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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1945077'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H56 Mg N4 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         525.38
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.0360(7)
_cell_length_b                   18.3530(14)
_cell_length_c                   18.4828(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3404.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.4675
_cell_measurement_theta_max      29.2765
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.748
_exptl_crystal_size_mid          0.695
_exptl_crystal_size_min          0.541
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160

_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            45442
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_full        29.57
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             9532
_reflns_number_gt                8811
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0826
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         9532
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+0.9273P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 3747 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg1 0.48350(6) 0.47658(3) 0.37948(4) 0.01559(12) Uani d . . . 1 . .
Si Si1 0.74637(5) 0.56462(3) 0.35439(3) 0.02175(11) Uani d . . . 1 . .
Si Si2 0.69509(5) 0.50731(3) 0.50472(3) 0.02085(11) Uani d . . . 1 . .
Si Si3 0.30628(6) 0.34013(3) 0.41378(3) 0.02357(12) Uani d . . . 1 . .
Si Si4 0.53707(6) 0.31727(3) 0.31239(4) 0.02482(13) Uani d . . . 1 . .
N N1 0.29377(15) 0.61955(8) 0.37543(8) 0.0152(3) Uani d . . . 1 . .
N N2 0.27859(15) 0.56090(8) 0.27512(8) 0.0170(3) Uani d . . . 1 . .
N N3 0.64849(15) 0.52323(8) 0.41747(9) 0.0180(3) Uani d . . . 1 . .
N N4 0.43923(16) 0.37159(8) 0.36540(9) 0.0193(3) Uani d . . . 1 . .
C C1 0.33762(17) 0.55838(9) 0.34140(10) 0.0150(3) Uani d . . . 1 . .
C C2 0.20809(18) 0.65983(10) 0.33139(10) 0.0168(3) Uani d . . . 1 . .
C C3 0.1416(2) 0.72991(11) 0.35226(12) 0.0253(4) Uani d . . . 1 . .
H H3A 0.091035 0.722786 0.397053 0.038 Uiso calc U . R 1 . .
H H3B 0.081029 0.745171 0.313546 0.038 Uiso calc U . R 1 . .
H H3C 0.20941 0.767594 0.359826 0.038 Uiso calc U . R 1 . .
C C4 0.19880(19) 0.62272(10) 0.26784(10) 0.0180(3) Uani d . . . 1 . .
C C5 0.1193(2) 0.64240(12) 0.20220(12) 0.0284(5) Uani d . . . 1 . .
H H5A 0.179769 0.655893 0.162783 0.043 Uiso calc U . R 1 . .
H H5B 0.060864 0.683658 0.213462 0.043 Uiso calc U . R 1 . .
H H5C 0.065148 0.600552 0.187354 0.043 Uiso calc U . R 1 . .
C C6 0.3316(2) 0.63440(10) 0.45140(10) 0.0193(4) Uani d . . . 1 . .
H H6 0.392508 0.593997 0.466344 0.023 Uiso calc U . R 1 . .
C C7 0.4105(2) 0.70477(12) 0.45994(13) 0.0296(5) Uani d . . . 1 . .
H H7A 0.48706 0.704133 0.427044 0.044 Uiso calc U . R 1 . .
H H7B 0.441961 0.709056 0.50995 0.044 Uiso calc U . R 1 . .
H H7C 0.353199 0.746399 0.448314 0.044 Uiso calc U . R 1 . .
C C8 0.2116(3) 0.63086(13) 0.50190(12) 0.0319(5) Uani d . . . 1 . .
H H8A 0.15486 0.673575 0.493967 0.048 Uiso calc U . R 1 . .
H H8B 0.242305 0.630285 0.55223 0.048 Uiso calc U . R 1 . .
H H8C 0.160574 0.586457 0.491952 0.048 Uiso calc U . R 1 . .
C C9 0.2957(2) 0.49977(10) 0.22333(10) 0.0220(4) Uani d . . . 1 . .
H H9 0.367228 0.467943 0.243832 0.026 Uiso calc U . R 1 . .
C C10 0.1711(2) 0.45313(12) 0.21943(13) 0.0309(5) Uani d . . . 1 . .
H H10A 0.144788 0.43848 0.268367 0.046 Uiso calc U . R 1 . .
H H10B 0.189201 0.40962 0.190303 0.046 Uiso calc U . R 1 . .
H H10C 0.098912 0.481166 0.197095 0.046 Uiso calc U . R 1 . .
C C11 0.3453(3) 0.52463(13) 0.14967(12) 0.0327(5) Uani d . . . 1 . .
H H11A 0.274877 0.552191 0.125149 0.049 Uiso calc U . R 1 . .
H H11B 0.369107 0.482004 0.120482 0.049 Uiso calc U . R 1 . .
H H11C 0.423812 0.555744 0.155882 0.049 Uiso calc U . R 1 . .
C C12 0.6743(3) 0.54767(17) 0.26119(14) 0.0416(6) Uani d . . . 1 . .
H H12A 0.668826 0.495091 0.252425 0.062 Uiso calc U . R 1 . .
H H12B 0.731753 0.570155 0.224611 0.062 Uiso calc U . R 1 . .
H H12C 0.584892 0.568992 0.258323 0.062 Uiso calc U . R 1 . .
C C13 0.7591(3) 0.66629(13) 0.36208(19) 0.0497(7) Uani d . . . 1 . .
H H13A 0.670694 0.687989 0.355521 0.075 Uiso calc U . R 1 . .
H H13B 0.819621 0.684776 0.32474 0.075 Uiso calc U . R 1 . .
H H13C 0.793609 0.679214 0.409987 0.075 Uiso calc U . R 1 . .
C C14 0.9213(2) 0.52946(14) 0.35317(15) 0.0346(5) Uani d . . . 1 . .
H H14A 0.965966 0.542673 0.398464 0.052 Uiso calc U . R 1 . .
H H14B 0.9695 0.550969 0.312293 0.052 Uiso calc U . R 1 . .
H H14C 0.920169 0.476305 0.34811 0.052 Uiso calc U . R 1 . .
C C15 0.7682(6) 0.58993(19) 0.54899(19) 0.0837(16) Uani d . . . 1 . .
H H15A 0.851486 0.60314 0.52458 0.126 Uiso calc U . R 1 . .
H H15B 0.786412 0.579369 0.60002 0.126 Uiso calc U . R 1 . .
H H15C 0.705088 0.630509 0.545538 0.126 Uiso calc U . R 1 . .
C C16 0.8203(4) 0.4339(2) 0.51693(17) 0.0661(11) Uani d . . . 1 . .
H H16A 0.788042 0.389093 0.494112 0.099 Uiso calc U . R 1 . .
H H16B 0.834475 0.425381 0.568697 0.099 Uiso calc U . R 1 . .
H H16C 0.904564 0.448618 0.494426 0.099 Uiso calc U . R 1 . .
C C17 0.5498(3) 0.4810(3) 0.55930(18) 0.0771(14) Uani d . . . 1 . .
H H17A 0.476854 0.515415 0.55063 0.116 Uiso calc U . R 1 . .
H H17B 0.573776 0.481704 0.610686 0.116 Uiso calc U . R 1 . .
H H17C 0.521191 0.431805 0.545674 0.116 Uiso calc U . R 1 . .
C C18 0.3540(4) 0.28193(15) 0.49333(17) 0.0498(7) Uani d . . . 1 . .
H H18A 0.397061 0.237271 0.47609 0.075 Uiso calc U . R 1 . .
H H18B 0.273865 0.269276 0.520946 0.075 Uiso calc U . R 1 . .
H H18C 0.415785 0.308878 0.524441 0.075 Uiso calc U . R 1 . .
C C19 0.1808(3) 0.28623(14) 0.36003(16) 0.0405(6) Uani d . . . 1 . .
H H19A 0.15812 0.312897 0.315774 0.061 Uiso calc U . R 1 . .
H H19B 0.100257 0.279 0.389101 0.061 Uiso calc U . R 1 . .
H H19C 0.21889 0.238772 0.347246 0.061 Uiso calc U . R 1 . .
C C20 0.2128(2) 0.41996(12) 0.45311(13) 0.0302(5) Uani d . . . 1 . .
H H20A 0.273914 0.449895 0.481865 0.045 Uiso calc U . R 1 . .
H H20B 0.140599 0.402106 0.484089 0.045 Uiso calc U . R 1 . .
H H20C 0.175321 0.449377 0.413816 0.045 Uiso calc U . R 1 . .
C C21 0.5230(3) 0.21712(13) 0.3312(2) 0.0614(10) Uani d . . . 1 . .
H H21A 0.560157 0.2065 0.379041 0.092 Uiso calc U . R 1 . .
H H21B 0.572487 0.18988 0.294308 0.092 Uiso calc U . R 1 . .
H H21C 0.429032 0.202669 0.329918 0.092 Uiso calc U . R 1 . .
C C22 0.7187(2) 0.33972(13) 0.32280(14) 0.0337(5) Uani d . . . 1 . .
H H22A 0.732222 0.391959 0.314645 0.051 Uiso calc U . R 1 . .
H H22B 0.770609 0.311898 0.287396 0.051 Uiso calc U . R 1 . .
H H22C 0.747963 0.327009 0.37178 0.051 Uiso calc U . R 1 . .
C C23 0.4975(3) 0.3290(2) 0.21343(15) 0.0533(8) Uani d . . . 1 . .
H H23A 0.403493 0.31732 0.204957 0.08 Uiso calc U . R 1 . .
H H23B 0.553654 0.296141 0.184793 0.08 Uiso calc U . R 1 . .
H H23C 0.514799 0.379478 0.199073 0.08 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 N3 . 1.9920(16) ?
Mg1 N4 . 1.9944(16) ?
Mg1 C1 . 2.2120(19) ?
Mg1 Si1 . 3.1283(8) ?
Mg1 Si3 . 3.1362(8) ?
Mg1 Si2 . 3.1915(8) ?
Mg1 Si4 . 3.2210(8) ?
Si1 N3 . 1.7033(17) ?
Si1 C14 . 1.871(2) ?
Si1 C13 . 1.876(2) ?
Si1 C12 . 1.894(3) ?
Si2 N3 . 1.7043(17) ?
Si2 C17 . 1.838(3) ?
Si2 C16 . 1.856(3) ?
Si2 C15 . 1.873(3) ?
Si3 N4 . 1.7068(17) ?
Si3 C18 . 1.879(3) ?
Si3 C19 . 1.884(3) ?
Si3 C20 . 1.885(2) ?
Si4 N4 . 1.7083(16) ?
Si4 C21 . 1.876(3) ?
Si4 C22 . 1.879(2) ?
Si4 C23 . 1.884(3) ?
N1 C1 . 1.360(2) ?
N1 C2 . 1.396(2) ?
N1 C6 . 1.480(2) ?
N2 C1 . 1.361(2) ?
N2 C4 . 1.395(2) ?
N2 C9 . 1.485(2) ?
C2 C4 . 1.361(3) ?
C2 C3 . 1.499(3) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 C5 . 1.496(3) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.523(3) ?
C6 C8 . 1.525(3) ?
C6 H6 . 1.0 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.517(3) ?
C9 C11 . 1.520(3) ?
C9 H9 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Mg1 N4 . . 130.27(7) ?
N3 Mg1 C1 . . 111.75(7) ?
N4 Mg1 C1 . . 117.82(7) ?
N3 Mg1 Si1 . . 29.45(5) ?
N4 Mg1 Si1 . . 131.88(5) ?
C1 Mg1 Si1 . . 99.23(5) ?
N3 Mg1 Si3 . . 138.02(5) ?
N4 Mg1 Si3 . . 29.38(5) ?
C1 Mg1 Si3 . . 103.35(5) ?
Si1 Mg1 Si3 . . 157.02(3) ?
N3 Mg1 Si2 . . 27.78(5) ?
N4 Mg1 Si2 . . 114.43(6) ?
C1 Mg1 Si2 . . 123.45(5) ?
Si1 Mg1 Si2 . . 56.981(19) ?
Si3 Mg1 Si2 . . 111.83(2) ?
N3 Mg1 Si4 . . 112.77(5) ?
N4 Mg1 Si4 . . 27.13(5) ?
C1 Mg1 Si4 . . 127.16(5) ?
Si1 Mg1 Si4 . . 105.72(2) ?
Si3 Mg1 Si4 . . 56.475(19) ?
Si2 Mg1 Si4 . . 109.18(2) ?
N3 Si1 C14 . . 113.31(10) ?
N3 Si1 C13 . . 115.53(11) ?
C14 Si1 C13 . . 106.27(13) ?
N3 Si1 C12 . . 109.20(10) ?
C14 Si1 C12 . . 106.92(13) ?
C13 Si1 C12 . . 104.97(15) ?
N3 Si2 C17 . . 110.28(12) ?
N3 Si2 C16 . . 115.17(12) ?
C17 Si2 C16 . . 106.26(19) ?
N3 Si2 C15 . . 112.47(12) ?
C17 Si2 C15 . . 106.5(2) ?
C16 Si2 C15 . . 105.6(2) ?
N4 Si3 C18 . . 113.78(13) ?
N4 Si3 C19 . . 115.07(11) ?
C18 Si3 C19 . . 106.51(14) ?
N4 Si3 C20 . . 109.15(9) ?
C18 Si3 C20 . . 105.47(12) ?
C19 Si3 C20 . . 106.19(12) ?
N4 Si4 C21 . . 115.00(12) ?
N4 Si4 C22 . . 111.78(9) ?
C21 Si4 C22 . . 105.60(14) ?
N4 Si4 C23 . . 111.67(11) ?
C21 Si4 C23 . . 105.97(17) ?
C22 Si4 C23 . . 106.20(14) ?
C1 N1 C2 . . 111.51(15) ?
C1 N1 C6 . . 120.53(15) ?
C2 N1 C6 . . 127.86(15) ?
C1 N2 C4 . . 111.36(15) ?
C1 N2 C9 . . 120.27(15) ?
C4 N2 C9 . . 128.22(16) ?
Si1 N3 Si2 . . 124.46(9) ?
Si1 N3 Mg1 . . 115.46(9) ?
Si2 N3 Mg1 . . 119.20(9) ?
Si3 N4 Si4 . . 123.53(10) ?
Si3 N4 Mg1 . . 115.63(9) ?
Si4 N4 Mg1 . . 120.71(9) ?
N1 C1 N2 . . 104.32(15) ?
N1 C1 Mg1 . . 128.84(13) ?
N2 C1 Mg1 . . 126.68(13) ?
C4 C2 N1 . . 106.28(16) ?
C4 C2 C3 . . 128.39(17) ?
N1 C2 C3 . . 125.33(16) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 N2 . . 106.52(16) ?
C2 C4 C5 . . 127.98(18) ?
N2 C4 C5 . . 125.50(17) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C6 C7 . . 112.81(16) ?
N1 C6 C8 . . 111.75(17) ?
C7 C6 C8 . . 112.53(17) ?
N1 C6 H6 . . 106.4 ?
C7 C6 H6 . . 106.4 ?
C8 C6 H6 . . 106.4 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C9 C10 . . 111.20(17) ?
N2 C9 C11 . . 112.87(16) ?
C10 C9 C11 . . 113.37(18) ?
N2 C9 H9 . . 106.3 ?
C10 C9 H9 . . 106.3 ?
C11 C9 H9 . . 106.3 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
Si1 C12 H12A . . 109.5 ?
Si1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
Si1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
Si1 C13 H13A . . 109.5 ?
Si1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
Si1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
Si1 C14 H14A . . 109.5 ?
Si1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Si1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si2 C15 H15A . . 109.5 ?
Si2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si2 C16 H16A . . 109.5 ?
Si2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
Si2 C17 H17A . . 109.5 ?
Si2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Si3 C18 H18A . . 109.5 ?
Si3 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Si3 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
Si3 C19 H19A . . 109.5 ?
Si3 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
Si3 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
Si3 C20 H20A . . 109.5 ?
Si3 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
Si3 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
Si4 C21 H21A . . 109.5 ?
Si4 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
Si4 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
Si4 C22 H22A . . 109.5 ?
Si4 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
Si4 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
Si4 C23 H23A . . 109.5 ?
Si4 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
Si4 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C14 Si1 N3 Si2 . . . . 45.67(15) ?
C13 Si1 N3 Si2 . . . . -77.29(17) ?
C12 Si1 N3 Si2 . . . . 164.72(13) ?
C14 Si1 N3 Mg1 . . . . -123.49(12) ?
C13 Si1 N3 Mg1 . . . . 113.56(15) ?
C12 Si1 N3 Mg1 . . . . -4.44(14) ?
C17 Si2 N3 Si1 . . . . 167.3(2) ?
C16 Si2 N3 Si1 . . . . -72.5(2) ?
C15 Si2 N3 Si1 . . . . 48.6(2) ?
C17 Si2 N3 Mg1 . . . . -23.9(2) ?
C16 Si2 N3 Mg1 . . . . 96.28(19) ?
C15 Si2 N3 Mg1 . . . . -142.7(2) ?
C18 Si3 N4 Si4 . . . . 70.71(16) ?
C19 Si3 N4 Si4 . . . . -52.58(16) ?
C20 Si3 N4 Si4 . . . . -171.81(12) ?
C18 Si3 N4 Mg1 . . . . -105.17(14) ?
C19 Si3 N4 Mg1 . . . . 131.54(12) ?
C20 Si3 N4 Mg1 . . . . 12.31(14) ?
C21 Si4 N4 Si3 . . . . -17.5(2) ?
C22 Si4 N4 Si3 . . . . -137.87(13) ?
C23 Si4 N4 Si3 . . . . 103.31(17) ?
C21 Si4 N4 Mg1 . . . . 158.19(16) ?
C22 Si4 N4 Mg1 . . . . 37.81(15) ?
C23 Si4 N4 Mg1 . . . . -81.01(16) ?
C2 N1 C1 N2 . . . . 0.22(19) ?
C6 N1 C1 N2 . . . . 176.89(15) ?
C2 N1 C1 Mg1 . . . . 175.89(13) ?
C6 N1 C1 Mg1 . . . . -7.4(2) ?
C4 N2 C1 N1 . . . . -0.08(19) ?
C9 N2 C1 N1 . . . . -175.91(15) ?
C4 N2 C1 Mg1 . . . . -175.88(12) ?
C9 N2 C1 Mg1 . . . . 8.3(2) ?
C1 N1 C2 C4 . . . . -0.3(2) ?
C6 N1 C2 C4 . . . . -176.64(17) ?
C1 N1 C2 C3 . . . . 179.73(18) ?
C6 N1 C2 C3 . . . . 3.4(3) ?
N1 C2 C4 N2 . . . . 0.21(19) ?
C3 C2 C4 N2 . . . . -179.80(18) ?
N1 C2 C4 C5 . . . . 179.91(19) ?
C3 C2 C4 C5 . . . . -0.1(3) ?
C1 N2 C4 C2 . . . . -0.1(2) ?
C9 N2 C4 C2 . . . . 175.33(17) ?
C1 N2 C4 C5 . . . . -179.79(18) ?
C9 N2 C4 C5 . . . . -4.4(3) ?
C1 N1 C6 C7 . . . . 118.82(19) ?
C2 N1 C6 C7 . . . . -65.1(2) ?
C1 N1 C6 C8 . . . . -113.20(19) ?
C2 N1 C6 C8 . . . . 62.9(2) ?
C1 N2 C9 C10 . . . . 104.4(2) ?
C4 N2 C9 C10 . . . . -70.7(2) ?
C1 N2 C9 C11 . . . . -126.91(19) ?
C4 N2 C9 C11 . . . . 58.0(3) ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1948840'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H64 Mg2 N4 Si8'
_chemical_formula_sum            'C24 H64 Mg2 N4 Si8'
_chemical_formula_weight         682.13
_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'
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                   11.5402(9)
_cell_length_b                   16.7067(13)
_cell_length_c                   20.9436(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.891(2)
_cell_angle_gamma                90
_cell_volume                     3989.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.430
_cell_measurement_theta_min      2.259
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0575 before and 0.0380 after correction. The Ratio of minimum to maximum transmission is 0.8747. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.856
_exptl_crystal_size_mid          0.396
_exptl_crystal_size_min          0.298
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.571
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8.3333
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11072
_reflns_number_total             13286
_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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         13286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.133
_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)+(0.0324P)²+3.8881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1065
_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.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C15(H15A,H15B), C9(H9A,H9B), C16(H16A,H16B), C10(H10A,H10B),
 C4(H4A,H4B), C3(H3A,H3B), C21(H21A,H21B)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C17(H17C,H17B,H17A), C6(H6C,H6B,H6A), C8(H8C,H8B,H8A),
 C5(H5A,H5B,H5C), C20(H20B,H20C,H20A), C7(H7A,H7C,H7B), C23(H23C,H23B,H23A),
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C18(H18B,H18A,H18C), C1(H1A,H1B,H1C),
  C19(H19C,H19A,H19B), C12(H12A,H12B,H12C), C2(H2A,H2B,H2C), C14(H14B,H14C,H14A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si6 Si 0.70277(4) 0.19639(3) 0.81393(2) 0.01736(9) Uani 1 1 d . . . . .
