, C24 H54 N Si2'
_chemical_formula_sum            'C44 H94 K N O8 Si2'
_chemical_formula_weight         860.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H94KNO8Si2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7820(2)
_cell_length_b                   15.4196(3)
_cell_length_c                   23.6530(4)
_cell_angle_alpha                80.1846(15)
_cell_angle_beta                 78.8889(16)
_cell_angle_gamma                83.5830(15)
_cell_volume                     3789.54(12)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    13364
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.2800
_cell_measurement_theta_min      2.8850
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 13 0.1288
1 -9 -3 0.1213
5 -1 12 0.2277
-4 7 1 0.1864
-2 -1 -1 0.2416
5 8 4 0.1730
1 0 0 0.1705
-1 1 -15 0.0890
-5 5 7 0.1748
3 7 13 0.1951
0 -8 6 0.1057
3 -7 6 0.1399
3 8 -5 0.1484
-3 7 -6 0.1557
-5 -3 -12 0.1939
3 -4 -11 0.1128
-3 -8 -10 0.1805
-1 -9 3 0.1214
0 -7 9 0.1013
-2 1 14 0.1286
-4 4 10 0.1595

_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.26
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.2177 -0.3606 13.1827 -0.2158 -0.8995 0.3798
1.4884 -9.4506 -2.7621 -0.9033 0.2158 -0.3707
5.1399 -0.7703 11.6251 -0.1668 -0.6930 -0.7014
-4.3600 7.0329 1.2733 0.6500 -0.1547 0.7440
-1.9994 -1.0026 -0.9893 -0.1085 0.0385 0.2703
4.9420 7.8327 3.7746 0.7909 -0.1901 -0.5817
1.0000 0.0012 -0.0070 0.0099 0.0145 -0.1451
-1.2220 0.6378 -14.9309 0.2312 0.9661 0.1150
-4.5244 4.9032 7.0114 0.3654 -0.5323 0.7636
2.9263 6.6456 12.5357 0.5469 -0.7942 -0.2648
0.2323 -8.4113 5.9859 -0.9158 -0.3798 -0.1308
3.4908 -7.1122 5.5924 -0.7487 -0.3099 -0.5861
2.6367 7.9162 -5.1733 0.8841 0.3672 -0.2890
-3.4926 7.1108 -5.5917 0.7485 0.3098 0.5863
-5.4955 -2.8538 -11.5128 -0.2026 0.6855 0.6993
2.9753 -4.0256 -11.4546 -0.2389 0.8023 -0.5471
-3.1841 -7.8339 -10.4952 -0.6934 0.6577 0.2942
-0.9361 -9.3508 2.7677 -0.9831 -0.1828 0.0092
-0.2594 -7.1243 8.6904 -0.8235 -0.5667 -0.0272
-1.8092 0.5946 13.7614 -0.1226 -0.9333 0.3376
-3.6929 3.7464 10.2966 0.2177 -0.7356 0.6415

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28075
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.266
_diffrn_reflns_theta_min         2.918
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -12.00   1.00    1.00    --  -40.61 -57.00 120.00  101
  2  ω    -69.00  33.00   1.00    1.00    --  -40.61  57.00 -90.00  102
  3  ω    -65.00  34.00   1.00    1.00    --  -40.61  38.00  60.00   99
  4  ω     27.00  97.00   1.00    1.00    --   40.61-125.00  60.00   70
  5  ω     76.00 178.00   1.00    2.03    --  104.57  30.00  60.00  102
  6  ω     28.00 109.00   1.00    2.03    --  104.57-111.00-180.00   81
  7  ω     76.00 178.00   1.00    2.03    --  104.57  30.00 -30.00  102
  8  ω     28.00 133.00   1.00    2.03    --  104.57 -30.00   0.00  105
  9  ω     22.00 106.00   1.00    2.03    --  104.57 -94.00-120.00   84
 10  ω     32.00 134.00   1.00    2.03    --  104.57 -61.00-120.00  102
 11  ω    104.00 178.00   1.00    2.03    --  104.57 111.00 -30.00   74
 12  ω     38.00  65.00   1.00    2.03    --  104.57-126.00  41.00   27
 13  ω     84.00 113.00   1.00    2.03    --  104.57-126.00  41.00   29
 14  ω     50.00  77.00   1.00    2.03    --  104.57 -45.00 120.00   27
 15  ω     89.00 130.00   1.00    2.03    --  104.57 -45.00 120.00   41
 16  ω     48.00 135.00   1.00    2.03    --  104.57 -77.00   0.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0097221000
_diffrn_orient_matrix_UB_12      0.1006161000
_diffrn_orient_matrix_UB_13      -0.0119803000
_diffrn_orient_matrix_UB_21      0.0140418000
_diffrn_orient_matrix_UB_22      -0.0013616000
_diffrn_orient_matrix_UB_23      -0.0659115000
_diffrn_orient_matrix_UB_31      -0.1450978000
_diffrn_orient_matrix_UB_32      0.0149700000
_diffrn_orient_matrix_UB_33      0.0048125000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12634
_reflns_number_total             14567
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         14567
_refine_ls_number_restraints     739
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.028
_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)+(0.0676P)²+0.5872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Si1-C35 \\sim Si1-C35A \\sim Si1-C39A \\sim Si1-C39 \\sim Si1-C31A \\sim
Si1-C31
 with sigma of 0.02
 C38-C35 \\sim C38A-C35A \\sim C36A-C35A \\sim C36-C35 \\sim C37A-C35A \\sim
C37-C35 \\sim C34-C31 ~
 C34-C31A \\sim C32A-C31A \\sim C33A-C31A \\sim C32-C31 \\sim C33-C31 \\sim
C42A-C39A \\sim C42-C39 ~
 C40-C39 \\sim C40A-C39A \\sim C41-C39 \\sim C41A-C39A
 with sigma of 0.02
 K2-O12 \\sim K2-O12A
 with sigma of 0.02
 C28A-C29A \\sim C29-C28 \\sim C8-C9 \\sim C8A-C9A \\sim C25A-C24A \\sim C25-C24
 with sigma of 0.02
 C28-C27 \\sim C27A-C28A \\sim C29A-C30A \\sim C30-C29 \\sim C24-C23 \\sim
C24A-C23 \\sim C26-C25A ~
 C26-C25 \\sim C8A-C7 \\sim C8-C7 \\sim C10-C9A \\sim C10-C9
 with sigma of 0.02
 O12A-C27A \\sim O12-C27 \\sim O12A-C30A \\sim O12-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O11 \\sim C23 \\sim C26 \\sim C24 \\sim C25 \\sim C24A \\sim C25A: within 3A
with sigma of 0.03 and sigma for terminal atoms of 0.06 within 3A
O12 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim O12A \\sim C27A \\sim C28A
\\sim C29A \\sim C30A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 C39, C42, C39A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, C23, C26, C24, C25, C24A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12A, C27A, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C31)=Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C35A)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(H23C)=Sof(H23D)=Sof(H26C)=Sof(H26D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(2)
 Sof(H23A)=Sof(H23B)=Sof(H26A)=Sof(H26B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=FVAR(2)
 Sof(O12A)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(3)
 Sof(O12)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(3)
 Sof(H7BC)=Sof(H7BD)=Sof(H10C)=Sof(H10D)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=1-FVAR(4)
 Sof(H7AA)=Sof(H7AB)=Sof(H10A)=Sof(H10B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7AA,H7AB), C7(H7BC,H7BD), C10(H10A,H10B), C10(H10C,H10D), C8(H8A,H8B),
 C9(H9A,H9B), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C11(H11A,H11B), C12(H12A,H12B),
 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), C23(H23C,H23D), C26(H26A,H26B), C26(H26C,H26D),
 C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C30(H30A,H30B), C24A(H24C,H24D), C25A(H25C,H25D), C27A(H27C,H27D), C28A(H28C,
 H28D), C29A(H29C,H29D), C30A(H30C,H30D)
6.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C34(H34D,H34E,H34F), C32A(H32A,H32B,H32C), C33A(H33A,
 H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C32(H32D,H32E,
 H32F), C33(H33D,H33E,H33F), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F),
 C38A(H38D,H38E,H38F), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C42A(H42D,
 H42E,H42F), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
K1 K 1.000000 0.500000 0.500000 0.02206(10) Uani 1 2 d S . P . .
O1 O 1.11155(10) 0.33096(7) 0.52544(5) 0.0242(2) Uani 1 1 d . . . . .
O2 O 1.11237(10) 0.45479(7) 0.60090(5) 0.0249(2) Uani 1 1 d . . . . .
O3 O 1.04794(10) 0.63131(7) 0.56011(5) 0.0249(2) Uani 1 1 d . . . . .
O4 O 1.21791(11) 0.54160(9) 0.42094(6) 0.0370(3) Uani 1 1 d . . . . .
C1 C 1.13083(16) 0.30575(10) 0.58397(7) 0.0300(3) Uani 1 1 d . . . . .
H1A H 1.183687 0.248986 0.587690 0.036 Uiso 1 1 calc R U . . .
H1B H 1.048290 0.297834 0.610327 0.036 Uiso 1 1 calc R U . . .
C2 C 1.19611(16) 0.37664(11) 0.60063(8) 0.0306(3) Uani 1 1 d . . . . .
H2A H 1.218518 0.357232 0.639758 0.037 Uiso 1 1 calc R U . . .
H2B H 1.275117 0.388233 0.572288 0.037 Uiso 1 1 calc R U . . .
C3 C 1.16465(16) 0.52463(11) 0.61842(7) 0.0290(3) Uani 1 1 d . . . . .
H3A H 1.243798 0.539928 0.591191 0.035 Uiso 1 1 calc R U . . .
H3B H 1.185019 0.506039 0.657994 0.035 Uiso 1 1 calc R U . . .
C4 C 1.06914(16) 0.60317(11) 0.61821(7) 0.0293(3) Uani 1 1 d . . . . .
H4A H 0.988726 0.587155 0.644143 0.035 Uiso 1 1 calc R U . . .
H4B H 1.101176 0.651499 0.632613 0.035 Uiso 1 1 calc R U . . .
C5 C 0.96134(15) 0.70791(10) 0.55543(7) 0.0277(3) Uani 1 1 d . . . . .
H5A H 0.992940 0.756463 0.569784 0.033 Uiso 1 1 calc R U . . .
H5B H 0.877634 0.694980 0.579390 0.033 Uiso 1 1 calc R U . . .
C6 C 1.05124(16) 0.26511(10) 0.50750(7) 0.0286(3) Uani 1 1 d . . . . .
H6A H 0.966310 0.258293 0.531918 0.034 Uiso 1 1 calc R U . . .
H6B H 1.102185 0.207690 0.512425 0.034 Uiso 1 1 calc R U . . .
C7 C 1.2992(2) 0.47285(13) 0.39590(10) 0.0469(5) Uani 1 1 d D . . . .
H7AA H 1.271819 0.462050 0.360263 0.056 Uiso 0.570(11) 1 calc R U P A 1
H7AB H 1.297410 0.417322 0.423999 0.056 Uiso 0.570(11) 1 calc R U P A 1
H7BC H 1.297192 0.478063 0.353777 0.056 Uiso 0.430(11) 1 calc R U P A 2
H7BD H 1.273090 0.414041 0.415504 0.056 Uiso 0.430(11) 1 calc R U P A 2
C10 C 1.29370(18) 0.59850(14) 0.43864(9) 0.0442(5) Uani 1 1 d D . . . .
H10A H 1.258514 0.610426 0.478682 0.053 Uiso 0.570(11) 1 calc R U P A 1
H10B H 1.298270 0.655331 0.411852 0.053 Uiso 0.570(11) 1 calc R U P A 1
H10C H 1.293565 0.583725 0.481057 0.053 Uiso 0.430(11) 1 calc R U P A 2
H10D H 1.260037 0.660804 0.430010 0.053 Uiso 0.430(11) 1 calc R U P A 2
C8 C 1.4269(7) 0.5036(6) 0.3817(3) 0.069(2) Uani 0.570(11) 1 d D . P A 1
H8A H 1.439041 0.546138 0.345090 0.083 Uiso 0.570(11) 1 calc R U P A 1
H8B H 1.493521 0.454061 0.379277 0.083 Uiso 0.570(11) 1 calc R U P A 1
C9 C 1.4227(4) 0.5489(5) 0.4362(4) 0.0601(19) Uani 0.570(11) 1 d D . P A 1
H9A H 1.427755 0.505142 0.471705 0.072 Uiso 0.570(11) 1 calc R U P A 1
H9B H 1.490925 0.589246 0.430136 0.072 Uiso 0.570(11) 1 calc R U P A 1
C8A C 1.4319(8) 0.4862(6) 0.4056(5) 0.052(2) Uani 0.430(11) 1 d D . P A 2
H8AA H 1.448928 0.453001 0.443366 0.062 Uiso 0.430(11) 1 calc R U P A 2
H8AB H 1.498303 0.467695 0.373804 0.062 Uiso 0.430(11) 1 calc R U P A 2
C9A C 1.4249(5) 0.5851(4) 0.4053(4) 0.0468(17) Uani 0.430(11) 1 d D . P A 2
H9AA H 1.489186 0.601457 0.425534 0.056 Uiso 0.430(11) 1 calc R U P A 2
H9AB H 1.434053 0.618420 0.365277 0.056 Uiso 0.430(11) 1 calc R U P A 2
K2 K 0.00610(3) 0.19499(2) 0.81897(2) 0.02242(8) Uani 1 1 d D . . . .
O5 O -0.05436(11) 0.05668(7) 0.76961(5) 0.0305(2) Uani 1 1 d . . . . .
O6 O 0.11220(10) 0.02459(7) 0.85162(5) 0.0267(2) Uani 1 1 d . . . . .
O7 O 0.11844(10) 0.15257(7) 0.92047(5) 0.0263(2) Uani 1 1 d . . . . .
O8 O 0.05227(10) 0.33075(7) 0.87546(5) 0.0245(2) Uani 1 1 d . . . . .
O9 O -0.10775(10) 0.36149(7) 0.78947(5) 0.0257(2) Uani 1 1 d . . . . .
O10 O -0.11365(11) 0.23246(7) 0.72043(5) 0.0291(2) Uani 1 1 d . . . . .
O11 O 0.22601(11) 0.23654(9) 0.74049(6) 0.0353(3) Uani 1 1 d . U . . .
C11 C 0.03364(17) -0.01936(11) 0.77442(8) 0.0348(4) Uani 1 1 d . . . . .
H11A H 0.116006 -0.006567 0.749109 0.042 Uiso 1 1 calc R U . . .
H11B H 0.001264 -0.069122 0.761707 0.042 Uiso 1 1 calc R U . . .
C12 C 0.05082(17) -0.04358(10) 0.83664(8) 0.0341(4) Uani 1 1 d . . . . .
H12A H -0.032665 -0.050266 0.862396 0.041 Uiso 1 1 calc R U . . .
H12B H 0.102994 -0.100454 0.841787 0.041 Uiso 1 1 calc R U . . .
C13 C 0.14280(16) 0.00199(10) 0.90819(8) 0.0300(3) Uani 1 1 d . . . . .
H13A H 0.200434 -0.052692 0.910354 0.036 Uiso 1 1 calc R U . . .
H13B H 0.064786 -0.008501 0.937430 0.036 Uiso 1 1 calc R U . . .
C14 C 0.20621(15) 0.07701(11) 0.92048(8) 0.0297(3) Uani 1 1 d . . . . .
H14A H 0.233458 0.061415 0.958847 0.036 Uiso 1 1 calc R U . . .
H14B H 0.282115 0.089224 0.890228 0.036 Uiso 1 1 calc R U . . .
C15 C 0.16756(16) 0.22583(11) 0.93586(7) 0.0285(3) Uani 1 1 d . . . . .
H15A H 0.245796 0.241591 0.908080 0.034 Uiso 1 1 calc R U . . .
H15B H 0.188666 0.210353 0.975468 0.034 Uiso 1 1 calc R U . . .
C16 C 0.06886(16) 0.30229(11) 0.93412(7) 0.0288(3) Uani 1 1 d . . . . .
H16A H -0.012301 0.284274 0.958466 0.035 Uiso 1 1 calc R U . . .
H16B H 0.095903 0.351271 0.949831 0.035 Uiso 1 1 calc R U . . .
C17 C -0.04179(16) 0.40290(10) 0.87078(8) 0.0297(3) Uani 1 1 d . . . . .
H17A H -0.017535 0.453242 0.886100 0.036 Uiso 1 1 calc R U . . .
H17B H -0.124261 0.385314 0.893959 0.036 Uiso 1 1 calc R U . . .
C18 C -0.05320(16) 0.42954(10) 0.80798(8) 0.0302(3) Uani 1 1 d . . . . .
H18A H -0.107422 0.485534 0.803051 0.036 Uiso 1 1 calc R U . . .
H18B H 0.031605 0.438912 0.784016 0.036 Uiso 1 1 calc R U . . .
C19 C -0.12499(17) 0.38391(11) 0.73056(7) 0.0331(4) Uani 1 1 d . . . . .
H19A H -0.041701 0.389050 0.704420 0.040 Uiso 1 1 calc R U . . .
H19B H -0.175632 0.441377 0.725117 0.040 Uiso 1 1 calc R U . . .
C20 C -0.19250(17) 0.31294(12) 0.71611(8) 0.0344(4) Uani 1 1 d . . . . .
H20A H -0.273845 0.305764 0.743529 0.041 Uiso 1 1 calc R U . . .
H20B H -0.211017 0.329218 0.676072 0.041 Uiso 1 1 calc R U . . .
C21 C -0.17279(18) 0.15992(12) 0.71014(8) 0.0365(4) Uani 1 1 d . . . . .
H21A H -0.199117 0.173534 0.671525 0.044 Uiso 1 1 calc R U . . .
H21B H -0.249284 0.148903 0.740253 0.044 Uiso 1 1 calc R U . . .
C22 C -0.08094(19) 0.08008(12) 0.71207(8) 0.0367(4) Uani 1 1 d . . . . .
H22A H -0.117434 0.030585 0.701035 0.044 Uiso 1 1 calc R U . . .
H22B H -0.001699 0.092628 0.684121 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3092(2) 0.16500(14) 0.71900(10) 0.0480(5) Uani 1 1 d D U . . .
H23A H 0.301101 0.162235 0.678373 0.058 Uiso 0.778(8) 1 calc R U P B 1
H23B H 0.286781 0.108143 0.743325 0.058 Uiso 0.778(8) 1 calc R U P B 1
H23C H 0.326017 0.173165 0.675855 0.058 Uiso 0.222(8) 1 calc R U P B 2
H23D H 0.273659 0.107389 0.734273 0.058 Uiso 0.222(8) 1 calc R U P B 2
C26 C 0.29968(16) 0.29491(12) 0.75839(8) 0.0344(4) Uani 1 1 d D U . . .
H26A H 0.254447 0.316488 0.794554 0.041 Uiso 0.778(8) 1 calc R U P B 1
H26B H 0.317952 0.346287 0.727586 0.041 Uiso 0.778(8) 1 calc R U P B 1
H26C H 0.287397 0.287383 0.801465 0.041 Uiso 0.222(8) 1 calc R U P B 2
H26D H 0.273924 0.357038 0.743673 0.041 Uiso 0.222(8) 1 calc R U P B 2
O12 O -0.2065(3) 0.1875(2) 0.90268(14) 0.0395(7) Uani 0.785(7) 1 d D U P C 1
C24 C 0.4439(4) 0.1816(3) 0.72149(19) 0.0522(10) Uani 0.778(8) 1 d D U P B 1
H24A H 0.486341 0.212765 0.683835 0.063 Uiso 0.778(8) 1 calc R U P B 1
H24B H 0.494807 0.125796 0.732252 0.063 Uiso 0.778(8) 1 calc R U P B 1
C25 C 0.4224(2) 0.2393(2) 0.76892(15) 0.0449(8) Uani 0.778(8) 1 d D U P B 1
H25A H 0.493454 0.276879 0.764459 0.054 Uiso 0.778(8) 1 calc R U P B 1
H25B H 0.411579 0.203368 0.808180 0.054 Uiso 0.778(8) 1 calc R U P B 1
C27 C -0.3259(4) 0.2103(3) 0.8819(2) 0.0622(12) Uani 0.785(7) 1 d D U P C 1
H27A H -0.314609 0.203191 0.840344 0.075 Uiso 0.785(7) 1 calc R U P C 1
H27B H -0.355567 0.272537 0.885439 0.075 Uiso 0.785(7) 1 calc R U P C 1
C28 C -0.4194(4) 0.1516(3) 0.9171(2) 0.0493(10) Uani 0.785(7) 1 d D U P C 1
H28A H -0.467301 0.128230 0.892078 0.059 Uiso 0.785(7) 1 calc R U P C 1
H28B H -0.479880 0.183066 0.945396 0.059 Uiso 0.785(7) 1 calc R U P C 1
C29 C -0.3404(4) 0.0774(3) 0.9485(3) 0.0438(10) Uani 0.785(7) 1 d D U P C 1
H29A H -0.386733 0.054870 0.987726 0.053 Uiso 0.785(7) 1 calc R U P C 1
H29B H -0.316343 0.027865 0.925816 0.053 Uiso 0.785(7) 1 calc R U P C 1
C30 C -0.2262(2) 0.12167(18) 0.95257(11) 0.0321(6) Uani 0.785(7) 1 d D U P C 1
H30A H -0.241092 0.148713 0.988616 0.038 Uiso 0.785(7) 1 calc R U P C 1
H30B H -0.151140 0.078377 0.953030 0.038 Uiso 0.785(7) 1 calc R U P C 1
O12A O -0.2160(11) 0.1699(8) 0.8899(6) 0.051(3) Uani 0.215(7) 1 d D U P C 2
C24A C 0.4268(12) 0.1720(9) 0.7425(7) 0.051(3) Uani 0.222(8) 1 d D U P B 2
H24C H 0.502523 0.143137 0.720004 0.061 Uiso 0.222(8) 1 calc R U P B 2
H24D H 0.418470 0.145800 0.784167 0.061 Uiso 0.222(8) 1 calc R U P B 2
C25A C 0.4324(8) 0.2725(7) 0.7340(7) 0.054(3) Uani 0.222(8) 1 d D U P B 2
H25C H 0.491496 0.290004 0.756501 0.065 Uiso 0.222(8) 1 calc R U P B 2
H25D H 0.454639 0.298170 0.692430 0.065 Uiso 0.222(8) 1 calc R U P B 2
C27A C -0.3306(11) 0.2271(7) 0.9024(5) 0.0289(19) Uani 0.215(7) 1 d D U P C 2
H27C H -0.319434 0.266227 0.929904 0.035 Uiso 0.215(7) 1 calc R U P C 2
H27D H -0.348246 0.264665 0.866047 0.035 Uiso 0.215(7) 1 calc R U P C 2
C28A C -0.4328(14) 0.1757(10) 0.9270(8) 0.046(3) Uani 0.215(7) 1 d D U P C 2
H28C H -0.480702 0.166896 0.897012 0.055 Uiso 0.215(7) 1 calc R U P C 2
H28D H -0.491220 0.203421 0.957868 0.055 Uiso 0.215(7) 1 calc R U P C 2
C29A C -0.3692(14) 0.0901(14) 0.9520(12) 0.043(3) Uani 0.215(7) 1 d D U P C 2
H29C H -0.384004 0.084152 0.995099 0.051 Uiso 0.215(7) 1 calc R U P C 2
H29D H -0.404365 0.039933 0.941162 0.051 Uiso 0.215(7) 1 calc R U P C 2
C30A C -0.2313(12) 0.0898(10) 0.9285(8) 0.070(3) Uani 0.215(7) 1 d D U P C 2
H30C H -0.182488 0.086497 0.960276 0.083 Uiso 0.215(7) 1 calc R U P C 2
H30D H -0.202077 0.038726 0.907566 0.083 Uiso 0.215(7) 1 calc R U P C 2
Si1 Si 0.61396(3) 0.06777(2) 0.48566(2) 0.01711(9) Uani 1 1 d D . . . .
N1 N 0.500000 0.000000 0.500000 0.0197(3) Uani 1 2 d S . P D .
C34 C 0.63807(16) 0.26251(10) 0.46349(8) 0.0312(4) Uani 1 1 d D . . . .
H34A H 0.715280 0.248611 0.480489 0.047 Uiso 0.514(2) 1 calc R U P D 1
H34B H 0.597814 0.319963 0.472423 0.047 Uiso 0.514(2) 1 calc R U P D 1
H34C H 0.659902 0.264613 0.421126 0.047 Uiso 0.514(2) 1 calc R U P D 1
H34D H 0.658784 0.261611 0.502162 0.047 Uiso 0.486(2) 1 calc R U P D 2
H34E H 0.599059 0.321006 0.450066 0.047 Uiso 0.486(2) 1 calc R U P D 2
H34F H 0.715761 0.249552 0.436043 0.047 Uiso 0.486(2) 1 calc R U P D 2
C31A C 0.5455(5) 0.1906(3) 0.4894(2) 0.0226(10) Uani 0.514(2) 1 d D . P D 1
C32A C 0.5002(3) 0.20694(19) 0.55278(14) 0.0275(7) Uani 0.514(2) 1 d D . P D 1
H32A H 0.446959 0.160206 0.574130 0.041 Uiso 0.514(2) 1 calc R U P D 1
H32B H 0.450934 0.264312 0.553103 0.041 Uiso 0.514(2) 1 calc R U P D 1
H32C H 0.573856 0.206719 0.571465 0.041 Uiso 0.514(2) 1 calc R U P D 1
C33A C 0.4272(3) 0.20929(19) 0.46073(15) 0.0281(7) Uani 0.514(2) 1 d D . P D 1
H33A H 0.451383 0.205056 0.419117 0.042 Uiso 0.514(2) 1 calc R U P D 1
H33B H 0.388631 0.268826 0.465496 0.042 Uiso 0.514(2) 1 calc R U P D 1
H33C H 0.366114 0.165946 0.479281 0.042 Uiso 0.514(2) 1 calc R U P D 1
C35 C 0.7272(8) 0.0379(5) 0.5449(3) 0.0182(13) Uani 0.514(2) 1 d D . P D 1
C36 C 0.6557(3) 0.01984(19) 0.60801(12) 0.0236(6) Uani 0.514(2) 1 d D . P D 1
H36A H 0.599594 -0.027372 0.611634 0.035 Uiso 0.514(2) 1 calc R U P D 1
H36B H 0.605119 0.073654 0.618196 0.035 Uiso 0.514(2) 1 calc R U P D 1
H36C H 0.716791 0.001750 0.634429 0.035 Uiso 0.514(2) 1 calc R U P D 1
C37 C 0.8125(3) -0.04854(19) 0.53627(14) 0.0242(6) Uani 0.514(2) 1 d D . P D 1
H37A H 0.859454 -0.065525 0.568584 0.036 Uiso 0.514(2) 1 calc R U P D 1
H37B H 0.872459 -0.038906 0.499405 0.036 Uiso 0.514(2) 1 calc R U P D 1
H37C H 0.759443 -0.095733 0.535358 0.036 Uiso 0.514(2) 1 calc R U P D 1
C38 C 0.8187(12) 0.1080(9) 0.5449(7) 0.0233(19) Uani 0.514(2) 1 d D . P D 1
H38A H 0.769760 0.162315 0.555163 0.035 Uiso 0.514(2) 1 calc R U P D 1
H38B H 0.870497 0.120489 0.505984 0.035 Uiso 0.514(2) 1 calc R U P D 1
H38C H 0.874047 0.085764 0.573433 0.035 Uiso 0.514(2) 1 calc R U P D 1
C39 C 0.7166(9) 0.0574(6) 0.4097(4) 0.0232(17) Uani 0.514(2) 1 d D . P D 1
C40 C 0.6371(3) 0.1017(2) 0.36400(13) 0.0282(7) Uani 0.514(2) 1 d D . P D 1
H40A H 0.554832 0.076555 0.372268 0.042 Uiso 0.514(2) 1 calc R U P D 1
H40B H 0.681636 0.091703 0.325154 0.042 Uiso 0.514(2) 1 calc R U P D 1
H40C H 0.623998 0.165321 0.365346 0.042 Uiso 0.514(2) 1 calc R U P D 1
C41 C 0.7428(3) -0.03879(19) 0.40140(13) 0.0245(6) Uani 0.514(2) 1 d D . P D 1
H41A H 0.798510 -0.069199 0.428042 0.037 Uiso 0.514(2) 1 calc R U P D 1
H41B H 0.784045 -0.042501 0.361079 0.037 Uiso 0.514(2) 1 calc R U P D 1
H41C H 0.662641 -0.066792 0.409757 0.037 Uiso 0.514(2) 1 calc R U P D 1
C42 C 0.8435(13) 0.0994(10) 0.3941(8) 0.032(2) Uani 0.514(2) 1 d D . P D 1
H42A H 0.830620 0.160052 0.402735 0.048 Uiso 0.514(2) 1 calc R U P D 1
H42B H 0.877452 0.099989 0.352549 0.048 Uiso 0.514(2) 1 calc R U P D 1
H42C H 0.903682 0.064990 0.417203 0.048 Uiso 0.514(2) 1 calc R U P D 1
C31 C 0.5472(5) 0.1942(4) 0.4669(2) 0.0213(11) Uani 0.486(2) 1 d D . P D 2
C32 C 0.4256(3) 0.2137(2) 0.50994(15) 0.0261(7) Uani 0.486(2) 1 d D . P D 2
H32D H 0.362826 0.173137 0.508599 0.039 Uiso 0.486(2) 1 calc R U P D 2
H32E H 0.391467 0.274705 0.499308 0.039 Uiso 0.486(2) 1 calc R U P D 2
H32F H 0.444720 0.205811 0.549444 0.039 Uiso 0.486(2) 1 calc R U P D 2
C33 C 0.5079(3) 0.2125(2) 0.40617(14) 0.0257(7) Uani 0.486(2) 1 d D . P D 2
H33D H 0.583819 0.210133 0.375892 0.039 Uiso 0.486(2) 1 calc R U P D 2
H33E H 0.462544 0.271227 0.400790 0.039 Uiso 0.486(2) 1 calc R U P D 2
H33F H 0.452446 0.167827 0.403337 0.039 Uiso 0.486(2) 1 calc R U P D 2
C35A C 0.7082(9) 0.0596(5) 0.5493(4) 0.0239(17) Uani 0.486(2) 1 d D . P D 2
C36A C 0.6218(3) 0.1013(2) 0.59887(14) 0.0292(7) Uani 0.486(2) 1 d D . P D 2
H36D H 0.613472 0.165627 0.587848 0.044 Uiso 0.486(2) 1 calc R U P D 2
H36E H 0.658809 0.086282 0.634365 0.044 Uiso 0.486(2) 1 calc R U P D 2
H36F H 0.537892 0.078631 0.606027 0.044 Uiso 0.486(2) 1 calc R U P D 2
C37A C 0.7315(3) -0.0383(2) 0.57421(15) 0.0286(8) Uani 0.486(2) 1 d D . P D 2
H37D H 0.650762 -0.065594 0.584299 0.043 Uiso 0.486(2) 1 calc R U P D 2
H37E H 0.769389 -0.043241 0.609231 0.043 Uiso 0.486(2) 1 calc R U P D 2
H37F H 0.789306 -0.068430 0.545011 0.043 Uiso 0.486(2) 1 calc R U P D 2
C38A C 0.8351(12) 0.1021(10) 0.5344(7) 0.026(2) Uani 0.486(2) 1 d D . P D 2
H38D H 0.896009 0.068518 0.508175 0.038 Uiso 0.486(2) 1 calc R U P D 2
H38E H 0.867949 0.101618 0.570299 0.038 Uiso 0.486(2) 1 calc R U P D 2
H38F H 0.822155 0.163098 0.515235 0.038 Uiso 0.486(2) 1 calc R U P D 2
C39A C 0.7384(9) 0.0460(6) 0.4143(4) 0.0204(16) Uani 0.486(2) 1 d D . P D 2
C40A C 0.6719(3) 0.0288(2) 0.36515(13) 0.0256(7) Uani 0.486(2) 1 d D . P D 2
H40D H 0.612799 -0.016935 0.380713 0.038 Uiso 0.486(2) 1 calc R U P D 2
H40E H 0.735813 0.008950 0.333500 0.038 Uiso 0.486(2) 1 calc R U P D 2
H40F H 0.625268 0.083390 0.350175 0.038 Uiso 0.486(2) 1 calc R U P D 2
C41A C 0.8176(3) -0.0425(2) 0.42964(16) 0.0312(8) Uani 0.486(2) 1 d D . P D 2
H41D H 0.871903 -0.035242 0.457041 0.047 Uiso 0.486(2) 1 calc R U P D 2
H41E H 0.870531 -0.059386 0.394002 0.047 Uiso 0.486(2) 1 calc R U P D 2
H41F H 0.760423 -0.088610 0.447526 0.047 Uiso 0.486(2) 1 calc R U P D 2
C42A C 0.8350(12) 0.1148(10) 0.3889(8) 0.028(2) Uani 0.486(2) 1 d D . P D 2
H42D H 0.790834 0.170403 0.373810 0.042 Uiso 0.486(2) 1 calc R U P D 2
H42E H 0.896807 0.093132 0.357242 0.042 Uiso 0.486(2) 1 calc R U P D 2
H42F H 0.879121 0.124679 0.419559 0.042 Uiso 0.486(2) 1 calc R U P D 2
Si2 Si 0.38527(3) 0.24440(2) 0.17275(2) 0.01760(9) Uani 1 1 d . . . . .
Si3 Si 0.61299(3) 0.37895(2) 0.15093(2) 0.01655(9) Uani 1 1 d . . . . .
N2 N 0.50049(11) 0.31048(8) 0.16171(5) 0.0189(2) Uani 1 1 d . . . . .
C43 C 0.28061(14) 0.24491(10) 0.25096(7) 0.0242(3) Uani 1 1 d . . . . .
C44 C 0.15290(15) 0.20393(12) 0.26238(8) 0.0325(4) Uani 1 1 d . . . . .
H44A H 0.096549 0.239491 0.237818 0.049 Uiso 1 1 calc R U . . .
H44B H 0.113957 0.202512 0.303509 0.049 Uiso 1 1 calc R U . . .
H44C H 0.166739 0.143643 0.253108 0.049 Uiso 1 1 calc R U . . .
C45 C 0.25396(15) 0.33957(10) 0.26527(7) 0.0267(3) Uani 1 1 d . . . . .
H45A H 0.333863 0.367635 0.258158 0.040 Uiso 1 1 calc R U . . .
H45B H 0.214193 0.337846 0.306320 0.040 Uiso 1 1 calc R U . . .
H45C H 0.196843 0.373550 0.240468 0.040 Uiso 1 1 calc R U . . .
C46 C 0.35744(16) 0.19562(11) 0.29684(7) 0.0317(4) Uani 1 1 d . . . . .
H46A H 0.369363 0.132636 0.293483 0.047 Uiso 1 1 calc R U . . .
H46B H 0.311559 0.203259 0.335908 0.047 Uiso 1 1 calc R U . . .
H46C H 0.440349 0.219549 0.290361 0.047 Uiso 1 1 calc R U . . .
C47 C 0.45323(14) 0.12072(9) 0.16714(7) 0.0243(3) Uani 1 1 d . . . . .
C48 C 0.57042(15) 0.09772(10) 0.19687(8) 0.0295(3) Uani 1 1 d . . . . .
H48A H 0.632026 0.141671 0.180832 0.044 Uiso 1 1 calc R U . . .
H48B H 0.609140 0.039082 0.189769 0.044 Uiso 1 1 calc R U . . .
H48C H 0.544614 0.097768 0.238927 0.044 Uiso 1 1 calc R U . . .
C49 C 0.50193(15) 0.11023(10) 0.10289(7) 0.0286(3) Uani 1 1 d . . . . .
H49A H 0.429964 0.116234 0.082355 0.043 Uiso 1 1 calc R U . . .
H49B H 0.547282 0.051808 0.100791 0.043 Uiso 1 1 calc R U . . .
H49C H 0.559545 0.155950 0.084613 0.043 Uiso 1 1 calc R U . . .
C50 C 0.36147(16) 0.04846(10) 0.19293(8) 0.0328(4) Uani 1 1 d . . . . .
H50A H 0.338778 0.046714 0.235250 0.049 Uiso 1 1 calc R U . . .
H50B H 0.402622 -0.008948 0.184346 0.049 Uiso 1 1 calc R U . . .
H50C H 0.284638 0.061646 0.175600 0.049 Uiso 1 1 calc R U . . .
C51 C 0.27195(13) 0.27864(10) 0.11502(6) 0.0214(3) Uani 1 1 d . . . . .
C52 C 0.34829(14) 0.30372(10) 0.05335(7) 0.0249(3) Uani 1 1 d . . . . .
H52A H 0.405377 0.348641 0.053925 0.037 Uiso 1 1 calc R U . . .
H52B H 0.289915 0.327275 0.026363 0.037 Uiso 1 1 calc R U . . .
H52C H 0.398182 0.251217 0.040525 0.037 Uiso 1 1 calc R U . . .
C53 C 0.18170(15) 0.20966(11) 0.11182(7) 0.0283(3) Uani 1 1 d . . . . .
H53A H 0.231383 0.157131 0.098928 0.043 Uiso 1 1 calc R U . . .
H53B H 0.125635 0.234714 0.084057 0.043 Uiso 1 1 calc R U . . .
H53C H 0.130656 0.193243 0.150456 0.043 Uiso 1 1 calc R U . . .
C54 C 0.18789(14) 0.36324(10) 0.12810(7) 0.0269(3) Uani 1 1 d . . . . .
H54A H 0.129791 0.350403 0.165267 0.040 Uiso 1 1 calc R U . . .
H54B H 0.138868 0.383800 0.096830 0.040 Uiso 1 1 calc R U . . .
H54C H 0.241666 0.409212 0.130521 0.040 Uiso 1 1 calc R U . . .
C55 C 0.70185(14) 0.36375(10) 0.21799(6) 0.0235(3) Uani 1 1 d . . . . .
C56 C 0.72818(15) 0.26523(11) 0.24065(7) 0.0291(3) Uani 1 1 d . . . . .
H56A H 0.648841 0.236280 0.248889 0.044 Uiso 1 1 calc R U . . .
H56B H 0.763595 0.258821 0.276454 0.044 Uiso 1 1 calc R U . . .
H56C H 0.788892 0.237737 0.211067 0.044 Uiso 1 1 calc R U . . .
C57 C 0.61708(15) 0.40197(11) 0.26983(7) 0.0292(3) Uani 1 1 d . . . . .
H57A H 0.604989 0.466350 0.260022 0.044 Uiso 1 1 calc R U . . .
H57B H 0.657838 0.386739 0.304239 0.044 Uiso 1 1 calc R U . . .
H57C H 0.534558 0.377107 0.278153 0.044 Uiso 1 1 calc R U . . .
C58 C 0.82869(15) 0.40619(12) 0.20678(7) 0.0308(4) Uani 1 1 d . . . . .
H58A H 0.889680 0.377636 0.177806 0.046 Uiso 1 1 calc R U . . .
H58B H 0.861830 0.398655 0.243244 0.046 Uiso 1 1 calc R U . . .
H58C H 0.815306 0.469295 0.192154 0.046 Uiso 1 1 calc R U . . .
C59 C 0.74200(14) 0.35899(10) 0.08182(6) 0.0215(3) Uani 1 1 d . . . . .
C60 C 0.82456(14) 0.27256(11) 0.09599(7) 0.0270(3) Uani 1 1 d . . . . .
H60A H 0.877568 0.280306 0.123794 0.041 Uiso 1 1 calc R U . . .
H60B H 0.878846 0.257711 0.060101 0.041 Uiso 1 1 calc R U . . .
H60C H 0.769720 0.224738 0.113072 0.041 Uiso 1 1 calc R U . . .
C61 C 0.83259(15) 0.43248(11) 0.05702(7) 0.0272(3) Uani 1 1 d . . . . .
H61A H 0.784291 0.486208 0.041863 0.041 Uiso 1 1 calc R U . . .
H61B H 0.897232 0.413208 0.025447 0.041 Uiso 1 1 calc R U . . .
H61C H 0.873780 0.444673 0.087993 0.041 Uiso 1 1 calc R U . . .
C62 C 0.67725(14) 0.34399(10) 0.03242(6) 0.0250(3) Uani 1 1 d . . . . .
H62A H 0.621391 0.295966 0.046513 0.037 Uiso 1 1 calc R U . . .
H62B H 0.741825 0.328235 -0.000270 0.037 Uiso 1 1 calc R U . . .
H62C H 0.627122 0.398189 0.019423 0.037 Uiso 1 1 calc R U . . .
C63 C 0.54386(14) 0.50307(9) 0.13798(6) 0.0218(3) Uani 1 1 d . . . . .
C64 C 0.50526(15) 0.52593(10) 0.07756(7) 0.0271(3) Uani 1 1 d . . . . .
H64A H 0.581330 0.525025 0.047273 0.041 Uiso 1 1 calc R U . . .
H64B H 0.460297 0.584900 0.073776 0.041 Uiso 1 1 calc R U . . .
H64C H 0.449552 0.482414 0.073113 0.041 Uiso 1 1 calc R U . . .
C65 C 0.63223(16) 0.57246(10) 0.14214(8) 0.0292(3) Uani 1 1 d . . . . .
H65A H 0.649134 0.565143 0.182003 0.044 Uiso 1 1 calc R U . . .
H65B H 0.591640 0.631734 0.132049 0.044 Uiso 1 1 calc R U . . .
H65C H 0.712283 0.564741 0.115011 0.044 Uiso 1 1 calc R U . . .
C66 C 0.42067(15) 0.51755(10) 0.18177(7) 0.0266(3) Uani 1 1 d . . . . .
H66A H 0.360575 0.475803 0.179162 0.040 Uiso 1 1 calc R U . . .
H66B H 0.383357 0.578089 0.172679 0.040 Uiso 1 1 calc R U . . .
H66C H 0.439658 0.507990 0.221359 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.7651(10) 2_766 ?
K1 O1 2.7652(10) . ?
K1 O2 2.8298(11) . ?
K1 O2 2.8298(11) 2_766 ?
K1 O3 2.8083(10) . ?
K1 O3 2.8084(10) 2_766 ?
K1 O4 2.7682(12) . ?
K1 O4 2.7683(12) 2_766 ?
O1 C1 1.421(2) . ?
O1 C6 1.4264(18) . ?
O2 C2 1.4227(19) . ?
O2 C3 1.4239(18) . ?
O3 C4 1.423(2) . ?
O3 C5 1.4241(18) . ?
O4 C7 1.431(2) . ?
O4 C10 1.425(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.499(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.504(2) 2_766 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.465(8) . ?
C7 C8A 1.533(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C9 1.506(5) . ?
C10 C9A 1.491(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.557(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.518(9) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
K2 O5 2.7908(11) . ?
K2 O6 2.7902(11) . ?
K2 O7 2.8404(11) . ?
K2 O8 2.8033(11) . ?
K2 O9 2.7567(11) . ?
K2 O10 2.8225(12) . ?
K2 O11 2.7777(12) . ?
K2 O12 2.724(3) . ?
K2 O12A 2.671(11) . ?
O5 C11 1.427(2) . ?
O5 C22 1.423(2) . ?
O6 C12 1.4288(18) . ?
O6 C13 1.416(2) . ?
O7 C14 1.4165(19) . ?
O7 C15 1.4274(18) . ?
O8 C16 1.4215(19) . ?
O8 C17 1.4240(18) . ?
O9 C18 1.4257(19) . ?
O9 C19 1.420(2) . ?
O10 C20 1.424(2) . ?
O10 C21 1.424(2) . ?
O11 C23 1.440(2) . ?
O11 C26 1.428(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.497(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.503(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.498(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.497(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.499(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.491(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.516(4) . ?
C23 C24A 1.500(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C25 1.533(3) . ?
C26 C25A 1.462(9) . ?
O12 C27 1.451(5) . ?
O12 C30 1.418(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.516(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.467(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.499(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O12A C27A 1.449(12) . ?
O12A C30A 1.410(12) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.535(13) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.404(12) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.500(13) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.483(13) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
Si1 N1 1.6500(3) . ?
Si1 C31A 1.964(5) . ?
Si1 C35 1.995(8) . ?
Si1 C39 1.943(9) . ?
Si1 C31 2.008(6) . ?
Si1 C35A 1.951(9) . ?
Si1 C39A 1.994(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C34 C31A 1.543(5) . ?
C34 C31 1.499(6) . ?
C31A C32A 1.539(5) . ?
C31A C33A 1.533(6) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C35 C36 1.537(8) . ?
C35 C37 1.552(7) . ?
C35 C38 1.543(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.530(9) . ?
C39 C41 1.517(9) . ?
C39 C42 1.533(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 C32 1.533(6) . ?
C31 C33 1.546(5) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C35A C36A 1.536(8) . ?
C35A C37A 1.536(8) . ?
C35A C38A 1.536(10) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A C40A 1.551(9) . ?
C39A C41A 1.554(9) . ?
C39A C42A 1.536(10) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
Si2 N2 1.6484(12) . ?
Si2 C43 1.9734(15) . ?
Si2 C47 1.9818(15) . ?
Si2 C51 1.9720(15) . ?
Si3 N2 1.6511(12) . ?
Si3 C55 1.9742(15) . ?
Si3 C59 1.9750(15) . ?
Si3 C63 1.9703(15) . ?
C43 C44 1.537(2) . ?
C43 C45 1.538(2) . ?
C43 C46 1.538(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.541(2) . ?
C47 C49 1.539(2) . ?
C47 C50 1.541(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.540(2) . ?
C51 C53 1.5397(19) . ?
C51 C54 1.544(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.536(2) . ?
C55 C57 1.543(2) . ?
C55 C58 1.539(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.542(2) . ?
C59 C61 1.5434(19) . ?
C59 C62 1.533(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.538(2) . ?
C63 C65 1.537(2) . ?
C63 C66 1.539(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
O1 K1 O1 180.00(4) 2_766 . ?
O1 K1 O2 60.73(3) 2_766 2_766 ?
O1 K1 O2 119.27(3) . 2_766 ?
O1 K1 O2 60.73(3) . . ?
O1 K1 O2 119.27(3) 2_766 . ?
O1 K1 O3 61.44(3) . 2_766 ?
O1 K1 O3 61.44(3) 2_766 . ?
O1 K1 O3 118.57(3) . . ?
O1 K1 O3 118.56(3) 2_766 2_766 ?
O1 K1 O4 91.24(4) . 2_766 ?
O1 K1 O4 88.76(4) 2_766 2_766 ?
O1 K1 O4 88.76(4) . . ?
O1 K1 O4 91.24(4) 2_766 . ?
O2 K1 O2 180.0 2_766 . ?
O3 K1 O2 59.23(3) . . ?
O3 K1 O2 59.23(3) 2_766 2_766 ?
O3 K1 O2 120.77(3) 2_766 . ?
O3 K1 O2 120.77(3) . 2_766 ?
O3 K1 O3 180.0 . 2_766 ?
O4 K1 O2 82.43(3) 2_766 . ?
O4 K1 O2 97.57(4) . . ?
O4 K1 O2 97.57(4) 2_766 2_766 ?
O4 K1 O2 82.43(3) . 2_766 ?
O4 K1 O3 92.88(3) . 2_766 ?
O4 K1 O3 92.88(3) 2_766 . ?
O4 K1 O3 87.12(3) . . ?
O4 K1 O3 87.12(3) 2_766 2_766 ?
O4 K1 O4 180.0 . 2_766 ?
C1 O1 K1 115.21(9) . . ?
C1 O1 C6 110.96(12) . . ?
C6 O1 K1 113.50(9) . . ?
C2 O2 K1 113.57(9) . . ?
C2 O2 C3 112.45(12) . . ?
C3 O2 K1 116.03(9) . . ?
C4 O3 K1 116.59(9) . . ?
C4 O3 C5 112.32(12) . . ?
C5 O3 K1 113.42(8) . . ?
C7 O4 K1 119.66(11) . . ?
C10 O4 K1 114.73(11) . . ?
C10 O4 C7 108.87(14) . . ?
O1 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
O1 C1 C2 108.99(13) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
O2 C2 C1 108.58(13) . . ?
O2 C2 H2A 110.0 . . ?
O2 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O2 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
O2 C3 C4 108.46(13) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
O3 C4 C3 108.46(13) . . ?
O3 C4 H4A 110.0 . . ?
O3 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 H5A 110.0 . . ?
O3 C5 H5B 110.0 . . ?
O3 C5 C6 108.64(12) . 2_766 ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 2_766 . ?
C6 C5 H5B 110.0 2_766 . ?
O1 C6 C5 109.27(12) . 2_766 ?
O1 C6 H6A 109.8 . . ?
O1 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 2_766 . ?
C5 C6 H6B 109.8 2_766 . ?
H6A C6 H6B 108.3 . . ?
O4 C7 H7AA 110.5 . . ?
O4 C7 H7AB 110.5 . . ?
O4 C7 H7BC 110.8 . . ?
O4 C7 H7BD 110.8 . . ?
O4 C7 C8 106.2(4) . . ?
O4 C7 C8A 104.9(4) . . ?
H7AA C7 H7AB 108.7 . . ?
H7BC C7 H7BD 108.8 . . ?
C8 C7 H7AA 110.5 . . ?
C8 C7 H7AB 110.5 . . ?
C8A C7 H7BC 110.8 . . ?
C8A C7 H7BD 110.8 . . ?
O4 C10 H10A 110.8 . . ?
O4 C10 H10B 110.8 . . ?
O4 C10 H10C 110.3 . . ?
O4 C10 H10D 110.3 . . ?
O4 C10 C9 104.8(2) . . ?
O4 C10 C9A 107.0(3) . . ?
H10A C10 H10B 108.9 . . ?
H10C C10 H10D 108.6 . . ?
C9 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
C9A C10 H10C 110.3 . . ?
C9A C10 H10D 110.3 . . ?
C7 C8 H8A 112.0 . . ?
C7 C8 H8B 112.0 . . ?
C7 C8 C9 98.9(5) . . ?
H8A C8 H8B 109.7 . . ?
C9 C8 H8A 112.0 . . ?
C9 C8 H8B 112.0 . . ?
C10 C9 C8 99.5(5) . . ?
C10 C9 H9A 111.9 . . ?
C10 C9 H9B 111.9 . . ?
C8 C9 H9A 111.9 . . ?
C8 C9 H9B 111.9 . . ?
H9A C9 H9B 109.6 . . ?
C7 C8A H8AA 111.3 . . ?
C7 C8A H8AB 111.3 . . ?
H8AA C8A H8AB 109.2 . . ?
C9A C8A C7 102.4(5) . . ?
C9A C8A H8AA 111.3 . . ?
C9A C8A H8AB 111.3 . . ?
C10 C9A C8A 99.4(6) . . ?
C10 C9A H9AA 111.9 . . ?
C10 C9A H9AB 111.9 . . ?
C8A C9A H9AA 111.9 . . ?
C8A C9A H9AB 111.9 . . ?
H9AA C9A H9AB 109.6 . . ?
O5 K2 O7 118.28(3) . . ?
O5 K2 O8 175.77(3) . . ?
O5 K2 O10 60.23(3) . . ?
O6 K2 O5 61.11(3) . . ?
O6 K2 O7 59.12(3) . . ?
O6 K2 O8 118.49(3) . . ?
O6 K2 O10 119.92(3) . . ?
O8 K2 O7 60.35(3) . . ?
O8 K2 O10 120.99(3) . . ?
O9 K2 O5 118.31(4) . . ?
O9 K2 O6 177.72(3) . . ?
O9 K2 O7 120.77(3) . . ?
O9 K2 O8 61.90(3) . . ?
O9 K2 O10 60.08(3) . . ?
O9 K2 O11 91.10(4) . . ?
O10 K2 O7 177.59(3) . . ?
O11 K2 O5 98.23(4) . . ?
O11 K2 O6 91.18(4) . . ?
O11 K2 O7 96.97(4) . . ?
O11 K2 O8 85.96(3) . . ?
O11 K2 O10 85.21(4) . . ?
O12 K2 O5 93.36(8) . . ?
O12 K2 O6 97.08(7) . . ?
O12 K2 O7 80.04(7) . . ?
O12 K2 O8 82.48(8) . . ?
O12 K2 O9 80.70(7) . . ?
O12 K2 O10 98.04(7) . . ?
O12 K2 O11 168.02(8) . . ?
O12A K2 O5 83.7(3) . . ?
O12A K2 O6 94.3(2) . . ?
O12A K2 O7 86.7(3) . . ?
O12A K2 O8 92.2(3) . . ?
O12A K2 O9 83.4(2) . . ?
O12A K2 O10 91.2(3) . . ?
O12A K2 O11 174.4(3) . . ?
C11 O5 K2 113.27(9) . . ?
C22 O5 K2 115.45(9) . . ?
C22 O5 C11 111.69(13) . . ?
C12 O6 K2 114.21(9) . . ?
C13 O6 K2 118.47(9) . . ?
C13 O6 C12 111.78(12) . . ?
C14 O7 K2 114.10(9) . . ?
C14 O7 C15 112.39(12) . . ?
C15 O7 K2 113.90(9) . . ?
C16 O8 K2 113.93(8) . . ?
C16 O8 C17 111.90(12) . . ?
C17 O8 K2 111.19(9) . . ?
C18 O9 K2 113.63(9) . . ?
C19 O9 K2 115.58(9) . . ?
C19 O9 C18 111.83(12) . . ?
C20 O10 K2 115.40(9) . . ?
C20 O10 C21 112.70(13) . . ?
C21 O10 K2 113.95(9) . . ?
C23 O11 K2 117.97(11) . . ?
C26 O11 K2 114.43(10) . . ?
C26 O11 C23 108.87(14) . . ?
O5 C11 H11A 109.9 . . ?
O5 C11 H11B 109.9 . . ?
O5 C11 C12 108.82(14) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
O6 C12 C11 108.74(13) . . ?
O6 C12 H12A 109.9 . . ?
O6 C12 H12B 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O6 C13 H13A 110.0 . . ?
O6 C13 H13B 110.0 . . ?
O6 C13 C14 108.31(13) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
O7 C14 C13 108.40(13) . . ?
O7 C14 H14A 110.0 . . ?
O7 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O7 C15 H15A 110.0 . . ?
O7 C15 H15B 110.0 . . ?
O7 C15 C16 108.40(13) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
O8 C16 C15 108.99(12) . . ?
O8 C16 H16A 109.9 . . ?
O8 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O8 C17 H17A 109.9 . . ?
O8 C17 H17B 109.9 . . ?
O8 C17 C18 108.82(13) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
O9 C18 C17 108.94(13) . . ?
O9 C18 H18A 109.9 . . ?
O9 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O9 C19 H19A 110.0 . . ?
O9 C19 H19B 110.0 . . ?
O9 C19 C20 108.50(13) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
O10 C20 C19 108.69(13) . . ?
O10 C20 H20A 110.0 . . ?
O10 C20 H20B 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
O10 C21 H21A 109.9 . . ?
O10 C21 H21B 109.9 . . ?
O10 C21 C22 108.92(14) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
O5 C22 C21 108.83(14) . . ?
O5 C22 H22A 109.9 . . ?
O5 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O11 C23 H23A 110.1 . . ?
O11 C23 H23B 110.1 . . ?
O11 C23 H23C 111.4 . . ?
O11 C23 H23D 111.4 . . ?
O11 C23 C24 107.9(2) . . ?
O11 C23 C24A 102.0(6) . . ?
H23A C23 H23B 108.4 . . ?
H23C C23 H23D 109.2 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C24A C23 H23C 111.4 . . ?
C24A C23 H23D 111.4 . . ?
O11 C26 H26A 110.8 . . ?
O11 C26 H26B 110.8 . . ?
O11 C26 H26C 110.3 . . ?
O11 C26 H26D 110.3 . . ?
O11 C26 C25 104.95(17) . . ?
O11 C26 C25A 107.0(4) . . ?
H26A C26 H26B 108.8 . . ?
H26C C26 H26D 108.6 . . ?
C25 C26 H26A 110.8 . . ?
C25 C26 H26B 110.8 . . ?
C25A C26 H26C 110.3 . . ?
C25A C26 H26D 110.3 . . ?
C27 O12 K2 115.7(3) . . ?
C30 O12 K2 125.34(19) . . ?
C30 O12 C27 108.2(3) . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C23 C24 C25 101.7(3) . . ?
H24A C24 H24B 109.3 . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
C26 C25 H25A 111.4 . . ?
C26 C25 H25B 111.4 . . ?
C24 C25 C26 102.1(2) . . ?
C24 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
H25A C25 H25B 109.2 . . ?
O12 C27 H27A 110.0 . . ?
O12 C27 H27B 110.0 . . ?
O12 C27 C28 108.5(3) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
C27 C28 C29 104.3(3) . . ?
H28A C28 H28B 108.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C28 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C30 C29 C28 102.8(3) . . ?
C30 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
O12 C30 C29 106.4(3) . . ?
O12 C30 H30A 110.4 . . ?
O12 C30 H30B 110.4 . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C27A O12A K2 132.8(8) . . ?
C30A O12A K2 119.5(8) . . ?
C30A O12A C27A 107.5(10) . . ?
C23 C24A H24C 111.5 . . ?
C23 C24A H24D 111.5 . . ?
C23 C24A C25A 101.3(9) . . ?
H24C C24A H24D 109.3 . . ?
C25A C24A H24C 111.5 . . ?
C25A C24A H24D 111.5 . . ?
C26 C25A C24A 97.4(8) . . ?
C26 C25A H25C 112.3 . . ?
C26 C25A H25D 112.3 . . ?
C24A C25A H25C 112.3 . . ?
C24A C25A H25D 112.3 . . ?
H25C C25A H25D 109.9 . . ?
O12A C27A H27C 109.8 . . ?
O12A C27A H27D 109.8 . . ?
H27C C27A H27D 108.2 . . ?
C28A C27A O12A 109.5(10) . . ?
C28A C27A H27C 109.8 . . ?
C28A C27A H27D 109.8 . . ?
C27A C28A H28C 111.1 . . ?
C27A C28A H28D 111.1 . . ?
C27A C28A C29A 103.1(13) . . ?
H28C C28A H28D 109.1 . . ?
C29A C28A H28C 111.1 . . ?
C29A C28A H28D 111.1 . . ?
C28A C29A H29C 110.0 . . ?
C28A C29A H29D 110.0 . . ?
H29C C29A H29D 108.4 . . ?
C30A C29A C28A 108.3(14) . . ?
C30A C29A H29C 110.0 . . ?
C30A C29A H29D 110.0 . . ?
O12A C30A C29A 105.4(12) . . ?
O12A C30A H30C 110.7 . . ?
O12A C30A H30D 110.7 . . ?
C29A C30A H30C 110.7 . . ?
C29A C30A H30D 110.7 . . ?
H30C C30A H30D 108.8 . . ?
N1 Si1 C31A 111.55(16) . . ?
N1 Si1 C35 110.5(3) . . ?
N1 Si1 C39 110.1(3) . . ?
N1 Si1 C31 111.93(17) . . ?
N1 Si1 C35A 113.3(3) . . ?
N1 Si1 C39A 111.6(3) . . ?
C31A Si1 C35 106.1(2) . . ?
C39 Si1 C31A 110.6(3) . . ?
C39 Si1 C35 108.0(4) . . ?
C35A Si1 C31 107.8(3) . . ?
C35A Si1 C39A 107.7(4) . . ?
C39A Si1 C31 104.0(3) . . ?
Si1 N1 Si1 180.0 . 2_656 ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C31A C34 H34A 109.5 . . ?
C31A C34 H34B 109.5 . . ?
C31A C34 H34C 109.5 . . ?
C31 C34 H34D 109.5 . . ?
C31 C34 H34E 109.5 . . ?
C31 C34 H34F 109.5 . . ?
C34 C31A Si1 116.5(3) . . ?
C32A C31A Si1 111.6(3) . . ?
C32A C31A C34 103.5(3) . . ?
C33A C31A Si1 109.3(3) . . ?
C33A C31A C34 109.8(3) . . ?
C33A C31A C32A 105.6(4) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C36 C35 Si1 113.9(5) . . ?
C36 C35 C37 104.4(5) . . ?
C36 C35 C38 105.3(7) . . ?
C37 C35 Si1 111.2(4) . . ?
C38 C35 Si1 115.5(8) . . ?
C38 C35 C37 105.6(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Si1 107.0(5) . . ?
C40 C39 C42 106.8(8) . . ?
C41 C39 Si1 110.5(5) . . ?
C41 C39 C40 106.4(6) . . ?
C41 C39 C42 107.8(8) . . ?
C42 C39 Si1 117.7(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C31 Si1 116.3(3) . . ?
C34 C31 C32 109.8(3) . . ?
C34 C31 C33 103.7(3) . . ?
C32 C31 Si1 110.0(3) . . ?
C32 C31 C33 105.2(4) . . ?
C33 C31 Si1 111.1(3) . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C31 C33 H33D 109.5 . . ?
C31 C33 H33E 109.5 . . ?
C31 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C36A C35A Si1 107.9(5) . . ?
C37A C35A Si1 108.4(5) . . ?
C37A C35A C36A 105.3(6) . . ?
C38A C35A Si1 116.5(9) . . ?
C38A C35A C36A 109.1(7) . . ?
C38A C35A C37A 109.0(9) . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35A C38A H38D 109.5 . . ?
C35A C38A H38E 109.5 . . ?
C35A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C40A C39A Si1 111.9(5) . . ?
C40A C39A C41A 103.8(6) . . ?
C41A C39A Si1 107.7(5) . . ?
C42A C39A Si1 117.4(8) . . ?
C42A C39A C40A 109.1(9) . . ?
C42A C39A C41A 105.9(8) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39A C42A H42D 109.5 . . ?
C39A C42A H42E 109.5 . . ?
C39A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
N2 Si2 C43 111.33(6) . . ?
N2 Si2 C47 111.29(6) . . ?
N2 Si2 C51 111.96(6) . . ?
C43 Si2 C47 107.22(6) . . ?
C51 Si2 C43 107.72(6) . . ?
C51 Si2 C47 107.07(7) . . ?
N2 Si3 C55 111.81(6) . . ?
N2 Si3 C59 111.03(6) . . ?
N2 Si3 C63 111.51(6) . . ?
C55 Si3 C59 107.18(6) . . ?
C63 Si3 C55 107.64(6) . . ?
C63 Si3 C59 107.44(6) . . ?
Si2 N2 Si3 178.44(8) . . ?
C44 C43 Si2 117.04(11) . . ?
C44 C43 C45 107.58(13) . . ?
C44 C43 C46 107.36(13) . . ?
C45 C43 Si2 110.50(10) . . ?
C45 C43 C46 104.70(13) . . ?
C46 C43 Si2 108.93(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Si2 110.26(10) . . ?
C48 C47 C50 107.15(13) . . ?
C49 C47 Si2 109.92(10) . . ?
C49 C47 C48 105.11(12) . . ?
C49 C47 C50 106.92(13) . . ?
C50 C47 Si2 116.80(11) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 Si2 111.06(10) . . ?
C52 C51 C53 107.70(12) . . ?
C52 C51 C54 104.92(12) . . ?
C53 C51 Si2 116.04(10) . . ?
C53 C51 C54 106.64(12) . . ?
C54 C51 Si2 109.81(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 Si3 110.49(10) . . ?
C56 C55 C57 105.03(13) . . ?
C56 C55 C58 107.32(13) . . ?
C57 C55 Si3 110.68(10) . . ?
C58 C55 Si3 115.90(10) . . ?
C58 C55 C57 106.79(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 Si3 109.68(10) . . ?
C60 C59 C61 107.34(12) . . ?
C61 C59 Si3 116.53(10) . . ?
C62 C59 Si3 109.91(10) . . ?
C62 C59 C60 105.13(12) . . ?
C62 C59 C61 107.61(12) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 Si3 110.26(10) . . ?
C64 C63 C66 105.21(12) . . ?
C65 C63 Si3 116.01(11) . . ?
C65 C63 C64 107.16(12) . . ?
C65 C63 C66 107.27(12) . . ?
C66 C63 Si3 110.32(10) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
K1 O1 C1 C2 -50.01(15) . . . . ?
K1 O1 C6 C5 51.28(14) . . . 2_766 ?
K1 O2 C2 C1 -47.97(15) . . . . ?
K1 O2 C3 C4 47.77(15) . . . . ?
K1 O3 C4 C3 48.74(15) . . . . ?
K1 O3 C5 C6 -47.39(14) . . . 2_766 ?
K1 O4 C7 C8 -152.2(4) . . . . ?
K1 O4 C7 C8A -128.7(4) . . . . ?
K1 O4 C10 C9 124.0(4) . . . . ?
K1 O4 C10 C9A 157.8(4) . . . . ?
O1 C1 C2 O2 65.68(17) . . . . ?
O2 C3 C4 O3 -63.14(16) . . . . ?
O4 C7 C8 C9 39.0(8) . . . . ?
O4 C7 C8A C9A -29.4(8) . . . . ?
O4 C10 C9 C8 36.1(7) . . . . ?
O4 C10 C9A C8A -37.9(7) . . . . ?
C1 O1 C6 C5 -177.13(13) . . . 2_766 ?
C2 O2 C3 C4 -179.14(13) . . . . ?
C3 O2 C2 C1 177.75(13) . . . . ?
C4 O3 C5 C6 177.76(12) . . . 2_766 ?
C5 O3 C4 C3 -177.94(12) . . . . ?
C6 O1 C1 C2 179.28(13) . . . . ?
C7 O4 C10 C9 -13.1(4) . . . . ?
C7 O4 C10 C9A 20.6(4) . . . . ?
C7 C8 C9 C10 -45.1(9) . . . . ?
C7 C8A C9A C10 39.9(9) . . . . ?
C10 O4 C7 C8 -17.5(4) . . . . ?
C10 O4 C7 C8A 6.0(4) . . . . ?
K2 O5 C11 C12 51.16(15) . . . . ?
K2 O5 C22 C21 -48.49(16) . . . . ?
K2 O6 C12 C11 47.85(16) . . . . ?
K2 O6 C13 C14 -43.80(15) . . . . ?
K2 O7 C14 C13 -52.48(15) . . . . ?
K2 O7 C15 C16 47.78(14) . . . . ?
K2 O8 C16 C15 52.08(14) . . . . ?
K2 O8 C17 C18 -51.76(13) . . . . ?
K2 O9 C18 C17 -48.79(14) . . . . ?
K2 O9 C19 C20 52.66(15) . . . . ?
K2 O10 C20 C19 43.87(15) . . . . ?
K2 O10 C21 C22 -49.34(16) . . . . ?
K2 O11 C23 C24 -134.8(2) . . . . ?
K2 O11 C23 C24A -116.1(6) . . . . ?
K2 O11 C26 C25 113.26(17) . . . . ?
K2 O11 C26 C25A 149.0(7) . . . . ?
K2 O12 C27 C28 141.9(3) . . . . ?
K2 O12 C30 C29 -119.6(4) . . . . ?
K2 O12A C27A C28A 160.1(13) . . . . ?
K2 O12A C30A C29A -169.0(17) . . . . ?
O5 C11 C12 O6 -66.73(18) . . . . ?
O6 C13 C14 O7 63.16(17) . . . . ?
O7 C15 C16 O8 -67.27(16) . . . . ?
O8 C17 C18 O9 68.90(16) . . . . ?
O9 C19 C20 O10 -63.60(17) . . . . ?
O10 C21 C22 O5 65.32(18) . . . . ?
O11 C23 C24 C25 24.7(4) . . . . ?
O11 C23 C24A C25A -39.6(11) . . . . ?
O11 C26 C25 C24 36.0(3) . . . . ?
O11 C26 C25A C24A -37.9(12) . . . . ?
C11 O5 C22 C21 -179.80(13) . . . . ?
C12 O6 C13 C14 -179.77(13) . . . . ?
C13 O6 C12 C11 -174.21(14) . . . . ?
C14 O7 C15 C16 179.51(13) . . . . ?
C15 O7 C14 C13 175.90(13) . . . . ?
C16 O8 C17 C18 179.57(12) . . . . ?
C17 O8 C16 C15 179.28(12) . . . . ?
C18 O9 C19 C20 -175.23(13) . . . . ?
C19 O9 C18 C17 178.13(13) . . . . ?
C20 O10 C21 C22 176.68(14) . . . . ?
C21 O10 C20 C19 177.15(14) . . . . ?
C22 O5 C11 C12 -176.43(14) . . . . ?
C23 O11 C26 C25 -21.1(2) . . . . ?
C23 O11 C26 C25A 14.6(7) . . . . ?
C23 C24 C25 C26 -35.9(4) . . . . ?
C23 C24A C25A C26 47.2(13) . . . . ?
C26 O11 C23 C24 -2.3(3) . . . . ?
C26 O11 C23 C24A 16.5(6) . . . . ?
O12 C27 C28 C29 -14.9(6) . . . . ?
C27 O12 C30 C29 22.9(4) . . . . ?
C27 C28 C29 C30 27.7(5) . . . . ?
C28 C29 C30 O12 -31.3(4) . . . . ?
C30 O12 C27 C28 -4.7(5) . . . . ?
O12A C27A C28A C29A 23.3(18) . . . . ?
C27A O12A C30A C29A 16(2) . . . . ?
C27A C28A C29A C30A -13(2) . . . . ?
C28A C29A C30A O12A -2(3) . . . . ?
C30A O12A C27A C28A -26.0(17) . . . . ?

