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

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

data_01
_database_code_depnum_ccdc_archive 'CCDC 1408436'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm82
_manchester_internal_coll_client CAPG/AS
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 5s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG/FO
_manchester_internal_coll_date   8/10/14
_manchester_internal_process_user CAPG
_manchester_internal_process_date 8/10/14
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 8/10/14
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 8/10/2014
_manchester_internal_validation_user IVY
_manchester_internal_validation_date 24/04/2015
_manchester_internal_archive_date 24/04/2015

_refine_special_details          
;
Positional disorder was located at C14 of the THF ring. Restraints were 
placed on the anisotropic displacement parameters.
;
_audit_creation_date             2014-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
'bis(tertbutyldimethylsilyl)amido magnesium chloride'
_chemical_formula_moiety         'C32 H76 Cl2 Mg2 N2 O2 Si4'
_chemical_formula_sum            'C32 H76 Cl2 Mg2 N2 O2 Si4'
_chemical_formula_weight         752.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         MgNSi2ClC12H30OC4H8
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5683(7)
_cell_length_b                   11.3302(15)
_cell_length_c                   21.3284(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.871(8)
_cell_angle_gamma                90
_cell_volume                     2278.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1402
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      24.2400
_cell_measurement_theta_min      3.6140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             824
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1558
_exptl_crystal_size_mid          0.0587
_exptl_crystal_size_min          0.0426
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1505
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8828
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9972
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.420
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -93.00   15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3597  -19.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3597   57.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4535 -118.0000  102.0000 55
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0138277000
_diffrn_orient_matrix_UB_12      0.0354680000
_diffrn_orient_matrix_UB_13      0.0277452000
_diffrn_orient_matrix_UB_21      -0.0199944000
_diffrn_orient_matrix_UB_22      0.0510727000
_diffrn_orient_matrix_UB_23      -0.0186744000
_diffrn_orient_matrix_UB_31      -0.0711945000
_diffrn_orient_matrix_UB_32      -0.0074324000
_diffrn_orient_matrix_UB_33      0.0045275000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2311
_reflns_number_total             4175
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1969
_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. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C15(H15A,H15B)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C),
 C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C9(H9A,
 H9B,H9C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.66474(12) 0.01097(12) 0.04150(6) 0.0291(4) Uani 1 1 d . . . . .
Si1 Si 0.18615(13) 0.15130(14) 0.11611(6) 0.0247(4) Uani 1 1 d . . . . .
Si2 Si 0.49056(13) 0.21311(15) 0.17877(6) 0.0264(4) Uani 1 1 d . . . . .
Mg1 Mg 0.43070(16) 0.01414(16) 0.06985(8) 0.0246(4) Uani 1 1 d . . . . .
O1 O 0.4234(3) -0.1570(3) 0.09528(16) 0.0351(10) Uani 1 1 d . . . . .
N1 N 0.3678(4) 0.1362(4) 0.12662(17) 0.0243(10) Uani 1 1 d . . . . .
C5 C 0.1017(5) 0.0097(5) 0.0840(2) 0.0308(13) Uani 1 1 d . . . . .
H5A H 0.1455 -0.0170 0.0493 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.0023 0.0223 0.0693 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.1140 -0.0489 0.1171 0.046 Uiso 1 1 calc GR . . . .
C7 C 0.5974(5) 0.1117(6) 0.2406(2) 0.0353(14) Uani 1 1 d . . . . .
C1 C 0.1114(5) 0.2747(5) 0.0579(2) 0.0304(13) Uani 1 1 d . . . . .
C2 C 0.1442(5) 0.2530(6) -0.0083(2) 0.0428(16) Uani 1 1 d . . . . .
H2A H 0.2451 0.2545 -0.0068 0.064 Uiso 1 1 calc GR . . . .
H2B H 0.1007 0.3134 -0.0366 0.064 Uiso 1 1 calc GR . . . .
H2C H 0.1077 0.1773 -0.0233 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.4187(5) 0.3318(5) 0.2268(2) 0.0406(16) Uani 1 1 d . . . . .
H12A H 0.3528 0.3802 0.1990 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.4955 0.3797 0.2477 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.3712 0.2958 0.2580 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.6184(5) 0.2909(5) 0.1347(2) 0.0344(14) Uani 1 1 d . . . . .
H11A H 0.6651 0.2340 0.1121 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.6877 0.3325 0.1645 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.5674 0.3460 0.1050 0.052 Uiso 1 1 calc GR . . . .
C3 C -0.0509(5) 0.2822(5) 0.0531(3) 0.0392(15) Uani 1 1 d . . . . .
H3A H -0.0926 0.2075 0.0393 0.059 Uiso 1 1 calc GR . . . .
H3B H -0.0877 0.3422 0.0230 0.059 Uiso 1 1 calc GR . . . .
H3C H -0.0736 0.3015 0.0940 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.6792(6) 0.0176(5) 0.2098(3) 0.0423(16) Uani 1 1 d . . . . .
H8A H 0.6137 -0.0298 0.1813 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.7311 -0.0317 0.2423 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.7442 0.0555 0.1866 0.063 Uiso 1 1 calc GR . . . .
C4 C 0.1719(6) 0.3948(5) 0.0814(3) 0.0449(16) Uani 1 1 d . . . . .
H4A H 0.1473 0.4114 0.1223 0.067 Uiso 1 1 calc GR . . . .
H4B H 0.1330 0.4549 0.0517 0.067 Uiso 1 1 calc GR . . . .
H4C H 0.2732 0.3936 0.0849 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.7064(6) 0.1827(6) 0.2872(3) 0.0513(18) Uani 1 1 d . . . . .
H10A H 0.7732 0.2190 0.2644 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.7556 0.1307 0.3191 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.6583 0.2426 0.3072 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.3759(7) -0.2103(6) 0.1496(3) 0.0520(15) Uani 1 1 d . . . . .
H13A H 0.2998 -0.1646 0.1624 0.062 Uiso 1 1 calc R . . . .
H13B H 0.4532 -0.2163 0.1853 0.062 Uiso 1 1 calc R . . . .
C9 C 0.4983(6) 0.0482(6) 0.2798(3) 0.0498(17) Uani 1 1 d . . . . .
H9A H 0.4489 0.1057 0.3008 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.5536 -0.0017 0.3110 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.4309 0.0011 0.2520 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.3258(7) -0.3273(6) 0.1271(3) 0.0616(14) Uani 1 1 d . . . . .
H14A H 0.2264 -0.3244 0.1079 0.074 Uiso 1 1 calc R . . . .
H14B H 0.3373 -0.3831 0.1621 0.074 Uiso 1 1 calc R . . . .
C16 C 0.4756(7) -0.2521(6) 0.0603(3) 0.0553(15) Uani 1 1 d . . . . .
H16A H 0.5784 -0.2552 0.0701 0.066 Uiso 1 1 calc R . . . .
H16B H 0.4477 -0.2392 0.0149 0.066 Uiso 1 1 calc R . . . .
C15 C 0.4155(7) -0.3629(6) 0.0786(3) 0.0549(14) Uani 1 1 d . . . . .
H15A H 0.4898 -0.4171 0.0969 0.066 Uiso 1 1 calc R . . . .
H15B H 0.3579 -0.4003 0.0421 0.066 Uiso 1 1 calc R . . . .
C6 C 0.1147(5) 0.1765(6) 0.1922(2) 0.0410(16) Uani 1 1 d . . . . .
H6A H 0.1641 0.1265 0.2251 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.0153 0.1582 0.1855 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.1284 0.2576 0.2048 0.062 Uiso 1 1 calc GR . . . .


