# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_e21msh26
_database_code_depnum_ccdc_archive 'CCDC 2217279'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H76 Mg N3 Na2 Si3, C3 H7'
_chemical_formula_sum            'C48 H83 Mg N3 Na2 Si3'
_chemical_formula_weight         856.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
Na Na 0.0362 0.0249 '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      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                   10.4759(3)
_cell_length_b                   12.0459(4)
_cell_length_c                   23.1083(8)
_cell_angle_alpha                76.271(3)
_cell_angle_beta                 78.238(3)
_cell_angle_gamma                69.189(3)
_cell_volume                     2624.90(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13707
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.8250
_cell_measurement_theta_min      3.2280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.144
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45674
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.317
_diffrn_reflns_theta_min         2.961
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10400
_reflns_number_total             13937
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         13937
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.025
_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)+(0.0528P)²+0.8077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          
;
The asymmetric unit comprises half of a dimer (the remainder of which is generated 
via a crystallographic inversion centre) plus half of a molecule of hexane which 
is disordered in a 70:30 ratio. The latter is also proximate to a centre of 
inversion, which serves to complete both fragments. With the inclusion of 
distance and ADP restraints, this region of the electron density map 
modelled well. The hydride at the centre of the metal triangle  was l
ocated and refined without with a riding Uiso value.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Mg(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C48A
 1.54 with sigma of 0.02
 C46-C48 \\sim C46A-C48A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.04
 C48-C46A \\sim C48A-C46 \\sim C48-C47 \\sim C48A-C47A \\sim C47-C47_$1 \\sim
C47A-C47A_$1 ~
 C48_$1-C47_$1 \\sim C48A_$1-C47A_$1 \\sim C48A_$1-C46_$1 \\sim C48_$1-C46A_$1
 with sigma of 0.005
 C46A_$1-C47_$1 \\sim C48A_$1-C47A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C46A \\sim C46A \\sim C47 \\sim C47 \\sim C48 \\sim C48 \\sim C46 \\sim C46
\\sim C47A \\sim C47A \\sim C48A \\sim C48A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C46A(0.7) H46A(0.7) H46B(0.7) H46C(0.7) C47(0.7) H47A(0.7)
 H47B(0.7) C48(0.7) H48A(0.7) H48B(0.7) C46(0.3) H46D(0.3) H46E(0.3) H46F(0.3)
 C47A(0.3) H47C(0.3) H47D(0.3) C48A(0.3) H48C(0.3) H48D(0.3)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C37(H37), C40(H40)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C45(H45A,H45B), C47(H47A,H47B), C48(H48A,
 H48B), C47A(H47C,H47D), C48A(H48C,H48D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C33(H33), C34(H34),
 C35(H35)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46A(H46A,H46B,
 H46C), C46(H46D,H46E,H46F)
;
_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 0.06187(4) 1.04846(4) 0.85699(2) 0.02337(10) Uani 1 1 d . . . . .
Si2 Si 0.29913(5) 0.70620(4) 0.92615(2) 0.02879(11) Uani 1 1 d . . . . .
Si3 Si 0.23183(4) 0.88497(4) 0.49223(2) 0.01951(9) Uani 1 1 d . . . . .
Mg1 Mg 0.22788(6) 0.82227(4) 0.78963(2) 0.02306(12) Uani 1 1 d . . . . .
H1 H 0.2495(17) 0.7858(15) 0.7152(8) 0.028 Uiso 1 1 d . U . . .
Na1 Na 0.29442(7) 0.59375(6) 0.70836(3) 0.02900(15) Uani 1 1 d . . . . .
Na2 Na 0.23648(8) 0.92466(6) 0.63030(3) 0.03705(17) Uani 1 1 d . . . . .
N1 N 0.15370(13) 0.99672(11) 0.79299(6) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.27701(14) 0.68857(11) 0.85793(6) 0.0238(3) Uani 1 1 d . . . . .
N3 N 0.25364(13) 0.80766(11) 0.56232(6) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.19324(16) 1.05729(13) 0.73646(7) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.09622(17) 1.13335(14) 0.69634(7) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.1430(2) 1.18195(16) 0.63825(8) 0.0367(4) Uani 1 1 d . . . . .
H3 H 0.0789 1.2321 0.6128 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2819(2) 1.15773(17) 0.61741(8) 0.0400(4) Uani 1 1 d . . . . .
H4 H 0.3110 1.1899 0.5783 0.048 Uiso 1 1 calc R U . . .
C5 C 0.37656(19) 1.08520(16) 0.65559(8) 0.0343(4) Uani 1 1 d . . . . .
H5 H 0.4700 1.0689 0.6416 0.041 Uiso 1 1 calc R U . . .
C6 C 0.33653(16) 1.03541(14) 0.71466(7) 0.0251(3) Uani 1 1 d . . . . .
C7 C -0.05678(18) 1.15662(16) 0.71598(8) 0.0341(4) Uani 1 1 d . . . . .
H7 H -0.0728 1.1538 0.7595 0.041 Uiso 1 1 calc R U . . .
C8 C -0.0999(2) 1.0562(2) 0.70463(10) 0.0467(5) Uani 1 1 d . . . . .
H8A H -0.0852 1.0560 0.6623 0.070 Uiso 1 1 calc R U . . .
H8B H -0.1957 1.0695 0.7195 0.070 Uiso 1 1 calc R U . . .
H8C H -0.0459 0.9798 0.7250 0.070 Uiso 1 1 calc R U . . .
C9 C -0.1480(2) 1.2803(2) 0.68749(11) 0.0562(6) Uani 1 1 d . . . . .
H9A H -0.1187 1.3424 0.6945 0.084 Uiso 1 1 calc R U . . .
H9B H -0.2421 1.2920 0.7051 0.084 Uiso 1 1 calc R U . . .
H9C H -0.1405 1.2839 0.6450 0.084 Uiso 1 1 calc R U . . .
C10 C 0.44564(16) 0.96597(15) 0.75611(8) 0.0276(3) Uani 1 1 d . . . . .
H10 H 0.4124 0.9047 0.7847 0.033 Uiso 1 1 calc R U . . .