_olex2_date_sample_data_collection 2021-07-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_hasj211115a
_database_code_depnum_ccdc_archive 'CCDC 2321296'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H54 Cs N Si2'
_chemical_formula_sum            'C24 H54 Cs N Si2'
_chemical_formula_weight         545.77
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H54CsNSi2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 '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'
Si Si 0.2541 0.3302 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.47464(7)
_cell_length_b                   11.47464(7)
_cell_length_c                   21.21699(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2793.59(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8709
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      72.5610
_cell_measurement_theta_min      4.3440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.212
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1141
-2 1 0 0.0268
2 -1 0 0.0483
-1 -1 2 0.1001
1 1 -2 0.0776
-1 -2 0 0.0643
1 2 0 0.0134
0 1 1 0.0420
1 1 14 0.0939
1 -3 13 0.0976
-3 3 -12 0.0925
1 -2 0 0.0552
-1 2 0 0.0210
-7 1 2 0.0425
-4 -6 -2 0.0519
-7 1 -1 0.0362
-5 -2 -10 0.0874

_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.0000 -1.0000 0.0608 -0.0377 0.0126
-2.0000 1.0000 -0.0000 0.0836 0.0398 -0.2855
2.0000 -1.0000 0.0000 -0.0836 -0.0398 0.2855
-1.0000 -1.0000 2.0000 -0.1899 -0.0687 -0.1282
1.0000 1.0000 -2.0000 0.1899 0.0687 0.1282
-1.0000 -2.0000 -0.0000 -0.1415 -0.2533 -0.0764
1.0000 2.0000 0.0000 0.1415 0.2533 0.0764
0.0000 1.0000 1.0000 0.0125 0.1470 -0.0392
1.1952 0.5109 13.5541 -0.7934 0.6080 -0.0300
1.0714 -2.6027 12.7380 -0.9714 0.2326 0.0469
-2.9080 2.8627 -11.5140 0.9255 -0.2219 -0.3070
1.0000 -2.0000 0.0000 -0.1518 -0.1838 0.1825
-1.0000 2.0000 -0.0000 0.1518 0.1838 -0.1825
-7.3253 0.7859 2.0739 -0.0309 -0.0906 -0.9954
-4.3447 -5.9804 -1.7839 -0.3077 -0.8718 -0.3812
-7.4013 0.7133 -0.9812 0.1501 -0.2162 -0.9647
-5.1070 -1.6055 -9.5937 0.4923 -0.7144 -0.4974

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11155
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.596
_diffrn_reflns_theta_min         4.381
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  34.00   1.00    2.00    --  -41.69  77.00  30.00  108
  2  ω     97.00 178.00   1.00    8.00    --  104.37 125.00 150.00   81
  3  ω    103.00 178.00   1.00    8.00    --  104.37  77.00-150.00   75
  4  ω     31.00 130.00   1.00    8.00    --  104.37 -45.00-150.00   99
  5  ω   -114.00 -14.00   1.00    2.00    --  -41.69 -57.00  30.00  100
  6  ω   -116.00 -17.00   1.00    2.00    --  -41.69 -38.00 -90.00   99
  7  ω    103.00 178.00   1.00    8.00    --  104.37  77.00 -60.00   75
  8  ω     79.00 104.00   1.00    8.00    --  104.37  45.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051424000
_diffrn_orient_matrix_UB_12      0.0733327000
_diffrn_orient_matrix_UB_13      -0.0608462000
_diffrn_orient_matrix_UB_21      0.0347552000
_diffrn_orient_matrix_UB_22      0.1092868000
_diffrn_orient_matrix_UB_23      0.0376701000
_diffrn_orient_matrix_UB_31      0.1294636000
_diffrn_orient_matrix_UB_32      -0.0265391000
_diffrn_orient_matrix_UB_33      -0.0126327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                2680
_reflns_number_total             2712
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1035 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0101(19)
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      1.049
_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)+(0.0232P)²+0.7485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cs1(0.5)
3.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C7(H7a,
 H7b,H7c), C8(H8a,H8b,H8c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,
 H12b,H12c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Si1 Si 0.62844(5) 0.56404(5) 0.77535(2) 0.01243(12) Uani 1 1 d . . . . .
N1 N 0.53433(14) 0.46567(14) 0.750000 0.0135(5) Uani 1 2 d S T P . .
C1 C 0.79036(19) 0.51647(19) 0.75633(11) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.7963(2) 0.4604(2) 0.69081(12) 0.0262(5) Uani 1 1 d . . . . .
H2A H 0.741010 0.395450 0.688611 0.039 Uiso 1 1 calc R U . . .
H2B H 0.875408 0.431344 0.683208 0.039 Uiso 1 1 calc R U . . .
H2C H 0.776397 0.518526 0.658739 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8300(2) 0.4210(2) 0.80261(13) 0.0264(5) Uani 1 1 d . . . . .
H3A H 0.838211 0.454507 0.844869 0.040 Uiso 1 1 calc R U . . .
H3B H 0.905050 0.389331 0.788832 0.040 Uiso 1 1 calc R U . . .
H3C H 0.771795 0.358517 0.803589 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8835(2) 0.6127(2) 0.75839(12) 0.0265(5) Uani 1 1 d . . . . .
H4A H 0.866630 0.671042 0.725915 0.040 Uiso 1 1 calc R U . . .
H4B H 0.960406 0.578470 0.750623 0.040 Uiso 1 1 calc R U . . .
H4C H 0.882815 0.649947 0.799958 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6200(2) 0.5870(2) 0.86719(10) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.6094(2) 0.4680(2) 0.90047(10) 0.0248(5) Uani 1 1 d . . . . .
H6A H 0.542123 0.425677 0.883538 0.037 Uiso 1 1 calc R U . . .
H6B H 0.598818 0.480180 0.945830 0.037 Uiso 1 1 calc R U . . .
H6C H 0.680409 0.422571 0.893186 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7233(2) 0.6518(2) 0.89760(12) 0.0306(6) Uani 1 1 d . . . . .
H7A H 0.794924 0.606775 0.891286 0.046 Uiso 1 1 calc R U . . .
H7B H 0.708906 0.661211 0.942845 0.046 Uiso 1 1 calc R U . . .
H7C H 0.731816 0.728701 0.878011 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5089(2) 0.6540(3) 0.88490(12) 0.0326(6) Uani 1 1 d . . . . .
H8A H 0.514643 0.734358 0.869536 0.049 Uiso 1 1 calc R U . . .
H8B H 0.499848 0.654435 0.930830 0.049 Uiso 1 1 calc R U . . .
H8C H 0.441167 0.616036 0.865632 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6026(2) 0.71669(19) 0.73535(11) 0.0222(5) Uani 1 1 d . . . . .
C10 C 0.6674(3) 0.8220(2) 0.76362(14) 0.0355(7) Uani 1 1 d . . . . .
H10A H 0.638488 0.836954 0.806310 0.053 Uiso 1 1 calc R U . . .
H10B H 0.653980 0.890802 0.737238 0.053 Uiso 1 1 calc R U . . .
H10C H 0.751125 0.805210 0.765278 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4721(2) 0.7471(2) 0.73427(14) 0.0317(6) Uani 1 1 d . . . . .
H11A H 0.428399 0.682599 0.715359 0.048 Uiso 1 1 calc R U . . .
H11B H 0.460117 0.817952 0.709323 0.048 Uiso 1 1 calc R U . . .
H11C H 0.444712 0.760096 0.777446 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6381(3) 0.7072(2) 0.66516(12) 0.0309(6) Uani 1 1 d . . . . .
H12A H 0.722927 0.698936 0.662054 0.046 Uiso 1 1 calc R U . . .
H12B H 0.613491 0.777655 0.642719 0.046 Uiso 1 1 calc R U . . .
H12C H 0.600443 0.638955 0.646277 0.046 Uiso 1 1 calc R U . . .
Cs1 Cs 0.61228(7) 0.63925(7) 0.50194(10) 0.0307(3) Uani 0.5 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.6521(6) . ?
Si1 C1 1.978(2) . ?
Si1 C5 1.969(2) . ?
Si1 C9 1.969(2) . ?
C1 C2 1.533(3) . ?
C1 C3 1.539(3) . ?
C1 C4 1.537(3) . ?
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 C6 1.542(3) . ?
C5 C7 1.541(3) . ?
C5 C8 1.536(3) . ?
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 C10 1.541(3) . ?
C9 C11 1.537(3) . ?
C9 C12 1.548(3) . ?
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 . ?

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 Si1 C1 111.04(10) . . ?
N1 Si1 C5 112.43(7) . . ?
N1 Si1 C9 111.64(10) . . ?
C5 Si1 C1 106.57(10) . . ?
C5 Si1 C9 107.46(10) . . ?
C9 Si1 C1 107.41(10) . . ?
Si1 N1 Si1 177.61(16) . 8_666 ?
C2 C1 Si1 110.05(16) . . ?
C2 C1 C3 105.5(2) . . ?
C2 C1 C4 107.23(19) . . ?
C3 C1 Si1 110.08(15) . . ?
C4 C1 Si1 116.68(15) . . ?
C4 C1 C3 106.7(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 109.78(15) . . ?
C7 C5 Si1 116.17(16) . . ?
C7 C5 C6 107.2(2) . . ?
C8 C5 Si1 110.50(16) . . ?
C8 C5 C6 105.4(2) . . ?
C8 C5 C7 107.1(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si1 117.19(17) . . ?
C10 C9 C12 107.6(2) . . ?
C11 C9 Si1 110.81(16) . . ?
C11 C9 C10 107.4(2) . . ?
C11 C9 C12 105.0(2) . . ?
C12 C9 Si1 108.20(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_olex2_date_sample_data_collection 2021-11-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# 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_hasj211125a
_database_code_depnum_ccdc_archive 'CCDC 2321302'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H54 N Si2, C13 H31 Li N3 O'
_chemical_formula_sum            'C37 H85 Li N4 O Si2'
_chemical_formula_weight         665.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H85LiN4OSi2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   9.03040(10)
_cell_length_b                   26.9733(3)
_cell_length_c                   17.9436(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5480(10)
_cell_angle_gamma                90
_cell_volume                     4342.18(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10621
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      75.5760
_cell_measurement_theta_min      2.9520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.1342
0 -16 5 0.1401
0 -17 -4 0.1391
0 -6 -11 0.1428
0 6 -11 0.1469
0 10 -10 0.1558
6 1 0 0.1178
-3 -13 5 0.1231
-5 -8 -3 0.1254
3 11 -7 0.1594
2 2 1 0.1518
1 0 1 0.1428
-1 8 10 0.1313
-1 14 7 0.1548
3 -14 -3 0.1496
-3 14 3 0.1378
-4 8 8 0.1086
-2 -10 9 0.1095
5 -8 0 0.1090
-6 5 2 0.1083
-4 -10 7 0.1122
-4 -7 -7 0.1362

_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.239
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9993 1.9976 -0.0013 -0.0742 -0.1636 -0.1008
-0.2543 -16.0129 4.7157 0.1572 -0.0388 0.9868
-0.4273 -16.5072 -3.6508 0.7663 -0.1842 0.6155
-0.3306 -5.5362 -10.8739 0.9420 -0.2252 -0.2490
-0.0912 5.6068 -10.9377 0.6042 -0.1437 -0.7838
0.0219 9.6839 -9.6461 0.3872 -0.0916 -0.9174
5.7965 0.5242 0.4198 0.0256 0.9994 0.0247
-3.2387 -12.9135 5.2317 -0.0125 -0.5308 0.8474
-4.8604 -8.0738 -2.5583 0.3723 -0.8964 0.2406
3.1345 10.8633 -7.3518 0.2258 0.4765 -0.8497
1.9978 2.0022 1.0006 -0.1086 0.3629 -0.0383
0.9986 0.0014 0.9999 -0.0589 0.1845 0.0522
-0.8476 8.1646 10.2801 -0.9957 0.0253 0.0892
-0.7116 14.0782 6.8828 -0.9353 0.0243 -0.3530
3.3445 -13.9287 -3.1242 0.6955 0.4779 0.5365
-3.2524 14.2440 2.7598 -0.6782 -0.4659 -0.5683
-4.0789 7.5514 7.5681 -0.8235 -0.5667 -0.0259
-1.9231 -10.1927 9.0455 -0.3522 -0.2437 0.9036
5.2723 -7.5146 -0.1487 0.3087 0.8721 0.3798
-5.6497 4.6871 1.5851 -0.3281 -0.9276 -0.1788
-3.9706 -9.6031 6.5780 -0.2200 -0.6254 0.7486
-3.7528 -6.8888 -6.7792 0.6499 -0.7600 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15845
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.767
_diffrn_reflns_theta_min         2.971
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  44.00   1.00    1.50    --  -41.69   0.00 120.00  173
  2  ω     32.00  77.00   1.00    1.50    --   41.69-125.00  90.00   45
  3  ω     41.00 139.00   1.00    6.00    --  111.00 -61.00 120.00   98
  4  ω    110.00 137.00   1.00    6.00    --  111.00 -77.00   0.00   27
  5  ω     82.00 172.00   1.00    6.00    --  111.00  61.00 -90.00   90
  6  ω     38.00 108.00   1.00    6.00    --  111.00-111.00  90.00   70
  7  ω     35.00  83.00   1.00    6.00    --  111.00 -77.00   0.00   48
  8  ω    115.00 175.00   1.00    6.00    --  111.00  77.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123732000
_diffrn_orient_matrix_UB_12      -0.0309891000
_diffrn_orient_matrix_UB_13      -0.0712243000
_diffrn_orient_matrix_UB_21      0.1710851000
_diffrn_orient_matrix_UB_22      0.0037160000
_diffrn_orient_matrix_UB_23      0.0136200000
_diffrn_orient_matrix_UB_31      0.0051760000
_diffrn_orient_matrix_UB_32      -0.0478388000
_diffrn_orient_matrix_UB_33      0.0470943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8141
_reflns_number_total             8713
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     1551
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      0.975
_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)+(0.0576P)²+1.5762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1077
_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
 N2-C25 \\sim N2-C26A \\sim N2-C26 \\sim N3A-C29A \\sim N4-C33 \\sim N4-C32
\\sim N4A-C32A \\sim N4A-C33A
 \\sim N3-C29
 with sigma of 0.02
 C33A-C32A \\sim C32-C33
 with sigma of 0.02
 N3A-C30A \\sim N4-C31 \\sim N3-C30 \\sim N4A-C31A \\sim N3-C28 \\sim N2-C27
\\sim N2-C27A \\sim N3A-C28A
 with sigma of 0.02
 C31-C30 \\sim C30A-C31A \\sim C27A-C28A \\sim C28-C27
 with sigma of 0.02
 C34-C35 \\sim C35A-C34A \\sim C37A-C36A \\sim C36-C37
 with sigma of 0.02
 O1-C34A \\sim O1-C34 \\sim O1-C37A \\sim O1-C37
 with sigma of 0.02
 C35-C36 \\sim C36A-C35A
 with sigma of 0.02
 C34A-C36A \\sim C35A-C37A \\sim C34-C36 \\sim C35-C37
 with sigma of 0.02
 N3-Li1 \\sim N4A-Li1A \\sim N2-Li1A \\sim N2-Li1 \\sim N4-Li1 \\sim N3A-Li1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2 \\sim N3 \\sim N4 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim Li1 \\sim Li1 \\sim N3A \\sim N4A \\sim C26A
\\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A
\\sim Li1A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 4A
O1 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C34A \\sim C35A \\sim C36A
\\sim C37A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 4A
4. Rigid body (RIGU) restrains
 O1, C34, C35, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C34A, C35A, C36A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N3A)=Sof(N4A)=Sof(C26A)=Sof(H26d)=Sof(H26e)=Sof(H26f)=Sof(C27A)=Sof(H27c)=
 Sof(H27d)=Sof(C28A)=Sof(H28c)=Sof(H28d)=Sof(C29A)=Sof(H29d)=Sof(H29e)=
 Sof(H29f)=Sof(C30A)=Sof(H30c)=Sof(H30d)=Sof(C31A)=Sof(H31c)=Sof(H31d)=
 Sof(C32A)=Sof(H32d)=Sof(H32e)=Sof(H32f)=Sof(C33A)=Sof(H33d)=Sof(H33e)=
 Sof(H33f)=Sof(Li1A)=1-FVAR(1)
 Sof(N3)=Sof(N4)=Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(H26c)=Sof(C27)=Sof(H27a)=
 Sof(H27b)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(C29)=Sof(H29a)=Sof(H29b)=Sof(H29c)=
 Sof(C30)=Sof(H30a)=Sof(H30b)=Sof(C31)=Sof(H31a)=Sof(H31b)=Sof(C32)=Sof(H32a)=
 Sof(H32b)=Sof(H32c)=Sof(C33)=Sof(H33a)=Sof(H33b)=Sof(H33c)=Sof(Li1)=FVAR(1)
 Sof(C34A)=Sof(H34c)=Sof(H34d)=Sof(C35A)=Sof(H35c)=Sof(H35d)=Sof(C36A)=
 Sof(H36c)=Sof(H36d)=Sof(C37A)=Sof(H37c)=Sof(H37d)=1-FVAR(2)
 Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(C36)=Sof(H36a)=
 Sof(H36b)=Sof(C37)=Sof(H37a)=Sof(H37b)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C28(H28a,H28b), C30(H30a,H30b), C31(H31a,H31b), C34(H34a,
 H34b), C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b), C27A(H27c,H27d),
 C28A(H28c,H28d), C30A(H30c,H30d), C31A(H31c,H31d), C34A(H34c,H34d), C35A(H35c,
 H35d), C36A(H36c,H36d), C37A(H37c,H37d)
6.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C7(H7a,
 H7b,H7c), C8(H8a,H8b,H8c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,
 H12b,H12c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c),
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C22(H22a,H22b,
 H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,
 H26b,H26c), C29(H29a,H29b,H29c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c),
 C26A(H26d,H26e,H26f), C29A(H29d,H29e,H29f), C32A(H32d,H32e,H32f), C33A(H33d,
 H33e,H33f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Si1 Si 0.51463(3) 0.61005(2) 0.83413(2) 0.01530(9) Uani 1 1 d . . . . .
Si2 Si 0.53392(3) 0.64486(2) 0.65938(2) 0.01482(9) Uani 1 1 d . . . . .
N1 N 0.52560(11) 0.62790(4) 0.74702(5) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.30844(14) 0.59286(5) 0.85021(7) 0.0207(2) Uani 1 1 d . . . . .
C2 C 0.28999(16) 0.56228(5) 0.92106(7) 0.0282(3) Uani 1 1 d . . . . .
H2A H 0.340459 0.530285 0.918176 0.042 Uiso 1 1 calc R U . . .
H2B H 0.183751 0.556722 0.924543 0.042 Uiso 1 1 calc R U . . .
H2C H 0.334014 0.580362 0.965526 0.042 Uiso 1 1 calc R U . . .
C3 C 0.23488(14) 0.56281(5) 0.78295(7) 0.0245(3) Uani 1 1 d . . . . .
H3A H 0.246024 0.580640 0.736332 0.037 Uiso 1 1 calc R U . . .
H3B H 0.128715 0.558349 0.787835 0.037 Uiso 1 1 calc R U . . .
H3C H 0.283089 0.530304 0.781881 0.037 Uiso 1 1 calc R U . . .
C4 C 0.21243(15) 0.63988(5) 0.85340(8) 0.0265(3) Uani 1 1 d . . . . .
H4A H 0.247436 0.658979 0.898444 0.040 Uiso 1 1 calc R U . . .
H4B H 0.108087 0.630403 0.855023 0.040 Uiso 1 1 calc R U . . .
H4C H 0.220724 0.660163 0.808748 0.040 Uiso 1 1 calc R U . . .
C5 C 0.64101(14) 0.55151(5) 0.86027(7) 0.0211(2) Uani 1 1 d . . . . .
C6 C 0.79198(15) 0.55761(5) 0.82945(8) 0.0254(3) Uani 1 1 d . . . . .
H6A H 0.775483 0.563086 0.775147 0.038 Uiso 1 1 calc R U . . .
H6B H 0.851665 0.527548 0.839931 0.038 Uiso 1 1 calc R U . . .
H6C H 0.845021 0.586092 0.853632 0.038 Uiso 1 1 calc R U . . .
C7 C 0.67291(16) 0.53991(5) 0.94452(8) 0.0283(3) Uani 1 1 d . . . . .
H7A H 0.729798 0.567207 0.969911 0.043 Uiso 1 1 calc R U . . .
H7B H 0.730762 0.509178 0.951402 0.043 Uiso 1 1 calc R U . . .
H7C H 0.578498 0.535936 0.965915 0.043 Uiso 1 1 calc R U . . .
C8 C 0.57067(16) 0.50459(5) 0.82218(8) 0.0277(3) Uani 1 1 d . . . . .
H8A H 0.479712 0.496121 0.844398 0.042 Uiso 1 1 calc R U . . .
H8B H 0.641561 0.477036 0.829543 0.042 Uiso 1 1 calc R U . . .
H8C H 0.545990 0.510766 0.768380 0.042 Uiso 1 1 calc R U . . .
C9 C 0.58214(15) 0.66243(5) 0.90709(7) 0.0215(2) Uani 1 1 d . . . . .
C10 C 0.51903(16) 0.71291(5) 0.87857(7) 0.0258(3) Uani 1 1 d . . . . .
H10A H 0.544680 0.718725 0.827678 0.039 Uiso 1 1 calc R U . . .
H10B H 0.561895 0.739276 0.911888 0.039 Uiso 1 1 calc R U . . .
H10C H 0.410390 0.712821 0.878000 0.039 Uiso 1 1 calc R U . . .
C11 C 0.75292(16) 0.66835(5) 0.91341(7) 0.0274(3) Uani 1 1 d . . . . .
H11A H 0.800532 0.638906 0.937528 0.041 Uiso 1 1 calc R U . . .
H11B H 0.782677 0.697752 0.943539 0.041 Uiso 1 1 calc R U . . .
H11C H 0.784123 0.672148 0.863170 0.041 Uiso 1 1 calc R U . . .
C12 C 0.54051(17) 0.65545(5) 0.98754(7) 0.0272(3) Uani 1 1 d . . . . .
H12A H 0.432089 0.657717 0.987043 0.041 Uiso 1 1 calc R U . . .
H12B H 0.588408 0.681358 1.020158 0.041 Uiso 1 1 calc R U . . .
H12C H 0.574603 0.622830 1.006479 0.041 Uiso 1 1 calc R U . . .
C13 C 0.52430(14) 0.58744(5) 0.59051(7) 0.0208(2) Uani 1 1 d . . . . .
C14 C 0.40613(16) 0.55007(5) 0.61043(7) 0.0261(3) Uani 1 1 d . . . . .
H14A H 0.426053 0.541036 0.663528 0.039 Uiso 1 1 calc R U . . .
H14B H 0.410145 0.520298 0.579434 0.039 Uiso 1 1 calc R U . . .
H14C H 0.306950 0.565099 0.601018 0.039 Uiso 1 1 calc R U . . .
C15 C 0.48927(16) 0.59933(5) 0.50624(7) 0.0261(3) Uani 1 1 d . . . . .
H15A H 0.389818 0.614164 0.496938 0.039 Uiso 1 1 calc R U . . .
H15B H 0.492204 0.568699 0.477071 0.039 Uiso 1 1 calc R U . . .
H15C H 0.563535 0.622668 0.491192 0.039 Uiso 1 1 calc R U . . .
C16 C 0.67285(16) 0.55869(5) 0.59995(8) 0.0287(3) Uani 1 1 d . . . . .
H16A H 0.751131 0.579040 0.581742 0.043 Uiso 1 1 calc R U . . .
H16B H 0.661695 0.527842 0.570999 0.043 Uiso 1 1 calc R U . . .
H16C H 0.700120 0.550919 0.653090 0.043 Uiso 1 1 calc R U . . .
C17 C 0.72070(14) 0.68039(5) 0.64817(7) 0.0214(2) Uani 1 1 d . . . . .
C18 C 0.76246(15) 0.68664(6) 0.56765(7) 0.0284(3) Uani 1 1 d . . . . .
H18A H 0.781363 0.654005 0.546669 0.043 Uiso 1 1 calc R U . . .
H18B H 0.852340 0.707106 0.568722 0.043 Uiso 1 1 calc R U . . .
H18C H 0.680175 0.702777 0.536430 0.043 Uiso 1 1 calc R U . . .
C19 C 0.85224(14) 0.65463(5) 0.69505(7) 0.0261(3) Uani 1 1 d . . . . .
H19A H 0.828295 0.649942 0.746494 0.039 Uiso 1 1 calc R U . . .
H19B H 0.941711 0.675258 0.695640 0.039 Uiso 1 1 calc R U . . .
H19C H 0.870393 0.622319 0.672837 0.039 Uiso 1 1 calc R U . . .
C20 C 0.71408(16) 0.73271(5) 0.68176(8) 0.0277(3) Uani 1 1 d . . . . .
H20A H 0.640383 0.752633 0.650541 0.042 Uiso 1 1 calc R U . . .
H20B H 0.812247 0.748423 0.683434 0.042 Uiso 1 1 calc R U . . .
H20C H 0.685378 0.730402 0.732693 0.042 Uiso 1 1 calc R U . . .
C21 C 0.36768(13) 0.68948(5) 0.62376(7) 0.0197(2) Uani 1 1 d . . . . .
C22 C 0.22173(14) 0.65975(5) 0.61119(7) 0.0247(3) Uani 1 1 d . . . . .
H22A H 0.226772 0.636400 0.569707 0.037 Uiso 1 1 calc R U . . .
H22B H 0.137917 0.682512 0.598898 0.037 Uiso 1 1 calc R U . . .
H22C H 0.207447 0.641376 0.656944 0.037 Uiso 1 1 calc R U . . .
C23 C 0.38353(15) 0.71863(5) 0.55130(7) 0.0258(3) Uani 1 1 d . . . . .
H23A H 0.468623 0.741285 0.559824 0.039 Uiso 1 1 calc R U . . .
H23B H 0.292388 0.737727 0.536999 0.039 Uiso 1 1 calc R U . . .
H23C H 0.399667 0.695434 0.510976 0.039 Uiso 1 1 calc R U . . .
C24 C 0.34193(16) 0.72776(5) 0.68485(7) 0.0260(3) Uani 1 1 d . . . . .
H24A H 0.333303 0.710564 0.732268 0.039 Uiso 1 1 calc R U . . .
H24B H 0.249917 0.746197 0.669630 0.039 Uiso 1 1 calc R U . . .
H24C H 0.426199 0.750851 0.691453 0.039 Uiso 1 1 calc R U . . .
O1 O 0.96900(13) 0.87519(4) 0.67523(6) 0.0357(2) Uani 1 1 d D U . . .
N2 N 0.68444(12) 0.87561(4) 0.77743(7) 0.0249(2) Uani 1 1 d D U . . .
C25 C 0.59872(18) 0.87811(6) 0.70285(9) 0.0366(3) Uani 1 1 d D . . . .
H25A H 0.493524 0.884244 0.708267 0.055 Uiso 1 1 calc R U . . .
H25B H 0.608238 0.846639 0.676519 0.055 Uiso 1 1 calc R U . . .
H25C H 0.637232 0.905115 0.674001 0.055 Uiso 1 1 calc R U . . .
N3 N 0.95354(17) 0.92170(5) 0.85707(8) 0.0257(3) Uani 0.871(2) 1 d D U P A 1
N4 N 1.04651(16) 0.81886(5) 0.84233(7) 0.0252(3) Uani 0.871(2) 1 d D U P A 1
C26 C 0.6179(3) 0.83659(7) 0.82118(12) 0.0350(4) Uani 0.871(2) 1 d D U P A 1
H26A H 0.514709 0.845486 0.827257 0.053 Uiso 0.871(2) 1 calc R U P A 1
H26B H 0.675535 0.833563 0.870653 0.053 Uiso 0.871(2) 1 calc R U P A 1
H26C H 0.619291 0.804887 0.794588 0.053 Uiso 0.871(2) 1 calc R U P A 1
C27 C 0.6820(3) 0.92346(7) 0.81680(12) 0.0274(4) Uani 0.871(2) 1 d D U P A 1
H27A H 0.583530 0.928065 0.835046 0.033 Uiso 0.871(2) 1 calc R U P A 1
H27B H 0.696523 0.950688 0.781356 0.033 Uiso 0.871(2) 1 calc R U P A 1
C28 C 0.80383(18) 0.92592(6) 0.88306(9) 0.0287(3) Uani 0.871(2) 1 d D U P A 1
H28A H 0.796429 0.957741 0.909895 0.034 Uiso 0.871(2) 1 calc R U P A 1
H28B H 0.789686 0.898672 0.918527 0.034 Uiso 0.871(2) 1 calc R U P A 1
C29 C 1.0075(3) 0.97127(9) 0.83908(16) 0.0410(6) Uani 0.871(2) 1 d D U P A 1
H29A H 1.022993 0.991196 0.884974 0.061 Uiso 0.871(2) 1 calc R U P A 1
H29B H 0.933516 0.987485 0.802886 0.061 Uiso 0.871(2) 1 calc R U P A 1
H29C H 1.101860 0.968133 0.817406 0.061 Uiso 0.871(2) 1 calc R U P A 1
C30 C 1.0605(3) 0.89794(9) 0.91497(13) 0.0333(6) Uani 0.871(2) 1 d D U P A 1
H30A H 1.046402 0.911758 0.964782 0.040 Uiso 0.871(2) 1 calc R U P A 1
H30B H 1.163426 0.905686 0.904751 0.040 Uiso 0.871(2) 1 calc R U P A 1
C31 C 1.0403(4) 0.84184(9) 0.91648(16) 0.0308(6) Uani 0.871(2) 1 d D U P A 1
H31A H 1.119287 0.827275 0.952709 0.037 Uiso 0.871(2) 1 calc R U P A 1
H31B H 0.942934 0.834125 0.934133 0.037 Uiso 0.871(2) 1 calc R U P A 1
C32 C 1.1977(2) 0.82269(8) 0.82040(11) 0.0392(4) Uani 0.871(2) 1 d D U P A 1
H32A H 1.221830 0.857624 0.812815 0.059 Uiso 0.871(2) 1 calc R U P A 1
H32B H 1.203216 0.804332 0.773666 0.059 Uiso 0.871(2) 1 calc R U P A 1
H32C H 1.269118 0.808686 0.860066 0.059 Uiso 0.871(2) 1 calc R U P A 1
C33 C 1.0075(4) 0.76613(10) 0.8474(2) 0.0396(7) Uani 0.871(2) 1 d D U P A 1
H33A H 1.078174 0.749890 0.885183 0.059 Uiso 0.871(2) 1 calc R U P A 1
H33B H 1.011894 0.750240 0.798579 0.059 Uiso 0.871(2) 1 calc R U P A 1
H33C H 0.906407 0.763122 0.861791 0.059 Uiso 0.871(2) 1 calc R U P A 1
C34 C 0.9767(10) 0.8359(3) 0.6202(4) 0.0350(14) Uani 0.532(11) 1 d D U P A 1
H34A H 0.881265 0.832557 0.587426 0.042 Uiso 0.532(11) 1 calc R U P A 1
H34B H 1.002386 0.803682 0.644767 0.042 Uiso 0.532(11) 1 calc R U P A 1
C35 C 1.0982(15) 0.8536(4) 0.5771(7) 0.049(2) Uani 0.532(11) 1 d D U P A 1
H35A H 1.089991 0.838856 0.526316 0.059 Uiso 0.532(11) 1 calc R U P A 1
H35B H 1.197755 0.846123 0.603753 0.059 Uiso 0.532(11) 1 calc R U P A 1
C36 C 1.0689(17) 0.9090(4) 0.5737(7) 0.057(2) Uani 0.532(11) 1 d D U P A 1
H36A H 0.986441 0.917108 0.534411 0.068 Uiso 0.532(11) 1 calc R U P A 1
H36B H 1.159180 0.927474 0.563523 0.068 Uiso 0.532(11) 1 calc R U P A 1
C37 C 1.0266(10) 0.92126(18) 0.6516(4) 0.0615(16) Uani 0.532(11) 1 d D U P A 1
H37A H 1.114710 0.931894 0.685724 0.074 Uiso 0.532(11) 1 calc R U P A 1
H37B H 0.949945 0.947641 0.649128 0.074 Uiso 0.532(11) 1 calc R U P A 1
Li1 Li 0.9122(3) 0.86662(11) 0.77365(15) 0.0247(6) Uani 0.871(2) 1 d D U P A 1
N3A N 0.9542(11) 0.8313(3) 0.8532(6) 0.0337(19) Uani 0.129(2) 1 d D U P A 2
N4A N 1.0278(12) 0.9353(4) 0.8455(5) 0.0302(18) Uani 0.129(2) 1 d D U P A 2
C26A C 0.6173(18) 0.9160(5) 0.8164(7) 0.031(3) Uani 0.129(2) 1 d D U P A 2
H26D H 0.625994 0.947037 0.788752 0.046 Uiso 0.129(2) 1 calc R U P A 2
H26E H 0.669151 0.919399 0.867140 0.046 Uiso 0.129(2) 1 calc R U P A 2
H26F H 0.511841 0.908690 0.819266 0.046 Uiso 0.129(2) 1 calc R U P A 2
C27A C 0.6808(18) 0.8281(4) 0.8144(8) 0.036(2) Uani 0.129(2) 1 d D U P A 2
H27C H 0.694544 0.801170 0.778307 0.044 Uiso 0.129(2) 1 calc R U P A 2
H27D H 0.582986 0.823368 0.833307 0.044 Uiso 0.129(2) 1 calc R U P A 2
C28A C 0.8054(11) 0.8260(4) 0.8798(6) 0.034(2) Uani 0.129(2) 1 d D U P A 2
H28C H 0.790772 0.852901 0.915798 0.041 Uiso 0.129(2) 1 calc R U P A 2
H28D H 0.800432 0.793972 0.906415 0.041 Uiso 0.129(2) 1 calc R U P A 2
C29A C 1.017(3) 0.7821(6) 0.8384(13) 0.037(4) Uani 0.129(2) 1 d D U P A 2
H29D H 1.100323 0.786212 0.808227 0.055 Uiso 0.129(2) 1 calc R U P A 2
H29E H 0.939958 0.761482 0.811001 0.055 Uiso 0.129(2) 1 calc R U P A 2
H29F H 1.053175 0.766129 0.886064 0.055 Uiso 0.129(2) 1 calc R U P A 2
C30A C 1.053(3) 0.8553(6) 0.9152(12) 0.030(3) Uani 0.129(2) 1 d D U P A 2
H30C H 1.157927 0.848043 0.908345 0.036 Uiso 0.129(2) 1 calc R U P A 2
H30D H 1.032576 0.840412 0.963429 0.036 Uiso 0.129(2) 1 calc R U P A 2
C31A C 1.033(2) 0.9106(6) 0.9193(9) 0.032(3) Uani 0.129(2) 1 d D U P A 2
H31C H 0.939119 0.917755 0.940991 0.039 Uiso 0.129(2) 1 calc R U P A 2
H31D H 1.116089 0.924731 0.953403 0.039 Uiso 0.129(2) 1 calc R U P A 2
C32A C 1.1820(13) 0.9349(5) 0.8266(8) 0.046(3) Uani 0.129(2) 1 d D U P A 2
H32D H 1.209113 0.901111 0.813220 0.068 Uiso 0.129(2) 1 calc R U P A 2
H32E H 1.249419 0.946153 0.869974 0.068 Uiso 0.129(2) 1 calc R U P A 2
H32F H 1.190342 0.957073 0.784046 0.068 Uiso 0.129(2) 1 calc R U P A 2
C33A C 0.983(2) 0.9875(6) 0.8574(12) 0.045(4) Uani 0.129(2) 1 d D U P A 2
H33D H 0.971155 0.992501 0.910472 0.068 Uiso 0.129(2) 1 calc R U P A 2
H33E H 0.888706 0.994427 0.826705 0.068 Uiso 0.129(2) 1 calc R U P A 2
H33F H 1.060462 1.009871 0.842943 0.068 Uiso 0.129(2) 1 calc R U P A 2
C34A C 0.9973(15) 0.8382(4) 0.6212(6) 0.052(2) Uani 0.468(11) 1 d D U P A 2
H34C H 0.901950 0.826152 0.594676 0.062 Uiso 0.468(11) 1 calc R U P A 2
H34D H 1.050135 0.809669 0.646792 0.062 Uiso 0.468(11) 1 calc R U P A 2
C35A C 1.0904(14) 0.8606(4) 0.5667(7) 0.0418(19) Uani 0.468(11) 1 d D U P A 2
H35C H 1.064054 0.846837 0.515762 0.050 Uiso 0.468(11) 1 calc R U P A 2
H35D H 1.197756 0.854934 0.582230 0.050 Uiso 0.468(11) 1 calc R U P A 2
C36A C 1.0525(16) 0.9158(4) 0.5689(7) 0.0452(18) Uani 0.468(11) 1 d D U P A 2
H36C H 1.143067 0.935840 0.583033 0.054 Uiso 0.468(11) 1 calc R U P A 2
H36D H 1.004072 0.927221 0.519635 0.054 Uiso 0.468(11) 1 calc R U P A 2
C37A C 0.9483(9) 0.9191(2) 0.6271(3) 0.0487(14) Uani 0.468(11) 1 d D U P A 2
H37C H 0.968840 0.949484 0.657395 0.058 Uiso 0.468(11) 1 calc R U P A 2
H37D H 0.844132 0.920591 0.602992 0.058 Uiso 0.468(11) 1 calc R U P A 2
Li1A Li 0.9098(14) 0.8869(6) 0.7727(10) 0.029(3) Uani 0.129(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.6494(10) . ?
Si1 C1 1.9717(13) . ?
Si1 C5 1.9731(13) . ?
Si1 C9 1.9748(13) . ?
Si2 N1 1.6476(10) . ?
Si2 C13 1.9771(13) . ?
Si2 C17 1.9701(13) . ?
Si2 C21 1.9727(12) . ?
C1 C2 1.5404(17) . ?
C1 C3 1.5402(17) . ?
C1 C4 1.5410(18) . ?
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 C6 1.5374(18) . ?
C5 C7 1.5385(17) . ?
C5 C8 1.5406(18) . ?
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 C10 1.5407(17) . ?
C9 C11 1.5417(19) . ?
C9 C12 1.5441(17) . ?
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 1.5393(18) . ?
C13 C15 1.5428(17) . ?
C13 C16 1.5420(18) . ?
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 C18 1.5435(17) . ?
C17 C19 1.5406(17) . ?
C17 C20 1.5384(19) . ?
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 C22 1.5374(18) . ?
C21 C23 1.5400(16) . ?
C21 C24 1.5428(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1 C34 1.456(7) . ?
O1 C37 1.430(4) . ?
O1 Li1 1.908(3) . ?
O1 C34A 1.434(9) . ?
O1 C37A 1.465(4) . ?
O1 Li1A 1.91(2) . ?
N2 C25 1.4692(19) . ?
N2 C26 1.481(2) . ?
N2 C27 1.473(2) . ?
N2 Li1 2.080(3) . ?
N2 C26A 1.463(11) . ?
N2 C27A 1.446(11) . ?
N2 Li1A 2.069(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 C28 1.484(2) . ?
N3 C29 1.471(3) . ?
N3 C30 1.481(2) . ?
N3 Li1 2.112(3) . ?
N4 C31 1.475(3) . ?
N4 C32 1.467(2) . ?
N4 C33 1.471(3) . ?
N4 Li1 2.076(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.525(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.491(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.517(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.525(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N3A C28A 1.483(12) . ?
N3A C29A 1.480(13) . ?
N3A C30A 1.490(14) . ?
N3A Li1A 2.089(14) . ?
N4A C31A 1.478(13) . ?
N4A C32A 1.471(12) . ?
N4A C33A 1.485(11) . ?
N4A Li1A 2.057(14) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.532(12) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.507(14) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.490(10) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.527(9) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.486(10) . ?
C37A H37C 0.9900 . ?
C37A H37D 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
N1 Si1 C1 111.54(5) . . ?
N1 Si1 C5 111.30(5) . . ?
N1 Si1 C9 111.84(5) . . ?
C1 Si1 C5 107.90(5) . . ?
C1 Si1 C9 107.25(5) . . ?
C5 Si1 C9 106.76(5) . . ?
N1 Si2 C13 112.06(5) . . ?
N1 Si2 C17 111.42(5) . . ?
N1 Si2 C21 111.27(5) . . ?
C17 Si2 C13 107.12(5) . . ?
C17 Si2 C21 107.39(5) . . ?
C21 Si2 C13 107.33(5) . . ?
Si2 N1 Si1 178.80(7) . . ?
C2 C1 Si1 116.07(9) . . ?
C2 C1 C4 107.21(10) . . ?
C3 C1 Si1 109.83(8) . . ?
C3 C1 C2 106.69(10) . . ?
C3 C1 C4 105.55(11) . . ?
C4 C1 Si1 110.89(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 109.96(8) . . ?
C6 C5 C7 107.51(11) . . ?
C6 C5 C8 105.43(11) . . ?
C7 C5 Si1 115.78(9) . . ?
C7 C5 C8 106.87(10) . . ?
C8 C5 Si1 110.73(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si1 109.72(8) . . ?
C10 C9 C11 105.18(11) . . ?
C10 C9 C12 107.34(11) . . ?
C11 C9 Si1 110.69(9) . . ?
C11 C9 C12 106.98(10) . . ?
C12 C9 Si1 116.28(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si2 110.49(8) . . ?
C14 C13 C15 107.07(10) . . ?
C14 C13 C16 105.23(11) . . ?
C15 C13 Si2 116.06(9) . . ?
C16 C13 Si2 110.47(9) . . ?
C16 C13 C15 106.90(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si2 116.88(9) . . ?
C19 C17 Si2 109.92(8) . . ?
C19 C17 C18 107.75(10) . . ?
C20 C17 Si2 109.53(9) . . ?
C20 C17 C18 106.92(11) . . ?
C20 C17 C19 105.17(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si2 109.71(8) . . ?
C22 C21 C23 107.64(10) . . ?
C22 C21 C24 104.91(10) . . ?
C23 C21 Si2 116.39(9) . . ?
C23 C21 C24 107.11(10) . . ?
C24 C21 Si2 110.42(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 O1 Li1 125.3(4) . . ?
C37 O1 C34 112.6(4) . . ?
C37 O1 Li1 121.7(2) . . ?
C34A O1 C37A 100.6(5) . . ?
C34A O1 Li1A 145.3(6) . . ?
C37A O1 Li1A 112.1(5) . . ?
C25 N2 C26 108.17(14) . . ?
C25 N2 C27 111.20(12) . . ?
C25 N2 Li1 113.32(12) . . ?
C25 N2 Li1A 112.0(5) . . ?
C26 N2 Li1 113.40(14) . . ?
C27 N2 C26 109.84(14) . . ?
C27 N2 Li1 100.76(14) . . ?
C26A N2 C25 101.4(6) . . ?
C26A N2 Li1A 111.9(8) . . ?
C27A N2 C25 114.9(5) . . ?
C27A N2 C26A 114.2(9) . . ?
C27A N2 Li1A 102.9(8) . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 N3 Li1 100.56(13) . . ?
C29 N3 C28 109.60(15) . . ?
C29 N3 C30 109.95(18) . . ?
C29 N3 Li1 121.33(16) . . ?
C30 N3 C28 110.93(16) . . ?
C30 N3 Li1 103.95(14) . . ?
C31 N4 Li1 101.24(15) . . ?
C32 N4 C31 110.16(18) . . ?
C32 N4 C33 108.8(2) . . ?
C32 N4 Li1 107.19(14) . . ?
C33 N4 C31 108.5(2) . . ?
C33 N4 Li1 120.61(19) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.4 . . ?
N2 C27 H27B 109.4 . . ?
N2 C27 C28 111.29(14) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
N3 C28 C27 110.68(15) . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.2 . . ?
N3 C30 H30B 109.2 . . ?
N3 C30 C31 111.8(2) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
N4 C31 C30 112.6(2) . . ?
N4 C31 H31A 109.1 . . ?
N4 C31 H31B 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 H34A 111.3 . . ?
O1 C34 H34B 111.3 . . ?
O1 C34 C35 102.3(6) . . ?
H34A C34 H34B 109.2 . . ?
C35 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C34 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
C34 C35 C36 101.6(6) . . ?
H35A C35 H35B 109.3 . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C35 C36 C37 103.7(7) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
O1 C37 C36 102.8(5) . . ?
O1 C37 H37A 111.2 . . ?
O1 C37 H37B 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
O1 Li1 N2 112.77(14) . . ?
O1 Li1 N3 121.76(16) . . ?
O1 Li1 N4 115.11(15) . . ?
N2 Li1 N3 89.44(12) . . ?
N4 Li1 N2 124.47(15) . . ?
N4 Li1 N3 88.39(12) . . ?
C28A N3A C30A 106.8(14) . . ?
C28A N3A Li1A 100.5(8) . . ?
C29A N3A C28A 110.6(12) . . ?
C29A N3A C30A 108.3(14) . . ?
C29A N3A Li1A 124.4(12) . . ?
C30A N3A Li1A 104.9(10) . . ?
C31A N4A C33A 106.2(12) . . ?
C31A N4A Li1A 104.1(11) . . ?
C32A N4A C31A 105.6(12) . . ?
C32A N4A C33A 108.7(10) . . ?
C32A N4A Li1A 106.5(9) . . ?
C33A N4A Li1A 124.3(11) . . ?
N2 C26A H26D 109.5 . . ?
N2 C26A H26E 109.5 . . ?
N2 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N2 C27A H27C 109.8 . . ?
N2 C27A H27D 109.8 . . ?
N2 C27A C28A 109.4(9) . . ?
H27C C27A H27D 108.3 . . ?
C28A C27A H27C 109.8 . . ?
C28A C27A H27D 109.8 . . ?
N3A C28A C27A 111.3(11) . . ?
N3A C28A H28C 109.4 . . ?
N3A C28A H28D 109.4 . . ?
C27A C28A H28C 109.4 . . ?
C27A C28A H28D 109.4 . . ?
H28C C28A H28D 108.0 . . ?
N3A C29A H29D 109.5 . . ?
N3A C29A H29E 109.5 . . ?
N3A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N3A C30A H30C 108.8 . . ?
N3A C30A H30D 108.8 . . ?
N3A C30A C31A 113.7(16) . . ?
H30C C30A H30D 107.7 . . ?
C31A C30A H30C 108.8 . . ?
C31A C30A H30D 108.8 . . ?
N4A C31A C30A 113.2(14) . . ?
N4A C31A H31C 108.9 . . ?
N4A C31A H31D 108.9 . . ?
C30A C31A H31C 108.9 . . ?
C30A C31A H31D 108.9 . . ?
H31C C31A H31D 107.7 . . ?
N4A C32A H32D 109.5 . . ?
N4A C32A H32E 109.5 . . ?
N4A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N4A C33A H33D 109.5 . . ?
N4A C33A H33E 109.5 . . ?
N4A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
O1 C34A H34C 110.0 . . ?
O1 C34A H34D 110.0 . . ?
O1 C34A C35A 108.6(7) . . ?
H34C C34A H34D 108.4 . . ?
C35A C34A H34C 110.0 . . ?
C35A C34A H34D 110.0 . . ?
C34A C35A H35C 111.1 . . ?
C34A C35A H35D 111.1 . . ?
C34A C35A C36A 103.5(6) . . ?
H35C C35A H35D 109.0 . . ?
C36A C35A H35C 111.1 . . ?
C36A C35A H35D 111.1 . . ?
C35A C36A H36C 111.0 . . ?
C35A C36A H36D 111.0 . . ?
H36C C36A H36D 109.0 . . ?
C37A C36A C35A 103.8(6) . . ?
C37A C36A H36C 111.0 . . ?
C37A C36A H36D 111.0 . . ?
O1 C37A C36A 108.5(5) . . ?
O1 C37A H37C 110.0 . . ?
O1 C37A H37D 110.0 . . ?
C36A C37A H37C 110.0 . . ?
C36A C37A H37D 110.0 . . ?
H37C C37A H37D 108.4 . . ?
O1 Li1A N2 113.1(7) . . ?
O1 Li1A N3A 117.6(9) . . ?
O1 Li1A N4A 120.4(7) . . ?
N2 Li1A N3A 88.8(6) . . ?
N4A Li1A N2 120.5(10) . . ?
N4A Li1A N3A 88.4(7) . . ?

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
O1 C34 C35 C36 -38.0(11) . . . . ?
O1 C34A C35A C36A -26.2(13) . . . . ?
N2 C27 C28 N3 61.9(2) . . . . ?
N2 C27A C28A N3A -61.3(15) . . . . ?
C25 N2 C27 C28 -163.82(15) . . . . ?
C25 N2 C27A C28A 164.6(8) . . . . ?
N3 C30 C31 N4 53.9(3) . . . . ?
C26 N2 C27 C28 76.5(2) . . . . ?
C28 N3 C30 C31 78.2(2) . . . . ?
C29 N3 C28 C27 88.54(18) . . . . ?
C29 N3 C30 C31 -160.4(2) . . . . ?
C30 N3 C28 C27 -149.86(15) . . . . ?
C32 N4 C31 C30 68.0(3) . . . . ?
C33 N4 C31 C30 -173.0(3) . . . . ?
C34 O1 C37 C36 1.8(9) . . . . ?
C34 C35 C36 C37 40.0(13) . . . . ?
C35 C36 C37 O1 -25.9(12) . . . . ?
C37 O1 C34 C35 23.3(9) . . . . ?
Li1 O1 C34 C35 -149.5(6) . . . . ?
Li1 O1 C37 C36 174.9(6) . . . . ?
Li1 N2 C27 C28 -43.43(19) . . . . ?
Li1 N3 C28 C27 -40.35(16) . . . . ?
Li1 N3 C30 C31 -29.1(3) . . . . ?
Li1 N4 C31 C30 -45.2(3) . . . . ?
N3A C30A C31A N4A -46(3) . . . . ?
C26A N2 C27A C28A -78.9(14) . . . . ?
C28A N3A C30A C31A -80(2) . . . . ?
C29A N3A C28A C27A -92.0(14) . . . . ?
C29A N3A C30A C31A 160.9(19) . . . . ?
C30A N3A C28A C27A 150.4(11) . . . . ?
C32A N4A C31A C30A -73.8(19) . . . . ?
C33A N4A C31A C30A 170.9(17) . . . . ?
C34A O1 C37A C36A -36.3(9) . . . . ?
C34A C35A C36A C37A 2.8(14) . . . . ?
C35A C36A C37A O1 20.8(12) . . . . ?
C37A O1 C34A C35A 38.3(10) . . . . ?
Li1A O1 C34A C35A -161.0(9) . . . . ?
Li1A O1 C37A C36A 155.4(8) . . . . ?
Li1A N2 C27A C28A 42.6(13) . . . . ?
Li1A N3A C28A C27A 41.2(11) . . . . ?
Li1A N3A C30A C31A 26(2) . . . . ?
Li1A N4A C31A C30A 38.2(19) . . . . ?