_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
Cl1 Mg1 2.411(2) 3_655 ?
Cl1 Mg1 2.4178(17) . ?
Si1 N1 1.722(4) . ?
Si1 C5 1.873(5) . ?
Si1 C1 1.924(6) . ?
Si1 C6 1.888(5) . ?
Si2 N1 1.711(4) . ?
Si2 C7 1.908(6) . ?
Si2 C12 1.890(5) . ?
Si2 C11 1.884(5) . ?
Mg1 Cl1 2.411(2) 3_655 ?
Mg1 O1 2.018(4) . ?
Mg1 N1 1.998(4) . ?
O1 C13 1.447(6) . ?
O1 C16 1.447(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 C8 1.535(7) . ?
C7 C10 1.538(7) . ?
C7 C9 1.546(7) . ?
C1 C2 1.519(6) . ?
C1 C3 1.541(6) . ?
C1 C4 1.528(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.462(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.508(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.462(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
Mg1 Cl1 Mg1 92.15(6) 3_655 . ?
N1 Si1 C5 109.0(2) . . ?
N1 Si1 C1 114.3(2) . . ?
N1 Si1 C6 114.1(2) . . ?
C5 Si1 C1 107.3(2) . . ?
C5 Si1 C6 104.3(2) . . ?
C6 Si1 C1 107.2(2) . . ?
N1 Si2 C7 111.7(2) . . ?
N1 Si2 C12 116.2(2) . . ?
N1 Si2 C11 110.2(2) . . ?
C12 Si2 C7 104.8(3) . . ?
C11 Si2 C7 108.0(2) . . ?
C11 Si2 C12 105.3(3) . . ?
Cl1 Mg1 Cl1 87.85(6) 3_655 . ?
O1 Mg1 Cl1 97.28(13) . 3_655 ?
O1 Mg1 Cl1 97.41(11) . . ?
N1 Mg1 Cl1 123.38(13) . . ?
N1 Mg1 Cl1 125.18(14) . 3_655 ?
N1 Mg1 O1 118.33(16) . . ?
C13 O1 Mg1 130.3(3) . . ?
C13 O1 C16 106.6(4) . . ?
C16 O1 Mg1 123.1(3) . . ?
Si1 N1 Mg1 113.1(2) . . ?
Si2 N1 Si1 126.8(2) . . ?
Si2 N1 Mg1 120.11(19) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C7 Si2 112.0(4) . . ?
C8 C7 C10 107.5(4) . . ?
C8 C7 C9 108.3(5) . . ?
C10 C7 Si2 110.8(4) . . ?
C10 C7 C9 107.7(4) . . ?
C9 C7 Si2 110.4(3) . . ?
C2 C1 Si1 111.6(4) . . ?
C2 C1 C3 108.3(4) . . ?
C2 C1 C4 108.7(5) . . ?
C3 C1 Si1 110.0(4) . . ?
C4 C1 Si1 111.0(4) . . ?
C4 C1 C3 107.1(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C13 H13A 110.9 . . ?
O1 C13 H13B 110.9 . . ?
O1 C13 C14 104.3(5) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
C13 C14 C15 106.0(5) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
O1 C16 H16A 110.0 . . ?
O1 C16 H16B 110.0 . . ?
O1 C16 C15 108.4(5) . . ?
H16A C16 H16B 108.4 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 C14 104.4(6) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C13 C14 151.2(4) . . . . ?
Mg1 O1 C16 C15 -162.5(4) . . . . ?
O1 C13 C14 C15 31.0(7) . . . . ?
O1 C16 C15 C14 -0.6(8) . . . . ?
C5 Si1 N1 Si2 -154.6(3) . . . . ?
C5 Si1 N1 Mg1 25.4(3) . . . . ?
C7 Si2 N1 Si1 117.0(3) . . . . ?
C7 Si2 N1 Mg1 -63.0(3) . . . . ?
C1 Si1 N1 Si2 85.3(3) . . . . ?
C1 Si1 N1 Mg1 -94.7(3) . . . . ?
C12 Si2 N1 Si1 -3.2(4) . . . . ?
C12 Si2 N1 Mg1 176.8(3) . . . . ?
C11 Si2 N1 Si1 -122.9(3) . . . . ?
C11 Si2 N1 Mg1 57.1(3) . . . . ?
C13 O1 C16 C15 20.0(7) . . . . ?
C13 C14 C15 C16 -18.8(8) . . . . ?
C16 O1 C13 C14 -31.5(7) . . . . ?
C6 Si1 N1 Si2 -38.5(4) . . . . ?
C6 Si1 N1 Mg1 141.5(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12 0 -17 0.0710 12.0000 -0.0000 -17.0000 -0.3057 0.0775 -0.9313
-13 -1 13 0.0614 -13.0000 -1.0000 13.0000 0.1455 -0.0339 0.9918
1 6 27 0.0197 1.0000 6.0000 27.0000 0.9758 -0.2178 0.0065
-1 -6 -27 0.0295 -1.0000 -6.0000 -27.0000 -0.9758 0.2178 -0.0065
0 -13 16 0.0100 0.0000 -13.0000 16.0000 -0.0172 -0.9627 0.1691
-1 13 -16 0.0264 -1.0000 13.0000 -16.0000 0.0033 0.9827 -0.0979