C11 C 0.58663(19) 0.89986(19) 0.72426(10) 0.0426(5) Uani 1 1 d . . . . .
H11A H 0.6277 0.9579 0.6997 0.064 Uiso 1 1 calc R U . . .
H11B H 0.5750 0.8514 0.6995 0.064 Uiso 1 1 calc R U . . .
H11C H 0.6454 0.8490 0.7537 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4613(2) 1.04949(18) 0.79210(9) 0.0434(5) Uani 1 1 d . . . . .
H12A H 0.5265 1.0039 0.8198 0.065 Uiso 1 1 calc R U . . .
H12B H 0.3739 1.0864 0.8140 0.065 Uiso 1 1 calc R U . . .
H12C H 0.4936 1.1110 0.7653 0.065 Uiso 1 1 calc R U . . .
C13 C -0.11056(18) 1.02467(18) 0.87661(9) 0.0389(4) Uani 1 1 d . . . . .
H13A H -0.1689 1.0749 0.8469 0.058 Uiso 1 1 calc R U . . .
H13B H -0.1521 1.0454 0.9153 0.058 Uiso 1 1 calc R U . . .
H13C H -0.0989 0.9415 0.8776 0.058 Uiso 1 1 calc R U . . .
C14 C 0.03674(19) 1.21260(15) 0.85057(8) 0.0330(4) Uani 1 1 d . . . . .
H14A H 0.1240 1.2231 0.8493 0.049 Uiso 1 1 calc R U . . .
H14B H -0.0245 1.2419 0.8847 0.049 Uiso 1 1 calc R U . . .
H14C H -0.0021 1.2570 0.8144 0.049 Uiso 1 1 calc R U . . .
C15 C 0.15262(19) 0.96846(14) 0.92500(7) 0.0306(4) Uani 1 1 d . . . . .
H15A H 0.2471 0.9684 0.9142 0.037 Uiso 1 1 calc R U . . .
H15B H 0.1108 1.0178 0.9558 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1577(2) 0.83734(15) 0.95456(7) 0.0349(4) Uani 1 1 d . . . . .
H16A H 0.0706 0.8292 0.9514 0.042 Uiso 1 1 calc R U . . .
H16B H 0.1622 0.8282 0.9970 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2985(3) 0.56706(18) 0.98301(9) 0.0507(6) Uani 1 1 d . . . . .
H17A H 0.2093 0.5575 0.9891 0.076 Uiso 1 1 calc R U . . .
H17B H 0.3193 0.5742 1.0203 0.076 Uiso 1 1 calc R U . . .
H17C H 0.3667 0.4980 0.9688 0.076 Uiso 1 1 calc R U . . .
C18 C 0.4629(2) 0.73857(18) 0.92407(10) 0.0440(5) Uani 1 1 d . . . . .
H18A H 0.5403 0.6675 0.9188 0.066 Uiso 1 1 calc R U . . .
H18B H 0.4623 0.7618 0.9611 0.066 Uiso 1 1 calc R U . . .
H18C H 0.4699 0.8030 0.8912 0.066 Uiso 1 1 calc R U . . .
C19 C 0.27872(16) 0.58300(13) 0.84157(7) 0.0229(3) Uani 1 1 d . . . . .
C20 C 0.40482(17) 0.49251(14) 0.82549(7) 0.0279(3) Uani 1 1 d . . . . .
C21 C 0.4020(2) 0.39863(15) 0.80068(8) 0.0340(4) Uani 1 1 d . . . . .
H21 H 0.4846 0.3408 0.7897 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2801(2) 0.38904(15) 0.79189(8) 0.0348(4) Uani 1 1 d . . . . .
H22 H 0.2808 0.3275 0.7739 0.042 Uiso 1 1 calc R U . . .
C23 C 0.15688(19) 0.47251(15) 0.81032(8) 0.0321(4) Uani 1 1 d . . . . .
H23 H 0.0745 0.4654 0.8053 0.038 Uiso 1 1 calc R U . . .
C24 C 0.15340(17) 0.56712(14) 0.83629(7) 0.0265(3) Uani 1 1 d . . . . .
C25 C 0.54094(18) 0.49956(17) 0.83399(9) 0.0380(4) Uani 1 1 d . . . . .
H25 H 0.5217 0.5505 0.8641 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6430(2) 0.3769(2) 0.85708(11) 0.0587(6) Uani 1 1 d . . . . .
H26A H 0.5988 0.3369 0.8921 0.088 Uiso 1 1 calc R U . . .
H26B H 0.7211 0.3887 0.8672 0.088 Uiso 1 1 calc R U . . .
H26C H 0.6730 0.3282 0.8264 0.088 Uiso 1 1 calc R U . . .
C27 C 0.6070(2) 0.5602(2) 0.77606(13) 0.0633(7) Uani 1 1 d . . . . .
H27A H 0.6287 0.5117 0.7457 0.095 Uiso 1 1 calc R U . . .
H27B H 0.6899 0.5687 0.7832 0.095 Uiso 1 1 calc R U . . .
H27C H 0.5440 0.6385 0.7628 0.095 Uiso 1 1 calc R U . . .
C28 C 0.01483(18) 0.64820(17) 0.86152(8) 0.0346(4) Uani 1 1 d . . . . .
H28 H 0.0322 0.7034 0.8817 0.042 Uiso 1 1 calc R U . . .
C29 C -0.0774(2) 0.7232(2) 0.81431(10) 0.0544(6) Uani 1 1 d . . . . .
H29A H -0.1004 0.6708 0.7956 0.082 Uiso 1 1 calc R U . . .
H29B H -0.0303 0.7708 0.7845 0.082 Uiso 1 1 calc R U . . .
H29C H -0.1603 0.7755 0.8328 0.082 Uiso 1 1 calc R U . . .
C30 C -0.0615(3) 0.5720(3) 0.90842(12) 0.0782(9) Uani 1 1 d . . . . .
H30A H -0.1472 0.6241 0.9251 0.117 Uiso 1 1 calc R U . . .
H30B H -0.0059 0.5274 0.9399 0.117 Uiso 1 1 calc R U . . .