_olex2_date_sample_data_collection 2021-11-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.883
####################################################################### 
# 
# 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_hasj220322c
_database_code_depnum_ccdc_archive 'CCDC 2321304'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H50 Li N Si2'
_chemical_formula_sum            'C25 H50 Li N Si2'
_chemical_formula_weight         427.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H50LiNSi2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
Si Si 0.2541 0.3302 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.2445(4)
_cell_length_b                   8.91795(8)
_cell_length_c                   16.82946(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.8939(10)
_cell_angle_gamma                90
_cell_volume                     5448.87(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20474
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.5410
_cell_measurement_theta_min      4.8520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
24 1 -3 0.0510
-1 -1 -2 0.2294
-1 0 -1 0.1273
2 1 1 0.0804
1 2 -1 0.1053
-19 3 0 0.0797
-21 2 -3 0.0808
-18 -1 -5 0.1092
-1 2 2 0.0983
-1 0 0 0.0704
-23 2 3 0.0693
-4 4 8 0.0954
-2 3 9 0.0956
-24 -1 3 0.0749
-22 -2 0 0.0950
-10 -5 5 0.0831
2 0 10 0.1041
4 -5 5 0.0867

_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.127
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
24.0218 0.6135 -2.8259 0.1171 0.8899 0.4409
-1.0100 -0.9969 -1.9991 0.0205 0.0655 -0.2561
-1.0031 0.0011 -0.9980 -0.0663 0.0107 -0.0887
2.0070 0.9978 1.0004 -0.0578 0.0099 0.2142
1.0046 1.9990 -0.9933 -0.3146 0.0520 0.1624
-18.9786 3.4066 -0.1336 -0.7556 -0.6463 -0.1064
-20.5502 1.6116 -2.6843 -0.6608 -0.5658 -0.4931
-18.1166 -0.7922 -5.0723 -0.4149 -0.3560 -0.8373
-0.9864 1.9961 2.0025 -0.1882 -0.1417 0.3114
-1.0001 0.0001 0.0003 -0.0145 -0.0323 -0.0234
-23.0557 1.7123 2.8902 -0.4230 -0.8887 -0.1769
-3.7243 4.1549 7.6113 -0.2379 -0.4976 0.8341
-2.2252 3.4695 8.6962 -0.0649 -0.4881 0.8704
-23.9979 -0.6880 2.6611 -0.1150 -0.8811 -0.4587
-22.4253 -1.7333 -0.1207 -0.0907 -0.6980 -0.7104
-10.0124 -4.8417 4.8315 0.7773 -0.4752 -0.4123
2.4250 -0.1969 10.3443 0.5973 -0.3664 0.7134
4.3309 -4.8233 5.1279 0.9982 -0.0255 -0.0547

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.472
_diffrn_reflns_theta_min         4.872
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  32.00   1.00    1.50    --  -41.44  57.00  30.00  102
  2  ω   -114.00 -13.00   1.00    1.50    --  -41.44 -57.00-120.00  101
  3  ω    -66.00  33.00   1.00    1.50    --  -41.44  38.00-180.00   99
  4  ω     27.00  97.00   1.00    1.50    --   41.44-125.00 120.00   70
  5  ω     31.00 112.00   1.00    6.00    --  104.37-125.00  60.00   81
  6  ω     22.00 106.00   1.00    6.00    --  104.37 -94.00  90.00   84
  7  ω     22.00 106.00   1.00    6.00    --  104.37 -94.00-180.00   84
  8  ω     31.00 130.00   1.00    6.00    --  104.37 -45.00  90.00   99
  9  ω    103.00 178.00   1.00    6.00    --  104.37  77.00-180.00   75
 10  ω     31.00 112.00   1.00    6.00    --  104.37-125.00   0.00   81
 11  ω     32.00 133.00   1.00    6.00    --  104.37 -61.00-180.00  101
 12  ω     76.00 178.00   1.00    6.00    --  104.37  30.00 -30.00  102
 13  ω     75.00 177.00   1.00    6.00    --  104.37  61.00-120.00  102
 14  ω     97.00 178.00   1.00    6.00    --  104.37 125.00 120.00   81
 15  ω   -114.00 -13.00   1.00    1.50    --  -41.44 -57.00  60.00  101
 16  ω   -114.00 -13.00   1.00    1.50    --  -41.44 -57.00 -30.00  101
 17  ω    -66.00  33.00   1.00    1.50    --  -41.44  38.00 -60.00   99
 18  ω   -114.00 -13.00   1.00    1.50    --  -41.44 -57.00 150.00  101
 19  ω     75.00 143.00   1.00    6.00    --  104.37  61.00-180.00   68
 20  ω     52.00 178.00   1.00    6.00    --  104.37  15.00 120.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145063000
_diffrn_orient_matrix_UB_12      -0.1389637000
_diffrn_orient_matrix_UB_13      0.0516936000
_diffrn_orient_matrix_UB_21      0.0322607000
_diffrn_orient_matrix_UB_22      -0.0116925000
_diffrn_orient_matrix_UB_23      -0.0432076000
_diffrn_orient_matrix_UB_31      0.0234452000
_diffrn_orient_matrix_UB_32      0.1019430000
_diffrn_orient_matrix_UB_33      0.0654143000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5164
_reflns_number_total             5330
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.024
_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)+(0.0376P)²+4.9028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C14(H14a,
 H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c),
 C25(H25a,H25b,H25c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Si1 Si 0.32673(2) 0.61518(3) 0.41649(2) 0.01327(8) Uani 1 1 d . . . . .
Si2 Si 0.41248(2) 0.64830(3) 0.48256(2) 0.01453(8) Uani 1 1 d . . . . .
N1 N 0.37046(2) 0.67117(10) 0.42072(5) 0.01518(18) Uani 1 1 d . . . . .
C1 C 0.29859(3) 0.75760(12) 0.46157(6) 0.0175(2) Uani 1 1 d . . . . .
H1 H 0.272931 0.717721 0.453435 0.021 Uiso 1 1 calc R U . . .
C2 C 0.29647(4) 0.90837(14) 0.41732(8) 0.0289(3) Uani 1 1 d . . . . .
H2A H 0.321428 0.945757 0.419716 0.043 Uiso 1 1 calc R U . . .
H2B H 0.283027 0.980573 0.443639 0.043 Uiso 1 1 calc R U . . .
H2C H 0.283584 0.895308 0.360251 0.043 Uiso 1 1 calc R U . . .
C3 C 0.31306(3) 0.78289(15) 0.55298(7) 0.0264(3) Uani 1 1 d . . . . .
H3A H 0.312537 0.687998 0.582069 0.040 Uiso 1 1 calc R U . . .
H3B H 0.297491 0.856620 0.572447 0.040 Uiso 1 1 calc R U . . .
H3C H 0.338413 0.820278 0.563021 0.040 Uiso 1 1 calc R U . . .
C4 C 0.30222(3) 0.60801(13) 0.30369(7) 0.0206(2) Uani 1 1 d . . . . .
H4 H 0.304710 0.711802 0.283095 0.025 Uiso 1 1 calc R U . . .
C5 C 0.26057(3) 0.57960(19) 0.28561(8) 0.0366(3) Uani 1 1 d . . . . .
H5A H 0.255940 0.474729 0.297572 0.055 Uiso 1 1 calc R U . . .
H5B H 0.249912 0.600461 0.228005 0.055 Uiso 1 1 calc R U . . .
H5C H 0.249241 0.645469 0.319715 0.055 Uiso 1 1 calc R U . . .
C6 C 0.32025(4) 0.50705(16) 0.24993(7) 0.0322(3) Uani 1 1 d . . . . .
H6A H 0.347001 0.521756 0.264087 0.048 Uiso 1 1 calc R U . . .
H6B H 0.310716 0.532968 0.192502 0.048 Uiso 1 1 calc R U . . .
H6C H 0.314570 0.401926 0.258837 0.048 Uiso 1 1 calc R U . . .
C7 C 0.32284(3) 0.43005(12) 0.47041(7) 0.0192(2) Uani 1 1 d . . . . .
H7 H 0.339024 0.440810 0.526143 0.023 Uiso 1 1 calc R U . . .
C8 C 0.28448(3) 0.39145(16) 0.48382(9) 0.0325(3) Uani 1 1 d . . . . .
H8A H 0.275710 0.473497 0.513298 0.049 Uiso 1 1 calc R U . . .
H8B H 0.285849 0.298923 0.515776 0.049 Uiso 1 1 calc R U . . .
H8C H 0.267373 0.377276 0.430956 0.049 Uiso 1 1 calc R U . . .
C9 C 0.33834(4) 0.29623(13) 0.43149(8) 0.0284(3) Uani 1 1 d . . . . .
H9A H 0.321257 0.269343 0.380282 0.043 Uiso 1 1 calc R U . . .
H9B H 0.341401 0.210554 0.468865 0.043 Uiso 1 1 calc R U . . .
H9C H 0.362264 0.323343 0.420478 0.043 Uiso 1 1 calc R U . . .
C10 C 0.43048(3) 0.83673(13) 0.53098(7) 0.0204(2) Uani 1 1 d . . . . .
H10 H 0.420022 0.847329 0.580504 0.025 Uiso 1 1 calc R U . . .
C11 C 0.41676(3) 0.97337(14) 0.47763(7) 0.0265(3) Uani 1 1 d . . . . .
H11A H 0.426966 0.970986 0.428778 0.040 Uiso 1 1 calc R U . . .
H11B H 0.424736 1.065306 0.508430 0.040 Uiso 1 1 calc R U . . .
H11C H 0.389802 0.971221 0.461557 0.040 Uiso 1 1 calc R U . . .
C12 C 0.47244(3) 0.84692(16) 0.56150(8) 0.0319(3) Uani 1 1 d . . . . .
H12A H 0.480884 0.767135 0.601329 0.048 Uiso 1 1 calc R U . . .
H12B H 0.478937 0.944703 0.587286 0.048 Uiso 1 1 calc R U . . .
H12C H 0.484279 0.835438 0.515378 0.048 Uiso 1 1 calc R U . . .
C13 C 0.41627(3) 0.50741(13) 0.57040(7) 0.0197(2) Uani 1 1 d . . . . .
H13 H 0.400761 0.419276 0.547546 0.024 Uiso 1 1 calc R U . . .
C14 C 0.45535(3) 0.44621(16) 0.60442(8) 0.0320(3) Uani 1 1 d . . . . .
H14A H 0.464305 0.396385 0.560677 0.048 Uiso 1 1 calc R U . . .
H14B H 0.454741 0.374056 0.648022 0.048 Uiso 1 1 calc R U . . .
H14C H 0.471855 0.529253 0.626210 0.048 Uiso 1 1 calc R U . . .
C15 C 0.40069(3) 0.56597(14) 0.64168(7) 0.0252(3) Uani 1 1 d . . . . .
H15A H 0.416606 0.645925 0.669945 0.038 Uiso 1 1 calc R U . . .
H15B H 0.399690 0.483822 0.679810 0.038 Uiso 1 1 calc R U . . .
H15C H 0.375821 0.605518 0.620774 0.038 Uiso 1 1 calc R U . . .
C16 C 0.44646(3) 0.57665(13) 0.42145(7) 0.0195(2) Uani 1 1 d . . . . .
H16 H 0.471192 0.569207 0.459508 0.023 Uiso 1 1 calc R U . . .
C17 C 0.45012(3) 0.68225(15) 0.35204(7) 0.0260(3) Uani 1 1 d . . . . .
H17A H 0.426299 0.690472 0.313225 0.039 Uiso 1 1 calc R U . . .
H17B H 0.468513 0.642340 0.324126 0.039 Uiso 1 1 calc R U . . .
H17C H 0.457884 0.781578 0.374310 0.039 Uiso 1 1 calc R U . . .
C18 C 0.43615(4) 0.42015(14) 0.38607(8) 0.0289(3) Uani 1 1 d . . . . .
H18A H 0.435291 0.349999 0.430429 0.043 Uiso 1 1 calc R U . . .
H18B H 0.454618 0.386290 0.356701 0.043 Uiso 1 1 calc R U . . .
H18C H 0.411937 0.424061 0.348440 0.043 Uiso 1 1 calc R U . . .
C19 C 0.40643(3) 1.00148(13) 0.23569(7) 0.0236(2) Uani 1 1 d . . . . .
C20 C 0.37937(4) 1.07314(13) 0.26753(7) 0.0241(2) Uani 1 1 d . . . . .
H20 H 0.386099 1.153681 0.304821 0.029 Uiso 1 1 calc R U . . .
C21 C 0.34285(3) 1.02843(14) 0.24550(7) 0.0256(3) Uani 1 1 d . . . . .
H21 H 0.324805 1.078853 0.267536 0.031 Uiso 1 1 calc R U . . .
C22 C 0.33250(3) 0.91076(14) 0.19160(7) 0.0265(3) Uani 1 1 d . . . . .
H22 H 0.307453 0.880333 0.176533 0.032 Uiso 1 1 calc R U . . .
C23 C 0.35902(4) 0.83774(14) 0.15980(8) 0.0289(3) Uani 1 1 d . . . . .
H23 H 0.352170 0.756411 0.123091 0.035 Uiso 1 1 calc R U . . .
C24 C 0.39552(4) 0.88312(14) 0.18145(8) 0.0278(3) Uani 1 1 d . . . . .
H24 H 0.413413 0.832708 0.158947 0.033 Uiso 1 1 calc R U . . .
C25 C 0.44594(4) 1.05152(17) 0.25886(9) 0.0352(3) Uani 1 1 d . . . . .
H25A H 0.449513 1.137454 0.225158 0.053 Uiso 1 1 calc R U . . .
H25B H 0.462008 0.969038 0.250075 0.053 Uiso 1 1 calc R U . . .
H25C H 0.452061 1.080674 0.316454 0.053 Uiso 1 1 calc R U . . .
Li1 Li 0.37085(6) 0.8039(3) 0.33138(14) 0.0320(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.6897(9) . ?
Si1 C1 1.9086(11) . ?
Si1 C4 1.9152(11) . ?
Si1 C7 1.9050(11) . ?
Si2 N1 1.6874(9) . ?
Si2 C10 1.9218(12) . ?
Si2 C13 1.9211(11) . ?
Si2 C16 1.9100(11) . ?
N1 Li1 1.916(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.5306(16) . ?
C1 C3 1.5290(15) . ?
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 H4 1.0000 . ?
C4 C5 1.5337(16) . ?
C4 C6 1.5336(16) . ?
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 H7 1.0000 . ?
C7 C8 1.5346(15) . ?
C7 C9 1.5346(16) . ?
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 H10 1.0000 . ?
C10 C11 1.5321(16) . ?
C10 C12 1.5349(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5402(15) . ?
C13 C15 1.5360(16) . ?
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 H16 1.0000 . ?
C16 C17 1.5300(15) . ?
C16 C18 1.5323(17) . ?
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 C20 1.3971(17) . ?
C19 C24 1.3953(18) . ?
C19 C25 1.5037(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3862(18) . ?
C20 Li1 2.678(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.3844(18) . ?
C21 Li1 2.552(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3862(19) . ?
C22 Li1 2.642(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3869(19) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 Si1 C1 113.35(5) . . ?
N1 Si1 C4 107.07(5) . . ?
N1 Si1 C7 114.28(5) . . ?
C1 Si1 C4 103.51(5) . . ?
C7 Si1 C1 106.29(5) . . ?
C7 Si1 C4 111.90(5) . . ?
N1 Si2 C10 110.09(5) . . ?
N1 Si2 C13 116.90(5) . . ?
N1 Si2 C16 110.06(5) . . ?
C13 Si2 C10 106.67(5) . . ?
C16 Si2 C10 108.09(5) . . ?
C16 Si2 C13 104.59(5) . . ?
Si1 N1 Li1 108.99(8) . . ?
Si2 N1 Si1 137.97(6) . . ?
Si2 N1 Li1 112.98(8) . . ?
Si1 C1 H1 107.6 . . ?
C2 C1 Si1 111.37(7) . . ?
C2 C1 H1 107.6 . . ?
C3 C1 Si1 113.37(8) . . ?
C3 C1 H1 107.6 . . ?
C3 C1 C2 109.17(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 104.6 . . ?
C5 C4 Si1 116.08(8) . . ?
C5 C4 H4 104.6 . . ?
C6 C4 Si1 115.45(8) . . ?
C6 C4 H4 104.6 . . ?
C6 C4 C5 110.05(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 105.6 . . ?
C8 C7 Si1 115.90(8) . . ?
C8 C7 H7 105.6 . . ?
C8 C7 C9 109.85(10) . . ?
C9 C7 Si1 113.26(8) . . ?
C9 C7 H7 105.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 105.8 . . ?
C11 C10 Si2 114.07(8) . . ?
C11 C10 H10 105.8 . . ?
C11 C10 C12 109.30(10) . . ?
C12 C10 Si2 115.24(9) . . ?
C12 C10 H10 105.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 106.3 . . ?
C14 C13 Si2 114.76(8) . . ?
C14 C13 H13 106.3 . . ?
C15 C13 Si2 113.77(8) . . ?
C15 C13 H13 106.3 . . ?
C15 C13 C14 108.69(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 107.7 . . ?
C17 C16 Si2 112.82(8) . . ?
C17 C16 H16 107.7 . . ?
C17 C16 C18 108.74(10) . . ?
C18 C16 Si2 112.04(8) . . ?
C18 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C25 120.85(12) . . ?
C24 C19 C20 117.85(11) . . ?
C24 C19 C25 121.29(12) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 Li1 84.50(9) . . ?
C21 C20 C19 120.97(11) . . ?
C21 C20 H20 119.5 . . ?
C21 C20 Li1 69.66(8) . . ?
Li1 C20 H20 116.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 Li1 79.72(9) . . ?
C22 C21 C20 120.42(11) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 Li1 78.19(9) . . ?
Li1 C21 H21 112.7 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.40(12) . . ?
C21 C22 Li1 70.96(9) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 Li1 83.35(9) . . ?
Li1 C22 H22 116.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.17(12) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.19(12) . . ?
C23 C24 H24 119.4 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 Li1 C20 153.00(13) . . ?
N1 Li1 C21 148.81(12) . . ?
N1 Li1 C22 145.50(12) . . ?
C21 Li1 C20 30.62(5) . . ?
C21 Li1 C22 30.85(5) . . ?
C22 Li1 C20 53.73(6) . . ?

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
C1 Si1 N1 Si2 95.32(9) . . . . ?
C1 Si1 N1 Li1 -81.57(10) . . . . ?
C4 Si1 N1 Si2 -151.19(8) . . . . ?
C4 Si1 N1 Li1 31.92(10) . . . . ?
C7 Si1 N1 Si2 -26.68(10) . . . . ?
C7 Si1 N1 Li1 156.43(9) . . . . ?
C10 Si2 N1 Si1 -114.70(8) . . . . ?
C10 Si2 N1 Li1 62.10(10) . . . . ?
C13 Si2 N1 Si1 7.17(11) . . . . ?
C13 Si2 N1 Li1 -176.03(9) . . . . ?
C16 Si2 N1 Si1 126.25(8) . . . . ?
C16 Si2 N1 Li1 -56.95(10) . . . . ?
C19 C20 C21 C22 0.36(17) . . . . ?
C19 C20 C21 Li1 70.01(12) . . . . ?
C20 C19 C24 C23 -0.06(17) . . . . ?
C20 C21 C22 C23 0.06(18) . . . . ?
C20 C21 C22 Li1 70.48(11) . . . . ?
C21 C22 C23 C24 -0.47(18) . . . . ?
C22 C23 C24 C19 0.47(19) . . . . ?
C24 C19 C20 C21 -0.35(17) . . . . ?
C24 C19 C20 Li1 61.93(11) . . . . ?
C25 C19 C20 C21 179.21(11) . . . . ?
C25 C19 C20 Li1 -118.51(11) . . . . ?
C25 C19 C24 C23 -179.62(11) . . . . ?
Li1 C20 C21 C22 -69.65(12) . . . . ?
Li1 C21 C22 C23 -70.42(12) . . . . ?
Li1 C22 C23 C24 -64.19(12) . . . . ?

_olex2_date_sample_data_collection 2022-03-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.514
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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_hasj230729a
_database_code_depnum_ccdc_archive 'CCDC 2321303'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H42 Li N Si2'
_chemical_formula_sum            'C18 H42 Li N Si2'
_chemical_formula_weight         335.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H42 Li N Si2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
Si Si 0.2541 0.3302 '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                   10.0842(2)
_cell_length_b                   16.5825(3)
_cell_length_c                   13.3677(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.184(2)
_cell_angle_gamma                90
_cell_volume                     2167.22(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      72.4020
_cell_measurement_theta_min      4.3120
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 2 -5 0.1468
3 9 -4 0.1569
-2 10 0 0.1527
-6 0 4 0.1246
2 -10 1 0.1410
-2 -3 -7 0.0738
2 2 7 0.0718
4 1 -8 0.1049
-1 -1 -1 0.0988
6 2 1 0.1354
-1 -1 2 0.1228
-4 0 8 0.1141
2 -4 -8 0.1160
-2 4 8 0.1177
0 -8 -5 0.1197
2 9 3 0.1459
0 8 5 0.1325
-3 6 7 0.1221
5 -4 3 0.1420
2 7 -7 0.1293
-2 6 -6 0.1195
-6 2 -1 0.1421
1 -5 7 0.0875
4 -3 4 0.1251
0 2 -8 0.0954
-5 -1 -3 0.1061
1 -9 4 0.1206

_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.149
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.1199 1.8551 -4.6067 0.1329 -0.0622 -0.9892
3.0422 8.8292 -3.7888 -0.5652 0.2699 -0.7796
-2.4186 9.9190 -0.1986 -0.9029 0.4299 0.0031
-6.2758 -0.3346 4.4269 -0.2614 0.1235 0.9573
1.5647 -10.2991 0.8643 0.8940 -0.4259 0.1393
-2.1529 -2.6356 -6.9734 -0.4289 -0.9009 0.0658
1.8700 2.4753 7.2192 0.4299 0.9027 -0.0166
3.5548 1.2010 -8.1612 -0.2618 -0.5474 -0.7949
-0.9988 -0.9998 -1.0001 -0.0796 -0.1943 0.1124
5.9481 1.9536 1.2365 0.4631 0.4877 -0.7400
-1.0010 -1.0011 1.9987 0.1010 0.0888 0.2312
-3.6370 -0.4830 8.1701 0.2060 0.5848 0.7846
2.0600 -4.0669 -7.9908 -0.0224 -0.8919 -0.4517
-2.0204 4.1085 7.9819 0.0225 0.8951 0.4453
0.4147 -8.3679 -5.3815 0.2846 -0.9584 -0.0217
2.0637 9.0744 2.9691 -0.2606 0.8790 -0.3992
-0.3164 8.4262 5.3035 -0.2846 0.9586 0.0048
-3.1908 5.6038 6.9264 -0.2462 0.8276 0.5045
4.6580 -4.4068 3.3044 0.9096 0.2704 -0.3156
1.5063 6.5627 -6.8788 -0.7312 -0.2163 -0.6470
-1.8845 6.2655 -5.7969 -0.9434 -0.2799 -0.1782
-6.0579 2.1660 -0.7504 -0.7253 -0.2161 0.6536
1.3409 -4.5743 6.9923 0.8520 0.4635 0.2434
4.4781 -2.6854 4.3226 0.8374 0.4550 -0.3030
-0.3278 1.8514 -8.1770 -0.6481 -0.6833 -0.3362
-5.2212 -1.1958 -3.2965 -0.5753 -0.6079 0.5472
1.1803 -9.2707 3.6196 0.9559 -0.1249 0.2657

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7518
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.525
_diffrn_reflns_theta_min         4.330
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -17.00   1.00    1.00    --  -41.40 -38.00  90.00   95
  2  ω    -60.00  30.00   1.00    1.00    --  -41.40  19.00 -90.00   90
  3  ω    103.00 172.00   1.00    2.16    --  104.66  77.00-180.00   69
  4  ω     30.00 132.00   1.00    2.16    --  104.66 -77.00  90.00  102
  5  ω     28.00 132.00   1.00    2.16    --  104.66 -30.00  90.00  104
  6  ω    108.00 146.00   1.00    2.16    --  104.66  77.00 120.00   38
  7  ω     97.00 164.00   1.00    2.16    --  104.66 125.00 120.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0878048000
_diffrn_orient_matrix_UB_12      -0.0684069000
_diffrn_orient_matrix_UB_13      0.0602555000
_diffrn_orient_matrix_UB_21      0.0439785000
_diffrn_orient_matrix_UB_22      0.0559597000
_diffrn_orient_matrix_UB_23      0.0944685000
_diffrn_orient_matrix_UB_31      -0.1231290000
_diffrn_orient_matrix_UB_32      -0.0289151000
_diffrn_orient_matrix_UB_33      0.0395071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3763
_reflns_number_total             4142
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.031
_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)+(0.0437P)²+0.5601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C14(H14a,
 H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Si1 Si 0.44641(3) 0.36488(2) 0.23402(2) 0.01225(10) Uani 1 1 d . . . . .
Si2 Si 0.76530(3) 0.33553(2) 0.32843(3) 0.01363(10) Uani 1 1 d . . . . .
N1 N 0.60790(10) 0.33156(7) 0.24870(8) 0.0153(2) Uani 1 1 d . . . . .
C1 C 0.39673(13) 0.43027(8) 0.11228(10) 0.0169(3) Uani 1 1 d . . . . .
H1 H 0.432023 0.485709 0.132963 0.020 Uiso 1 1 calc R U . . .
C2 C 0.46575(14) 0.40253(9) 0.02770(10) 0.0210(3) Uani 1 1 d . . . . .
H2A H 0.565062 0.408905 0.052079 0.032 Uiso 1 1 calc R U . . .
H2B H 0.432308 0.435288 -0.034380 0.032 Uiso 1 1 calc R U . . .
H2C H 0.443906 0.345697 0.011453 0.032 Uiso 1 1 calc R U . . .
C3 C 0.24198(14) 0.43870(9) 0.06676(11) 0.0243(3) Uani 1 1 d . . . . .
H3A H 0.203591 0.386164 0.041243 0.036 Uiso 1 1 calc R U . . .
H3B H 0.225154 0.477436 0.009675 0.036 Uiso 1 1 calc R U . . .
H3C H 0.198471 0.457867 0.120336 0.036 Uiso 1 1 calc R U . . .
C4 C 0.32329(12) 0.27542(8) 0.21387(10) 0.0156(3) Uani 1 1 d . . . . .
H4 H 0.228123 0.297191 0.200996 0.019 Uiso 1 1 calc R U . . .
C5 C 0.33097(14) 0.22139(8) 0.12193(11) 0.0220(3) Uani 1 1 d . . . . .
H5A H 0.308218 0.253236 0.058251 0.033 Uiso 1 1 calc R U . . .
H5B H 0.265831 0.176803 0.116606 0.033 Uiso 1 1 calc R U . . .
H5C H 0.423771 0.199716 0.132355 0.033 Uiso 1 1 calc R U . . .
C6 C 0.34904(13) 0.22288(9) 0.31122(10) 0.0209(3) Uani 1 1 d . . . . .
H6A H 0.442373 0.201399 0.326125 0.031 Uiso 1 1 calc R U . . .
H6B H 0.283579 0.178131 0.300084 0.031 Uiso 1 1 calc R U . . .
H6C H 0.337634 0.255546 0.369631 0.031 Uiso 1 1 calc R U . . .
C7 C 0.41409(12) 0.42583(8) 0.34687(10) 0.0160(3) Uani 1 1 d . . . . .
H7 H 0.464531 0.397485 0.410953 0.019 Uiso 1 1 calc R U . . .
C8 C 0.26392(13) 0.43088(9) 0.35329(11) 0.0242(3) Uani 1 1 d . . . . .
H8A H 0.210856 0.461442 0.294180 0.036 Uiso 1 1 calc R U . . .
H8B H 0.259166 0.458057 0.417416 0.036 Uiso 1 1 calc R U . . .
H8C H 0.226183 0.376346 0.352362 0.036 Uiso 1 1 calc R U . . .
C9 C 0.47384(13) 0.51128(8) 0.35288(10) 0.0201(3) Uani 1 1 d . . . . .
H9A H 0.570182 0.508425 0.350766 0.030 Uiso 1 1 calc R U . . .
H9B H 0.466718 0.536862 0.417440 0.030 Uiso 1 1 calc R U . . .
H9C H 0.422779 0.543132 0.294258 0.030 Uiso 1 1 calc R U . . .
C10 C 0.85239(13) 0.23378(8) 0.32284(11) 0.0193(3) Uani 1 1 d . . . . .
H10 H 0.857109 0.227769 0.249356 0.023 Uiso 1 1 calc R U . . .
C11 C 0.77128(15) 0.16062(9) 0.34402(13) 0.0289(3) Uani 1 1 d . . . . .
H11A H 0.778734 0.156369 0.418312 0.043 Uiso 1 1 calc R U . . .
H11B H 0.808118 0.111662 0.319847 0.043 Uiso 1 1 calc R U . . .
H11C H 0.674959 0.166914 0.307476 0.043 Uiso 1 1 calc R U . . .
C12 C 1.00096(15) 0.22706(10) 0.38611(14) 0.0339(4) Uani 1 1 d . . . . .
H12A H 1.053423 0.273273 0.371010 0.051 Uiso 1 1 calc R U . . .
H12B H 1.041252 0.177036 0.367949 0.051 Uiso 1 1 calc R U . . .
H12C H 1.003140 0.226558 0.459803 0.051 Uiso 1 1 calc R U . . .
C13 C 0.76561(12) 0.36452(8) 0.46696(10) 0.0165(3) Uani 1 1 d . . . . .
H13 H 0.708460 0.414370 0.461456 0.020 Uiso 1 1 calc R U . . .
C14 C 0.69533(13) 0.30167(8) 0.52046(10) 0.0195(3) Uani 1 1 d . . . . .
H14A H 0.608824 0.285135 0.473631 0.029 Uiso 1 1 calc R U . . .
H14B H 0.677187 0.325118 0.583077 0.029 Uiso 1 1 calc R U . . .
H14C H 0.755033 0.254577 0.538873 0.029 Uiso 1 1 calc R U . . .
C15 C 0.90535(14) 0.38660(10) 0.53833(11) 0.0253(3) Uani 1 1 d . . . . .
H15A H 0.965579 0.339384 0.547648 0.038 Uiso 1 1 calc R U . . .
H15B H 0.892798 0.403959 0.605482 0.038 Uiso 1 1 calc R U . . .
H15C H 0.946614 0.430518 0.507275 0.038 Uiso 1 1 calc R U . . .
C16 C 0.87957(12) 0.41255(8) 0.28417(10) 0.0186(3) Uani 1 1 d . . . . .
H16 H 0.970206 0.412255 0.335594 0.022 Uiso 1 1 calc R U . . .
C17 C 0.82184(14) 0.49838(9) 0.28028(12) 0.0246(3) Uani 1 1 d . . . . .
H17A H 0.731072 0.499980 0.232461 0.037 Uiso 1 1 calc R U . . .
H17B H 0.883029 0.535712 0.256554 0.037 Uiso 1 1 calc R U . . .
H17C H 0.814542 0.514290 0.349331 0.037 Uiso 1 1 calc R U . . .
C18 C 0.90455(14) 0.39144(10) 0.17844(11) 0.0260(3) Uani 1 1 d . . . . .
H18A H 0.949662 0.338788 0.182294 0.039 Uiso 1 1 calc R U . . .
H18B H 0.963047 0.432659 0.158760 0.039 Uiso 1 1 calc R U . . .
H18C H 0.816882 0.389402 0.126776 0.039 Uiso 1 1 calc R U . . .
Li1 Li 0.6113(3) 0.2879(2) 0.1202(2) 0.0367(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.6850(10) . ?
Si1 C1 1.9171(13) . ?
Si1 C4 1.9108(13) . ?
Si1 C7 1.9091(13) . ?
Si2 N1 1.6824(10) . ?
Si2 C10 1.9120(14) . ?
Si2 C13 1.9124(13) . ?
Si2 C16 1.9088(13) . ?
N1 Li1 1.872(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.5362(18) . ?
C1 C3 1.5362(17) . ?
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 H4 1.0000 . ?
C4 C5 1.5381(18) . ?
C4 C6 1.5344(18) . ?
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 H7 1.0000 . ?
C7 C8 1.5398(17) . ?
C7 C9 1.5340(18) . ?
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 H10 1.0000 . ?
C10 C11 1.528(2) . ?
C10 C12 1.5334(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5324(18) . ?
C13 C15 1.5399(17) . ?
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 H16 1.0000 . ?
C16 C17 1.5338(19) . ?
C16 C18 1.5357(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 Si1 C1 109.17(6) . . ?
N1 Si1 C4 109.75(5) . . ?
N1 Si1 C7 115.39(5) . . ?
C4 Si1 C1 107.09(5) . . ?
C7 Si1 C1 108.16(6) . . ?
C7 Si1 C4 106.95(6) . . ?
N1 Si2 C10 108.17(6) . . ?
N1 Si2 C13 113.62(5) . . ?
N1 Si2 C16 112.16(6) . . ?
C10 Si2 C13 111.59(6) . . ?
C16 Si2 C10 105.09(6) . . ?
C16 Si2 C13 105.91(6) . . ?
Si1 N1 Li1 104.74(10) . . ?
Si2 N1 Si1 142.73(7) . . ?
Si2 N1 Li1 111.70(10) . . ?
Si1 C1 H1 106.5 . . ?
C2 C1 Si1 112.59(9) . . ?
C2 C1 H1 106.5 . . ?
C3 C1 Si1 114.61(9) . . ?
C3 C1 H1 106.5 . . ?
C3 C1 C2 109.58(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 107.9 . . ?
C5 C4 Si1 113.99(9) . . ?
C5 C4 H4 107.9 . . ?
C6 C4 Si1 110.62(8) . . ?
C6 C4 H4 107.9 . . ?
C6 C4 C5 108.41(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 106.2 . . ?
C8 C7 Si1 115.69(9) . . ?
C8 C7 H7 106.2 . . ?
C9 C7 Si1 112.92(9) . . ?
C9 C7 H7 106.2 . . ?
C9 C7 C8 109.02(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 105.0 . . ?
C11 C10 Si2 114.93(9) . . ?
C11 C10 H10 105.0 . . ?
C11 C10 C12 109.58(12) . . ?
C12 C10 Si2 116.02(10) . . ?
C12 C10 H10 105.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 105.8 . . ?
C14 C13 Si2 112.93(9) . . ?
C14 C13 H13 105.8 . . ?
C14 C13 C15 109.28(11) . . ?
C15 C13 Si2 116.35(9) . . ?
C15 C13 H13 105.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 107.6 . . ?
C17 C16 Si2 112.24(9) . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C18 109.07(12) . . ?
C18 C16 Si2 112.36(9) . . ?
C18 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 Li1 C14 151.25(16) . 4_565 ?

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
Si1 N1 Li1 C14 -150.8(3) . . . 4_565 ?
Si2 N1 Li1 C14 37.2(4) . . . 4_565 ?
C1 Si1 N1 Si2 117.49(12) . . . . ?
C1 Si1 N1 Li1 -50.26(13) . . . . ?
C4 Si1 N1 Si2 -125.42(11) . . . . ?
C4 Si1 N1 Li1 66.83(13) . . . . ?
C7 Si1 N1 Si2 -4.53(14) . . . . ?
C7 Si1 N1 Li1 -172.28(12) . . . . ?
C10 Si2 N1 Si1 145.96(11) . . . . ?
C10 Si2 N1 Li1 -46.80(14) . . . . ?
C13 Si2 N1 Si1 21.47(14) . . . . ?
C13 Si2 N1 Li1 -171.29(13) . . . . ?
C16 Si2 N1 Si1 -98.60(12) . . . . ?
C16 Si2 N1 Li1 68.64(13) . . . . ?

_olex2_date_sample_data_collection 2023-07-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.734
####################################################################### 
# 
# 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_hasj211029b
_database_code_depnum_ccdc_archive 'CCDC 2321298'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 I O6 Sr, C24 H54 N Si2, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H118 I N O8 Si2 Sr'
_chemical_formula_weight         1204.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H118INO8Si2Sr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.1783(2)
_cell_length_b                   12.98186(13)
_cell_length_c                   25.3950(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.4553(12)
_cell_angle_gamma                90
_cell_volume                     6379.80(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15537
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      72.5720
_cell_measurement_theta_min      3.8280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 -1 0.1094
10 0 -14 0.1876
0 1 0 0.1639
0 -1 0 0.1353
-6 -4 15 0.1772
-6 0 16 0.1808
4 -7 -10 0.1695
6 0 -16 0.2080
8 -6 4 0.1156
11 -4 -8 0.1666
8 -3 8 0.1189
-9 3 -7 0.1310
13 -1 -8 0.1517
8 2 9 0.1251
12 3 -5 0.1429
-9 -2 -8 0.1245
1 1 1 0.1550
8 6 0 0.1479
-6 7 -3 0.1290
-4 7 -7 0.1502
-9 6 4 0.1340
-12 3 4 0.0984
-12 -2 8 0.1250
-2 0 -1 0.1004
-9 -4 -5 0.1068
10 4 2 0.1135
-1 1 2 0.1485

_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.234
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0015 0.9967 -0.9907 0.1428 -0.1619 -0.0497
10.0291 -0.2529 -13.7623 -0.2872 0.3374 -0.8965
-0.0003 0.9986 0.0007 -0.0354 -0.1101 -0.0262
0.0003 -0.9986 -0.0007 0.0354 0.1101 0.0262
-5.6361 -3.5258 14.6629 0.0708 0.1968 0.9779
-6.0416 0.3765 16.1907 -0.0866 -0.2486 0.9647
3.5955 -6.5114 -10.3506 0.2974 0.8432 -0.4478
6.0346 -0.4711 -16.1828 0.0902 0.2588 -0.9617
7.5458 -5.9427 3.7898 -0.4626 0.8513 0.2476
11.0567 -3.9718 -7.9959 -0.4142 0.7605 -0.5001
8.2415 -3.2497 7.7099 -0.7340 0.5630 0.3799
-9.0104 3.1845 -6.5611 0.7560 -0.5798 -0.3038
12.7294 -1.1809 -7.5538 -0.6499 0.4971 -0.5749
7.9943 1.5347 9.3422 -0.9376 0.0244 0.3468
12.2291 2.9657 -5.4005 -0.8289 0.0205 -0.5590
-9.0644 -1.8325 -7.6524 0.9727 -0.0251 -0.2305
1.0007 0.9994 0.9961 -0.1405 -0.0855 0.0127
8.3871 6.2317 0.2647 -0.8439 -0.4592 -0.2774
-6.0502 7.0162 -2.5983 0.2770 -0.9320 -0.2337
-3.5801 6.7736 -7.0320 0.2459 -0.8263 -0.5067
-8.5100 6.3903 3.6348 0.2808 -0.9463 0.1600
-12.4402 2.6311 4.4575 0.6758 -0.6411 0.3636
-12.4331 -1.7219 8.2312 0.7096 -0.1707 0.6836
-2.0011 -0.0019 -0.9914 0.1782 -0.0518 -0.0234
-9.3897 -3.8622 -4.9599 0.9828 0.1828 -0.0255
10.2712 4.1279 2.3559 -0.9739 -0.1813 -0.1369
-0.9986 0.9965 2.0035 -0.0260 -0.1424 0.0982