_olex2_exptl_crystal_mounting_method 'Fomblin on microscope slide.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_02
_database_code_depnum_ccdc_archive 'CCDC 1408437'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_manchester_internal_coll_name   odpm31
_manchester_internal_coll_client CAPG
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 60s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   15/10/2014
_manchester_internal_process_user CAPG
_manchester_internal_process_date 19/10/2014
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 19/10/2014
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 19/10/2014
_manchester_internal_validation_user IVY
_manchester_internal_validation_date IVY
_manchester_internal_archive_date 2015-07-30
_audit_creation_date             2015-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H88 Cl2 Mg2 N2 O2 Si4'
_chemical_formula_sum            'C38 H88 Cl2 Mg2 N2 O2 Si4'
_chemical_formula_weight         836.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         MgClNSi2C6H15C9H21
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7845(8)
_cell_length_b                   11.0265(11)
_cell_length_c                   12.2422(12)
_cell_angle_alpha                86.179(8)
_cell_angle_beta                 88.328(8)
_cell_angle_gamma                67.120(9)
_cell_volume                     1214.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2123
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      28.1150
_cell_measurement_theta_min      3.0240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.2574
_exptl_crystal_size_mid          0.1813
_exptl_crystal_size_min          0.1517
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7601
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      108.2
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00  104.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3246   77.0000  120.0000 110

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00  104.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3246   77.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00  104.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3246   77.0000    0.0000 110