H30C H -0.0792 0.5168 0.8897 0.117 Uiso 1 1 calc R U . . .
C31 C 0.28655(14) 0.68459(13) 0.58207(6) 0.0190(3) Uani 1 1 d . . . . .
C32 C 0.42706(15) 0.60961(13) 0.58619(7) 0.0204(3) Uani 1 1 d . . . . .
C33 C 0.45828(16) 0.48750(13) 0.61225(7) 0.0239(3) Uani 1 1 d . . . . .
H33 H 0.5496 0.4414 0.6160 0.029 Uiso 1 1 calc R U . . .
C34 C 0.35706(17) 0.43307(14) 0.63262(7) 0.0266(3) Uani 1 1 d . . . . .
H34 H 0.3796 0.3519 0.6503 0.032 Uiso 1 1 calc R U . . .
C35 C 0.22135(17) 0.50237(14) 0.62609(7) 0.0265(3) Uani 1 1 d . . . . .
H35 H 0.1530 0.4661 0.6385 0.032 Uiso 1 1 calc R U . . .
C36 C 0.18469(15) 0.62541(14) 0.60127(7) 0.0220(3) Uani 1 1 d . . . . .
C37 C 0.54232(15) 0.66354(14) 0.56135(7) 0.0239(3) Uani 1 1 d . . . . .
H37 H 0.5060 0.7363 0.5319 0.029 Uiso 1 1 calc R U . . .
C38 C 0.58496(19) 0.7025(2) 0.61012(9) 0.0426(5) Uani 1 1 d . . . . .
H38A H 0.5048 0.7518 0.6316 0.064 Uiso 1 1 calc R U . . .
H38B H 0.6466 0.7479 0.5922 0.064 Uiso 1 1 calc R U . . .
H38C H 0.6306 0.6324 0.6374 0.064 Uiso 1 1 calc R U . . .
C39 C 0.66722(17) 0.57908(17) 0.52847(8) 0.0345(4) Uani 1 1 d . . . . .
H39A H 0.7117 0.5108 0.5569 0.052 Uiso 1 1 calc R U . . .
H39B H 0.7308 0.6216 0.5086 0.052 Uiso 1 1 calc R U . . .
H39C H 0.6376 0.5519 0.4993 0.052 Uiso 1 1 calc R U . . .
C40 C 0.03531(15) 0.69522(16) 0.59267(8) 0.0288(4) Uani 1 1 d . . . . .
H40 H 0.0301 0.7793 0.5761 0.035 Uiso 1 1 calc R U . . .
C41 C -0.0094(2) 0.6501(2) 0.54677(11) 0.0491(5) Uani 1 1 d . . . . .
H41A H -0.0122 0.5697 0.5627 0.074 Uiso 1 1 calc R U . . .
H41B H 0.0550 0.6498 0.5107 0.074 Uiso 1 1 calc R U . . .
H41C H -0.0993 0.7024 0.5379 0.074 Uiso 1 1 calc R U . . .
C42 C -0.0612(2) 0.6957(3) 0.65165(10) 0.0646(7) Uani 1 1 d . . . . .
H42A H -0.1529 0.7456 0.6443 0.097 Uiso 1 1 calc R U . . .
H42B H -0.0308 0.7270 0.6790 0.097 Uiso 1 1 calc R U . . .
H42C H -0.0607 0.6148 0.6689 0.097 Uiso 1 1 calc R U . . .
C43 C 0.32140(17) 0.78833(16) 0.43360(7) 0.0298(4) Uani 1 1 d . . . . .
H43A H 0.4181 0.7552 0.4369 0.045 Uiso 1 1 calc R U . . .
H43B H 0.3081 0.8365 0.3944 0.045 Uiso 1 1 calc R U . . .
H43C H 0.2838 0.7239 0.4395 0.045 Uiso 1 1 calc R U . . .
C44 C 0.30423(18) 1.01280(16) 0.47729(8) 0.0335(4) Uani 1 1 d . . . . .
H44A H 0.2583 1.0647 0.5062 0.050 Uiso 1 1 calc R U . . .
H44B H 0.2903 1.0581 0.4376 0.050 Uiso 1 1 calc R U . . .
H44C H 0.4010 0.9809 0.4805 0.050 Uiso 1 1 calc R U . . .
C45 C 0.04712(15) 0.96030(14) 0.47701(7) 0.0233(3) Uani 1 1 d . . . . .
H45A H 0.0463 1.0102 0.4373 0.028 Uiso 1 1 calc R U . . .
H45B H 0.0086 0.8983 0.4766 0.028 Uiso 1 1 calc R U . . .
C46A C 0.2627(10) 0.2487(8) 0.9625(4) 0.0877(18) Uani 0.7 1 d D U P A 1
H46A H 0.2529 0.3145 0.9290 0.131 Uiso 0.7 1 calc R U P A 1
H46B H 0.2553 0.2779 0.9987 0.131 Uiso 0.7 1 calc R U P A 1
H46C H 0.1914 0.2138 0.9661 0.131 Uiso 0.7 1 calc R U P A 1
C47 C 0.4284(2) 0.0458(2) 1.00353(15) 0.0585(10) Uani 0.7 1 d D U P A 1
H47A H 0.3611 0.0057 1.0064 0.070 Uiso 0.7 1 calc R U P A 1
H47B H 0.4143 0.0745 1.0409 0.070 Uiso 0.7 1 calc R U P A 1
C48 C 0.4024(4) 0.1536(3) 0.95259(15) 0.0710(11) Uani 0.7 1 d D U P A 1
H48A H 0.4095 0.1257 0.9156 0.085 Uiso 0.7 1 calc R U P A 1
H48B H 0.4736 0.1903 0.9477 0.085 Uiso 0.7 1 calc R U P A 1
C46 C 0.279(2) 0.2489(18) 0.9510(9) 0.079(3) Uani 0.3 1 d D U P B 2
H46D H 0.2793 0.2259 0.9139 0.119 Uiso 0.3 1 calc R U P B 2
H46E H 0.3395 0.2963 0.9444 0.119 Uiso 0.3 1 calc R U P B 2
H46F H 0.1876 0.2956 0.9650 0.119 Uiso 0.3 1 calc R U P B 2
C47A C 0.4724(6) 0.0561(4) 0.9771(2) 0.055(2) Uani 0.3 1 d D U P B 2
H47C H 0.5353 0.1026 0.9680 0.066 Uiso 0.3 1 calc R U P B 2
H47D H 0.4701 0.0319 0.9403 0.066 Uiso 0.3 1 calc R U P B 2
C48A C 0.3295(6) 0.1364(5) 0.9976(3) 0.0660(19) Uani 0.3 1 d D U P B 2
H48C H 0.3309 0.1601 1.0347 0.079 Uiso 0.3 1 calc R U P B 2
H48D H 0.2656 0.0911 1.0058 0.079 Uiso 0.3 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.7124(13) . ?