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23607
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.724
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -19.00   1.00    1.00    --  -41.44 -38.00   0.00   97
  2  ω     19.00  70.00   1.00    1.00    --   41.44 -99.00  30.00   51
  3  ω     27.00  89.00   1.00    1.00    --   41.44-125.00-180.00   62
  4  ω     43.00 128.00   1.00    4.00    --  104.37 -30.00-150.00   85
  5  ω     97.00 178.00   1.00    4.00    --  104.37 125.00 -60.00   81
  6  ω     76.00 158.00   1.00    4.00    --  104.37  30.00 120.00   82
  7  ω     49.00 132.00   1.00    4.00    --  104.37 -77.00-150.00   83
  8  ω     56.00 133.00   1.00    4.00    --  104.37 -30.00 120.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0732471000
_diffrn_orient_matrix_UB_12      -0.0354842000
_diffrn_orient_matrix_UB_13      -0.0318559000
_diffrn_orient_matrix_UB_21      0.0272728000
_diffrn_orient_matrix_UB_22      -0.1102866000
_diffrn_orient_matrix_UB_23      -0.0026119000
_diffrn_orient_matrix_UB_31      -0.0152621000
_diffrn_orient_matrix_UB_32      -0.0262922000
_diffrn_orient_matrix_UB_33      0.0545020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11652
_reflns_number_total             12282
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12282
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+1.1536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C49 \\sim O7A-C49 \\sim O7A-C52A \\sim O7-C52 \\sim O6-C24A \\sim O6-C24
\\sim O8-C56A \\sim O8-C56 ~
 O8-C53
 with sigma of 0.02
 C23A-C24A \\sim C23-C24 \\sim C56A-C55A \\sim C55-C56 \\sim C53-C54A \\sim
C53-C54 \\sim C10A-C9A ~
 C10-C9 \\sim C51-C52A \\sim C51-C52
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6 \\sim C22 \\sim C23 \\sim C24 \\sim C23A \\sim C24A: within 4A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 4A
C49 \\sim C51 \\sim O7 \\sim C52 \\sim O7A \\sim C52A: within 4A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 O3, C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H22c)=Sof(H22d)=Sof(C23A)=Sof(H23c)=Sof(H23d)=Sof(C24A)=Sof(H24c)=
 Sof(H24d)=1-FVAR(1)
 Sof(H22a)=Sof(H22b)=Sof(C23)=Sof(H23a)=Sof(H23b)=Sof(C24)=Sof(H24a)=Sof(H24b)=
 FVAR(1)
 Sof(H53c)=Sof(H53d)=Sof(C54A)=Sof(H54c)=Sof(H54d)=Sof(C55A)=Sof(H55c)=
 Sof(H55d)=Sof(C56A)=Sof(H56c)=Sof(H56d)=1-FVAR(2)
 Sof(H53a)=Sof(H53b)=Sof(C54)=Sof(H54a)=Sof(H54b)=Sof(C55)=Sof(H55a)=Sof(H55b)=
 Sof(C56)=Sof(H56a)=Sof(H56b)=FVAR(2)
 Sof(H11c)=Sof(H11d)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10c)=
 Sof(H10d)=1-FVAR(3)
 Sof(H11a)=Sof(H11b)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(C10)=Sof(H10a)=Sof(H10b)=
 FVAR(3)
 Sof(H49c)=Sof(H49d)=Sof(H51c)=Sof(H51d)=Sof(O7A)=Sof(C52A)=Sof(H52c)=
 Sof(H52d)=1-FVAR(4)
 Sof(H49a)=Sof(H49b)=Sof(H51a)=Sof(H51b)=Sof(O7)=Sof(C52)=Sof(H52a)=Sof(H52b)=
 FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), C8(H8a,H8b), C11(H11a,H11b), C11(H11c,H11d), C12(H12a,H12b),
 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), C22(H22c,H22d), C9(H9a,H9b), C10(H10a,H10b), C23(H23a,H23b), C24(H24a,
 H24b), C9A(H9Aa,H9Ab), C10A(H10c,H10d), C23A(H23c,H23d), C24A(H24c,H24d),
 C53(H53c,H53d), C53(H53a,H53b), C54(H54a,H54b), C55(H55a,H55b), C56(H56a,H56b),
  C54A(H54c,H54d), C55A(H55c,H55d), C56A(H56c,H56d), C49(H49a,H49b), C49(H49c,
 H49d), C50(H50a,H50b), C51(H51a,H51b), C51(H51c,H51d), C52(H52a,H52b),
 C52A(H52c,H52d)
6.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C30(H30a,H30b,
 H30c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C35(H35a,
 H35b,H35c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c),
 C40(H40a,H40b,H40c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C44(H44a,H44b,
 H44c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I1 I 0.23103(2) 0.71171(2) 0.19725(2) 0.02246(4) Uani 1 1 d . . . . .
Sr1 Sr 0.39713(2) 0.68721(2) 0.23112(2) 0.01504(5) Uani 1 1 d . . . . .
O1 O 0.39349(7) 0.66925(11) 0.12757(5) 0.0233(3) Uani 1 1 d . . . . .
O2 O 0.39551(7) 0.49602(10) 0.20572(5) 0.0231(3) Uani 1 1 d . . . . .
O3 O 0.38984(7) 0.58824(11) 0.31681(5) 0.0238(3) Uani 1 1 d . . . . .
O4 O 0.41313(7) 0.81611(10) 0.31214(5) 0.0211(3) Uani 1 1 d . . . . .
O5 O 0.40773(7) 0.86913(10) 0.19522(6) 0.0230(3) Uani 1 1 d . . . . .
O6 O 0.52892(7) 0.66779(12) 0.26071(6) 0.0289(3) Uani 1 1 d D U . . .
C1 C 0.33339(11) 0.70221(16) 0.08452(8) 0.0264(4) Uani 1 1 d . . . . .
H1A H 0.323788 0.776008 0.088913 0.032 Uiso 1 1 calc R U . . .
H1B H 0.292298 0.661590 0.085668 0.032 Uiso 1 1 calc R U . . .
C2 C 0.35033(11) 0.68444(16) 0.03067(8) 0.0257(4) Uani 1 1 d . . . . .
H2A H 0.372581 0.745738 0.019862 0.031 Uiso 1 1 calc R U . . .
H2B H 0.308368 0.666927 0.000804 0.031 Uiso 1 1 calc R U . . .
C3 C 0.40013(10) 0.59372(16) 0.04438(8) 0.0246(4) Uani 1 1 d . . . . .
H3A H 0.375067 0.527541 0.042006 0.030 Uiso 1 1 calc R U . . .
H3B H 0.430356 0.591321 0.019763 0.030 Uiso 1 1 calc R U . . .
C4 C 0.44110(9) 0.61764(16) 0.10302(8) 0.0235(4) Uani 1 1 d . . . . .
H4A H 0.458690 0.553425 0.123182 0.028 Uiso 1 1 calc R U . . .
H4B H 0.480822 0.662865 0.103663 0.028 Uiso 1 1 calc R U . . .
C5 C 0.34339(10) 0.45161(16) 0.15978(8) 0.0263(4) Uani 1 1 d . . . . .
H5A H 0.359222 0.451590 0.126277 0.032 Uiso 1 1 calc R U . . .
H5B H 0.299615 0.490811 0.152298 0.032 Uiso 1 1 calc R U . . .
C6 C 0.33371(11) 0.34300(16) 0.17733(9) 0.0282(4) Uani 1 1 d . . . . .
H6A H 0.316515 0.297039 0.145249 0.034 Uiso 1 1 calc R U . . .
H6B H 0.301396 0.340643 0.200261 0.034 Uiso 1 1 calc R U . . .
C7 C 0.40668(12) 0.31429(16) 0.21033(10) 0.0334(5) Uani 1 1 d . . . . .
H7A H 0.406242 0.259303 0.237234 0.040 Uiso 1 1 calc R U . . .
H7B H 0.434349 0.290971 0.186006 0.040 Uiso 1 1 calc R U . . .
C8 C 0.43471(11) 0.41383(15) 0.23889(9) 0.0277(4) Uani 1 1 d . . . . .
H8A H 0.428929 0.415461 0.276318 0.033 Uiso 1 1 calc R U . . .
H8B H 0.484458 0.420974 0.241777 0.033 Uiso 1 1 calc R U . . .
C11 C 0.40754(13) 0.54868(19) 0.41068(9) 0.0359(5) Uani 1 1 d . . . . .
H11A H 0.440536 0.513732 0.441948 0.043 Uiso 0.838(11) 1 calc R U P A 1
H11B H 0.384933 0.605977 0.424702 0.043 Uiso 0.838(11) 1 calc R U P A 1
H11C H 0.408622 0.601648 0.438959 0.043 Uiso 0.162(11) 1 calc R U P A 2
H11D H 0.429153 0.484641 0.428845 0.043 Uiso 0.162(11) 1 calc R U P A 2
C12 C 0.44298(10) 0.58641(16) 0.36904(8) 0.0260(4) Uani 1 1 d . . . . .
H12A H 0.462384 0.656167 0.378823 0.031 Uiso 1 1 calc R U . . .
H12B H 0.480883 0.539207 0.367418 0.031 Uiso 1 1 calc R U . . .
C13 C 0.36138(10) 0.82319(15) 0.34116(8) 0.0244(4) Uani 1 1 d . . . . .
H13A H 0.379155 0.796149 0.379003 0.029 Uiso 1 1 calc R U . . .
H13B H 0.319283 0.784390 0.321823 0.029 Uiso 1 1 calc R U . . .
C14 C 0.34646(10) 0.93744(16) 0.34164(9) 0.0267(4) Uani 1 1 d . . . . .
H14A H 0.325969 0.955339 0.371553 0.032 Uiso 1 1 calc R U . . .
H14B H 0.314947 0.960221 0.306129 0.032 Uiso 1 1 calc R U . . .
C15 C 0.41840(10) 0.98488(16) 0.35148(9) 0.0298(4) Uani 1 1 d . . . . .
H15A H 0.415863 1.051485 0.332015 0.036 Uiso 1 1 calc R U . . .
H15B H 0.440467 0.996048 0.391146 0.036 Uiso 1 1 calc R U . . .
C16 C 0.45832(9) 0.90506(15) 0.32824(8) 0.0220(4) Uani 1 1 d . . . . .
H16A H 0.470636 0.933523 0.296085 0.026 Uiso 1 1 calc R U . . .
H16B H 0.501366 0.885213 0.356389 0.026 Uiso 1 1 calc R U . . .
C17 C 0.35266(11) 0.94348(16) 0.18211(9) 0.0288(4) Uani 1 1 d . . . . .
H17A H 0.322201 0.934447 0.206238 0.035 Uiso 1 1 calc R U . . .
H17B H 0.324567 0.936012 0.143433 0.035 Uiso 1 1 calc R U . . .
C18 C 0.38739(12) 1.04781(16) 0.19136(10) 0.0347(5) Uani 1 1 d . . . . .
H18A H 0.389888 1.074278 0.228431 0.042 Uiso 1 1 calc R U . . .
H18B H 0.361882 1.098059 0.163658 0.042 Uiso 1 1 calc R U . . .
C19 C 0.45948(12) 1.02912(18) 0.18555(10) 0.0357(5) Uani 1 1 d . . . . .
H19A H 0.495288 1.050745 0.219161 0.043 Uiso 1 1 calc R U . . .
H19B H 0.466285 1.067570 0.153811 0.043 Uiso 1 1 calc R U . . .
C20 C 0.46280(11) 0.91275(17) 0.17664(9) 0.0311(4) Uani 1 1 d . . . . .
H20A H 0.456095 0.897099 0.137325 0.037 Uiso 1 1 calc R U . . .
H20B H 0.508034 0.884811 0.198112 0.037 Uiso 1 1 calc R U . . .
C21 C 0.56748(10) 0.62107(17) 0.22681(8) 0.0264(4) Uani 1 1 d . . . . .
H21A H 0.566121 0.665373 0.194794 0.032 Uiso 1 1 calc R U . . .
H21B H 0.547882 0.552882 0.213353 0.032 Uiso 1 1 calc R U . . .
C22 C 0.64095(11) 0.6099(2) 0.26316(9) 0.0363(5) Uani 1 1 d . U . . .
H22A H 0.647796 0.542822 0.282529 0.044 Uiso 0.693(14) 1 calc R U P B 1
H22B H 0.674645 0.616259 0.241587 0.044 Uiso 0.693(14) 1 calc R U P B 1
H22C H 0.674224 0.639554 0.245216 0.044 Uiso 0.307(14) 1 calc R U P B 2
H22D H 0.652628 0.536508 0.271647 0.044 Uiso 0.307(14) 1 calc R U P B 2
C9 C 0.3302(4) 0.5308(5) 0.3225(2) 0.0292(12) Uani 0.838(11) 1 d D . P A 1
H9A H 0.314110 0.481162 0.291963 0.035 Uiso 0.838(11) 1 calc R U P A 1
H9B H 0.291786 0.578078 0.322627 0.035 Uiso 0.838(11) 1 calc R U P A 1
C10 C 0.35530(18) 0.4745(3) 0.37724(11) 0.0315(9) Uani 0.838(11) 1 d D . P A 1
H10A H 0.317071 0.462732 0.393844 0.038 Uiso 0.838(11) 1 calc R U P A 1
H10B H 0.376823 0.407575 0.373037 0.038 Uiso 0.838(11) 1 calc R U P A 1
C23 C 0.6476(2) 0.6981(5) 0.3029(3) 0.0303(11) Uani 0.693(14) 1 d D U P B 1
H23A H 0.653508 0.764840 0.285905 0.036 Uiso 0.693(14) 1 calc R U P B 1
H23B H 0.686398 0.687589 0.336527 0.036 Uiso 0.693(14) 1 calc R U P B 1
C24 C 0.5774(2) 0.6908(6) 0.3147(2) 0.0363(13) Uani 0.693(14) 1 d D U P B 1
H24A H 0.577397 0.635076 0.341338 0.044 Uiso 0.693(14) 1 calc R U P B 1
H24B H 0.565481 0.756649 0.329478 0.044 Uiso 0.693(14) 1 calc R U P B 1
C9A C 0.336(2) 0.508(3) 0.3158(10) 0.028(6) Uani 0.162(11) 1 d D . P A 2
H9AA H 0.353521 0.437387 0.312236 0.034 Uiso 0.162(11) 1 calc R U P A 2
H9AB H 0.293032 0.520244 0.286324 0.034 Uiso 0.162(11) 1 calc R U P A 2
C10A C 0.3282(9) 0.5277(18) 0.3722(7) 0.041(5) Uani 0.162(11) 1 d D . P A 2
H10C H 0.307823 0.467222 0.385610 0.050 Uiso 0.162(11) 1 calc R U P A 2
H10D H 0.298541 0.588498 0.371958 0.050 Uiso 0.162(11) 1 calc R U P A 2
C23A C 0.6419(7) 0.6703(13) 0.3158(6) 0.041(3) Uani 0.307(14) 1 d D U P B 2
H23C H 0.642624 0.622737 0.346393 0.050 Uiso 0.307(14) 1 calc R U P B 2
H23D H 0.682775 0.716021 0.326886 0.050 Uiso 0.307(14) 1 calc R U P B 2
C24A C 0.5760(4) 0.7323(8) 0.3000(5) 0.025(2) Uani 0.307(14) 1 d D U P B 2
H24C H 0.558940 0.745382 0.332351 0.031 Uiso 0.307(14) 1 calc R U P B 2
H24D H 0.582907 0.799036 0.283475 0.031 Uiso 0.307(14) 1 calc R U P B 2
Si1 Si 0.68007(2) 0.20476(4) 0.41054(2) 0.01675(10) Uani 1 1 d . . . . .
Si2 Si 0.82097(2) 0.34746(4) 0.44436(2) 0.01630(9) Uani 1 1 d . . . . .
N1 N 0.75045(8) 0.27633(12) 0.42663(6) 0.0183(3) Uani 1 1 d . . . . .
C25 C 0.67839(9) 0.10942(15) 0.34984(8) 0.0225(4) Uani 1 1 d . . . . .
C26 C 0.66326(11) 0.16806(17) 0.29500(8) 0.0290(4) Uani 1 1 d . . . . .
H26A H 0.694541 0.227151 0.299134 0.043 Uiso 1 1 calc R U . . .
H26B H 0.615316 0.192356 0.284470 0.043 Uiso 1 1 calc R U . . .
H26C H 0.670295 0.121980 0.266486 0.043 Uiso 1 1 calc R U . . .
C27 C 0.62599(11) 0.02044(17) 0.34092(9) 0.0301(4) Uani 1 1 d . . . . .
H27A H 0.638005 -0.025164 0.372986 0.045 Uiso 1 1 calc R U . . .
H27B H 0.627093 -0.018606 0.308153 0.045 Uiso 1 1 calc R U . . .
H27C H 0.579516 0.048419 0.335952 0.045 Uiso 1 1 calc R U . . .
C28 C 0.75051(10) 0.06172(16) 0.35821(8) 0.0251(4) Uani 1 1 d . . . . .
H28A H 0.784725 0.116754 0.361712 0.038 Uiso 1 1 calc R U . . .
H28B H 0.750279 0.018303 0.326586 0.038 Uiso 1 1 calc R U . . .
H28C H 0.762409 0.019732 0.391648 0.038 Uiso 1 1 calc R U . . .
C29 C 0.67264(9) 0.12058(15) 0.47327(8) 0.0227(4) Uani 1 1 d . . . . .
C30 C 0.60136(10) 0.07292(17) 0.46864(9) 0.0302(4) Uani 1 1 d . . . . .
H30A H 0.567040 0.127911 0.464783 0.045 Uiso 1 1 calc R U . . .
H30B H 0.603612 0.032722 0.501768 0.045 Uiso 1 1 calc R U . . .
H30C H 0.588048 0.027777 0.436425 0.045 Uiso 1 1 calc R U . . .
C31 C 0.72484(10) 0.03136(17) 0.48383(9) 0.0280(4) Uani 1 1 d . . . . .
H31A H 0.711706 -0.017700 0.453302 0.042 Uiso 1 1 calc R U . . .
H31B H 0.725009 -0.003570 0.518073 0.042 Uiso 1 1 calc R U . . .
H31C H 0.771092 0.058485 0.486831 0.042 Uiso 1 1 calc R U . . .
C32 C 0.69315(11) 0.18594(17) 0.52593(8) 0.0278(4) Uani 1 1 d . . . . .
H32A H 0.737812 0.219079 0.529347 0.042 Uiso 1 1 calc R U . . .
H32B H 0.696795 0.141553 0.557846 0.042 Uiso 1 1 calc R U . . .
H32C H 0.657927 0.238815 0.524160 0.042 Uiso 1 1 calc R U . . .
C33 C 0.59619(9) 0.29118(15) 0.38772(8) 0.0228(4) Uani 1 1 d . . . . .
C34 C 0.60846(9) 0.37879(15) 0.35068(8) 0.0250(4) Uani 1 1 d . . . . .
H34A H 0.650004 0.417289 0.370018 0.037 Uiso 1 1 calc R U . . .
H34B H 0.568533 0.425224 0.341658 0.037 Uiso 1 1 calc R U . . .
H34C H 0.614655 0.349608 0.316801 0.037 Uiso 1 1 calc R U . . .
C35 C 0.52887(10) 0.23571(18) 0.35686(10) 0.0313(4) Uani 1 1 d . . . . .
H35A H 0.533418 0.208415 0.322074 0.047 Uiso 1 1 calc R U . . .
H35B H 0.490284 0.284531 0.349470 0.047 Uiso 1 1 calc R U . . .
H35C H 0.520110 0.178920 0.379419 0.047 Uiso 1 1 calc R U . . .
C36 C 0.58289(10) 0.34518(17) 0.43751(9) 0.0289(4) Uani 1 1 d . . . . .
H36A H 0.570938 0.293724 0.461550 0.043 Uiso 1 1 calc R U . . .
H36B H 0.544636 0.394033 0.424970 0.043 Uiso 1 1 calc R U . . .
H36C H 0.624615 0.382253 0.457819 0.043 Uiso 1 1 calc R U . . .
C37 C 0.84355(9) 0.40420(15) 0.37929(8) 0.0212(4) Uani 1 1 d . . . . .
C38 C 0.89627(10) 0.49260(16) 0.38942(9) 0.0275(4) Uani 1 1 d . . . . .
H38A H 0.877881 0.552090 0.404471 0.041 Uiso 1 1 calc R U . . .
H38B H 0.905000 0.511960 0.354687 0.041 Uiso 1 1 calc R U . . .
H38C H 0.939555 0.470146 0.415577 0.041 Uiso 1 1 calc R U . . .
C39 C 0.77721(10) 0.44291(16) 0.33751(8) 0.0256(4) Uani 1 1 d . . . . .
H39A H 0.743219 0.387004 0.328553 0.038 Uiso 1 1 calc R U . . .
H39B H 0.787949 0.465588 0.304044 0.038 Uiso 1 1 calc R U . . .
H39C H 0.758185 0.500790 0.353317 0.038 Uiso 1 1 calc R U . . .
C40 C 0.87107(10) 0.31835(16) 0.34923(8) 0.0250(4) Uani 1 1 d . . . . .
H40A H 0.916943 0.296756 0.371622 0.037 Uiso 1 1 calc R U . . .
H40B H 0.874301 0.344283 0.313805 0.037 Uiso 1 1 calc R U . . .
H40C H 0.839478 0.259382 0.343160 0.037 Uiso 1 1 calc R U . . .
C41 C 0.90135(9) 0.26673(15) 0.48684(8) 0.0209(4) Uani 1 1 d . . . . .
C42 C 0.90050(9) 0.16045(15) 0.46015(8) 0.0231(4) Uani 1 1 d . . . . .
H42A H 0.856078 0.126749 0.456952 0.035 Uiso 1 1 calc R U . . .
H42B H 0.937979 0.118121 0.482914 0.035 Uiso 1 1 calc R U . . .
H42C H 0.906914 0.168650 0.423542 0.035 Uiso 1 1 calc R U . . .
C43 C 0.89702(10) 0.24486(17) 0.54522(8) 0.0275(4) Uani 1 1 d . . . . .
H43A H 0.903385 0.309217 0.566228 0.041 Uiso 1 1 calc R U . . .
H43B H 0.933269 0.195836 0.563298 0.041 Uiso 1 1 calc R U . . .
H43C H 0.851663 0.215562 0.543379 0.041 Uiso 1 1 calc R U . . .
C44 C 0.97290(9) 0.31474(16) 0.49200(9) 0.0266(4) Uani 1 1 d . . . . .
H44A H 0.980185 0.319718 0.455537 0.040 Uiso 1 1 calc R U . . .
H44B H 1.008938 0.271280 0.515656 0.040 Uiso 1 1 calc R U . . .
H44C H 0.975013 0.383704 0.508093 0.040 Uiso 1 1 calc R U . . .
C45 C 0.81122(9) 0.46580(15) 0.49021(8) 0.0238(4) Uani 1 1 d . . . . .
C46 C 0.77366(11) 0.43201(18) 0.53225(9) 0.0299(4) Uani 1 1 d . . . . .
H46A H 0.730260 0.397662 0.513160 0.045 Uiso 1 1 calc R U . . .
H46B H 0.763739 0.492604 0.551757 0.045 Uiso 1 1 calc R U . . .
H46C H 0.803063 0.384227 0.558637 0.045 Uiso 1 1 calc R U . . .
C47 C 0.87920(10) 0.51751(16) 0.52223(9) 0.0292(4) Uani 1 1 d . . . . .
H47A H 0.907879 0.467719 0.547759 0.044 Uiso 1 1 calc R U . . .
H47B H 0.869079 0.576322 0.542878 0.044 Uiso 1 1 calc R U . . .
H47C H 0.904002 0.541447 0.496469 0.044 Uiso 1 1 calc R U . . .
C48 C 0.76548(10) 0.55058(16) 0.45593(9) 0.0289(4) Uani 1 1 d . . . . .
H48A H 0.788838 0.580610 0.430575 0.043 Uiso 1 1 calc R U . . .
H48B H 0.757221 0.604358 0.480410 0.043 Uiso 1 1 calc R U . . .
H48C H 0.721252 0.520801 0.434958 0.043 Uiso 1 1 calc R U . . .
O8 O 0.56517(9) 0.77826(16) 0.43508(7) 0.0425(4) Uani 1 1 d D . . . .
C53 C 0.53255(12) 0.8010(2) 0.47682(9) 0.0346(5) Uani 1 1 d D . . . .
H53C H 0.493453 0.753458 0.474462 0.041 Uiso 0.449(16) 1 calc R U P C 2
H53D H 0.515018 0.872633 0.473211 0.041 Uiso 0.449(16) 1 calc R U P C 2
H53A H 0.487139 0.766102 0.468609 0.041 Uiso 0.551(16) 1 calc R U P C 1
H53B H 0.525011 0.876144 0.478427 0.041 Uiso 0.551(16) 1 calc R U P C 1
C54 C 0.5795(6) 0.7631(13) 0.5316(5) 0.053(4) Uani 0.551(16) 1 d D . P C 1
H54A H 0.582388 0.813894 0.561276 0.063 Uiso 0.551(16) 1 calc R U P C 1
H54B H 0.563597 0.696168 0.542275 0.063 Uiso 0.551(16) 1 calc R U P C 1
C55 C 0.6481(3) 0.7525(8) 0.5185(2) 0.0343(15) Uani 0.551(16) 1 d D . P C 1
H55A H 0.677922 0.700247 0.542251 0.041 Uiso 0.551(16) 1 calc R U P C 1
H55B H 0.672992 0.819022 0.522723 0.041 Uiso 0.551(16) 1 calc R U P C 1
C56 C 0.6255(6) 0.7180(11) 0.4589(5) 0.052(3) Uani 0.551(16) 1 d D . P C 1
H56A H 0.661953 0.732080 0.440709 0.063 Uiso 0.551(16) 1 calc R U P C 1
H56B H 0.614572 0.643535 0.456043 0.063 Uiso 0.551(16) 1 calc R U P C 1
C54A C 0.5882(8) 0.7867(14) 0.5305(4) 0.037(3) Uani 0.449(16) 1 d D . P C 2
H54C H 0.568424 0.761099 0.559568 0.045 Uiso 0.449(16) 1 calc R U P C 2
H54D H 0.613023 0.852055 0.542868 0.045 Uiso 0.449(16) 1 calc R U P C 2
C55A C 0.6362(5) 0.7065(9) 0.5165(3) 0.0353(18) Uani 0.449(16) 1 d D . P C 2
H55C H 0.683214 0.708445 0.542450 0.042 Uiso 0.449(16) 1 calc R U P C 2
H55D H 0.617233 0.635823 0.514837 0.042 Uiso 0.449(16) 1 calc R U P C 2
C56A C 0.6347(6) 0.7470(11) 0.4604(5) 0.035(3) Uani 0.449(16) 1 d D . P C 2
H56C H 0.666625 0.806110 0.463750 0.042 Uiso 0.449(16) 1 calc R U P C 2
H56D H 0.648715 0.692489 0.438437 0.042 Uiso 0.449(16) 1 calc R U P C 2
C49 C 0.58159(12) 0.41749(19) 0.10773(9) 0.0380(5) Uani 1 1 d D U . . .
H49A H 0.605835 0.484022 0.117824 0.046 Uiso 0.74(2) 1 calc R U P D 1
H49B H 0.549817 0.423447 0.070172 0.046 Uiso 0.74(2) 1 calc R U P D 1
H49C H 0.604170 0.485166 0.107644 0.046 Uiso 0.26(2) 1 calc R U P D 2
H49D H 0.542933 0.411636 0.073665 0.046 Uiso 0.26(2) 1 calc R U P D 2
C50 C 0.63311(12) 0.3316(2) 0.11027(9) 0.0363(5) Uani 1 1 d . . . . .
H50A H 0.675745 0.357768 0.102948 0.044 Uiso 1 1 calc R U . . .
H50B H 0.613118 0.276314 0.083689 0.044 Uiso 1 1 calc R U . . .
C51 C 0.64726(15) 0.2940(2) 0.16884(11) 0.0438(6) Uani 1 1 d D U . . .
H51A H 0.680133 0.339451 0.195045 0.053 Uiso 0.74(2) 1 calc R U P D 1
H51B H 0.664803 0.222414 0.173107 0.053 Uiso 0.74(2) 1 calc R U P D 1
H51C H 0.650707 0.217965 0.170092 0.053 Uiso 0.26(2) 1 calc R U P D 2
H51D H 0.691356 0.323028 0.191851 0.053 Uiso 0.26(2) 1 calc R U P D 2
O7 O 0.5437(3) 0.3913(5) 0.1462(2) 0.0299(10) Uani 0.74(2) 1 d D U P D 1
C52 C 0.5742(3) 0.3015(6) 0.1753(4) 0.0398(15) Uani 0.74(2) 1 d D U P D 1
H52A H 0.546935 0.239538 0.159860 0.048 Uiso 0.74(2) 1 calc R U P D 1
H52B H 0.576064 0.307194 0.214604 0.048 Uiso 0.74(2) 1 calc R U P D 1
O7A O 0.5567(12) 0.4094(17) 0.1536(7) 0.047(4) Uani 0.26(2) 1 d D U P D 2
C52A C 0.5892(11) 0.3285(19) 0.1895(8) 0.049(4) Uani 0.26(2) 1 d D U P D 2
H52C H 0.556450 0.271238 0.188421 0.058 Uiso 0.26(2) 1 calc R U P D 2
H52D H 0.606495 0.353749 0.227710 0.058 Uiso 0.26(2) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Sr1 3.23124(18) . ?
Sr1 O1 2.6201(13) . ?
Sr1 O2 2.5623(13) . ?
Sr1 O3 2.5669(13) . ?
Sr1 O4 2.6003(13) . ?
Sr1 O5 2.5622(13) . ?
Sr1 O6 2.5628(13) . ?
O1 C1 1.448(2) . ?
O1 C4 1.449(2) . ?
O2 C5 1.451(2) . ?
O2 C8 1.448(2) . ?
O3 C12 1.450(2) . ?
O3 C9 1.457(8) . ?
O3 C9A 1.50(4) . ?
O4 C13 1.442(2) . ?
O4 C16 1.456(2) . ?
O5 C17 1.438(2) . ?
O5 C20 1.440(2) . ?
O6 C21 1.447(2) . ?
O6 C24 1.473(4) . ?
O6 C24A 1.437(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.516(3) . ?
C11 C10 1.501(4) . ?
C11 C10A 1.644(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.512(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.532(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.508(7) . ?
C22 C23A 1.545(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.512(14) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.508(12) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
Si1 N1 1.6487(16) . ?
Si1 C25 1.970(2) . ?
Si1 C29 1.9723(19) . ?
Si1 C33 1.9758(19) . ?
Si2 N1 1.6484(16) . ?
Si2 C37 1.9767(19) . ?
Si2 C41 1.9752(19) . ?
Si2 C45 1.971(2) . ?
C25 C26 1.540(3) . ?
C25 C27 1.539(3) . ?
C25 C28 1.540(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.539(3) . ?
C29 C31 1.537(3) . ?
C29 C32 1.538(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.540(3) . ?
C33 C35 1.541(3) . ?
C33 C36 1.534(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.536(3) . ?
C37 C39 1.538(3) . ?
C37 C40 1.541(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.535(3) . ?
C41 C43 1.536(3) . ?
C41 C44 1.544(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.538(3) . ?
C45 C47 1.537(3) . ?
C45 C48 1.538(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O8 C53 1.428(3) . ?
O8 C56 1.429(9) . ?
O8 C56A 1.427(11) . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.527(9) . ?
C53 C54A 1.513(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.518(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.520(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.531(19) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.511(11) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.513(4) . ?
C49 O7 1.442(4) . ?
C49 O7A 1.396(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.514(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.533(5) . ?
C51 C52A 1.481(12) . ?
O7 C52 1.424(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O7A C52A 1.424(13) . ?
C52A H52C 0.9900 . ?
C52A H52D 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 Sr1 I1 90.55(3) . . ?
O2 Sr1 I1 95.16(3) . . ?
O2 Sr1 O1 70.51(4) . . ?
O2 Sr1 O3 74.27(4) . . ?
O2 Sr1 O4 144.34(4) . . ?
O2 Sr1 O6 85.22(5) . . ?
O3 Sr1 I1 88.32(3) . . ?
O3 Sr1 O1 144.51(4) . . ?
O3 Sr1 O4 71.06(4) . . ?
O4 Sr1 I1 91.96(3) . . ?
O4 Sr1 O1 144.42(4) . . ?
O5 Sr1 I1 89.97(3) . . ?
O5 Sr1 O1 72.93(4) . . ?
O5 Sr1 O2 143.10(4) . . ?
O5 Sr1 O3 142.52(4) . . ?
O5 Sr1 O4 71.59(4) . . ?
O5 Sr1 O6 90.61(5) . . ?
O6 Sr1 I1 178.46(3) . . ?
O6 Sr1 O1 90.99(4) . . ?
O6 Sr1 O3 90.35(5) . . ?
O6 Sr1 O4 86.87(4) . . ?
C1 O1 Sr1 120.71(11) . . ?
C1 O1 C4 109.10(14) . . ?
C4 O1 Sr1 129.75(11) . . ?
C5 O2 Sr1 122.83(11) . . ?
C8 O2 Sr1 126.97(11) . . ?
C8 O2 C5 109.10(14) . . ?
C12 O3 Sr1 125.34(11) . . ?
C12 O3 C9 108.5(3) . . ?
C12 O3 C9A 110.3(12) . . ?
C9 O3 Sr1 126.0(3) . . ?
C9A O3 Sr1 123.3(10) . . ?
C13 O4 Sr1 120.01(11) . . ?
C13 O4 C16 107.01(14) . . ?
C16 O4 Sr1 131.29(10) . . ?
C17 O5 Sr1 124.34(11) . . ?
C17 O5 C20 106.11(15) . . ?
C20 O5 Sr1 128.96(12) . . ?
C21 O6 Sr1 123.71(11) . . ?
C21 O6 C24 108.2(2) . . ?
C24 O6 Sr1 127.87(18) . . ?
C24A O6 Sr1 125.0(4) . . ?
C24A O6 C21 107.3(4) . . ?
O1 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
O1 C1 C2 106.32(16) . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
C1 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
C1 C2 C3 102.35(16) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C4 C3 C2 101.94(15) . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
O1 C4 C3 105.89(15) . . ?
O1 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
O2 C5 H5A 110.7 . . ?
O2 C5 H5B 110.7 . . ?
O2 C5 C6 105.01(15) . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C5 C6 H6A 111.4 . . ?
C5 C6 H6B 111.4 . . ?
C5 C6 C7 101.88(17) . . ?
H6A C6 H6B 109.3 . . ?
C7 C6 H6A 111.4 . . ?
C7 C6 H6B 111.4 . . ?
C6 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C8 C7 C6 103.14(17) . . ?
C8 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
O2 C8 C7 106.40(16) . . ?
O2 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
H11A C11 H11B 109.2 . . ?
H11C C11 H11D 109.2 . . ?
C12 C11 H11A 111.4 . . ?
C12 C11 H11B 111.4 . . ?
C12 C11 H11C 111.3 . . ?
C12 C11 H11D 111.3 . . ?
C12 C11 C10A 102.2(5) . . ?
C10 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C10 C11 C12 101.96(18) . . ?
C10A C11 H11C 111.3 . . ?
C10A C11 H11D 111.3 . . ?
O3 C12 C11 105.70(16) . . ?
O3 C12 H12A 110.6 . . ?
O3 C12 H12B 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
O4 C13 H13A 111.0 . . ?
O4 C13 H13B 111.0 . . ?
O4 C13 C14 103.95(15) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
C13 C14 C15 102.36(16) . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 H14A 111.3 . . ?
C15 C14 H14B 111.3 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 C14 104.07(16) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
O4 C16 C15 106.81(14) . . ?
O4 C16 H16A 110.4 . . ?
O4 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
O5 C17 H17A 110.6 . . ?
O5 C17 H17B 110.6 . . ?
O5 C17 C18 105.74(17) . . ?
H17A C17 H17B 108.7 . . ?
C18 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C17 C18 C19 104.82(17) . . ?
H18A C18 H18B 108.9 . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
C18 C19 C20 104.73(17) . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
O5 C20 C19 105.63(17) . . ?
O5 C20 H20A 110.6 . . ?
O5 C20 H20B 110.6 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
O6 C21 H21A 110.5 . . ?
O6 C21 H21B 110.5 . . ?
O6 C21 C22 106.03(16) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C21 C22 H22C 110.9 . . ?
C21 C22 H22D 110.9 . . ?
C21 C22 C23A 104.4(5) . . ?
H22A C22 H22B 109.1 . . ?
H22C C22 H22D 108.9 . . ?
C23 C22 C21 102.8(3) . . ?
C23 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
C23A C22 H22C 110.9 . . ?
C23A C22 H22D 110.9 . . ?
O3 C9 H9A 110.7 . . ?
O3 C9 H9B 110.7 . . ?
O3 C9 C10 105.4(5) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C11 C10 C9 101.9(4) . . ?
C11 C10 H10A 111.4 . . ?
C11 C10 H10B 111.4 . . ?
C9 C10 H10A 111.4 . . ?
C9 C10 H10B 111.4 . . ?
H10A C10 H10B 109.3 . . ?
C22 C23 H23A 111.8 . . ?
C22 C23 H23B 111.8 . . ?
C22 C23 C24 99.9(4) . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23A 111.8 . . ?
C24 C23 H23B 111.8 . . ?
O6 C24 C23 103.8(4) . . ?
O6 C24 H24A 111.0 . . ?
O6 C24 H24B 111.0 . . ?
C23 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
O3 C9A H9AA 112.2 . . ?
O3 C9A H9AB 112.2 . . ?
O3 C9A C10A 97.8(19) . . ?
H9AA C9A H9AB 109.8 . . ?
C10A C9A H9AA 112.2 . . ?
C10A C9A H9AB 112.2 . . ?
C11 C10A H10C 111.0 . . ?
C11 C10A H10D 111.0 . . ?
C9A C10A C11 104.0(18) . . ?
C9A C10A H10C 111.0 . . ?
C9A C10A H10D 111.0 . . ?
H10C C10A H10D 109.0 . . ?
C22 C23A H23C 110.9 . . ?
C22 C23A H23D 110.9 . . ?
H23C C23A H23D 108.9 . . ?
C24A C23A C22 104.4(9) . . ?
C24A C23A H23C 110.9 . . ?
C24A C23A H23D 110.9 . . ?
O6 C24A C23A 103.4(9) . . ?
O6 C24A H24C 111.1 . . ?
O6 C24A H24D 111.1 . . ?
C23A C24A H24C 111.1 . . ?
C23A C24A H24D 111.1 . . ?
H24C C24A H24D 109.0 . . ?
N1 Si1 C25 111.76(8) . . ?
N1 Si1 C29 111.67(8) . . ?
N1 Si1 C33 111.03(8) . . ?
C25 Si1 C29 107.19(8) . . ?
C25 Si1 C33 107.69(8) . . ?
C29 Si1 C33 107.26(8) . . ?
N1 Si2 C37 111.46(8) . . ?
N1 Si2 C41 111.33(8) . . ?
N1 Si2 C45 112.03(8) . . ?
C41 Si2 C37 107.83(8) . . ?
C45 Si2 C37 106.77(9) . . ?
C45 Si2 C41 107.15(8) . . ?
Si2 N1 Si1 178.57(11) . . ?
C26 C25 Si1 110.62(14) . . ?
C27 C25 Si1 116.46(14) . . ?
C27 C25 C26 106.62(16) . . ?
C27 C25 C28 107.55(16) . . ?
C28 C25 Si1 109.79(12) . . ?
C28 C25 C26 105.14(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Si1 116.37(13) . . ?
C31 C29 Si1 110.68(13) . . ?
C31 C29 C30 106.85(16) . . ?
C31 C29 C32 105.17(16) . . ?
C32 C29 Si1 109.47(13) . . ?
C32 C29 C30 107.68(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Si1 109.02(12) . . ?
C34 C33 C35 107.79(16) . . ?
C35 C33 Si1 116.25(14) . . ?
C36 C33 Si1 110.67(13) . . ?
C36 C33 C34 105.18(16) . . ?
C36 C33 C35 107.33(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Si2 116.80(14) . . ?
C38 C37 C39 107.31(16) . . ?
C38 C37 C40 107.08(15) . . ?
C39 C37 Si2 109.68(12) . . ?
C39 C37 C40 105.08(16) . . ?
C40 C37 Si2 110.20(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Si2 109.33(12) . . ?
C42 C41 C43 105.27(16) . . ?
C42 C41 C44 107.07(15) . . ?
C43 C41 Si2 111.28(12) . . ?
C43 C41 C44 107.46(16) . . ?
C44 C41 Si2 115.83(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Si2 109.82(14) . . ?
C46 C45 C48 105.21(16) . . ?
C47 C45 Si2 115.44(13) . . ?
C47 C45 C46 107.38(16) . . ?
C47 C45 C48 106.83(17) . . ?
C48 C45 Si2 111.58(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 O8 C56 108.4(5) . . ?
C56A O8 C53 109.0(6) . . ?
O8 C53 H53C 110.7 . . ?
O8 C53 H53D 110.7 . . ?
O8 C53 H53A 110.1 . . ?
O8 C53 H53B 110.1 . . ?
O8 C53 C54 108.2(6) . . ?
O8 C53 C54A 105.3(6) . . ?
H53C C53 H53D 108.8 . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
C54A C53 H53C 110.7 . . ?
C54A C53 H53D 110.7 . . ?
C53 C54 H54A 111.5 . . ?
C53 C54 H54B 111.5 . . ?
H54A C54 H54B 109.3 . . ?
C55 C54 C53 101.4(9) . . ?
C55 C54 H54A 111.5 . . ?
C55 C54 H54B 111.5 . . ?
C54 C55 H55A 111.3 . . ?
C54 C55 H55B 111.3 . . ?
C54 C55 C56 102.2(9) . . ?
H55A C55 H55B 109.2 . . ?
C56 C55 H55A 111.3 . . ?
C56 C55 H55B 111.3 . . ?
O8 C56 C55 103.9(7) . . ?
O8 C56 H56A 111.0 . . ?
O8 C56 H56B 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C53 C54A H54C 111.1 . . ?
C53 C54A H54D 111.1 . . ?
C53 C54A C55A 103.3(9) . . ?
H54C C54A H54D 109.1 . . ?
C55A C54A H54C 111.1 . . ?
C55A C54A H54D 111.1 . . ?
C54A C55A H55C 112.2 . . ?
C54A C55A H55D 112.2 . . ?
H55C C55A H55D 109.8 . . ?
C56A C55A C54A 97.9(10) . . ?
C56A C55A H55C 112.2 . . ?
C56A C55A H55D 112.2 . . ?
O8 C56A C55A 106.2(8) . . ?
O8 C56A H56C 110.5 . . ?
O8 C56A H56D 110.5 . . ?
C55A C56A H56C 110.5 . . ?
C55A C56A H56D 110.5 . . ?
H56C C56A H56D 108.7 . . ?
H49A C49 H49B 108.6 . . ?
H49C C49 H49D 108.4 . . ?
C50 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
C50 C49 H49C 110.0 . . ?
C50 C49 H49D 110.0 . . ?
O7 C49 H49A 110.4 . . ?
O7 C49 H49B 110.4 . . ?
O7 C49 C50 106.7(3) . . ?
O7A C49 H49C 110.0 . . ?
O7A C49 H49D 110.0 . . ?
O7A C49 C50 108.3(7) . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C49 C50 C51 102.44(19) . . ?
H50A C50 H50B 109.2 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C50 C51 H51A 111.9 . . ?
C50 C51 H51B 111.9 . . ?
C50 C51 H51C 110.2 . . ?
C50 C51 H51D 110.2 . . ?
C50 C51 C52 99.6(3) . . ?
H51A C51 H51B 109.6 . . ?
H51C C51 H51D 108.5 . . ?
C52 C51 H51A 111.9 . . ?
C52 C51 H51B 111.9 . . ?
C52A C51 C50 107.6(7) . . ?
C52A C51 H51C 110.2 . . ?
C52A C51 H51D 110.2 . . ?
C52 O7 C49 108.1(4) . . ?
C51 C52 H52A 110.4 . . ?
C51 C52 H52B 110.4 . . ?
O7 C52 C51 106.4(3) . . ?
O7 C52 H52A 110.4 . . ?
O7 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C49 O7A C52A 112.3(13) . . ?
C51 C52A H52C 110.7 . . ?
C51 C52A H52D 110.7 . . ?
O7A C52A C51 105.3(12) . . ?
O7A C52A H52C 110.7 . . ?
O7A C52A H52D 110.7 . . ?
H52C C52A H52D 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
Sr1 O1 C1 C2 177.87(11) . . . . ?
Sr1 O1 C4 C3 157.09(12) . . . . ?
Sr1 O2 C5 C6 -147.47(13) . . . . ?
Sr1 O2 C8 C7 170.42(13) . . . . ?
Sr1 O3 C12 C11 162.32(13) . . . . ?
Sr1 O3 C9 C10 172.2(2) . . . . ?
Sr1 O3 C9A C10A -146.7(14) . . . . ?
Sr1 O4 C13 C14 -129.60(13) . . . . ?
Sr1 O4 C16 C15 145.04(13) . . . . ?
Sr1 O5 C17 C18 151.56(13) . . . . ?
Sr1 O5 C20 C19 -154.45(13) . . . . ?
Sr1 O6 C21 C22 -171.06(14) . . . . ?
Sr1 O6 C24 C23 -162.4(3) . . . . ?
Sr1 O6 C24A C23A 162.6(9) . . . . ?
O1 C1 C2 C3 29.2(2) . . . . ?
O2 C5 C6 C7 -35.7(2) . . . . ?
O3 C9 C10 C11 32.6(5) . . . . ?
O3 C9A C10A C11 -40(2) . . . . ?
O4 C13 C14 C15 -39.3(2) . . . . ?
O5 C17 C18 C19 23.9(2) . . . . ?
O6 C21 C22 C23 -29.3(3) . . . . ?
O6 C21 C22 C23A -9.2(8) . . . . ?
C1 O1 C4 C3 -15.2(2) . . . . ?
C1 C2 C3 C4 -37.26(19) . . . . ?
C2 C3 C4 O1 32.83(19) . . . . ?
C4 O1 C1 C2 -9.0(2) . . . . ?
C5 O2 C8 C7 2.3(2) . . . . ?
C5 C6 C7 C8 36.4(2) . . . . ?
C6 C7 C8 O2 -24.5(2) . . . . ?
C8 O2 C5 C6 21.3(2) . . . . ?
C12 O3 C9 C10 -11.8(5) . . . . ?
C12 O3 C9A C10A 45(2) . . . . ?
C12 C11 C10 C9 -40.0(4) . . . . ?
C12 C11 C10A C9A 25(2) . . . . ?
C13 O4 C16 C15 -19.7(2) . . . . ?
C13 C14 C15 C16 26.7(2) . . . . ?
C14 C15 C16 O4 -5.4(2) . . . . ?
C16 O4 C13 C14 37.19(19) . . . . ?
C17 O5 C20 C19 34.1(2) . . . . ?
C17 C18 C19 C20 -3.3(2) . . . . ?
C18 C19 C20 O5 -18.3(2) . . . . ?
C20 O5 C17 C18 -36.5(2) . . . . ?
C21 O6 C24 C23 23.3(7) . . . . ?
C21 O6 C24A C23A -39.4(13) . . . . ?
C21 C22 C23 C24 42.1(6) . . . . ?
C21 C22 C23A C24A -13.8(15) . . . . ?
C22 C23 C24 O6 -40.4(7) . . . . ?
C22 C23A C24A O6 32.0(16) . . . . ?
C9 O3 C12 C11 -13.7(3) . . . . ?
C10 C11 C12 O3 33.9(3) . . . . ?
C24 O6 C21 C22 3.5(4) . . . . ?
C9A O3 C12 C11 -29.3(12) . . . . ?
C10A C11 C12 O3 1.6(9) . . . . ?
C24A O6 C21 C22 30.6(6) . . . . ?
O8 C53 C54 C55 18.3(12) . . . . ?
O8 C53 C54A C55A -28.0(12) . . . . ?
C53 O8 C56 C55 -29.1(12) . . . . ?
C53 O8 C56A C55A 24.2(12) . . . . ?
C53 C54 C55 C56 -34.6(15) . . . . ?
C53 C54A C55A C56A 40.2(15) . . . . ?
C54 C55 C56 O8 40.0(16) . . . . ?
C56 O8 C53 C54 6.7(9) . . . . ?
C54A C55A C56A O8 -39.6(15) . . . . ?
C56A O8 C53 C54A 2.8(9) . . . . ?
C49 C50 C51 C52 39.0(4) . . . . ?
C49 C50 C51 C52A 19.9(13) . . . . ?
C49 O7 C52 C51 19.9(6) . . . . ?
C49 O7A C52A C51 9.7(17) . . . . ?
C50 C49 O7 C52 5.9(4) . . . . ?
C50 C49 O7A C52A 3.1(15) . . . . ?
C50 C51 C52 O7 -37.1(6) . . . . ?
C50 C51 C52A O7A -18.7(15) . . . . ?
O7 C49 C50 C51 -29.3(4) . . . . ?
O7A C49 C50 C51 -14.1(12) . . . . ?

_olex2_date_sample_data_collection 2021-10-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_hasj231120b_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2321299'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C24 H54 N Si2), C37 H58.489 Mg N2 O2'
_chemical_formula_sum            'C61 H112.49 Mg N3 O2 Si2'
_chemical_formula_weight         1000.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C61H112.5MgN3O2Si2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   16.7968(4)
_cell_length_b                   16.8461(3)
_cell_length_c                   23.1147(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.935(2)
_cell_angle_gamma                90
_cell_volume                     6256.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19170
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      72.4270
_cell_measurement_theta_min      3.8950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2222
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1788
-2 -9 8 0.1750
4 -2 -15 0.1795
-4 1 15 0.2093
-4 -3 14 0.1782
2 -9 -9 0.2260
-2 -1 1 0.1218
10 1 0 0.0297
0 1 -1 0.2209
-1 2 -2 0.1936
-1 0 1 0.1482
-1 1 0 0.1623
1 0 -1 0.1276
1 -1 0 0.1623
-10 0 -1 0.0682
2 0 1 0.0666
8 -2 7 0.0838
11 -3 -4 0.1031
-1 0 -2 0.1486
-4 -10 -2 0.2095
-2 2 1 0.1736
-1 2 0 0.1759
-9 2 12 0.1749

_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.104
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0011 1.0002 -0.0003 -0.0090 -0.0551 0.0725
-2.4849 -9.0621 8.3427 0.0068 0.0613 -0.9981
4.0075 -2.4289 -14.5654 0.1185 0.9006 0.4182
-4.0930 1.4349 14.8079 -0.1131 -0.8585 -0.5002
-4.0178 -3.3120 14.2281 -0.0752 -0.5659 -0.8210
2.3390 -8.7447 -8.9785 0.1248 0.9553 -0.2681
-1.9979 -1.0000 1.0024 -0.1621 0.0132 -0.1252
10.3233 0.7990 0.3607 0.9850 -0.1289 0.1148
-0.0021 1.0000 -0.9998 -0.0287 -0.0007 0.1113
-1.0042 2.0001 -1.9982 -0.1527 0.0048 0.2157
-0.9990 0.0002 1.0008 -0.0757 -0.0481 -0.0458
-1.0011 1.0002 0.0011 -0.1044 -0.0488 0.0655
0.9990 -0.0002 -1.0008 0.0757 0.0481 0.0458
1.0011 -1.0002 -0.0011 0.1044 0.0488 -0.0655
-10.2306 -0.3493 -0.8416 -0.9896 0.1297 -0.0628
2.0010 0.0001 0.9968 0.2105 -0.0669 -0.0250
7.7543 -1.8054 6.7000 0.8872 -0.3139 -0.3382
10.5250 -2.8161 -3.6046 0.9586 0.2846 0.0085
-1.0020 -0.0002 -1.9976 -0.1348 0.1150 0.0708
-3.5103 -10.0752 -1.7180 -0.2792 0.6707 -0.6872
-2.0012 2.0006 1.0016 -0.1891 -0.1520 0.0922
-1.0022 2.0004 0.0008 -0.1134 -0.1039 0.1380
-8.8709 1.7228 11.5871 -0.6347 -0.6690 -0.3869