Si1 Si 1.00171(4) 0.43168(3) 0.89156(2) 0.02096(9) Uani 1 1 d . . . . .
Si5 Si 0.59620(4) 0.34611(3) 0.83046(2) 0.01697(9) Uani 1 1 d . . . . .
Si7 Si 0.41493(4) 0.36038(3) 0.57588(2) 0.01907(9) Uani 1 1 d . . . . .
Si8 Si 0.39712(4) 0.20562(3) 0.62482(2) 0.02159(10) Uani 1 1 d . . . . .
Si2 Si 1.14570(4) 0.33780(3) 0.82606(2) 0.01808(9) Uani 1 1 d . . . . .
Si3 Si 0.82142(4) 0.45298(3) 0.64267(2) 0.01958(9) Uani 1 1 d . . . . .
Si4 Si 0.86423(4) 0.28777(3) 0.62378(2) 0.02045(9) Uani 1 1 d . . . . .
Mg2 Mg 0.63365(5) 0.31375(3) 0.68753(2) 0.01395(10) Uani 1 1 d . . . . .
Mg1 Mg 0.85676(4) 0.34184(3) 0.77104(2) 0.01402(10) Uani 1 1 d . . . . .
N3 N 0.69549(11) 0.29679(8) 0.78724(6) 0.0143(2) Uani 1 1 d . . . . .
N2 N 0.79948(11) 0.35587(8) 0.67223(6) 0.0151(2) Uani 1 1 d . . . . .
N4 N 0.47961(12) 0.29295(8) 0.63343(6) 0.0169(2) Uani 1 1 d . . . . .
N1 N 1.00307(11) 0.36709(8) 0.82769(7) 0.0175(2) Uani 1 1 d . . . . .
C24 C 0.36432(18) 0.15726(12) 0.70075(10) 0.0303(4) Uani 1 1 d . . . . .
H24A H 0.319292 0.108084 0.689865 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.318510 0.194150 0.723341 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.438010 0.144256 0.728771 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.25388(17) 0.23914(13) 0.57684(10) 0.0326(4) Uani 1 1 d . . . . .
H22A H 0.213152 0.193678 0.552691 0.039 Uiso 1 1 calc R . . . .
H22B H 0.201964 0.261892 0.605678 0.039 Uiso 1 1 calc R . . . .
C17 C 0.69659(18) 0.12436(12) 0.74498(10) 0.0300(4) Uani 1 1 d . . . . .
H17C H 0.631491 0.138793 0.711133 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.684577 0.070015 0.760303 0.045 Uiso 1 1 calc GR . . . .
H17A H 0.770468 0.126591 0.727424 0.045 Uiso 1 1 calc GR . . . .
C6 C 1.16791(15) 0.22708(11) 0.83838(9) 0.0246(3) Uani 1 1 d . . . . .
H6C H 1.126336 0.198307 0.800923 0.037 Uiso 1 1 calc GR . . . .
H6B H 1.137144 0.210507 0.877404 0.037 Uiso 1 1 calc GR . . . .
H6A H 1.251824 0.214715 0.843241 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.95063(18) 0.50493(12) 0.68980(11) 0.0352(5) Uani 1 1 d . . . . .
H8C H 1.022500 0.475921 0.684837 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.941835 0.506379 0.735587 0.053 Uiso 1 1 calc GR . . . .
H8A H 0.955264 0.559730 0.673691 0.053 Uiso 1 1 calc GR . . . .
C5 C 1.20244(16) 0.36878(11) 0.75016(9) 0.0253(3) Uani 1 1 d . . . . .
H5A H 1.280192 0.345318 0.749875 0.038 Uiso 1 1 calc GR . . . .
H5B H 1.208093 0.427267 0.748728 0.038 Uiso 1 1 calc GR . . . .
H5C H 1.148577 0.349890 0.712367 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.49397(16) 0.26260(11) 0.84392(9) 0.0263(4) Uani 1 1 d . . . . .
H15A H 0.452740 0.274866 0.880848 0.032 Uiso 1 1 calc R . . . .
H15B H 0.434911 0.253989 0.804929 0.032 Uiso 1 1 calc R . . . .
C20 C 0.35701(16) 0.45387(11) 0.60975(9) 0.0250(3) Uani 1 1 d . . . . .
H20B H 0.421720 0.482759 0.635691 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.298405 0.439468 0.637004 0.037 Uiso 1 1 calc GR . . . .
H20A H 0.320711 0.488106 0.574204 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.85862(18) 0.43178(13) 0.55984(9) 0.0319(4) Uani 1 1 d . . . . .
H9A H 0.786734 0.422136 0.528352 0.038 Uiso 1 1 calc R . . . .
H9B H 0.902458 0.476957 0.544444 0.038 Uiso 1 1 calc R . . . .
C16 C 0.57291(17) 0.18762(12) 0.85843(10) 0.0294(4) Uani 1 1 d . . . . .
H16A H 0.527530 0.138768 0.844288 0.035 Uiso 1 1 calc R . . . .
H16B H 0.600428 0.183482 0.905484 0.035 Uiso 1 1 calc R . . . .
C7 C 0.69207(17) 0.51949(11) 0.64530(10) 0.0278(4) Uani 1 1 d . . . . .
H7A H 0.699332 0.567518 0.619343 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.688979 0.535031 0.690123 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.620057 0.490805 0.627806 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.93625(19) 0.35492(13) 0.56946(10) 0.0331(4) Uani 1 1 d . . . . .
H10A H 1.017120 0.368444 0.589758 0.040 Uiso 1 1 calc R . . . .
H10B H 0.939438 0.328479 0.527466 0.040 Uiso 1 1 calc R . . . .
C23 C 0.4602(2) 0.12528(13) 0.57733(11) 0.0365(5) Uani 1 1 d . . . . .
H23C H 0.403307 0.081658 0.568044 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.532552 0.104574 0.602589 0.055 Uiso 1 1 calc GR . . . .
H23A H 0.477525 0.147796 0.536644 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.52599(16) 0.43113(11) 0.78094(9) 0.0259(3) Uani 1 1 d . . . . .
H13A H 0.586280 0.469732 0.773271 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.468994 0.457477 0.804104 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.485855 0.410776 0.739459 0.039 Uiso 1 1 calc GR . . . .
C4 C 1.23167(15) 0.39473(12) 0.89621(9) 0.0256(3) Uani 1 1 d . . . . .
H4A H 1.243971 0.360941 0.935508 0.031 Uiso 1 1 calc R . . . .
H4B H 1.309193 0.410854 0.885838 0.031 Uiso 1 1 calc R . . . .
C3 C 1.15755(16) 0.46989(12) 0.90718(10) 0.0303(4) Uani 1 1 d . . . . .
H3A H 1.169539 0.513217 0.876620 0.036 Uiso 1 1 calc R . . . .
H3B H 1.177917 0.490105 0.951942 0.036 Uiso 1 1 calc R . . . .
C11 C 0.75155(19) 0.22176(14) 0.57626(10) 0.0350(5) Uani 1 1 d . . . . .
H11A H 0.705622 0.195034 0.605666 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.790641 0.181452 0.553080 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.699330 0.254201 0.545135 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.84142(18) 0.17466(12) 0.86950(10) 0.0312(4) Uani 1 1 d . . . . .
H18B H 0.841788 0.118548 0.883168 0.047 Uiso 1 1 calc GR . . . .
H18A H 0.846893 0.209456 0.907525 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.908512 0.184554 0.847054 0.047 Uiso 1 1 calc GR . . . .
C1 C 0.89080(18) 0.51391(12) 0.86979(11) 0.0322(4) Uani 1 1 d . . . . .
H1A H 0.873446 0.539498 0.909348 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.818633 0.491202 0.845824 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.922669 0.553783 0.842894 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.51503(19) 0.38978(14) 0.51743(9) 0.0328(4) Uani 1 1 d . . . . .
H19C H 0.472380 0.423820 0.483577 0.049 Uiso 1 1 calc GR . . . .
H19A H 0.542787 0.341596 0.497791 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.582266 0.419292 0.540339 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.97066(18) 0.21941(12) 0.67326(10) 0.0310(4) Uani 1 1 d . . . . .
H12A H 1.009317 0.185711 0.644551 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.928755 0.185432 0.700262 0.046 Uiso 1 1 calc GR . . . .
H12C H 1.029702 0.251237 0.700907 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.97092(17) 0.37891(13) 0.96635(9) 0.0305(4) Uani 1 1 d . . . . .
H2A H 0.963149 0.418439 0.999995 0.046 Uiso 1 1 calc GR . . . .
H2B H 1.035688 0.342376 0.981724 0.046 Uiso 1 1 calc GR . . . .
H2C H 0.897864 0.348369 0.956338 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.65669(17) 0.38505(13) 0.91212(9) 0.0298(4) Uani 1 1 d . . . . .
H14B H 0.594012 0.411055 0.931168 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.718796 0.423988 0.908364 0.045 Uiso 1 1 calc GR . . . .
H14A H 0.689110 0.340605 0.939797 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.28681(19) 0.30364(13) 0.52976(10) 0.0342(4) Uani 1 1 d . . . . .
H21A H 0.219825 0.340082 0.516350 0.041 Uiso 1 1 calc R . . . .
H21B H 0.309328 0.278379 0.490716 0.041 Uiso 1 1 calc R . . . .


_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
Si6 N3 1.7659(14) . ?
Si6 C17 1.873(2) . ?
Si6 C16 1.8888(18) . ?
Si6 C18 1.8631(19) . ?
Si1 N1 1.7208(14) . ?
Si1 C3 1.8886(19) . ?
Si1 C1 1.885(2) . ?
Si1 C2 1.879(2) . ?
Si5 N3 1.7697(13) . ?
Si5 C15 1.8764(18) . ?
Si5 C13 1.8681(18) . ?
Si5 C14 1.8618(18) . ?
Si7 N4 1.7323(14) . ?
Si7 C20 1.8805(19) . ?
Si7 C19 1.874(2) . ?
Si7 C21 1.891(2) . ?
Si8 N4 1.7363(14) . ?
Si8 C24 1.874(2) . ?
Si8 C22 1.882(2) . ?
Si8 C23 1.882(2) . ?
Si2 N1 1.7226(14) . ?
Si2 C6 1.8797(18) . ?
Si2 C5 1.8829(18) . ?
Si2 C4 1.8966(18) . ?
Si3 N2 1.7687(14) . ?
Si3 C8 1.870(2) . ?
Si3 C9 1.8838(19) . ?
Si3 C7 1.8685(19) . ?
Si4 N2 1.7654(13) . ?
Si4 C10 1.880(2) . ?
Si4 C11 1.870(2) . ?
Si4 C12 1.869(2) . ?
Mg2 N3 2.1189(13) . ?
Mg2 N2 2.1095(14) . ?
Mg2 N4 1.9854(14) . ?
Mg1 N3 2.0834(14) . ?
Mg1 N2 2.0862(13) . ?
Mg1 N1 1.9537(14) . ?
C22 C21 1.547(3) . ?
C15 C16 1.551(3) . ?
C9 C10 1.561(3) . ?
C4 C3 1.556(3) . ?

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
N3 Si6 C17 111.84(8) . . ?
N3 Si6 C16 103.14(7) . . ?
N3 Si6 C18 112.15(8) . . ?
C17 Si6 C16 113.09(9) . . ?
C18 Si6 C17 106.45(10) . . ?
C18 Si6 C16 110.30(10) . . ?
N1 Si1 C3 102.93(8) . . ?
N1 Si1 C1 110.88(8) . . ?
N1 Si1 C2 112.30(8) . . ?
C1 Si1 C3 112.86(9) . . ?
C2 Si1 C3 108.18(9) . . ?
C2 Si1 C1 109.56(9) . . ?
N3 Si5 C15 101.68(7) . . ?
N3 Si5 C13 109.25(7) . . ?
N3 Si5 C14 116.87(8) . . ?
C13 Si5 C15 114.83(9) . . ?
C14 Si5 C15 106.08(9) . . ?
C14 Si5 C13 108.25(9) . . ?
N4 Si7 C20 114.69(7) . . ?
N4 Si7 C19 112.47(8) . . ?
N4 Si7 C21 104.37(8) . . ?
C20 Si7 C21 108.27(10) . . ?
C19 Si7 C20 108.65(9) . . ?
C19 Si7 C21 108.06(10) . . ?
N4 Si8 C24 116.97(8) . . ?
N4 Si8 C22 103.16(8) . . ?
N4 Si8 C23 113.80(9) . . ?
C24 Si8 C22 107.79(10) . . ?
C24 Si8 C23 106.64(10) . . ?
C22 Si8 C23 108.02(10) . . ?
N1 Si2 C6 112.78(8) . . ?
N1 Si2 C5 113.37(8) . . ?
N1 Si2 C4 103.26(7) . . ?
C6 Si2 C5 109.18(8) . . ?
C6 Si2 C4 110.07(9) . . ?
C5 Si2 C4 107.92(9) . . ?
N2 Si3 C8 112.74(8) . . ?
N2 Si3 C9 102.42(8) . . ?
N2 Si3 C7 112.15(8) . . ?
C8 Si3 C9 107.27(10) . . ?
C7 Si3 C8 106.49(10) . . ?
C7 Si3 C9 115.84(9) . . ?
N2 Si4 C10 103.25(8) . . ?
N2 Si4 C11 111.38(8) . . ?
N2 Si4 C12 112.05(8) . . ?
C11 Si4 C10 111.46(11) . . ?
C12 Si4 C10 112.71(9) . . ?
C12 Si4 C11 106.14(10) . . ?
N2 Mg2 N3 91.09(5) . . ?
N4 Mg2 N3 132.41(6) . . ?
N4 Mg2 N2 136.46(6) . . ?
N3 Mg1 N2 92.76(5) . . ?
N1 Mg1 N3 133.55(6) . . ?
N1 Mg1 N2 133.61(6) . . ?
Si6 N3 Si5 106.46(7) . . ?
Si6 N3 Mg2 115.55(7) . . ?
Si6 N3 Mg1 113.25(7) . . ?
Si5 N3 Mg2 107.20(6) . . ?
Si5 N3 Mg1 125.48(7) . . ?
Mg1 N3 Mg2 87.96(5) . . ?
Si3 N2 Mg2 122.78(7) . . ?
Si3 N2 Mg1 114.19(7) . . ?
Si4 N2 Si3 107.09(7) . . ?
Si4 N2 Mg2 110.30(7) . . ?
Si4 N2 Mg1 113.60(7) . . ?
Mg1 N2 Mg2 88.14(5) . . ?
Si7 N4 Si8 107.69(7) . . ?
Si7 N4 Mg2 122.33(8) . . ?
Si8 N4 Mg2 129.39(8) . . ?
Si1 N1 Si2 108.48(7) . . ?
Si1 N1 Mg1 119.78(7) . . ?
Si2 N1 Mg1 131.71(8) . . ?
C21 C22 Si8 105.40(13) . . ?
C16 C15 Si5 105.43(12) . . ?
C10 C9 Si3 104.11(12) . . ?
C15 C16 Si6 109.12(12) . . ?
C9 C10 Si4 105.69(12) . . ?
C3 C4 Si2 106.58(12) . . ?
C4 C3 Si1 103.42(12) . . ?
C22 C21 Si7 105.87(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1945078'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H52 Mg N4 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         521.35

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_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                   15.8930(12)
_cell_length_b                   12.1252(10)
_cell_length_c                   17.9168(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.009(2)
_cell_angle_gamma                90
_cell_volume                     3178.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3206
_cell_measurement_theta_min      2.2235
_cell_measurement_theta_max      28.3412
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.597
_exptl_crystal_size_mid          0.465
_exptl_crystal_size_min          0.406
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144

_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            35995
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             7891
_reflns_number_gt                6685
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0774
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         7891
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+1.3590P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.39597(2) 0.59839(3) 0.11575(2) 0.01586(7) Uani d . . . 1.0 . .
Si Si2 0.32336(2) 0.51677(3) 0.22463(2) 0.01572(7) Uani d . . . 1.0 . .
Si Si3 0.75086(2) 0.43391(3) 0.32042(2) 0.01844(8) Uani d . . . 1.0 . .
Si Si4 0.67798(2) 0.58635(3) 0.39762(2) 0.01675(7) Uani d . . . 1.0 . .
Mg Mg1 0.52869(3) 0.43010(3) 0.25925(2) 0.01661(9) Uani d . . . 1.0 . .
N N1 0.51964(7) 0.19297(8) 0.33877(6) 0.0202(2) Uani d . . . 1.0 . .
N N2 0.48337(7) 0.17461(8) 0.21111(6) 0.0174(2) Uani d . . . 1.0 . .
N N3 0.41349(6) 0.50875(8) 0.19480(6) 0.01516(19) Uani d . . . 1.0 . .
N N4 0.65231(7) 0.48746(8) 0.32363(6) 0.0184(2) Uani d . . . 1.0 . .
C C1 0.51107(8) 0.25095(10) 0.27138(7) 0.0181(2) Uani d . . . 1.0 . .
C C2 0.49575(9) 0.08181(10) 0.32076(8) 0.0226(3) Uani d . . . 1.0 . .
C C3 0.49750(11) -0.00437(11) 0.38116(9) 0.0322(3) Uani d . P . 0.870(6) A 1
H H3A 0.560889 -0.025939 0.413134 0.048 Uiso calc U P R 0.870(6) A 1
H H3B 0.462696 -0.06898 0.35259 0.048 Uiso calc U P R 0.870(6) A 1
H H3C 0.470057 0.025395 0.417294 0.048 Uiso calc U P R 0.870(6) A 1
C C3A 0.49750(11) -0.00437(11) 0.38116(9) 0.0322(3) Uani d . P . 0.130(6) A 2
H H3D 0.559527 -0.010451 0.422911 0.048 Uiso calc U P R 0.130(6) A 2
H H3E 0.478924 -0.075482 0.353609 0.048 Uiso calc U P R 0.130(6) A 2
H H3F 0.45519 0.016409 0.406497 0.048 Uiso calc U P R 0.130(6) A 2
C C4 0.47308(8) 0.07068(10) 0.23993(8) 0.0221(3) Uani d . . . 1.0 . .
C C5 0.44408(11) -0.02935(11) 0.18723(10) 0.0338(3) Uani d . . . 1.0 . .
H H5A 0.383371 -0.016892 0.144645 0.051 Uiso calc U . R 1.0 . .
H H5B 0.441828 -0.092964 0.220137 0.051 Uiso calc U . R 1.0 . .
H H5C 0.488033 -0.043764 0.162359 0.051 Uiso calc U . R 1.0 . .
C C6 0.55494(16) 0.24976(16) 0.41931(10) 0.0185(4) Uani d . P . 0.870(6) A 1
H H6 0.579321 0.322859 0.41129 0.022 Uiso calc U P R 0.870(6) A 1
C C6A 0.5226(9) 0.2175(13) 0.4227(6) 0.019(3) Uani d . P . 0.130(6) A 2
H H6A 0.491848 0.159114 0.442422 0.023 Uiso calc U P R 0.130(6) A 2
C C7 0.47792(11) 0.2731(2) 0.44729(11) 0.0283(5) Uani d . P . 0.870(6) A 1
H H7A 0.429832 0.315379 0.405477 0.042 Uiso calc U P R 0.870(6) A 1
H H7B 0.501657 0.315742 0.497753 0.042 Uiso calc U P R 0.870(6) A 1
H H7C 0.452599 0.203261 0.456677 0.042 Uiso calc U P R 0.870(6) A 1
C C7A 0.4848(8) 0.3289(12) 0.4241(8) 0.028(3) Uani d . P . 0.130(6) A 2
H H7D 0.512822 0.382057 0.399576 0.042 Uiso calc U P R 0.130(6) A 2
H H7E 0.498015 0.350322 0.480294 0.042 Uiso calc U P R 0.130(6) A 2
H H7F 0.418463 0.327901 0.393305 0.042 Uiso calc U P R 0.130(6) A 2
C C8 0.6337(2) 0.1886(3) 0.4832(2) 0.0274(6) Uani d . P . 0.870(6) A 1
H H8A 0.610197 0.123459 0.501111 0.041 Uiso calc U P R 0.870(6) A 1
H H8B 0.66414 0.237368 0.529598 0.041 Uiso calc U P R 0.870(6) A 1
H H8C 0.677523 0.165586 0.460084 0.041 Uiso calc U P R 0.870(6) A 1
C C8A 0.6248(19) 0.2168(18) 0.4675(15) 0.034(5) Uani d . P . 0.130(6) A 2
H H8D 0.647816 0.141551 0.468686 0.051 Uiso calc U P R 0.130(6) A 2
H H8E 0.640478 0.242821 0.523108 0.051 Uiso calc U P R 0.130(6) A 2
H H8F 0.652619 0.265484 0.439884 0.051 Uiso calc U P R 0.130(6) A 2
C C9 0.46226(9) 0.19892(10) 0.12482(7) 0.0221(3) Uani d . . . 1.0 . .