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   96.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3246  179.0000 -120.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0750053000
_diffrn_orient_matrix_UB_12      -0.0453363000
_diffrn_orient_matrix_UB_13      0.0004794000
_diffrn_orient_matrix_UB_21      -0.0201180000
_diffrn_orient_matrix_UB_22      -0.0460113000
_diffrn_orient_matrix_UB_23      0.0327808000
_diffrn_orient_matrix_UB_31      -0.0126703000
_diffrn_orient_matrix_UB_32      -0.0268352000
_diffrn_orient_matrix_UB_33      -0.0479282000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3316
_reflns_number_total             4412
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.044
_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)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.61053(7) 0.08345(7) 0.47020(6) 0.01794(19) Uani 1 1 d . . . . .
Si1 Si 0.67877(8) -0.32262(8) 0.75337(6) 0.0154(2) Uani 1 1 d . . . . .
Si2 Si 0.90681(8) -0.18798(8) 0.70520(6) 0.0156(2) Uani 1 1 d . . . . .
Mg1 Mg 0.65100(10) -0.13502(9) 0.54621(7) 0.0160(2) Uani 1 1 d . . . . .
O1 O 0.7152(2) -0.22627(18) 0.40378(15) 0.0199(5) Uani 1 1 d . . . . .
N1 N 0.7482(2) -0.2149(2) 0.68999(17) 0.0143(5) Uani 1 1 d . . . . .
C1 C 0.6567(3) -0.4233(3) 0.6406(2) 0.0196(7) Uani 1 1 d . . . . .
H1 H 0.6130 -0.3578 0.5778 0.024 Uiso 1 1 calc R . . . .
C2 C 0.8075(3) -0.5181(3) 0.5983(3) 0.0293(8) Uani 1 1 d . . . . .
H2A H 0.8699 -0.4688 0.5781 0.044 Uiso 1 1 calc GR . . . .
H2B H 0.7922 -0.5597 0.5340 0.044 Uiso 1 1 calc GR . . . .
H2C H 0.8566 -0.5862 0.6559 0.044 Uiso 1 1 calc GR . . . .
C3 C 0.5512(4) -0.4955(3) 0.6596(3) 0.0320(8) Uani 1 1 d . . . . .
H3A H 0.5876 -0.5618 0.7206 0.048 Uiso 1 1 calc GR . . . .
H3B H 0.5468 -0.5388 0.5932 0.048 Uiso 1 1 calc GR . . . .
H3C H 0.4518 -0.4319 0.6771 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.4876(3) -0.2306(3) 0.8128(2) 0.0216(7) Uani 1 1 d . . . . .
H4 H 0.4179 -0.2038 0.7493 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4713(3) -0.1018(3) 0.8632(3) 0.0273(7) Uani 1 1 d . . . . .
H5A H 0.5287 -0.1223 0.9310 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.3665 -0.0510 0.8793 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.5082 -0.0499 0.8113 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.4282(3) -0.3095(3) 0.8944(2) 0.0280(8) Uani 1 1 d . . . . .
H6A H 0.4347 -0.3905 0.8621 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.3245 -0.2565 0.9119 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.4875 -0.3321 0.9615 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.8061(3) -0.4400(3) 0.8622(2) 0.0177(6) Uani 1 1 d . . . . .
H7 H 0.9088 -0.4680 0.8313 0.021 Uiso 1 1 calc R . . . .
C8 C 0.8068(3) -0.3719(3) 0.9661(2) 0.0242(7) Uani 1 1 d . . . . .
H8A H 0.8338 -0.2961 0.9481 0.036 Uiso 1 1 calc GR . . . .
H8B H 0.8792 -0.4341 1.0176 0.036 Uiso 1 1 calc GR . . . .
H8C H 0.7079 -0.3416 0.9996 0.036 Uiso 1 1 calc GR . . . .
C9 C 0.7817(3) -0.5675(3) 0.8918(2) 0.0268(8) Uani 1 1 d . . . . .
H9A H 0.6820 -0.5458 0.9227 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.8557 -0.6222 0.9457 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.7916 -0.6160 0.8258 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.8870(3) -0.0391(3) 0.7849(2) 0.0195(7) Uani 1 1 d . . . . .