Si1 C13 1.8769(19) . ?
Si1 C14 1.8729(17) . ?
Si1 C15 1.8820(18) . ?
Si2 N2 1.7109(14) . ?
Si2 C16 1.8851(18) . ?
Si2 C17 1.8694(19) . ?
Si2 C18 1.879(2) . ?
Si3 N3 1.6813(13) . ?
Si3 C43 1.8775(16) . ?
Si3 C44 1.8805(18) . ?
Si3 C45 1.8893(15) . ?
Mg1 H1 1.826(17) . ?
Mg1 Na1 3.4854(8) . ?
Mg1 N1 1.9795(13) . ?
Mg1 N2 1.9711(14) . ?
Na1 H1 2.229(17) . ?
Na1 H1 2.229(17) . ?
Na1 C20 2.9764(18) . ?
Na1 C21 2.8395(18) . ?
Na1 C22 2.7776(18) . ?
Na1 C23 2.8703(18) . ?
Na1 C24 3.0219(17) . ?
Na1 C31 2.8704(16) . ?
Na1 C32 2.8757(16) . ?
Na1 C33 2.7840(16) . ?
Na1 C34 2.7344(16) . ?
Na1 C35 2.7562(17) . ?
Na1 C36 2.8268(16) . ?
Na2 H1 2.248(17) . ?
Na2 N3 2.2895(14) . ?
Na2 C1 3.1096(16) . ?
Na2 C2 3.0148(17) . ?
Na2 C3 2.9391(19) . ?
Na2 C4 2.948(2) . ?
Na2 C5 3.023(2) . ?
Na2 C6 3.1209(18) . ?
N1 C1 1.3971(19) . ?
N2 C19 1.4034(19) . ?
N3 C31 1.3801(19) . ?
C1 C2 1.432(2) . ?
C1 C6 1.432(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.516(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(2) . ?
C6 C10 1.520(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.524(3) . ?
C7 C9 1.531(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.535(2) . ?
C10 C12 1.517(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.552(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.428(2) . ?
C19 C24 1.425(2) . ?
C20 C21 1.395(2) . ?
C20 C25 1.512(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(2) . ?
C24 C28 1.523(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.532(3) . ?
C25 C27 1.524(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.511(3) . ?
C28 C30 1.534(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.436(2) . ?
C31 C36 1.429(2) . ?
C32 C33 1.397(2) . ?
C32 C37 1.519(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(2) . ?
C36 C40 1.519(2) . ?
C37 H37 0.9800 . ?
C37 C38 1.515(2) . ?
C37 C39 1.530(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.515(3) . ?
C40 C42 1.522(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C45 1.550(3) 2_576 ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C46A C48 1.518(3) . ?
C47 C47 1.517(4) 2_657 ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.517(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C46 H46D 0.9600 . ?
C46 H46E 0.9600 . ?
C46 H46F 0.9600 . ?
C46 C48A 1.519(4) . ?
C47A C47A 1.517(4) 2_657 ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.517(3) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?

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 C13 113.10(8) . . ?
N1 Si1 C14 111.08(7) . . ?
N1 Si1 C15 112.28(7) . . ?
C13 Si1 C15 104.90(9) . . ?
C14 Si1 C13 109.05(8) . . ?
C14 Si1 C15 106.02(8) . . ?
N2 Si2 C16 112.31(7) . . ?
N2 Si2 C17 109.63(8) . . ?
N2 Si2 C18 113.04(8) . . ?
C17 Si2 C16 107.56(9) . . ?
C17 Si2 C18 109.12(10) . . ?
C18 Si2 C16 104.94(9) . . ?
N3 Si3 C43 112.39(7) . . ?
N3 Si3 C44 109.27(7) . . ?
N3 Si3 C45 115.58(7) . . ?
C43 Si3 C44 107.96(8) . . ?
C43 Si3 C45 106.72(7) . . ?
C44 Si3 C45 104.41(8) . . ?
Na1 Mg1 H1 34.3(5) . . ?
N1 Mg1 H1 115.1(5) . . ?
N1 Mg1 Na1 148.31(4) . . ?
N2 Mg1 H1 118.5(5) . . ?
N2 Mg1 Na1 84.66(4) . . ?
N2 Mg1 N1 126.44(6) . . ?
H1 Na1 H1 0.0(9) . . ?
H1 Na1 C20 94.9(4) . . ?
H1 Na1 C21 122.5(4) . . ?
H1 Na1 C22 133.5(4) . . ?
H1 Na1 C23 111.1(4) . . ?
H1 Na1 C24 85.4(4) . . ?
H1 Na1 C31 84.8(4) . . ?
H1 Na1 C32 96.9(4) . . ?
H1 Na1 C33 124.3(4) . . ?
H1 Na1 C34 145.9(4) . . ?
H1 Na1 C35 128.9(4) . . ?
H1 Na1 C36 100.2(4) . . ?
C20 Na1 H1 94.9(4) . . ?
C20 Na1 C24 48.04(5) . . ?
C21 Na1 H1 122.5(4) . . ?
C21 Na1 C20 27.64(5) . . ?
C21 Na1 C23 49.30(5) . . ?
C21 Na1 C24 56.57(5) . . ?
C21 Na1 C31 147.95(5) . . ?
C21 Na1 C32 122.29(5) . . ?
C22 Na1 H1 133.5(4) . . ?
C22 Na1 C20 49.77(5) . . ?