H H9 0.473657 0.130336 0.099204 0.026 Uiso calc U . R 1.0 . .
C C10 0.52312(10) 0.28963(12) 0.11438(9) 0.0279(3) Uani d . . . 1.0 . .
H H10A 0.5011(11) 0.3649(13) 0.1235(9) 0.028(4) Uiso d . . . 1.0 . .
H H10B 0.5879(12) 0.2777(14) 0.1498(10) 0.035(4) Uiso d . . . 1.0 . .
H H10C 0.5182(12) 0.2907(15) 0.0591(11) 0.043(5) Uiso d . . . 1.0 . .
C C11 0.36142(9) 0.22825(12) 0.08197(8) 0.0304(3) Uani d . . . 1.0 . .
H H11A 0.323985 0.168085 0.08899 0.046 Uiso calc U . R 1.0 . .
H H11B 0.346766 0.239368 0.024054 0.046 Uiso calc U . R 1.0 . .
H H11C 0.348662 0.296152 0.105328 0.046 Uiso calc U . R 1.0 . .
C C12 0.29774(9) 0.68627(10) 0.11608(8) 0.0226(3) Uani d . . . 1.0 . .
H H12A 0.320495 0.749033 0.154041 0.027 Uiso calc U . R 1.0 . .
H H12B 0.261717 0.715358 0.061158 0.027 Uiso calc U . R 1.0 . .
C C13 0.23881(8) 0.60727(10) 0.14430(8) 0.0215(2) Uani d . . . 1.0 . .
H H13A 0.197921 0.562185 0.09838 0.026 Uiso calc U . R 1.0 . .
H H13B 0.201068 0.649612 0.167033 0.026 Uiso calc U . R 1.0 . .
C C14 0.49990(9) 0.68130(11) 0.12745(8) 0.0260(3) Uani d . . . 1.0 . .
H H14A 0.52277 0.718521 0.180202 0.039 Uiso calc U . R 1.0 . .
H H14B 0.483926 0.736457 0.084121 0.039 Uiso calc U . R 1.0 . .
H H14C 0.547359 0.632285 0.124159 0.039 Uiso calc U . R 1.0 . .
C C15 0.35844(10) 0.53138(12) 0.01295(8) 0.0294(3) Uani d . . . 1.0 . .
H H15A 0.408109 0.485394 0.010696 0.044 Uiso calc U . R 1.0 . .
H H15B 0.343133 0.588511 -0.028975 0.044 Uiso calc U . R 1.0 . .
H H15C 0.304575 0.485373 0.003647 0.044 Uiso calc U . R 1.0 . .
C C16 0.35530(10) 0.58533(12) 0.32633(8) 0.0284(3) Uani d . . . 1.0 . .
H H16A 0.405055 0.544116 0.367316 0.043 Uiso calc U . R 1.0 . .
H H16B 0.302102 0.586481 0.341125 0.043 Uiso calc U . R 1.0 . .
H H16C 0.375352 0.661073 0.323475 0.043 Uiso calc U . R 1.0 . .
C C17 0.27051(10) 0.38002(11) 0.23055(9) 0.0273(3) Uani d . . . 1.0 . .
H H17A 0.239368 0.349971 0.1758 0.041 Uiso calc U . R 1.0 . .
H H17B 0.226209 0.390057 0.255657 0.041 Uiso calc U . R 1.0 . .
H H17C 0.318394 0.328768 0.263275 0.041 Uiso calc U . R 1.0 . .
C C18 0.84328(9) 0.49947(12) 0.41204(9) 0.0287(3) Uani d . . . 1.0 . .
H H18A 0.858014 0.451826 0.460374 0.034 Uiso calc U . R 1.0 . .
H H18B 0.899608 0.511013 0.401953 0.034 Uiso calc U . R 1.0 . .
C C19 0.80381(9) 0.61167(11) 0.42508(9) 0.0278(3) Uani d . . . 1.0 . .
H H19A 0.812917 0.669222 0.389756 0.033 Uiso calc U . R 1.0 . .
H H19B 0.833972 0.635682 0.482261 0.033 Uiso calc U . R 1.0 . .
C C20 0.75622(9) 0.27963(10) 0.32743(9) 0.0258(3) Uani d . . . 1.0 . .
H H20A 0.75163 0.256209 0.378051 0.039 Uiso calc U . R 1.0 . .
H H20B 0.814363 0.254048 0.326641 0.039 Uiso calc U . R 1.0 . .
H H20C 0.705481 0.247983 0.281258 0.039 Uiso calc U . R 1.0 . .
C C21 0.76916(12) 0.47009(13) 0.22604(9) 0.0357(3) Uani d . . . 1.0 . .
H H21A 0.717654 0.442777 0.178491 0.053 Uiso calc U . R 1.0 . .
H H21B 0.825915 0.436024 0.228029 0.053 Uiso calc U . R 1.0 . .
H H21C 0.77347 0.55038 0.222309 0.053 Uiso calc U . R 1.0 . .
C C22 0.66157(10) 0.53508(11) 0.49002(8) 0.0253(3) Uani d . . . 1.0 . .
H H22A 0.596652 0.519687 0.476083 0.038 Uiso calc U . R 1.0 . .
H H22B 0.682429 0.591443 0.532565 0.038 Uiso calc U . R 1.0 . .
H H22C 0.697083 0.467393 0.509588 0.038 Uiso calc U . R 1.0 . .
C C23 0.61072(10) 0.71730(10) 0.36594(8) 0.0293(3) Uani d . . . 1.0 . .
H H23A 0.624855 0.753016 0.323145 0.044 Uiso calc U . R 1.0 . .
H H23B 0.626888 0.766914 0.412658 0.044 Uiso calc U . R 1.0 . .
H H23C 0.545258 0.700468 0.345445 0.044 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 N3 . 1.7194(10) ?
Si1 C14 . 1.8742(13) ?
Si1 C15 . 1.8841(13) ?
Si1 C12 . 1.8922(13) ?
Si2 N3 . 1.7162(10) ?
Si2 C17 . 1.8805(13) ?
Si2 C16 . 1.8830(13) ?
Si2 C13 . 1.8892(12) ?
Si3 N4 . 1.7172(10) ?
Si3 C20 . 1.8746(13) ?
Si3 C21 . 1.8764(15) ?
Si3 C18 . 1.8972(14) ?
Si4 N4 . 1.7142(10) ?
Si4 C23 . 1.8740(13) ?
Si4 C22 . 1.8795(13) ?
Si4 C19 . 1.8885(14) ?
Mg1 N4 . 1.9755(11) ?
Mg1 N3 . 1.9855(10) ?
Mg1 C1 . 2.2118(12) ?
Mg1 H10A . 2.429(16) ?
N1 C1 . 1.3572(16) ?
N1 C2 . 1.4032(15) ?
N1 C6 . 1.4962(18) ?
N1 C6A . 1.515(11) ?
N2 C1 . 1.3583(15) ?
N2 C4 . 1.3954(16) ?
N2 C9 . 1.4780(16) ?
C2 C4 . 1.3555(19) ?
C2 C3 . 1.4968(18) ?
C2 C3A . 1.4968(18) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C3A H3D . 0.98 ?
C3A H3E . 0.98 ?
C3A H3F . 0.98 ?
C4 C5 . 1.4950(17) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C8 . 1.518(3) ?
C6 C7 . 1.520(3) ?
C6 H6 . 1.0 ?
C6A C7A . 1.482(19) ?
C6A C8A . 1.50(3) ?
C6A H6A . 1.0 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C7A H7D . 0.98 ?
C7A H7E . 0.98 ?
C7A H7F . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C8A H8D . 0.98 ?
C8A H8E . 0.98 ?
C8A H8F . 0.98 ?
C9 C10 . 1.524(2) ?
C9 C11 . 1.5239(18) ?
C9 H9 . 1.0 ?
C10 H10A . 1.013(16) ?
C10 H10B . 0.986(17) ?
C10 H10C . 0.962(18) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.5559(17) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C19 . 1.5535(19) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Si1 C14 . . 113.27(5) ?
N3 Si1 C15 . . 114.84(6) ?
C14 Si1 C15 . . 105.61(6) ?
N3 Si1 C12 . . 102.80(5) ?
C14 Si1 C12 . . 112.94(6) ?
C15 Si1 C12 . . 107.44(6) ?
N3 Si2 C17 . . 114.41(6) ?
N3 Si2 C16 . . 112.60(6) ?
C17 Si2 C16 . . 106.98(6) ?
N3 Si2 C13 . . 103.15(5) ?
C17 Si2 C13 . . 110.77(6) ?
C16 Si2 C13 . . 108.85(6) ?
N4 Si3 C20 . . 113.16(6) ?
N4 Si3 C21 . . 113.99(6) ?
C20 Si3 C21 . . 105.95(7) ?
N4 Si3 C18 . . 102.73(5) ?
C20 Si3 C18 . . 111.14(6) ?
C21 Si3 C18 . . 109.97(7) ?
N4 Si4 C23 . . 115.04(6) ?
N4 Si4 C22 . . 112.14(6) ?
C23 Si4 C22 . . 106.73(6) ?
N4 Si4 C19 . . 102.88(6) ?
C23 Si4 C19 . . 111.20(7) ?
C22 Si4 C19 . . 108.76(7) ?
N4 Mg1 N3 . . 130.62(4) ?
N4 Mg1 C1 . . 115.06(4) ?
N3 Mg1 C1 . . 113.92(4) ?
N4 Mg1 H10A . . 116.6(4) ?
N3 Mg1 H10A . . 79.0(4) ?
C1 Mg1 H10A . . 78.4(4) ?
N4 Mg1 Si2 . . 133.87(3) ?
N3 Mg1 Si2 . . 26.44(3) ?
C1 Mg1 Si2 . . 100.38(3) ?
H10A Mg1 Si2 . . 98.0(4) ?
N4 Mg1 Si3 . . 25.87(3) ?
N3 Mg1 Si3 . . 145.02(3) ?
C1 Mg1 Si3 . . 98.21(3) ?
H10A Mg1 Si3 . . 95.1(4) ?
Si2 Mg1 Si3 . . 159.048(15) ?
C1 N1 C2 . . 111.65(10) ?
C1 N1 C6 . . 119.28(13) ?
C2 N1 C6 . . 129.02(13) ?
C1 N1 C6A . . 137.3(6) ?
C2 N1 C6A . . 108.5(7) ?
C1 N2 C4 . . 111.70(10) ?
C1 N2 C9 . . 124.48(10) ?
C4 N2 C9 . . 123.76(10) ?
Si2 N3 Si1 . . 109.54(5) ?
Si2 N3 Mg1 . . 122.56(5) ?
Si1 N3 Mg1 . . 126.75(6) ?
Si4 N4 Si3 . . 110.24(6) ?
Si4 N4 Mg1 . . 125.42(6) ?
Si3 N4 Mg1 . . 124.01(6) ?
N1 C1 N2 . . 104.05(10) ?
N1 C1 Mg1 . . 128.58(8) ?
N2 C1 Mg1 . . 127.25(9) ?
C4 C2 N1 . . 106.04(11) ?
C4 C2 C3 . . 128.68(12) ?
N1 C2 C3 . . 125.27(12) ?
C4 C2 C3A . . 128.68(12) ?
N1 C2 C3A . . 125.27(12) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C3A H3D . . 109.5 ?
C2 C3A H3E . . 109.5 ?
H3D C3A H3E . . 109.5 ?
C2 C3A H3F . . 109.5 ?
H3D C3A H3F . . 109.5 ?
H3E C3A H3F . . 109.5 ?
C2 C4 N2 . . 106.54(10) ?
C2 C4 C5 . . 130.03(12) ?
N2 C4 C5 . . 123.42(12) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C6 C8 . . 112.97(19) ?
N1 C6 C7 . . 110.92(17) ?
C8 C6 C7 . . 112.0(2) ?
N1 C6 H6 . . 106.8 ?
C8 C6 H6 . . 106.8 ?
C7 C6 H6 . . 106.8 ?
C7A C6A C8A . . 110.9(17) ?
C7A C6A N1 . . 109.9(10) ?
C8A C6A N1 . . 97.8(13) ?
C7A C6A H6A . . 112.4 ?
C8A C6A H6A . . 112.4 ?
N1 C6A H6A . . 112.4 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6A C7A H7D . . 109.5 ?
C6A C7A H7E . . 109.5 ?
H7D C7A H7E . . 109.5 ?
C6A C7A H7F . . 109.5 ?
H7D C7A H7F . . 109.5 ?
H7E C7A H7F . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6A C8A H8D . . 109.5 ?
C6A C8A H8E . . 109.5 ?
H8D C8A H8E . . 109.5 ?
C6A C8A H8F . . 109.5 ?
H8D C8A H8F . . 109.5 ?
H8E C8A H8F . . 109.5 ?
N2 C9 C10 . . 112.15(10) ?
N2 C9 C11 . . 109.72(11) ?
C10 C9 C11 . . 111.27(11) ?
N2 C9 H9 . . 107.8 ?
C10 C9 H9 . . 107.8 ?
C11 C9 H9 . . 107.8 ?
C9 C10 H10A . . 110.8(9) ?
C9 C10 H10B . . 111.6(10) ?
H10A C10 H10B . . 111.6(13) ?
C9 C10 H10C . . 109.6(11) ?
H10A C10 H10C . . 105.0(14) ?
H10B C10 H10C . . 108.1(14) ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 Si1 . . 104.86(8) ?
C13 C12 H12A . . 110.8 ?
Si1 C12 H12A . . 110.8 ?
C13 C12 H12B . . 110.8 ?
Si1 C12 H12B . . 110.8 ?
H12A C12 H12B . . 108.9 ?
C12 C13 Si2 . . 105.42(8) ?
C12 C13 H13A . . 110.7 ?
Si2 C13 H13A . . 110.7 ?
C12 C13 H13B . . 110.7 ?
Si2 C13 H13B . . 110.7 ?
H13A C13 H13B . . 108.8 ?
Si1 C14 H14A . . 109.5 ?
Si1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Si1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si1 C15 H15A . . 109.5 ?
Si1 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si1 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si2 C16 H16A . . 109.5 ?
Si2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
Si2 C17 H17A . . 109.5 ?
Si2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 Si3 . . 106.00(9) ?
C19 C18 H18A . . 110.5 ?
Si3 C18 H18A . . 110.5 ?
C19 C18 H18B . . 110.5 ?
Si3 C18 H18B . . 110.5 ?
H18A C18 H18B . . 108.7 ?
C18 C19 Si4 . . 105.49(8) ?
C18 C19 H19A . . 110.6 ?
Si4 C19 H19A . . 110.6 ?
C18 C19 H19B . . 110.6 ?
Si4 C19 H19B . . 110.6 ?
H19A C19 H19B . . 108.8 ?
Si3 C20 H20A . . 109.5 ?
Si3 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
Si3 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
Si3 C21 H21A . . 109.5 ?
Si3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
Si3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
Si4 C22 H22A . . 109.5 ?
Si4 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
Si4 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
Si4 C23 H23A . . 109.5 ?
Si4 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
Si4 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 Si2 N3 Si1 . . . . 128.44(6) ?
C16 Si2 N3 Si1 . . . . -109.13(7) ?
C13 Si2 N3 Si1 . . . . 8.05(7) ?
C17 Si2 N3 Mg1 . . . . -63.04(8) ?
C16 Si2 N3 Mg1 . . . . 59.39(8) ?
C13 Si2 N3 Mg1 . . . . 176.57(6) ?
C14 Si1 N3 Si2 . . . . 134.70(6) ?
C15 Si1 N3 Si2 . . . . -103.84(7) ?
C12 Si1 N3 Si2 . . . . 12.51(7) ?
C14 Si1 N3 Mg1 . . . . -33.21(9) ?
C15 Si1 N3 Mg1 . . . . 88.24(8) ?
C12 Si1 N3 Mg1 . . . . -155.41(7) ?
C23 Si4 N4 Si3 . . . . 133.36(7) ?
C22 Si4 N4 Si3 . . . . -104.43(7) ?
C19 Si4 N4 Si3 . . . . 12.27(8) ?
C23 Si4 N4 Mg1 . . . . -53.11(9) ?
C22 Si4 N4 Mg1 . . . . 69.10(8) ?
C19 Si4 N4 Mg1 . . . . -174.20(7) ?
C20 Si3 N4 Si4 . . . . 127.01(7) ?
C21 Si3 N4 Si4 . . . . -111.84(7) ?
C18 Si3 N4 Si4 . . . . 7.09(8) ?
C20 Si3 N4 Mg1 . . . . -46.63(9) ?
C21 Si3 N4 Mg1 . . . . 74.52(9) ?
C18 Si3 N4 Mg1 . . . . -166.55(7) ?
C2 N1 C1 N2 . . . . -1.22(13) ?
C6 N1 C1 N2 . . . . 176.39(13) ?
C6A N1 C1 N2 . . . . -160.1(8) ?
C2 N1 C1 Mg1 . . . . 175.12(8) ?
C6 N1 C1 Mg1 . . . . -7.28(18) ?
C6A N1 C1 Mg1 . . . . 16.3(8) ?
C4 N2 C1 N1 . . . . 1.08(13) ?
C9 N2 C1 N1 . . . . 178.32(10) ?
C4 N2 C1 Mg1 . . . . -175.32(8) ?
C9 N2 C1 Mg1 . . . . 1.91(16) ?
C1 N1 C2 C4 . . . . 0.92(14) ?
C6 N1 C2 C4 . . . . -176.39(15) ?
C6A N1 C2 C4 . . . . 165.9(5) ?
C1 N1 C2 C3 . . . . -179.93(12) ?
C6 N1 C2 C3 . . . . 2.8(2) ?
C1 N1 C2 C3A . . . . -179.93(12) ?
C6A N1 C2 C3A . . . . -14.9(5) ?
N1 C2 C4 N2 . . . . -0.21(13) ?
C3 C2 C4 N2 . . . . -179.33(12) ?
C3A C2 C4 N2 . . . . -179.33(12) ?
N1 C2 C4 C5 . . . . 178.58(13) ?
C3 C2 C4 C5 . . . . -0.5(2) ?
C3A C2 C4 C5 . . . . -0.5(2) ?
C1 N2 C4 C2 . . . . -0.55(14) ?
C9 N2 C4 C2 . . . . -177.81(11) ?
C1 N2 C4 C5 . . . . -179.44(12) ?
C9 N2 C4 C5 . . . . 3.30(18) ?
C1 N1 C6 C8 . . . . -128.4(2) ?
C2 N1 C6 C8 . . . . 48.7(3) ?
C1 N1 C6 C7 . . . . 104.8(2) ?
C2 N1 C6 C7 . . . . -78.0(2) ?
C1 N1 C6A C7A . . . . 18.0(18) ?
C2 N1 C6A C7A . . . . -141.3(12) ?
C1 N1 C6A C8A . . . . -97.7(11) ?
C2 N1 C6A C8A . . . . 103.1(13) ?
C1 N2 C9 C10 . . . . 34.16(16) ?
C4 N2 C9 C10 . . . . -148.93(11) ?
C1 N2 C9 C11 . . . . -90.04(14) ?
C4 N2 C9 C11 . . . . 86.87(13) ?
N3 Si1 C12 C13 . . . . -33.11(9) ?
C14 Si1 C12 C13 . . . . -155.53(8) ?
C15 Si1 C12 C13 . . . . 88.42(9) ?
Si1 C12 C13 Si2 . . . . 37.92(9) ?
N3 Si2 C13 C12 . . . . -30.55(9) ?
C17 Si2 C13 C12 . . . . -153.39(9) ?
C16 Si2 C13 C12 . . . . 89.24(9) ?
N4 Si3 C18 C19 . . . . -28.49(10) ?
C20 Si3 C18 C19 . . . . -149.79(9) ?
C21 Si3 C18 C19 . . . . 93.21(10) ?
Si3 C18 C19 Si4 . . . . 35.93(11) ?
N4 Si4 C19 C18 . . . . -31.57(11) ?