C11 C 0.7650(3) 0.0853(3) 0.7345(3) 0.0330(8) Uani 1 1 d . . . . .
H11A H 0.7918 0.1017 0.6588 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.7543 0.1607 0.7770 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.6711 0.0730 0.7354 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.8475(4) -0.0537(3) 0.9055(2) 0.0308(8) Uani 1 1 d . . . . .
H12A H 0.7539 -0.0666 0.9109 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.8368 0.0262 0.9417 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.9265 -0.1300 0.9411 0.046 Uiso 1 1 calc GR . . . .
C13 C 1.0321(3) -0.0173(3) 0.7803(3) 0.0315(8) Uani 1 1 d . . . . .
H13A H 1.1104 -0.0933 0.8169 0.047 Uiso 1 1 calc GR . . . .
H13B H 1.0188 0.0626 0.8173 0.047 Uiso 1 1 calc GR . . . .
H13C H 1.0600 -0.0074 0.7037 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.9753(3) -0.1588(3) 0.5650(2) 0.0194(7) Uani 1 1 d . . . . .
H14A H 0.9835 -0.2314 0.5197 0.029 Uiso 1 1 calc GR . . . .
H14B H 1.0729 -0.1543 0.5709 0.029 Uiso 1 1 calc GR . . . .
H14C H 0.9053 -0.0755 0.5311 0.029 Uiso 1 1 calc GR . . . .
C15 C 1.0699(3) -0.3311(3) 0.7632(2) 0.0231(7) Uani 1 1 d . . . . .
H15A H 1.0526 -0.3471 0.8411 0.035 Uiso 1 1 calc GR . . . .
H15B H 1.1592 -0.3114 0.7547 0.035 Uiso 1 1 calc GR . . . .
H15C H 1.0834 -0.4098 0.7242 0.035 Uiso 1 1 calc GR . . . .
C16 C 0.7972(3) -0.1853(3) 0.3180(2) 0.0218(7) Uani 1 1 d . . . . .
H16A H 0.8977 -0.1998 0.3437 0.026 Uiso 1 1 calc R . . . .
H16B H 0.7447 -0.0907 0.2958 0.026 Uiso 1 1 calc R . . . .
C17 C 0.8066(3) -0.2686(3) 0.2243(2) 0.0231(7) Uani 1 1 d . . . . .
H17A H 0.8949 -0.3525 0.2305 0.028 Uiso 1 1 calc R . . . .
H17B H 0.8103 -0.2213 0.1533 0.028 Uiso 1 1 calc R . . . .
C18 C 0.6641(3) -0.2928(3) 0.2359(2) 0.0226(7) Uani 1 1 d . . . . .
H18A H 0.5787 -0.2167 0.2045 0.027 Uiso 1 1 calc R . . . .
H18B H 0.6727 -0.3733 0.2000 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6490(3) -0.3093(3) 0.3569(2) 0.0234(7) Uani 1 1 d . . . . .
H19A H 0.5432 -0.2808 0.3781 0.028 Uiso 1 1 calc R . . . .
H19B H 0.7017 -0.4027 0.3827 0.028 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
Cl1 Mg1 2.4073(11) 2_656 ?
Cl1 Mg1 2.4098(11) . ?
Si1 N1 1.717(2) . ?
Si1 C1 1.895(3) . ?
Si1 C4 1.898(3) . ?
Si1 C7 1.901(3) . ?
Si2 N1 1.707(2) . ?
Si2 C10 1.908(3) . ?
Si2 C14 1.878(3) . ?
Si2 C15 1.871(3) . ?
Mg1 Cl1 2.4073(11) 2_656 ?
Mg1 O1 2.031(2) . ?
Mg1 N1 2.005(2) . ?
O1 C16 1.456(3) . ?
O1 C19 1.463(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.539(4) . ?
C1 C3 1.534(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.535(4) . ?
C4 C6 1.528(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.522(4) . ?
C7 C9 1.534(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.531(4) . ?
C10 C12 1.528(4) . ?
C10 C13 1.528(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.496(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.520(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.490(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg1 Cl1 Mg1 90.89(4) 2_656 . ?
N1 Si1 C1 105.34(12) . . ?
N1 Si1 C4 110.94(12) . . ?
N1 Si1 C7 113.86(11) . . ?
C1 Si1 C4 107.49(13) . . ?
C1 Si1 C7 108.41(12) . . ?
C4 Si1 C7 110.45(13) . . ?
N1 Si2 C10 115.84(12) . . ?
N1 Si2 C14 107.86(12) . . ?
N1 Si2 C15 116.15(12) . . ?
C14 Si2 C10 106.41(13) . . ?