C22 Na1 C21 28.43(6) . . ?
C22 Na1 C23 28.31(5) . . ?
C22 Na1 C24 49.22(5) . . ?
C22 Na1 C31 139.24(5) . . ?
C22 Na1 C32 128.60(5) . . ?
C22 Na1 C33 100.18(5) . . ?
C22 Na1 C36 114.94(6) . . ?
C23 Na1 H1 111.1(4) . . ?
C23 Na1 C20 56.97(5) . . ?
C23 Na1 C24 27.24(5) . . ?
C23 Na1 C31 141.32(5) . . ?
C23 Na1 C32 150.30(5) . . ?
C24 Na1 H1 85.4(4) . . ?
C31 Na1 H1 84.8(4) . . ?
C31 Na1 C20 160.03(5) . . ?
C31 Na1 C24 151.22(5) . . ?
C31 Na1 C32 28.95(4) . . ?
C32 Na1 H1 96.9(4) . . ?
C32 Na1 C20 132.20(5) . . ?
C32 Na1 C24 177.53(5) . . ?
C33 Na1 H1 124.3(4) . . ?
C33 Na1 C20 114.91(5) . . ?
C33 Na1 C21 96.64(5) . . ?
C33 Na1 C23 124.63(5) . . ?
C33 Na1 C24 149.39(5) . . ?
C33 Na1 C31 51.55(4) . . ?
C33 Na1 C32 28.52(4) . . ?
C33 Na1 C36 59.50(5) . . ?
C34 Na1 H1 145.9(4) . . ?
C34 Na1 C20 115.35(5) . . ?
C34 Na1 C21 89.17(5) . . ?
C34 Na1 C22 80.34(5) . . ?
C34 Na1 C23 99.08(5) . . ?
C34 Na1 C24 126.23(5) . . ?
C34 Na1 C31 61.28(5) . . ?
C34 Na1 C32 51.31(5) . . ?
C34 Na1 C33 29.07(5) . . ?
C34 Na1 C35 29.27(5) . . ?
C34 Na1 C36 51.85(5) . . ?
C35 Na1 H1 128.9(4) . . ?
C35 Na1 C20 135.35(5) . . ?
C35 Na1 C21 107.85(5) . . ?
C35 Na1 C22 88.10(5) . . ?
C35 Na1 C23 94.16(5) . . ?
C35 Na1 C24 118.60(5) . . ?
C35 Na1 C31 51.76(5) . . ?
C35 Na1 C32 59.27(5) . . ?
C35 Na1 C33 50.97(5) . . ?
C35 Na1 C36 28.97(5) . . ?
C36 Na1 H1 100.2(4) . . ?
C36 Na1 C20 164.17(5) . . ?
C36 Na1 C21 136.81(5) . . ?
C36 Na1 C23 112.34(5) . . ?
C36 Na1 C24 128.35(5) . . ?
C36 Na1 C31 29.03(4) . . ?
C36 Na1 C32 50.56(4) . . ?
Na1 Na2 H1 30.5(4) . . ?
N3 Na2 H1 99.8(4) . . ?
N3 Na2 Na1 69.48(4) . . ?
N3 Na2 C1 171.39(5) . . ?
N3 Na2 C2 154.48(5) . . ?
N3 Na2 C3 138.52(5) . . ?
N3 Na2 C4 132.65(6) . . ?
N3 Na2 C5 140.70(6) . . ?
N3 Na2 C6 157.62(5) . . ?
C1 Na2 H1 72.7(4) . . ?
C1 Na2 Na1 103.19(3) . . ?
C1 Na2 C6 26.57(4) . . ?
C2 Na2 H1 93.4(4) . . ?
C2 Na2 Na1 122.61(4) . . ?
C2 Na2 C1 26.99(4) . . ?
C2 Na2 C5 54.99(5) . . ?
C2 Na2 C6 47.00(4) . . ?
C3 Na2 H1 119.4(4) . . ?
C3 Na2 Na1 149.45(4) . . ?
C3 Na2 C1 47.63(5) . . ?
C3 Na2 C2 27.07(5) . . ?
C3 Na2 C4 27.19(6) . . ?
C3 Na2 C5 47.00(5) . . ?
C3 Na2 C6 54.72(5) . . ?
C4 Na2 H1 124.5(4) . . ?
C4 Na2 Na1 150.56(5) . . ?
C4 Na2 C1 55.86(5) . . ?
C4 Na2 C2 48.07(5) . . ?
C4 Na2 C5 26.65(5) . . ?
C4 Na2 C6 47.09(5) . . ?
C5 Na2 H1 101.9(4) . . ?
C5 Na2 Na1 124.17(4) . . ?
C5 Na2 C1 47.02(4) . . ?
C5 Na2 C6 26.25(4) . . ?
C6 Na2 H1 77.7(4) . . ?
C6 Na2 Na1 104.50(4) . . ?
Si1 N1 Mg1 121.70(7) . . ?
C1 N1 Si1 131.63(10) . . ?
C1 N1 Mg1 106.67(9) . . ?
Si2 N2 Mg1 124.06(7) . . ?
C19 N2 Si2 127.81(10) . . ?
C19 N2 Mg1 107.94(10) . . ?
Si3 N3 Na2 114.12(7) . . ?
C31 N3 Si3 127.99(10) . . ?
C31 N3 Na2 117.80(9) . . ?
N1 C1 Na2 115.23(9) . . ?
N1 C1 C2 122.58(14) . . ?
N1 C1 C6 119.67(14) . . ?
C2 C1 Na2 72.82(9) . . ?
C6 C1 Na2 77.15(9) . . ?
C6 C1 C2 117.50(14) . . ?
C1 C2 Na2 80.19(9) . . ?
C1 C2 C7 120.07(15) . . ?
C3 C2 Na2 73.44(10) . . ?
C3 C2 C1 119.89(16) . . ?
C3 C2 C7 119.99(16) . . ?
C7 C2 Na2 114.74(11) . . ?
Na2 C3 H3 115.0 . . ?
C2 C3 Na2 79.49(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 Na2 76.78(11) . . ?
C4 C3 C2 121.90(17) . . ?