C23 Si4 C19 C18 . . . . -155.25(9) ?
C22 Si4 C19 C18 . . . . 87.50(10) ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1945079'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H78 Mg2 N6 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         732.00

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   11.699(2)
_cell_length_b                   12.225(2)
_cell_length_c                   18.044(3)
_cell_angle_alpha                103.803(6)
_cell_angle_beta                 102.534(6)
_cell_angle_gamma                99.630(6)
_cell_volume                     2380.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.4042
_cell_measurement_theta_max      25.9771
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808

_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            96663
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_full        29.67
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             13415
_reflns_number_gt                9100
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1148
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_number_reflns         13415
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+0.8434P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.59416(4) 0.68849(4) 0.91916(3) 0.02092(10) Uani d . . . 1 . .
Si Si2 0.40768(4) 0.53873(4) 0.77170(3) 0.02273(11) Uani d . . . 1 . .
Si Si3 0.98542(5) 0.76170(4) 0.60216(3) 0.02752(12) Uani d . . . 1 . .
Si Si4 0.95497(4) 0.97799(4) 0.70947(3) 0.02277(11) Uani d . . . 1 . .
Mg Mg1 0.61447(5) 0.71976(4) 0.75080(3) 0.01707(11) Uani d . . . 1 . .
H H1 0.7680(16) 0.8060(15) 0.7984(11) 0.024(5) Uiso d . . . 1 . .
H H2 0.6957(16) 0.6362(15) 0.6816(11) 0.026(5) Uiso d . . . 1 . .
Mg Mg2 0.84906(5) 0.73111(4) 0.73127(3) 0.01668(11) Uani d . . . 1 . .
N N1 0.48128(12) 0.80636(11) 0.60480(8) 0.0186(3) Uani d . . . 1 . .
N N2 0.50487(12) 0.93283(11) 0.71556(8) 0.0181(3) Uani d . . . 1 . .
N N3 0.52983(12) 0.64979(11) 0.82009(8) 0.0197(3) Uani d . . . 1 . .
N N4 1.02174(12) 0.67589(11) 0.87420(8) 0.0189(3) Uani d . . . 1 . .
N N5 0.92880(12) 0.51354(11) 0.78890(8) 0.0193(3) Uani d . . . 1 . .
N N6 0.94044(12) 0.83211(11) 0.67996(8) 0.0208(3) Uani d . . . 1 . .
C C1 0.52326(14) 0.82673(13) 0.68436(9) 0.0181(3) Uani d . . . 1 . .
C C2 0.43724(14) 0.89873(14) 0.58660(10) 0.0213(3) Uani d . . . 1 . .
C C3 0.37648(18) 0.90147(17) 0.50525(11) 0.0332(4) Uani d . . . 1 . .
H H3A 0.425126 0.877579 0.4691 0.05 Uiso calc U . R 1 . .
H H3B 0.367716 0.980242 0.506755 0.05 Uiso calc U . R 1 . .
H H3C 0.296819 0.848373 0.486615 0.05 Uiso calc U . R 1 . .
C C4 0.45188(14) 0.97861(14) 0.65647(10) 0.0211(3) Uani d . . . 1 . .
C C5 0.41956(17) 1.09376(15) 0.67040(12) 0.0297(4) Uani d . . . 1 . .
H H5A 0.375996 1.10245 0.711327 0.045 Uiso calc U . R 1 . .
H H5B 0.368394 1.098778 0.621107 0.045 Uiso calc U . R 1 . .
H H5C 0.4931 1.155469 0.687889 0.045 Uiso calc U . R 1 . .
C C6 0.49798(15) 0.70344(14) 0.54935(10) 0.0241(4) Uani d . . . 1 . .
H H6 0.524616 0.652146 0.582022 0.029 Uiso calc U . R 1 . .
C C7 0.38133(17) 0.63292(16) 0.48814(11) 0.0332(4) Uani d . . . 1 . .
H H7A 0.317549 0.620829 0.514702 0.05 Uiso calc U . R 1 . .
H H7B 0.393268 0.557797 0.461029 0.05 Uiso calc U . R 1 . .
H H7C 0.358174 0.674787 0.44935 0.05 Uiso calc U . R 1 . .
C C8 0.59992(18) 0.73687(17) 0.51332(12) 0.0349(4) Uani d . . . 1 . .
H H8A 0.576895 0.785277 0.479068 0.052 Uiso calc U . R 1 . .
H H8B 0.616091 0.666732 0.481955 0.052 Uiso calc U . R 1 . .
H H8C 0.672473 0.780133 0.555721 0.052 Uiso calc U . R 1 . .
C C9 0.53678(16) 0.98408(15) 0.80229(10) 0.0263(4) Uani d . . . 1 . .
H H9 0.578141 0.930221 0.825887 0.032 Uiso calc U . R 1 . .
C C10 0.6272(2) 1.0997(2) 0.83000(13) 0.0490(6) Uani d . . . 1 . .
H H10A 0.692597 1.093782 0.80441 0.074 Uiso calc U . R 1 . .
H H10B 0.660095 1.120943 0.887615 0.074 Uiso calc U . R 1 . .
H H10C 0.587238 1.1591 0.815897 0.074 Uiso calc U . R 1 . .
C C11 0.4269(2) 0.9874(2) 0.83270(13) 0.0534(6) Uani d . . . 1 . .
H H11A 0.385699 1.043253 0.814159 0.08 Uiso calc U . R 1 . .
H H11B 0.451175 1.010638 0.890745 0.08 Uiso calc U . R 1 . .
H H11C 0.372406 0.910366 0.812972 0.08 Uiso calc U . R 1 . .
C C12 0.67034(19) 0.84632(16) 0.96035(11) 0.0326(4) Uani d . . . 1 . .
H H12A 0.727331 0.866217 0.930413 0.049 Uiso calc U . R 1 . .
H H12B 0.713655 0.862476 1.016172 0.049 Uiso calc U . R 1 . .
H H12C 0.609799 0.892682 0.955977 0.049 Uiso calc U . R 1 . .
C C13 0.48459(18) 0.66635(19) 0.97949(12) 0.0375(5) Uani d . . . 1 . .
H H13A 0.42543 0.713227 0.970805 0.056 Uiso calc U . R 1 . .
H H13B 0.528061 0.689878 1.035781 0.056 Uiso calc U . R 1 . .
H H13C 0.443141 0.584411 0.963357 0.056 Uiso calc U . R 1 . .
C C14 0.71165(18) 0.60671(18) 0.94579(13) 0.0379(5) Uani d . . . 1 . .
H H14A 0.674566 0.523612 0.928818 0.057 Uiso calc U . R 1 . .
H H14B 0.74697 0.632092 1.00327 0.057 Uiso calc U . R 1 . .
H H14C 0.774783 0.621718 0.91917 0.057 Uiso calc U . R 1 . .
C C15 0.4183(2) 0.40010(18) 0.79769(17) 0.0530(6) Uani d . . . 1 . .
H H15A 0.491211 0.377424 0.78764 0.079 Uiso calc U . R 1 . .
H H15B 0.347488 0.339052 0.765158 0.079 Uiso calc U . R 1 . .
H H15C 0.421612 0.411535 0.853823 0.079 Uiso calc U . R 1 . .
C C16 0.26205(17) 0.5692(2) 0.78702(13) 0.0436(5) Uani d . . . 1 . .
H H16A 0.263309 0.579659 0.842777 0.065 Uiso calc U . R 1 . .
H H16B 0.195753 0.50402 0.753632 0.065 Uiso calc U . R 1 . .
H H16C 0.250653 0.639799 0.772681 0.065 Uiso calc U . R 1 . .
C C17 0.3866(2) 0.5065(2) 0.66237(12) 0.0516(7) Uani d . . . 1 . .
H H17A 0.371889 0.574522 0.645497 0.077 Uiso calc U . R 1 . .
H H17B 0.317706 0.440828 0.63489 0.077 Uiso calc U . R 1 . .
H H17C 0.459311 0.487177 0.649388 0.077 Uiso calc U . R 1 . .
C C18 0.94258(13) 0.62955(13) 0.80156(9) 0.0176(3) Uani d . . . 1 . .
C C19 0.99834(14) 0.48779(14) 0.85300(10) 0.0228(3) Uani d . . . 1 . .
C C20 1.01251(18) 0.36950(15) 0.85618(13) 0.0350(4) Uani d . . . 1 . .
H H20A 0.933279 0.315656 0.837412 0.052 Uiso calc U . R 1 . .
H H20B 1.050031 0.372052 0.910874 0.052 Uiso calc U . R 1 . .
H H20C 1.063506 0.343288 0.822327 0.052 Uiso calc U . R 1 . .
C C21 1.05701(14) 0.59053(14) 0.90705(10) 0.0209(3) Uani d . . . 1 . .
C C22 1.14567(17) 0.61129(16) 0.98508(11) 0.0302(4) Uani d . . . 1 . .
H H22A 1.226663 0.642086 0.98167 0.045 Uiso calc U . R 1 . .
H H22B 1.143387 0.538225 0.998806 0.045 Uiso calc U . R 1 . .
H H22C 1.125138 0.6672 1.025973 0.045 Uiso calc U . R 1 . .
C C23 0.84385(15) 0.43055(14) 0.71686(10) 0.0238(4) Uani d . . . 1 . .
H H23 0.811694 0.477573 0.682404 0.029 Uiso calc U . R 1 . .
C C24 0.90778(18) 0.35196(16) 0.66979(12) 0.0344(4) Uani d . . . 1 . .
H H24A 0.979699 0.399014 0.663621 0.052 Uiso calc U . R 1 . .
H H24B 0.853365 0.309785 0.617431 0.052 Uiso calc U . R 1 . .
H H24C 0.931332 0.296634 0.6981 0.052 Uiso calc U . R 1 . .
C C25 0.73634(17) 0.36670(17) 0.73665(13) 0.0374(5) Uani d . . . 1 . .
H H25A 0.763292 0.318035 0.769744 0.056 Uiso calc U . R 1 . .
H H25B 0.67743 0.317982 0.687557 0.056 Uiso calc U . R 1 . .
H H25C 0.699095 0.422985 0.765397 0.056 Uiso calc U . R 1 . .
C C26 1.06493(16) 0.80288(14) 0.90785(10) 0.0258(4) Uani d . . . 1 . .
H H26 1.017734 0.837717 0.87027 0.031 Uiso calc U . R 1 . .
C C27 1.0394(2) 0.84746(18) 0.98625(13) 0.0437(5) Uani d . . . 1 . .
H H27A 0.954732 0.816348 0.982078 0.066 Uiso calc U . R 1 . .
H H27B 1.056148 0.932204 1.001041 0.066 Uiso calc U . R 1 . .
H H27C 1.09083 0.822904 1.026768 0.066 Uiso calc U . R 1 . .
C C28 1.1948(2) 0.84165(18) 0.90956(17) 0.0562(7) Uani d . . . 1 . .
H H28A 1.245086 0.809152 0.945517 0.084 Uiso calc U . R 1 . .
H H28B 1.219236 0.926369 0.928153 0.084 Uiso calc U . R 1 . .
H H28C 1.204618 0.814674 0.856136 0.084 Uiso calc U . R 1 . .
C C29 1.15214(19) 0.7768(2) 0.62301(16) 0.0525(6) Uani d . . . 1 . .
H H29A 1.19179 0.857341 0.630503 0.079 Uiso calc U . R 1 . .
H H29B 1.170516 0.726287 0.578279 0.079 Uiso calc U . R 1 . .
H H29C 1.181332 0.754501 0.671155 0.079 Uiso calc U . R 1 . .
C C30 0.9178(2) 0.60329(17) 0.57516(14) 0.0489(6) Uani d . . . 1 . .
H H30A 0.951949 0.572233 0.618079 0.073 Uiso calc U . R 1 . .
H H30B 0.935411 0.563865 0.52635 0.073 Uiso calc U . R 1 . .
H H30C 0.830413 0.590602 0.566889 0.073 Uiso calc U . R 1 . .
C C31 0.9386(2) 0.8072(2) 0.50956(13) 0.0494(6) Uani d . . . 1 . .
H H31A 0.850851 0.795845 0.493925 0.074 Uiso calc U . R 1 . .
H H31B 0.96426 0.760318 0.466829 0.074 Uiso calc U . R 1 . .
H H31C 0.976299 0.889124 0.51975 0.074 Uiso calc U . R 1 . .
C C32 0.81514(18) 1.02032(17) 0.66379(14) 0.0415(5) Uani d . . . 1 . .
H H32A 0.804222 1.004051 0.606508 0.062 Uiso calc U . R 1 . .
H H32B 0.822823 1.10318 0.687024 0.062 Uiso calc U . R 1 . .
H H32C 0.745376 0.975825 0.674 0.062 Uiso calc U . R 1 . .
C C33 1.08387(19) 1.06504(18) 0.68670(14) 0.0432(5) Uani d . . . 1 . .
H H33A 1.159424 1.049029 0.712616 0.065 Uiso calc U . R 1 . .
H H33B 1.086546 1.147663 0.706309 0.065 Uiso calc U . R 1 . .
H H33C 1.073007 1.043925 0.629288 0.065 Uiso calc U . R 1 . .
C C34 0.9834(2) 1.03577(16) 0.81938(12) 0.0430(5) Uani d . . . 1 . .
H H34A 0.919204 0.994676 0.836519 0.064 Uiso calc U . R 1 . .
H H34B 0.984764 1.118614 0.833237 0.064 Uiso calc U . R 1 . .
H H34C 1.061038 1.02424 0.845885 0.064 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 N3 . 1.6969(15) ?
Si1 C12 . 1.8767(19) ?
Si1 C14 . 1.8768(19) ?
Si1 C13 . 1.8793(19) ?
Si2 N3 . 1.7004(14) ?
Si2 C16 . 1.867(2) ?
Si2 C17 . 1.869(2) ?
Si2 C15 . 1.879(2) ?
Si3 N6 . 1.6982(15) ?
Si3 C30 . 1.866(2) ?
Si3 C29 . 1.873(2) ?
Si3 C31 . 1.884(2) ?
Si4 N6 . 1.7027(14) ?
Si4 C34 . 1.873(2) ?
Si4 C33 . 1.875(2) ?
Si4 C32 . 1.877(2) ?
Mg1 N3 . 2.0098(14) ?
Mg1 C1 . 2.2239(17) ?
Mg1 Mg2 . 2.8269(9) ?
Mg1 H1 . 1.828(18) ?
Mg1 H2 . 1.933(18) ?
Mg2 N6 . 2.0144(14) ?
Mg2 C18 . 2.2250(16) ?
Mg2 H1 . 1.861(17) ?
Mg2 H2 . 1.865(18) ?
N1 C1 . 1.359(2) ?
N1 C2 . 1.395(2) ?
N1 C6 . 1.479(2) ?
N2 C1 . 1.358(2) ?
N2 C4 . 1.396(2) ?
N2 C9 . 1.477(2) ?
N4 C18 . 1.356(2) ?
N4 C21 . 1.394(2) ?
N4 C26 . 1.479(2) ?
N5 C18 . 1.357(2) ?
N5 C19 . 1.396(2) ?
N5 C23 . 1.476(2) ?
C2 C4 . 1.355(2) ?
C2 C3 . 1.497(2) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 C5 . 1.496(2) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C8 . 1.520(2) ?
C6 C7 . 1.524(2) ?
C6 H6 . 1.0 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C11 . 1.506(3) ?
C9 C10 . 1.516(3) ?
C9 H9 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C19 C21 . 1.355(2) ?
C19 C20 . 1.496(2) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.493(2) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C25 . 1.523(2) ?
C23 C24 . 1.527(2) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.502(3) ?
C26 C28 . 1.505(3) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Si1 C12 . . 112.62(8) ?
N3 Si1 C14 . . 112.09(9) ?
C12 Si1 C14 . . 106.49(10) ?
N3 Si1 C13 . . 114.08(8) ?
C12 Si1 C13 . . 104.09(9) ?
C14 Si1 C13 . . 106.83(10) ?
N3 Si2 C16 . . 114.58(9) ?
N3 Si2 C17 . . 109.86(8) ?
C16 Si2 C17 . . 104.66(11) ?
N3 Si2 C15 . . 114.11(9) ?
C16 Si2 C15 . . 105.99(11) ?
C17 Si2 C15 . . 106.96(12) ?
N6 Si3 C30 . . 109.47(8) ?
N6 Si3 C29 . . 114.02(10) ?
C30 Si3 C29 . . 105.96(11) ?
N6 Si3 C31 . . 114.32(9) ?
C30 Si3 C31 . . 106.28(12) ?
C29 Si3 C31 . . 106.19(11) ?
N6 Si4 C34 . . 112.25(8) ?
N6 Si4 C33 . . 114.73(9) ?
C34 Si4 C33 . . 104.05(11) ?
N6 Si4 C32 . . 111.73(8) ?
C34 Si4 C32 . . 106.36(11) ?
C33 Si4 C32 . . 107.07(10) ?
N3 Mg1 C1 . . 118.02(6) ?
N3 Mg1 Mg2 . . 131.91(5) ?
C1 Mg1 Mg2 . . 109.69(5) ?
N3 Mg1 Si2 . . 29.15(4) ?
C1 Mg1 Si2 . . 105.95(5) ?
Mg2 Mg1 Si2 . . 138.07(2) ?
N3 Mg1 Si1 . . 27.47(4) ?
C1 Mg1 Si1 . . 127.31(5) ?
Mg2 Mg1 Si1 . . 113.11(2) ?
Si2 Mg1 Si1 . . 56.412(16) ?
N3 Mg1 H1 . . 116.1(6) ?
C1 Mg1 H1 . . 105.3(6) ?
Mg2 Mg1 H1 . . 40.4(6) ?
Si2 Mg1 H1 . . 143.1(6) ?
Si1 Mg1 H1 . . 88.9(6) ?
N3 Mg1 H2 . . 123.4(5) ?
C1 Mg1 H2 . . 106.0(5) ?
Mg2 Mg1 H2 . . 41.0(5) ?
Si2 Mg1 H2 . . 107.9(5) ?
Si1 Mg1 H2 . . 126.4(5) ?
H1 Mg1 H2 . . 81.4(8) ?
N6 Mg2 C18 . . 120.33(6) ?
N6 Mg2 Mg1 . . 129.31(5) ?
C18 Mg2 Mg1 . . 109.60(5) ?
N6 Mg2 Si3 . . 28.95(4) ?
C18 Mg2 Si3 . . 107.41(5) ?
Mg1 Mg2 Si3 . . 138.36(2) ?
N6 Mg2 Si4 . . 27.49(4) ?
C18 Mg2 Si4 . . 128.62(5) ?
Mg1 Mg2 Si4 . . 110.22(2) ?
Si3 Mg2 Si4 . . 56.354(16) ?
N6 Mg2 H1 . . 115.3(5) ?
C18 Mg2 H1 . . 103.2(5) ?
Mg1 Mg2 H1 . . 39.5(6) ?
Si3 Mg2 H1 . . 142.8(5) ?
Si4 Mg2 H1 . . 88.0(5) ?
N6 Mg2 H2 . . 123.8(6) ?
C18 Mg2 H2 . . 104.3(6) ?
Mg1 Mg2 H2 . . 42.8(5) ?
Si3 Mg2 H2 . . 109.4(6) ?
Si4 Mg2 H2 . . 126.9(6) ?
H1 Mg2 H2 . . 82.3(8) ?
C1 N1 C2 . . 111.22(13) ?
C1 N1 C6 . . 120.57(13) ?
C2 N1 C6 . . 127.80(14) ?
C1 N2 C4 . . 111.50(13) ?
C1 N2 C9 . . 120.37(13) ?
C4 N2 C9 . . 128.10(13) ?
Si1 N3 Si2 . . 124.15(8) ?
Si1 N3 Mg1 . . 119.41(7) ?
Si2 N3 Mg1 . . 115.71(8) ?
C18 N4 C21 . . 111.73(13) ?
C18 N4 C26 . . 120.60(13) ?
C21 N4 C26 . . 127.60(14) ?
C18 N5 C19 . . 111.37(13) ?
C18 N5 C23 . . 121.37(13) ?
C19 N5 C23 . . 127.17(13) ?
Si3 N6 Si4 . . 124.27(8) ?
Si3 N6 Mg2 . . 116.00(7) ?
Si4 N6 Mg2 . . 119.40(8) ?
N2 C1 N1 . . 104.35(13) ?
N2 C1 Mg1 . . 126.58(11) ?
N1 C1 Mg1 . . 128.93(11) ?
C4 C2 N1 . . 106.67(14) ?
C4 C2 C3 . . 127.83(16) ?