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16924
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.626
_diffrn_reflns_theta_min         3.802
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  30.00   1.00    5.00    --  -41.15  57.00-180.00   91
  2  ω    -61.00 -14.00   1.00    5.00    --  -41.15 -57.00-150.00   47
  3  ω   -114.00 -13.00   1.00    5.00    --  -41.15 -19.00   0.00  101
  4  ω     97.00 173.00   1.00   20.00    --  104.66 125.00  60.00   76
  5  ω    115.00 164.00   1.00   20.00    --  104.66 125.00  30.00   49
  6  ω    144.00 178.00   1.00   20.00    --  104.66  77.00-150.00   34
  7  ω     95.00 164.00   1.00   20.00    --  104.66  45.00-120.00   69
  8  ω    111.00 172.00   1.00   20.00    --  104.66  77.00-180.00   61
  9  ω    133.00 160.00   1.00   20.00    --  104.66 125.00 -30.00   27
 10  ω     76.00 178.00   1.00   20.00    --  104.66  30.00 150.00  102
 11  ω     81.00 127.00   1.00   20.00    --  104.66 -45.00  90.00   46
 12  ω    -87.00 -11.00   1.00    5.00    --  -41.15 125.00 -60.00   76
 13  ω   -108.00 -81.00   1.00    5.00    --  -41.15 -38.00  30.00   27
 14  ω    -42.00 -17.00   1.00    5.00    --  -41.15 -38.00  30.00   25
 15  ω     58.00 109.00   1.00    5.00    --   41.15  38.00 -60.00   51
 16  ω    116.00 163.00   1.00   20.00    --  104.66 125.00 120.00   47
 17  ω     53.00 123.00   1.00   20.00    --  104.66 -61.00  60.00   70
 18  ω     62.00 113.00   1.00   20.00    --  104.66-125.00  90.00   51
 19  ω     82.00 113.00   1.00   20.00    --  104.66-125.00   0.00   31
 20  ω     44.00  78.00   1.00   20.00    --  104.66-125.00   0.00   34
 21  ω    124.00 154.00   1.00   20.00    --  104.66 125.00   0.00   30
 22  ω     87.00 113.00   1.00   20.00    --  104.66-125.00-180.00   26
 23  ω     81.00 107.00   1.00   20.00    --  104.66 -97.00 -33.76   26
 24  ω     80.00 124.00   1.00   20.00    --  104.66  45.00  60.00   44
 25  ω     67.00 108.00   1.00   20.00    --  104.66-105.00-137.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0954166000
_diffrn_orient_matrix_UB_12      -0.0088696000
_diffrn_orient_matrix_UB_13      0.0195950000
_diffrn_orient_matrix_UB_21      -0.0063234000
_diffrn_orient_matrix_UB_22      -0.0550928000
_diffrn_orient_matrix_UB_23      -0.0543833000
_diffrn_orient_matrix_UB_31      0.0068703000
_diffrn_orient_matrix_UB_32      0.0724425000
_diffrn_orient_matrix_UB_33      -0.0389022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14220
_reflns_number_total             16924
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         16924
_refine_ls_number_restraints     924
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.201
_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)+(0.0588P)²+5.0916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1646
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.561(1)
 0.439(1)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C37-C36 = C35-C34
 1.52 with sigma of 0.01
 C26A-C24A \\sim C26-C24 \\sim C25-C24 \\sim C25A-C24A \\sim C13A-C12A \\sim
C13-C12 \\sim C14A-C12A ~
 C14-C12 \\sim C29-C27 \\sim C27A-C29A \\sim C27A-C28A \\sim C28-C27
 with sigma of 0.02
 C24A-C19 \\sim C24-C19 \\sim C12-C7 \\sim C12A-C7 \\sim C27A-C23 \\sim C27-C23
 with sigma of 0.02
 C26A-C25A \\sim C26-C25 \\sim C28A-C29A \\sim C28-C29
 with sigma of 0.02
 C26A-C19 \\sim C19-C25A \\sim C26-C19 \\sim C19-C25 \\sim C28-C23 \\sim
C23-C28A \\sim C29A-C23 \\sim C23-
 C29
 with sigma of 0.02
 Si1A-C46A \\sim Si1-C42 \\sim Si1A-C42A \\sim Si1-C38 \\sim Si1A-C38A \\sim
Si1-C46
 with sigma of 0.02
 C36A-C34A \\sim C33-C30
 with sigma of 0.02
 C36A-C35A \\sim C37A-C34A \\sim C31A-C33 \\sim C33-C31
 with sigma of 0.02
 O2-C34 \\sim O2-C36
 with sigma of 0.02
 O1-C30 \\sim O1-C33 \\sim O2-C34A \\sim O2-C36A
 with sigma of 0.02
 C32-C31 \\sim C32-C31A \\sim C35A-C37A
 with sigma of 0.02
 C30-C32 \\sim C31A-C33 \\sim C33-C31 \\sim C34A-C37A \\sim C36A-C35A
 with sigma of 0.02
 Si2A-N3A \\sim Si2-N3 \\sim Si1-N3 \\sim Si1A-N3A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C19 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C34A \\sim C35A \\sim C36A \\sim C37A:
within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C7 \\sim C12 \\sim C13 \\sim C14 \\sim C12A \\sim C13A \\sim C14A: within 4A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C27 \\sim C28 \\sim C29 \\sim C27A \\sim C28A \\sim C29A: within 4A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 4A
C30 \\sim C32 \\sim C33 \\sim C31 \\sim C31A: within 3A with sigma of 0.03 and
sigma for terminal atoms of 0.06 within 3A
Si1A \\sim Si2A \\sim N3A \\sim Si1 \\sim Si2 \\sim N3: within 3A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 3A
5. Rigid body (RIGU) restrains
 C19, C24, C25, C26, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O2, C34, C35, C36, C37, C34A, C35A, C36A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, C32, C33, C31, C31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si1A, Si2A, N3A, Si1, Si2, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Si1A)=Sof(Si2A)=Sof(N3A)=Sof(C38A)=Sof(C39A)=Sof(H39a)=Sof(H39b)=
 Sof(H39c)=Sof(C40A)=Sof(H40a)=Sof(H40b)=Sof(H40c)=Sof(C41A)=Sof(H41a)=
 Sof(H41b)=Sof(H41c)=Sof(C42A)=Sof(C43A)=Sof(H43a)=Sof(H43b)=Sof(H43c)=
 Sof(C44A)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(C45A)=Sof(H45a)=Sof(H45b)=
 Sof(H45c)=Sof(C46A)=Sof(C47A)=Sof(H47a)=Sof(H47b)=Sof(H47c)=Sof(C48A)=
 Sof(H48a)=Sof(H48b)=Sof(H48c)=Sof(C49A)=Sof(H49a)=Sof(H49b)=Sof(H49c)=
 Sof(C50A)=Sof(C51A)=Sof(H51a)=Sof(H51b)=Sof(H51c)=Sof(C52A)=Sof(H52a)=
 Sof(H52b)=Sof(H52c)=Sof(C53A)=Sof(H53a)=Sof(H53b)=Sof(H53c)=Sof(C54A)=
 Sof(C55A)=Sof(H55a)=Sof(H55b)=Sof(H55c)=Sof(C56A)=Sof(H56a)=Sof(H56b)=
 Sof(H56c)=Sof(C57A)=Sof(H57a)=Sof(H57b)=Sof(H57c)=Sof(C58A)=Sof(C59A)=
 Sof(H59a)=Sof(H59b)=Sof(H59c)=Sof(C60A)=Sof(H60a)=Sof(H60b)=Sof(H60c)=
 Sof(C61A)=Sof(H61a)=Sof(H61b)=Sof(H61c)=Sof(H30c)=Sof(H30d)=Sof(H32c)=
 Sof(H32d)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13d)=Sof(H13e)=Sof(H13f)=
 Sof(C14A)=Sof(H14d)=Sof(H14e)=Sof(H14f)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25d)=Sof(H25e)=Sof(H25f)=Sof(C26A)=Sof(H26d)=Sof(H26e)=Sof(H26f)=
 Sof(C31A)=Sof(H31c)=Sof(H31d)=1-FVAR(1)
 Sof(Si1)=Sof(Si2)=Sof(N3)=Sof(C38)=Sof(C39)=Sof(H39d)=Sof(H39e)=Sof(H39f)=
 Sof(C40)=Sof(H40d)=Sof(H40e)=Sof(H40f)=Sof(C41)=Sof(H41d)=Sof(H41e)=Sof(H41f)=
 Sof(C42)=Sof(C43)=Sof(H43d)=Sof(H43e)=Sof(H43f)=Sof(C44)=Sof(H44d)=Sof(H44e)=
 Sof(H44f)=Sof(C45)=Sof(H45d)=Sof(H45e)=Sof(H45f)=Sof(C46)=Sof(C47)=Sof(H47d)=
 Sof(H47e)=Sof(H47f)=Sof(C48)=Sof(H48d)=Sof(H48e)=Sof(H48f)=Sof(C49)=Sof(H49d)=
 Sof(H49e)=Sof(H49f)=Sof(C50)=Sof(C51)=Sof(H51d)=Sof(H51e)=Sof(H51f)=Sof(C52)=
 Sof(H52d)=Sof(H52e)=Sof(H52f)=Sof(C53)=Sof(H53d)=Sof(H53e)=Sof(H53f)=Sof(C54)=
 Sof(C55)=Sof(H55d)=Sof(H55e)=Sof(H55f)=Sof(C56)=Sof(H56d)=Sof(H56e)=Sof(H56f)=
 Sof(C57)=Sof(H57d)=Sof(H57e)=Sof(H57f)=Sof(C58)=Sof(C59)=Sof(H59d)=Sof(H59e)=
 Sof(H59f)=Sof(C60)=Sof(H60d)=Sof(H60e)=Sof(H60f)=Sof(C61)=Sof(H61d)=Sof(H61e)=
 Sof(H61f)=Sof(H30a)=Sof(H30b)=Sof(H32a)=Sof(H32b)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13a)=Sof(H13b)=Sof(H13c)=Sof(C14)=Sof(H14a)=Sof(H14b)=Sof(H14c)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(H25a)=Sof(H25b)=Sof(H25c)=Sof(C26)=Sof(H26a)=Sof(H26b)=
 Sof(H26c)=Sof(C31)=Sof(H31a)=Sof(H31b)=FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(C29A)=
 Sof(H29d)=Sof(H29e)=Sof(H29f)=Sof(C34A)=Sof(H34c)=Sof(H34d)=Sof(C35A)=
 Sof(H35d)=Sof(H35e)=Sof(C36A)=Sof(H36c)=Sof(H36d)=Sof(C37A)=Sof(H37d)=
 Sof(H37e)=1-FVAR(2)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C29)=Sof(H29a)=
 Sof(H29b)=Sof(H29c)=Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(C35)=Sof(H35a)=Sof(H35b)=
 Sof(H35c)=Sof(C36)=Sof(H36a)=Sof(H36b)=Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(H37c)=
 FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C24(H24), C27(H27), C12A(H12A), C24A(H24A), C27A(H27A)
7.b Secondary CH2 refined with riding coordinates:
 C30(H30c,H30d), C30(H30a,H30b), C32(H32a,H32b), C32(H32c,H32d), C33(H33a,
 H33b), C31(H31a,H31b), C34(H34a,H34b), C36(H36a,H36b), C31A(H31c,H31d),
 C34A(H34c,H34d), C35A(H35d,H35e), C36A(H36c,H36d), C37A(H37d,H37e)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
7.d Idealised Me refined as rotating group:
 C39A(H39a,H39b,H39c), C40A(H40a,H40b,H40c), C41A(H41a,H41b,H41c), C43A(H43a,
 H43b,H43c), C44A(H44a,H44b,H44c), C45A(H45a,H45b,H45c), C47A(H47a,H47b,H47c),
 C48A(H48a,H48b,H48c), C49A(H49a,H49b,H49c), C51A(H51a,H51b,H51c), C52A(H52a,
 H52b,H52c), C53A(H53a,H53b,H53c), C55A(H55a,H55b,H55c), C56A(H56a,H56b,H56c),
 C57A(H57a,H57b,H57c), C59A(H59a,H59b,H59c), C60A(H60a,H60b,H60c), C61A(H61a,
 H61b,H61c), C39(H39d,H39e,H39f), C40(H40d,H40e,H40f), C41(H41d,H41e,H41f),
 C43(H43d,H43e,H43f), C44(H44d,H44e,H44f), C45(H45d,H45e,H45f), C47(H47d,H47e,
 H47f), C48(H48d,H48e,H48f), C49(H49d,H49e,H49f), C51(H51d,H51e,H51f), C52(H52d,
 H52e,H52f), C53(H53d,H53e,H53f), C55(H55d,H55e,H55f), C56(H56d,H56e,H56f),
 C57(H57d,H57e,H57f), C59(H59d,H59e,H59f), C60(H60d,H60e,H60f), C61(H61d,H61e,
 H61f), C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C16(H16a,H16b,H16c), C17(H17a,H17b,
 H17c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C25(H25a,H25b,H25c), C26(H26a,
 H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C35(H35a,H35b,H35c),
 C37(H37a,H37b,H37c), C13A(H13d,H13e,H13f), C14A(H14d,H14e,H14f), C25A(H25d,
 H25e,H25f), C26A(H26d,H26e,H26f), C28A(H28d,H28e,H28f), C29A(H29d,H29e,H29f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Si1A Si 0.7414(7) 0.7369(6) 0.4304(4) 0.0268(14) Uani 0.436(2) 1 d D U P A 2
Si2A Si 0.7218(5) 0.6580(4) 0.5564(3) 0.0260(10) Uani 0.436(2) 1 d D U P A 2
N3A N 0.729(2) 0.6998(17) 0.4934(9) 0.020(3) Uani 0.436(2) 1 d D U P A 2
C38A C 0.7636(5) 0.8509(4) 0.4386(3) 0.0342(17) Uani 0.436(2) 1 d D . P A 2
C39A C 0.7079(6) 0.8898(5) 0.4730(3) 0.0357(17) Uani 0.436(2) 1 d . . P A 2
H39A H 0.649546 0.886562 0.448526 0.054 Uiso 0.436(2) 1 calc R U P A 2
H39B H 0.723724 0.945639 0.480977 0.054 Uiso 0.436(2) 1 calc R U P A 2
H39C H 0.714947 0.862040 0.511431 0.054 Uiso 0.436(2) 1 calc R U P A 2
C40A C 0.8556(11) 0.8643(11) 0.4768(5) 0.045(3) Uani 0.436(2) 1 d . . P A 2
H40A H 0.864790 0.840228 0.516818 0.067 Uiso 0.436(2) 1 calc R U P A 2
H40B H 0.866889 0.921420 0.481348 0.067 Uiso 0.436(2) 1 calc R U P A 2
H40C H 0.892918 0.839831 0.456357 0.067 Uiso 0.436(2) 1 calc R U P A 2
C41A C 0.7483(6) 0.8969(5) 0.3785(3) 0.044(2) Uani 0.436(2) 1 d . . P A 2
H41A H 0.782594 0.874142 0.354909 0.065 Uiso 0.436(2) 1 calc R U P A 2
H41B H 0.763219 0.952806 0.387212 0.065 Uiso 0.436(2) 1 calc R U P A 2
H41C H 0.689422 0.892992 0.355426 0.065 Uiso 0.436(2) 1 calc R U P A 2
C42A C 0.6389(4) 0.7201(4) 0.3637(3) 0.0251(14) Uani 0.436(2) 1 d D . P A 2
C43A C 0.6061(5) 0.6349(4) 0.3654(3) 0.0338(17) Uani 0.436(2) 1 d . . P A 2
H43A H 0.645742 0.597017 0.357070 0.051 Uiso 0.436(2) 1 calc R U P A 2
H43B H 0.552140 0.629279 0.334668 0.051 Uiso 0.436(2) 1 calc R U P A 2
H43C H 0.599716 0.624172 0.405449 0.051 Uiso 0.436(2) 1 calc R U P A 2
C44A C 0.6442(5) 0.7341(5) 0.2983(3) 0.0379(18) Uani 0.436(2) 1 d . . P A 2
H44A H 0.661804 0.788818 0.294496 0.057 Uiso 0.436(2) 1 calc R U P A 2
H44B H 0.589454 0.724959 0.269293 0.057 Uiso 0.436(2) 1 calc R U P A 2
H44C H 0.684717 0.697258 0.290028 0.057 Uiso 0.436(2) 1 calc R U P A 2
C45A C 0.5699(7) 0.7748(6) 0.3725(5) 0.034(2) Uani 0.436(2) 1 d . . P A 2
H45A H 0.567793 0.770746 0.414353 0.050 Uiso 0.436(2) 1 calc R U P A 2
H45B H 0.516165 0.758660 0.344878 0.050 Uiso 0.436(2) 1 calc R U P A 2
H45C H 0.581727 0.829815 0.363952 0.050 Uiso 0.436(2) 1 calc R U P A 2
C46A C 0.8339(5) 0.6874(5) 0.4069(3) 0.0332(16) Uani 0.436(2) 1 d D . P A 2
C47A C 0.8634(5) 0.7312(6) 0.3586(4) 0.050(2) Uani 0.436(2) 1 d . . P A 2
H47A H 0.815598 0.741952 0.323377 0.074 Uiso 0.436(2) 1 calc R U P A 2
H47B H 0.903796 0.698234 0.346418 0.074 Uiso 0.436(2) 1 calc R U P A 2
H47C H 0.889643 0.781470 0.375307 0.074 Uiso 0.436(2) 1 calc R U P A 2
C48A C 0.9103(5) 0.6781(6) 0.4630(4) 0.043(2) Uani 0.436(2) 1 d . . P A 2
H48A H 0.930714 0.730709 0.478609 0.065 Uiso 0.436(2) 1 calc R U P A 2
H48B H 0.954373 0.649439 0.451763 0.065 Uiso 0.436(2) 1 calc R U P A 2
H48C H 0.894395 0.648292 0.494333 0.065 Uiso 0.436(2) 1 calc R U P A 2
C49A C 0.8107(6) 0.6037(6) 0.3837(4) 0.045(2) Uani 0.436(2) 1 d . . P A 2
H49A H 0.790279 0.574111 0.413033 0.067 Uiso 0.436(2) 1 calc R U P A 2
H49B H 0.859825 0.576901 0.378236 0.067 Uiso 0.436(2) 1 calc R U P A 2
H49C H 0.767059 0.605923 0.344909 0.067 Uiso 0.436(2) 1 calc R U P A 2
C50A C 0.7318(6) 0.5413(4) 0.5565(3) 0.0317(16) Uani 0.436(2) 1 d . . P A 2
C51A C 0.6822(6) 0.5067(5) 0.4946(3) 0.0386(19) Uani 0.436(2) 1 d . . P A 2
H51A H 0.699257 0.533188 0.462378 0.058 Uiso 0.436(2) 1 calc R U P A 2
H51B H 0.622561 0.515196 0.488320 0.058 Uiso 0.436(2) 1 calc R U P A 2
H51C H 0.693303 0.449616 0.493775 0.058 Uiso 0.436(2) 1 calc R U P A 2
C52A C 0.8211(7) 0.5168(5) 0.5650(4) 0.040(2) Uani 0.436(2) 1 d . . P A 2
H52A H 0.824023 0.459099 0.560878 0.060 Uiso 0.436(2) 1 calc R U P A 2
H52B H 0.855353 0.532903 0.605270 0.060 Uiso 0.436(2) 1 calc R U P A 2
H52C H 0.841777 0.542714 0.534181 0.060 Uiso 0.436(2) 1 calc R U P A 2
C53A C 0.7011(6) 0.4964(5) 0.6051(3) 0.049(2) Uani 0.436(2) 1 d . . P A 2
H53A H 0.716086 0.440186 0.605268 0.074 Uiso 0.436(2) 1 calc R U P A 2
H53B H 0.640499 0.501466 0.595414 0.074 Uiso 0.436(2) 1 calc R U P A 2
H53C H 0.727389 0.519453 0.645000 0.074 Uiso 0.436(2) 1 calc R U P A 2
C54A C 0.8058(7) 0.6974(6) 0.6281(4) 0.0247(19) Uani 0.436(2) 1 d . . P A 2
C55A C 0.8903(5) 0.7004(5) 0.6149(3) 0.0302(16) Uani 0.436(2) 1 d . . P A 2
H55A H 0.905273 0.647009 0.604861 0.045 Uiso 0.436(2) 1 calc R U P A 2
H55B H 0.932884 0.719945 0.650699 0.045 Uiso 0.436(2) 1 calc R U P A 2
H55C H 0.886468 0.736121 0.580764 0.045 Uiso 0.436(2) 1 calc R U P A 2
C56A C 0.8189(5) 0.6508(5) 0.6873(3) 0.0391(19) Uani 0.436(2) 1 d . . P A 2
H56A H 0.765828 0.646385 0.696742 0.059 Uiso 0.436(2) 1 calc R U P A 2
H56B H 0.859362 0.678627 0.720217 0.059 Uiso 0.436(2) 1 calc R U P A 2
H56C H 0.839776 0.597542 0.682667 0.059 Uiso 0.436(2) 1 calc R U P A 2
C57A C 0.7892(6) 0.7855(5) 0.6420(4) 0.0370(18) Uani 0.436(2) 1 d . . P A 2
H57A H 0.776928 0.816675 0.604646 0.055 Uiso 0.436(2) 1 calc R U P A 2
H57B H 0.838582 0.807209 0.671631 0.055 Uiso 0.436(2) 1 calc R U P A 2
H57C H 0.741643 0.787867 0.658422 0.055 Uiso 0.436(2) 1 calc R U P A 2
C58A C 0.6127(5) 0.6842(5) 0.5676(3) 0.0331(16) Uani 0.436(2) 1 d . . P A 2
C59A C 0.6051(5) 0.6716(6) 0.6322(3) 0.042(2) Uani 0.436(2) 1 d . . P A 2
H59A H 0.619287 0.616570 0.644703 0.063 Uiso 0.436(2) 1 calc R U P A 2
H59B H 0.547835 0.682644 0.632293 0.063 Uiso 0.436(2) 1 calc R U P A 2
H59C H 0.643258 0.707628 0.660342 0.063 Uiso 0.436(2) 1 calc R U P A 2
C60A C 0.5907(5) 0.7715(5) 0.5504(3) 0.0347(16) Uani 0.436(2) 1 d . . P A 2
H60A H 0.628144 0.806268 0.580125 0.052 Uiso 0.436(2) 1 calc R U P A 2
H60B H 0.533061 0.781693 0.549817 0.052 Uiso 0.436(2) 1 calc R U P A 2
H60C H 0.596920 0.781959 0.510204 0.052 Uiso 0.436(2) 1 calc R U P A 2
C61A C 0.5428(5) 0.6338(6) 0.5250(4) 0.042(2) Uani 0.436(2) 1 d . . P A 2
H61A H 0.542999 0.641732 0.483041 0.063 Uiso 0.436(2) 1 calc R U P A 2
H61B H 0.488811 0.650249 0.529328 0.063 Uiso 0.436(2) 1 calc R U P A 2
H61C H 0.552171 0.577602 0.535661 0.063 Uiso 0.436(2) 1 calc R U P A 2
Si1 Si 0.7440(6) 0.7528(4) 0.4336(4) 0.0280(11) Uani 0.564(2) 1 d D U P A 1
Si2 Si 0.7218(4) 0.6398(3) 0.5440(2) 0.0299(9) Uani 0.564(2) 1 d D U P A 1
N3 N 0.7367(19) 0.6926(13) 0.4880(8) 0.024(3) Uani 0.564(2) 1 d D U P A 1
C38 C 0.6619(4) 0.8404(3) 0.4164(2) 0.0335(13) Uani 0.564(2) 1 d D . P A 1
C39 C 0.6544(5) 0.8765(4) 0.4763(3) 0.0421(16) Uani 0.564(2) 1 d . . P A 1
H39D H 0.706576 0.903226 0.497490 0.063 Uiso 0.564(2) 1 calc R U P A 1
H39E H 0.643212 0.834138 0.501909 0.063 Uiso 0.564(2) 1 calc R U P A 1
H39F H 0.608689 0.915001 0.467319 0.063 Uiso 0.564(2) 1 calc R U P A 1
C40 C 0.5747(6) 0.8088(5) 0.3846(4) 0.041(2) Uani 0.564(2) 1 d . . P A 1
H40D H 0.560678 0.766422 0.408912 0.062 Uiso 0.564(2) 1 calc R U P A 1
H40E H 0.573420 0.787859 0.344744 0.062 Uiso 0.564(2) 1 calc R U P A 1
H40F H 0.534182 0.852024 0.379596 0.062 Uiso 0.564(2) 1 calc R U P A 1
C41 C 0.6782(5) 0.9099(4) 0.3775(3) 0.0437(16) Uani 0.564(2) 1 d . . P A 1
H41D H 0.630519 0.946191 0.367797 0.066 Uiso 0.564(2) 1 calc R U P A 1
H41E H 0.685942 0.888936 0.339933 0.066 Uiso 0.564(2) 1 calc R U P A 1
H41F H 0.728399 0.938575 0.400042 0.066 Uiso 0.564(2) 1 calc R U P A 1
C42 C 0.7280(4) 0.6950(3) 0.3570(2) 0.0386(14) Uani 0.564(2) 1 d D . P A 1
C43 C 0.6544(5) 0.6378(4) 0.3480(3) 0.0439(16) Uani 0.564(2) 1 d . . P A 1
H43D H 0.604052 0.668000 0.346789 0.066 Uiso 0.564(2) 1 calc R U P A 1
H43E H 0.666157 0.599984 0.381669 0.066 Uiso 0.564(2) 1 calc R U P A 1
H43F H 0.646003 0.608985 0.309919 0.066 Uiso 0.564(2) 1 calc R U P A 1
C44 C 0.7126(5) 0.7459(4) 0.2991(3) 0.0468(17) Uani 0.564(2) 1 d . . P A 1
H44D H 0.703931 0.710957 0.263871 0.070 Uiso 0.564(2) 1 calc R U P A 1
H44E H 0.760998 0.779922 0.302282 0.070 Uiso 0.564(2) 1 calc R U P A 1
H44F H 0.663127 0.778971 0.294371 0.070 Uiso 0.564(2) 1 calc R U P A 1
C45 C 0.8044(6) 0.6423(5) 0.3606(3) 0.053(2) Uani 0.564(2) 1 d . . P A 1
H45D H 0.821092 0.614637 0.399563 0.079 Uiso 0.564(2) 1 calc R U P A 1
H45E H 0.850419 0.675494 0.356673 0.079 Uiso 0.564(2) 1 calc R U P A 1
H45F H 0.790099 0.603233 0.327733 0.079 Uiso 0.564(2) 1 calc R U P A 1
C46 C 0.8554(4) 0.8030(4) 0.4541(3) 0.0386(14) Uani 0.564(2) 1 d D . P A 1
C47 C 0.8806(5) 0.8410(4) 0.4015(3) 0.0527(18) Uani 0.564(2) 1 d . . P A 1
H47D H 0.937346 0.861841 0.416509 0.079 Uiso 0.564(2) 1 calc R U P A 1
H47E H 0.842198 0.884497 0.384293 0.079 Uiso 0.564(2) 1 calc R U P A 1
H47F H 0.878142 0.801004 0.370308 0.079 Uiso 0.564(2) 1 calc R U P A 1
C48 C 0.9232(4) 0.7416(5) 0.4842(3) 0.0499(17) Uani 0.564(2) 1 d . . P A 1
H48D H 0.923986 0.699295 0.455230 0.075 Uiso 0.564(2) 1 calc R U P A 1
H48E H 0.911074 0.718724 0.519671 0.075 Uiso 0.564(2) 1 calc R U P A 1
H48F H 0.977672 0.767791 0.496737 0.075 Uiso 0.564(2) 1 calc R U P A 1
C49 C 0.8614(9) 0.8690(9) 0.5015(4) 0.049(3) Uani 0.564(2) 1 d . . P A 1
H49D H 0.843837 0.847881 0.535378 0.073 Uiso 0.564(2) 1 calc R U P A 1
H49E H 0.825113 0.913290 0.482922 0.073 Uiso 0.564(2) 1 calc R U P A 1
H49F H 0.919018 0.887682 0.516354 0.073 Uiso 0.564(2) 1 calc R U P A 1
C50 C 0.7811(6) 0.5371(4) 0.5482(3) 0.0351(14) Uani 0.564(2) 1 d . . P A 1
C51 C 0.7356(6) 0.4825(4) 0.4959(3) 0.0489(18) Uani 0.564(2) 1 d . . P A 1
H51D H 0.724309 0.511479 0.457583 0.073 Uiso 0.564(2) 1 calc R U P A 1
H51E H 0.682933 0.464889 0.501864 0.073 Uiso 0.564(2) 1 calc R U P A 1
H51F H 0.770433 0.436169 0.494783 0.073 Uiso 0.564(2) 1 calc R U P A 1
C52 C 0.8667(4) 0.5523(4) 0.5379(3) 0.0406(15) Uani 0.564(2) 1 d . . P A 1
H52D H 0.900435 0.585868 0.570513 0.061 Uiso 0.564(2) 1 calc R U P A 1
H52E H 0.858712 0.579190 0.499004 0.061 Uiso 0.564(2) 1 calc R U P A 1
H52F H 0.895123 0.501609 0.537627 0.061 Uiso 0.564(2) 1 calc R U P A 1
C53 C 0.7961(5) 0.4892(4) 0.6068(3) 0.0452(16) Uani 0.564(2) 1 d . . P A 1
H53D H 0.825428 0.439898 0.603545 0.068 Uiso 0.564(2) 1 calc R U P A 1
H53E H 0.742495 0.476472 0.613544 0.068 Uiso 0.564(2) 1 calc R U P A 1
H53F H 0.829776 0.520580 0.640890 0.068 Uiso 0.564(2) 1 calc R U P A 1
C54 C 0.7659(6) 0.6916(6) 0.6232(4) 0.0361(18) Uani 0.564(2) 1 d . . P A 1
C55 C 0.8620(6) 0.6922(4) 0.6421(3) 0.0400(15) Uani 0.564(2) 1 d . . P A 1
H55D H 0.882975 0.638418 0.653388 0.060 Uiso 0.564(2) 1 calc R U P A 1
H55E H 0.883039 0.727840 0.676771 0.060 Uiso 0.564(2) 1 calc R U P A 1
H55F H 0.881082 0.710893 0.608247 0.060 Uiso 0.564(2) 1 calc R U P A 1
C56 C 0.7386(5) 0.6544(5) 0.6757(2) 0.0504(18) Uani 0.564(2) 1 d . . P A 1
H56D H 0.678249 0.659993 0.667428 0.076 Uiso 0.564(2) 1 calc R U P A 1
H56E H 0.766861 0.681604 0.713585 0.076 Uiso 0.564(2) 1 calc R U P A 1
H56F H 0.753437 0.597941 0.679303 0.076 Uiso 0.564(2) 1 calc R U P A 1
C57 C 0.7406(5) 0.7799(4) 0.6193(3) 0.0461(17) Uani 0.564(2) 1 d . . P A 1
H57D H 0.761860 0.806652 0.589206 0.069 Uiso 0.564(2) 1 calc R U P A 1
H57E H 0.764095 0.805036 0.658886 0.069 Uiso 0.564(2) 1 calc R U P A 1
H57F H 0.679799 0.784124 0.607468 0.069 Uiso 0.564(2) 1 calc R U P A 1
C58 C 0.6043(4) 0.6148(4) 0.5333(3) 0.0441(16) Uani 0.564(2) 1 d . . P A 1
C59 C 0.5880(5) 0.5437(5) 0.5713(3) 0.063(2) Uani 0.564(2) 1 d . . P A 1
H59D H 0.611615 0.555389 0.614409 0.094 Uiso 0.564(2) 1 calc R U P A 1
H59E H 0.614134 0.495805 0.561048 0.094 Uiso 0.564(2) 1 calc R U P A 1
H59F H 0.527887 0.535119 0.562228 0.094 Uiso 0.564(2) 1 calc R U P A 1
C60 C 0.5577(5) 0.6855(6) 0.5470(3) 0.053(2) Uani 0.564(2) 1 d . . P A 1
H60D H 0.566547 0.731286 0.523421 0.079 Uiso 0.564(2) 1 calc R U P A 1
H60E H 0.578244 0.698006 0.590232 0.079 Uiso 0.564(2) 1 calc R U P A 1
H60F H 0.498186 0.673250 0.536265 0.079 Uiso 0.564(2) 1 calc R U P A 1
C61 C 0.5599(4) 0.5940(5) 0.4665(3) 0.0511(18) Uani 0.564(2) 1 d . . P A 1
H61D H 0.500478 0.585713 0.461270 0.077 Uiso 0.564(2) 1 calc R U P A 1
H61E H 0.584107 0.545430 0.455482 0.077 Uiso 0.564(2) 1 calc R U P A 1
H61F H 0.567051 0.637714 0.440499 0.077 Uiso 0.564(2) 1 calc R U P A 1
Mg1 Mg 0.25236(6) 0.70215(6) 0.72228(4) 0.0284(2) Uani 1 1 d . . . . .
O1 O 0.34517(14) 0.64512(13) 0.70172(9) 0.0328(5) Uani 1 1 d D . . . .
O2 O 0.15322(15) 0.64150(14) 0.67558(10) 0.0395(5) Uani 1 1 d D . . . .
N1 N 0.27619(16) 0.70448(16) 0.81274(10) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.26122(16) 0.81962(15) 0.70935(10) 0.0292(5) Uani 1 1 d . . . . .
C1 C 0.3543(2) 0.7628(2) 0.90993(13) 0.0444(9) Uani 1 1 d . . . . .
H1A H 0.311146 0.784330 0.926355 0.067 Uiso 1 1 calc R U . . .
H1B H 0.404664 0.795326 0.923723 0.067 Uiso 1 1 calc R U . . .
H1C H 0.366988 0.708117 0.923985 0.067 Uiso 1 1 calc R U . . .
C2 C 0.3237(2) 0.7639(2) 0.84206(13) 0.0342(7) Uani 1 1 d . . . . .
C3 C 0.3462(2) 0.8306(2) 0.81380(13) 0.0417(9) Uani 1 1 d . . . . .
H3 H 0.391303 0.860389 0.838570 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3127(2) 0.8605(2) 0.75461(13) 0.0376(8) Uani 1 1 d . . . . .
C5 C 0.3377(3) 0.9440(3) 0.74432(17) 0.0663(14) Uani 1 1 d . . . . .
H5A H 0.391407 0.943121 0.735614 0.100 Uiso 1 1 calc R U . . .
H5B H 0.342532 0.975896 0.780662 0.100 Uiso 1 1 calc R U . . .
H5C H 0.295429 0.967427 0.710003 0.100 Uiso 1 1 calc R U . . .
C6 C 0.2444(2) 0.64571(19) 0.84531(12) 0.0300(7) Uani 1 1 d . . . . .
C7 C 0.2857(3) 0.5728(2) 0.86215(15) 0.0452(9) Uani 1 1 d D U . . .
C8 C 0.2456(3) 0.5142(2) 0.88672(16) 0.0590(13) Uani 1 1 d . . . . .
H8 H 0.272191 0.464316 0.897737 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1696(3) 0.5269(2) 0.89517(16) 0.0549(12) Uani 1 1 d . . . . .
H9 H 0.143225 0.485983 0.911137 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1316(2) 0.5988(2) 0.88053(14) 0.0468(10) Uani 1 1 d . . . . .
H10 H 0.079435 0.607584 0.887682 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1668(2) 0.6596(2) 0.85552(13) 0.0337(7) Uani 1 1 d . . . . .
C15 C 0.1212(2) 0.7381(2) 0.84143(16) 0.0461(9) Uani 1 1 d . . . . .
H15 H 0.154189 0.774391 0.822999 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1119(3) 0.7772(3) 0.89906(19) 0.0606(11) Uani 1 1 d . . . . .
H16A H 0.077886 0.743225 0.916858 0.091 Uiso 1 1 calc R U . . .
H16B H 0.084945 0.829004 0.889008 0.091 Uiso 1 1 calc R U . . .
H16C H 0.167043 0.784260 0.928132 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0355(3) 0.7264(4) 0.7962(2) 0.0786(16) Uani 1 1 d . . . . .
H17A H 0.041884 0.706015 0.758119 0.118 Uiso 1 1 calc R U . . .
H17B H 0.006078 0.777317 0.788925 0.118 Uiso 1 1 calc R U . . .
H17C H 0.003601 0.688354 0.812621 0.118 Uiso 1 1 calc R U . . .
C18 C 0.2181(2) 0.85904(19) 0.65302(13) 0.0339(7) Uani 1 1 d . . . . .
C19 C 0.1416(2) 0.8951(2) 0.64734(15) 0.0431(8) Uani 1 1 d D U . . .
C20 C 0.0963(3) 0.9243(2) 0.59082(17) 0.0552(11) Uani 1 1 d . . . . .
H20 H 0.043625 0.948368 0.586047 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1271(3) 0.9185(2) 0.54184(16) 0.0648(14) Uani 1 1 d . . . . .
H21 H 0.095487 0.938359 0.503564 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2026(4) 0.8845(2) 0.54822(16) 0.0631(14) Uani 1 1 d . . . . .
H22 H 0.223103 0.881121 0.514107 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2504(3) 0.8545(2) 0.60345(14) 0.0443(9) Uani 1 1 d D . . . .
C30 C 0.4317(2) 0.6709(2) 0.73023(15) 0.0400(8) Uani 1 1 d D U . . .
H30C H 0.454417 0.646250 0.770569 0.048 Uiso 0.436(2) 1 calc R U P A 2
H30D H 0.434989 0.729335 0.734657 0.048 Uiso 0.436(2) 1 calc R U P A 2
H30A H 0.439237 0.688858 0.772263 0.048 Uiso 0.564(2) 1 calc R U P A 1
H30B H 0.447110 0.714680 0.707037 0.048 Uiso 0.564(2) 1 calc R U P A 1
C32 C 0.4355(3) 0.5619(3) 0.66764(18) 0.0531(10) Uani 1 1 d D U . . .
H32A H 0.452097 0.587910 0.634544 0.064 Uiso 0.564(2) 1 calc R U P A 1
H32B H 0.445833 0.504119 0.666414 0.064 Uiso 0.564(2) 1 calc R U P A 1
H32C H 0.443008 0.544983 0.628546 0.064 Uiso 0.436(2) 1 calc R U P A 2
H32D H 0.458299 0.520421 0.698373 0.064 Uiso 0.436(2) 1 calc R U P A 2
C33 C 0.3456(2) 0.5777(2) 0.66170(16) 0.0453(9) Uani 1 1 d D U . . .
H33A H 0.314873 0.591011 0.619359 0.054 Uiso 1 1 calc R U . . .
H33B H 0.319391 0.530665 0.674198 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3652(6) 0.5446(5) 0.8523(5) 0.043(2) Uani 0.564(2) 1 d D U P A 1
H12 H 0.389984 0.588464 0.834050 0.052 Uiso 0.564(2) 1 calc R U P A 1
C13 C 0.4227(6) 0.5266(6) 0.9167(4) 0.057(2) Uani 0.564(2) 1 d D U P A 1
H13A H 0.428248 0.574248 0.941791 0.085 Uiso 0.564(2) 1 calc R U P A 1
H13B H 0.477689 0.510426 0.914196 0.085 Uiso 0.564(2) 1 calc R U P A 1
H13C H 0.398574 0.483573 0.934673 0.085 Uiso 0.564(2) 1 calc R U P A 1
C14 C 0.3570(6) 0.4713(5) 0.8133(4) 0.050(2) Uani 0.564(2) 1 d D U P A 1
H14A H 0.345848 0.425159 0.835588 0.075 Uiso 0.564(2) 1 calc R U P A 1
H14B H 0.408783 0.462839 0.802810 0.075 Uiso 0.564(2) 1 calc R U P A 1
H14C H 0.310893 0.478405 0.776256 0.075 Uiso 0.564(2) 1 calc R U P A 1
C24 C 0.1069(5) 0.9168(5) 0.7035(4) 0.0461(16) Uani 0.564(2) 1 d D U P A 1
H24 H 0.135496 0.887046 0.741258 0.055 Uiso 0.564(2) 1 calc R U P A 1
C25 C 0.0978(5) 1.0051(4) 0.7139(3) 0.0532(16) Uani 0.564(2) 1 d D U P A 1
H25A H 0.151120 1.031698 0.718513 0.080 Uiso 0.564(2) 1 calc R U P A 1
H25B H 0.080845 1.012650 0.750692 0.080 Uiso 0.564(2) 1 calc R U P A 1
H25C H 0.055435 1.027695 0.679275 0.080 Uiso 0.564(2) 1 calc R U P A 1
C26 C 0.0093(4) 0.8890(5) 0.6729(4) 0.0557(18) Uani 0.564(2) 1 d D U P A 1
H26A H -0.019352 0.928320 0.642780 0.084 Uiso 0.564(2) 1 calc R U P A 1
H26B H -0.018712 0.884890 0.704489 0.084 Uiso 0.564(2) 1 calc R U P A 1
H26C H 0.008177 0.837248 0.653274 0.084 Uiso 0.564(2) 1 calc R U P A 1
C27 C 0.3357(5) 0.8211(6) 0.6081(4) 0.059(3) Uani 0.745(6) 1 d D U P B 1
H27 H 0.360025 0.801917 0.650560 0.071 Uiso 0.745(6) 1 calc R U P B 1
C28 C 0.3970(5) 0.8813(6) 0.5953(4) 0.086(3) Uani 0.745(6) 1 d D U P B 1
H28A H 0.450091 0.854972 0.598533 0.130 Uiso 0.745(6) 1 calc R U P B 1
H28B H 0.405895 0.924614 0.624863 0.130 Uiso 0.745(6) 1 calc R U P B 1
H28C H 0.374050 0.902839 0.554471 0.130 Uiso 0.745(6) 1 calc R U P B 1
C29 C 0.3307(6) 0.7494(4) 0.5661(4) 0.079(2) Uani 0.745(6) 1 d D U P B 1
H29A H 0.306409 0.766066 0.523965 0.118 Uiso 0.745(6) 1 calc R U P B 1
H29B H 0.295731 0.708182 0.576099 0.118 Uiso 0.745(6) 1 calc R U P B 1
H29C H 0.386705 0.728287 0.571286 0.118 Uiso 0.745(6) 1 calc R U P B 1
C31 C 0.4839(4) 0.5967(4) 0.7290(3) 0.0460(15) Uani 0.564(2) 1 d D U P A 1
H31A H 0.484605 0.560098 0.762688 0.055 Uiso 0.564(2) 1 calc R U P A 1
H31B H 0.541724 0.610481 0.730419 0.055 Uiso 0.564(2) 1 calc R U P A 1
C34 C 0.0964(5) 0.6715(4) 0.6186(3) 0.0519(17) Uani 0.745(6) 1 d D U P B 1
H34A H 0.104418 0.729510 0.616080 0.062 Uiso 0.745(6) 1 calc R U P B 1
H34B H 0.038238 0.662230 0.618606 0.062 Uiso 0.745(6) 1 calc R U P B 1
C35 C 0.1107(5) 0.6319(6) 0.5636(3) 0.106(3) Uani 0.745(6) 1 d D U P B 1
H35A H 0.070063 0.651944 0.526916 0.160 Uiso 0.745(6) 1 calc R U P B 1
H35B H 0.104123 0.574351 0.566294 0.160 Uiso 0.745(6) 1 calc R U P B 1
H35C H 0.167090 0.643825 0.561911 0.160 Uiso 0.745(6) 1 calc R U P B 1
C36 C 0.1479(4) 0.5587(4) 0.6912(4) 0.0544(19) Uani 0.745(6) 1 d D U P B 1
H36A H 0.195163 0.546230 0.727112 0.065 Uiso 0.745(6) 1 calc R U P B 1
H36B H 0.153755 0.525443 0.657359 0.065 Uiso 0.745(6) 1 calc R U P B 1
C37 C 0.0696(4) 0.5368(4) 0.7043(3) 0.0618(17) Uani 0.745(6) 1 d D U P B 1
H37A H 0.022460 0.546353 0.668313 0.093 Uiso 0.745(6) 1 calc R U P B 1
H37B H 0.063232 0.569114 0.737894 0.093 Uiso 0.745(6) 1 calc R U P B 1
H37C H 0.071334 0.480533 0.715238 0.093 Uiso 0.745(6) 1 calc R U P B 1
C12A C 0.3799(7) 0.5715(8) 0.8626(6) 0.049(3) Uani 0.436(2) 1 d D U P A 2
H12A H 0.391704 0.622367 0.844423 0.059 Uiso 0.436(2) 1 calc R U P A 2
C13A C 0.4483(7) 0.5594(7) 0.9233(5) 0.051(3) Uani 0.436(2) 1 d D U P A 2
H13D H 0.437694 0.510137 0.942289 0.076 Uiso 0.436(2) 1 calc R U P A 2
H13E H 0.447845 0.604312 0.950170 0.076 Uiso 0.436(2) 1 calc R U P A 2
H13F H 0.502761 0.556277 0.915854 0.076 Uiso 0.436(2) 1 calc R U P A 2
C14A C 0.3913(9) 0.5029(7) 0.8214(5) 0.059(3) Uani 0.436(2) 1 d D U P A 2
H14D H 0.447491 0.505170 0.816878 0.089 Uiso 0.436(2) 1 calc R U P A 2
H14E H 0.350227 0.508069 0.781550 0.089 Uiso 0.436(2) 1 calc R U P A 2
H14F H 0.383410 0.452048 0.839509 0.089 Uiso 0.436(2) 1 calc R U P A 2
C24A C 0.1043(6) 0.8858(6) 0.6950(4) 0.0423(19) Uani 0.436(2) 1 d D U P A 2
H24A H 0.137639 0.840574 0.717908 0.051 Uiso 0.436(2) 1 calc R U P A 2
C25A C 0.1355(6) 0.9547(6) 0.7399(4) 0.057(2) Uani 0.436(2) 1 d D U P A 2
H25D H 0.196468 0.954516 0.753633 0.085 Uiso 0.436(2) 1 calc R U P A 2
H25E H 0.114042 0.948053 0.774760 0.085 Uiso 0.436(2) 1 calc R U P A 2
H25F H 0.115741 1.005204 0.719829 0.085 Uiso 0.436(2) 1 calc R U P A 2
C26A C 0.0273(6) 0.8691(6) 0.7011(5) 0.056(2) Uani 0.436(2) 1 d D U P A 2
H26D H -0.015684 0.890282 0.666164 0.084 Uiso 0.436(2) 1 calc R U P A 2
H26E H 0.021960 0.893726 0.738182 0.084 Uiso 0.436(2) 1 calc R U P A 2
H26F H 0.020638 0.811529 0.703206 0.084 Uiso 0.436(2) 1 calc R U P A 2
C27A C 0.3307(11) 0.8090(15) 0.6093(11) 0.053(6) Uani 0.255(6) 1 d D U P B 2
H27A H 0.338224 0.765280 0.639674 0.064 Uiso 0.255(6) 1 calc R U P B 2
C28A C 0.4029(9) 0.8687(12) 0.6275(9) 0.067(5) Uani 0.255(6) 1 d D U P B 2
H28D H 0.382406 0.921803 0.613161 0.100 Uiso 0.255(6) 1 calc R U P B 2
H28E H 0.446371 0.853046 0.609232 0.100 Uiso 0.255(6) 1 calc R U P B 2
H28F H 0.425912 0.869455 0.671596 0.100 Uiso 0.255(6) 1 calc R U P B 2
C29A C 0.3296(15) 0.7765(12) 0.5470(8) 0.071(6) Uani 0.255(6) 1 d D U P B 2
H29D H 0.276667 0.749241 0.528672 0.106 Uiso 0.255(6) 1 calc R U P B 2
H29E H 0.375651 0.739092 0.551597 0.106 Uiso 0.255(6) 1 calc R U P B 2
H29F H 0.335644 0.820541 0.520851 0.106 Uiso 0.255(6) 1 calc R U P B 2
C31A C 0.4775(6) 0.6430(6) 0.6878(4) 0.053(2) Uani 0.436(2) 1 d D U P A 2
H31C H 0.537694 0.636986 0.708446 0.063 Uiso 0.436(2) 1 calc R U P A 2
H31D H 0.469683 0.679675 0.653076 0.063 Uiso 0.436(2) 1 calc R U P A 2
C34A C 0.1064(17) 0.6473(12) 0.6128(7) 0.064(5) Uani 0.255(6) 1 d D U P B 2
H34C H 0.063326 0.689104 0.606873 0.076 Uiso 0.255(6) 1 calc R U P B 2
H34D H 0.143474 0.660162 0.587806 0.076 Uiso 0.255(6) 1 calc R U P B 2
C35A C 0.0691(11) 0.5718(10) 0.5970(6) 0.064(4) Uani 0.255(6) 1 d D U P B 2
H35D H 0.105652 0.537233 0.581273 0.077 Uiso 0.255(6) 1 calc R U P B 2
H35E H 0.015005 0.577353 0.565435 0.077 Uiso 0.255(6) 1 calc R U P B 2
C36A C 0.1297(15) 0.5663(11) 0.7040(8) 0.058(4) Uani 0.255(6) 1 d D U P B 2
H36C H 0.175868 0.527406 0.713790 0.070 Uiso 0.255(6) 1 calc R U P B 2
H36D H 0.114187 0.578777 0.741159 0.070 Uiso 0.255(6) 1 calc R U P B 2
C37A C 0.0562(12) 0.5359(11) 0.6548(8) 0.068(4) Uani 0.255(6) 1 d D U P B 2
H37D H 0.003258 0.554305 0.660864 0.081 Uiso 0.255(6) 1 calc R U P B 2
H37E H 0.056185 0.477214 0.653203 0.081 Uiso 0.255(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
Si1A N3A 1.654(7) . ?
Si1A C38A 1.955(11) . ?
Si1A C42A 1.968(11) . ?
Si1A C46A 1.974(12) . ?
Si2A N3A 1.652(7) . ?
Si2A C50A 1.974(10) . ?
Si2A C54A 1.954(12) . ?
Si2A C58A 1.973(12) . ?
C38A C39A 1.541(11) . ?
C38A C40A 1.557(18) . ?
C38A C41A 1.544(9) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A C43A 1.543(10) . ?
C42A C44A 1.557(9) . ?
C42A C45A 1.541(13) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A C47A 1.535(11) . ?
C46A C48A 1.545(10) . ?
C46A C49A 1.518(12) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A C51A 1.545(10) . ?
C50A C52A 1.512(12) . ?
C50A C53A 1.560(11) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A C55A 1.536(12) . ?
C54A C56A 1.536(11) . ?
C54A C57A 1.560(13) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58A C59A 1.550(9) . ?
C58A C60A 1.539(11) . ?
C58A C61A 1.548(11) . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
Si1 N3 1.649(7) . ?
Si1 C38 1.979(9) . ?
Si1 C42 1.968(9) . ?
Si1 C46 1.981(10) . ?
Si2 N3 1.648(6) . ?
Si2 C50 1.985(10) . ?
Si2 C54 1.967(10) . ?
Si2 C58 1.962(10) . ?
C38 C39 1.550(8) . ?
C38 C40 1.530(10) . ?
C38 C41 1.549(8) . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C42 C43 1.532(10) . ?
C42 C44 1.548(8) . ?
C42 C45 1.543(10) . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 H44D 0.9800 . ?
C44 H44E 0.9800 . ?
C44 H44F 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C46 C47 1.537(8) . ?
C46 C48 1.546(9) . ?
C46 C49 1.544(12) . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C50 C51 1.534(9) . ?
C50 C52 1.545(11) . ?
C50 C53 1.535(9) . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51F 0.9800 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
C54 C55 1.545(11) . ?
C54 C56 1.550(10) . ?
C54 C57 1.542(11) . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C57 H57D 0.9800 . ?
C57 H57E 0.9800 . ?
C57 H57F 0.9800 . ?
C58 C59 1.555(9) . ?
C58 C60 1.508(11) . ?
C58 C61 1.547(8) . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
Mg1 O1 2.003(3) . ?
Mg1 O2 1.984(3) . ?
Mg1 N1 2.011(2) . ?
Mg1 N2 2.013(3) . ?
O1 C30 1.475(4) . ?
O1 C33 1.466(4) . ?
O2 C34 1.473(6) . ?
O2 C36 1.450(7) . ?
O2 C34A 1.438(15) . ?
O2 C36A 1.531(15) . ?
N1 C2 1.336(4) . ?
N1 C6 1.438(4) . ?
N2 C4 1.337(4) . ?
N2 C18 1.453(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.502(4) . ?
C2 C3 1.404(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(4) . ?
C4 C5 1.508(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.409(5) . ?
C6 C11 1.410(5) . ?
C7 C8 1.405(6) . ?
C7 C12 1.495(10) . ?
C7 C12A 1.578(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C11 C15 1.516(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.534(5) . ?
C15 C17 1.524(6) . ?
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 C19 1.393(5) . ?
C18 C23 1.405(5) . ?
C19 C20 1.396(5) . ?
C19 C24 1.611(8) . ?
C19 C24A 1.426(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(5) . ?
C23 C27 1.514(9) . ?
C23 C27A 1.522(17) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.531(7) . ?
C30 C31A 1.488(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33 1.500(6) . ?
C32 C31 1.532(7) . ?
C32 C31A 1.547(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.550(11) . ?
C12 C14 1.511(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.522(9) . ?
C24 C26 1.652(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.533(10) . ?
C27 C29 1.538(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.478(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C12A H12A 1.0000 . ?
C12A C13A 1.547(13) . ?
C12A C14A 1.544(11) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C24A H24A 1.0000 . ?
C24A C25A 1.543(10) . ?
C24A C26A 1.370(11) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.538(17) . ?
C27A C29A 1.536(17) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.42(2) . ?
C35A H35D 0.9900 . ?
C35A H35E 0.9900 . ?
C35A C37A 1.537(17) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.50(3) . ?
C37A H37D 0.9900 . ?
C37A H37E 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
N3A Si1A C38A 110.9(12) . . ?
N3A Si1A C42A 109.1(14) . . ?
N3A Si1A C46A 113.4(13) . . ?
C38A Si1A C42A 108.3(6) . . ?
C38A Si1A C46A 107.4(6) . . ?
C42A Si1A C46A 107.6(6) . . ?
N3A Si2A C50A 113.4(11) . . ?
N3A Si2A C54A 112.7(13) . . ?
N3A Si2A C58A 109.0(13) . . ?
C54A Si2A C50A 107.3(5) . . ?
C54A Si2A C58A 106.3(5) . . ?
C58A Si2A C50A 107.8(5) . . ?
Si2A N3A Si1A 176(2) . . ?
C39A C38A Si1A 109.9(6) . . ?
C39A C38A C40A 107.2(8) . . ?
C39A C38A C41A 106.4(7) . . ?
C40A C38A Si1A 109.1(9) . . ?
C41A C38A Si1A 115.5(6) . . ?
C41A C38A C40A 108.3(8) . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38A C41A H41A 109.5 . . ?
C38A C41A H41B 109.5 . . ?
C38A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C43A C42A Si1A 110.5(5) . . ?
C43A C42A C44A 106.6(6) . . ?
C44A C42A Si1A 117.0(6) . . ?
C45A C42A Si1A 109.3(6) . . ?
C45A C42A C43A 105.4(7) . . ?
C45A C42A C44A 107.2(6) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C47A C46A Si1A 116.3(6) . . ?
C47A C46A C48A 107.1(6) . . ?
C48A C46A Si1A 109.8(6) . . ?
C49A C46A Si1A 110.3(6) . . ?
C49A C46A C47A 107.1(7) . . ?
C49A C46A C48A 105.5(7) . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46A C48A H48A 109.5 . . ?
C46A C48A H48B 109.5 . . ?
C46A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46A C49A H49A 109.5 . . ?
C46A C49A H49B 109.5 . . ?
C46A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C51A C50A Si2A 110.6(6) . . ?
C51A C50A C53A 106.4(7) . . ?
C52A C50A Si2A 110.6(6) . . ?
C52A C50A C51A 105.3(8) . . ?
C52A C50A C53A 107.4(7) . . ?
C53A C50A Si2A 116.0(7) . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50A C52A H52A 109.5 . . ?
C50A C52A H52B 109.5 . . ?
C50A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C50A C53A H53A 109.5 . . ?
C50A C53A H53B 109.5 . . ?
C50A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C55A C54A Si2A 108.8(6) . . ?
C55A C54A C57A 103.9(8) . . ?
C56A C54A Si2A 117.5(7) . . ?
C56A C54A C55A 107.0(8) . . ?
C56A C54A C57A 106.9(7) . . ?
C57A C54A Si2A 111.7(7) . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54A C56A H56A 109.5 . . ?
C54A C56A H56B 109.5 . . ?
C54A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C54A C57A H57A 109.5 . . ?
C54A C57A H57B 109.5 . . ?
C54A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C59A C58A Si2A 115.8(6) . . ?
C60A C58A Si2A 110.0(5) . . ?
C60A C58A C59A 107.4(6) . . ?
C60A C58A C61A 106.2(7) . . ?
C61A C58A Si2A 110.8(6) . . ?
C61A C58A C59A 106.1(6) . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C58A C60A H60A 109.5 . . ?
C58A C60A H60B 109.5 . . ?
C58A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C58A C61A H61A 109.5 . . ?
C58A C61A H61B 109.5 . . ?
C58A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
N3 Si1 C38 114.1(11) . . ?
N3 Si1 C42 111.1(10) . . ?
N3 Si1 C46 110.8(12) . . ?
C38 Si1 C46 106.5(4) . . ?
C42 Si1 C38 106.5(4) . . ?
C42 Si1 C46 107.4(5) . . ?
N3 Si2 C50 108.6(9) . . ?
N3 Si2 C54 112.9(10) . . ?
N3 Si2 C58 113.2(11) . . ?
C54 Si2 C50 107.1(4) . . ?
C58 Si2 C50 106.9(4) . . ?
C58 Si2 C54 107.8(4) . . ?
Si2 N3 Si1 173.4(18) . . ?
C39 C38 Si1 110.3(4) . . ?
C40 C38 Si1 110.5(5) . . ?
C40 C38 C39 104.5(6) . . ?
C40 C38 C41 106.8(5) . . ?
C41 C38 Si1 116.7(5) . . ?
C41 C38 C39 107.2(5) . . ?
C38 C39 H39D 109.5 . . ?
C38 C39 H39E 109.5 . . ?
C38 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C38 C40 H40D 109.5 . . ?
C38 C40 H40E 109.5 . . ?
C38 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C38 C41 H41D 109.5 . . ?
C38 C41 H41E 109.5 . . ?
C38 C41 H41F 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C43 C42 Si1 109.1(5) . . ?
C43 C42 C44 107.8(5) . . ?
C43 C42 C45 105.7(5) . . ?
C44 C42 Si1 116.7(5) . . ?
C45 C42 Si1 110.1(5) . . ?
C45 C42 C44 106.9(5) . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C42 C44 H44D 109.5 . . ?
C42 C44 H44E 109.5 . . ?
C42 C44 H44F 109.5 . . ?
H44D C44 H44E 109.5 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 109.5 . . ?
C42 C45 H45D 109.5 . . ?
C42 C45 H45E 109.5 . . ?
C42 C45 H45F 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C47 C46 Si1 116.5(5) . . ?
C47 C46 C48 107.3(6) . . ?
C47 C46 C49 106.6(7) . . ?
C48 C46 Si1 110.1(5) . . ?
C49 C46 Si1 109.8(7) . . ?
C49 C46 C48 106.0(7) . . ?
C46 C47 H47D 109.5 . . ?
C46 C47 H47E 109.5 . . ?
C46 C47 H47F 109.5 . . ?
H47D C47 H47E 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C46 C48 H48D 109.5 . . ?
C46 C48 H48E 109.5 . . ?
C46 C48 H48F 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C46 C49 H49D 109.5 . . ?
C46 C49 H49E 109.5 . . ?
C46 C49 H49F 109.5 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
C51 C50 Si2 110.9(6) . . ?
C51 C50 C52 104.5(6) . . ?
C51 C50 C53 107.2(5) . . ?
C52 C50 Si2 108.9(5) . . ?
C53 C50 Si2 116.8(5) . . ?
C53 C50 C52 107.7(7) . . ?
C50 C51 H51D 109.5 . . ?
C50 C51 H51E 109.5 . . ?
C50 C51 H51F 109.5 . . ?
H51D C51 H51E 109.5 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
C50 C52 H52D 109.5 . . ?
C50 C52 H52E 109.5 . . ?
C50 C52 H52F 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C50 C53 H53D 109.5 . . ?
C50 C53 H53E 109.5 . . ?
C50 C53 H53F 109.5 . . ?
H53D C53 H53E 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C55 C54 Si2 110.2(6) . . ?
C55 C54 C56 107.7(7) . . ?
C56 C54 Si2 115.6(6) . . ?
C57 C54 Si2 110.6(5) . . ?
C57 C54 C55 104.9(7) . . ?
C57 C54 C56 107.2(6) . . ?
C54 C55 H55D 109.5 . . ?
C54 C55 H55E 109.5 . . ?
C54 C55 H55F 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C54 C56 H56D 109.5 . . ?
C54 C56 H56E 109.5 . . ?
C54 C56 H56F 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C54 C57 H57D 109.5 . . ?
C54 C57 H57E 109.5 . . ?
C54 C57 H57F 109.5 . . ?
H57D C57 H57E 109.5 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 109.5 . . ?
C59 C58 Si2 115.5(5) . . ?
C60 C58 Si2 111.6(6) . . ?
C60 C58 C59 107.6(6) . . ?
C60 C58 C61 105.0(6) . . ?
C61 C58 Si2 110.4(5) . . ?
C61 C58 C59 106.0(6) . . ?
C58 C59 H59D 109.5 . . ?
C58 C59 H59E 109.5 . . ?
C58 C59 H59F 109.5 . . ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
C58 C60 H60D 109.5 . . ?
C58 C60 H60E 109.5 . . ?
C58 C60 H60F 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
C58 C61 H61D 109.5 . . ?
C58 C61 H61E 109.5 . . ?
C58 C61 H61F 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
O1 Mg1 N1 108.85(10) . . ?
O1 Mg1 N2 109.87(11) . . ?
O2 Mg1 O1 102.23(10) . . ?
O2 Mg1 N1 117.20(11) . . ?
O2 Mg1 N2 120.81(11) . . ?
N1 Mg1 N2 97.71(11) . . ?
C30 O1 Mg1 119.11(18) . . ?
C33 O1 Mg1 132.0(2) . . ?
C33 O1 C30 108.9(3) . . ?
C34 O2 Mg1 122.2(3) . . ?
C36 O2 Mg1 117.6(3) . . ?
C36 O2 C34 118.8(5) . . ?
C34A O2 Mg1 129.8(9) . . ?
C34A O2 C36A 110.8(11) . . ?
C36A O2 Mg1 118.3(8) . . ?
C2 N1 Mg1 116.8(2) . . ?
C2 N1 C6 120.6(2) . . ?
C6 N1 Mg1 122.63(19) . . ?
C4 N2 Mg1 116.7(2) . . ?
C4 N2 C18 120.4(3) . . ?
C18 N2 Mg1 122.90(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.5(3) . . ?
N1 C2 C3 124.4(3) . . ?
C3 C2 C1 116.1(3) . . ?
C2 C3 H3 114.7 . . ?
C2 C3 C4 130.6(3) . . ?
C4 C3 H3 114.7 . . ?
N2 C4 C3 124.0(3) . . ?
N2 C4 C5 120.2(3) . . ?
C3 C4 C5 115.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.1(3) . . ?
C7 C6 C11 120.2(3) . . ?
C11 C6 N1 118.4(3) . . ?
C6 C7 C12 128.7(5) . . ?
C6 C7 C12A 115.2(6) . . ?
C8 C7 C6 118.0(4) . . ?
C8 C7 C12 113.1(5) . . ?
C8 C7 C12A 125.8(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C15 122.9(3) . . ?
C10 C11 C6 118.2(3) . . ?
C10 C11 C15 118.9(3) . . ?
C11 C15 H15 108.5 . . ?
C11 C15 C16 111.1(3) . . ?
C11 C15 C17 110.6(4) . . ?
C16 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C17 C15 C16 109.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.3(3) . . ?
C19 C18 C23 120.7(3) . . ?
C23 C18 N2 119.8(3) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 C24 124.3(4) . . ?
C18 C19 C24A 118.6(5) . . ?
C20 C19 C24 116.6(5) . . ?
C20 C19 C24A 121.4(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 122.9(4) . . ?
C18 C23 C27A 119.8(10) . . ?
C22 C23 C18 118.2(4) . . ?
C22 C23 C27 118.8(5) . . ?
C22 C23 C27A 121.6(10) . . ?
O1 C30 H30C 110.9 . . ?
O1 C30 H30D 110.9 . . ?
O1 C30 H30A 110.9 . . ?
O1 C30 H30B 110.9 . . ?
O1 C30 C31 104.3(3) . . ?
O1 C30 C31A 104.1(4) . . ?
H30C C30 H30D 109.0 . . ?
H30A C30 H30B 108.9 . . ?
C31 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
C31A C30 H30C 110.9 . . ?
C31A C30 H30D 110.9 . . ?
H32A C32 H32B 108.8 . . ?
H32C C32 H32D 109.1 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C33 C32 H32C 111.1 . . ?
C33 C32 H32D 111.1 . . ?
C33 C32 C31 105.4(4) . . ?
C33 C32 C31A 103.2(4) . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C31A C32 H32C 111.1 . . ?
C31A C32 H32D 111.1 . . ?
O1 C33 C32 105.7(3) . . ?
O1 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C7 C12 H12 109.2 . . ?
C7 C12 C13 104.5(7) . . ?
C7 C12 C14 114.8(7) . . ?
C13 C12 H12 109.2 . . ?
C14 C12 H12 109.2 . . ?
C14 C12 C13 109.6(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C24 H24 113.3 . . ?
C19 C24 C26 97.9(6) . . ?
C25 C24 C19 115.2(6) . . ?
C25 C24 H24 113.3 . . ?
C25 C24 C26 102.2(6) . . ?
C26 C24 H24 113.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.3 . . ?
C23 C27 C28 114.5(7) . . ?
C23 C27 C29 111.7(7) . . ?
C28 C27 H27 107.3 . . ?
C28 C27 C29 108.3(6) . . ?
C29 C27 H27 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 C32 100.2(4) . . ?
C30 C31 H31A 111.7 . . ?
C30 C31 H31B 111.7 . . ?
C32 C31 H31A 111.7 . . ?
C32 C31 H31B 111.7 . . ?
H31A C31 H31B 109.5 . . ?
O2 C34 H34A 109.1 . . ?
O2 C34 H34B 109.1 . . ?
O2 C34 C35 112.3(5) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 H36A 108.7 . . ?
O2 C36 H36B 108.7 . . ?
O2 C36 C37 114.4(5) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C12A H12A 107.9 . . ?
C13A C12A C7 119.1(10) . . ?
C13A C12A H12A 107.9 . . ?
C14A C12A C7 108.1(9) . . ?
C14A C12A H12A 107.9 . . ?
C14A C12A C13A 105.6(10) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C19 C24A H24A 100.9 . . ?
C19 C24A C25A 107.3(7) . . ?
C25A C24A H24A 100.9 . . ?
C26A C24A C19 137.9(9) . . ?
C26A C24A H24A 100.9 . . ?
C26A C24A C25A 103.3(8) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C23 C27A H27A 111.2 . . ?
C23 C27A C28A 107.6(15) . . ?
C23 C27A C29A 109.1(15) . . ?
C28A C27A H27A 111.2 . . ?
C29A C27A H27A 111.2 . . ?
C29A C27A C28A 106.4(16) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C30 C31A C32 101.5(5) . . ?
C30 C31A H31C 111.5 . . ?
C30 C31A H31D 111.5 . . ?
C32 C31A H31C 111.5 . . ?
C32 C31A H31D 111.5 . . ?
H31C C31A H31D 109.3 . . ?
O2 C34A H34C 110.6 . . ?
O2 C34A H34D 110.6 . . ?
H34C C34A H34D 108.7 . . ?
C35A C34A O2 105.7(11) . . ?
C35A C34A H34C 110.6 . . ?
C35A C34A H34D 110.6 . . ?
C34A C35A H35D 110.3 . . ?
C34A C35A H35E 110.3 . . ?
C34A C35A C37A 107.0(12) . . ?
H35D C35A H35E 108.6 . . ?
C37A C35A H35D 110.3 . . ?
C37A C35A H35E 110.3 . . ?
O2 C36A H36C 111.3 . . ?
O2 C36A H36D 111.3 . . ?
H36C C36A H36D 109.2 . . ?
C37A C36A O2 102.4(10) . . ?
C37A C36A H36C 111.3 . . ?
C37A C36A H36D 111.3 . . ?
C35A C37A H37D 111.1 . . ?
C35A C37A H37E 111.1 . . ?
C36A C37A C35A 103.4(12) . . ?
C36A C37A H37D 111.1 . . ?
C36A C37A H37E 111.1 . . ?
H37D C37A H37E 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
Mg1 O1 C30 C31 154.6(3) . . . . ?
Mg1 O1 C30 C31A -156.4(5) . . . . ?
Mg1 O1 C33 C32 -178.3(2) . . . . ?
Mg1 O2 C34 C35 102.4(6) . . . . ?
Mg1 O2 C36 C37 126.6(5) . . . . ?
Mg1 O2 C34A C35A 154.4(11) . . . . ?
Mg1 O2 C36A C37A -177.2(10) . . . . ?
Mg1 N1 C2 C1 -171.1(3) . . . . ?
Mg1 N1 C2 C3 10.8(5) . . . . ?
Mg1 N1 C6 C7 84.0(3) . . . . ?
Mg1 N1 C6 C11 -90.5(3) . . . . ?
Mg1 N2 C4 C3 -13.9(5) . . . . ?
Mg1 N2 C4 C5 166.6(3) . . . . ?
Mg1 N2 C18 C19 95.6(3) . . . . ?
Mg1 N2 C18 C23 -79.0(4) . . . . ?
O1 C30 C31 C32 37.4(5) . . . . ?
O1 C30 C31A C32 -38.2(7) . . . . ?
O2 C34A C35A C37A 29(2) . . . . ?
O2 C36A C37A C35A 24.2(19) . . . . ?
N1 C2 C3 C4 16.1(7) . . . . ?
N1 C6 C7 C8 -171.8(3) . . . . ?
N1 C6 C7 C12 1.8(7) . . . . ?
N1 C6 C7 C12A 19.2(7) . . . . ?
N1 C6 C11 C10 172.5(3) . . . . ?
N1 C6 C11 C15 -8.6(4) . . . . ?
N2 C18 C19 C20 -172.3(3) . . . . ?
N2 C18 C19 C24 16.6(6) . . . . ?
N2 C18 C19 C24A -5.8(6) . . . . ?
N2 C18 C23 C22 172.3(3) . . . . ?
N2 C18 C23 C27 -9.9(6) . . . . ?
N2 C18 C23 C27A -0.6(11) . . . . ?
C1 C2 C3 C4 -162.1(4) . . . . ?
C2 N1 C6 C7 -96.0(4) . . . . ?
C2 N1 C6 C11 89.5(4) . . . . ?
C2 C3 C4 N2 -14.1(7) . . . . ?
C2 C3 C4 C5 165.3(4) . . . . ?
C4 N2 C18 C19 -87.7(4) . . . . ?
C4 N2 C18 C23 97.7(4) . . . . ?
C6 N1 C2 C1 9.0(5) . . . . ?
C6 N1 C2 C3 -169.2(3) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C6 C7 C12 C13 121.9(6) . . . . ?
C6 C7 C12 C14 -118.1(7) . . . . ?
C6 C7 C12A C13A 115.0(9) . . . . ?
C6 C7 C12A C14A -124.6(8) . . . . ?
C6 C11 C15 C16 -116.8(4) . . . . ?
C6 C11 C15 C17 121.2(4) . . . . ?
C7 C6 C11 C10 -2.1(4) . . . . ?
C7 C6 C11 C15 176.8(3) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C8 C7 C12 C13 -64.3(7) . . . . ?
C8 C7 C12 C14 55.8(9) . . . . ?
C8 C7 C12A C13A -53.1(12) . . . . ?
C8 C7 C12A C14A 67.3(11) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
C9 C10 C11 C6 -0.2(5) . . . . ?
C9 C10 C11 C15 -179.1(3) . . . . ?
C10 C11 C15 C16 62.1(4) . . . . ?
C10 C11 C15 C17 -59.9(4) . . . . ?
C11 C6 C7 C8 2.6(5) . . . . ?
C11 C6 C7 C12 176.2(5) . . . . ?
C11 C6 C7 C12A -166.4(6) . . . . ?
C18 N2 C4 C3 169.2(3) . . . . ?
C18 N2 C4 C5 -10.2(5) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C18 C19 C24 C25 114.1(6) . . . . ?
C18 C19 C24 C26 -138.4(5) . . . . ?
C18 C19 C24A C25A 90.0(8) . . . . ?
C18 C19 C24A C26A -135.3(12) . . . . ?
C18 C23 C27 C28 -116.0(7) . . . . ?
C18 C23 C27 C29 120.4(6) . . . . ?
C18 C23 C27A C28A -93.6(17) . . . . ?
C18 C23 C27A C29A 151.3(13) . . . . ?
C19 C18 C23 C22 -2.2(5) . . . . ?
C19 C18 C23 C27 175.7(5) . . . . ?
C19 C18 C23 C27A -175.0(10) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C20 C19 C24 C25 -57.2(8) . . . . ?
C20 C19 C24 C26 50.4(6) . . . . ?
C20 C19 C24A C25A -103.9(8) . . . . ?
C20 C19 C24A C26A 30.9(16) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 C18 1.0(6) . . . . ?
C21 C22 C23 C27 -177.0(6) . . . . ?
C21 C22 C23 C27A 173.7(11) . . . . ?
C22 C23 C27 C28 61.8(8) . . . . ?
C22 C23 C27 C29 -61.8(9) . . . . ?
C22 C23 C27A C28A 93.8(15) . . . . ?
C22 C23 C27A C29A -21(2) . . . . ?
C23 C18 C19 C20 2.2(5) . . . . ?
C23 C18 C19 C24 -168.9(5) . . . . ?
C23 C18 C19 C24A 168.7(5) . . . . ?
C30 O1 C33 C32 1.2(4) . . . . ?
C33 O1 C30 C31 -24.9(4) . . . . ?
C33 O1 C30 C31A 24.0(6) . . . . ?
C33 C32 C31 C30 -37.1(5) . . . . ?
C33 C32 C31A C30 39.0(7) . . . . ?
C12 C7 C8 C9 -175.5(5) . . . . ?
C24 C19 C20 C21 170.8(5) . . . . ?
C31 C32 C33 O1 23.1(5) . . . . ?
C34 O2 C36 C37 -66.8(8) . . . . ?
C36 O2 C34 C35 -63.5(8) . . . . ?
C12A C7 C8 C9 166.8(6) . . . . ?
C24A C19 C20 C21 -167.1(6) . . . . ?
C31A C32 C33 O1 -24.8(5) . . . . ?
C34A O2 C36A C37A -8(2) . . . . ?
C34A C35A C37A C36A -34(2) . . . . ?
C36A O2 C34A C35A -13(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.898
_oxdiff_exptl_absorpt_empirical_full_min 0.467
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.561(1) 8179 39138 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.439(1) 8154 39138 nmt 1.0006 0.0028 0.0037 0.0031 -1.0006 0.0017 -0.8014
-0.0029 -1.0024

_twin_special_details            
;
Component 2 rotated by -179.9700° 
around [0.93 0.00 -0.37] (reciprocal) or [1.00 0.00 0.00] (direct)
;
####################################################################### 
# 
# 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_hasj211125b
_database_code_depnum_ccdc_archive 'CCDC 2321301'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H27 N0.5 Si), C16 H32 Li O8'
_chemical_formula_sum            'C40 H86 Li N O8 Si2'
_chemical_formula_weight         772.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H86LiNO8Si2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.1279(3)
_cell_length_b                   26.8869(4)
_cell_length_c                   17.1171(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.741(2)
_cell_angle_gamma                90
_cell_volume                     9262.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      71.7430
_cell_measurement_theta_min      3.2610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 7 -9 0.1271
4 16 -4 0.2337
-7 -15 0 0.2625
9 -10 -6 0.0851
-9 -10 -4 0.2216
8 11 5 0.2492
13 2 0 0.2305
8 -9 6 0.1426
-2 -17 0 0.2540
1 -1 11 0.1160
-7 5 9 0.0844
-10 7 6 0.0718
1 -1 -11 0.0834
2 2 -1 0.1854
-2 -2 1 0.2198
-2 2 -1 0.1274
3 8 -10 0.1438
9 -5 -8 0.1031

_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.178
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.1270 6.5003 -9.2816 0.1204 0.9151 0.3848
3.5061 15.8083 -3.6873 0.1033 0.7940 -0.5990
-7.1029 -14.6529 -0.1193 -0.0108 -0.4635 0.8860
8.7983 -9.5647 -5.6103 -0.9928 0.0255 0.1172
-9.3886 -10.0824 -4.2065 0.0922 -0.0012 0.9957
7.7826 11.4712 5.0512 0.0720 -0.0030 -0.9974
12.9614 2.2173 -0.0718 -0.6851 0.0167 -0.7282
8.2393 -9.1935 6.2360 -0.4930 -0.8063 -0.3269
-2.4850 -17.1367 -0.1807 -0.3488 -0.5685 0.7451
1.0575 -0.8170 11.0452 0.3424 -0.8238 -0.4518
-6.8687 5.2306 8.9190 0.8870 -0.4222 -0.1873
-9.5650 7.3543 6.0522 0.9914 -0.1299 -0.0166
1.3556 -0.6604 -11.0531 -0.5232 0.7610 0.3836
1.9982 2.0000 -0.9997 -0.0969 0.1308 -0.1333
-1.9982 -2.0000 0.9997 0.0969 -0.1308 0.1333
-1.9982 1.9993 -0.9996 0.1328 0.1509 0.0677
2.5860 8.2539 -9.5631 -0.2843 0.9572 -0.0549
8.8466 -4.9003 -7.6538 -0.9425 0.3331 0.0270