C4 C3 H3 119.0 . . ?
Na2 C4 H4 114.4 . . ?
C3 C4 Na2 76.03(11) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 Na2 79.68(11) . . ?
C5 C4 C3 118.90(17) . . ?
C5 C4 H4 120.6 . . ?
Na2 C5 H5 117.1 . . ?
C4 C5 Na2 73.66(11) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.07(17) . . ?
C6 C5 Na2 80.79(10) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 Na2 76.27(9) . . ?
C1 C6 C10 120.86(14) . . ?
C5 C6 Na2 72.96(10) . . ?
C5 C6 C1 119.72(15) . . ?
C5 C6 C10 119.29(15) . . ?
C10 C6 Na2 125.50(10) . . ?
C2 C7 H7 107.1 . . ?
C2 C7 C8 110.41(15) . . ?
C2 C7 C9 114.18(17) . . ?
C8 C7 H7 107.1 . . ?
C8 C7 C9 110.50(17) . . ?
C9 C7 H7 107.1 . . ?
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 . . ?
C6 C10 H10 107.3 . . ?
C6 C10 C11 114.54(15) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 C6 110.10(14) . . ?
C12 C10 H10 107.3 . . ?
C12 C10 C11 109.99(15) . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.1 . . ?
Si1 C15 H15B 107.1 . . ?
H15A C15 H15B 106.8 . . ?
C16 C15 Si1 120.88(13) . . ?
C16 C15 H15A 107.1 . . ?
C16 C15 H15B 107.1 . . ?
Si2 C16 H16A 107.4 . . ?
Si2 C16 H16B 107.4 . . ?
C15 C16 Si2 119.80(12) . . ?
C15 C16 H16A 107.4 . . ?
C15 C16 H16B 107.4 . . ?
H16A C16 H16B 106.9 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 Na1 115.43(9) . . ?
N2 C19 C20 121.70(15) . . ?
N2 C19 C24 120.42(14) . . ?
C20 C19 Na1 74.41(9) . . ?
C24 C19 Na1 76.31(9) . . ?
C24 C19 C20 117.72(14) . . ?
C19 C20 Na1 78.06(9) . . ?
C19 C20 C25 120.38(15) . . ?
C21 C20 Na1 70.72(10) . . ?
C21 C20 C19 119.55(16) . . ?
C21 C20 C25 120.06(15) . . ?
C25 C20 Na1 121.10(11) . . ?
Na1 C21 H21 116.5 . . ?
C20 C21 Na1 81.65(10) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 Na1 73.29(10) . . ?
C22 C21 C20 121.97(16) . . ?
C22 C21 H21 119.0 . . ?
Na1 C22 H22 112.2 . . ?
C21 C22 Na1 78.28(10) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 118.94(16) . . ?
C23 C22 Na1 79.57(10) . . ?
C23 C22 H22 120.5 . . ?
Na1 C23 H23 116.7 . . ?
C22 C23 Na1 72.12(10) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.55(17) . . ?
C24 C23 Na1 82.44(10) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 Na1 76.42(9) . . ?
C19 C24 C28 120.96(15) . . ?
C23 C24 Na1 70.32(9) . . ?
C23 C24 C19 119.95(15) . . ?
C23 C24 C28 119.01(16) . . ?
C28 C24 Na1 127.45(11) . . ?
C20 C25 H25 107.4 . . ?
C20 C25 C26 113.58(17) . . ?
C20 C25 C27 110.92(17) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 109.90(17) . . ?
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 . . ?
C24 C28 H28 108.0 . . ?
C24 C28 C30 110.05(16) . . ?
C29 C28 C24 113.80(15) . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 108.76(19) . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Na1 118.20(9) . . ?
N3 C31 C32 120.84(13) . . ?
N3 C31 C36 122.69(13) . . ?
C32 C31 Na1 75.73(8) . . ?
C36 C31 Na1 73.79(8) . . ?
C36 C31 C32 116.44(13) . . ?
C31 C32 Na1 75.32(8) . . ?
C31 C32 C37 119.58(13) . . ?
C33 C32 Na1 72.09(9) . . ?
C33 C32 C31 120.49(14) . . ?
C33 C32 C37 119.93(13) . . ?
C37 C32 Na1 125.01(10) . . ?
Na1 C33 H33 118.8 . . ?
C32 C33 Na1 79.39(9) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 Na1 73.48(9) . . ?
C34 C33 C32 121.88(14) . . ?
C34 C33 H33 119.1 . . ?
Na1 C34 H34 116.5 . . ?
C33 C34 Na1 77.45(9) . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.55(15) . . ?
C35 C34 Na1 76.23(9) . . ?
C35 C34 H34 120.7 . . ?
Na1 C35 H35 118.8 . . ?
C34 C35 Na1 74.49(9) . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.68(15) . . ?
C36 C35 Na1 78.32(9) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 Na1 77.17(9) . . ?
C31 C36 C40 119.95(14) . . ?
C35 C36 Na1 72.71(9) . . ?
C35 C36 C31 120.80(14) . . ?
C35 C36 C40 119.22(14) . . ?
C40 C36 Na1 123.66(10) . . ?
C32 C37 H37 107.2 . . ?
C32 C37 C39 112.84(13) . . ?
C38 C37 C32 111.31(14) . . ?
C38 C37 H37 107.2 . . ?
C38 C37 C39 110.66(14) . . ?
C39 C37 H37 107.2 . . ?
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 . . ?
C36 C40 H40 106.9 . . ?
C36 C40 C42 112.60(15) . . ?
C41 C40 C36 110.88(14) . . ?
C41 C40 H40 106.9 . . ?
C41 C40 C42 112.15(17) . . ?
C42 C40 H40 106.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 108.6 . . ?
Si3 C45 H45B 108.6 . . ?
C45 C45 Si3 114.83(14) 2_576 . ?
C45 C45 H45A 108.6 2_576 . ?
C45 C45 H45B 108.6 2_576 . ?
H45A C45 H45B 107.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C48 C46A H46A 109.5 . . ?
C48 C46A H46B 109.5 . . ?
C48 C46A H46C 109.5 . . ?