N1 C2 C3 . . 125.30(15) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 N2 . . 106.26(14) ?
C2 C4 C5 . . 128.45(16) ?
N2 C4 C5 . . 125.29(15) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C6 C8 . . 110.72(14) ?
N1 C6 C7 . . 112.89(14) ?
C8 C6 C7 . . 113.64(15) ?
N1 C6 H6 . . 106.3 ?
C8 C6 H6 . . 106.3 ?
C7 C6 H6 . . 106.3 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C9 C11 . . 111.95(16) ?
N2 C9 C10 . . 112.63(15) ?
C11 C9 C10 . . 113.42(17) ?
N2 C9 H9 . . 106.0 ?
C11 C9 H9 . . 106.0 ?
C10 C9 H9 . . 106.0 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
Si1 C12 H12A . . 109.5 ?
Si1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
Si1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
Si1 C13 H13A . . 109.5 ?
Si1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
Si1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
Si1 C14 H14A . . 109.5 ?
Si1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Si1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si2 C15 H15A . . 109.5 ?
Si2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si2 C16 H16A . . 109.5 ?
Si2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
Si2 C17 H17A . . 109.5 ?
Si2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
N4 C18 N5 . . 104.17(13) ?
N4 C18 Mg2 . . 124.55(11) ?
N5 C18 Mg2 . . 130.99(12) ?
C21 C19 N5 . . 106.53(14) ?
C21 C19 C20 . . 127.70(16) ?
N5 C19 C20 . . 125.52(16) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 N4 . . 106.18(14) ?
C19 C21 C22 . . 128.03(15) ?
N4 C21 C22 . . 125.75(15) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N5 C23 C25 . . 110.88(15) ?
N5 C23 C24 . . 111.52(14) ?
C25 C23 C24 . . 114.53(15) ?
N5 C23 H23 . . 106.5 ?
C25 C23 H23 . . 106.5 ?
C24 C23 H23 . . 106.5 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N4 C26 C27 . . 112.96(15) ?
N4 C26 C28 . . 111.16(15) ?
C27 C26 C28 . . 113.29(17) ?
N4 C26 H26 . . 106.3 ?
C27 C26 H26 . . 106.3 ?
C28 C26 H26 . . 106.3 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
Si3 C29 H29A . . 109.5 ?
Si3 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
Si3 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Si3 C30 H30A . . 109.5 ?
Si3 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Si3 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
Si3 C31 H31A . . 109.5 ?
Si3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
Si3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
Si4 C32 H32A . . 109.5 ?
Si4 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
Si4 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
Si4 C33 H33A . . 109.5 ?
Si4 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
Si4 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
Si4 C34 H34A . . 109.5 ?
Si4 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
Si4 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C12 Si1 N3 Si2 . . . . -151.74(10) ?
C14 Si1 N3 Si2 . . . . 88.19(12) ?
C13 Si1 N3 Si2 . . . . -33.38(13) ?
C12 Si1 N3 Mg1 . . . . 38.46(11) ?
C14 Si1 N3 Mg1 . . . . -81.61(11) ?
C13 Si1 N3 Mg1 . . . . 156.82(9) ?
C16 Si2 N3 Si1 . . . . 74.39(13) ?
C17 Si2 N3 Si1 . . . . -168.15(12) ?
C15 Si2 N3 Si1 . . . . -48.06(14) ?
C16 Si2 N3 Mg1 . . . . -115.48(11) ?
C17 Si2 N3 Mg1 . . . . 1.99(13) ?
C15 Si2 N3 Mg1 . . . . 122.07(11) ?
C30 Si3 N6 Si4 . . . . -165.49(12) ?
C29 Si3 N6 Si4 . . . . 76.03(13) ?
C31 Si3 N6 Si4 . . . . -46.40(14) ?
C30 Si3 N6 Mg2 . . . . 7.88(13) ?
C29 Si3 N6 Mg2 . . . . -110.60(11) ?
C31 Si3 N6 Mg2 . . . . 126.97(10) ?
C34 Si4 N6 Si3 . . . . -146.72(12) ?
C33 Si4 N6 Si3 . . . . -28.22(14) ?
C32 Si4 N6 Si3 . . . . 93.88(12) ?
C34 Si4 N6 Mg2 . . . . 40.11(13) ?
C33 Si4 N6 Mg2 . . . . 158.62(10) ?
C32 Si4 N6 Mg2 . . . . -79.28(12) ?
C4 N2 C1 N1 . . . . 0.08(17) ?
C9 N2 C1 N1 . . . . 178.35(13) ?
C4 N2 C1 Mg1 . . . . 176.03(11) ?
C9 N2 C1 Mg1 . . . . -5.7(2) ?
C2 N1 C1 N2 . . . . 0.01(17) ?
C6 N1 C1 N2 . . . . 173.23(13) ?
C2 N1 C1 Mg1 . . . . -175.81(11) ?
C6 N1 C1 Mg1 . . . . -2.6(2) ?
C1 N1 C2 C4 . . . . -0.10(18) ?
C6 N1 C2 C4 . . . . -172.70(15) ?
C1 N1 C2 C3 . . . . -175.38(16) ?
C6 N1 C2 C3 . . . . 12.0(3) ?
N1 C2 C4 N2 . . . . 0.14(17) ?
C3 C2 C4 N2 . . . . 175.26(16) ?
N1 C2 C4 C5 . . . . 179.99(16) ?
C3 C2 C4 C5 . . . . -4.9(3) ?
C1 N2 C4 C2 . . . . -0.14(18) ?
C9 N2 C4 C2 . . . . -178.25(15) ?
C1 N2 C4 C5 . . . . 180.00(15) ?
C9 N2 C4 C5 . . . . 1.9(3) ?
C1 N1 C6 C8 . . . . -102.52(18) ?
C2 N1 C6 C8 . . . . 69.5(2) ?
C1 N1 C6 C7 . . . . 128.78(16) ?
C2 N1 C6 C7 . . . . -59.2(2) ?
C1 N2 C9 C11 . . . . -109.24(19) ?
C4 N2 C9 C11 . . . . 68.7(2) ?
C1 N2 C9 C10 . . . . 121.55(18) ?
C4 N2 C9 C10 . . . . -60.5(2) ?
C21 N4 C18 N5 . . . . -0.25(17) ?
C26 N4 C18 N5 . . . . 176.93(13) ?
C21 N4 C18 Mg2 . . . . 174.21(11) ?
C26 N4 C18 Mg2 . . . . -8.6(2) ?
C19 N5 C18 N4 . . . . 0.14(17) ?
C23 N5 C18 N4 . . . . 176.93(13) ?
C19 N5 C18 Mg2 . . . . -173.81(12) ?
C23 N5 C18 Mg2 . . . . 3.0(2) ?
C18 N5 C19 C21 . . . . 0.02(18) ?
C23 N5 C19 C21 . . . . -176.54(15) ?
C18 N5 C19 C20 . . . . -174.68(16) ?
C23 N5 C19 C20 . . . . 8.8(3) ?
N5 C19 C21 N4 . . . . -0.17(18) ?
C20 C19 C21 N4 . . . . 174.38(17) ?
N5 C19 C21 C22 . . . . -177.96(16) ?
C20 C19 C21 C22 . . . . -3.4(3) ?
C18 N4 C21 C19 . . . . 0.27(18) ?
C26 N4 C21 C19 . . . . -176.67(15) ?
C18 N4 C21 C22 . . . . 178.13(16) ?
C26 N4 C21 C22 . . . . 1.2(3) ?
C18 N5 C23 C25 . . . . -109.63(17) ?
C19 N5 C23 C25 . . . . 66.6(2) ?
C18 N5 C23 C24 . . . . 121.47(16) ?
C19 N5 C23 C24 . . . . -62.3(2) ?
C18 N4 C26 C27 . . . . 122.38(18) ?
C21 N4 C26 C27 . . . . -60.9(2) ?
C18 N4 C26 C28 . . . . -109.0(2) ?
C21 N4 C26 C28 . . . . 67.7(2) ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1945080'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H148 Mg4 N12 Si8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1455.94

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   12.0227(15)
_cell_length_b                   20.662(3)
_cell_length_c                   20.675(3)
_cell_angle_alpha                67.026(4)
_cell_angle_beta                 79.336(4)
_cell_angle_gamma                79.418(4)
_cell_volume                     4611.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.3274
_cell_measurement_theta_max      26.0593
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.448
_exptl_crystal_size_min          0.338
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600

_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            78270
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_full        26.12
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          'Refined as a 2-component twin.,Twin'

_reflns_number_total             18246
_reflns_number_gt                13188
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1508
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         18246
_refine_ls_number_parameters     910
_refine_ls_number_restraints     18
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+3.2649P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg1 1.10407(11) 0.26960(7) 0.24314(8) 0.0329(3) Uani d . . . 1.0 . .
H H1 0.967(3) 0.257(2) 0.310(2) 0.039 Uiso d U . . 1.0 . .
Mg Mg2 0.88165(11) 0.24392(7) 0.24392(7) 0.0300(3) Uani d . . . 1.0 . .
H H2 1.014(3) 0.256(2) 0.183(2) 0.036 Uiso d U . . 1.0 . .
Mg Mg3 0.59359(11) 0.74599(8) 0.26977(7) 0.0336(3) Uani d . . . 1.0 . .
H H3 0.460(3) 0.807(2) 0.254(2) 0.04 Uiso d U . . 1.0 . .
Mg Mg4 0.36974(11) 0.74571(8) 0.24662(7) 0.0357(3) Uani d . . . 1.0 . .
H H4 0.510(3) 0.686(2) 0.255(2) 0.043 Uiso d U . . 1.0 . .
Si Si1 1.23198(9) 0.39329(6) 0.25133(6) 0.0326(3) Uani d . . . 1.0 . .
Si Si2 1.14568(10) 0.42616(7) 0.12414(6) 0.0406(3) Uani d . . . 1.0 . .
Si Si3 0.88699(10) 0.08118(6) 0.25271(6) 0.0350(3) Uani d . . . 1.0 . .
Si Si4 0.70935(10) 0.12718(6) 0.33872(6) 0.0390(3) Uani d . . . 1.0 . .
Si Si5 0.71372(11) 0.75564(6) 0.39537(6) 0.0398(3) Uani d . . . 1.0 . .
Si Si6 0.63399(10) 0.62620(6) 0.42486(6) 0.0372(3) Uani d . . . 1.0 . .
Si Si7 0.19839(12) 0.84710(8) 0.13443(7) 0.0563(4) Uani d . . . 1.0 . .
Si Si8 0.37131(11) 0.76421(7) 0.08142(6) 0.0425(3) Uani d . . . 1.0 . .
N N1 1.2965(3) 0.1398(2) 0.24041(19) 0.0416(9) Uani d . . . 1.0 . .
N N2 1.2356(3) 0.12564(18) 0.34811(18) 0.0364(8) Uani d . . . 1.0 . .
N N3 1.1625(3) 0.36335(18) 0.20601(18) 0.0331(8) Uani d . . . 1.0 . .
N N4 0.7121(3) 0.38306(17) 0.24646(17) 0.0300(7) Uani d . . . 1.0 . .
N N5 0.7126(3) 0.37503(18) 0.14690(17) 0.0317(7) Uani d . . . 1.0 . .
N N6 0.8223(3) 0.15064(17) 0.27560(18) 0.0332(8) Uani d . . . 1.0 . .
N N7 0.7313(3) 0.85136(18) 0.12654(17) 0.0352(8) Uani d . . . 1.0 . .
N N8 0.7864(3) 0.74282(19) 0.14013(19) 0.0372(8) Uani d . . . 1.0 . .
N N9 0.6505(3) 0.70934(18) 0.36374(18) 0.0344(8) Uani d . . . 1.0 . .
N N10 0.1988(3) 0.64771(18) 0.37923(19) 0.0382(8) Uani d . . . 1.0 . .
N N11 0.2089(3) 0.74548(17) 0.38932(17) 0.0319(8) Uani d . . . 1.0 . .
N N12 0.3077(3) 0.7819(2) 0.15440(19) 0.0428(9) Uani d . . . 1.0 . .
C C1 1.2250(3) 0.1710(2) 0.2815(2) 0.0363(10) Uani d . . . 1.0 . .
C C2 1.3503(4) 0.0748(3) 0.2816(3) 0.0459(12) Uani d . . . 1.0 . .
C C3 1.4374(5) 0.0281(3) 0.2518(3) 0.0750(18) Uani d . . . 1.0 . .
H H3A 1.399783 0.007429 0.227608 0.112 Uiso calc U . R 1.0 . .
H H3B 1.474082 -0.009825 0.290396 0.112 Uiso calc U . R 1.0 . .
H H3C 1.495101 0.05637 0.218071 0.112 Uiso calc U . R 1.0 . .
C C4 1.3135(4) 0.0663(2) 0.3497(3) 0.0437(11) Uani d . . . 1.0 . .
C C5 1.3495(6) 0.0078(3) 0.4141(3) 0.0720(17) Uani d . . . 1.0 . .
H H5A 1.376098 0.027162 0.444052 0.108 Uiso calc U . R 1.0 . .
H H5B 1.411449 -0.024342 0.400559 0.108 Uiso calc U . R 1.0 . .
H H5C 1.284701 -0.018284 0.440356 0.108 Uiso calc U . R 1.0 . .
C C9 1.1666(4) 0.1401(3) 0.4093(3) 0.0537(12) Uani d . . . 1.0 . .
H H9 1.121372 0.187384 0.388053 0.064 Uiso calc U . R 1.0 . .
C C10 1.0804(4) 0.0907(3) 0.4461(3) 0.0646(15) Uani d . . . 1.0 . .
H H10A 1.026815 0.095995 0.413429 0.097 Uiso calc U . R 1.0 . .
H H10B 1.038855 0.101351 0.486931 0.097 Uiso calc U . R 1.0 . .
H H10C 1.118511 0.041938 0.462245 0.097 Uiso calc U . R 1.0 . .
C C11 1.2358(5) 0.1502(3) 0.4555(3) 0.0714(16) Uani d . . . 1.0 . .
H H11A 1.282629 0.105495 0.478533 0.107 Uiso calc U . R 1.0 . .
H H11B 1.185559 0.164962 0.491626 0.107 Uiso calc U . R 1.0 . .
H H11C 1.285479 0.186688 0.427119 0.107 Uiso calc U . R 1.0 . .
C C12 0.7569(3) 0.3411(2) 0.2086(2) 0.0297(9) Uani d . . . 1.0 . .
C C13 0.6420(3) 0.4421(2) 0.2087(2) 0.0322(9) Uani d . . . 1.0 . .
C C14 0.5734(4) 0.4968(3) 0.2359(3) 0.0504(12) Uani d . . . 1.0 . .
H H14A 0.513338 0.475178 0.273249 0.076 Uiso calc U . R 1.0 . .
H H14B 0.538796 0.535632 0.197063 0.076 Uiso calc U . R 1.0 . .
H H14C 0.62347 0.515362 0.255225 0.076 Uiso calc U . R 1.0 . .
C C15 0.6425(3) 0.4369(2) 0.1458(2) 0.0312(9) Uani d . . . 1.0 . .
C C16 0.5818(4) 0.4847(3) 0.0840(2) 0.0504(12) Uani d . . . 1.0 . .
H H16A 0.637411 0.500451 0.04168 0.076 Uiso calc U . R 1.0 . .
H H16B 0.540153 0.52601 0.09386 0.076 Uiso calc U . R 1.0 . .
H H16C 0.527912 0.459097 0.076046 0.076 Uiso calc U . R 1.0 . .
C C17 0.7450(4) 0.3673(2) 0.3172(2) 0.0407(10) Uani d . . . 1.0 . .
H H17 0.789744 0.319165 0.330786 0.049 Uiso calc U . R 1.0 . .
C C18 0.6458(4) 0.3620(3) 0.3733(2) 0.0590(14) Uani d . . . 1.0 . .
H H18A 0.609092 0.40967 0.369154 0.088 Uiso calc U . R 1.0 . .
H H18B 0.672181 0.337441 0.41995 0.088 Uiso calc U . R 1.0 . .
H H18C 0.590961 0.335447 0.367719 0.088 Uiso calc U . R 1.0 . .
C C19 0.8264(4) 0.4175(3) 0.3119(3) 0.0485(11) Uani d . . . 1.0 . .
H H19A 0.894339 0.41251 0.278938 0.073 Uiso calc U . R 1.0 . .
H H19B 0.848692 0.406096 0.358729 0.073 Uiso calc U . R 1.0 . .
H H19C 0.788775 0.466289 0.294594 0.073 Uiso calc U . R 1.0 . .
C C20 0.7303(4) 0.3498(2) 0.0874(2) 0.0469(11) Uani d . . D 1.0 . .
H H20A 0.671013 0.375131 0.054868 0.056 Uiso calc U P R 0.419(10) A 2
H H20 0.691198 0.388485 0.048795 0.056 Uiso calc U P R 0.581(10) A 1
C C23 1.3727(4) 0.3412(3) 0.2727(3) 0.0678(15) Uani d . . . 1.0 . .
H H23A 1.362499 0.291352 0.299928 0.102 Uiso calc U . R 1.0 . .
H H23B 1.406417 0.359588 0.300702 0.102 Uiso calc U . R 1.0 . .
H H23C 1.423318 0.345121 0.228679 0.102 Uiso calc U . R 1.0 . .
C C24 1.1478(4) 0.3953(3) 0.3357(3) 0.0547(14) Uani d . . . 1.0 . .
H H24A 1.078198 0.42868 0.325441 0.082 Uiso calc U . R 1.0 . .
H H24B 1.193408 0.410283 0.360775 0.082 Uiso calc U . R 1.0 . .
H H24C 1.127249 0.347834 0.365324 0.082 Uiso calc U . R 1.0 . .
C C25 1.2535(5) 0.4859(3) 0.1883(3) 0.0553(13) Uani d . . . 1.0 . .
H H25A 1.193385 0.520455 0.200583 0.066 Uiso calc U . R 1.0 . .
H H25B 1.328581 0.497178 0.191196 0.066 Uiso calc U . R 1.0 . .
C C26 1.2479(5) 0.4901(3) 0.1142(3) 0.0660(16) Uani d . . . 1.0 . .
H H26A 1.324281 0.476421 0.092294 0.079 Uiso calc U . R 1.0 . .
H H26B 1.219671 0.538878 0.084155 0.079 Uiso calc U . R 1.0 . .
C C27 0.9975(4) 0.4712(3) 0.1168(3) 0.0614(14) Uani d . . . 1.0 . .
H H27A 0.94538 0.436007 0.127264 0.092 Uiso calc U . R 1.0 . .
H H27B 0.992551 0.505979 0.068582 0.092 Uiso calc U . R 1.0 . .
H H27C 0.976191 0.495246 0.150581 0.092 Uiso calc U . R 1.0 . .
C C28 1.1837(5) 0.3908(3) 0.0513(3) 0.0718(16) Uani d . . . 1.0 . .
H H28A 1.264213 0.370812 0.049706 0.108 Uiso calc U . R 1.0 . .
H H28B 1.170795 0.429253 0.006028 0.108 Uiso calc U . R 1.0 . .
H H28C 1.136079 0.353777 0.060077 0.108 Uiso calc U . R 1.0 . .
C C29 0.9036(5) 0.1000(3) 0.1559(3) 0.0707(17) Uani d . . . 1.0 . .
H H29A 0.828172 0.108686 0.140378 0.106 Uiso calc U . R 1.0 . .
H H29B 0.947974 0.059222 0.146266 0.106 Uiso calc U . R 1.0 . .
H H29C 0.943343 0.14191 0.130176 0.106 Uiso calc U . R 1.0 . .
C C30 1.0326(4) 0.0502(3) 0.2784(3) 0.0715(17) Uani d . . . 1.0 . .
H H30A 1.077363 0.090287 0.259576 0.107 Uiso calc U . R 1.0 . .
H H30B 1.069309 0.014064 0.259001 0.107 Uiso calc U . R 1.0 . .
H H30C 1.028351 0.029943 0.330115 0.107 Uiso calc U . R 1.0 . .
C C31 0.7891(6) 0.0115(3) 0.3035(3) 0.0775(19) Uani d . . . 1.0 . .
H H31A 0.735529 0.011135 0.272627 0.093 Uiso calc U . R 1.0 . .
H H31B 0.834067 -0.035892 0.320234 0.093 Uiso calc U . R 1.0 . .
C C32 0.7238(5) 0.0284(2) 0.3658(3) 0.0576(13) Uani d . . . 1.0 . .
H H32A 0.76555 0.004769 0.407702 0.069 Uiso calc U . R 1.0 . .
H H32B 0.647653 0.011893 0.377916 0.069 Uiso calc U . R 1.0 . .