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.337
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -21.00   1.00    4.00    --  -40.61 -38.00 150.00   94
  2  ω      9.00  76.00   1.00    4.00    --   40.61 -99.00-180.00   67
  3  ω     27.00  80.00   1.00    4.00    --   40.61-125.00  90.00   53
  4  ω     88.00 178.00   1.00   16.00    --  104.57  45.00 120.00   90
  5  ω    103.00 178.00   1.00   16.00    --  104.57  77.00  30.00   75
  6  ω     38.00 121.00   1.00   16.00    --  104.57 -45.00 -30.00   83
  7  ω     78.00 175.00   1.00   16.00    --  104.57  61.00   0.00   97
  8  ω    111.00 178.00   1.00   16.00    --  104.57  77.00  60.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0574824000
_diffrn_orient_matrix_UB_12      0.0282840000
_diffrn_orient_matrix_UB_13      0.0385916000
_diffrn_orient_matrix_UB_21      -0.0050393000
_diffrn_orient_matrix_UB_22      0.0346597000
_diffrn_orient_matrix_UB_23      -0.0715390000
_diffrn_orient_matrix_UB_31      -0.0502797000
_diffrn_orient_matrix_UB_32      -0.0357785000
_diffrn_orient_matrix_UB_33      -0.0387375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7908
_reflns_number_total             8855
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     2200
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.001
_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)+(0.0780P)²+13.0434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1566
_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
 O7A-C36A \\sim O7-C36 \\sim O7A-C37A \\sim O7-C37 \\sim O8A-C38A \\sim O8-C38
\\sim O8A-C39A \\sim O8-C39
 \\sim O5A-C40A \\sim O5-C40 \\sim O5A-C33A \\sim O5-C33 \\sim O6A-C34A \\sim
O6A-C35A \\sim O6-C34 \\sim O6-
 C35 \\sim O1-C25 \\sim O1A-C25A \\sim O2-C26 \\sim O2A-C26A \\sim O2-C27 \\sim
O2A-C27A \\sim O3-C28 \\sim O3A-
 C28A \\sim O3A-C29A \\sim O3-C29 \\sim O4A-C30A \\sim O4-C30 \\sim O4A-C31A
\\sim O4-C31 \\sim O1A-C32A ~
 O1-C32
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A \\sim C29-C30 \\sim C29A-C30A \\sim C31A-C32A \\sim
C31-C32 \\sim C25A-C26A ~
 C25-C26 \\sim C36A-C35A \\sim C36-C35 \\sim C34-C33 \\sim C34A-C33A \\sim
C40-C39 \\sim C40A-C39A ~
 C38-C37 \\sim C37A-C38A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1A \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A \\sim O7A \\sim O8A \\sim
C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim
C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim
C39A \\sim C40A \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7
\\sim O8 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31
\\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39
\\sim C40: within 3A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 3A
4. Others
 Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(C33A)=Sof(H33a)=Sof(H33b)=Sof(C34A)=
 Sof(H34a)=Sof(H34b)=Sof(C35A)=Sof(H35a)=Sof(H35b)=Sof(C36A)=Sof(H36a)=
 Sof(H36b)=Sof(C37A)=Sof(H37a)=Sof(H37b)=Sof(C38A)=Sof(H38a)=Sof(H38b)=
 Sof(C39A)=Sof(H39a)=Sof(H39b)=Sof(C40A)=Sof(H40a)=Sof(H40b)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(C33)=Sof(H33c)=Sof(H33d)=Sof(C34)=
 Sof(H34c)=Sof(H34d)=Sof(C35)=Sof(H35c)=Sof(H35d)=Sof(C36)=Sof(H36c)=Sof(H36d)=
 Sof(C37)=Sof(H37c)=Sof(H37d)=Sof(C38)=Sof(H38c)=Sof(H38d)=Sof(C39)=Sof(H39c)=
 Sof(H39d)=Sof(C40)=Sof(H40c)=Sof(H40d)=FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C25A)=Sof(H25a)=Sof(H25b)=Sof(C26A)=
 Sof(H26a)=Sof(H26b)=Sof(C27A)=Sof(H27a)=Sof(H27b)=Sof(C28A)=Sof(H28a)=
 Sof(H28b)=Sof(C29A)=Sof(H29a)=Sof(H29b)=Sof(C30A)=Sof(H30a)=Sof(H30b)=
 Sof(C31A)=Sof(H31a)=Sof(H31b)=Sof(C32A)=Sof(H32a)=Sof(H32b)=1-FVAR(2)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(C25)=Sof(H25c)=Sof(H25d)=Sof(C26)=
 Sof(H26c)=Sof(H26d)=Sof(C27)=Sof(H27c)=Sof(H27d)=Sof(C28)=Sof(H28c)=Sof(H28d)=
 Sof(C29)=Sof(H29c)=Sof(H29d)=Sof(C30)=Sof(H30c)=Sof(H30d)=Sof(C31)=Sof(H31c)=
 Sof(H31d)=Sof(C32)=Sof(H32c)=Sof(H32d)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C25A(H25a,H25b), C26A(H26a,H26b), C27A(H27a,H27b), C28A(H28a,H28b), C29A(H29a,
 H29b), C30A(H30a,H30b), C31A(H31a,H31b), C32A(H32a,H32b), C33A(H33a,H33b),
 C34A(H34a,H34b), C35A(H35a,H35b), C36A(H36a,H36b), C37A(H37a,H37b), C38A(H38a,
 H38b), C39A(H39a,H39b), C40A(H40a,H40b), C25(H25c,H25d), C26(H26c,H26d),
 C27(H27c,H27d), C28(H28c,H28d), C29(H29c,H29d), C30(H30c,H30d), C31(H31c,H31d),
  C32(H32c,H32d), C33(H33c,H33d), C34(H34c,H34d), C35(H35c,H35d), C36(H36c,
 H36d), C37(H37c,H37d), C38(H38c,H38d), C39(H39c,H39d), C40(H40c,H40d)
5.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C7(H7a,
 H7b,H7c), C8(H8a,H8b,H8c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,
 H12b,H12c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c),
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C22(H22a,H22b,
 H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Si1 Si 0.95005(3) 0.36092(2) 0.67301(3) 0.01883(14) Uani 1 1 d . . . . .
N1 N 1.000000 0.36139(8) 0.750000 0.0193(5) Uani 1 2 d S T P . .
C1 C 0.95731(11) 0.29805(8) 0.61420(12) 0.0283(4) Uani 1 1 d . . . . .
C2 C 0.92559(13) 0.25566(8) 0.66114(15) 0.0376(5) Uani 1 1 d . . . . .
H2A H 0.945883 0.254328 0.713449 0.056 Uiso 1 1 calc R U . . .
H2B H 0.932898 0.223973 0.634293 0.056 Uiso 1 1 calc R U . . .
H2C H 0.877761 0.261667 0.665589 0.056 Uiso 1 1 calc R U . . .
C3 C 1.02997(12) 0.28313(9) 0.60351(13) 0.0335(5) Uani 1 1 d . . . . .
H3A H 1.052626 0.308600 0.572739 0.050 Uiso 1 1 calc R U . . .
H3B H 1.032025 0.251161 0.576158 0.050 Uiso 1 1 calc R U . . .
H3C H 1.051819 0.280085 0.654787 0.050 Uiso 1 1 calc R U . . .
C4 C 0.92413(13) 0.29776(10) 0.53277(14) 0.0398(6) Uani 1 1 d . . . . .
H4A H 0.878152 0.309379 0.536849 0.060 Uiso 1 1 calc R U . . .
H4B H 0.924455 0.263876 0.511698 0.060 Uiso 1 1 calc R U . . .
H4C H 0.948628 0.319855 0.497878 0.060 Uiso 1 1 calc R U . . .
C5 C 0.97018(11) 0.41623(8) 0.60112(12) 0.0266(4) Uani 1 1 d . . . . .
C6 C 1.03335(13) 0.40513(10) 0.55527(14) 0.0369(5) Uani 1 1 d . . . . .
H6A H 1.069485 0.396551 0.591753 0.055 Uiso 1 1 calc R U . . .
H6B H 1.045838 0.434566 0.525044 0.055 Uiso 1 1 calc R U . . .
H6C H 1.025142 0.377186 0.519682 0.055 Uiso 1 1 calc R U . . .
C7 C 0.91536(12) 0.42843(9) 0.54041(13) 0.0339(5) Uani 1 1 d . . . . .
H7A H 0.903581 0.398248 0.511273 0.051 Uiso 1 1 calc R U . . .
H7B H 0.931571 0.453753 0.504163 0.051 Uiso 1 1 calc R U . . .
H7C H 0.876058 0.441040 0.567208 0.051 Uiso 1 1 calc R U . . .
C8 C 0.98437(12) 0.46409(8) 0.64663(13) 0.0317(5) Uani 1 1 d . . . . .
H8A H 0.944816 0.473659 0.675843 0.048 Uiso 1 1 calc R U . . .
H8B H 0.995820 0.490709 0.610081 0.048 Uiso 1 1 calc R U . . .
H8C H 1.021559 0.458574 0.683117 0.048 Uiso 1 1 calc R U . . .
C9 C 0.85615(10) 0.36814(8) 0.70374(14) 0.0284(4) Uani 1 1 d . . . . .
C10 C 0.80242(12) 0.35569(10) 0.64217(16) 0.0390(6) Uani 1 1 d . . . . .
H10A H 0.808761 0.376452 0.595806 0.058 Uiso 1 1 calc R U . . .
H10B H 0.758416 0.362143 0.663828 0.058 Uiso 1 1 calc R U . . .
H10C H 0.805819 0.320537 0.627623 0.058 Uiso 1 1 calc R U . . .
C11 C 0.84418(11) 0.42175(9) 0.73108(14) 0.0336(5) Uani 1 1 d . . . . .
H11A H 0.879154 0.431394 0.768460 0.050 Uiso 1 1 calc R U . . .
H11B H 0.800831 0.423887 0.756274 0.050 Uiso 1 1 calc R U . . .
H11C H 0.844929 0.444171 0.685971 0.050 Uiso 1 1 calc R U . . .
C12 C 0.84197(11) 0.33604(9) 0.77630(15) 0.0358(5) Uani 1 1 d . . . . .
H12A H 0.845946 0.300772 0.762685 0.054 Uiso 1 1 calc R U . . .
H12B H 0.796869 0.342786 0.794435 0.054 Uiso 1 1 calc R U . . .
H12C H 0.874068 0.344163 0.817906 0.054 Uiso 1 1 calc R U . . .
Si2 Si 0.53163(3) 0.62058(2) 0.33948(3) 0.01956(14) Uani 1 1 d . . . . .
N2 N 0.500000 0.62020(8) 0.250000 0.0205(5) Uani 1 2 d S T P . .
C13 C 0.59599(11) 0.56608(8) 0.35521(12) 0.0283(4) Uani 1 1 d . . . . .
C14 C 0.66119(12) 0.57737(10) 0.31258(14) 0.0361(5) Uani 1 1 d . . . . .
H14A H 0.651501 0.584025 0.257309 0.054 Uiso 1 1 calc R U . . .
H14B H 0.691042 0.548686 0.317055 0.054 Uiso 1 1 calc R U . . .
H14C H 0.682515 0.606571 0.336247 0.054 Uiso 1 1 calc R U . . .
C15 C 0.56928(13) 0.51809(8) 0.31738(13) 0.0338(5) Uani 1 1 d . . . . .
H15A H 0.530523 0.506410 0.346201 0.051 Uiso 1 1 calc R U . . .
H15B H 0.603946 0.492507 0.318834 0.051 Uiso 1 1 calc R U . . .
H15C H 0.556331 0.524779 0.263001 0.051 Uiso 1 1 calc R U . . .
C16 C 0.61511(12) 0.55402(9) 0.44058(13) 0.0320(5) Uani 1 1 d . . . . .
H16A H 0.632266 0.584063 0.466214 0.048 Uiso 1 1 calc R U . . .
H16B H 0.649407 0.528144 0.441580 0.048 Uiso 1 1 calc R U . . .
H16C H 0.575831 0.542173 0.468232 0.048 Uiso 1 1 calc R U . . .
C17 C 0.46176(11) 0.61320(8) 0.41892(12) 0.0250(4) Uani 1 1 d . . . . .
C18 C 0.43681(12) 0.55900(9) 0.41815(13) 0.0336(5) Uani 1 1 d . . . . .
H18A H 0.425164 0.549308 0.364506 0.050 Uiso 1 1 calc R U . . .
H18B H 0.397512 0.556188 0.451074 0.050 Uiso 1 1 calc R U . . .
H18C H 0.471876 0.537041 0.438381 0.050 Uiso 1 1 calc R U . . .
C19 C 0.48159(12) 0.62544(9) 0.50392(12) 0.0320(5) Uani 1 1 d . . . . .
H19A H 0.520153 0.605323 0.519463 0.048 Uiso 1 1 calc R U . . .
H19B H 0.444348 0.617989 0.538328 0.048 Uiso 1 1 calc R U . . .
H19C H 0.492898 0.660801 0.508083 0.048 Uiso 1 1 calc R U . . .
C20 C 0.40142(11) 0.64508(9) 0.39680(13) 0.0319(5) Uani 1 1 d . . . . .
H20A H 0.413333 0.680353 0.400501 0.048 Uiso 1 1 calc R U . . .
H20B H 0.365009 0.637952 0.432582 0.048 Uiso 1 1 calc R U . . .
H20C H 0.387261 0.637365 0.343168 0.048 Uiso 1 1 calc R U . . .
C21 C 0.57879(11) 0.68342(8) 0.36217(12) 0.0266(4) Uani 1 1 d . . . . .
C22 C 0.62499(13) 0.68337(9) 0.43455(13) 0.0356(5) Uani 1 1 d . . . . .
H22A H 0.600101 0.672415 0.480276 0.053 Uiso 1 1 calc R U . . .
H22B H 0.642057 0.717047 0.443598 0.053 Uiso 1 1 calc R U . . .
H22C H 0.662211 0.660628 0.425858 0.053 Uiso 1 1 calc R U . . .
C23 C 0.52864(12) 0.72599(8) 0.37396(13) 0.0320(5) Uani 1 1 d . . . . .
H23A H 0.498646 0.727933 0.328507 0.048 Uiso 1 1 calc R U . . .
H23B H 0.552625 0.757518 0.379858 0.048 Uiso 1 1 calc R U . . .
H23C H 0.502764 0.719603 0.421016 0.048 Uiso 1 1 calc R U . . .
C24 C 0.62042(11) 0.69929(8) 0.29183(13) 0.0314(5) Uani 1 1 d . . . . .
H24A H 0.655918 0.674978 0.283605 0.047 Uiso 1 1 calc R U . . .
H24B H 0.639979 0.732078 0.301945 0.047 Uiso 1 1 calc R U . . .
H24C H 0.591904 0.700944 0.245053 0.047 Uiso 1 1 calc R U . . .
Li1 Li 0.7630(2) 0.62377(13) 0.7441(2) 0.0298(8) Uani 1 1 d . . . . .
O1A O 0.8828(9) 0.6064(7) 0.7558(10) 0.036(2) Uani 0.28(2) 1 d D U P A 2
O2A O 0.7806(9) 0.5566(9) 0.8238(14) 0.035(3) Uani 0.28(2) 1 d D U P A 2
O3A O 0.7089(14) 0.6416(7) 0.8636(15) 0.032(2) Uani 0.28(2) 1 d D U P A 2
O4A O 0.8138(9) 0.6910(10) 0.7947(13) 0.037(3) Uani 0.28(2) 1 d D U P A 2
O5A O 0.7998(8) 0.5730(6) 0.6442(9) 0.045(3) Uani 0.142(3) 1 d D U P A 2
O6A O 0.6789(8) 0.5674(6) 0.7156(9) 0.040(3) Uani 0.142(3) 1 d D U P A 2
O7A O 0.6746(8) 0.6676(6) 0.7117(9) 0.043(3) Uani 0.142(3) 1 d D U P A 2
O8A O 0.7966(9) 0.6741(6) 0.6385(10) 0.045(3) Uani 0.142(3) 1 d D U P A 2
C25A C 0.9006(11) 0.5709(8) 0.8130(11) 0.036(3) Uani 0.28(2) 1 d D U P A 2
H25A H 0.904872 0.586244 0.865357 0.044 Uiso 0.28(2) 1 calc R U P A 2
H25B H 0.942830 0.554115 0.799977 0.044 Uiso 0.28(2) 1 calc R U P A 2
C26A C 0.8442(10) 0.5359(9) 0.8093(17) 0.034(3) Uani 0.28(2) 1 d D U P A 2
H26A H 0.843146 0.520475 0.756773 0.041 Uiso 0.28(2) 1 calc R U P A 2
H26B H 0.852494 0.509034 0.847731 0.041 Uiso 0.28(2) 1 calc R U P A 2
C27A C 0.7635(12) 0.5641(13) 0.9030(15) 0.036(3) Uani 0.28(2) 1 d D U P A 2
H27A H 0.800367 0.580905 0.931407 0.043 Uiso 0.28(2) 1 calc R U P A 2
H27B H 0.754883 0.531818 0.928653 0.043 Uiso 0.28(2) 1 calc R U P A 2
C28A C 0.7029(14) 0.5956(8) 0.9042(17) 0.032(3) Uani 0.28(2) 1 d D U P A 2
H28A H 0.665518 0.576569 0.880773 0.039 Uiso 0.28(2) 1 calc R U P A 2
H28B H 0.691616 0.602634 0.959247 0.039 Uiso 0.28(2) 1 calc R U P A 2
C29A C 0.7376(13) 0.6821(8) 0.9045(13) 0.034(3) Uani 0.28(2) 1 d D U P A 2
H29A H 0.771396 0.670071 0.942553 0.041 Uiso 0.28(2) 1 calc R U P A 2
H29B H 0.703057 0.700550 0.933228 0.041 Uiso 0.28(2) 1 calc R U P A 2
C30A C 0.7688(11) 0.7148(9) 0.8459(13) 0.034(3) Uani 0.28(2) 1 d D U P A 2
H30A H 0.733144 0.730461 0.814031 0.041 Uiso 0.28(2) 1 calc R U P A 2
H30B H 0.792784 0.741720 0.873820 0.041 Uiso 0.28(2) 1 calc R U P A 2
C31A C 0.8787(10) 0.6852(8) 0.8250(12) 0.035(3) Uani 0.28(2) 1 d D U P A 2
H31A H 0.877803 0.669376 0.877219 0.042 Uiso 0.28(2) 1 calc R U P A 2
H31B H 0.901147 0.717876 0.829761 0.042 Uiso 0.28(2) 1 calc R U P A 2
C32A C 0.9131(9) 0.6533(8) 0.7689(11) 0.037(3) Uani 0.28(2) 1 d D U P A 2
H32A H 0.915597 0.671106 0.718376 0.044 Uiso 0.28(2) 1 calc R U P A 2
H32B H 0.959155 0.647823 0.787946 0.044 Uiso 0.28(2) 1 calc R U P A 2
C33A C 0.7507(9) 0.5426(7) 0.6078(11) 0.043(3) Uani 0.142(3) 1 d D U P A 2
H33A H 0.771367 0.512896 0.584188 0.052 Uiso 0.142(3) 1 calc R U P A 2
H33B H 0.727050 0.561423 0.566146 0.052 Uiso 0.142(3) 1 calc R U P A 2
C34A C 0.7029(12) 0.5275(8) 0.6711(14) 0.039(4) Uani 0.142(3) 1 d D U P A 2
H34A H 0.664725 0.510020 0.646623 0.047 Uiso 0.142(3) 1 calc R U P A 2
H34B H 0.725638 0.503694 0.706607 0.047 Uiso 0.142(3) 1 calc R U P A 2
C35A C 0.6214(8) 0.5889(6) 0.6809(10) 0.040(3) Uani 0.142(3) 1 d D U P A 2
H35A H 0.581564 0.568844 0.692967 0.047 Uiso 0.142(3) 1 calc R U P A 2
H35B H 0.626008 0.590665 0.623465 0.047 Uiso 0.142(3) 1 calc R U P A 2
C36A C 0.6155(9) 0.6401(6) 0.7149(13) 0.035(3) Uani 0.142(3) 1 d D U P A 2
H36A H 0.580085 0.658397 0.686266 0.042 Uiso 0.142(3) 1 calc R U P A 2
H36B H 0.601832 0.637283 0.770108 0.042 Uiso 0.142(3) 1 calc R U P A 2
C37A C 0.6735(9) 0.6900(7) 0.6368(10) 0.044(3) Uani 0.142(3) 1 d D U P A 2
H37A H 0.641201 0.717699 0.634118 0.053 Uiso 0.142(3) 1 calc R U P A 2
H37B H 0.662560 0.665418 0.595491 0.053 Uiso 0.142(3) 1 calc R U P A 2
C38A C 0.7441(8) 0.7087(8) 0.6295(15) 0.041(3) Uani 0.142(3) 1 d D U P A 2
H38A H 0.748267 0.724229 0.577401 0.049 Uiso 0.142(3) 1 calc R U P A 2
H38B H 0.750865 0.735243 0.668822 0.049 Uiso 0.142(3) 1 calc R U P A 2
C39A C 0.8066(11) 0.6504(7) 0.5659(10) 0.048(3) Uani 0.142(3) 1 d D U P A 2
H39A H 0.837821 0.669676 0.533375 0.057 Uiso 0.142(3) 1 calc R U P A 2
H39B H 0.764150 0.646300 0.536850 0.057 Uiso 0.142(3) 1 calc R U P A 2
C40A C 0.8360(13) 0.6004(7) 0.5886(14) 0.040(3) Uani 0.142(3) 1 d D U P A 2
H40A H 0.839917 0.580029 0.540743 0.048 Uiso 0.142(3) 1 calc R U P A 2
H40B H 0.881424 0.605966 0.609585 0.048 Uiso 0.142(3) 1 calc R U P A 2
O1 O 0.8944(3) 0.6201(3) 0.7600(3) 0.0323(11) Uani 0.72(2) 1 d D U P A 1
O2 O 0.7951(4) 0.5605(3) 0.8209(5) 0.0318(11) Uani 0.72(2) 1 d D U P A 1
O3 O 0.7074(5) 0.6320(3) 0.8685(6) 0.0343(13) Uani 0.72(2) 1 d D U P A 1
O4 O 0.8023(3) 0.6923(3) 0.8063(4) 0.0258(10) Uani 0.72(2) 1 d D U P A 1
O5 O 0.77979(13) 0.55657(9) 0.65009(14) 0.0371(6) Uani 0.858(3) 1 d D U P A 1
O6 O 0.66355(12) 0.58568(8) 0.72218(13) 0.0295(5) Uani 0.858(3) 1 d D U P A 1
O7 O 0.68622(12) 0.68432(8) 0.69805(14) 0.0298(5) Uani 0.858(3) 1 d D U P A 1
O8 O 0.80303(13) 0.65597(9) 0.62816(14) 0.0321(5) Uani 0.858(3) 1 d D U P A 1
C25 C 0.9110(4) 0.5841(3) 0.8172(4) 0.0337(13) Uani 0.72(2) 1 d D U P A 1
H25C H 0.908981 0.598834 0.870101 0.040 Uiso 0.72(2) 1 calc R U P A 1
H25D H 0.956527 0.571401 0.808895 0.040 Uiso 0.72(2) 1 calc R U P A 1
C26 C 0.8618(4) 0.5428(3) 0.8093(6) 0.0328(15) Uani 0.72(2) 1 d D U P A 1
H26C H 0.865042 0.527876 0.756642 0.039 Uiso 0.72(2) 1 calc R U P A 1
H26D H 0.872200 0.516659 0.848286 0.039 Uiso 0.72(2) 1 calc R U P A 1
C27 C 0.7774(4) 0.5620(5) 0.9007(6) 0.0363(14) Uani 0.72(2) 1 d D U P A 1
H27C H 0.809545 0.582583 0.930670 0.044 Uiso 0.72(2) 1 calc R U P A 1
H27D H 0.777616 0.528014 0.922875 0.044 Uiso 0.72(2) 1 calc R U P A 1
C28 C 0.7095(5) 0.5840(3) 0.9052(6) 0.0368(17) Uani 0.72(2) 1 d D U P A 1
H28C H 0.677156 0.561559 0.879061 0.044 Uiso 0.72(2) 1 calc R U P A 1
H28D H 0.696800 0.587196 0.960659 0.044 Uiso 0.72(2) 1 calc R U P A 1
C29 C 0.7326(5) 0.6713(3) 0.9152(5) 0.0378(15) Uani 0.72(2) 1 d D U P A 1
H29C H 0.770717 0.659667 0.947475 0.045 Uiso 0.72(2) 1 calc R U P A 1
H29D H 0.697803 0.684018 0.950297 0.045 Uiso 0.72(2) 1 calc R U P A 1
C30 C 0.7542(4) 0.7112(3) 0.8600(5) 0.0333(15) Uani 0.72(2) 1 d D U P A 1
H30C H 0.715140 0.723898 0.830550 0.040 Uiso 0.72(2) 1 calc R U P A 1
H30D H 0.773802 0.739152 0.890036 0.040 Uiso 0.72(2) 1 calc R U P A 1
C31 C 0.8672(3) 0.6921(3) 0.8388(4) 0.0294(12) Uani 0.72(2) 1 d D U P A 1
H31C H 0.868051 0.672535 0.887793 0.035 Uiso 0.72(2) 1 calc R U P A 1
H31D H 0.881227 0.726567 0.851202 0.035 Uiso 0.72(2) 1 calc R U P A 1
C32 C 0.9133(3) 0.6696(3) 0.7809(4) 0.0298(12) Uani 0.72(2) 1 d D U P A 1
H32C H 0.913795 0.690548 0.733257 0.036 Uiso 0.72(2) 1 calc R U P A 1
H32D H 0.958930 0.669187 0.803248 0.036 Uiso 0.72(2) 1 calc R U P A 1
C33 C 0.72431(19) 0.52434(13) 0.6546(2) 0.0393(9) Uani 0.858(3) 1 d D U P A 1
H33C H 0.728314 0.503730 0.702333 0.047 Uiso 0.858(3) 1 calc R U P A 1
H33D H 0.723852 0.501770 0.608885 0.047 Uiso 0.858(3) 1 calc R U P A 1
C34 C 0.65983(15) 0.55327(10) 0.65636(15) 0.0350(6) Uani 0.858(3) 1 d D U P A 1
H34C H 0.653985 0.572723 0.607653 0.042 Uiso 0.858(3) 1 calc R U P A 1
H34D H 0.621689 0.530278 0.661308 0.042 Uiso 0.858(3) 1 calc R U P A 1
C35 C 0.61022(15) 0.62028(13) 0.72501(19) 0.0321(7) Uani 0.858(3) 1 d D U P A 1
H35C H 0.604316 0.631689 0.779467 0.039 Uiso 0.858(3) 1 calc R U P A 1
H35D H 0.568571 0.603857 0.707569 0.039 Uiso 0.858(3) 1 calc R U P A 1
C36 C 0.62396(13) 0.66431(10) 0.67332(17) 0.0327(6) Uani 0.858(3) 1 d D U P A 1
H36C H 0.625866 0.653803 0.617963 0.039 Uiso 0.858(3) 1 calc R U P A 1
H36D H 0.588470 0.689543 0.678526 0.039 Uiso 0.858(3) 1 calc R U P A 1
C37 C 0.71717(17) 0.71534(11) 0.64250(19) 0.0337(7) Uani 0.858(3) 1 d D U P A 1
H37C H 0.747478 0.738817 0.669700 0.040 Uiso 0.858(3) 1 calc R U P A 1
H37D H 0.682942 0.735003 0.614212 0.040 Uiso 0.858(3) 1 calc R U P A 1
C38 C 0.75615(14) 0.68465(10) 0.58459(16) 0.0343(6) Uani 0.858(3) 1 d D U P A 1
H38C H 0.725896 0.662542 0.554562 0.041 Uiso 0.858(3) 1 calc R U P A 1
H38D H 0.779322 0.706680 0.547456 0.041 Uiso 0.858(3) 1 calc R U P A 1
C39 C 0.83614(18) 0.62017(13) 0.5829(2) 0.0372(8) Uani 0.858(3) 1 d D U P A 1
H39C H 0.879062 0.611603 0.608390 0.045 Uiso 0.858(3) 1 calc R U P A 1
H39D H 0.845568 0.634210 0.530742 0.045 Uiso 0.858(3) 1 calc R U P A 1
C40 C 0.79430(16) 0.57341(11) 0.57357(16) 0.0398(7) Uani 0.858(3) 1 d D U P A 1
H40C H 0.752731 0.580896 0.544339 0.048 Uiso 0.858(3) 1 calc R U P A 1
H40D H 0.819140 0.547648 0.544716 0.048 Uiso 0.858(3) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.6473(5) . ?
Si1 C1 1.974(2) . ?
Si1 C5 1.976(2) . ?
Si1 C9 1.978(2) . ?
C1 C2 1.538(3) . ?
C1 C3 1.530(3) . ?
C1 C4 1.538(3) . ?
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 C6 1.532(3) . ?
C5 C7 1.541(3) . ?
C5 C8 1.529(3) . ?
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 C10 1.537(3) . ?
C9 C11 1.535(3) . ?
C9 C12 1.542(3) . ?
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 . ?
Si2 N2 1.6511(5) . ?
Si2 C13 1.972(2) . ?
Si2 C17 1.979(2) . ?
Si2 C21 1.974(2) . ?
C13 C14 1.540(3) . ?
C13 C15 1.538(3) . ?
C13 C16 1.541(3) . ?
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 C18 1.541(3) . ?
C17 C19 1.539(3) . ?
C17 C20 1.530(3) . ?
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 C22 1.539(3) . ?
C21 C23 1.541(3) . ?
C21 C24 1.536(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Li1 O1A 2.461(17) . ?
Li1 O2A 2.29(2) . ?
Li1 O3A 2.38(3) . ?
Li1 O4A 2.25(3) . ?
Li1 O5A 2.317(18) . ?
Li1 O6A 2.320(16) . ?
Li1 O7A 2.199(18) . ?
Li1 O8A 2.36(2) . ?
Li1 O1 2.656(7) . ?
Li1 O2 2.239(10) . ?
Li1 O3 2.429(11) . ?
Li1 O4 2.266(9) . ?
Li1 O5 2.445(4) . ?
Li1 O6 2.276(4) . ?
Li1 O7 2.373(4) . ?
Li1 O8 2.318(5) . ?
O1A C25A 1.411(13) . ?
O1A C32A 1.417(11) . ?
O2A C26A 1.420(13) . ?
O2A C27A 1.418(13) . ?
O3A C28A 1.426(13) . ?
O3A C29A 1.414(13) . ?
O4A C30A 1.420(13) . ?
O4A C31A 1.407(13) . ?
O5A C33A 1.420(13) . ?
O5A C40A 1.414(14) . ?
O6A C34A 1.405(14) . ?
O6A C35A 1.417(13) . ?
O7A C36A 1.404(14) . ?
O7A C37A 1.416(13) . ?
O8A C38A 1.414(14) . ?
O8A C39A 1.413(13) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.474(12) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.485(13) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.479(13) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.469(13) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.514(14) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.501(13) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.513(14) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.517(14) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
O1 C25 1.415(6) . ?
O1 C32 1.430(5) . ?
O2 C26 1.440(6) . ?
O2 C27 1.417(6) . ?
O3 C28 1.438(7) . ?
O3 C29 1.414(7) . ?
O4 C30 1.436(6) . ?
O4 C31 1.413(6) . ?
O5 C33 1.416(4) . ?
O5 C40 1.420(4) . ?
O6 C34 1.425(3) . ?
O6 C35 1.422(4) . ?
O7 C36 1.423(3) . ?
O7 C37 1.415(4) . ?
O8 C38 1.422(3) . ?
O8 C39 1.409(4) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.492(6) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.491(7) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.497(7) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.496(6) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.514(5) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.506(4) . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.516(4) . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.520(5) . ?
C40 H40C 0.9900 . ?
C40 H40D 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
N1 Si1 C1 111.47(10) . . ?
N1 Si1 C5 111.38(9) . . ?
N1 Si1 C9 111.22(7) . . ?
C1 Si1 C5 108.05(9) . . ?
C1 Si1 C9 107.28(10) . . ?
C5 Si1 C9 107.23(9) . . ?
Si1 N1 Si1 179.13(15) 2_756 . ?
C2 C1 Si1 109.53(15) . . ?
C2 C1 C4 106.9(2) . . ?
C3 C1 Si1 111.27(15) . . ?
C3 C1 C2 105.80(19) . . ?
C3 C1 C4 107.15(19) . . ?
C4 C1 Si1 115.61(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 110.54(15) . . ?
C6 C5 C7 106.72(18) . . ?
C7 C5 Si1 115.42(15) . . ?
C8 C5 Si1 110.77(14) . . ?
C8 C5 C6 105.91(19) . . ?
C8 C5 C7 106.96(18) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si1 117.55(17) . . ?
C10 C9 C12 107.12(19) . . ?
C11 C9 Si1 109.11(15) . . ?
C11 C9 C10 107.56(19) . . ?
C11 C9 C12 104.39(19) . . ?
C12 C9 Si1 110.29(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 Si2 C13 111.53(9) . . ?
N2 Si2 C17 111.58(7) . . ?
N2 Si2 C21 111.49(10) . . ?
C13 Si2 C17 107.65(9) . . ?
C13 Si2 C21 107.20(10) . . ?
C21 Si2 C17 107.14(9) . . ?
Si2 N2 Si2 179.31(16) 2_655 . ?
C14 C13 Si2 110.57(15) . . ?
C14 C13 C16 106.68(19) . . ?
C15 C13 Si2 109.90(15) . . ?
C15 C13 C14 105.15(19) . . ?
C15 C13 C16 107.72(18) . . ?
C16 C13 Si2 116.20(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si2 108.87(14) . . ?
C19 C17 Si2 116.75(15) . . ?
C19 C17 C18 106.90(17) . . ?
C20 C17 Si2 110.04(14) . . ?
C20 C17 C18 105.66(18) . . ?
C20 C17 C19 108.02(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si2 116.20(15) . . ?
C22 C21 C23 106.56(18) . . ?
C23 C21 Si2 110.34(15) . . ?
C24 C21 Si2 110.44(14) . . ?
C24 C21 C22 107.52(18) . . ?
C24 C21 C23 105.13(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2A Li1 O1A 70.0(5) . . ?
O2A Li1 O3A 73.5(8) . . ?
O2A Li1 O5A 85.8(7) . . ?
O2A Li1 O6A 73.5(7) . . ?
O2A Li1 O8A 149.8(7) . . ?
O3A Li1 O1A 115.3(8) . . ?
O4A Li1 O1A 71.4(6) . . ?
O4A Li1 O2A 109.8(8) . . ?
O4A Li1 O3A 73.5(7) . . ?
O4A Li1 O5A 127.7(7) . . ?
O4A Li1 O6A 159.1(7) . . ?
O4A Li1 O8A 72.6(7) . . ?
O5A Li1 O1A 68.1(6) . . ?
O5A Li1 O3A 155.2(6) . . ?
O5A Li1 O6A 72.5(6) . . ?
O5A Li1 O8A 71.1(6) . . ?
O6A Li1 O1A 127.2(6) . . ?
O6A Li1 O3A 88.4(7) . . ?
O6A Li1 O8A 115.4(6) . . ?
O7A Li1 O1A 155.6(6) . . ?
O7A Li1 O2A 133.8(7) . . ?
O7A Li1 O3A 74.4(8) . . ?
O7A Li1 O4A 91.6(7) . . ?
O7A Li1 O5A 113.3(6) . . ?
O7A Li1 O6A 73.2(6) . . ?
O7A Li1 O8A 74.8(6) . . ?
O8A Li1 O1A 83.2(6) . . ?
O8A Li1 O3A 132.9(6) . . ?
O2 Li1 O1 68.4(2) . . ?
O2 Li1 O3 71.8(3) . . ?
O2 Li1 O4 104.2(3) . . ?
O2 Li1 O5 77.5(3) . . ?
O2 Li1 O6 90.1(2) . . ?
O2 Li1 O7 153.8(3) . . ?
O2 Li1 O8 133.3(3) . . ?
O3 Li1 O1 112.5(3) . . ?
O3 Li1 O5 135.5(2) . . ?
O4 Li1 O1 69.0(2) . . ?
O4 Li1 O3 71.0(2) . . ?
O4 Li1 O5 149.3(3) . . ?
O4 Li1 O6 138.1(2) . . ?
O4 Li1 O7 79.6(2) . . ?
O4 Li1 O8 88.6(2) . . ?
O5 Li1 O1 83.9(2) . . ?
O6 Li1 O1 150.8(2) . . ?
O6 Li1 O3 76.8(2) . . ?
O6 Li1 O5 71.80(13) . . ?
O6 Li1 O7 71.69(14) . . ?
O6 Li1 O8 109.98(17) . . ?
O7 Li1 O1 134.7(2) . . ?
O7 Li1 O3 85.5(3) . . ?
O7 Li1 O5 112.54(17) . . ?
O8 Li1 O1 75.26(17) . . ?
O8 Li1 O3 152.3(3) . . ?
O8 Li1 O5 70.16(13) . . ?
O8 Li1 O7 72.05(13) . . ?
C25A O1A Li1 115.1(12) . . ?
C25A O1A C32A 112.9(13) . . ?
C32A O1A Li1 105.3(10) . . ?
C26A O2A Li1 109.7(15) . . ?
C27A O2A Li1 114.8(18) . . ?
C27A O2A C26A 117.0(19) . . ?
C28A O3A Li1 106.7(16) . . ?
C29A O3A Li1 113.1(16) . . ?
C29A O3A C28A 118(2) . . ?
C30A O4A Li1 108.0(14) . . ?
C31A O4A Li1 118.0(16) . . ?
C31A O4A C30A 114.8(17) . . ?
C33A O5A Li1 115.8(12) . . ?
C40A O5A Li1 111.1(14) . . ?
C40A O5A C33A 111.4(18) . . ?
C34A O6A Li1 110.9(14) . . ?
C34A O6A C35A 111.7(17) . . ?
C35A O6A Li1 114.3(11) . . ?
C36A O7A Li1 113.1(13) . . ?
C36A O7A C37A 104.8(16) . . ?
C37A O7A Li1 117.3(13) . . ?
C38A O8A Li1 103.9(14) . . ?
C39A O8A Li1 117.5(13) . . ?
C39A O8A C38A 108.4(18) . . ?
O1A C25A H25A 111.3 . . ?
O1A C25A H25B 111.3 . . ?
O1A C25A C26A 102.4(16) . . ?
H25A C25A H25B 109.2 . . ?
C26A C25A H25A 111.3 . . ?
C26A C25A H25B 111.3 . . ?
O2A C26A C25A 115.9(18) . . ?
O2A C26A H26A 108.3 . . ?
O2A C26A H26B 108.3 . . ?
C25A C26A H26A 108.3 . . ?
C25A C26A H26B 108.3 . . ?
H26A C26A H26B 107.4 . . ?
O2A C27A H27A 110.2 . . ?
O2A C27A H27B 110.2 . . ?
O2A C27A C28A 108(2) . . ?
H27A C27A H27B 108.5 . . ?
C28A C27A H27A 110.2 . . ?
C28A C27A H27B 110.2 . . ?
O3A C28A C27A 114(3) . . ?
O3A C28A H28A 108.7 . . ?
O3A C28A H28B 108.7 . . ?
C27A C28A H28A 108.7 . . ?
C27A C28A H28B 108.7 . . ?
H28A C28A H28B 107.6 . . ?
O3A C29A H29A 110.3 . . ?
O3A C29A H29B 110.3 . . ?
O3A C29A C30A 107.2(18) . . ?
H29A C29A H29B 108.5 . . ?
C30A C29A H29A 110.3 . . ?
C30A C29A H29B 110.3 . . ?
O4A C30A C29A 116(2) . . ?
O4A C30A H30A 108.4 . . ?
O4A C30A H30B 108.4 . . ?
C29A C30A H30A 108.4 . . ?
C29A C30A H30B 108.4 . . ?
H30A C30A H30B 107.5 . . ?
O4A C31A H31A 110.7 . . ?
O4A C31A H31B 110.7 . . ?
O4A C31A C32A 105.4(15) . . ?
H31A C31A H31B 108.8 . . ?
C32A C31A H31A 110.7 . . ?
C32A C31A H31B 110.7 . . ?
O1A C32A C31A 114.7(16) . . ?
O1A C32A H32A 108.6 . . ?
O1A C32A H32B 108.6 . . ?
C31A C32A H32A 108.6 . . ?
C31A C32A H32B 108.6 . . ?
H32A C32A H32B 107.6 . . ?
O5A C33A H33A 110.4 . . ?
O5A C33A H33B 110.4 . . ?
O5A C33A C34A 106.5(16) . . ?
H33A C33A H33B 108.6 . . ?
C34A C33A H33A 110.4 . . ?
C34A C33A H33B 110.4 . . ?
O6A C34A C33A 114.2(18) . . ?
O6A C34A H34A 108.7 . . ?
O6A C34A H34B 108.7 . . ?
C33A C34A H34A 108.7 . . ?
C33A C34A H34B 108.7 . . ?
H34A C34A H34B 107.6 . . ?
O6A C35A H35A 110.5 . . ?
O6A C35A H35B 110.5 . . ?
O6A C35A C36A 106.3(14) . . ?
H35A C35A H35B 108.7 . . ?
C36A C35A H35A 110.5 . . ?
C36A C35A H35B 110.5 . . ?
O7A C36A C35A 113.3(17) . . ?
O7A C36A H36A 108.9 . . ?
O7A C36A H36B 108.9 . . ?
C35A C36A H36A 108.9 . . ?
C35A C36A H36B 108.9 . . ?
H36A C36A H36B 107.7 . . ?
O7A C37A H37A 111.3 . . ?
O7A C37A H37B 111.3 . . ?
O7A C37A C38A 102.2(15) . . ?
H37A C37A H37B 109.2 . . ?
C38A C37A H37A 111.3 . . ?
C38A C37A H37B 111.3 . . ?
O8A C38A C37A 118.2(18) . . ?
O8A C38A H38A 107.7 . . ?
O8A C38A H38B 107.7 . . ?
C37A C38A H38A 107.7 . . ?
C37A C38A H38B 107.7 . . ?
H38A C38A H38B 107.1 . . ?
O8A C39A H39A 111.1 . . ?
O8A C39A H39B 111.1 . . ?
O8A C39A C40A 103.5(16) . . ?
H39A C39A H39B 109.0 . . ?
C40A C39A H39A 111.1 . . ?
C40A C39A H39B 111.1 . . ?
O5A C40A C39A 115.7(19) . . ?
O5A C40A H40A 108.4 . . ?
O5A C40A H40B 108.4 . . ?
C39A C40A H40A 108.4 . . ?
C39A C40A H40B 108.4 . . ?
H40A C40A H40B 107.4 . . ?
C25 O1 Li1 108.8(4) . . ?
C25 O1 C32 113.9(4) . . ?
C32 O1 Li1 104.7(4) . . ?
C26 O2 Li1 115.6(5) . . ?
C27 O2 Li1 118.1(7) . . ?
C27 O2 C26 112.8(7) . . ?
C28 O3 Li1 106.8(6) . . ?
C29 O3 Li1 113.5(6) . . ?
C29 O3 C28 114.5(7) . . ?
C30 O4 Li1 110.8(5) . . ?
C31 O4 Li1 119.9(5) . . ?
C31 O4 C30 112.1(5) . . ?
C33 O5 Li1 107.5(2) . . ?
C33 O5 C40 114.6(3) . . ?
C40 O5 Li1 113.8(2) . . ?
C34 O6 Li1 116.3(2) . . ?
C35 O6 Li1 111.3(2) . . ?
C35 O6 C34 113.3(2) . . ?
C36 O7 Li1 114.01(18) . . ?
C37 O7 Li1 109.7(2) . . ?
C37 O7 C36 114.6(2) . . ?
C38 O8 Li1 114.6(2) . . ?
C39 O8 Li1 112.8(2) . . ?
C39 O8 C38 113.4(3) . . ?
O1 C25 H25C 110.3 . . ?
O1 C25 H25D 110.3 . . ?
O1 C25 C26 107.2(5) . . ?
H25C C25 H25D 108.5 . . ?
C26 C25 H25C 110.3 . . ?
C26 C25 H25D 110.3 . . ?
O2 C26 C25 111.1(6) . . ?
O2 C26 H26C 109.4 . . ?
O2 C26 H26D 109.4 . . ?
C25 C26 H26C 109.4 . . ?
C25 C26 H26D 109.4 . . ?
H26C C26 H26D 108.0 . . ?
O2 C27 H27C 110.2 . . ?
O2 C27 H27D 110.2 . . ?
O2 C27 C28 107.7(7) . . ?
H27C C27 H27D 108.5 . . ?
C28 C27 H27C 110.2 . . ?
C28 C27 H27D 110.2 . . ?
O3 C28 C27 110.8(9) . . ?
O3 C28 H28C 109.5 . . ?
O3 C28 H28D 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C27 C28 H28D 109.5 . . ?
H28C C28 H28D 108.1 . . ?
O3 C29 H29C 110.4 . . ?
O3 C29 H29D 110.4 . . ?
O3 C29 C30 106.4(6) . . ?
H29C C29 H29D 108.6 . . ?
C30 C29 H29C 110.4 . . ?
C30 C29 H29D 110.4 . . ?
O4 C30 C29 110.8(7) . . ?
O4 C30 H30C 109.5 . . ?
O4 C30 H30D 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C29 C30 H30D 109.5 . . ?
H30C C30 H30D 108.1 . . ?
O4 C31 H31C 110.0 . . ?
O4 C31 H31D 110.0 . . ?
O4 C31 C32 108.6(5) . . ?
H31C C31 H31D 108.4 . . ?
C32 C31 H31C 110.0 . . ?
C32 C31 H31D 110.0 . . ?
O1 C32 C31 112.1(5) . . ?
O1 C32 H32C 109.2 . . ?
O1 C32 H32D 109.2 . . ?
C31 C32 H32C 109.2 . . ?
C31 C32 H32D 109.2 . . ?
H32C C32 H32D 107.9 . . ?
O5 C33 H33C 109.4 . . ?
O5 C33 H33D 109.4 . . ?
O5 C33 C34 111.3(3) . . ?
H33C C33 H33D 108.0 . . ?
C34 C33 H33C 109.4 . . ?
C34 C33 H33D 109.4 . . ?
O6 C34 C33 107.1(2) . . ?
O6 C34 H34C 110.3 . . ?
O6 C34 H34D 110.3 . . ?
C33 C34 H34C 110.3 . . ?
C33 C34 H34D 110.3 . . ?
H34C C34 H34D 108.6 . . ?
O6 C35 H35C 109.6 . . ?
O6 C35 H35D 109.6 . . ?
O6 C35 C36 110.5(2) . . ?
H35C C35 H35D 108.1 . . ?
C36 C35 H35C 109.6 . . ?
C36 C35 H35D 109.6 . . ?
O7 C36 C35 106.9(2) . . ?
O7 C36 H36C 110.3 . . ?
O7 C36 H36D 110.3 . . ?
C35 C36 H36C 110.3 . . ?
C35 C36 H36D 110.3 . . ?
H36C C36 H36D 108.6 . . ?
O7 C37 H37C 109.5 . . ?
O7 C37 H37D 109.5 . . ?
O7 C37 C38 110.8(2) . . ?
H37C C37 H37D 108.1 . . ?
C38 C37 H37C 109.5 . . ?
C38 C37 H37D 109.5 . . ?
O8 C38 C37 107.3(2) . . ?
O8 C38 H38C 110.3 . . ?
O8 C38 H38D 110.3 . . ?
C37 C38 H38C 110.3 . . ?
C37 C38 H38D 110.3 . . ?
H38C C38 H38D 108.5 . . ?
O8 C39 H39C 109.4 . . ?
O8 C39 H39D 109.4 . . ?
O8 C39 C40 110.9(3) . . ?
H39C C39 H39D 108.0 . . ?
C40 C39 H39C 109.4 . . ?
C40 C39 H39D 109.4 . . ?
O5 C40 C39 106.7(3) . . ?
O5 C40 H40C 110.4 . . ?
O5 C40 H40D 110.4 . . ?
C39 C40 H40C 110.4 . . ?
C39 C40 H40D 110.4 . . ?
H40C C40 H40D 108.6 . . ?

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 O1A C25A C26A 34.8(18) . . . . ?
Li1 O1A C32A C31A 43.4(16) . . . . ?
Li1 O2A C26A C25A 53(2) . . . . ?
Li1 O2A C27A C28A 37(3) . . . . ?
Li1 O3A C28A C27A 44(3) . . . . ?
Li1 O3A C29A C30A 27(2) . . . . ?
Li1 O4A C30A C29A 51(2) . . . . ?
Li1 O4A C31A C32A 42(2) . . . . ?
Li1 O5A C33A C34A -35(2) . . . . ?
Li1 O5A C40A C39A -43(3) . . . . ?
Li1 O6A C34A C33A -41(2) . . . . ?
Li1 O6A C35A C36A -32.9(18) . . . . ?
Li1 O7A C36A C35A -43(2) . . . . ?
Li1 O7A C37A C38A -41.0(18) . . . . ?
Li1 O8A C38A C37A -41(2) . . . . ?
Li1 O8A C39A C40A -36(2) . . . . ?
Li1 O1 C25 C26 35.6(6) . . . . ?
Li1 O1 C32 C31 41.8(5) . . . . ?
Li1 O2 C26 C25 55.1(8) . . . . ?
Li1 O2 C27 C28 37.1(10) . . . . ?
Li1 O3 C28 C27 46.3(9) . . . . ?
Li1 O3 C29 C30 32.6(9) . . . . ?
Li1 O4 C30 C29 54.0(7) . . . . ?
Li1 O4 C31 C32 44.8(7) . . . . ?
Li1 O5 C33 C34 45.0(3) . . . . ?
Li1 O5 C40 C39 35.4(3) . . . . ?
Li1 O6 C34 C33 40.9(3) . . . . ?
Li1 O6 C35 C36 50.8(3) . . . . ?
Li1 O7 C36 C35 33.5(3) . . . . ?
Li1 O7 C37 C38 45.6(3) . . . . ?
Li1 O8 C38 C37 39.7(3) . . . . ?
Li1 O8 C39 C40 49.8(3) . . . . ?
O1A C25A C26A O2A -59(3) . . . . ?
O2A C27A C28A O3A -56(3) . . . . ?
O3A C29A C30A O4A -53(3) . . . . ?
O4A C31A C32A O1A -58(2) . . . . ?
O5A C33A C34A O6A 51(3) . . . . ?
O6A C35A C36A O7A 50(2) . . . . ?
O7A C37A C38A O8A 56(3) . . . . ?
O8A C39A C40A O5A 52(3) . . . . ?
C25A O1A C32A C31A -83(2) . . . . ?
C26A O2A C27A C28A 168(2) . . . . ?
C27A O2A C26A C25A -80(3) . . . . ?
C28A O3A C29A C30A 152(2) . . . . ?
C29A O3A C28A C27A -85(3) . . . . ?
C30A O4A C31A C32A 171.2(19) . . . . ?
C31A O4A C30A C29A -83(3) . . . . ?
C32A O1A C25A C26A 155.7(16) . . . . ?
C33A O5A C40A C39A 88(2) . . . . ?
C34A O6A C35A C36A -159.8(17) . . . . ?
C35A O6A C34A C33A 87(2) . . . . ?
C36A O7A C37A C38A -167.3(16) . . . . ?
C37A O7A C36A C35A 86(2) . . . . ?
C38A O8A C39A C40A -153.4(18) . . . . ?
C39A O8A C38A C37A 84(2) . . . . ?
C40A O5A C33A C34A -163.5(18) . . . . ?
O1 C25 C26 O2 -59.7(8) . . . . ?
O2 C27 C28 O3 -56.0(12) . . . . ?
O3 C29 C30 O4 -57.2(9) . . . . ?
O4 C31 C32 O1 -58.6(8) . . . . ?
O5 C33 C34 O6 -58.0(3) . . . . ?
O6 C35 C36 O7 -55.6(3) . . . . ?
O7 C37 C38 O8 -57.3(3) . . . . ?
O8 C39 C40 O5 -56.3(4) . . . . ?
C25 O1 C32 C31 -76.9(7) . . . . ?
C26 O2 C27 C28 176.3(8) . . . . ?
C27 O2 C26 C25 -85.1(10) . . . . ?
C28 O3 C29 C30 155.7(8) . . . . ?
C29 O3 C28 C27 -80.2(11) . . . . ?
C30 O4 C31 C32 177.1(6) . . . . ?
C31 O4 C30 C29 -82.7(9) . . . . ?
C32 O1 C25 C26 151.9(6) . . . . ?
C33 O5 C40 C39 159.7(3) . . . . ?
C34 O6 C35 C36 -82.4(3) . . . . ?
C35 O6 C34 C33 171.6(3) . . . . ?
C36 O7 C37 C38 -84.1(3) . . . . ?
C37 O7 C36 C35 161.1(2) . . . . ?
C38 O8 C39 C40 -82.5(3) . . . . ?
C39 O8 C38 C37 171.1(3) . . . . ?
C40 O5 C33 C34 -82.5(3) . . . . ?

_olex2_date_sample_data_collection 2021-11-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_hasj211027d
_database_code_depnum_ccdc_archive 'CCDC 2321305'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H42 Cs N Si2'
_chemical_formula_sum            'C18 H42 Cs N Si2'
_chemical_formula_weight         461.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H42CsNSi2
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   14.3530(4)
_cell_length_b                   17.6841(7)
_cell_length_c                   8.9669(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2275.98(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5346
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      29.3660
_cell_measurement_theta_min      2.8470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 2 0.1649
1 -1 -2 0.1220
-1 2 0 0.0989
-1 5 -12 0.1295
-7 -10 -11 0.1061
-6 0 12 0.1461
17 14 1 0.1067
1 0 0 0.0802
-1 0 0 0.0560
2 -2 1 0.1114
16 -15 -3 0.1196
1 -2 1 0.1073
0 -2 1 0.0891
4 -23 -3 0.1319
-1 -2 1 0.0627
9 22 0 0.1196
-7 -21 -5 0.0974
-2 -1 -2 0.0900
-20 -4 0 0.0502
-2 1 2 0.1377
-2 25 1 0.1025

_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.136
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0046 0.9976 1.9982 -0.0146 -0.0298 -0.1672
1.0046 -0.9976 -1.9982 0.0146 0.0298 0.1672
-1.0029 1.9980 0.0000 -0.0186 -0.0909 -0.0160
-1.1233 5.3569 -12.3214 -0.0880 -0.3646 0.9270
-6.8206 -9.8258 -10.7958 -0.5468 0.1300 0.8271
-6.1465 0.0268 12.0447 -0.1750 0.0430 -0.9836
16.7752 13.7601 1.0401 0.9725 -0.2327 -0.0084
0.9995 0.0008 0.0002 0.0461 0.0160 0.0077
-0.9995 -0.0008 -0.0002 -0.0461 -0.0160 -0.0077
2.0007 -1.9977 0.9994 0.0735 0.1188 -0.0540
15.5004 -15.1548 -2.7158 0.4804 0.7841 0.3929
1.0012 -1.9985 0.9992 0.0275 0.1027 -0.0617
0.0017 -1.9993 0.9989 -0.0186 0.0867 -0.0694
4.0835 -23.4451 -3.4857 -0.1672 0.9016 0.3990
-0.9978 -2.0001 0.9987 -0.0647 0.0706 -0.0771
9.0562 22.2815 0.0340 0.7256 -0.6877 -0.0248
-7.1883 -21.4945 -4.5455 -0.6691 0.6348 0.3866
-1.9939 -1.0001 -1.9989 -0.1236 -0.0183 0.1441
-20.0035 -3.7566 -0.0171 -0.9738 -0.1813 -0.1372
-2.0041 0.9968 1.9980 -0.0607 -0.0458 -0.1748
-1.5080 24.8291 0.7289 0.2803 -0.9446 -0.1706

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10789
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.718
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  63.00   1.00    7.00    --  -10.86  38.00-180.00   98
  2  ω     -2.00  84.00   1.00    7.00    --   11.80  57.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0460781000
_diffrn_orient_matrix_UB_12      0.0138238000
_diffrn_orient_matrix_UB_13      0.0089549000
_diffrn_orient_matrix_UB_21      0.0160821000
_diffrn_orient_matrix_UB_22      -0.0374169000
_diffrn_orient_matrix_UB_23      0.0118567000
_diffrn_orient_matrix_UB_31      0.0076978000
_diffrn_orient_matrix_UB_32      -0.0041216000
_diffrn_orient_matrix_UB_33      -0.0777279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2439
_reflns_number_total             2888
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+1.0776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cs1 Cs 0.79348(2) 0.750000 0.750000 0.02405(6) Uani 1 2 d S T P . .
Si1 Si 0.54994(3) 0.66154(3) 0.71432(5) 0.01494(10) Uani 1 1 d . . . . .
N1 N 0.58327(14) 0.750000 0.750000 0.0160(4) Uani 1 2 d S T P . .
C1 C 0.62849(12) 0.59306(10) 0.82325(19) 0.0204(4) Uani 1 1 d . . . . .
H1 H 0.693553 0.606691 0.793756 0.025 Uiso 1 1 calc R U . . .
C2 C 0.62458(14) 0.60533(12) 0.9923(2) 0.0335(5) Uani 1 1 d . . . . .
H2A H 0.676000 0.578001 1.039882 0.050 Uiso 1 1 calc R U . . .
H2B H 0.565124 0.586406 1.030937 0.050 Uiso 1 1 calc R U . . .
H2C H 0.630119 0.659443 1.014171 0.050 Uiso 1 1 calc R U . . .
C3 C 0.61921(15) 0.50818(11) 0.7881(3) 0.0340(5) Uani 1 1 d . . . . .
H3A H 0.625681 0.500227 0.680455 0.051 Uiso 1 1 calc R U . . .
H3B H 0.557961 0.490168 0.820841 0.051 Uiso 1 1 calc R U . . .
H3C H 0.668073 0.480122 0.840691 0.051 Uiso 1 1 calc R U . . .
C4 C 0.42078(12) 0.64069(10) 0.75121(18) 0.0183(4) Uani 1 1 d . . . . .
H4 H 0.385622 0.676939 0.686716 0.022 Uiso 1 1 calc R U . . .
C5 C 0.38906(13) 0.65779(11) 0.9113(2) 0.0268(4) Uani 1 1 d . . . . .
H5A H 0.320839 0.658923 0.915175 0.040 Uiso 1 1 calc R U . . .
H5B H 0.413764 0.706995 0.942372 0.040 Uiso 1 1 calc R U . . .
H5C H 0.412339 0.618378 0.978477 0.040 Uiso 1 1 calc R U . . .
C6 C 0.38621(13) 0.56184(11) 0.7055(2) 0.0296(4) Uani 1 1 d . . . . .
H6A H 0.403292 0.552069 0.601449 0.044 Uiso 1 1 calc R U . . .
H6B H 0.318305 0.559537 0.716033 0.044 Uiso 1 1 calc R U . . .
H6C H 0.414959 0.523600 0.769825 0.044 Uiso 1 1 calc R U . . .
C7 C 0.56906(13) 0.63116(10) 0.51079(19) 0.0224(4) Uani 1 1 d . . . . .
H7 H 0.558242 0.575345 0.506399 0.027 Uiso 1 1 calc R U . . .
C8 C 0.50032(14) 0.66775(11) 0.40125(19) 0.0263(4) Uani 1 1 d . . . . .
H8A H 0.436404 0.655518 0.431183 0.039 Uiso 1 1 calc R U . . .
H8B H 0.511862 0.648362 0.300552 0.039 Uiso 1 1 calc R U . . .
H8C H 0.508807 0.722739 0.402101 0.039 Uiso 1 1 calc R U . . .
C9 C 0.66846(14) 0.64502(13) 0.4567(2) 0.0353(5) Uani 1 1 d . . . . .
H9A H 0.681913 0.699337 0.459447 0.053 Uiso 1 1 calc R U . . .
H9B H 0.674982 0.626460 0.354224 0.053 Uiso 1 1 calc R U . . .
H9C H 0.712303 0.618172 0.521604 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N1 3.017(2) . ?
Si1 N1 1.6668(8) . ?
Si1 C1 1.9214(17) . ?
Si1 C4 1.9189(18) . ?
Si1 C7 1.9222(17) . ?
C1 H1 1.0000 . ?
C1 C2 1.532(3) . ?
C1 C3 1.540(3) . ?
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 H4 1.0000 . ?
C4 C5 1.536(2) . ?
C4 C6 1.536(2) . ?
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 H7 1.0000 . ?
C7 C8 1.535(2) . ?
C7 C9 1.527(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 Si1 C1 109.00(8) . . ?
N1 Si1 C4 115.12(9) . . ?
N1 Si1 C7 113.80(7) . . ?
C1 Si1 C7 102.87(8) . . ?
C4 Si1 C1 110.99(8) . . ?
C4 Si1 C7 104.35(8) . . ?
Si1 N1 Cs1 106.68(7) 4_566 . ?
Si1 N1 Cs1 106.68(7) . . ?
Si1 N1 Si1 146.64(14) . 4_566 ?
Si1 C1 H1 105.2 . . ?
C2 C1 Si1 113.09(12) . . ?
C2 C1 H1 105.2 . . ?
C2 C1 C3 109.71(16) . . ?
C3 C1 Si1 117.37(13) . . ?
C3 C1 H1 105.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 105.3 . . ?
C5 C4 Si1 114.18(12) . . ?
C5 C4 H4 105.3 . . ?
C6 C4 Si1 116.14(12) . . ?
C6 C4 H4 105.3 . . ?
C6 C4 C5 109.42(15) . . ?
Cs1 C5 H5A 66.0 6_557 . ?
Cs1 C5 H5B 60.7 6_557 . ?
Cs1 C5 H5C 86.3 6_557 . ?
C4 C5 Cs1 163.98(13) . 6_557 ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 106.9 . . ?
C8 C7 Si1 113.45(12) . . ?
C8 C7 H7 106.9 . . ?
C9 C7 Si1 112.98(13) . . ?
C9 C7 H7 106.9 . . ?
C9 C7 C8 109.24(15) . . ?
Cs1 C8 H8A 54.3 6_556 . ?
Cs1 C8 H8B 86.2 6_556 . ?
Cs1 C8 H8C 72.7 6_556 . ?
C7 C8 Cs1 161.50(12) . 6_556 ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Si1 C4 C5 Cs1 94.6(4) . . . 6_557 ?
Si1 C7 C8 Cs1 -31.1(5) . . . 6_556 ?
C1 Si1 N1 Cs1 41.32(6) . . . . ?
C1 Si1 N1 Si1 -138.68(6) . . . 4_566 ?
C4 Si1 N1 Cs1 166.76(6) . . . . ?
C4 Si1 N1 Si1 -13.24(6) . . . 4_566 ?
C6 C4 C5 Cs1 -133.3(4) . . . 6_557 ?
C7 Si1 N1 Cs1 -72.84(7) . . . . ?
C7 Si1 N1 Si1 107.16(7) . . . 4_566 ?
C9 C7 C8 Cs1 -158.1(3) . . . 6_556 ?