C15 Si2 C10 107.17(13) . . ?
C15 Si2 C14 102.13(13) . . ?
Cl1 Mg1 Cl1 89.11(4) 2_656 . ?
O1 Mg1 Cl1 96.11(6) . . ?
O1 Mg1 Cl1 97.22(6) . 2_656 ?
N1 Mg1 Cl1 117.93(7) . 2_656 ?
N1 Mg1 Cl1 125.71(7) . . ?
N1 Mg1 O1 122.77(9) . . ?
C16 O1 Mg1 123.56(16) . . ?
C16 O1 C19 108.5(2) . . ?
C19 O1 Mg1 125.19(16) . . ?
Si1 N1 Mg1 113.29(11) . . ?
Si2 N1 Si1 133.73(13) . . ?
Si2 N1 Mg1 111.05(11) . . ?
Si1 C1 H1 105.0 . . ?
C2 C1 Si1 111.85(19) . . ?
C2 C1 H1 105.0 . . ?
C3 C1 Si1 118.7(2) . . ?
C3 C1 H1 105.0 . . ?
C3 C1 C2 110.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 105.7 . . ?
C5 C4 Si1 113.59(19) . . ?
C5 C4 H4 105.7 . . ?
C6 C4 Si1 116.5(2) . . ?
C6 C4 H4 105.7 . . ?
C6 C4 C5 108.7(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 106.0 . . ?
C8 C7 Si1 112.24(19) . . ?
C8 C7 H7 106.0 . . ?
C8 C7 C9 109.5(2) . . ?
C9 C7 Si1 116.31(19) . . ?
C9 C7 H7 106.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si2 110.1(2) . . ?
C12 C10 Si2 113.18(19) . . ?
C12 C10 C11 107.6(3) . . ?
C13 C10 Si2 110.1(2) . . ?
C13 C10 C11 108.0(2) . . ?
C13 C10 C12 107.7(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 H16A 110.6 . . ?
O1 C16 H16B 110.6 . . ?
O1 C16 C17 105.8(2) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
C16 C17 C18 102.7(2) . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C17 C18 H18A 111.3 . . ?
C17 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C19 C18 C17 102.5(2) . . ?
C19 C18 H18A 111.3 . . ?
C19 C18 H18B 111.3 . . ?
O1 C19 C18 105.9(2) . . ?
O1 C19 H19A 110.5 . . ?
O1 C19 H19B 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C16 C17 -174.01(17) . . . . ?
Mg1 O1 C19 C18 149.22(18) . . . . ?
O1 C16 C17 C18 30.9(3) . . . . ?
N1 Si1 C1 C2 70.3(2) . . . . ?
N1 Si1 C1 C3 -159.8(2) . . . . ?
N1 Si1 C4 C5 -38.3(2) . . . . ?
N1 Si1 C4 C6 -165.7(2) . . . . ?
C1 Si1 N1 Si2 -120.09(19) . . . . ?
C1 Si1 N1 Mg1 42.28(15) . . . . ?
C1 Si1 C4 C5 -153.0(2) . . . . ?
C1 Si1 C4 C6 79.6(2) . . . . ?
C4 Si1 N1 Si2 123.89(19) . . . . ?
C4 Si1 N1 Mg1 -73.74(16) . . . . ?
C4 Si1 C1 C2 -171.36(19) . . . . ?
C4 Si1 C1 C3 -41.5(3) . . . . ?
C7 Si1 N1 Si2 -1.4(2) . . . . ?
C7 Si1 N1 Mg1 160.92(12) . . . . ?
C7 Si1 C1 C2 -52.0(2) . . . . ?
C7 Si1 C1 C3 77.9(2) . . . . ?
C7 Si1 C4 C5 88.9(2) . . . . ?
C7 Si1 C4 C6 -38.5(3) . . . . ?
C10 Si2 N1 Si1 -101.7(2) . . . . ?
C10 Si2 N1 Mg1 95.61(14) . . . . ?
C14 Si2 N1 Si1 139.19(19) . . . . ?
C14 Si2 N1 Mg1 -23.46(16) . . . . ?
C15 Si2 N1 Si1 25.4(2) . . . . ?
C15 Si2 N1 Mg1 -137.30(13) . . . . ?
C16 O1 C19 C18 -12.5(3) . . . . ?
C16 C17 C18 C19 -37.9(3) . . . . ?
C17 C18 C19 O1 31.3(3) . . . . ?
C19 O1 C16 C17 -11.9(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11 10 -8 0.1401 11.0000 10.0000 -8.0000 0.3679 -0.9437 -0.0243
0 -4 -17 0.0922 -0.0000 -4.0000 -17.0000 0.1732 -0.3732 0.9221
12 -2 1 0.1217 12.0000 -2.0000 1.0000 0.9912 -0.1166 -0.1463
-4 8 12 0.0397 -4.0000 8.0000 12.0000 -0.6570 0.1058 -0.7391
-12 0 -4 0.0943 -12.0000 -0.0000 -4.0000 -0.9020 0.1103 0.3438
1 -9 -14 0.0894 1.0000 -9.0000 -14.0000 0.4763 -0.0649 0.8998
-1 -15 1 0.0468 -1.0000 -15.0000 1.0000 0.6055 0.7431 0.3673
-2 10 -10 0.0820 -2.0000 10.0000 -10.0000 -0.6082 -0.7477 0.2363
5 4 16 0.0791 5.0000 4.0000 16.0000 0.2014 0.2399 -0.9375
-10 -13 3 0.0361 -10.0000 -13.0000 3.0000 -0.1592 0.8977 0.3318