C C33 0.5681(4) 0.1684(3) 0.3076(3) 0.0779(17) Uani d . . . 1.0 . .
H H33A 0.564487 0.220046 0.290024 0.117 Uiso calc U . R 1.0 . .
H H33B 0.507531 0.152826 0.347089 0.117 Uiso calc U . R 1.0 . .
H H33C 0.558031 0.153863 0.26948 0.117 Uiso calc U . R 1.0 . .
C C34 0.7139(6) 0.1524(3) 0.4162(3) 0.0745(17) Uani d . . . 1.0 . .
H H34A 0.785406 0.130313 0.436345 0.112 Uiso calc U . R 1.0 . .
H H34B 0.649278 0.135928 0.452264 0.112 Uiso calc U . R 1.0 . .
H H34C 0.70947 0.203979 0.400343 0.112 Uiso calc U . R 1.0 . .
C C35 0.7150(3) 0.7837(2) 0.1722(2) 0.0330(9) Uani d . . . 1.0 . .
C C36 0.8113(3) 0.8518(2) 0.0683(2) 0.0378(10) Uani d . . . 1.0 . .
C C37 0.8516(5) 0.9169(3) 0.0100(3) 0.0619(15) Uani d . . . 1.0 . .
H H37A 0.786041 0.948283 -0.011812 0.093 Uiso calc U . R 1.0 . .
H H37B 0.904927 0.903237 -0.025778 0.093 Uiso calc U . R 1.0 . .
H H37C 0.890091 0.941773 0.029608 0.093 Uiso calc U . R 1.0 . .
C C38 0.8460(4) 0.7835(3) 0.0767(2) 0.0403(11) Uani d . . . 1.0 . .
C C39 0.9349(4) 0.7544(3) 0.0308(3) 0.0560(14) Uani d . . . 1.0 . .
H H39A 0.983858 0.714733 0.060554 0.084 Uiso calc U . R 1.0 . .
H H39B 0.981317 0.791583 -0.001003 0.084 Uiso calc U . R 1.0 . .
H H39C 0.897822 0.73786 0.002663 0.084 Uiso calc U . R 1.0 . .
C C40 0.6641(4) 0.9126(3) 0.1421(3) 0.0552(13) Uani d . . . 1.0 . .
H H40 0.618666 0.891277 0.189311 0.066 Uiso calc U . R 1.0 . .
C C41 0.7349(5) 0.9575(3) 0.1523(3) 0.0731(17) Uani d . . . 1.0 . .
H H41A 0.783788 0.928422 0.18899 0.11 Uiso calc U . R 1.0 . .
H H41B 0.68583 0.994012 0.167045 0.11 Uiso calc U . R 1.0 . .
H H41C 0.782491 0.980009 0.107797 0.11 Uiso calc U . R 1.0 . .
C C42 0.5770(5) 0.9510(3) 0.0918(3) 0.0656(14) Uani d . . . 1.0 . .
H H42A 0.615984 0.973478 0.04402 0.098 Uiso calc U . R 1.0 . .
H H42B 0.528607 0.987397 0.107083 0.098 Uiso calc U . R 1.0 . .
H H42C 0.529764 0.91728 0.091422 0.098 Uiso calc U . R 1.0 . .
C C43 0.7956(4) 0.6639(2) 0.1739(3) 0.0525(12) Uani d . . D 1.0 . .
H H43A 0.725143 0.652416 0.208331 0.063 Uiso calc U P R 0.35(3) B 2
H H43 0.7336 0.653972 0.214767 0.063 Uiso calc U P R 0.65(3) B 1
C C46 0.2452(3) 0.7098(2) 0.3449(2) 0.0363(10) Uani d . . . 1.0 . .
C C47 0.1343(3) 0.6454(2) 0.4434(2) 0.0354(9) Uani d . . . 1.0 . .
C C48 0.0708(4) 0.5839(3) 0.4922(3) 0.0562(13) Uani d . . . 1.0 . .
H H48A 0.023009 0.572723 0.465317 0.084 Uiso calc U . R 1.0 . .
H H48B 0.022537 0.59675 0.530186 0.084 Uiso calc U . R 1.0 . .
H H48C 0.125614 0.542512 0.512773 0.084 Uiso calc U . R 1.0 . .
C C49 0.1400(3) 0.7071(2) 0.4504(2) 0.0351(10) Uani d . . . 1.0 . .
C C50 0.0828(4) 0.7329(3) 0.5079(2) 0.0486(12) Uani d . . . 1.0 . .
H H50A 0.138482 0.751454 0.523158 0.073 Uiso calc U . R 1.0 . .
H H50B 0.051501 0.69372 0.548082 0.073 Uiso calc U . R 1.0 . .
H H50C 0.02098 0.770666 0.490067 0.073 Uiso calc U . R 1.0 . .
C C51 0.2055(4) 0.5908(3) 0.3514(3) 0.0540(13) Uani d . . D 1.0 . .
H H51 0.197739 0.546775 0.394614 0.065 Uiso calc U P R 0.659(5) C 1
H H51A 0.153327 0.554801 0.381696 0.065 Uiso calc U P R 0.341(5) C 2
C C54 0.2461(4) 0.8151(2) 0.3730(2) 0.0402(10) Uani d . . . 1.0 . .
H H54 0.283849 0.830418 0.322992 0.048 Uiso calc U . R 1.0 . .
C C55 0.3367(4) 0.8088(3) 0.4187(2) 0.0518(12) Uani d . . . 1.0 . .
H H55A 0.304795 0.791399 0.468712 0.078 Uiso calc U . R 1.0 . .
H H55B 0.361314 0.855392 0.405841 0.078 Uiso calc U . R 1.0 . .
H H55C 0.402294 0.77559 0.410767 0.078 Uiso calc U . R 1.0 . .
C C56 0.1480(5) 0.8720(3) 0.3756(3) 0.0644(15) Uani d . . . 1.0 . .
H H56A 0.087485 0.869546 0.351035 0.097 Uiso calc U . R 1.0 . .
H H56B 0.175008 0.918672 0.352285 0.097 Uiso calc U . R 1.0 . .
H H56C 0.118151 0.864735 0.425004 0.097 Uiso calc U . R 1.0 . .
C C57 0.6377(4) 0.8455(3) 0.3852(3) 0.0621(15) Uani d . . . 1.0 . .
H H57A 0.630617 0.87304 0.335004 0.093 Uiso calc U . R 1.0 . .
H H57B 0.680912 0.869626 0.40288 0.093 Uiso calc U . R 1.0 . .
H H57C 0.561555 0.841167 0.412216 0.093 Uiso calc U . R 1.0 . .
C C58 0.8636(4) 0.7687(3) 0.3565(4) 0.0784(18) Uani d . . . 1.0 . .
H H58A 0.910726 0.722533 0.367934 0.118 Uiso calc U . R 1.0 . .
H H58B 0.891988 0.797796 0.37614 0.118 Uiso calc U . R 1.0 . .
H H58C 0.867332 0.792512 0.305009 0.118 Uiso calc U . R 1.0 . .
C C59 0.7098(7) 0.6960(3) 0.4927(3) 0.094(2) Uani d . . . 1.0 . .
H H59A 0.776869 0.699661 0.512005 0.113 Uiso calc U . R 1.0 . .
H H59B 0.639847 0.710007 0.520302 0.113 Uiso calc U . R 1.0 . .
C C60 0.7114(7) 0.6211(3) 0.4971(3) 0.090(2) Uani d . . . 1.0 . .
H H60A 0.673376 0.592367 0.543717 0.108 Uiso calc U . R 1.0 . .
H H60B 0.790925 0.598839 0.491169 0.108 Uiso calc U . R 1.0 . .
C C61 0.6937(5) 0.5545(3) 0.3895(3) 0.0643(15) Uani d . . . 1.0 . .
H H61A 0.651774 0.559417 0.351068 0.096 Uiso calc U . R 1.0 . .
H H61B 0.68607 0.508172 0.427465 0.096 Uiso calc U . R 1.0 . .
H H61C 0.774457 0.558373 0.371316 0.096 Uiso calc U . R 1.0 . .
C C62 0.4819(4) 0.6111(3) 0.4583(3) 0.0631(14) Uani d . . . 1.0 . .
H H62A 0.445237 0.645439 0.480009 0.095 Uiso calc U . R 1.0 . .
H H62B 0.478781 0.562972 0.493585 0.095 Uiso calc U . R 1.0 . .
H H62C 0.441927 0.61699 0.418726 0.095 Uiso calc U . R 1.0 . .
C C63 0.2159(7) 0.9253(3) 0.1582(3) 0.101(3) Uani d . . . 1.0 . .
H H63A 0.227697 0.908051 0.208081 0.152 Uiso calc U . R 1.0 . .
H H63B 0.147025 0.959643 0.150252 0.152 Uiso calc U . R 1.0 . .
H H63C 0.281863 0.948012 0.128345 0.152 Uiso calc U . R 1.0 . .
C C64 0.0565(5) 0.8187(5) 0.1778(4) 0.116(3) Uani d . . . 1.0 . .
H H64A 0.043198 0.780194 0.164783 0.174 Uiso calc U . R 1.0 . .
H H64B -0.002869 0.858787 0.162273 0.174 Uiso calc U . R 1.0 . .
H H64C 0.054433 0.801988 0.229346 0.174 Uiso calc U . R 1.0 . .
C C65 0.2060(5) 0.8752(3) 0.0363(3) 0.0680(16) Uani d . . . 1.0 . .
H H65A 0.127952 0.887681 0.022581 0.082 Uiso calc U P R 0.659(5) C 1
H H65B 0.246563 0.917599 0.012462 0.082 Uiso calc U P R 0.659(5) C 1
H H65C 0.142486 0.85888 0.024674 0.082 Uiso calc U P R 0.341(5) C 2
H H65D 0.199221 0.927482 0.013913 0.082 Uiso calc U P R 0.341(5) C 2
C C6 1.3052(9) 0.1780(7) 0.1632(8) 0.053(3) Uani d . P . 0.711(10) D 1
H H6 1.239541 0.216591 0.155238 0.064 Uiso calc U P R 0.711(10) D 1
C C7 1.283(2) 0.1293(10) 0.1267(14) 0.078(4) Uani d . P . 0.711(10) D 1
H H7A 1.289333 0.15514 0.075356 0.117 Uiso calc U P R 0.711(10) D 1
H H7B 1.340273 0.087207 0.137424 0.117 Uiso calc U P R 0.711(10) D 1
H H7C 1.206881 0.114855 0.144296 0.117 Uiso calc U P R 0.711(10) D 1
C C8 1.4119(8) 0.2157(5) 0.1372(4) 0.072(2) Uani d . P . 0.711(10) D 1
H H8A 1.417046 0.240981 0.085789 0.108 Uiso calc U P R 0.711(10) D 1
H H8B 1.407797 0.249537 0.160336 0.108 Uiso calc U P R 0.711(10) D 1
H H8C 1.479508 0.180736 0.148741 0.108 Uiso calc U P R 0.711(10) D 1
C C21 0.8476(9) 0.3400(7) 0.0569(7) 0.0701(18) Uani d . P D 0.581(10) A 1
H H21A 0.850865 0.323313 0.018193 0.105 Uiso calc U P R 0.581(10) A 1
H H21B 0.879327 0.385144 0.038575 0.105 Uiso calc U P R 0.581(10) A 1
H H21C 0.892155 0.304891 0.093365 0.105 Uiso calc U P R 0.581(10) A 1
C C22 0.6593(10) 0.2876(5) 0.1123(5) 0.0701(18) Uani d . P D 0.581(10) A 1
H H22A 0.582133 0.301803 0.131622 0.105 Uiso calc U P R 0.581(10) A 1
H H22B 0.655289 0.274559 0.07214 0.105 Uiso calc U P R 0.581(10) A 1
H H22C 0.695293 0.246974 0.149077 0.105 Uiso calc U P R 0.581(10) A 1
C C44A 0.894(2) 0.6430(14) 0.2171(15) 0.0657(17) Uani d . P D 0.35(3) B 2
H H44A 0.96385 0.657506 0.185691 0.099 Uiso calc U P R 0.35(3) B 2
H H44B 0.903343 0.591465 0.24217 0.099 Uiso calc U P R 0.35(3) B 2
H H44C 0.87784 0.666292 0.251587 0.099 Uiso calc U P R 0.35(3) B 2
C C45A 0.806(3) 0.6206(12) 0.1279(12) 0.0657(17) Uani d . P D 0.35(3) B 2
H H45A 0.746002 0.639059 0.096929 0.099 Uiso calc U P R 0.35(3) B 2
H H45B 0.798813 0.571 0.158101 0.099 Uiso calc U P R 0.35(3) B 2
H H45C 0.880963 0.623586 0.098966 0.099 Uiso calc U P R 0.35(3) B 2
C C52 0.3100(7) 0.5750(5) 0.3121(5) 0.0661(16) Uani d . P D 0.659(5) C 1
H H52A 0.303339 0.536748 0.296786 0.099 Uiso calc U P R 0.659(5) C 1
H H52B 0.327196 0.61733 0.270478 0.099 Uiso calc U P R 0.659(5) C 1
H H52C 0.371537 0.560173 0.341964 0.099 Uiso calc U P R 0.659(5) C 1
C C53 0.0993(7) 0.6016(4) 0.3173(5) 0.0661(16) Uani d . P D 0.659(5) C 1
H H53A 0.032224 0.612095 0.348243 0.099 Uiso calc U P R 0.659(5) C 1
H H53B 0.104131 0.641273 0.271586 0.099 Uiso calc U P R 0.659(5) C 1
H H53C 0.092695 0.55848 0.309891 0.099 Uiso calc U P R 0.659(5) C 1
C C66 0.2660(8) 0.8178(4) 0.0140(4) 0.053(2) Uani d . P . 0.659(5) C 1
H H66A 0.307455 0.837149 -0.034202 0.064 Uiso calc U P R 0.659(5) C 1
H H66B 0.211434 0.787445 0.01371 0.064 Uiso calc U P R 0.659(5) C 1
C C67 0.5116(7) 0.8025(6) 0.0456(5) 0.067(3) Uani d . P . 0.659(5) C 1
H H67A 0.545991 0.791407 0.003753 0.1 Uiso calc U P R 0.659(5) C 1
H H67B 0.498033 0.85395 0.032654 0.1 Uiso calc U P R 0.659(5) C 1
H H67C 0.563363 0.781779 0.082034 0.1 Uiso calc U P R 0.659(5) C 1
C C68 0.3989(9) 0.6720(4) 0.0950(5) 0.058(2) Uani d . P . 0.659(5) C 1
H H68A 0.435363 0.66632 0.050744 0.087 Uiso calc U P R 0.659(5) C 1
H H68B 0.449484 0.64773 0.131761 0.087 Uiso calc U P R 0.659(5) C 1
H H68C 0.326807 0.651391 0.110016 0.087 Uiso calc U P R 0.659(5) C 1
C C6A 1.336(3) 0.1613(19) 0.161(2) 0.053(3) Uani d . P D 0.289(10) D 2
H H6A 1.415711 0.138938 0.15154 0.064 Uiso calc U P R 0.289(10) D 2
C C7A 1.257(6) 0.147(3) 0.124(4) 0.078(4) Uani d . P D 0.289(10) D 2
H H7AA 1.254797 0.095935 0.141106 0.117 Uiso calc U P R 0.289(10) D 2
H H7AB 1.180516 0.170473 0.134266 0.117 Uiso calc U P R 0.289(10) D 2
H H7AC 1.281548 0.165462 0.073365 0.117 Uiso calc U P R 0.289(10) D 2
C C8A 1.327(2) 0.2380(13) 0.1298(10) 0.072(2) Uani d . P D 0.289(10) D 2
H H8AA 1.378115 0.254804 0.150396 0.108 Uiso calc U P R 0.289(10) D 2
H H8AB 1.349623 0.253062 0.078527 0.108 Uiso calc U P R 0.289(10) D 2
H H8AC 1.24859 0.258074 0.139428 0.108 Uiso calc U P R 0.289(10) D 2
C C21A 0.8511(12) 0.3695(9) 0.0485(9) 0.0701(18) Uani d . P D 0.419(10) A 2
H H21D 0.869674 0.35438 0.007872 0.105 Uiso calc U P R 0.419(10) A 2
H H21E 0.851175 0.420844 0.031886 0.105 Uiso calc U P R 0.419(10) A 2
H H21F 0.908177 0.345511 0.08125 0.105 Uiso calc U P R 0.419(10) A 2
C C22A 0.7365(15) 0.2710(6) 0.1077(7) 0.0701(18) Uani d . P D 0.419(10) A 2
H H22D 0.748276 0.259877 0.064829 0.105 Uiso calc U P R 0.419(10) A 2
H H22E 0.800148 0.247028 0.135389 0.105 Uiso calc U P R 0.419(10) A 2
H H22F 0.665028 0.254887 0.136177 0.105 Uiso calc U P R 0.419(10) A 2
C C44 0.9015(11) 0.6321(7) 0.2054(8) 0.0657(17) Uani d . P D 0.65(3) B 1
H H44D 0.91233 0.656052 0.235928 0.099 Uiso calc U P R 0.65(3) B 1
H H44E 0.965976 0.637075 0.16771 0.099 Uiso calc U P R 0.65(3) B 1
H H44F 0.897208 0.581691 0.233552 0.099 Uiso calc U P R 0.65(3) B 1
C C45 0.7611(14) 0.6364(7) 0.1225(6) 0.0657(17) Uani d . P D 0.65(3) B 1
H H45D 0.684827 0.659135 0.110314 0.099 Uiso calc U P R 0.65(3) B 1
H H45E 0.760489 0.584963 0.144924 0.099 Uiso calc U P R 0.65(3) B 1
H H45F 0.815957 0.647368 0.07938 0.099 Uiso calc U P R 0.65(3) B 1
C C52A 0.3301(11) 0.5575(10) 0.3488(11) 0.0661(16) Uani d . P D 0.341(5) C 2
H H52D 0.338729 0.519319 0.330577 0.099 Uiso calc U P R 0.341(5) C 2
H H52E 0.378652 0.593644 0.317533 0.099 Uiso calc U P R 0.341(5) C 2
H H52F 0.352748 0.538116 0.39653 0.099 Uiso calc U P R 0.341(5) C 2
C C53A 0.1750(14) 0.6261(8) 0.2771(7) 0.0661(16) Uani d . P D 0.341(5) C 2
H H53D 0.178351 0.590125 0.256631 0.099 Uiso calc U P R 0.341(5) C 2
H H53E 0.097678 0.651349 0.277928 0.099 Uiso calc U P R 0.341(5) C 2
H H53F 0.229126 0.659703 0.248385 0.099 Uiso calc U P R 0.341(5) C 2
C C66A 0.3282(16) 0.8405(8) 0.0064(8) 0.053(2) Uani d . P . 0.341(5) C 2
H H66C 0.385004 0.874628 -0.010832 0.064 Uiso calc U P R 0.341(5) C 2
H H66D 0.319274 0.826429 -0.032716 0.064 Uiso calc U P R 0.341(5) C 2
C C67A 0.5359(12) 0.7390(9) 0.0787(7) 0.057(4) Uani d . P . 0.341(5) C 2
H H67D 0.566813 0.729551 0.035529 0.085 Uiso calc U P R 0.341(5) C 2
H H67E 0.570551 0.778203 0.079073 0.085 Uiso calc U P R 0.341(5) C 2
H H67F 0.55304 0.696503 0.12023 0.085 Uiso calc U P R 0.341(5) C 2
C C68A 0.3336(17) 0.6750(8) 0.0799(9) 0.057(5) Uani d . P . 0.341(5) C 2
H H68D 0.372729 0.668001 0.036708 0.086 Uiso calc U P R 0.341(5) C 2
H H68E 0.358406 0.634939 0.121416 0.086 Uiso calc U P R 0.341(5) C 2
H H68F 0.250993 0.678142 0.080846 0.086 Uiso calc U P R 0.341(5) C 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 N3 . 1.994(4) ?
Mg1 C1 . 2.230(4) ?
Mg1 Mg2 . 2.8163(19) ?
Mg1 H1 . 1.93(4) ?
Mg1 H2 . 1.93(4) ?
Mg2 N6 . 2.000(4) ?
Mg2 C12 . 2.228(4) ?
Mg2 Si4 . 3.2546(18) ?
Mg2 H1 . 1.97(4) ?
Mg2 H2 . 1.82(4) ?
Mg3 N9 . 1.992(4) ?
Mg3 C35 . 2.216(4) ?
Mg3 Mg4 . 2.8207(19) ?
Mg3 Si6 . 3.2531(18) ?