C47 C47 H47A 108.7 2_657 . ?
C47 C47 H47B 108.7 2_657 . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C47 114.2(3) . 2_657 ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46A C48 H48A 108.9 . . ?
C46A C48 H48B 108.9 . . ?
C47 C48 C46A 113.5(3) . . ?
C47 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C48A C46 H46D 109.5 . . ?
C48A C46 H46E 109.5 . . ?
C48A C46 H46F 109.5 . . ?
C47A C47A H47C 108.8 2_657 . ?
C47A C47A H47D 108.8 2_657 . ?
H47C C47A H47D 107.7 . . ?
C48A C47A C47A 113.8(5) . 2_657 ?
C48A C47A H47C 108.8 . . ?
C48A C47A H47D 108.8 . . ?
C46 C48A H48C 109.2 . . ?
C46 C48A H48D 109.2 . . ?
C47A C48A C46 112.1(7) . . ?
C47A C48A H48C 109.2 . . ?
C47A C48A H48D 109.2 . . ?
H48C C48A H48D 107.9 . . ?

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 C1 Na2 -153.12(9) . . . . ?
Si1 N1 C1 C2 -68.1(2) . . . . ?
Si1 N1 C1 C6 117.71(15) . . . . ?
Si1 C15 C16 Si2 87.00(17) . . . . ?
Si2 N2 C19 Na1 -167.45(8) . . . . ?
Si2 N2 C19 C20 -80.66(18) . . . . ?
Si2 N2 C19 C24 103.96(16) . . . . ?
Si3 N3 C31 Na1 -175.70(7) . . . . ?
Si3 N3 C31 C32 94.62(16) . . . . ?
Si3 N3 C31 C36 -87.54(17) . . . . ?
Mg1 N1 C1 Na2 27.54(11) . . . . ?
Mg1 N1 C1 C2 112.58(14) . . . . ?
Mg1 N1 C1 C6 -61.63(15) . . . . ?
Mg1 N2 C19 Na1 17.38(12) . . . . ?
Mg1 N2 C19 C20 104.17(14) . . . . ?
Mg1 N2 C19 C24 -71.21(15) . . . . ?
Na1 C19 C20 C21 -59.47(14) . . . . ?
Na1 C19 C20 C25 119.21(15) . . . . ?
Na1 C19 C24 C23 57.38(14) . . . . ?
Na1 C19 C24 C28 -125.77(14) . . . . ?
Na1 C20 C21 C22 -64.27(16) . . . . ?
Na1 C20 C25 C26 -125.59(15) . . . . ?
Na1 C20 C25 C27 -1.2(2) . . . . ?
Na1 C21 C22 C23 -70.97(15) . . . . ?
Na1 C22 C23 C24 -68.89(15) . . . . ?
Na1 C23 C24 C19 -60.40(14) . . . . ?
Na1 C23 C24 C28 122.69(14) . . . . ?
Na1 C24 C28 C29 20.4(2) . . . . ?
Na1 C24 C28 C30 142.77(17) . . . . ?
Na1 C31 C32 C33 58.46(13) . . . . ?
Na1 C31 C32 C37 -122.23(13) . . . . ?
Na1 C31 C36 C35 -60.62(13) . . . . ?
Na1 C31 C36 C40 121.66(13) . . . . ?
Na1 C32 C33 C34 62.79(14) . . . . ?
Na1 C32 C37 C38 3.10(18) . . . . ?
Na1 C32 C37 C39 128.22(13) . . . . ?
Na1 C33 C34 C35 66.51(13) . . . . ?
Na1 C34 C35 C36 65.29(14) . . . . ?
Na1 C35 C36 C31 62.86(13) . . . . ?
Na1 C35 C36 C40 -119.40(13) . . . . ?
Na1 C36 C40 C41 -153.31(13) . . . . ?
Na1 C36 C40 C42 -26.7(2) . . . . ?
Na2 N3 C31 Na1 7.88(14) . . . . ?
Na2 N3 C31 C32 -81.80(15) . . . . ?
Na2 N3 C31 C36 96.04(15) . . . . ?
Na2 C1 C2 C3 -64.34(14) . . . . ?
Na2 C1 C2 C7 112.99(14) . . . . ?
Na2 C1 C6 C5 60.87(14) . . . . ?
Na2 C1 C6 C10 -123.40(14) . . . . ?
Na2 C2 C3 C4 -67.08(17) . . . . ?
Na2 C2 C7 C8 7.69(18) . . . . ?
Na2 C2 C7 C9 -117.53(15) . . . . ?
Na2 C3 C4 C5 -69.63(17) . . . . ?
Na2 C4 C5 C6 -67.64(16) . . . . ?
Na2 C5 C6 C1 -62.57(14) . . . . ?
Na2 C5 C6 C10 121.64(13) . . . . ?
Na2 C6 C10 C11 58.14(18) . . . . ?
Na2 C6 C10 C12 -177.30(12) . . . . ?
N1 Si1 C15 C16 -74.56(15) . . . . ?
N1 C1 C2 Na2 -109.38(13) . . . . ?
N1 C1 C2 C3 -173.72(15) . . . . ?
N1 C1 C2 C7 3.6(2) . . . . ?
N1 C1 C6 Na2 111.91(13) . . . . ?
N1 C1 C6 C5 172.78(14) . . . . ?
N1 C1 C6 C10 -11.5(2) . . . . ?
N2 Si2 C16 C15 -73.05(16) . . . . ?
N2 C19 C20 Na1 -110.59(13) . . . . ?
N2 C19 C20 C21 -170.06(15) . . . . ?
N2 C19 C20 C25 8.6(2) . . . . ?
N2 C19 C24 Na1 111.69(13) . . . . ?
N2 C19 C24 C23 169.07(14) . . . . ?
N2 C19 C24 C28 -14.1(2) . . . . ?
N3 Si3 C45 C45 51.16(18) . . . 2_576 ?
N3 C31 C32 Na1 114.59(13) . . . . ?
N3 C31 C32 C33 173.05(14) . . . . ?
N3 C31 C32 C37 -7.6(2) . . . . ?
N3 C31 C36 Na1 -113.47(13) . . . . ?