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

data_03
_database_code_depnum_ccdc_archive 'CCDC 1408438'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_manchester_internal_coll_name   xdpm23
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 10s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   15/10/2014
_manchester_internal_process_user FO
_manchester_internal_process_date 16/10/2014
_manchester_internal_solution_user FO
_manchester_internal_solution_date 16/10/2014
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 21/10/2014
_manchester_internal_validation_user IVY
_manchester_internal_validation_date 24/04/2015
_manchester_internal_archive_date 24/04/2015


_refine_special_details          
;
The data was assessed with CrysAlisPro, revealing a non-merohedral 
twin with an occupancy factor of approximately 25%. A file containing
reflection information from both twin components was generated. The 
structure was then refined against this new reflection file, and the 
relative scale factor of the two components was refined, converging 
at a ratio of 0.7552(12):0.2448(12).
;

_audit_creation_date             2014-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H100 Cl2 Mg2 N2 O2 Si4'
_chemical_formula_sum            'C44 H100 Cl2 Mg2 N2 O2 Si4'
_chemical_formula_weight         921.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         '"C44 H100 Cl2 Mg2 N2 O2 Si4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7375(3)
_cell_length_b                   12.4913(4)
_cell_length_c                   20.6451(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.832(3)
_cell_angle_gamma                90
_cell_volume                     2719.68(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9090
_cell_measurement_theta_min      4.1420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7000
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         4.157
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  111.71  248.71   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.8669  109.2094 137

#__ type_ start__ end____ width___ exp.time_
  2 phi    -25.79  333.43   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 106.1694   95.0000   73.8669     -     359

#__ type_ start__ end____ width___ exp.time_
  3 phi     -6.71  171.40   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 154.7097   15.0000   73.8669     -     178

#__ type_ start__ end____ width___ exp.time_
  4 phi     24.86  220.98   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 204.2097  111.0000   73.8669     -     196

#__ type_ start__ end____ width___ exp.time_
  5 phi   -203.07   15.06   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 124.9794  100.5000   73.8669     -     218

#__ type_ start__ end____ width___ exp.time_
  6 omega  260.75  333.75   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000   73.8669    4.2094 73

#__ type_ start__ end____ width___ exp.time_
  7 phi    185.71  332.80   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
  45.0897  -70.0000   73.8669     -     147

#__ type_ start__ end____ width___ exp.time_
  8 phi    -25.79  123.30   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 239.2097  113.0000   73.8669     -     149

#__ type_ start__ end____ width___ exp.time_
  9 phi     95.07  316.21   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 136.8394   95.0000   73.8669     -     221

#__ type_ start__ end____ width___ exp.time_
 10 phi   -205.79   -3.66   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
  91.3697   93.0000   73.8669     -     202
;
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1154018000
_diffrn_orient_matrix_UB_12      -0.0086625000
_diffrn_orient_matrix_UB_13      0.0569755000
_diffrn_orient_matrix_UB_21      -0.0888686000
_diffrn_orient_matrix_UB_22      0.0073362000
_diffrn_orient_matrix_UB_23      0.0504393000
_diffrn_orient_matrix_UB_31      -0.0137747000
_diffrn_orient_matrix_UB_32      -0.1229571000
_diffrn_orient_matrix_UB_33      -0.0009155000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.6873 8706 8750
2 0.3127 8711 8750

_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5649
_reflns_number_total             7000
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+3.9641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1591