Mg3 H3 . 1.84(4) ?
Mg3 H4 . 1.86(4) ?
Mg4 N12 . 1.990(4) ?
Mg4 C46 . 2.241(4) ?
Mg4 Si7 . 3.2254(19) ?
Mg4 H3 . 1.87(4) ?
Mg4 H4 . 1.89(4) ?
Si1 N3 . 1.700(3) ?
Si1 C23 . 1.858(5) ?
Si1 C24 . 1.859(5) ?
Si1 C25 . 1.881(5) ?
Si2 N3 . 1.705(4) ?
Si2 C27 . 1.856(5) ?
Si2 C28 . 1.868(5) ?
Si2 C26 . 1.895(5) ?
Si3 N6 . 1.695(3) ?
Si3 C30 . 1.850(5) ?
Si3 C29 . 1.863(5) ?
Si3 C31 . 1.884(6) ?
Si4 N6 . 1.696(3) ?
Si4 C33 . 1.862(5) ?
Si4 C32 . 1.878(5) ?
Si4 C34 . 1.880(5) ?
Si5 N9 . 1.691(3) ?
Si5 C58 . 1.854(6) ?
Si5 C57 . 1.863(5) ?
Si5 C59 . 1.903(6) ?
Si6 N9 . 1.710(4) ?
Si6 C60 . 1.861(5) ?
Si6 C62 . 1.869(5) ?
Si6 C61 . 1.873(4) ?
Si7 N12 . 1.682(4) ?
Si7 C64 . 1.857(7) ?
Si7 C65 . 1.868(5) ?
Si7 C63 . 1.917(7) ?
Si8 N12 . 1.701(3) ?
Si8 C68 . 1.790(8) ?
Si8 C66A . 1.802(15) ?
Si8 C67 . 1.894(8) ?
Si8 C66 . 1.925(8) ?
Si8 C67A . 1.947(14) ?
Si8 C68A . 1.990(14) ?
N1 C1 . 1.352(5) ?
N1 C2 . 1.392(6) ?
N1 C6 . 1.472(16) ?
N1 C6A . 1.53(4) ?
N2 C1 . 1.343(6) ?
N2 C4 . 1.392(5) ?
N2 C9 . 1.482(5) ?
N4 C12 . 1.364(5) ?
N4 C13 . 1.389(5) ?
N4 C17 . 1.481(5) ?
N5 C12 . 1.348(5) ?
N5 C15 . 1.389(5) ?
N5 C20 . 1.482(5) ?
N7 C35 . 1.373(5) ?
N7 C36 . 1.392(5) ?
N7 C40 . 1.484(5) ?
N8 C35 . 1.360(5) ?
N8 C38 . 1.398(6) ?
N8 C43 . 1.493(6) ?
N10 C46 . 1.366(6) ?
N10 C47 . 1.395(5) ?
N10 C51 . 1.484(5) ?
N11 C46 . 1.357(5) ?
N11 C49 . 1.408(5) ?
N11 C54 . 1.478(5) ?
C2 C4 . 1.347(7) ?
C2 C3 . 1.504(6) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 C5 . 1.479(7) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C9 C11 . 1.470(7) ?
C9 C10 . 1.479(7) ?
C9 H9 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C13 C15 . 1.347(6) ?
C13 C14 . 1.502(5) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.495(6) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.488(6) ?
C17 C19 . 1.513(6) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.447(10) ?
C20 C22A . 1.504(11) ?
C20 C22 . 1.538(9) ?
C20 C21A . 1.566(12) ?
C20 H20A . 1.0 ?
C20 H20 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.513(7) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.508(7) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C36 C38 . 1.348(6) ?
C36 C37 . 1.502(6) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.496(5) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 C41 . 1.462(7) ?
C40 C42 . 1.504(7) ?
C40 H40 . 1.0 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.464(11) ?
C43 C44A . 1.510(17) ?
C43 C45A . 1.517(11) ?
C43 C45 . 1.532(8) ?
C43 H43A . 1.0 ?
C43 H43 . 1.0 ?
C47 C49 . 1.353(6) ?
C47 C48 . 1.512(6) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C50 . 1.492(6) ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.422(8) ?
C51 C53A . 1.503(12) ?
C51 C53 . 1.510(8) ?
C51 C52A . 1.530(12) ?
C51 H51 . 1.0 ?
C51 H51A . 1.0 ?
C54 C56 . 1.514(6) ?
C54 C55 . 1.526(6) ?
C54 H54 . 1.0 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 C60 . 1.511(8) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
C64 H64A . 0.98 ?
C64 H64B . 0.98 ?
C64 H64C . 0.98 ?
C65 C66 . 1.458(9) ?
C65 C66A . 1.636(18) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C65 H65C . 0.99 ?
C65 H65D . 0.99 ?
C6 C8 . 1.525(16) ?
C6 C7 . 1.554(17) ?
C6 H6 . 1.0 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C44A H44A . 0.98 ?
C44A H44B . 0.98 ?
C44A H44C . 0.98 ?
C45A H45A . 0.98 ?
C45A H45B . 0.98 ?
C45A H45C . 0.98 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
C67 H67A . 0.98 ?
C67 H67B . 0.98 ?
C67 H67C . 0.98 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C6A C8A . 1.45(4) ?
C6A C7A . 1.46(4) ?
C6A H6A . 1.0 ?
C7A H7AA . 0.98 ?
C7A H7AB . 0.98 ?
C7A H7AC . 0.98 ?
C8A H8AA . 0.98 ?
C8A H8AB . 0.98 ?
C8A H8AC . 0.98 ?
C21A H21D . 0.98 ?
C21A H21E . 0.98 ?
C21A H21F . 0.98 ?
C22A H22D . 0.98 ?
C22A H22E . 0.98 ?
C22A H22F . 0.98 ?
C44 H44D . 0.98 ?
C44 H44E . 0.98 ?
C44 H44F . 0.98 ?
C45 H45D . 0.98 ?
C45 H45E . 0.98 ?
C45 H45F . 0.98 ?
C52A H52D . 0.98 ?
C52A H52E . 0.98 ?
C52A H52F . 0.98 ?
C53A H53D . 0.98 ?
C53A H53E . 0.98 ?
C53A H53F . 0.98 ?
C66A H66C . 0.99 ?
C66A H66D . 0.99 ?
C67A H67D . 0.98 ?
C67A H67E . 0.98 ?
C67A H67F . 0.98 ?
C68A H68D . 0.98 ?
C68A H68E . 0.98 ?
C68A H68F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Mg1 C1 . . 119.27(16) ?
N3 Mg1 Mg2 . . 127.09(11) ?
C1 Mg1 Mg2 . . 113.45(12) ?
N3 Mg1 H1 . . 118.1(12) ?
C1 Mg1 H1 . . 107.1(12) ?
Mg2 Mg1 H1 . . 44.4(12) ?
N3 Mg1 H2 . . 115.3(12) ?
C1 Mg1 H2 . . 107.0(12) ?
Mg2 Mg1 H2 . . 40.0(11) ?
H1 Mg1 H2 . . 84.4(17) ?
N6 Mg2 C12 . . 117.13(15) ?
N6 Mg2 Mg1 . . 128.20(11) ?
C12 Mg2 Mg1 . . 114.62(11) ?
N6 Mg2 Si4 . . 25.82(10) ?
C12 Mg2 Si4 . . 100.38(11) ?
Mg1 Mg2 Si4 . . 138.27(6) ?
N6 Mg2 H1 . . 116.6(12) ?
C12 Mg2 H1 . . 106.1(11) ?
Mg1 Mg2 H1 . . 43.2(11) ?
Si4 Mg2 H1 . . 107.0(12) ?
N6 Mg2 H2 . . 117.1(12) ?
C12 Mg2 H2 . . 109.6(12) ?
Mg1 Mg2 H2 . . 42.7(12) ?
Si4 Mg2 H2 . . 142.6(12) ?
H1 Mg2 H2 . . 85.9(16) ?
N9 Mg3 C35 . . 119.29(15) ?
N9 Mg3 Mg4 . . 125.77(12) ?
C35 Mg3 Mg4 . . 114.77(12) ?
N9 Mg3 Si6 . . 26.24(10) ?
C35 Mg3 Si6 . . 130.43(12) ?
Mg4 Mg3 Si6 . . 107.70(6) ?
N9 Mg3 H3 . . 120.6(12) ?
C35 Mg3 H3 . . 106.9(12) ?
Mg4 Mg3 H3 . . 40.9(12) ?
Si6 Mg3 H3 . . 122.0(12) ?
N9 Mg3 H4 . . 115.7(13) ?
C35 Mg3 H4 . . 105.4(12) ?
Mg4 Mg3 H4 . . 41.7(12) ?
Si6 Mg3 H4 . . 89.6(13) ?
H3 Mg3 H4 . . 82.3(17) ?
N12 Mg4 C46 . . 116.95(16) ?
N12 Mg4 Mg3 . . 127.64(13) ?
C46 Mg4 Mg3 . . 115.13(12) ?
N12 Mg4 Si7 . . 26.05(10) ?
C46 Mg4 Si7 . . 100.16(12) ?
Mg3 Mg4 Si7 . . 136.15(7) ?
N12 Mg4 H3 . . 113.5(12) ?
C46 Mg4 H3 . . 109.7(12) ?
Mg3 Mg4 H3 . . 40.2(12) ?
Si7 Mg4 H3 . . 104.9(12) ?
N12 Mg4 H4 . . 117.8(12) ?
C46 Mg4 H4 . . 112.3(12) ?
Mg3 Mg4 H4 . . 41.0(12) ?
Si7 Mg4 H4 . . 143.0(12) ?
H3 Mg4 H4 . . 81.0(18) ?
N3 Si1 C23 . . 113.5(2) ?
N3 Si1 C24 . . 113.00(19) ?
C23 Si1 C24 . . 107.5(3) ?
N3 Si1 C25 . . 103.21(19) ?
C23 Si1 C25 . . 109.5(3) ?
C24 Si1 C25 . . 110.1(2) ?
N3 Si2 C27 . . 113.0(2) ?
N3 Si2 C28 . . 113.6(2) ?
C27 Si2 C28 . . 106.2(3) ?
N3 Si2 C26 . . 102.6(2) ?
C27 Si2 C26 . . 111.2(3) ?
C28 Si2 C26 . . 110.3(3) ?
N6 Si3 C30 . . 112.9(2) ?
N6 Si3 C29 . . 114.1(2) ?
C30 Si3 C29 . . 105.3(3) ?
N6 Si3 C31 . . 102.5(2) ?
C30 Si3 C31 . . 110.9(3) ?
C29 Si3 C31 . . 111.3(3) ?
N6 Si4 C33 . . 114.3(2) ?
N6 Si4 C32 . . 103.33(19) ?
C33 Si4 C32 . . 110.6(3) ?
N6 Si4 C34 . . 112.1(2) ?
C33 Si4 C34 . . 105.6(3) ?
C32 Si4 C34 . . 111.0(3) ?
N9 Si5 C58 . . 115.1(2) ?
N9 Si5 C57 . . 114.3(2) ?
C58 Si5 C57 . . 105.9(3) ?
N9 Si5 C59 . . 101.4(2) ?
C58 Si5 C59 . . 109.3(3) ?
C57 Si5 C59 . . 110.8(3) ?
N9 Si6 C60 . . 102.8(2) ?
N9 Si6 C62 . . 113.8(2) ?
C60 Si6 C62 . . 111.1(3) ?
N9 Si6 C61 . . 113.2(2) ?
C60 Si6 C61 . . 111.9(3) ?
C62 Si6 C61 . . 104.4(2) ?
N12 Si7 C64 . . 114.1(3) ?
N12 Si7 C65 . . 103.0(2) ?
C64 Si7 C65 . . 110.0(3) ?
N12 Si7 C63 . . 112.3(2) ?
C64 Si7 C63 . . 107.4(4) ?
C65 Si7 C63 . . 110.1(3) ?
N12 Si8 C68 . . 114.5(3) ?
N12 Si8 C66A . . 105.9(5) ?
N12 Si8 C67 . . 111.5(3) ?
C68 Si8 C67 . . 107.5(4) ?
N12 Si8 C66 . . 101.9(3) ?
C68 Si8 C66 . . 114.1(4) ?
C67 Si8 C66 . . 107.3(4) ?
N12 Si8 C67A . . 113.8(4) ?
C66A Si8 C67A . . 113.9(8) ?
N12 Si8 C68A . . 113.6(5) ?
C66A Si8 C68A . . 112.1(7) ?
C67A Si8 C68A . . 97.7(7) ?
C1 N1 C2 . . 110.9(4) ?
C1 N1 C6 . . 117.5(5) ?
C2 N1 C6 . . 131.6(5) ?
C1 N1 C6A . . 135.0(12) ?
C2 N1 C6A . . 113.9(12) ?
C1 N2 C4 . . 111.7(3) ?
C1 N2 C9 . . 120.9(4) ?
C4 N2 C9 . . 127.3(4) ?
Si1 N3 Si2 . . 110.33(19) ?
Si1 N3 Mg1 . . 125.5(2) ?
Si2 N3 Mg1 . . 124.12(18) ?
C12 N4 C13 . . 112.0(3) ?
C12 N4 C17 . . 121.4(3) ?
C13 N4 C17 . . 126.4(3) ?
C12 N5 C15 . . 112.0(3) ?
C12 N5 C20 . . 125.5(3) ?
C15 N5 C20 . . 122.4(3) ?
Si3 N6 Si4 . . 110.87(19) ?
Si3 N6 Mg2 . . 125.34(19) ?
Si4 N6 Mg2 . . 123.26(18) ?
C35 N7 C36 . . 111.9(3) ?
C35 N7 C40 . . 119.6(4) ?
C36 N7 C40 . . 128.5(4) ?
C35 N8 C38 . . 112.1(4) ?
C35 N8 C43 . . 120.3(4) ?
C38 N8 C43 . . 127.6(3) ?
Si5 N9 Si6 . . 111.41(19) ?
Si5 N9 Mg3 . . 125.8(2) ?
Si6 N9 Mg3 . . 122.76(19) ?
C46 N10 C47 . . 111.8(3) ?
C46 N10 C51 . . 125.9(4) ?
C47 N10 C51 . . 122.1(4) ?
C46 N11 C49 . . 112.3(4) ?
C46 N11 C54 . . 120.7(3) ?
C49 N11 C54 . . 127.0(3) ?
Si7 N12 Si8 . . 110.9(2) ?
Si7 N12 Mg4 . . 122.66(19) ?
Si8 N12 Mg4 . . 125.4(2) ?
N2 C1 N1 . . 104.6(3) ?
N2 C1 Mg1 . . 129.2(3) ?
N1 C1 Mg1 . . 125.9(3) ?
C4 C2 N1 . . 106.7(4) ?
C4 C2 C3 . . 129.3(5) ?
N1 C2 C3 . . 123.9(5) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 N2 . . 106.0(4) ?
C2 C4 C5 . . 128.0(4) ?
N2 C4 C5 . . 125.9(4) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C11 C9 C10 . . 115.3(5) ?
C11 C9 N2 . . 113.1(4) ?
C10 C9 N2 . . 112.5(4) ?
C11 C9 H9 . . 104.9 ?
C10 C9 H9 . . 104.9 ?
N2 C9 H9 . . 104.9 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N5 C12 N4 . . 103.3(3) ?
N5 C12 Mg2 . . 131.2(3) ?
N4 C12 Mg2 . . 125.4(3) ?
C15 C13 N4 . . 105.9(3) ?
C15 C13 C14 . . 127.9(4) ?
N4 C13 C14 . . 126.1(4) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 N5 . . 106.8(3) ?
C13 C15 C16 . . 129.9(4) ?
N5 C15 C16 . . 123.3(4) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N4 C17 C18 . . 113.4(4) ?
N4 C17 C19 . . 110.1(4) ?
C18 C17 C19 . . 114.8(4) ?
N4 C17 H17 . . 105.9 ?
C18 C17 H17 . . 105.9 ?
C19 C17 H17 . . 105.9 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 N5 . . 115.3(6) ?
N5 C20 C22A . . 115.9(6) ?
C21 C20 C22 . . 118.5(6) ?
N5 C20 C22 . . 105.6(4) ?
N5 C20 C21A . . 104.2(6) ?
C22A C20 C21A . . 105.8(9) ?
N5 C20 H20A . . 110.2 ?
C22A C20 H20A . . 110.2 ?
C21A C20 H20A . . 110.2 ?
C21 C20 H20 . . 105.4 ?
N5 C20 H20 . . 105.4 ?
C22 C20 H20 . . 105.4 ?
Si1 C23 H23A . . 109.5 ?
Si1 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
Si1 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
Si1 C24 H24A . . 109.5 ?
Si1 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
Si1 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 Si1 . . 108.0(3) ?
C26 C25 H25A . . 110.1 ?
Si1 C25 H25A . . 110.1 ?
C26 C25 H25B . . 110.1 ?
Si1 C25 H25B . . 110.1 ?
H25A C25 H25B . . 108.4 ?
C25 C26 Si2 . . 106.1(3) ?
C25 C26 H26A . . 110.5 ?
Si2 C26 H26A . . 110.5 ?
C25 C26 H26B . . 110.5 ?
Si2 C26 H26B . . 110.5 ?
H26A C26 H26B . . 108.7 ?
Si2 C27 H27A . . 109.5 ?
Si2 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
Si2 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
Si2 C28 H28A . . 109.5 ?
Si2 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
Si2 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
Si3 C29 H29A . . 109.5 ?
Si3 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
Si3 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Si3 C30 H30A . . 109.5 ?
Si3 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Si3 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 Si3 . . 108.3(3) ?
C32 C31 H31A . . 110.0 ?
Si3 C31 H31A . . 110.0 ?
C32 C31 H31B . . 110.0 ?
Si3 C31 H31B . . 110.0 ?
H31A C31 H31B . . 108.4 ?
C31 C32 Si4 . . 106.7(4) ?
C31 C32 H32A . . 110.4 ?
Si4 C32 H32A . . 110.4 ?
C31 C32 H32B . . 110.4 ?
Si4 C32 H32B . . 110.4 ?
H32A C32 H32B . . 108.6 ?
Si4 C33 H33A . . 109.5 ?
Si4 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
Si4 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
Si4 C34 H34A . . 109.5 ?
Si4 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
Si4 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
N8 C35 N7 . . 103.1(3) ?
N8 C35 Mg3 . . 126.5(3) ?
N7 C35 Mg3 . . 130.2(3) ?
C38 C36 N7 . . 106.5(4) ?
C38 C36 C37 . . 128.1(4) ?
N7 C36 C37 . . 125.3(4) ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C36 C38 N8 . . 106.4(3) ?
C36 C38 C39 . . 128.4(4) ?
N8 C38 C39 . . 125.1(4) ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C41 C40 N7 . . 113.1(4) ?
C41 C40 C42 . . 115.4(5) ?
N7 C40 C42 . . 111.9(4) ?
C41 C40 H40 . . 105.1 ?
N7 C40 H40 . . 105.1 ?
C42 C40 H40 . . 105.1 ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 N8 . . 113.1(7) ?
N8 C43 C44A . . 105.0(11) ?
N8 C43 C45A . . 119.4(10) ?
C44A C43 C45A . . 111.8(11) ?
C44 C43 C45 . . 119.3(5) ?
N8 C43 C45 . . 107.8(6) ?
N8 C43 H43A . . 106.6 ?
C44A C43 H43A . . 106.6 ?
C45A C43 H43A . . 106.6 ?
C44 C43 H43 . . 105.1 ?
N8 C43 H43 . . 105.1 ?
C45 C43 H43 . . 105.1 ?
N11 C46 N10 . . 103.4(3) ?
N11 C46 Mg4 . . 124.7(3) ?
N10 C46 Mg4 . . 131.5(3) ?
C49 C47 N10 . . 106.9(4) ?
C49 C47 C48 . . 129.3(4) ?
N10 C47 C48 . . 123.7(4) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 N11 . . 105.5(3) ?
C47 C49 C50 . . 129.0(4) ?
N11 C49 C50 . . 125.4(4) ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C52 C51 N10 . . 117.5(5) ?
N10 C51 C53A . . 106.8(6) ?
C52 C51 C53 . . 115.7(6) ?
N10 C51 C53 . . 108.7(4) ?
N10 C51 C52A . . 106.5(7) ?
C53A C51 C52A . . 108.9(10) ?
C52 C51 H51 . . 104.5 ?
N10 C51 H51 . . 104.5 ?
C53 C51 H51 . . 104.5 ?
N10 C51 H51A . . 111.5 ?
C53A C51 H51A . . 111.5 ?
C52A C51 H51A . . 111.5 ?
N11 C54 C56 . . 113.3(4) ?