_olex2_date_sample_data_collection 2021-10-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.034
_oxdiff_exptl_absorpt_empirical_full_min 0.968
####################################################################### 
# 
# 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_hasj201211b
_database_code_depnum_ccdc_archive 'CCDC 2321297'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H78 Cs N Si2'
_chemical_formula_sum            'C45 H78 Cs N Si2'
_chemical_formula_weight         822.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H78 Cs1 N1 Si2'
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.2860(4)
_cell_length_b                   14.13261(17)
_cell_length_c                   17.3397(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.967(2)
_cell_angle_gamma                90
_cell_volume                     4542.57(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39712
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.1880
_cell_measurement_theta_min      2.5060
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 19 3 0.2255
8 16 -15 0.2332
20 1 -23 0.2045
21 -7 -21 0.1463
14 -17 -10 0.2626
-8 -16 15 0.2678
-18 -5 23 0.2114
-20 0 23 0.1774
-20 9 19 0.1857
-19 -4 -9 0.1667
6 18 -12 0.2391
18 15 -1 0.2278
-20 -12 -2 0.1876
-1 -10 -19 0.1579
5 19 3 0.2314
-3 -16 -11 0.2059
0 -5 -22 0.1620
27 -7 -9 0.1696
28 3 -15 0.1535
-27 -4 15 0.1892
-26 8 8 0.1705
20 -4 9 0.1813
24 8 0 0.1737
4 1 21 0.1727

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.334
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.2476 18.8486 3.4764 0.1525 0.6330 -0.7590
8.3258 15.6414 -15.1104 -0.0369 -0.1596 -0.9865
20.0672 0.7996 -22.8636 -0.2026 -0.8489 -0.4882
20.6116 -6.6125 -20.7528 -0.2309 -0.9654 -0.1208
14.1503 -16.7622 -9.7569 -0.1962 -0.8166 0.5429
-8.3042 -15.6544 15.0909 0.0367 0.1585 0.9867
-18.3469 -5.1291 22.5193 0.1717 0.7208 0.6716
-20.3770 0.4721 22.7448 0.2096 0.8781 0.4300
-19.9237 9.4538 18.9353 0.2326 0.9717 -0.0400
-19.4538 -3.9141 -9.0217 -0.9719 0.2326 -0.0358
6.3280 17.5458 -11.5606 0.0611 -0.0160 -0.9980
18.2430 14.6900 -1.3556 0.7387 -0.1777 -0.6502
-19.8737 -11.7269 -2.3323 -0.8718 0.2093 0.4430
-1.2865 -9.7886 -18.9913 -0.8781 -0.4775 0.0321
4.6144 19.1585 3.3656 0.5705 0.3091 -0.7609
-3.4558 -16.4610 -11.0986 -0.7689 -0.4174 0.4843
-0.0239 -5.3921 -21.5042 -0.8587 -0.4673 -0.2103
26.6119 -7.2495 -8.5116 0.3778 -0.9108 0.1665
27.5591 2.8470 -14.6036 0.3520 -0.8468 -0.3989
-26.8965 -4.3648 15.1393 -0.3375 0.8116 0.4768
-25.9268 8.2992 7.6013 -0.3727 0.8989 -0.2304
19.7877 -4.0943 8.5869 0.8363 -0.3988 0.3762
23.7846 8.0625 0.2348 0.8547 -0.4065 -0.3227
4.3769 0.7590 20.5459 0.8801 0.2608 0.3968

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.528
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  30.00   1.00   12.00    --  -14.29 -99.00  90.00   45
  2  ω    -79.00 -33.00   1.00   12.00    --  -14.29 133.00 176.00   46
  3  ω   -105.00 -58.00   1.00   12.00    --  -14.29 178.00 -60.00   47
  4  ω    -77.00 107.00   1.00   12.00    --   15.15   0.00 -90.00  184
  5  ω   -107.00 -61.00   1.00   12.00    --  -14.29-178.00  90.00   46
  6  ω    -15.00  30.00   1.00   12.00    --  -14.29 -99.00-150.00   45
  7  ω    -42.00  22.00   1.00   12.00    --  -14.29 -77.00  30.00   64
  8  ω    -50.00  21.00   1.00   12.00    --  -14.29  77.00 120.00   71
  9  ω    -50.00  10.00   1.00   12.00    --  -14.29  77.00 -90.00   60
 10  ω    -43.00 100.00   1.00   12.00    --   15.15  19.00  60.00  143
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0300782000
_diffrn_orient_matrix_UB_12      0.0162402000
_diffrn_orient_matrix_UB_13      0.0358266000
_diffrn_orient_matrix_UB_21      -0.0236456000
_diffrn_orient_matrix_UB_22      0.0188384000
_diffrn_orient_matrix_UB_23      0.0170336000
_diffrn_orient_matrix_UB_31      0.0010052000
_diffrn_orient_matrix_UB_32      -0.0435960000
_diffrn_orient_matrix_UB_33      0.0207114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10143
_reflns_number_total             11623
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         11623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+2.4761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C7(H7a,
 H7b,H7c), C8(H8a,H8b,H8c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,
 H12b,H12c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c),
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C22(H22a,H22b,
 H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C31(H31a,H31b,H31c), C38(H38a,
 H38b,H38c), C45(H45a,H45b,H45c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cs1 Cs 0.24760(2) 0.55458(2) 0.77110(2) 0.01753(3) Uani 1 1 d . . . . .
Si1 Si 0.35657(2) 0.15791(3) 0.79412(3) 0.01133(8) Uani 1 1 d . . . . .
Si2 Si 0.18319(2) 0.15109(3) 0.67046(3) 0.01170(8) Uani 1 1 d . . . . .
N1 N 0.26963(7) 0.15690(9) 0.73233(8) 0.0132(2) Uani 1 1 d . . . . .
C1 C 0.40420(8) 0.26994(10) 0.77172(9) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.35545(9) 0.35652(10) 0.76006(10) 0.0189(3) Uani 1 1 d . . . . .
H2A H 0.348079 0.367307 0.811824 0.028 Uiso 1 1 calc R U . . .
H2B H 0.308777 0.345267 0.712959 0.028 Uiso 1 1 calc R U . . .
H2C H 0.378346 0.412280 0.747930 0.028 Uiso 1 1 calc R U . . .
C3 C 0.47930(9) 0.29483(11) 0.83952(10) 0.0193(3) Uani 1 1 d . . . . .
H3A H 0.475358 0.309593 0.892703 0.029 Uiso 1 1 calc R U . . .
H3B H 0.498503 0.349873 0.821072 0.029 Uiso 1 1 calc R U . . .
H3C H 0.511831 0.240860 0.847913 0.029 Uiso 1 1 calc R U . . .
C4 C 0.41194(10) 0.26015(12) 0.68738(11) 0.0238(4) Uani 1 1 d . . . . .
H4A H 0.448115 0.211692 0.692794 0.036 Uiso 1 1 calc R U . . .
H4B H 0.427176 0.320836 0.672669 0.036 Uiso 1 1 calc R U . . .
H4C H 0.365447 0.241672 0.642983 0.036 Uiso 1 1 calc R U . . .
C5 C 0.37434(8) 0.16204(10) 0.91439(9) 0.0149(3) Uani 1 1 d . . . . .
C6 C 0.35688(9) 0.26068(11) 0.93887(10) 0.0192(3) Uani 1 1 d . . . . .
H6A H 0.392096 0.306622 0.936241 0.029 Uiso 1 1 calc R U . . .
H6B H 0.359115 0.258661 0.996374 0.029 Uiso 1 1 calc R U . . .
H6C H 0.308321 0.279536 0.899572 0.029 Uiso 1 1 calc R U . . .
C7 C 0.45138(9) 0.13746(11) 0.97693(10) 0.0203(3) Uani 1 1 d . . . . .
H7A H 0.462279 0.071809 0.968150 0.031 Uiso 1 1 calc R U . . .
H7B H 0.455249 0.145044 1.034799 0.031 Uiso 1 1 calc R U . . .
H7C H 0.485726 0.179862 0.967727 0.031 Uiso 1 1 calc R U . . .
C8 C 0.32323(9) 0.09390(12) 0.93240(10) 0.0217(3) Uani 1 1 d . . . . .
H8A H 0.273180 0.109197 0.895358 0.032 Uiso 1 1 calc R U . . .
H8B H 0.330056 0.100330 0.991444 0.032 Uiso 1 1 calc R U . . .
H8C H 0.333872 0.028715 0.921882 0.032 Uiso 1 1 calc R U . . .
C9 C 0.40581(9) 0.04568(11) 0.77604(10) 0.0184(3) Uani 1 1 d . . . . .
C10 C 0.48866(9) 0.05127(12) 0.81142(12) 0.0242(4) Uani 1 1 d . . . . .
H10A H 0.502845 0.102059 0.782793 0.036 Uiso 1 1 calc R U . . .
H10B H 0.507907 -0.009114 0.801886 0.036 Uiso 1 1 calc R U . . .
H10C H 0.507985 0.064421 0.872108 0.036 Uiso 1 1 calc R U . . .
C11 C 0.38730(10) -0.04320(11) 0.81422(12) 0.0247(4) Uani 1 1 d . . . . .
H11A H 0.407849 -0.037556 0.875855 0.037 Uiso 1 1 calc R U . . .
H11B H 0.407468 -0.099068 0.798186 0.037 Uiso 1 1 calc R U . . .
H11C H 0.334782 -0.049692 0.792977 0.037 Uiso 1 1 calc R U . . .
C12 C 0.37891(9) 0.02510(12) 0.68115(11) 0.0242(4) Uani 1 1 d . . . . .
H12A H 0.326272 0.018683 0.656582 0.036 Uiso 1 1 calc R U . . .
H12B H 0.400645 -0.033826 0.672825 0.036 Uiso 1 1 calc R U . . .
H12C H 0.392658 0.077306 0.653513 0.036 Uiso 1 1 calc R U . . .
C13 C 0.12742(8) 0.24167(11) 0.70666(10) 0.0177(3) Uani 1 1 d . . . . .
C14 C 0.16955(9) 0.33513(11) 0.73132(11) 0.0222(3) Uani 1 1 d . . . . .
H14A H 0.219431 0.322180 0.770502 0.033 Uiso 1 1 calc R U . . .
H14B H 0.146825 0.376804 0.758604 0.033 Uiso 1 1 calc R U . . .
H14C H 0.169274 0.366021 0.680589 0.033 Uiso 1 1 calc R U . . .
C15 C 0.12157(9) 0.20731(13) 0.78784(11) 0.0249(4) Uani 1 1 d . . . . .
H15A H 0.090405 0.151367 0.775247 0.037 Uiso 1 1 calc R U . . .
H15B H 0.100911 0.257675 0.809978 0.037 Uiso 1 1 calc R U . . .
H15C H 0.169681 0.191003 0.830005 0.037 Uiso 1 1 calc R U . . .
C16 C 0.05040(9) 0.26572(13) 0.64312(12) 0.0259(4) Uani 1 1 d . . . . .
H16A H 0.052435 0.296030 0.593303 0.039 Uiso 1 1 calc R U . . .
H16B H 0.027891 0.308935 0.669497 0.039 Uiso 1 1 calc R U . . .
H16C H 0.021875 0.207489 0.626138 0.039 Uiso 1 1 calc R U . . .
C17 C 0.16425(8) 0.18144(11) 0.55268(10) 0.0175(3) Uani 1 1 d . . . . .
C18 C 0.17502(10) 0.28772(12) 0.54259(10) 0.0240(4) Uani 1 1 d . . . . .
H18A H 0.137156 0.323677 0.550978 0.036 Uiso 1 1 calc R U . . .
H18B H 0.172441 0.299857 0.485782 0.036 Uiso 1 1 calc R U . . .
H18C H 0.222341 0.307332 0.584563 0.036 Uiso 1 1 calc R U . . .
C19 C 0.08876(9) 0.15446(12) 0.48735(10) 0.0215(3) Uani 1 1 d . . . . .
H19A H 0.082706 0.085666 0.487324 0.032 Uiso 1 1 calc R U . . .
H19B H 0.083387 0.175227 0.431176 0.032 Uiso 1 1 calc R U . . .
H19C H 0.052063 0.185311 0.501899 0.032 Uiso 1 1 calc R U . . .
C20 C 0.21937(9) 0.13151(12) 0.52656(10) 0.0225(3) Uani 1 1 d . . . . .
H20A H 0.268288 0.149884 0.565132 0.034 Uiso 1 1 calc R U . . .
H20B H 0.211007 0.150006 0.468858 0.034 Uiso 1 1 calc R U . . .
H20C H 0.213931 0.062814 0.529052 0.034 Uiso 1 1 calc R U . . .
C21 C 0.14292(8) 0.02468(11) 0.67190(10) 0.0175(3) Uani 1 1 d . . . . .
C22 C 0.17363(10) -0.01312(12) 0.76269(11) 0.0247(4) Uani 1 1 d . . . . .
H22A H 0.226442 -0.010930 0.786068 0.037 Uiso 1 1 calc R U . . .
H22B H 0.157782 -0.078617 0.762754 0.037 Uiso 1 1 calc R U . . .
H22C H 0.156261 0.026048 0.797220 0.037 Uiso 1 1 calc R U . . .
C23 C 0.16680(10) -0.04643(11) 0.62117(12) 0.0245(4) Uani 1 1 d . . . . .
H23A H 0.142949 -0.031309 0.560923 0.037 Uiso 1 1 calc R U . . .
H23B H 0.153453 -0.110582 0.630856 0.037 Uiso 1 1 calc R U . . .
H23C H 0.219221 -0.042728 0.639393 0.037 Uiso 1 1 calc R U . . .
C24 C 0.06030(9) 0.01837(12) 0.63768(11) 0.0224(3) Uani 1 1 d . . . . .
H24A H 0.043155 0.057807 0.672253 0.034 Uiso 1 1 calc R U . . .
H24B H 0.046022 -0.047496 0.639816 0.034 Uiso 1 1 calc R U . . .
H24C H 0.039037 0.040765 0.579161 0.034 Uiso 1 1 calc R U . . .
C25 C 0.19377(9) 0.60598(12) 0.54315(11) 0.0224(3) Uani 1 1 d . . . . .
C26 C 0.20124(10) 0.69550(12) 0.57906(11) 0.0245(4) Uani 1 1 d . . . . .
H26 H 0.159860 0.734519 0.565181 0.029 Uiso 1 1 calc R U . . .
C27 C 0.26780(10) 0.72887(12) 0.63464(11) 0.0266(4) Uani 1 1 d . . . . .
H27 H 0.271813 0.790166 0.658619 0.032 Uiso 1 1 calc R U . . .
C28 C 0.32853(10) 0.67266(13) 0.65519(11) 0.0268(4) Uani 1 1 d . . . . .
H28 H 0.374444 0.695625 0.692573 0.032 Uiso 1 1 calc R U . . .
C29 C 0.32198(10) 0.58289(13) 0.62100(12) 0.0260(4) Uani 1 1 d . . . . .
H29 H 0.363389 0.543796 0.635513 0.031 Uiso 1 1 calc R U . . .
C30 C 0.25545(10) 0.55006(12) 0.56588(12) 0.0237(4) Uani 1 1 d . . . . .
H30 H 0.251564 0.488215 0.542978 0.028 Uiso 1 1 calc R U . . .
C31 C 0.12217(11) 0.57017(15) 0.48086(13) 0.0369(5) Uani 1 1 d . . . . .
H31A H 0.106069 0.517864 0.506078 0.055 Uiso 1 1 calc R U . . .
H31B H 0.127103 0.547826 0.429958 0.055 Uiso 1 1 calc R U . . .
H31C H 0.086638 0.621461 0.465908 0.055 Uiso 1 1 calc R U . . .
C32 C 0.36204(9) 0.70326(11) 0.93980(11) 0.0231(3) Uani 1 1 d . . . . .
C33 C 0.34964(11) 0.62428(13) 0.98131(11) 0.0292(4) Uani 1 1 d . . . . .
H33 H 0.321325 0.630681 1.013215 0.035 Uiso 1 1 calc R U . . .
C34 C 0.37879(12) 0.53665(13) 0.97575(12) 0.0338(5) Uani 1 1 d . . . . .
H34 H 0.370108 0.483145 1.003466 0.041 Uiso 1 1 calc R U . . .
C35 C 0.42010(10) 0.52782(13) 0.93010(12) 0.0307(4) Uani 1 1 d . . . . .
H35 H 0.440069 0.468071 0.926368 0.037 Uiso 1 1 calc R U . . .
C36 C 0.43295(10) 0.60611(13) 0.88913(12) 0.0308(4) Uani 1 1 d . . . . .
H36 H 0.461893 0.600030 0.857935 0.037 Uiso 1 1 calc R U . . .
C37 C 0.40327(10) 0.69238(13) 0.89433(11) 0.0273(4) Uani 1 1 d . . . . .
H37 H 0.411552 0.745415 0.865791 0.033 Uiso 1 1 calc R U . . .
C38 C 0.33125(11) 0.79858(13) 0.94738(13) 0.0330(4) Uani 1 1 d . . . . .
H38A H 0.297320 0.790647 0.974112 0.049 Uiso 1 1 calc R U . . .
H38B H 0.306000 0.826056 0.891065 0.049 Uiso 1 1 calc R U . . .
H38C H 0.370493 0.840784 0.981885 0.049 Uiso 1 1 calc R U . . .
C39 C 0.06287(9) 0.62882(12) 0.71020(11) 0.0224(3) Uani 1 1 d . . . . .
C40 C 0.09840(10) 0.71225(12) 0.74534(12) 0.0274(4) Uani 1 1 d . . . . .
H40 H 0.094375 0.765129 0.709880 0.033 Uiso 1 1 calc R U . . .
C41 C 0.13935(11) 0.71969(14) 0.83068(13) 0.0336(4) Uani 1 1 d . . . . .
H41 H 0.163310 0.777427 0.853527 0.040 Uiso 1 1 calc R U . . .
C42 C 0.14583(11) 0.64366(16) 0.88332(13) 0.0364(5) Uani 1 1 d . . . . .
H42 H 0.174065 0.648837 0.942268 0.044 Uiso 1 1 calc R U . . .
C43 C 0.11087(11) 0.56009(14) 0.84945(13) 0.0329(4) Uani 1 1 d . . . . .
H43 H 0.115192 0.507368 0.885173 0.040 Uiso 1 1 calc R U . . .
C44 C 0.06961(9) 0.55286(12) 0.76377(12) 0.0253(4) Uani 1 1 d . . . . .
H44 H 0.045503 0.495149 0.741157 0.030 Uiso 1 1 calc R U . . .
C45 C 0.01700(11) 0.62148(16) 0.61718(13) 0.0388(5) Uani 1 1 d . . . . .
H45A H 0.021142 0.557633 0.597542 0.058 Uiso 1 1 calc R U . . .
H45B H 0.033413 0.667859 0.586794 0.058 Uiso 1 1 calc R U . . .
H45C H -0.033451 0.634166 0.606539 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 C25 3.7197(17) . ?
Cs1 C26 3.6599(17) . ?
Cs1 C27 3.5527(17) . ?
Cs1 C28 3.4928(17) . ?
Cs1 C29 3.5215(17) . ?
Cs1 C30 3.6265(17) . ?
Cs1 C32 3.5840(16) . ?
Cs1 C33 3.5230(18) . ?
Cs1 C34 3.4737(18) . ?
Cs1 C35 3.4859(18) . ?
Cs1 C36 3.5504(19) . ?
Cs1 C37 3.5845(18) . ?
Cs1 C39 3.6117(16) . ?
Cs1 C40 3.6370(17) . ?
Cs1 C41 3.6302(19) . ?
Cs1 C42 3.5915(19) . ?
Cs1 C43 3.5507(18) . ?
Cs1 C44 3.5611(16) . ?
Si1 N1 1.6503(13) . ?
Si1 C1 1.9738(15) . ?
Si1 C5 1.9677(15) . ?
Si1 C9 1.9663(16) . ?
Si2 N1 1.6444(13) . ?
Si2 C13 1.9722(15) . ?
Si2 C17 1.9660(16) . ?
Si2 C21 1.9689(16) . ?
C1 C2 1.534(2) . ?
C1 C3 1.540(2) . ?
C1 C4 1.539(2) . ?
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 C6 1.540(2) . ?
C5 C7 1.537(2) . ?
C5 C8 1.537(2) . ?
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 C10 1.539(2) . ?
C9 C11 1.536(2) . ?
C9 C12 1.536(2) . ?
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 1.537(2) . ?
C13 C15 1.539(2) . ?
C13 C16 1.540(2) . ?
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 C18 1.538(2) . ?
C17 C19 1.538(2) . ?
C17 C20 1.538(2) . ?
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 C22 1.535(2) . ?
C21 C23 1.538(2) . ?
C21 C24 1.537(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.391(2) . ?
C25 C30 1.394(2) . ?
C25 C31 1.503(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.405(2) . ?
C32 C37 1.371(3) . ?
C32 C38 1.513(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(3) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.387(2) . ?
C39 C44 1.390(2) . ?
C39 C45 1.503(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C26 Cs1 C25 21.71(4) . . ?
C27 Cs1 C25 38.77(4) . . ?
C27 Cs1 C26 22.07(4) . . ?
C27 Cs1 C30 45.23(4) . . ?
C27 Cs1 C32 85.72(4) . . ?
C27 Cs1 C37 73.04(4) . . ?
C27 Cs1 C39 89.46(4) . . ?
C27 Cs1 C40 78.98(4) . . ?
C27 Cs1 C41 89.46(4) . . ?
C27 Cs1 C42 111.41(5) . . ?
C27 Cs1 C44 111.75(4) . . ?
C28 Cs1 C25 45.49(4) . . ?
C28 Cs1 C26 39.07(4) . . ?
C28 Cs1 C27 22.66(4) . . ?
C28 Cs1 C29 22.75(4) . . ?
C28 Cs1 C30 39.25(4) . . ?
C28 Cs1 C32 83.66(4) . . ?
C28 Cs1 C33 104.23(4) . . ?
C28 Cs1 C36 66.32(5) . . ?
C28 Cs1 C37 64.99(4) . . ?
C28 Cs1 C39 111.55(4) . . ?
C28 Cs1 C40 101.47(4) . . ?
C28 Cs1 C41 109.68(4) . . ?
C28 Cs1 C42 130.72(5) . . ?
C28 Cs1 C43 146.36(4) . . ?
C28 Cs1 C44 133.59(4) . . ?
C29 Cs1 C25 38.87(4) . . ?
C29 Cs1 C26 45.14(4) . . ?
C29 Cs1 C27 39.56(4) . . ?
C29 Cs1 C30 22.19(4) . . ?
C29 Cs1 C32 101.93(4) . . ?
C29 Cs1 C33 119.00(5) . . ?
C29 Cs1 C36 74.42(5) . . ?
C29 Cs1 C37 80.83(4) . . ?
C29 Cs1 C39 117.13(4) . . ?
C29 Cs1 C40 115.13(4) . . ?
C29 Cs1 C41 128.88(4) . . ?
C29 Cs1 C42 150.91(4) . . ?
C29 Cs1 C43 156.37(4) . . ?
C29 Cs1 C44 135.00(4) . . ?
C30 Cs1 C25 21.84(4) . . ?
C30 Cs1 C26 38.22(4) . . ?
C30 Cs1 C40 104.85(4) . . ?
C30 Cs1 C41 124.28(4) . . ?
C32 Cs1 C25 124.47(4) . . ?
C32 Cs1 C26 105.39(4) . . ?
C32 Cs1 C30 122.62(4) . . ?
C32 Cs1 C37 22.06(4) . . ?
C32 Cs1 C39 108.63(4) . . ?
C32 Cs1 C40 88.39(4) . . ?
C32 Cs1 C41 69.94(4) . . ?
C32 Cs1 C42 71.13(5) . . ?
C33 Cs1 C25 147.17(4) . . ?
C33 Cs1 C26 127.95(4) . . ?
C33 Cs1 C27 108.48(4) . . ?
C33 Cs1 C30 141.13(4) . . ?
C33 Cs1 C32 22.78(4) . . ?
C33 Cs1 C36 46.10(5) . . ?
C33 Cs1 C37 39.30(4) . . ?
C33 Cs1 C39 108.97(4) . . ?
C33 Cs1 C40 93.76(4) . . ?
C33 Cs1 C41 72.24(5) . . ?
C33 Cs1 C42 64.33(5) . . ?
C33 Cs1 C43 79.63(5) . . ?
C33 Cs1 C44 101.53(5) . . ?
C34 Cs1 C25 150.71(5) . . ?
C34 Cs1 C26 140.92(5) . . ?
C34 Cs1 C27 118.89(5) . . ?
C34 Cs1 C28 106.17(5) . . ?
C34 Cs1 C29 112.51(5) . . ?
C34 Cs1 C30 132.87(5) . . ?
C34 Cs1 C32 40.14(4) . . ?
C34 Cs1 C33 22.95(4) . . ?
C34 Cs1 C35 22.74(5) . . ?
C34 Cs1 C36 39.97(5) . . ?
C34 Cs1 C37 46.12(4) . . ?
C34 Cs1 C39 126.39(5) . . ?
C34 Cs1 C40 115.10(5) . . ?
C34 Cs1 C41 93.28(5) . . ?
C34 Cs1 C42 80.94(5) . . ?
C34 Cs1 C43 90.24(5) . . ?
C34 Cs1 C44 112.39(5) . . ?
C35 Cs1 C25 128.95(4) . . ?
C35 Cs1 C26 125.66(4) . . ?
C35 Cs1 C27 104.58(5) . . ?
C35 Cs1 C28 87.22(5) . . ?
C35 Cs1 C29 90.17(5) . . ?
C35 Cs1 C30 110.12(5) . . ?
C35 Cs1 C32 46.27(4) . . ?
C35 Cs1 C33 39.90(5) . . ?
C35 Cs1 C36 22.85(5) . . ?
C35 Cs1 C37 39.58(4) . . ?
C35 Cs1 C39 148.40(4) . . ?
C35 Cs1 C40 132.97(4) . . ?
C35 Cs1 C41 111.94(5) . . ?
C35 Cs1 C42 102.88(5) . . ?
C35 Cs1 C43 112.89(5) . . ?
C35 Cs1 C44 134.83(5) . . ?
C36 Cs1 C25 110.95(4) . . ?
C36 Cs1 C26 103.50(4) . . ?
C36 Cs1 C27 81.95(5) . . ?
C36 Cs1 C30 96.37(4) . . ?
C36 Cs1 C32 39.29(4) . . ?
C36 Cs1 C37 22.28(4) . . ?
C36 Cs1 C39 147.04(4) . . ?
C36 Cs1 C40 125.36(4) . . ?
C36 Cs1 C41 109.00(4) . . ?
C36 Cs1 C42 108.85(5) . . ?
C36 Cs1 C43 125.73(5) . . ?
C36 Cs1 C44 147.46(5) . . ?
C37 Cs1 C25 109.55(4) . . ?
C37 Cs1 C26 94.89(4) . . ?
C37 Cs1 C30 102.43(4) . . ?
C37 Cs1 C39 125.07(4) . . ?
C37 Cs1 C40 103.18(4) . . ?
C37 Cs1 C41 88.25(4) . . ?
C37 Cs1 C42 92.73(5) . . ?
C39 Cs1 C25 79.09(4) . . ?
C39 Cs1 C26 73.93(4) . . ?
C39 Cs1 C30 99.91(4) . . ?
C39 Cs1 C40 22.06(4) . . ?
C39 Cs1 C41 38.80(4) . . ?
C40 Cs1 C25 83.07(4) . . ?
C40 Cs1 C26 70.21(4) . . ?
C41 Cs1 C25 103.09(4) . . ?
C41 Cs1 C26 86.99(4) . . ?
C41 Cs1 C40 21.82(4) . . ?
C42 Cs1 C25 121.47(4) . . ?
C42 Cs1 C26 108.08(4) . . ?
C42 Cs1 C30 143.31(4) . . ?
C42 Cs1 C39 45.57(4) . . ?
C42 Cs1 C40 38.64(4) . . ?
C42 Cs1 C41 22.04(5) . . ?
C43 Cs1 C25 117.68(4) . . ?
C43 Cs1 C26 112.60(4) . . ?
C43 Cs1 C27 123.99(4) . . ?
C43 Cs1 C30 136.74(5) . . ?
C43 Cs1 C32 91.29(5) . . ?
C43 Cs1 C37 113.32(5) . . ?
C43 Cs1 C39 39.33(4) . . ?
C43 Cs1 C40 45.01(4) . . ?
C43 Cs1 C41 38.75(4) . . ?
C43 Cs1 C42 22.27(5) . . ?
C43 Cs1 C44 22.40(5) . . ?
C44 Cs1 C25 96.18(4) . . ?
C44 Cs1 C26 95.12(4) . . ?
C44 Cs1 C30 114.39(4) . . ?
C44 Cs1 C32 110.14(4) . . ?
C44 Cs1 C37 131.29(4) . . ?
C44 Cs1 C39 22.33(4) . . ?
C44 Cs1 C40 38.61(4) . . ?
C44 Cs1 C41 44.99(4) . . ?
C44 Cs1 C42 39.10(5) . . ?
N1 Si1 C1 111.02(6) . . ?
N1 Si1 C5 112.07(6) . . ?
N1 Si1 C9 111.57(7) . . ?
C5 Si1 C1 106.93(6) . . ?
C9 Si1 C1 107.14(7) . . ?
C9 Si1 C5 107.86(7) . . ?
N1 Si2 C13 110.95(6) . . ?
N1 Si2 C17 111.93(6) . . ?
N1 Si2 C21 112.03(7) . . ?
C17 Si2 C13 107.08(7) . . ?
C17 Si2 C21 107.70(7) . . ?
C21 Si2 C13 106.88(7) . . ?
Si2 N1 Si1 177.62(9) . . ?
C2 C1 Si1 108.96(10) . . ?
C2 C1 C3 107.66(12) . . ?
C2 C1 C4 104.80(13) . . ?
C3 C1 Si1 116.40(10) . . ?
C4 C1 Si1 111.21(10) . . ?
C4 C1 C3 107.14(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 110.82(10) . . ?
C7 C5 Si1 115.92(11) . . ?
C7 C5 C6 106.98(13) . . ?
C7 C5 C8 106.95(13) . . ?
C8 C5 Si1 110.39(10) . . ?
C8 C5 C6 105.16(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si1 115.99(11) . . ?
C11 C9 Si1 111.22(11) . . ?
C11 C9 C10 106.78(13) . . ?
C11 C9 C12 105.31(13) . . ?
C12 C9 Si1 109.94(11) . . ?
C12 C9 C10 106.97(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si2 108.68(10) . . ?
C14 C13 C15 104.93(13) . . ?
C14 C13 C16 107.30(13) . . ?
C15 C13 Si2 110.71(11) . . ?
C15 C13 C16 106.94(13) . . ?
C16 C13 Si2 117.52(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si2 110.76(11) . . ?
C19 C17 Si2 115.29(11) . . ?
C19 C17 C18 107.66(13) . . ?
C19 C17 C20 107.16(13) . . ?
C20 C17 Si2 110.31(11) . . ?
C20 C17 C18 105.11(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si2 109.34(11) . . ?
C22 C21 C23 105.57(14) . . ?
C22 C21 C24 107.48(13) . . ?
C23 C21 Si2 110.92(10) . . ?
C24 C21 Si2 116.16(11) . . ?
C24 C21 C23 106.79(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Cs1 76.73(10) . . ?
C26 C25 C30 117.83(17) . . ?
C26 C25 C31 121.72(16) . . ?
C30 C25 Cs1 75.32(10) . . ?
C30 C25 C31 120.44(16) . . ?
C31 C25 Cs1 118.61(11) . . ?
Cs1 C26 H26 114.9 . . ?
C25 C26 Cs1 81.56(10) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 Cs1 74.61(10) . . ?
C27 C26 C25 121.29(16) . . ?
C27 C26 H26 119.4 . . ?
Cs1 C27 H27 110.7 . . ?
C26 C27 Cs1 83.32(10) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.85(16) . . ?
C28 C27 Cs1 76.24(10) . . ?
C28 C27 H27 120.1 . . ?
Cs1 C28 H28 109.3 . . ?
C27 C28 Cs1 81.10(10) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 Cs1 79.79(10) . . ?
C29 C28 C27 119.66(17) . . ?
C29 C28 H28 120.2 . . ?
Cs1 C29 H29 109.7 . . ?
C28 C29 Cs1 77.46(10) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 Cs1 83.19(10) . . ?
C30 C29 C28 120.13(16) . . ?
C30 C29 H29 119.9 . . ?
Cs1 C30 H30 113.4 . . ?
C25 C30 Cs1 82.84(10) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 Cs1 74.62(10) . . ?
C29 C30 C25 121.22(16) . . ?
C29 C30 H30 119.4 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Cs1 76.17(10) . . ?
C33 C32 C38 119.78(17) . . ?
C37 C32 Cs1 78.99(10) . . ?
C37 C32 C33 118.90(16) . . ?
C37 C32 C38 121.30(16) . . ?
C38 C32 Cs1 116.08(11) . . ?
Cs1 C33 H33 112.9 . . ?
C32 C33 Cs1 81.05(10) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 Cs1 76.54(10) . . ?
C34 C33 C32 120.11(18) . . ?
C34 C33 H33 119.9 . . ?
Cs1 C34 H34 110.6 . . ?
C33 C34 Cs1 80.51(11) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 Cs1 79.13(11) . . ?
C35 C34 C33 119.78(18) . . ?
C35 C34 H34 120.1 . . ?
Cs1 C35 H35 111.2 . . ?
C34 C35 Cs1 78.13(11) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.38(18) . . ?
C36 C35 Cs1 81.17(11) . . ?
C36 C35 H35 119.8 . . ?
Cs1 C36 H36 114.1 . . ?
C35 C36 Cs1 75.98(11) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 Cs1 80.25(11) . . ?
C37 C36 C35 119.40(19) . . ?
C37 C36 H36 120.3 . . ?
Cs1 C37 H37 114.7 . . ?
C32 C37 Cs1 78.95(10) . . ?
C32 C37 C36 121.42(17) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 Cs1 77.47(10) . . ?
C36 C37 H37 119.3 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Cs1 80.00(10) . . ?
C40 C39 C44 118.06(17) . . ?
C40 C39 C45 120.99(17) . . ?
C44 C39 Cs1 76.79(10) . . ?
C44 C39 C45 120.93(17) . . ?
C45 C39 Cs1 114.22(11) . . ?
Cs1 C40 H40 114.2 . . ?
C39 C40 Cs1 77.94(10) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 Cs1 78.81(11) . . ?
C41 C40 C39 121.10(17) . . ?
C41 C40 H40 119.4 . . ?
Cs1 C41 H41 113.9 . . ?
C40 C41 Cs1 79.37(11) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.34(18) . . ?
C42 C41 Cs1 77.40(11) . . ?
C42 C41 H41 119.8 . . ?
Cs1 C42 H42 112.4 . . ?
C41 C42 Cs1 80.55(11) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 Cs1 77.20(11) . . ?
C43 C42 C41 119.34(19) . . ?
C43 C42 H42 120.3 . . ?
Cs1 C43 H43 110.7 . . ?
C42 C43 Cs1 80.53(11) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.21(17) . . ?
C44 C43 Cs1 79.22(10) . . ?
C44 C43 H43 119.9 . . ?
Cs1 C44 H44 111.4 . . ?
C39 C44 Cs1 80.88(10) . . ?
C39 C44 H44 119.5 . . ?
C43 C44 Cs1 78.38(10) . . ?
C43 C44 C39 120.93(17) . . ?
C43 C44 H44 119.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Cs1 C25 C26 C27 66.16(15) . . . . ?
Cs1 C25 C30 C29 -67.13(15) . . . . ?
Cs1 C26 C27 C28 69.93(15) . . . . ?
Cs1 C27 C28 C29 72.80(15) . . . . ?
Cs1 C28 C29 C30 74.37(15) . . . . ?
Cs1 C29 C30 C25 71.47(15) . . . . ?
Cs1 C32 C33 C34 68.67(16) . . . . ?
Cs1 C32 C37 C36 -67.77(16) . . . . ?
Cs1 C33 C34 C35 71.58(16) . . . . ?
Cs1 C34 C35 C36 72.24(16) . . . . ?
Cs1 C35 C36 C37 70.06(16) . . . . ?
Cs1 C36 C37 C32 68.54(16) . . . . ?
Cs1 C39 C40 C41 -68.86(17) . . . . ?
Cs1 C39 C44 C43 70.49(15) . . . . ?
Cs1 C40 C41 C42 -68.47(17) . . . . ?
Cs1 C41 C42 C43 -69.44(17) . . . . ?
Cs1 C42 C43 C44 -71.55(16) . . . . ?
Cs1 C43 C44 C39 -71.83(15) . . . . ?
C25 C26 C27 Cs1 -69.79(15) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C25 C30 Cs1 66.00(14) . . . . ?
C26 C25 C30 C29 -1.1(2) . . . . ?
C26 C27 C28 Cs1 -73.83(15) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C27 C28 C29 Cs1 -73.53(15) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C29 C30 Cs1 -71.21(15) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C30 C25 C26 Cs1 -65.23(14) . . . . ?
C30 C25 C26 C27 0.9(2) . . . . ?
C31 C25 C26 Cs1 115.63(16) . . . . ?
C31 C25 C26 C27 -178.21(17) . . . . ?
C31 C25 C30 Cs1 -114.85(16) . . . . ?
C31 C25 C30 C29 178.02(17) . . . . ?
C32 C33 C34 Cs1 -71.11(16) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C32 C37 Cs1 67.32(15) . . . . ?
C33 C32 C37 C36 -0.5(3) . . . . ?
C33 C34 C35 Cs1 -72.34(16) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 Cs1 -70.59(16) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C35 C36 C37 Cs1 -67.73(16) . . . . ?
C35 C36 C37 C32 0.8(3) . . . . ?
C37 C32 C33 Cs1 -68.87(15) . . . . ?
C37 C32 C33 C34 -0.2(3) . . . . ?
C38 C32 C33 Cs1 112.38(15) . . . . ?
C38 C32 C33 C34 -178.95(17) . . . . ?
C38 C32 C37 Cs1 -113.94(16) . . . . ?
C38 C32 C37 C36 178.29(17) . . . . ?
C39 C40 C41 Cs1 68.40(16) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C40 C39 C44 Cs1 -70.89(14) . . . . ?
C40 C39 C44 C43 -0.4(3) . . . . ?
C40 C41 C42 Cs1 69.52(17) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C41 C42 C43 Cs1 71.29(17) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C42 C43 C44 Cs1 72.26(16) . . . . ?
C42 C43 C44 C39 0.4(3) . . . . ?
C44 C39 C40 Cs1 69.08(14) . . . . ?
C44 C39 C40 C41 0.2(3) . . . . ?
C45 C39 C40 Cs1 -112.33(16) . . . . ?
C45 C39 C40 C41 178.81(17) . . . . ?
C45 C39 C44 Cs1 110.52(15) . . . . ?
C45 C39 C44 C43 -178.99(17) . . . . ?

_olex2_date_sample_data_collection 2020-12-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.145
_oxdiff_exptl_absorpt_empirical_full_min 0.850
####################################################################### 
# 
# 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_hasj230309b
_database_code_depnum_ccdc_archive 'CCDC 2321300'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H54 Li N Si2'
_chemical_formula_sum            'C24 H54 Li N Si2'
_chemical_formula_weight         419.80
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H54LiNSi2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
Si Si 0.2541 0.3302 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.12464(16)
_cell_length_b                   14.7718(2)
_cell_length_c                   17.2761(3)
_cell_angle_alpha                86.9319(12)
_cell_angle_beta                 72.3912(13)
_cell_angle_gamma                76.3044(13)
_cell_volume                     2628.52(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23186
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2290
_cell_measurement_theta_min      3.0280
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 8 4 0.1086
0 -2 -1 0.1126
1 1 0 0.0663
-5 3 -8 0.1285
-4 1 6 0.1088
2 -1 1 0.0771
2 -1 -1 0.0923
0 -1 11 0.1430
-2 -1 1 0.0960
2 -8 -2 0.0785
-7 -3 -4 0.1029
0 6 8 0.1146
1 -6 -8 0.1213
-4 -1 -11 0.1582
-3 7 -6 0.1127
5 -6 2 0.0699
-3 -9 2 0.1049
4 7 8 0.1098
0 1 2 0.1133
3 -7 6 0.1063
2 -8 3 0.0761
-7 -5 0 0.0872
-1 -3 -11 0.1477
3 9 -2 0.0851
5 6 -4 0.0997
-6 -5 1 0.0834

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.163
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.5404 7.5368 4.0303 0.6317 0.0509 -0.7736
0.0001 -1.9991 -0.9995 -0.1846 -0.0224 0.1449
0.9993 0.9999 -0.0002 0.1340 0.0070 0.0915
-5.2073 3.1497 -7.5201 0.0681 -0.8663 -0.4948
-3.9562 1.4712 6.4606 -0.0272 0.3288 -0.9440
1.9997 -0.9987 0.9976 -0.0077 0.1775 0.2750
1.9989 -0.9988 -1.0001 -0.0087 0.0198 0.3753
-0.1563 -0.7250 10.5977 -0.0681 0.8515 -0.5199
-1.9984 -1.0002 0.9995 -0.1754 0.0366 -0.2805
2.3120 -7.6498 -1.9137 -0.6087 0.1466 0.7798
-7.2011 -2.7999 -3.8777 -0.5617 -0.4812 -0.6730
0.0729 5.9697 8.1262 0.5570 0.4754 -0.6810
0.7959 -5.6484 -7.6810 -0.4907 -0.4187 0.7641
-4.0358 -0.6338 -10.7421 -0.2329 -0.9725 0.0091
-2.8274 6.8693 -5.6845 0.5114 -0.7425 -0.4326
4.6064 -5.7207 2.0045 -0.3329 0.4824 0.8103
-2.6210 -9.0438 2.1543 -0.9419 0.3330 -0.0440
3.6215 7.0198 7.8911 0.8024 0.5525 -0.2259
0.0005 0.9996 1.9980 0.0931 0.1295 -0.1477
2.7026 -6.8800 5.8685 -0.5176 0.7529 0.4065
2.0485 -8.1951 2.6443 -0.6677 0.5125 0.5399
-6.6924 -4.6775 -0.3665 -0.7116 -0.1330 -0.6898
-1.0106 -2.5809 -10.6821 -0.2854 -0.8060 0.5186
2.9886 8.8171 -2.3758 0.9363 -0.3311 0.1170
5.1082 5.7554 -3.5581 0.7426 -0.2631 0.6159
-6.1693 -5.4012 1.0625 -0.7557 0.0187 -0.6547