N3 C31 C36 C35 -174.09(14) . . . . ?
N3 C31 C36 C40 8.2(2) . . . . ?
C1 C2 C3 Na2 67.92(14) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C7 C8 -85.18(19) . . . . ?
C1 C2 C7 C9 149.61(17) . . . . ?
C1 C6 C10 C11 153.11(15) . . . . ?
C1 C6 C10 C12 -82.33(19) . . . . ?
C2 C1 C6 Na2 -62.59(12) . . . . ?
C2 C1 C6 C5 -1.7(2) . . . . ?
C2 C1 C6 C10 174.01(14) . . . . ?
C2 C3 C4 Na2 68.47(16) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C2 C7 C8 92.2(2) . . . . ?
C3 C2 C7 C9 -33.1(2) . . . . ?
C3 C4 C5 Na2 67.63(16) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 Na2 64.03(17) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C10 -174.33(16) . . . . ?
C5 C6 C10 C11 -31.1(2) . . . . ?
C5 C6 C10 C12 93.42(19) . . . . ?
C6 C1 C2 Na2 64.95(13) . . . . ?
C6 C1 C2 C3 0.6(2) . . . . ?
C6 C1 C2 C7 177.94(14) . . . . ?
C7 C2 C3 Na2 -109.42(14) . . . . ?
C7 C2 C3 C4 -176.49(17) . . . . ?
C13 Si1 N1 Mg1 -68.24(11) . . . . ?
C13 Si1 N1 C1 112.51(15) . . . . ?
C13 Si1 C15 C16 48.65(15) . . . . ?
C14 Si1 N1 Mg1 168.76(9) . . . . ?
C14 Si1 N1 C1 -10.49(17) . . . . ?
C14 Si1 C15 C16 163.97(13) . . . . ?
C15 Si1 N1 Mg1 50.24(11) . . . . ?
C15 Si1 N1 C1 -129.02(15) . . . . ?
C16 Si2 N2 Mg1 45.65(12) . . . . ?
C16 Si2 N2 C19 -128.80(14) . . . . ?
C17 Si2 N2 Mg1 165.16(11) . . . . ?
C17 Si2 N2 C19 -9.29(17) . . . . ?
C17 Si2 C16 C15 166.24(15) . . . . ?
C18 Si2 N2 Mg1 -72.86(11) . . . . ?
C18 Si2 N2 C19 112.69(15) . . . . ?
C18 Si2 C16 C15 50.14(16) . . . . ?
C19 C20 C21 Na1 63.23(14) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C19 C20 C25 C26 140.20(17) . . . . ?
C19 C20 C25 C27 -95.4(2) . . . . ?
C19 C24 C28 C29 117.00(19) . . . . ?
C19 C24 C28 C30 -120.7(2) . . . . ?
C20 C19 C24 Na1 -63.87(12) . . . . ?
C20 C19 C24 C23 -6.5(2) . . . . ?
C20 C19 C24 C28 170.36(14) . . . . ?
C20 C21 C22 Na1 68.52(16) . . . . ?
C20 C21 C22 C23 -2.4(3) . . . . ?
C21 C20 C25 C26 -41.1(2) . . . . ?
C21 C20 C25 C27 83.2(2) . . . . ?
C21 C22 C23 Na1 70.25(15) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C22 C23 C24 Na1 63.59(15) . . . . ?
C22 C23 C24 C19 3.2(2) . . . . ?
C22 C23 C24 C28 -173.72(16) . . . . ?
C23 C24 C28 C29 -66.1(2) . . . . ?
C23 C24 C28 C30 56.2(2) . . . . ?
C24 C19 C20 Na1 64.91(13) . . . . ?
C24 C19 C20 C21 5.4(2) . . . . ?
C24 C19 C20 C25 -175.89(15) . . . . ?
C25 C20 C21 Na1 -115.45(15) . . . . ?
C25 C20 C21 C22 -179.72(16) . . . . ?
C31 C32 C33 Na1 -60.04(13) . . . . ?
C31 C32 C33 C34 2.7(2) . . . . ?
C31 C32 C37 C38 95.50(17) . . . . ?
C31 C32 C37 C39 -139.38(15) . . . . ?
C31 C36 C40 C41 112.34(18) . . . . ?
C31 C36 C40 C42 -121.08(19) . . . . ?
C32 C31 C36 Na1 64.46(12) . . . . ?
C32 C31 C36 C35 3.8(2) . . . . ?
C32 C31 C36 C40 -173.89(13) . . . . ?
C32 C33 C34 Na1 -65.75(14) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C32 C37 C38 -85.19(18) . . . . ?
C33 C32 C37 C39 39.9(2) . . . . ?
C33 C34 C35 Na1 -67.18(14) . . . . ?
C33 C34 C35 C36 -1.9(2) . . . . ?
C34 C35 C36 Na1 -63.36(14) . . . . ?
C34 C35 C36 C31 -0.5(2) . . . . ?
C34 C35 C36 C40 177.23(14) . . . . ?
C35 C36 C40 C41 -65.4(2) . . . . ?
C35 C36 C40 C42 61.2(2) . . . . ?
C36 C31 C32 Na1 -63.38(12) . . . . ?
C36 C31 C32 C33 -4.9(2) . . . . ?
C36 C31 C32 C37 174.39(13) . . . . ?
C37 C32 C33 Na1 120.65(13) . . . . ?
C37 C32 C33 C34 -176.56(15) . . . . ?
C43 Si3 N3 Na2 154.03(7) . . . . ?
C43 Si3 N3 C31 -22.50(15) . . . . ?
C43 Si3 C45 C45 176.94(16) . . . 2_576 ?
C44 Si3 N3 Na2 34.21(9) . . . . ?
C44 Si3 N3 C31 -142.32(13) . . . . ?
C44 Si3 C45 C45 -68.88(17) . . . 2_576 ?
C45 Si3 N3 Na2 -83.15(9) . . . . ?
C45 Si3 N3 C31 100.32(14) . . . . ?
C47 C47 C48 C46A -175.8(8) 2_657 . . . ?
C47A C47A C48A C46 178.9(17) 2_657 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