N11 C54 C55 . . 111.2(3) ?
C56 C54 C55 . . 112.6(4) ?
N11 C54 H54 . . 106.4 ?
C56 C54 H54 . . 106.4 ?
C55 C54 H54 . . 106.4 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
Si5 C57 H57A . . 109.5 ?
Si5 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
Si5 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
Si5 C58 H58A . . 109.5 ?
Si5 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
Si5 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C60 C59 Si5 . . 107.1(4) ?
C60 C59 H59A . . 110.3 ?
Si5 C59 H59A . . 110.3 ?
C60 C59 H59B . . 110.3 ?
Si5 C59 H59B . . 110.3 ?
H59A C59 H59B . . 108.5 ?
C59 C60 Si6 . . 107.2(4) ?
C59 C60 H60A . . 110.3 ?
Si6 C60 H60A . . 110.3 ?
C59 C60 H60B . . 110.3 ?
Si6 C60 H60B . . 110.3 ?
H60A C60 H60B . . 108.5 ?
Si6 C61 H61A . . 109.5 ?
Si6 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
Si6 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
Si6 C62 H62A . . 109.5 ?
Si6 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
Si6 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
Si7 C63 H63A . . 109.5 ?
Si7 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
Si7 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
Si7 C64 H64A . . 109.5 ?
Si7 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
Si7 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
C66 C65 Si7 . . 109.9(4) ?
C66A C65 Si7 . . 108.7(6) ?
C66 C65 H65A . . 109.7 ?
Si7 C65 H65A . . 109.7 ?
C66 C65 H65B . . 109.7 ?
Si7 C65 H65B . . 109.7 ?
H65A C65 H65B . . 108.2 ?
C66A C65 H65C . . 109.9 ?
Si7 C65 H65C . . 109.9 ?
C66A C65 H65D . . 109.9 ?
Si7 C65 H65D . . 109.9 ?
H65C C65 H65D . . 108.3 ?
N1 C6 C8 . . 110.0(9) ?
N1 C6 C7 . . 110.0(13) ?
C8 C6 C7 . . 119.3(14) ?
N1 C6 H6 . . 105.5 ?
C8 C6 H6 . . 105.5 ?
C7 C6 H6 . . 105.5 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C43 C44A H44A . . 109.5 ?
C43 C44A H44B . . 109.5 ?
H44A C44A H44B . . 109.5 ?
C43 C44A H44C . . 109.5 ?
H44A C44A H44C . . 109.5 ?
H44B C44A H44C . . 109.5 ?
C43 C45A H45A . . 109.5 ?
C43 C45A H45B . . 109.5 ?
H45A C45A H45B . . 109.5 ?
C43 C45A H45C . . 109.5 ?
H45A C45A H45C . . 109.5 ?
H45B C45A H45C . . 109.5 ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C65 C66 Si8 . . 106.4(4) ?
C65 C66 H66A . . 110.4 ?
Si8 C66 H66A . . 110.4 ?
C65 C66 H66B . . 110.4 ?
Si8 C66 H66B . . 110.4 ?
H66A C66 H66B . . 108.6 ?
Si8 C67 H67A . . 109.5 ?
Si8 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
Si8 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
Si8 C68 H68A . . 109.5 ?
Si8 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
Si8 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C8A C6A C7A . . 101.(4) ?
C8A C6A N1 . . 108.(2) ?
C7A C6A N1 . . 112.(4) ?
C8A C6A H6A . . 111.7 ?
C7A C6A H6A . . 111.7 ?
N1 C6A H6A . . 111.7 ?
C6A C7A H7AA . . 109.5 ?
C6A C7A H7AB . . 109.5 ?
H7AA C7A H7AB . . 109.5 ?
C6A C7A H7AC . . 109.5 ?
H7AA C7A H7AC . . 109.5 ?
H7AB C7A H7AC . . 109.5 ?
C6A C8A H8AA . . 109.5 ?
C6A C8A H8AB . . 109.5 ?
H8AA C8A H8AB . . 109.5 ?
C6A C8A H8AC . . 109.5 ?
H8AA C8A H8AC . . 109.5 ?
H8AB C8A H8AC . . 109.5 ?
C20 C21A H21D . . 109.5 ?
C20 C21A H21E . . 109.5 ?
H21D C21A H21E . . 109.5 ?
C20 C21A H21F . . 109.5 ?
H21D C21A H21F . . 109.5 ?
H21E C21A H21F . . 109.5 ?
C20 C22A H22D . . 109.5 ?
C20 C22A H22E . . 109.5 ?
H22D C22A H22E . . 109.5 ?
C20 C22A H22F . . 109.5 ?
H22D C22A H22F . . 109.5 ?
H22E C22A H22F . . 109.5 ?
C43 C44 H44D . . 109.5 ?
C43 C44 H44E . . 109.5 ?
H44D C44 H44E . . 109.5 ?
C43 C44 H44F . . 109.5 ?
H44D C44 H44F . . 109.5 ?
H44E C44 H44F . . 109.5 ?
C43 C45 H45D . . 109.5 ?
C43 C45 H45E . . 109.5 ?
H45D C45 H45E . . 109.5 ?
C43 C45 H45F . . 109.5 ?
H45D C45 H45F . . 109.5 ?
H45E C45 H45F . . 109.5 ?
C51 C52A H52D . . 109.5 ?
C51 C52A H52E . . 109.5 ?
H52D C52A H52E . . 109.5 ?
C51 C52A H52F . . 109.5 ?
H52D C52A H52F . . 109.5 ?
H52E C52A H52F . . 109.5 ?
C51 C53A H53D . . 109.5 ?
C51 C53A H53E . . 109.5 ?
H53D C53A H53E . . 109.5 ?
C51 C53A H53F . . 109.5 ?
H53D C53A H53F . . 109.5 ?
H53E C53A H53F . . 109.5 ?
C65 C66A Si8 . . 104.7(9) ?
C65 C66A H66C . . 110.8 ?
Si8 C66A H66C . . 110.8 ?
C65 C66A H66D . . 110.8 ?
Si8 C66A H66D . . 110.8 ?
H66C C66A H66D . . 108.9 ?
Si8 C67A H67D . . 109.5 ?
Si8 C67A H67E . . 109.5 ?
H67D C67A H67E . . 109.5 ?
Si8 C67A H67F . . 109.5 ?
H67D C67A H67F . . 109.5 ?
H67E C67A H67F . . 109.5 ?
Si8 C68A H68D . . 109.5 ?
Si8 C68A H68E . . 109.5 ?
H68D C68A H68E . . 109.5 ?
Si8 C68A H68F . . 109.5 ?
H68D C68A H68F . . 109.5 ?
H68E C68A H68F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 Si1 N3 Si2 . . . . -116.5(3) ?
C24 Si1 N3 Si2 . . . . 120.8(2) ?
C25 Si1 N3 Si2 . . . . 1.9(3) ?
C23 Si1 N3 Mg1 . . . . 65.2(3) ?
C24 Si1 N3 Mg1 . . . . -57.5(3) ?
C25 Si1 N3 Mg1 . . . . -176.4(2) ?
C27 Si2 N3 Si1 . . . . -105.2(3) ?
C28 Si2 N3 Si1 . . . . 133.6(2) ?
C26 Si2 N3 Si1 . . . . 14.6(3) ?
C27 Si2 N3 Mg1 . . . . 73.1(3) ?
C28 Si2 N3 Mg1 . . . . -48.1(3) ?
C26 Si2 N3 Mg1 . . . . -167.1(3) ?
C30 Si3 N6 Si4 . . . . -113.4(3) ?
C29 Si3 N6 Si4 . . . . 126.4(3) ?
C31 Si3 N6 Si4 . . . . 5.9(3) ?
C30 Si3 N6 Mg2 . . . . 58.4(3) ?
C29 Si3 N6 Mg2 . . . . -61.8(3) ?
C31 Si3 N6 Mg2 . . . . 177.8(3) ?
C33 Si4 N6 Si3 . . . . -110.6(3) ?
C32 Si4 N6 Si3 . . . . 9.6(3) ?
C34 Si4 N6 Si3 . . . . 129.2(3) ?
C33 Si4 N6 Mg2 . . . . 77.3(3) ?
C32 Si4 N6 Mg2 . . . . -162.4(3) ?
C34 Si4 N6 Mg2 . . . . -42.9(3) ?
C58 Si5 N9 Si6 . . . . 107.4(3) ?
C57 Si5 N9 Si6 . . . . -129.6(3) ?
C59 Si5 N9 Si6 . . . . -10.4(3) ?
C58 Si5 N9 Mg3 . . . . -75.6(3) ?
C57 Si5 N9 Mg3 . . . . 47.3(3) ?
C59 Si5 N9 Mg3 . . . . 166.6(3) ?
C60 Si6 N9 Si5 . . . . -6.5(3) ?
C62 Si6 N9 Si5 . . . . 113.7(3) ?
C61 Si6 N9 Si5 . . . . -127.3(2) ?
C60 Si6 N9 Mg3 . . . . 176.4(3) ?
C62 Si6 N9 Mg3 . . . . -63.4(3) ?
C61 Si6 N9 Mg3 . . . . 55.6(3) ?
C64 Si7 N12 Si8 . . . . 114.8(4) ?
C65 Si7 N12 Si8 . . . . -4.4(3) ?
C63 Si7 N12 Si8 . . . . -122.7(3) ?
C64 Si7 N12 Mg4 . . . . -76.4(4) ?
C65 Si7 N12 Mg4 . . . . 164.5(3) ?
C63 Si7 N12 Mg4 . . . . 46.1(4) ?
C68 Si8 N12 Si7 . . . . -133.8(4) ?
C66A Si8 N12 Si7 . . . . 18.5(7) ?
C67 Si8 N12 Si7 . . . . 104.0(4) ?
C66 Si8 N12 Si7 . . . . -10.1(4) ?
C67A Si8 N12 Si7 . . . . 144.3(6) ?
C68A Si8 N12 Si7 . . . . -105.0(6) ?
C68 Si8 N12 Mg4 . . . . 57.7(5) ?
C66A Si8 N12 Mg4 . . . . -150.0(7) ?
C67 Si8 N12 Mg4 . . . . -64.5(5) ?
C66 Si8 N12 Mg4 . . . . -178.6(4) ?
C67A Si8 N12 Mg4 . . . . -24.2(6) ?
C68A Si8 N12 Mg4 . . . . 86.5(6) ?
C4 N2 C1 N1 . . . . 0.3(5) ?
C9 N2 C1 N1 . . . . -177.9(4) ?
C4 N2 C1 Mg1 . . . . 173.8(3) ?
C9 N2 C1 Mg1 . . . . -4.4(6) ?
C2 N1 C1 N2 . . . . 0.7(5) ?
C6 N1 C1 N2 . . . . -179.1(6) ?
C6A N1 C1 N2 . . . . -175.(2) ?
C2 N1 C1 Mg1 . . . . -173.0(3) ?
C6 N1 C1 Mg1 . . . . 7.2(8) ?
C6A N1 C1 Mg1 . . . . 11.(2) ?
C1 N1 C2 C4 . . . . -1.6(5) ?
C6 N1 C2 C4 . . . . 178.2(8) ?
C6A N1 C2 C4 . . . . 175.0(16) ?
C1 N1 C2 C3 . . . . -178.2(5) ?
C6 N1 C2 C3 . . . . 1.6(10) ?
C6A N1 C2 C3 . . . . -1.7(16) ?
N1 C2 C4 N2 . . . . 1.6(5) ?
C3 C2 C4 N2 . . . . 178.0(5) ?
N1 C2 C4 C5 . . . . -176.6(5) ?
C3 C2 C4 C5 . . . . -0.2(9) ?
C1 N2 C4 C2 . . . . -1.3(5) ?
C9 N2 C4 C2 . . . . 176.8(4) ?
C1 N2 C4 C5 . . . . 177.0(5) ?
C9 N2 C4 C5 . . . . -4.9(7) ?
C1 N2 C9 C11 . . . . -116.2(5) ?
C4 N2 C9 C11 . . . . 65.9(6) ?
C1 N2 C9 C10 . . . . 110.9(5) ?
C4 N2 C9 C10 . . . . -67.0(6) ?
C15 N5 C12 N4 . . . . 0.4(4) ?
C20 N5 C12 N4 . . . . -177.1(4) ?
C15 N5 C12 Mg2 . . . . -176.1(3) ?
C20 N5 C12 Mg2 . . . . 6.3(6) ?
C13 N4 C12 N5 . . . . -0.4(4) ?
C17 N4 C12 N5 . . . . -176.1(3) ?
C13 N4 C12 Mg2 . . . . 176.4(3) ?
C17 N4 C12 Mg2 . . . . 0.7(5) ?
C12 N4 C13 C15 . . . . 0.2(5) ?
C17 N4 C13 C15 . . . . 175.7(4) ?
C12 N4 C13 C14 . . . . 176.0(4) ?
C17 N4 C13 C14 . . . . -8.5(7) ?
N4 C13 C15 N5 . . . . 0.0(4) ?
C14 C13 C15 N5 . . . . -175.7(4) ?
N4 C13 C15 C16 . . . . 179.4(4) ?
C14 C13 C15 C16 . . . . 3.7(8) ?
C12 N5 C15 C13 . . . . -0.3(5) ?
C20 N5 C15 C13 . . . . 177.4(4) ?
C12 N5 C15 C16 . . . . -179.7(4) ?
C20 N5 C15 C16 . . . . -2.0(6) ?
C12 N4 C17 C18 . . . . -125.7(4) ?
C13 N4 C17 C18 . . . . 59.3(6) ?
C12 N4 C17 C19 . . . . 104.1(4) ?
C13 N4 C17 C19 . . . . -70.9(5) ?
C12 N5 C20 C21 . . . . -60.0(8) ?
C15 N5 C20 C21 . . . . 122.7(7) ?
C12 N5 C20 C22A . . . . 36.3(9) ?
C15 N5 C20 C22A . . . . -141.0(8) ?
C12 N5 C20 C22 . . . . 72.8(6) ?
C15 N5 C20 C22 . . . . -104.5(6) ?
C12 N5 C20 C21A . . . . -79.5(8) ?
C15 N5 C20 C21A . . . . 103.2(8) ?
N3 Si1 C25 C26 . . . . -22.5(4) ?
C23 Si1 C25 C26 . . . . 98.7(4) ?
C24 Si1 C25 C26 . . . . -143.4(4) ?
Si1 C25 C26 Si2 . . . . 31.3(5) ?
N3 Si2 C26 C25 . . . . -29.8(4) ?
C27 Si2 C26 C25 . . . . 91.3(4) ?
C28 Si2 C26 C25 . . . . -151.1(4) ?
N6 Si3 C31 C32 . . . . -23.6(5) ?
C30 Si3 C31 C32 . . . . 97.1(5) ?
C29 Si3 C31 C32 . . . . -146.1(4) ?
Si3 C31 C32 Si4 . . . . 29.5(5) ?
N6 Si4 C32 C31 . . . . -25.5(5) ?
C33 Si4 C32 C31 . . . . 97.2(5) ?
C34 Si4 C32 C31 . . . . -145.9(4) ?
C38 N8 C35 N7 . . . . 0.3(5) ?
C43 N8 C35 N7 . . . . 179.2(4) ?
C38 N8 C35 Mg3 . . . . 175.8(3) ?
C43 N8 C35 Mg3 . . . . -5.4(6) ?
C36 N7 C35 N8 . . . . -0.4(5) ?
C40 N7 C35 N8 . . . . 177.9(4) ?
C36 N7 C35 Mg3 . . . . -175.6(3) ?
C40 N7 C35 Mg3 . . . . 2.8(6) ?
C35 N7 C36 C38 . . . . 0.4(5) ?
C40 N7 C36 C38 . . . . -177.8(4) ?
C35 N7 C36 C37 . . . . -177.8(4) ?
C40 N7 C36 C37 . . . . 4.0(7) ?
N7 C36 C38 N8 . . . . -0.2(5) ?
C37 C36 C38 N8 . . . . 177.9(5) ?
N7 C36 C38 C39 . . . . -177.1(5) ?
C37 C36 C38 C39 . . . . 1.0(8) ?
C35 N8 C38 C36 . . . . -0.1(5) ?
C43 N8 C38 C36 . . . . -178.9(4) ?
C35 N8 C38 C39 . . . . 176.9(4) ?
C43 N8 C38 C39 . . . . -1.8(7) ?
C35 N7 C40 C41 . . . . 118.2(5) ?
C36 N7 C40 C41 . . . . -63.7(6) ?
C35 N7 C40 C42 . . . . -109.3(5) ?
C36 N7 C40 C42 . . . . 68.8(6) ?
C35 N8 C43 C44 . . . . -105.6(8) ?
C38 N8 C43 C44 . . . . 73.1(8) ?
C35 N8 C43 C44A . . . . -92.7(12) ?
C38 N8 C43 C44A . . . . 85.9(12) ?
C35 N8 C43 C45A . . . . 140.9(15) ?
C38 N8 C43 C45A . . . . -40.5(16) ?
C35 N8 C43 C45 . . . . 120.2(7) ?
C38 N8 C43 C45 . . . . -61.1(8) ?
C49 N11 C46 N10 . . . . -0.5(4) ?
C54 N11 C46 N10 . . . . 176.8(3) ?
C49 N11 C46 Mg4 . . . . -173.9(3) ?
C54 N11 C46 Mg4 . . . . 3.4(5) ?
C47 N10 C46 N11 . . . . 0.5(4) ?
C51 N10 C46 N11 . . . . 175.6(4) ?
C47 N10 C46 Mg4 . . . . 173.2(3) ?
C51 N10 C46 Mg4 . . . . -11.7(6) ?
C46 N10 C47 C49 . . . . -0.3(5) ?
C51 N10 C47 C49 . . . . -175.6(4) ?
C46 N10 C47 C48 . . . . 178.7(4) ?
C51 N10 C47 C48 . . . . 3.4(6) ?
N10 C47 C49 N11 . . . . 0.0(4) ?
C48 C47 C49 N11 . . . . -178.9(4) ?
N10 C47 C49 C50 . . . . 177.4(4) ?
C48 C47 C49 C50 . . . . -1.5(8) ?
C46 N11 C49 C47 . . . . 0.3(5) ?
C54 N11 C49 C47 . . . . -176.8(4) ?
C46 N11 C49 C50 . . . . -177.2(4) ?
C54 N11 C49 C50 . . . . 5.7(6) ?
C46 N10 C51 C52 . . . . 39.0(8) ?
C47 N10 C51 C52 . . . . -146.4(6) ?
C46 N10 C51 C53A . . . . -47.4(9) ?
C47 N10 C51 C53A . . . . 127.2(8) ?
C46 N10 C51 C53 . . . . -94.8(6) ?
C47 N10 C51 C53 . . . . 79.8(6) ?
C46 N10 C51 C52A . . . . 68.9(10) ?
C47 N10 C51 C52A . . . . -116.5(10) ?
C46 N11 C54 C56 . . . . 127.8(4) ?
C49 N11 C54 C56 . . . . -55.4(6) ?
C46 N11 C54 C55 . . . . -104.1(4) ?
C49 N11 C54 C55 . . . . 72.7(5) ?
Si5 C59 C60 Si6 . . . . -32.6(6) ?
N9 Si6 C60 C59 . . . . 25.9(6) ?
C62 Si6 C60 C59 . . . . -96.2(5) ?
C61 Si6 C60 C59 . . . . 147.6(5) ?
N12 Si7 C65 C66 . . . . 22.8(6) ?
C64 Si7 C65 C66 . . . . -99.2(6) ?
C63 Si7 C65 C66 . . . . 142.7(6) ?
N12 Si7 C65 C66A . . . . -12.9(8) ?
C64 Si7 C65 C66A . . . . -135.0(8) ?
C63 Si7 C65 C66A . . . . 107.0(8) ?
C1 N1 C6 C8 . . . . 99.9(7) ?
C2 N1 C6 C8 . . . . -79.9(10) ?
C1 N1 C6 C7 . . . . -126.8(10) ?
C2 N1 C6 C7 . . . . 53.5(11) ?
Si7 C65 C66 Si8 . . . . -28.8(7) ?
C1 N1 C6A C8A . . . . 26.(4) ?
C2 N1 C6A C8A . . . . -149.2(19) ?
C1 N1 C6A C7A . . . . -84.(3) ?
C2 N1 C6A C7A . . . . 100.(3) ?
Si7 C65 C66A Si8 . . . . 23.6(10) ?
N12 Si8 C66A C65 . . . . -26.2(9) ?
C67A Si8 C66A C65 . . . . -151.9(8) ?
C68A Si8 C66A C65 . . . . 98.3(10) ?


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