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60832
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.270
_diffrn_reflns_theta_min         2.684
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  28.00   1.00    1.00    --   38.00  85.00 115.05   25
  2  ω   -113.00 -48.00   1.00    1.00    --  -41.33 -57.00-150.00   65
  3  ω    -65.00  33.00   1.00    1.00    --  -41.33  38.00   0.00   98
  4  ω    -65.00 -18.00   1.00    1.00    --  -41.33 -38.00 -90.00   47
  5  ω   -115.00 -22.00   1.00    1.00    --  -41.33 -38.00  30.00   93
  6  ω    -47.00 -13.00   1.00    1.00    --  -41.33 -57.00-150.00   34
  7  ω     28.00  95.00   1.00    1.00    --   41.33-125.00-120.00   67
  8  ω     27.00  91.00   1.00    1.00    --   41.33-125.00 120.00   64
  9  ω     10.00  35.00   1.00    1.00    --   42.00  73.00   4.07   25
 10  ω     13.00  38.00   1.00    1.00    --   46.00  79.00  -4.81   25
 11  ω     16.00  41.00   1.00    1.00    --   50.00  82.00 -82.37   25
 12  ω     16.00  41.00   1.00    1.00    --   50.00  81.00 152.56   25
 13  ω     16.00  41.00   1.00    1.00    --   50.00  81.00  62.29   25
 14  ω     16.00  41.00   1.00    1.00    --   50.00  81.00-165.64   25
 15  ω     25.00  55.00   1.00    1.00    --   54.00  67.00 -69.71   30
 16  ω     86.00 126.00   1.00    1.00    --   54.00  67.00 -69.71   40
 17  ω    102.00 133.00   1.00    1.00    --   62.00  67.00 -32.54   31
 18  ω     32.00  57.00   1.00    1.00    --   62.00  71.00-124.64   25
 19  ω     34.00  60.00   1.00    1.00    --   62.00  67.00 -32.54   26
 20  ω     92.00 129.00   1.00    1.00    --   62.00  71.00-124.64   37
 21  ω    101.00 128.00   1.00    1.00    --   66.00  71.00   1.73   27
 22  ω     35.00  63.00   1.00    1.00    --   66.00  71.00   1.73   28
 23  ω     35.00  62.00   1.00    1.00    --   66.00  69.00 172.91   27
 24  ω     37.00  64.00   1.00    1.00    --   66.00  69.00 107.76   27
 25  ω     40.00  65.00   1.00    1.00    --   70.00  71.00 119.46   25
 26  ω    119.00 145.00   1.00    1.00    --   74.00  70.00 165.96   26
 27  ω     44.00  69.00   1.00    1.00    --   74.00  70.00  70.65   25
 28  ω     43.00  70.00   1.00    1.00    --   74.00  70.00 165.96   27
 29  ω    122.00 150.00   1.00    2.00    --   78.00  65.00 -66.64   28
 30  ω     49.00  74.00   1.00    2.00    --   78.00  65.00 -66.64   25
 31  ω     50.00  76.00   1.00    2.00    --   78.00  67.00 -99.87   26
 32  ω     48.00  73.00   1.00    2.00    --   78.00  70.00  45.86   25
 33  ω     55.00  82.00   1.00    2.00    --   82.00  71.00 -67.67   27
 34  ω     52.00  78.00   1.00    2.00    --   82.00  71.00-179.81   26
 35  ω     51.00  77.00   1.00    2.00    --   82.00  69.00  19.05   26
 36  ω     52.00  79.00   1.00    2.00    --   82.00  69.00-141.90   27
 37  ω     57.00  82.00   1.00    2.00    --   86.00  65.00  95.41   25
 38  ω    132.00 163.00   1.00    2.00    --   90.00  71.00 113.53   31
 39  ω     59.00  85.00   1.00    2.00    --   90.00  71.00 113.53   26
 40  ω     59.00  85.00   1.00    2.00    --   90.00  69.00 -41.04   26
 41  ω     63.00  89.00   1.00    2.00    --   90.00  67.00  73.52   26
 42  ω    111.00 139.00   1.00    2.00    --   90.00  71.00  44.38   28
 43  ω     59.00  85.00   1.00    2.00    --   90.00  71.00  44.38   26
 44  ω     61.00  86.00   1.00    2.00    --   90.00  66.00  -7.37   25
 45  ω     66.00  93.00   1.00    2.00    --   94.00  66.00 176.29   27
 46  ω     69.00  94.00   1.00    2.00    --   98.00  66.00-141.38   25
 47  ω     73.00 106.00   1.00    2.00    --  102.00  63.00-126.33   33
 48  ω    123.00 164.00   1.00    2.00    --  110.00  62.00 -83.23   41
 49  ω     81.00 116.00   1.00    2.00    --  110.00  62.00 -83.23   35
 50  ω    115.00 154.00   1.00    2.00    --  112.00  64.00  37.54   39
 51  ω     83.00 110.00   1.00    2.00    --  112.00  61.00 120.00   27
 52  ω     83.00 113.00   1.00    2.00    --  112.00  64.00  37.54   30
 53  ω    132.00 173.00   1.00    2.00    --  112.00  61.00 150.00   41
 54  ω     85.00 125.00   1.00    2.00    --  112.00  61.00 150.00   40
 55  ω     98.00 134.00   1.00    2.00    --  112.00 178.00 -60.00   36
 56  ω     84.00 176.00   1.00    2.00    --  112.00  61.00  60.00   92
 57  ω     83.00 178.00   1.00    2.00    --  112.00  61.00-150.00   95
 58  ω    136.00 178.00   1.00    2.00    --  112.00  54.00 -97.66   42
 59  ω    116.00 141.00   1.00    2.00    --  112.00 -61.00  60.00   25
 60  ω     84.00 114.00   1.00    2.00    --  112.00  54.00 -97.66   30
 61  ω    127.00 177.00   1.00    2.00    --  112.00  61.00 120.00   50
 62  ω     80.00 106.00   1.00    2.00    --  112.00 -61.00  60.00   26
 63  ω    109.00 138.00   1.00    2.00    --  112.00 -61.00 -90.00   29
 64  ω     46.00  85.00   1.00    2.00    --  112.00 -61.00 -90.00   39
 65  ω     84.00 174.00   1.00    2.00    --  112.00  61.00  90.00   90
 66  ω     51.00 109.00   1.00    2.00    --  112.00-111.00 120.00   58
 67  ω     92.00 132.00   1.00    2.00    --  112.00 -77.00 120.00   40
 68  ω     41.00 103.00   1.00    2.00    --  112.00-111.00 -90.00   62
 69  ω     52.00 101.00   1.00    2.00    --  112.00-111.00  90.00   49
 70  ω     43.00 109.00   1.00    2.00    --  112.00-111.00-180.00   66
 71  ω     86.00 178.00   1.00    2.00    --  112.00  61.00   0.00   92
 72  ω     83.00 120.00   1.00    2.00    --  112.00  61.00 -60.00   37
 73  ω     61.00 109.00   1.00    2.00    --  112.00-111.00   0.00   48
 74  ω    133.00 166.00   1.00    2.00    --  112.00  45.00-180.00   33
 75  ω     98.00 124.00   1.00    2.00    --  112.00  45.00-180.00   26
 76  ω     80.00 106.00   1.00    2.00    --  112.00-111.00  30.00   26
 77  ω     85.00 175.00   1.00    2.00    --  112.00  71.00 -55.67   90
 78  ω     50.00  75.00   1.00    2.00    --  112.00-111.00  30.00   25
 79  ω    129.00 154.00   1.00    2.00    --  112.00  56.00  -9.68   25
 80  ω    131.00 178.00   1.00    2.00    --  112.00  61.00 -30.00   47
 81  ω     83.00 108.00   1.00    2.00    --  112.00  61.00  30.00   25
 82  ω    126.00 151.00   1.00    2.00    --  112.00  61.00  30.00   25
 83  ω     85.00 118.00   1.00    2.00    --  112.00  56.00  -9.68   33
 84  ω     37.00  80.00   1.00    2.00    --  112.00 -77.00 120.00   43
 85  ω     85.00 112.00   1.00    2.00    --  112.00  61.00 -30.00   27
 86  ω     40.00 109.00   1.00    2.00    --  112.00-111.00 -60.00   69
 87  ω    140.00 177.00   1.00    2.00    --  112.00  61.00-180.00   37
 88  ω    129.00 154.00   1.00    2.00    --  112.00  57.00 138.90   25
 89  ω     83.00 122.00   1.00    2.00    --  112.00  61.00-180.00   39
 90  ω    120.00 170.00   1.00    2.00    --  112.00  61.00-120.00   50
 91  ω     84.00 122.00   1.00    2.00    --  112.00  57.00 138.90   38
 92  ω     84.00 110.00   1.00    2.00    --  112.00  61.00-120.00   26
 93  ω      8.00  33.00   1.00    1.00    --   41.33  80.00 -66.68   25
 94  ω     56.00  82.00   1.00    2.00    --   86.00  67.00  29.75   26
 95  ω     57.00  84.00   1.00    2.00    --   86.00  68.00 141.86   27
 96  ω     81.00 120.00   1.00    2.00    --  110.00  62.00  19.58   39
 97  ω     79.00 106.00   1.00    2.00    --  110.00  70.00-116.37   27
 98  ω      8.00  42.00   1.00    1.00    --   41.33  80.00 -66.68   34
 99  ω     16.00  42.00   1.00    1.00    --   50.00  82.00-133.02   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0419249000
_diffrn_orient_matrix_UB_12      0.0921169000
_diffrn_orient_matrix_UB_13      0.0004913000
_diffrn_orient_matrix_UB_21      0.0352958000
_diffrn_orient_matrix_UB_22      -0.0282424000
_diffrn_orient_matrix_UB_23      0.0789343000
_diffrn_orient_matrix_UB_31      0.1389375000
_diffrn_orient_matrix_UB_32      -0.0473687000
_diffrn_orient_matrix_UB_33      -0.0502529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                18576
_reflns_number_total             20603
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.474(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1388
_refine_ls_number_reflns         20603
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.042
_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)+(0.0659P)²+0.3978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.526(18)
 0.474(18)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C75A-C73A \\sim C74A-C73A \\sim C76A-C73A \\sim C81A-C82 \\sim C84A-C81A \\sim
C83A-C81A \\sim C77A-
 C79A \\sim C77A-C78A \\sim C77A-C80A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C79A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 Si7, C82, C73A, C74A, C75A, C76A, C77A, C78A, C79A, C80A, C81A, C83A, C84A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(H82d)=Sof(H82e)=Sof(H82f)=Sof(C73A)=Sof(C74A)=Sof(H74d)=Sof(H74e)=
 Sof(H74f)=Sof(C75A)=Sof(H75d)=Sof(H75e)=Sof(H75f)=Sof(C76A)=Sof(H76d)=
 Sof(H76e)=Sof(H76f)=Sof(C77A)=Sof(C78A)=Sof(H78d)=Sof(H78e)=Sof(H78f)=
 Sof(C79A)=Sof(H79d)=Sof(H79e)=Sof(H79f)=Sof(C80A)=Sof(H80d)=Sof(H80e)=
 Sof(H80f)=Sof(C81A)=Sof(C83A)=Sof(H83d)=Sof(H83e)=Sof(H83f)=Sof(C84A)=
 Sof(H84d)=Sof(H84e)=Sof(H84f)=1-FVAR(1)
 Sof(H82a)=Sof(H82b)=Sof(H82c)=Sof(C73)=Sof(C74)=Sof(H74a)=Sof(H74b)=Sof(H74c)=
 Sof(C75)=Sof(H75a)=Sof(H75b)=Sof(H75c)=Sof(C76)=Sof(H76a)=Sof(H76b)=Sof(H76c)=
 Sof(C77)=Sof(C78)=Sof(H78a)=Sof(H78b)=Sof(H78c)=Sof(C79)=Sof(H79a)=Sof(H79b)=
 Sof(H79c)=Sof(C80)=Sof(H80a)=Sof(H80b)=Sof(H80c)=Sof(C81)=Sof(C83)=Sof(H83a)=
 Sof(H83b)=Sof(H83c)=Sof(C84)=Sof(H84a)=Sof(H84b)=Sof(H84c)=FVAR(1)
7.a Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C30(H30a,H30b,
 H30c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C35(H35a,
 H35b,H35c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c),
 C40(H40a,H40b,H40c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C44(H44a,H44b,
 H44c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C50(H50a,
 H50b,H50c), C51(H51a,H51b,H51c), C52(H52a,H52b,H52c), C54(H54a,H54b,H54c),
 C55(H55a,H55b,H55c), C56(H56a,H56b,H56c), C58(H58a,H58b,H58c), C59(H59a,H59b,
 H59c), C60(H60a,H60b,H60c), C62(H62a,H62b,H62c), C63(H63a,H63b,H63c), C64(H64a,
 H64b,H64c), C66(H66a,H66b,H66c), C67(H67a,H67b,H67c), C68(H68a,H68b,H68c),
 C70(H70a,H70b,H70c), C71(H71a,H71b,H71c), C72(H72a,H72b,H72c), C82(H82a,H82b,
 H82c), C82(H82d,H82e,H82f), C86(H86a,H86b,H86c), C87(H87a,H87b,H87c), C88(H88a,
 H88b,H88c), C90(H90a,H90b,H90c), C91(H91a,H91b,H91c), C92(H92a,H92b,H92c),
 C94(H94a,H94b,H94c), C95(H95a,H95b,H95c), C96(H96a,H96b,H96c), C74(H74a,H74b,
 H74c), C75(H75a,H75b,H75c), C76(H76a,H76b,H76c), C78(H78a,H78b,H78c), C79(H79a,
 H79b,H79c), C80(H80a,H80b,H80c), C83(H83a,H83b,H83c), C84(H84a,H84b,H84c),
 C74A(H74d,H74e,H74f), C75A(H75d,H75e,H75f), C76A(H76d,H76e,H76f), C78A(H78d,
 H78e,H78f), C79A(H79d,H79e,H79f), C80A(H80d,H80e,H80f), C83A(H83d,H83e,H83f),
 C84A(H84d,H84e,H84f)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Si1 Si 0.09672(6) 0.76682(4) 0.89641(4) 0.01233(16) Uani 1 1 d . . . . .
Si2 Si 0.39870(6) 0.76449(4) 0.89829(4) 0.01259(16) Uani 1 1 d . . . . .
N1 N 0.2473(3) 0.77605(17) 0.89205(15) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.0293(3) 0.86900(19) 0.82886(17) 0.0173(5) Uani 1 1 d . . . . .
C2 C 0.1301(3) 0.8740(2) 0.74418(18) 0.0240(6) Uani 1 1 d . . . . .
C3 C -0.0116(3) 0.9670(2) 0.8682(2) 0.0242(6) Uani 1 1 d . . . . .
C4 C -0.0921(3) 0.8541(2) 0.81040(19) 0.0213(6) Uani 1 1 d . . . . .
C5 C -0.0228(3) 0.7855(2) 1.00740(16) 0.0178(5) Uani 1 1 d . . . . .
C6 C -0.0021(3) 0.6984(3) 1.05831(19) 0.0268(7) Uani 1 1 d . . . . .
C7 C 0.0064(3) 0.8633(3) 1.0498(2) 0.0273(7) Uani 1 1 d . . . . .
C8 C -0.1680(3) 0.8126(2) 1.01383(19) 0.0215(6) Uani 1 1 d . . . . .
C9 C 0.0922(3) 0.64892(19) 0.85184(17) 0.0169(6) Uani 1 1 d . . . . .
C10 C -0.0429(3) 0.6266(2) 0.8756(2) 0.0219(6) Uani 1 1 d . . . . .
C11 C 0.1442(3) 0.6419(2) 0.75827(18) 0.0224(6) Uani 1 1 d . . . . .
C12 C 0.1830(3) 0.5698(2) 0.8826(2) 0.0239(6) Uani 1 1 d . . . . .
C13 C 0.5181(3) 0.7522(2) 0.78734(16) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.4969(3) 0.8430(2) 0.73936(19) 0.0250(6) Uani 1 1 d . . . . .
C15 C 0.4920(3) 0.6775(2) 0.73982(19) 0.0239(6) Uani 1 1 d . . . . .
C16 C 0.6633(3) 0.7262(2) 0.78033(19) 0.0230(6) Uani 1 1 d . . . . .
C17 C 0.4049(3) 0.8813(2) 0.94720(18) 0.0190(6) Uani 1 1 d . . . . .
C18 C 0.3173(3) 0.9665(2) 0.9203(2) 0.0243(7) Uani 1 1 d . . . . .
C19 C 0.3520(3) 0.8842(2) 1.04073(19) 0.0244(6) Uani 1 1 d . . . . .
C20 C 0.5406(3) 0.9018(2) 0.9260(2) 0.0243(6) Uani 1 1 d . . . . .
C21 C 0.4634(3) 0.66038(19) 0.96106(17) 0.0177(5) Uani 1 1 d . . . . .
C22 C 0.5090(3) 0.5647(2) 0.9153(2) 0.0253(7) Uani 1 1 d . . . . .
C23 C 0.5809(3) 0.6710(2) 0.98739(19) 0.0238(6) Uani 1 1 d . . . . .
C24 C 0.3548(3) 0.6488(2) 1.03786(19) 0.0270(6) Uani 1 1 d . . . . .
Li1 Li 0.2236(6) 0.8962(4) 0.8437(4) 0.0375(12) Uani 1 1 d . . . . .
Si3 Si 0.09035(6) 0.76529(4) 0.39546(4) 0.01259(16) Uani 1 1 d . . . . .
Si4 Si 0.39355(6) 0.76113(4) 0.39579(4) 0.01294(16) Uani 1 1 d . . . . .
N2 N 0.2466(3) 0.76457(18) 0.38572(14) 0.0187(5) Uani 1 1 d . . . . .
C25 C 0.0222(3) 0.87138(19) 0.33302(17) 0.0182(5) Uani 1 1 d . . . . .
C26 C 0.1283(3) 0.8830(2) 0.2537(2) 0.0279(7) Uani 1 1 d . . . . .
H26A H 0.199863 0.899893 0.266968 0.042 Uiso 1 1 calc R U . . .
H26B H 0.091547 0.932261 0.221402 0.042 Uiso 1 1 calc R U . . .
H26C H 0.160600 0.824236 0.222349 0.042 Uiso 1 1 calc R U . . .
C27 C -0.0958(3) 0.8609(2) 0.30799(19) 0.0241(6) Uani 1 1 d . . . . .
H27A H -0.070520 0.806676 0.271423 0.036 Uiso 1 1 calc R U . . .
H27B H -0.126541 0.917128 0.280107 0.036 Uiso 1 1 calc R U . . .
H27C H -0.165350 0.852351 0.356540 0.036 Uiso 1 1 calc R U . . .
C28 C -0.0180(3) 0.9653(2) 0.3787(2) 0.0252(6) Uani 1 1 d . . . . .
H28A H -0.094709 0.966036 0.425489 0.038 Uiso 1 1 calc R U . . .
H28B H -0.038352 1.015770 0.342231 0.038 Uiso 1 1 calc R U . . .
H28C H 0.053277 0.973940 0.397525 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0854(3) 0.6500(2) 0.34583(18) 0.0180(6) Uani 1 1 d . . . . .
C30 C 0.1419(3) 0.6473(2) 0.25239(18) 0.0245(6) Uani 1 1 d . . . . .
H30A H 0.086329 0.695631 0.229313 0.037 Uiso 1 1 calc R U . . .
H30B H 0.145767 0.586019 0.231332 0.037 Uiso 1 1 calc R U . . .
H30C H 0.229346 0.658491 0.237217 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1710(3) 0.5667(2) 0.3755(2) 0.0260(7) Uani 1 1 d . . . . .
H31A H 0.260096 0.574778 0.360482 0.039 Uiso 1 1 calc R U . . .
H31B H 0.169982 0.509141 0.350309 0.039 Uiso 1 1 calc R U . . .
H31C H 0.137644 0.563059 0.434709 0.039 Uiso 1 1 calc R U . . .
C32 C -0.0514(3) 0.6310(2) 0.3640(2) 0.0264(7) Uani 1 1 d . . . . .
H32A H -0.089526 0.627115 0.422849 0.040 Uiso 1 1 calc R U . . .
H32B H -0.044706 0.572011 0.337834 0.040 Uiso 1 1 calc R U . . .
H32C H -0.106490 0.681797 0.342918 0.040 Uiso 1 1 calc R U . . .
C33 C -0.0281(3) 0.7773(2) 0.50659(17) 0.0181(5) Uani 1 1 d . . . . .
C34 C 0.0050(3) 0.8470(2) 0.55478(19) 0.0275(7) Uani 1 1 d . . . . .
H34A H 0.093899 0.823857 0.557241 0.041 Uiso 1 1 calc R U . . .
H34B H -0.055237 0.854346 0.609980 0.041 Uiso 1 1 calc R U . . .
H34C H -0.002461 0.907326 0.527948 0.041 Uiso 1 1 calc R U . . .
C35 C -0.0156(3) 0.6847(2) 0.55301(19) 0.0270(7) Uani 1 1 d . . . . .
H35A H -0.046047 0.639876 0.528219 0.040 Uiso 1 1 calc R U . . .
H35B H -0.068231 0.696126 0.609916 0.040 Uiso 1 1 calc R U . . .
H35C H 0.075373 0.659370 0.550313 0.040 Uiso 1 1 calc R U . . .
C36 C -0.1725(3) 0.8097(2) 0.51147(19) 0.0222(6) Uani 1 1 d . . . . .
H36A H -0.188233 0.871622 0.487961 0.033 Uiso 1 1 calc R U . . .
H36B H -0.225720 0.812473 0.568415 0.033 Uiso 1 1 calc R U . . .
H36C H -0.195356 0.765514 0.481149 0.033 Uiso 1 1 calc R U . . .
C37 C 0.5180(3) 0.7434(2) 0.28458(17) 0.0186(6) Uani 1 1 d . . . . .
C38 C 0.5075(3) 0.8307(2) 0.23118(19) 0.0263(7) Uani 1 1 d . . . . .
H38A H 0.418689 0.851284 0.228071 0.039 Uiso 1 1 calc R U . . .
H38B H 0.567588 0.815403 0.176458 0.039 Uiso 1 1 calc R U . . .
H38C H 0.529708 0.880740 0.255207 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5017(3) 0.6639(2) 0.23645(19) 0.0273(7) Uani 1 1 d . . . . .
H39A H 0.497505 0.608649 0.270348 0.041 Uiso 1 1 calc R U . . .
H39B H 0.575693 0.648549 0.187264 0.041 Uiso 1 1 calc R U . . .
H39C H 0.421469 0.684079 0.221308 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6609(3) 0.7167(2) 0.28418(19) 0.0236(6) Uani 1 1 d . . . . .
H40A H 0.678354 0.765092 0.313139 0.035 Uiso 1 1 calc R U . . .
H40B H 0.717617 0.711175 0.227989 0.035 Uiso 1 1 calc R U . . .
H40C H 0.677640 0.657035 0.311167 0.035 Uiso 1 1 calc R U . . .
C41 C 0.4003(3) 0.8793(2) 0.43966(18) 0.0188(6) Uani 1 1 d . . . . .
C42 C 0.3187(3) 0.9598(2) 0.4038(2) 0.0266(7) Uani 1 1 d . . . . .
H42A H 0.356112 0.959352 0.344658 0.040 Uiso 1 1 calc R U . . .
H42B H 0.318392 1.019251 0.426583 0.040 Uiso 1 1 calc R U . . .
H42C H 0.229581 0.952066 0.417464 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3397(3) 0.8883(2) 0.5323(2) 0.0263(7) Uani 1 1 d . . . . .
H43A H 0.250614 0.880378 0.546841 0.039 Uiso 1 1 calc R U . . .
H43B H 0.339160 0.950035 0.550738 0.039 Uiso 1 1 calc R U . . .
H43C H 0.390741 0.840216 0.558465 0.039 Uiso 1 1 calc R U . . .
C44 C 0.5365(3) 0.8984(2) 0.4219(2) 0.0233(6) Uani 1 1 d . . . . .
H44A H 0.592655 0.846265 0.440930 0.035 Uiso 1 1 calc R U . . .
H44B H 0.529966 0.955922 0.450168 0.035 Uiso 1 1 calc R U . . .
H44C H 0.573377 0.905066 0.363282 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4541(3) 0.65935(19) 0.46202(17) 0.0190(6) Uani 1 1 d . . . . .
C46 C 0.4963(3) 0.5621(2) 0.4191(2) 0.0256(7) Uani 1 1 d . . . . .
H46A H 0.427333 0.552530 0.398372 0.038 Uiso 1 1 calc R U . . .
H46B H 0.512587 0.513508 0.457987 0.038 Uiso 1 1 calc R U . . .
H46C H 0.575723 0.559019 0.373810 0.038 Uiso 1 1 calc R U . . .
C47 C 0.5687(3) 0.6700(2) 0.49069(19) 0.0247(6) Uani 1 1 d . . . . .
H47A H 0.590693 0.617371 0.524830 0.037 Uiso 1 1 calc R U . . .
H47B H 0.544303 0.728332 0.522099 0.037 Uiso 1 1 calc R U . . .
H47C H 0.643949 0.671110 0.443352 0.037 Uiso 1 1 calc R U . . .
C48 C 0.3402(3) 0.6529(2) 0.53780(19) 0.0280(7) Uani 1 1 d . . . . .
H48A H 0.270133 0.638197 0.521170 0.042 Uiso 1 1 calc R U . . .
H48B H 0.308564 0.712619 0.567655 0.042 Uiso 1 1 calc R U . . .
H48C H 0.369539 0.603706 0.572839 0.042 Uiso 1 1 calc R U . . .
Li2 Li 0.3048(7) 0.7745(5) 0.2702(4) 0.0462(14) Uani 1 1 d . . . . .
Si5 Si 0.60794(6) 0.23514(4) 0.19484(4) 0.01256(15) Uani 1 1 d . . . . .
Si6 Si 0.89286(6) 0.29160(4) 0.10377(4) 0.01246(15) Uani 1 1 d . . . . .
N3 N 0.7513(2) 0.26605(17) 0.15990(13) 0.0179(5) Uani 1 1 d . . . . .
C49 C 0.5780(3) 0.2156(2) 0.31331(16) 0.0191(6) Uani 1 1 d . . . . .
C50 C 0.6991(3) 0.1521(2) 0.33143(18) 0.0265(6) Uani 1 1 d . . . . .
H50A H 0.711008 0.088368 0.312326 0.040 Uiso 1 1 calc R U . . .
H50B H 0.686543 0.152239 0.390070 0.040 Uiso 1 1 calc R U . . .
H50C H 0.775968 0.175664 0.303317 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5400(3) 0.3077(2) 0.36336(18) 0.0255(6) Uani 1 1 d . . . . .
H51A H 0.603592 0.345210 0.339766 0.038 Uiso 1 1 calc R U . . .
H51B H 0.538378 0.293384 0.419648 0.038 Uiso 1 1 calc R U . . .
H51C H 0.453891 0.342783 0.362244 0.038 Uiso 1 1 calc R U . . .
C52 C 0.4665(3) 0.1663(2) 0.35257(18) 0.0260(6) Uani 1 1 d . . . . .
H52A H 0.386758 0.201948 0.342176 0.039 Uiso 1 1 calc R U . . .
H52B H 0.452932 0.162502 0.411284 0.039 Uiso 1 1 calc R U . . .
H52C H 0.489066 0.103388 0.329102 0.039 Uiso 1 1 calc R U . . .
C53 C 0.6036(3) 0.1188(2) 0.14798(17) 0.0171(6) Uani 1 1 d . . . . .
C54 C 0.6850(3) 0.0322(2) 0.1783(2) 0.0258(6) Uani 1 1 d . . . . .
H54A H 0.772427 0.041119 0.170515 0.039 Uiso 1 1 calc R U . . .
H54B H 0.690601 -0.023216 0.147415 0.039 Uiso 1 1 calc R U . . .
H54C H 0.643691 0.023804 0.236107 0.039 Uiso 1 1 calc R U . . .
C55 C 0.6657(4) 0.1193(2) 0.05594(18) 0.0275(7) Uani 1 1 d . . . . .
H55A H 0.614273 0.170403 0.032652 0.041 Uiso 1 1 calc R U . . .
H55B H 0.668462 0.059877 0.032059 0.041 Uiso 1 1 calc R U . . .
H55C H 0.754009 0.128060 0.044185 0.041 Uiso 1 1 calc R U . . .
C56 C 0.4670(3) 0.1010(2) 0.1636(2) 0.0253(7) Uani 1 1 d . . . . .
H56A H 0.426362 0.097473 0.222195 0.038 Uiso 1 1 calc R U . . .
H56B H 0.474016 0.042192 0.137100 0.038 Uiso 1 1 calc R U . . .
H56C H 0.413970 0.152197 0.141453 0.038 Uiso 1 1 calc R U . . .
C57 C 0.4623(3) 0.33369(19) 0.18191(18) 0.0189(6) Uani 1 1 d . . . . .
C58 C 0.4528(3) 0.3361(2) 0.09460(19) 0.0270(7) Uani 1 1 d . . . . .
H58A H 0.536153 0.341007 0.056159 0.041 Uiso 1 1 calc R U . . .
H58B H 0.385117 0.390013 0.089223 0.041 Uiso 1 1 calc R U . . .
H58C H 0.431097 0.278774 0.082916 0.041 Uiso 1 1 calc R U . . .
C59 C 0.3273(3) 0.3277(2) 0.23863(19) 0.0224(6) Uani 1 1 d . . . . .
H59A H 0.311488 0.266618 0.231457 0.034 Uiso 1 1 calc R U . . .
H59B H 0.260648 0.376764 0.225232 0.034 Uiso 1 1 calc R U . . .
H59C H 0.324160 0.335864 0.295185 0.034 Uiso 1 1 calc R U . . .
C60 C 0.4840(3) 0.4288(2) 0.1973(2) 0.0265(7) Uani 1 1 d . . . . .
H60A H 0.490043 0.431594 0.252510 0.040 Uiso 1 1 calc R U . . .
H60B H 0.411129 0.478037 0.191241 0.040 Uiso 1 1 calc R U . . .
H60C H 0.564591 0.437703 0.158025 0.040 Uiso 1 1 calc R U . . .
C61 C 0.8986(3) 0.4137(2) 0.14237(18) 0.0215(6) Uani 1 1 d . . . . .
C62 C 0.8343(4) 0.4247(2) 0.2350(2) 0.0288(7) Uani 1 1 d . . . . .
H62A H 0.877689 0.373117 0.262269 0.043 Uiso 1 1 calc R U . . .
H62B H 0.742509 0.423894 0.247747 0.043 Uiso 1 1 calc R U . . .
H62C H 0.841798 0.483939 0.253777 0.043 Uiso 1 1 calc R U . . .
C63 C 1.0339(3) 0.4335(2) 0.1241(2) 0.0250(7) Uani 1 1 d . . . . .
H63A H 1.085418 0.388313 0.152117 0.037 Uiso 1 1 calc R U . . .
H63B H 1.025525 0.496649 0.143030 0.037 Uiso 1 1 calc R U . . .
H63C H 1.077038 0.427987 0.065402 0.037 Uiso 1 1 calc R U . . .
C64 C 0.8171(3) 0.4957(2) 0.1071(2) 0.0271(7) Uani 1 1 d . . . . .
H64A H 0.813788 0.554387 0.132556 0.041 Uiso 1 1 calc R U . . .
H64B H 0.728985 0.486846 0.118181 0.041 Uiso 1 1 calc R U . . .
H64C H 0.857018 0.497921 0.048327 0.041 Uiso 1 1 calc R U . . .
C65 C 1.0382(3) 0.1988(2) 0.1240(2) 0.0223(6) Uani 1 1 d . . . . .
C66 C 1.0461(3) 0.2058(3) 0.2117(2) 0.0295(7) Uani 1 1 d . . . . .
H66A H 0.963096 0.201442 0.250858 0.044 Uiso 1 1 calc R U . . .
H66B H 1.064998 0.265638 0.219350 0.044 Uiso 1 1 calc R U . . .
H66C H 1.115124 0.154808 0.220063 0.044 Uiso 1 1 calc R U . . .
C67 C 1.1729(3) 0.2022(2) 0.0668(2) 0.0236(6) Uani 1 1 d . . . . .
H67A H 1.238147 0.150668 0.078752 0.035 Uiso 1 1 calc R U . . .
H67B H 1.192670 0.261585 0.074895 0.035 Uiso 1 1 calc R U . . .
H67C H 1.173848 0.196504 0.010391 0.035 Uiso 1 1 calc R U . . .
C68 C 1.0190(3) 0.1006(2) 0.1157(2) 0.0302(7) Uani 1 1 d . . . . .
H68A H 0.938943 0.093046 0.156412 0.045 Uiso 1 1 calc R U . . .
H68B H 1.092768 0.054106 0.124138 0.045 Uiso 1 1 calc R U . . .
H68C H 1.013146 0.091909 0.061224 0.045 Uiso 1 1 calc R U . . .
C69 C 0.9229(3) 0.2986(2) -0.01334(17) 0.0223(6) Uani 1 1 d . . . . .
C70 C 1.0267(3) 0.3524(2) -0.05811(19) 0.0254(6) Uani 1 1 d . . . . .
H70A H 0.998390 0.417302 -0.038386 0.038 Uiso 1 1 calc R U . . .
H70B H 1.038368 0.350780 -0.116605 0.038 Uiso 1 1 calc R U . . .
H70C H 1.108983 0.323353 -0.047715 0.038 Uiso 1 1 calc R U . . .
C71 C 0.9702(3) 0.2020(2) -0.05792(19) 0.0288(7) Uani 1 1 d . . . . .
H71A H 1.056010 0.171442 -0.053258 0.043 Uiso 1 1 calc R U . . .
H71B H 0.975444 0.210673 -0.115395 0.043 Uiso 1 1 calc R U . . .
H71C H 0.908880 0.163161 -0.033187 0.043 Uiso 1 1 calc R U . . .
C72 C 0.7953(3) 0.3449(3) -0.03062(19) 0.0296(7) Uani 1 1 d . . . . .
H72A H 0.733232 0.305486 -0.010718 0.044 Uiso 1 1 calc R U . . .
H72B H 0.811308 0.352959 -0.089265 0.044 Uiso 1 1 calc R U . . .
H72C H 0.759848 0.405937 -0.002929 0.044 Uiso 1 1 calc R U . . .
Li3 Li 0.7619(6) 0.2839(4) 0.2667(3) 0.0390(13) Uani 1 1 d . . . . .
Si7 Si 0.89084(6) 0.29481(4) 0.60077(4) 0.01269(16) Uani 1 1 d . . . . .
Si8 Si 0.60583(6) 0.24075(4) 0.69472(4) 0.01323(16) Uani 1 1 d . . . . .
N4 N 0.7412(2) 0.28130(16) 0.65304(14) 0.0200(5) Uani 1 1 d . . . . .
C82 C 1.0293(3) 0.3367(2) 0.42980(19) 0.0288(7) Uani 1 1 d D . . . .
H82A H 1.075667 0.369848 0.454381 0.043 Uiso 0.772(3) 1 calc R U P A 1
H82B H 1.019056 0.367739 0.379823 0.043 Uiso 0.772(3) 1 calc R U P A 1
H82C H 1.078685 0.272225 0.417011 0.043 Uiso 0.772(3) 1 calc R U P A 1
H82D H 1.025460 0.399079 0.448601 0.043 Uiso 0.228(3) 1 calc R U P A 2
H82E H 1.021073 0.340275 0.374751 0.043 Uiso 0.228(3) 1 calc R U P A 2
H82F H 1.112325 0.295087 0.429449 0.043 Uiso 0.228(3) 1 calc R U P A 2
C85 C 0.4563(3) 0.33648(19) 0.68031(17) 0.0182(5) Uani 1 1 d . . . . .
C86 C 0.4685(3) 0.4366(2) 0.6891(2) 0.0275(7) Uani 1 1 d . . . . .
H86A H 0.484012 0.444004 0.741006 0.041 Uiso 1 1 calc R U . . .
H86B H 0.388150 0.480496 0.687313 0.041 Uiso 1 1 calc R U . . .
H86C H 0.541153 0.449123 0.644431 0.041 Uiso 1 1 calc R U . . .
C87 C 0.3230(3) 0.3295(2) 0.73953(19) 0.0221(6) Uani 1 1 d . . . . .
H87A H 0.309860 0.266793 0.735507 0.033 Uiso 1 1 calc R U . . .
H87B H 0.254112 0.375563 0.725320 0.033 Uiso 1 1 calc R U . . .
H87C H 0.320764 0.341586 0.795229 0.033 Uiso 1 1 calc R U . . .
C88 C 0.4464(3) 0.3318(2) 0.59338(18) 0.0247(6) Uani 1 1 d . . . . .
H88A H 0.530719 0.332222 0.553869 0.037 Uiso 1 1 calc R U . . .
H88B H 0.381285 0.385831 0.584952 0.037 Uiso 1 1 calc R U . . .
H88C H 0.420969 0.274433 0.586162 0.037 Uiso 1 1 calc R U . . .
C89 C 0.5802(3) 0.2300(2) 0.81250(16) 0.0212(6) Uani 1 1 d . . . . .
C90 C 0.5448(3) 0.3272(3) 0.8539(2) 0.0311(7) Uani 1 1 d . . . . .
H90A H 0.611679 0.361196 0.827448 0.047 Uiso 1 1 calc R U . . .
H90B H 0.539452 0.319709 0.911484 0.047 Uiso 1 1 calc R U . . .
H90C H 0.460939 0.362282 0.849005 0.047 Uiso 1 1 calc R U . . .
C91 C 0.4750(3) 0.1787(2) 0.85910(19) 0.0289(7) Uani 1 1 d . . . . .
H91A H 0.392027 0.209965 0.850568 0.043 Uiso 1 1 calc R U . . .
H91B H 0.466591 0.179586 0.917207 0.043 Uiso 1 1 calc R U . . .
H91C H 0.499547 0.114071 0.839173 0.043 Uiso 1 1 calc R U . . .
C92 C 0.7080(3) 0.1787(3) 0.82801(19) 0.0327(7) Uani 1 1 d . . . . .
H92A H 0.730970 0.114076 0.808268 0.049 Uiso 1 1 calc R U . . .
H92B H 0.697380 0.179572 0.886400 0.049 Uiso 1 1 calc R U . . .
H92C H 0.776994 0.209895 0.799243 0.049 Uiso 1 1 calc R U . . .
C93 C 0.6024(3) 0.12176(19) 0.65195(17) 0.0176(6) Uani 1 1 d . . . . .
C94 C 0.6917(3) 0.0398(2) 0.6823(2) 0.0252(6) Uani 1 1 d . . . . .
H94A H 0.778907 0.051108 0.669072 0.038 Uiso 1 1 calc R U . . .
H94B H 0.695913 -0.018399 0.655817 0.038 Uiso 1 1 calc R U . . .
H94C H 0.656634 0.034819 0.741300 0.038 Uiso 1 1 calc R U . . .
C95 C 0.6551(3) 0.1168(2) 0.55859(17) 0.0233(6) Uani 1 1 d . . . . .
H95A H 0.597144 0.163313 0.535673 0.035 Uiso 1 1 calc R U . . .
H95B H 0.659883 0.054455 0.539310 0.035 Uiso 1 1 calc R U . . .
H95C H 0.741869 0.129415 0.541352 0.035 Uiso 1 1 calc R U . . .
C96 C 0.4669(3) 0.1005(2) 0.6752(2) 0.0242(6) Uani 1 1 d . . . . .
H96A H 0.429879 0.103075 0.734429 0.036 Uiso 1 1 calc R U . . .
H96B H 0.474280 0.038130 0.654835 0.036 Uiso 1 1 calc R U . . .
H96C H 0.410403 0.146761 0.651058 0.036 Uiso 1 1 calc R U . . .
Li4 Li 0.6668(7) 0.4035(5) 0.6993(5) 0.0591(19) Uani 1 1 d . . . . .
C73 C 0.9317(4) 0.3955(3) 0.6535(3) 0.0151(8) Uani 0.772(3) 1 d . . P A 1
C74 C 0.8173(4) 0.4811(2) 0.6849(2) 0.0230(7) Uani 0.772(3) 1 d . . P A 1
H74A H 0.757070 0.465306 0.735222 0.035 Uiso 0.772(3) 1 calc R U P A 1
H74B H 0.771908 0.498708 0.643830 0.035 Uiso 0.772(3) 1 calc R U P A 1
H74C H 0.850754 0.533436 0.695400 0.035 Uiso 0.772(3) 1 calc R U P A 1
C75 C 0.9684(4) 0.3583(3) 0.7304(2) 0.0217(7) Uani 0.772(3) 1 d . . P A 1
H75A H 1.052504 0.313460 0.714767 0.032 Uiso 0.772(3) 1 calc R U P A 1
H75B H 0.902142 0.327594 0.764258 0.032 Uiso 0.772(3) 1 calc R U P A 1
H75C H 0.973839 0.410317 0.761175 0.032 Uiso 0.772(3) 1 calc R U P A 1
C76 C 1.0452(6) 0.4347(5) 0.5991(4) 0.0187(12) Uani 0.772(3) 1 d . . P A 1
H76A H 1.120517 0.383198 0.577383 0.028 Uiso 0.772(3) 1 calc R U P A 1
H76B H 1.067554 0.477139 0.631351 0.028 Uiso 0.772(3) 1 calc R U P A 1
H76C H 1.019499 0.468556 0.554174 0.028 Uiso 0.772(3) 1 calc R U P A 1
C77 C 1.0290(4) 0.1842(3) 0.5933(2) 0.0158(7) Uani 0.772(3) 1 d . . P A 1
C78 C 1.0122(4) 0.1336(2) 0.6747(2) 0.0214(7) Uani 0.772(3) 1 d . . P A 1
H78A H 1.082759 0.077712 0.668646 0.032 Uiso 0.772(3) 1 calc R U P A 1
H78B H 0.928902 0.115535 0.691045 0.032 Uiso 0.772(3) 1 calc R U P A 1
H78C H 1.014352 0.175222 0.716327 0.032 Uiso 0.772(3) 1 calc R U P A 1
C79 C 1.1669(7) 0.2002(8) 0.5642(6) 0.0198(16) Uani 0.772(3) 1 d . . P A 1
H79A H 1.178985 0.233866 0.513000 0.030 Uiso 0.772(3) 1 calc R U P A 1
H79B H 1.229819 0.139929 0.555712 0.030 Uiso 0.772(3) 1 calc R U P A 1
H79C H 1.179937 0.236924 0.605265 0.030 Uiso 0.772(3) 1 calc R U P A 1
C80 C 1.0233(4) 0.1137(2) 0.5326(2) 0.0222(7) Uani 0.772(3) 1 d . . P A 1
H80A H 1.048682 0.137392 0.477409 0.033 Uiso 0.772(3) 1 calc R U P A 1
H80B H 0.934746 0.104811 0.545986 0.033 Uiso 0.772(3) 1 calc R U P A 1
H80C H 1.082772 0.053935 0.535878 0.033 Uiso 0.772(3) 1 calc R U P A 1
C81 C 0.8960(4) 0.3374(3) 0.4892(2) 0.0160(8) Uani 0.772(3) 1 d . . P A 1
C83 C 0.8143(4) 0.4383(2) 0.4929(2) 0.0223(7) Uani 0.772(3) 1 d . . P A 1
H83A H 0.728200 0.442511 0.531850 0.033 Uiso 0.772(3) 1 calc R U P A 1
H83B H 0.805447 0.455779 0.439021 0.033 Uiso 0.772(3) 1 calc R U P A 1
H83C H 0.857385 0.480758 0.510191 0.033 Uiso 0.772(3) 1 calc R U P A 1
C84 C 0.8299(4) 0.2786(3) 0.4515(2) 0.0199(7) Uani 0.772(3) 1 d . . P A 1
H84A H 0.882256 0.214494 0.442260 0.030 Uiso 0.772(3) 1 calc R U P A 1
H84B H 0.821707 0.305280 0.399636 0.030 Uiso 0.772(3) 1 calc R U P A 1
H84C H 0.743531 0.278626 0.488573 0.030 Uiso 0.772(3) 1 calc R U P A 1
C73A C 0.8930(17) 0.4112(14) 0.6457(11) 0.028(3) Uani 0.228(3) 1 d D . P A 2
C74A C 0.8127(15) 0.4963(11) 0.6114(11) 0.034(3) Uani 0.228(3) 1 d D . P A 2
H74D H 0.720890 0.494652 0.630057 0.051 Uiso 0.228(3) 1 calc R U P A 2
H74E H 0.843555 0.493549 0.551947 0.051 Uiso 0.228(3) 1 calc R U P A 2
H74F H 0.823410 0.554232 0.630815 0.051 Uiso 0.228(3) 1 calc R U P A 2
C75A C 0.8379(18) 0.4211(14) 0.7375(10) 0.041(4) Uani 0.228(3) 1 d D . P A 2
H75D H 0.745354 0.451339 0.752101 0.061 Uiso 0.228(3) 1 calc R U P A 2
H75E H 0.883459 0.459042 0.757927 0.061 Uiso 0.228(3) 1 calc R U P A 2
H75F H 0.849335 0.359259 0.761605 0.061 Uiso 0.228(3) 1 calc R U P A 2
C76A C 1.030(2) 0.431(2) 0.6233(14) 0.026(5) Uani 0.228(3) 1 d D . P A 2
H76D H 1.085469 0.382919 0.646513 0.039 Uiso 0.228(3) 1 calc R U P A 2
H76E H 1.023513 0.492210 0.645096 0.039 Uiso 0.228(3) 1 calc R U P A 2
H76F H 1.066456 0.429855 0.564072 0.039 Uiso 0.228(3) 1 calc R U P A 2
C77A C 1.0383(17) 0.1946(12) 0.6220(10) 0.028(3) Uani 0.228(3) 1 d D . P A 2
C78A C 1.0476(17) 0.2039(13) 0.7093(9) 0.035(3) Uani 0.228(3) 1 d D . P A 2
H78D H 1.069912 0.263101 0.714861 0.053 Uiso 0.228(3) 1 calc R U P A 2
H78E H 1.114835 0.152148 0.718737 0.053 Uiso 0.228(3) 1 calc R U P A 2
H78F H 0.964033 0.202472 0.749169 0.053 Uiso 0.228(3) 1 calc R U P A 2
C79A C 1.177(3) 0.197(3) 0.572(2) 0.024(5) Uani 0.228(3) 1 d D U P A 2
H79D H 1.185347 0.194493 0.514187 0.036 Uiso 0.228(3) 1 calc R U P A 2
H79E H 1.237700 0.143025 0.585538 0.036 Uiso 0.228(3) 1 calc R U P A 2
H79F H 1.196986 0.254421 0.584954 0.036 Uiso 0.228(3) 1 calc R U P A 2
C80A C 1.0193(17) 0.0965(11) 0.6153(12) 0.039(3) Uani 0.228(3) 1 d D . P A 2
H80D H 0.936546 0.090752 0.653911 0.058 Uiso 0.228(3) 1 calc R U P A 2
H80E H 1.090282 0.050683 0.627642 0.058 Uiso 0.228(3) 1 calc R U P A 2
H80F H 1.019055 0.085268 0.559959 0.058 Uiso 0.228(3) 1 calc R U P A 2
C81A C 0.9177(15) 0.2988(12) 0.4872(11) 0.033(3) Uani 0.228(3) 1 d D . P A 2
C83A C 0.7904(14) 0.3425(14) 0.4685(9) 0.039(3) Uani 0.228(3) 1 d D . P A 2
H83D H 0.734334 0.298267 0.481106 0.059 Uiso 0.228(3) 1 calc R U P A 2
H83E H 0.808999 0.357863 0.410816 0.059 Uiso 0.228(3) 1 calc R U P A 2
H83F H 0.746606 0.399469 0.501583 0.059 Uiso 0.228(3) 1 calc R U P A 2
C84A C 0.9676(17) 0.2015(12) 0.4422(10) 0.038(3) Uani 0.228(3) 1 d D . P A 2
H84D H 1.044985 0.166717 0.455791 0.057 Uiso 0.228(3) 1 calc R U P A 2
H84E H 0.989263 0.210582 0.383384 0.057 Uiso 0.228(3) 1 calc R U P A 2
H84F H 0.899730 0.166370 0.459193 0.057 Uiso 0.228(3) 1 calc R U P A 2
H11A H 0.087(3) 0.684(2) 0.7331(17) 0.012(7) Uiso 1 1 d . . . . .
H11B H 0.228(3) 0.657(2) 0.7390(18) 0.019(7) Uiso 1 1 d . . . . .
H20A H 0.603(3) 0.847(2) 0.941(2) 0.024(8) Uiso 1 1 d . . . . .
H16A H 0.681(3) 0.668(2) 0.804(2) 0.022(8) Uiso 1 1 d . . . . .
H10A H -0.102(4) 0.673(2) 0.856(2) 0.029(9) Uiso 1 1 d . . . . .
H3A H -0.037(4) 1.014(2) 0.830(2) 0.033(9) Uiso 1 1 d . . . . .
H18A H 0.338(3) 0.975(2) 0.863(2) 0.019(8) Uiso 1 1 d . . . . .
H4A H -0.161(3) 0.847(2) 0.859(2) 0.025(8) Uiso 1 1 d . . . . .
H23A H 0.660(4) 0.670(3) 0.941(2) 0.036(10) Uiso 1 1 d . . . . .
H8A H -0.216(3) 0.814(2) 1.0725(19) 0.019(7) Uiso 1 1 d . . . . .
H12A H 0.182(3) 0.508(2) 0.859(2) 0.029(9) Uiso 1 1 d . . . . .
H6A H -0.025(3) 0.647(2) 1.039(2) 0.021(8) Uiso 1 1 d . . . . .
H22A H 0.444(3) 0.549(2) 0.8934(19) 0.023(8) Uiso 1 1 d . . . . .
H22B H 0.589(4) 0.566(2) 0.869(2) 0.027(8) Uiso 1 1 d . . . . .
H15A H 0.504(3) 0.618(2) 0.768(2) 0.023(8) Uiso 1 1 d . . . . .
H12B H 0.157(4) 0.569(3) 0.939(3) 0.050(12) Uiso 1 1 d . . . . .
H8B H -0.192(3) 0.766(2) 0.986(2) 0.022(8) Uiso 1 1 d . . . . .
H23B H 0.562(3) 0.724(2) 1.022(2) 0.026(8) Uiso 1 1 d . . . . .
H18B H 0.227(3) 0.966(2) 0.9380(19) 0.022(8) Uiso 1 1 d . . . . .
H16B H 0.713(4) 0.720(3) 0.723(2) 0.035(9) Uiso 1 1 d . . . . .
H22C H 0.522(4) 0.515(3) 0.956(2) 0.045(11) Uiso 1 1 d . . . . .
H3B H 0.055(4) 0.988(2) 0.887(2) 0.032(9) Uiso 1 1 d . . . . .
H4B H -0.071(3) 0.798(3) 0.779(2) 0.033(9) Uiso 1 1 d . . . . .
H3C H -0.086(3) 0.971(2) 0.915(2) 0.024(8) Uiso 1 1 d . . . . .
H24A H 0.315(3) 0.708(2) 1.0707(19) 0.022(8) Uiso 1 1 d . . . . .
H2A H 0.183(4) 0.808(3) 0.718(2) 0.045(11) Uiso 1 1 d . . . . .
H4C H -0.126(3) 0.908(2) 0.7833(19) 0.022(8) Uiso 1 1 d . . . . .
H12C H 0.272(4) 0.581(3) 0.863(2) 0.035(9) Uiso 1 1 d . . . . .
H14A H 0.552(3) 0.830(2) 0.683(2) 0.027(8) Uiso 1 1 d . . . . .
H11C H 0.146(4) 0.582(3) 0.742(2) 0.034(9) Uiso 1 1 d . . . . .
H20B H 0.533(4) 0.957(3) 0.953(2) 0.034(9) Uiso 1 1 d . . . . .
H16C H 0.687(4) 0.773(3) 0.806(2) 0.046(11) Uiso 1 1 d . . . . .
H14B H 0.514(4) 0.900(3) 0.764(2) 0.046(11) Uiso 1 1 d . . . . .
H19A H 0.268(4) 0.873(3) 1.059(2) 0.037(10) Uiso 1 1 d . . . . .
H10B H -0.035(4) 0.570(3) 0.851(2) 0.034(9) Uiso 1 1 d . . . . .
H10C H -0.079(3) 0.623(2) 0.936(2) 0.027(8) Uiso 1 1 d . . . . .
H8C H -0.192(4) 0.872(3) 0.991(2) 0.038(10) Uiso 1 1 d . . . . .
H15B H 0.549(4) 0.673(2) 0.686(2) 0.032(9) Uiso 1 1 d . . . . .
H15C H 0.398(4) 0.696(2) 0.739(2) 0.032(9) Uiso 1 1 d . . . . .
H14C H 0.404(3) 0.862(2) 0.738(2) 0.027(8) Uiso 1 1 d . . . . .
H20C H 0.575(3) 0.914(2) 0.866(2) 0.029(9) Uiso 1 1 d . . . . .
H23C H 0.612(3) 0.611(3) 1.015(2) 0.031(9) Uiso 1 1 d . . . . .
H19B H 0.412(4) 0.830(3) 1.066(2) 0.044(11) Uiso 1 1 d . . . . .
H6B H -0.059(4) 0.715(3) 1.115(2) 0.036(9) Uiso 1 1 d . . . . .
H18C H 0.331(4) 1.028(3) 0.940(2) 0.043(10) Uiso 1 1 d . . . . .
H24B H 0.284(4) 0.631(3) 1.025(2) 0.038(10) Uiso 1 1 d . . . . .
H7A H -0.044(4) 0.868(3) 1.104(2) 0.041(10) Uiso 1 1 d . . . . .
H19C H 0.349(4) 0.942(3) 1.062(2) 0.047(11) Uiso 1 1 d . . . . .
H7B H -0.006(4) 0.923(3) 1.024(2) 0.043(11) Uiso 1 1 d . . . . .
H6C H 0.084(4) 0.674(3) 1.059(2) 0.040(10) Uiso 1 1 d . . . . .
H7C H 0.092(4) 0.848(3) 1.050(2) 0.049(12) Uiso 1 1 d . . . . .
H24C H 0.395(4) 0.596(3) 1.071(2) 0.035(9) Uiso 1 1 d . . . . .
H2B H 0.085(4) 0.908(3) 0.708(2) 0.041(10) Uiso 1 1 d . . . . .
H2C H 0.193(4) 0.911(3) 0.741(3) 0.057(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
Si1 N1 1.691(3) . ?
Si1 C1 2.002(3) . ?
Si1 C5 1.965(3) . ?
Si1 C9 1.959(3) . ?
Si2 N1 1.688(3) . ?
Si2 C13 1.963(3) . ?
Si2 C17 1.987(3) . ?
Si2 C21 1.957(3) . ?
N1 Li1 1.916(6) . ?
C1 C2 1.561(4) . ?
C1 C3 1.541(4) . ?
C1 C4 1.544(4) . ?
C2 H2A 1.05(4) . ?
C2 H2B 0.97(4) . ?
C2 H2C 0.98(4) . ?
C3 H3A 0.99(4) . ?
C3 H3B 1.00(4) . ?
C3 H3C 0.96(4) . ?
C4 H4A 0.97(3) . ?
C4 H4B 0.96(4) . ?
C4 H4C 0.96(3) . ?
C5 C6 1.531(4) . ?
C5 C7 1.540(4) . ?
C5 C8 1.540(4) . ?
C6 H6A 0.96(3) . ?
C6 H6B 1.00(4) . ?
C6 H6C 0.94(4) . ?
C7 H7A 0.94(4) . ?
C7 H7B 0.97(4) . ?
C7 H7C 0.93(4) . ?
C8 H8A 0.99(3) . ?
C8 H8B 0.99(3) . ?
C8 H8C 0.95(4) . ?
C9 C10 1.543(4) . ?
C9 C11 1.543(4) . ?
C9 C12 1.539(4) . ?
C10 H10A 0.96(4) . ?
C10 H10B 0.92(4) . ?
C10 H10C 1.00(3) . ?
C11 H11A 0.97(3) . ?
C11 H11B 0.96(3) . ?
C11 H11C 0.93(4) . ?
C12 H12A 1.02(3) . ?
C12 H12B 0.93(4) . ?
C12 H12C 0.99(4) . ?
C13 C14 1.546(4) . ?
C13 C15 1.539(4) . ?
C13 C16 1.538(4) . ?
C14 H14A 0.98(4) . ?
C14 H14B 1.04(4) . ?
C14 H14C 1.01(4) . ?
C15 H15A 0.98(3) . ?
C15 H15B 0.95(4) . ?
C15 H15C 1.02(4) . ?
C16 H16A 0.94(3) . ?
C16 H16B 0.98(4) . ?
C16 H16C 0.97(4) . ?
C17 C18 1.543(4) . ?
C17 C19 1.543(4) . ?
C17 C20 1.541(4) . ?
C18 H18A 0.96(3) . ?
C18 H18B 0.96(3) . ?
C18 H18C 1.04(4) . ?
C19 H19A 0.94(4) . ?
C19 H19B 1.08(4) . ?
C19 H19C 0.94(4) . ?
C20 H20A 1.01(3) . ?
C20 H20B 0.93(4) . ?
C20 H20C 1.01(3) . ?
C21 C22 1.555(4) . ?
C21 C23 1.550(4) . ?
C21 C24 1.534(4) . ?
C22 H22A 0.99(3) . ?
C22 H22B 1.00(4) . ?
C22 H22C 1.01(4) . ?
C23 H23A 0.99(4) . ?
C23 H23B 0.96(3) . ?
C23 H23C 1.01(4) . ?
C24 H24A 1.01(3) . ?
C24 H24B 0.97(4) . ?
C24 H24C 1.04(4) . ?
Li1 H18A 2.02(3) . ?
Li1 H18B 1.99(3) . ?
Li1 H3B 1.99(4) . ?
Li1 H14C 2.24(4) . ?
Li1 H2C 1.89(4) . ?
Si3 N2 1.693(3) . ?
Si3 C25 1.987(3) . ?
Si3 C29 1.967(3) . ?
Si3 C33 1.962(3) . ?
Si4 N2 1.684(3) . ?
Si4 C37 1.988(3) . ?
Si4 C41 1.965(3) . ?
Si4 C45 1.956(3) . ?
N2 Li2 1.913(7) . ?
C25 C26 1.547(4) . ?
C25 C27 1.543(4) . ?
C25 C28 1.535(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.544(4) . ?
C29 C31 1.535(4) . ?
C29 C32 1.548(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.531(4) . ?
C33 C35 1.547(4) . ?
C33 C36 1.541(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.548(4) . ?
C37 C39 1.549(4) . ?
C37 C40 1.543(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.541(4) . ?
C41 C43 1.537(4) . ?
C41 C44 1.543(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.555(4) . ?
C45 C47 1.543(4) . ?
C45 C48 1.539(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Si5 N3 1.687(3) . ?
Si5 C49 1.988(3) . ?
Si5 C53 1.956(3) . ?
Si5 C57 1.965(3) . ?
Si6 N3 1.698(3) . ?
Si6 C61 1.978(3) . ?
Si6 C65 1.964(3) . ?
Si6 C69 1.949(3) . ?
N3 Li3 1.920(6) . ?
C49 C50 1.555(4) . ?
C49 C51 1.553(4) . ?
C49 C52 1.547(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.549(4) . ?
C53 C55 1.530(4) . ?
C53 C56 1.543(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.542(4) . ?
C57 C59 1.545(4) . ?
C57 C60 1.531(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.542(4) . ?
C61 C63 1.536(4) . ?
C61 C64 1.548(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.553(4) . ?
C65 C67 1.536(4) . ?
C65 C68 1.535(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.546(4) . ?
C69 C71 1.557(4) . ?
C69 C72 1.532(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Si7 N4 1.690(3) . ?
Si7 C73 1.991(4) . ?
Si7 C77 1.939(4) . ?
Si7 C81 1.983(4) . ?
Si7 C73A 1.93(2) . ?
Si7 C77A 2.043(18) . ?
Si7 C81A 1.892(18) . ?
Si8 N4 1.694(3) . ?
Si8 C85 1.982(3) . ?
Si8 C89 1.970(3) . ?
Si8 C93 1.956(3) . ?
N4 Li4 1.905(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 H82D 0.9800 . ?
C82 H82E 0.9800 . ?
C82 H82F 0.9800 . ?
C82 C81 1.524(5) . ?
C82 C81A 1.538(15) . ?
C85 C86 1.536(4) . ?
C85 C87 1.549(4) . ?
C85 C88 1.545(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.550(4) . ?
C89 C91 1.541(4) . ?
C89 C92 1.537(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.551(4) . ?
C93 C95 1.540(4) . ?
C93 C96 1.542(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C73 C74 1.551(5) . ?
C73 C75 1.543(5) . ?
C73 C76 1.542(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.539(5) . ?
C77 C79 1.535(8) . ?
C77 C80 1.541(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.545(5) . ?
C81 C84 1.541(5) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C73A C74A 1.561(17) . ?
C73A C75A 1.518(18) . ?
C73A C76A 1.544(19) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C77A C78A 1.558(17) . ?
C77A C79A 1.53(2) . ?
C77A C80A 1.527(17) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81A C83A 1.533(17) . ?
C81A C84A 1.568(17) . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 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 Si1 C1 106.76(12) . . ?
N1 Si1 C5 112.14(12) . . ?
N1 Si1 C9 113.92(13) . . ?
C5 Si1 C1 107.40(12) . . ?
C9 Si1 C1 107.25(11) . . ?
C9 Si1 C5 109.04(12) . . ?
N1 Si2 C13 107.90(12) . . ?
N1 Si2 C17 107.96(13) . . ?
N1 Si2 C21 117.16(12) . . ?
C13 Si2 C17 107.70(12) . . ?
C21 Si2 C13 108.09(13) . . ?
C21 Si2 C17 107.69(12) . . ?
Si1 N1 Li1 92.3(2) . . ?
Si2 N1 Si1 168.15(16) . . ?
Si2 N1 Li1 99.5(2) . . ?
C2 C1 Si1 112.15(19) . . ?
C3 C1 Si1 114.63(19) . . ?
C3 C1 C2 107.0(2) . . ?
C3 C1 C4 105.3(2) . . ?
C4 C1 Si1 111.78(18) . . ?
C4 C1 C2 105.4(2) . . ?
C1 C2 H2A 114(2) . . ?
C1 C2 H2B 109(2) . . ?
C1 C2 H2C 117(3) . . ?
H2A C2 H2B 109(3) . . ?
H2A C2 H2C 108(3) . . ?
H2B C2 H2C 100(3) . . ?
C1 C3 H3A 110(2) . . ?
C1 C3 H3B 117(2) . . ?
C1 C3 H3C 110.2(19) . . ?
H3A C3 H3B 106(3) . . ?
H3A C3 H3C 107(3) . . ?
H3B C3 H3C 106(3) . . ?
C1 C4 H4A 113.2(19) . . ?
C1 C4 H4B 110(2) . . ?
C1 C4 H4C 108.5(19) . . ?
H4A C4 H4B 106(3) . . ?
H4A C4 H4C 107(3) . . ?
H4B C4 H4C 112(3) . . ?
C6 C5 Si1 111.6(2) . . ?
C6 C5 C7 106.1(2) . . ?
C6 C5 C8 106.9(2) . . ?
C7 C5 Si1 108.7(2) . . ?
C7 C5 C8 107.6(3) . . ?
C8 C5 Si1 115.46(19) . . ?
C5 C6 H6A 112.2(19) . . ?
C5 C6 H6B 107(2) . . ?
C5 C6 H6C 115(2) . . ?
H6A C6 H6B 109(3) . . ?
H6A C6 H6C 103(3) . . ?
H6B C6 H6C 109(3) . . ?
C5 C7 H7A 109(2) . . ?
C5 C7 H7B 114(2) . . ?
C5 C7 H7C 110(3) . . ?
H7A C7 H7B 111(3) . . ?
H7A C7 H7C 106(3) . . ?
H7B C7 H7C 106(3) . . ?
C5 C8 H8A 106.5(18) . . ?
C5 C8 H8B 111.1(19) . . ?
C5 C8 H8C 112(2) . . ?
H8A C8 H8B 109(3) . . ?
H8A C8 H8C 110(3) . . ?
H8B C8 H8C 108(3) . . ?
C10 C9 Si1 115.0(2) . . ?
C11 C9 Si1 113.5(2) . . ?
C11 C9 C10 106.4(2) . . ?
C12 C9 Si1 107.93(18) . . ?
C12 C9 C10 107.9(2) . . ?
C12 C9 C11 105.7(3) . . ?
C9 C10 H10A 111(2) . . ?
C9 C10 H10B 108(2) . . ?
C9 C10 H10C 111.1(19) . . ?
H10A C10 H10B 108(3) . . ?
H10A C10 H10C 109(3) . . ?
H10B C10 H10C 110(3) . . ?
C9 C11 H11A 111.8(17) . . ?
C9 C11 H11B 111.0(18) . . ?
C9 C11 H11C 108(2) . . ?
H11A C11 H11B 108(2) . . ?
H11A C11 H11C 106(3) . . ?
H11B C11 H11C 112(3) . . ?
C9 C12 H12A 108.3(19) . . ?
C9 C12 H12B 111(3) . . ?
C9 C12 H12C 108(2) . . ?
H12A C12 H12B 111(3) . . ?
H12A C12 H12C 109(3) . . ?
H12B C12 H12C 109(3) . . ?
C14 C13 Si2 112.0(2) . . ?
C15 C13 Si2 109.6(2) . . ?
C15 C13 C14 105.6(2) . . ?
C16 C13 Si2 115.76(19) . . ?
C16 C13 C14 105.9(2) . . ?
C16 C13 C15 107.4(2) . . ?
C13 C14 H14A 108(2) . . ?
C13 C14 H14B 114(2) . . ?
C13 C14 H14C 110.0(19) . . ?
H14A C14 H14B 111(3) . . ?
H14A C14 H14C 107(3) . . ?
H14B C14 H14C 107(3) . . ?
C13 C15 H15A 109.7(18) . . ?
C13 C15 H15B 109(2) . . ?
C13 C15 H15C 109(2) . . ?
H15A C15 H15B 111(3) . . ?
H15A C15 H15C 107(3) . . ?
H15B C15 H15C 110(3) . . ?
C13 C16 H16A 108(2) . . ?
C13 C16 H16B 109(2) . . ?
C13 C16 H16C 111(2) . . ?
H16A C16 H16B 108(3) . . ?
H16A C16 H16C 111(3) . . ?
H16B C16 H16C 110(3) . . ?
C18 C17 Si2 110.79(19) . . ?
C19 C17 Si2 112.9(2) . . ?
C19 C17 C18 104.5(3) . . ?
C20 C17 Si2 115.1(2) . . ?
C20 C17 C18 106.6(3) . . ?
C20 C17 C19 106.3(2) . . ?
C17 C18 H18A 115(2) . . ?
C17 C18 H18B 114(2) . . ?
C17 C18 H18C 110(2) . . ?
H18A C18 H18B 105(3) . . ?
H18A C18 H18C 102(3) . . ?
H18B C18 H18C 110(3) . . ?
C17 C19 H19A 112(2) . . ?
C17 C19 H19B 110(2) . . ?
C17 C19 H19C 112(2) . . ?
H19A C19 H19B 106(3) . . ?
H19A C19 H19C 108(3) . . ?
H19B C19 H19C 109(3) . . ?
C17 C20 H20A 109.8(18) . . ?
C17 C20 H20B 108(2) . . ?
C17 C20 H20C 111.5(19) . . ?
H20A C20 H20B 113(3) . . ?
H20A C20 H20C 109(3) . . ?
H20B C20 H20C 106(3) . . ?
C22 C21 Si2 113.90(19) . . ?
C23 C21 Si2 114.18(19) . . ?
C23 C21 C22 105.0(2) . . ?
C24 C21 Si2 109.8(2) . . ?
C24 C21 C22 105.5(2) . . ?
C24 C21 C23 108.0(2) . . ?
C21 C22 H22A 113.8(19) . . ?
C21 C22 H22B 108.5(19) . . ?
C21 C22 H22C 107(2) . . ?
H22A C22 H22B 108(3) . . ?
H22A C22 H22C 105(3) . . ?
H22B C22 H22C 114(3) . . ?
C21 C23 H23A 113(2) . . ?
C21 C23 H23B 113(2) . . ?
C21 C23 H23C 107.9(19) . . ?
H23A C23 H23B 111(3) . . ?
H23A C23 H23C 99(3) . . ?
H23B C23 H23C 111(3) . . ?
C21 C24 H24A 112.0(18) . . ?
C21 C24 H24B 112(2) . . ?
C21 C24 H24C 107(2) . . ?
H24A C24 H24B 106(3) . . ?
H24A C24 H24C 111(3) . . ?
H24B C24 H24C 109(3) . . ?
N1 Li1 H18A 113.6(10) . . ?
N1 Li1 H18B 95.8(9) . . ?
N1 Li1 H3B 118.7(11) . . ?
N1 Li1 H14C 96.0(9) . . ?
N1 Li1 H2C 120.8(14) . . ?
H18A Li1 H18B 44.5(13) . . ?
H18A Li1 H3B 97.1(14) . . ?
H18A Li1 H14C 75.6(13) . . ?
H18A Li1 H2C 114.8(16) . . ?
H18B Li1 H3B 70.4(14) . . ?
H18B Li1 H14C 118.3(14) . . ?
H18B Li1 H2C 143.1(16) . . ?
H3B Li1 H14C 143.9(14) . . ?
H3B Li1 H2C 86.5(17) . . ?
H14C Li1 H2C 66.1(16) . . ?
N2 Si3 C25 108.18(12) . . ?
N2 Si3 C29 108.68(13) . . ?
N2 Si3 C33 116.18(12) . . ?
C29 Si3 C25 107.52(12) . . ?
C33 Si3 C25 107.53(13) . . ?
C33 Si3 C29 108.43(12) . . ?
N2 Si4 C37 106.48(12) . . ?
N2 Si4 C41 111.88(13) . . ?
N2 Si4 C45 114.59(12) . . ?
C41 Si4 C37 107.26(12) . . ?
C45 Si4 C37 107.66(13) . . ?
C45 Si4 C41 108.63(12) . . ?
Si3 N2 Li2 97.7(2) . . ?
Si4 N2 Si3 168.80(16) . . ?
Si4 N2 Li2 93.5(2) . . ?
C26 C25 Si3 110.3(2) . . ?
C27 C25 Si3 114.30(19) . . ?
C27 C25 C26 106.6(2) . . ?
C28 C25 Si3 113.12(19) . . ?
C28 C25 C26 105.4(2) . . ?
C28 C25 C27 106.6(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Si3 112.82(19) . . ?
C30 C29 C32 105.9(2) . . ?
C31 C29 Si3 109.13(19) . . ?
C31 C29 C30 105.5(3) . . ?
C31 C29 C32 108.1(2) . . ?
C32 C29 Si3 114.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Si3 109.2(2) . . ?
C34 C33 C35 106.4(2) . . ?
C34 C33 C36 108.5(2) . . ?
C35 C33 Si3 112.8(2) . . ?
C36 C33 Si3 114.01(19) . . ?
C36 C33 C35 105.7(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Si4 114.3(2) . . ?
C38 C37 C39 106.2(2) . . ?
C39 C37 Si4 112.3(2) . . ?
C40 C37 Si4 113.12(19) . . ?
C40 C37 C38 104.9(2) . . ?
C40 C37 C39 105.2(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Si4 108.35(19) . . ?
C42 C41 C44 107.4(2) . . ?
C43 C41 Si4 112.5(2) . . ?
C43 C41 C42 106.0(3) . . ?
C43 C41 C44 106.0(2) . . ?
C44 C41 Si4 116.0(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Si4 113.53(19) . . ?
C47 C45 Si4 114.92(19) . . ?
C47 C45 C46 106.2(2) . . ?
C48 C45 Si4 108.2(2) . . ?
C48 C45 C46 105.4(2) . . ?
C48 C45 C47 108.0(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 Si5 C49 106.20(11) . . ?
N3 Si5 C53 114.60(12) . . ?
N3 Si5 C57 112.60(12) . . ?
C53 Si5 C49 106.89(12) . . ?
C53 Si5 C57 108.86(12) . . ?
C57 Si5 C49 107.25(13) . . ?
N3 Si6 C61 107.91(13) . . ?
N3 Si6 C65 109.15(12) . . ?
N3 Si6 C69 116.73(11) . . ?
C65 Si6 C61 107.20(14) . . ?
C69 Si6 C61 107.49(13) . . ?
C69 Si6 C65 107.97(14) . . ?
Si5 N3 Si6 166.92(14) . . ?
Si5 N3 Li3 93.8(2) . . ?
Si6 N3 Li3 99.3(2) . . ?
C50 C49 Si5 111.63(19) . . ?
C51 C49 Si5 113.41(19) . . ?
C51 C49 C50 108.3(2) . . ?
C52 C49 Si5 113.50(18) . . ?
C52 C49 C50 104.9(2) . . ?
C52 C49 C51 104.5(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 Si5 112.39(19) . . ?
C55 C53 Si5 108.66(19) . . ?
C55 C53 C54 105.7(3) . . ?
C55 C53 C56 107.7(2) . . ?
C56 C53 Si5 115.1(2) . . ?
C56 C53 C54 106.8(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 Si5 112.1(2) . . ?
C58 C57 C59 106.4(2) . . ?
C59 C57 Si5 115.36(19) . . ?
C60 C57 Si5 109.34(19) . . ?
C60 C57 C58 105.8(2) . . ?
C60 C57 C59 107.4(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Si6 110.2(2) . . ?
C62 C61 C64 104.0(3) . . ?
C63 C61 Si6 116.1(2) . . ?
C63 C61 C62 107.4(3) . . ?
C63 C61 C64 106.4(3) . . ?
C64 C61 Si6 111.9(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 Si6 112.8(2) . . ?
C67 C65 Si6 115.3(2) . . ?
C67 C65 C66 106.1(2) . . ?
C68 C65 Si6 109.3(2) . . ?
C68 C65 C66 105.6(3) . . ?
C68 C65 C67 107.1(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 Si6 114.51(19) . . ?
C70 C69 C71 104.2(2) . . ?
C71 C69 Si6 114.0(2) . . ?
C72 C69 Si6 109.2(2) . . ?
C72 C69 C70 108.6(3) . . ?
C72 C69 C71 105.8(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 Si7 C73 109.30(15) . . ?
N4 Si7 C77 114.71(15) . . ?
N4 Si7 C81 110.54(15) . . ?
N4 Si7 C73A 101.8(5) . . ?
N4 Si7 C77A 114.1(5) . . ?
N4 Si7 C81A 112.5(5) . . ?
C77 Si7 C73 107.63(18) . . ?
C77 Si7 C81 108.45(18) . . ?
C81 Si7 C73 105.80(17) . . ?
C73A Si7 C77A 107.7(6) . . ?
C81A Si7 C73A 112.8(7) . . ?
C81A Si7 C77A 107.8(7) . . ?
N4 Si8 C85 107.76(12) . . ?
N4 Si8 C89 107.91(12) . . ?
N4 Si8 C93 116.82(12) . . ?
C89 Si8 C85 106.93(13) . . ?
C93 Si8 C85 108.28(12) . . ?
C93 Si8 C89 108.74(12) . . ?
Si7 N4 Si8 165.66(15) . . ?
Si7 N4 Li4 99.2(2) . . ?
Si8 N4 Li4 95.1(3) . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
H82D C82 H82E 109.5 . . ?
H82D C82 H82F 109.5 . . ?
H82E C82 H82F 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
C81A C82 H82D 109.5 . . ?
C81A C82 H82E 109.5 . . ?
C81A C82 H82F 109.5 . . ?
C86 C85 Si8 113.1(2) . . ?
C86 C85 C87 106.3(2) . . ?
C86 C85 C88 103.9(2) . . ?
C87 C85 Si8 114.75(19) . . ?
C88 C85 Si8 111.1(2) . . ?
C88 C85 C87 106.9(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 Si8 111.2(2) . . ?
C91 C89 Si8 115.52(19) . . ?
C91 C89 C90 106.9(3) . . ?
C92 C89 Si8 109.8(2) . . ?
C92 C89 C90 105.4(2) . . ?
C92 C89 C91 107.5(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 Si8 110.66(18) . . ?
C95 C93 Si8 111.37(19) . . ?
C95 C93 C94 105.8(3) . . ?
C95 C93 C96 107.0(2) . . ?
C96 C93 Si8 114.5(2) . . ?
C96 C93 C94 107.1(2) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C74 C73 Si7 115.2(3) . . ?
C75 C73 Si7 109.7(3) . . ?
C75 C73 C74 103.9(3) . . ?
C76 C73 Si7 114.2(3) . . ?
C76 C73 C74 106.0(4) . . ?
C76 C73 C75 107.1(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 Si7 111.6(3) . . ?
C78 C77 C80 105.4(3) . . ?
C79 C77 Si7 115.4(5) . . ?
C79 C77 C78 108.1(5) . . ?
C79 C77 C80 106.2(5) . . ?
C80 C77 Si7 109.6(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 Si7 116.8(3) . . ?
C82 C81 C83 106.6(3) . . ?
C82 C81 C84 108.2(3) . . ?
C83 C81 Si7 109.6(2) . . ?
C84 C81 Si7 109.7(2) . . ?
C84 C81 C83 105.3(3) . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C74A C73A Si7 111.6(12) . . ?
C75A C73A Si7 115.0(13) . . ?
C75A C73A C74A 105.6(15) . . ?
C75A C73A C76A 106.6(15) . . ?
C76A C73A Si7 113.4(15) . . ?
C76A C73A C74A 103.8(17) . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C73A C75A H75D 109.5 . . ?
C73A C75A H75E 109.5 . . ?
C73A C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C73A C76A H76D 109.5 . . ?
C73A C76A H76E 109.5 . . ?
C73A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C78A C77A Si7 111.7(11) . . ?
C79A C77A Si7 118(2) . . ?
C79A C77A C78A 100(2) . . ?
C80A C77A Si7 111.9(11) . . ?
C80A C77A C78A 106.1(14) . . ?
C80A C77A C79A 108(2) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C79A H79D 109.5 . . ?
C77A C79A H79E 109.5 . . ?
C77A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77A C80A H80D 109.5 . . ?
C77A C80A H80E 109.5 . . ?
C77A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C82 C81A Si7 121.5(10) . . ?
C82 C81A C84A 92.4(11) . . ?
C83A C81A Si7 110.5(10) . . ?
C83A C81A C82 110.1(12) . . ?
C83A C81A C84A 104.9(14) . . ?
C84A C81A Si7 115.2(11) . . ?
C81A C83A H83D 109.5 . . ?
C81A C83A H83E 109.5 . . ?
C81A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C81A C84A H84D 109.5 . . ?
C81A C84A H84E 109.5 . . ?
C81A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 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
C1 Si1 N1 Si2 -173.6(8) . . . . ?
C1 Si1 N1 Li1 11.9(2) . . . . ?
C5 Si1 N1 Si2 69.1(9) . . . . ?
C5 Si1 N1 Li1 -105.4(2) . . . . ?
C9 Si1 N1 Si2 -55.4(9) . . . . ?
C9 Si1 N1 Li1 130.1(2) . . . . ?
C13 Si2 N1 Si1 117.8(8) . . . . ?
C13 Si2 N1 Li1 -67.8(2) . . . . ?
C17 Si2 N1 Si1 -126.1(8) . . . . ?
C17 Si2 N1 Li1 48.3(2) . . . . ?
C21 Si2 N1 Si1 -4.4(9) . . . . ?
C21 Si2 N1 Li1 170.0(2) . . . . ?
C25 Si3 N2 Si4 133.3(9) . . . . ?
C25 Si3 N2 Li2 -49.2(3) . . . . ?
C29 Si3 N2 Si4 -110.2(9) . . . . ?
C29 Si3 N2 Li2 67.2(3) . . . . ?
C33 Si3 N2 Si4 12.4(10) . . . . ?
C33 Si3 N2 Li2 -170.2(2) . . . . ?
C37 Si4 N2 Si3 166.1(9) . . . . ?
C37 Si4 N2 Li2 -11.4(3) . . . . ?
C41 Si4 N2 Si3 -77.0(9) . . . . ?
C41 Si4 N2 Li2 105.5(2) . . . . ?
C45 Si4 N2 Si3 47.2(10) . . . . ?
C45 Si4 N2 Li2 -130.3(2) . . . . ?
C49 Si5 N3 Si6 165.2(7) . . . . ?
C49 Si5 N3 Li3 -11.1(2) . . . . ?
C53 Si5 N3 Si6 47.5(8) . . . . ?
C53 Si5 N3 Li3 -128.9(2) . . . . ?
C57 Si5 N3 Si6 -77.7(8) . . . . ?
C57 Si5 N3 Li3 106.0(2) . . . . ?
C61 Si6 N3 Si5 131.9(7) . . . . ?
C61 Si6 N3 Li3 -51.8(2) . . . . ?
C65 Si6 N3 Si5 -112.0(8) . . . . ?
C65 Si6 N3 Li3 64.3(2) . . . . ?
C69 Si6 N3 Si5 10.8(8) . . . . ?
C69 Si6 N3 Li3 -172.9(2) . . . . ?
N4 Si7 C81A C82 163.0(9) . . . . ?
N4 Si7 C81A C83A 31.7(13) . . . . ?
N4 Si7 C81A C84A -87.0(11) . . . . ?
C85 Si8 N4 Si7 -132.7(7) . . . . ?
C85 Si8 N4 Li4 44.8(3) . . . . ?
C89 Si8 N4 Si7 112.1(7) . . . . ?
C89 Si8 N4 Li4 -70.3(3) . . . . ?
C93 Si8 N4 Si7 -10.7(7) . . . . ?
C93 Si8 N4 Li4 166.9(3) . . . . ?
C73 Si7 N4 Si8 -156.4(7) . . . . ?
C73 Si7 N4 Li4 26.1(3) . . . . ?
C77 Si7 N4 Si8 -35.5(7) . . . . ?
C77 Si7 N4 Li4 147.0(3) . . . . ?
C81 Si7 N4 Si8 87.5(7) . . . . ?
C81 Si7 N4 Li4 -90.0(3) . . . . ?
C73A Si7 N4 Si8 -169.1(8) . . . . ?
C73A Si7 N4 Li4 13.4(6) . . . . ?
C73A Si7 C81A C82 48.5(14) . . . . ?
C73A Si7 C81A C83A -82.9(13) . . . . ?
C73A Si7 C81A C84A 158.4(11) . . . . ?
C77A Si7 N4 Si8 -53.3(9) . . . . ?
C77A Si7 N4 Li4 129.2(6) . . . . ?
C77A Si7 C81A C82 -70.3(13) . . . . ?
C77A Si7 C81A C83A 158.4(11) . . . . ?
C77A Si7 C81A C84A 39.6(12) . . . . ?
C81A Si7 N4 Si8 69.9(9) . . . . ?
C81A Si7 N4 Li4 -107.6(6) . . . . ?

_olex2_date_sample_data_collection 2023-03-09
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.348
_oxdiff_exptl_absorpt_empirical_full_min 0.603
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.526(18)
2 0.474(18)