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.14073(8) 0.48519(7) 0.05082(4) 0.0202(2) Uani 1 1 d . . . . .
Si1 Si 0.02560(10) 0.74030(7) 0.17010(5) 0.0153(2) Uani 1 1 d . . . . .
Si2 Si -0.23522(10) 0.74850(7) 0.06785(5) 0.0157(2) Uani 1 1 d . . . . .
Mg1 Mg -0.00847(11) 0.63148(10) 0.02839(6) 0.0173(3) Uani 1 1 d . . . . .
O1 O 0.0763(3) 0.7087(2) -0.03927(13) 0.0226(6) Uani 1 1 d . . . . .
N1 N -0.0797(3) 0.7138(3) 0.09787(14) 0.0165(6) Uani 1 1 d . . . . .
C1 C 0.1943(4) 0.7392(3) 0.1517(2) 0.0211(9) Uani 1 1 d . . . . .
H1 H 0.1951 0.6840 0.1181 0.025 Uiso 1 1 calc R . . . .
C2 C 0.3008(4) 0.7092(4) 0.2102(2) 0.0315(10) Uani 1 1 d . . . . .
H2A H 0.3006 0.7587 0.2457 0.047 Uiso 1 1 calc GR . . . .
H2B H 0.3813 0.7122 0.1964 0.047 Uiso 1 1 calc GR . . . .
H2C H 0.2867 0.6380 0.2248 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.2299(4) 0.8444(4) 0.1215(2) 0.0303(9) Uani 1 1 d . . . . .
H3A H 0.1634 0.8648 0.0858 0.045 Uiso 1 1 calc GR . . . .
H3B H 0.3073 0.8347 0.1052 0.045 Uiso 1 1 calc GR . . . .
H3C H 0.2415 0.8994 0.1545 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.0286(4) 0.6345(3) 0.23720(18) 0.0203(8) Uani 1 1 d . . . . .
H4 H 0.1029 0.6508 0.2712 0.024 Uiso 1 1 calc R . . . .
C5 C -0.0858(4) 0.6365(3) 0.27201(19) 0.0263(9) Uani 1 1 d . . . . .
H5A H -0.0943 0.7068 0.2896 0.039 Uiso 1 1 calc GR . . . .
H5B H -0.0733 0.5853 0.3073 0.039 Uiso 1 1 calc GR . . . .
H5C H -0.1613 0.6189 0.2410 0.039 Uiso 1 1 calc GR . . . .
C6 C 0.0496(4) 0.5211(3) 0.2130(2) 0.0244(8) Uani 1 1 d . . . . .
H6A H -0.0216 0.5005 0.1798 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.0582 0.4720 0.2494 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.1253 0.5197 0.1946 0.037 Uiso 1 1 calc GR . . . .
C7 C -0.0033(4) 0.8726(3) 0.21169(19) 0.0217(8) Uani 1 1 d . . . . .
H7 H -0.0889 0.8669 0.2214 0.026 Uiso 1 1 calc R . . . .
C8 C 0.0854(4) 0.8897(4) 0.2794(2) 0.0295(9) Uani 1 1 d . . . . .
H8A H 0.0783 0.8297 0.3075 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.0613 0.9539 0.2994 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.1714 0.8960 0.2731 0.044 Uiso 1 1 calc GR . . . .
C9 C -0.0037(4) 0.9759(3) 0.1708(2) 0.0280(9) Uani 1 1 d . . . . .
H9A H 0.0817 1.0010 0.1739 0.042 Uiso 1 1 calc GR . . . .
H9B H -0.0531 1.0296 0.1876 0.042 Uiso 1 1 calc GR . . . .
H9C H -0.0400 0.9613 0.1255 0.042 Uiso 1 1 calc GR . . . .
C10 C -0.3053(4) 0.8564(3) 0.11652(18) 0.0206(8) Uani 1 1 d . . . . .
H10 H -0.2382 0.9092 0.1305 0.025 Uiso 1 1 calc R . . . .
C11 C -0.4185(4) 0.9175(3) 0.0754(2) 0.0265(9) Uani 1 1 d . . . . .
H11A H -0.3906 0.9554 0.0402 0.040 Uiso 1 1 calc GR . . . .
H11B H -0.4516 0.9675 0.1031 0.040 Uiso 1 1 calc GR . . . .
H11C H -0.4836 0.8675 0.0571 0.040 Uiso 1 1 calc GR . . . .
C12 C -0.3450(4) 0.8142(3) 0.17941(19) 0.0253(8) Uani 1 1 d . . . . .
H12A H -0.4157 0.7664 0.1677 0.038 Uiso 1 1 calc GR . . . .
H12B H -0.3689 0.8732 0.2043 0.038 Uiso 1 1 calc GR . . . .
H12C H -0.2753 0.7766 0.2056 0.038 Uiso 1 1 calc GR . . . .
C13 C -0.3432(4) 0.6248(3) 0.05741(19) 0.0223(8) Uani 1 1 d . . . . .
H13 H -0.3240 0.5866 0.0190 0.027 Uiso 1 1 calc R . . . .
C14 C -0.4864(4) 0.6457(4) 0.0417(2) 0.0294(10) Uani 1 1 d . . . . .
H14A H -0.5129 0.6759 0.0797 0.044 Uiso 1 1 calc GR . . . .
H14B H -0.5304 0.5794 0.0303 0.044 Uiso 1 1 calc GR . . . .
H14C H -0.5057 0.6947 0.0054 0.044 Uiso 1 1 calc GR . . . .
C15 C -0.3150(4) 0.5451(3) 0.1148(2) 0.0287(9) Uani 1 1 d . . . . .
H15A H -0.2260 0.5292 0.1241 0.043 Uiso 1 1 calc GR . . . .
H15B H -0.3621 0.4804 0.1031 0.043 Uiso 1 1 calc GR . . . .
H15C H -0.3393 0.5758 0.1532 0.043 Uiso 1 1 calc GR . . . .
C16 C -0.2325(4) 0.8022(3) -0.01883(19) 0.0236(8) Uani 1 1 d . . . . .
H16 H -0.1800 0.7510 -0.0377 0.028 Uiso 1 1 calc R . . . .
C17 C -0.3573(4) 0.8084(4) -0.0697(2) 0.0347(11) Uani 1 1 d . . . . .
H17A H -0.3959 0.7389 -0.0749 0.052 Uiso 1 1 calc GR . . . .
H17B H -0.3397 0.8322 -0.1113 0.052 Uiso 1 1 calc GR . . . .
H17C H -0.4139 0.8580 -0.0545 0.052 Uiso 1 1 calc GR . . . .
C18 C -0.1607(5) 0.9083(3) -0.0167(2) 0.0306(10) Uani 1 1 d . . . . .
H18A H -0.2060 0.9627 0.0022 0.046 Uiso 1 1 calc GR . . . .
H18B H -0.1535 0.9288 -0.0607 0.046 Uiso 1 1 calc GR . . . .
H18C H -0.0775 0.9001 0.0097 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.0178(4) 0.7361(3) -0.1080(2) 0.0253(9) Uani 1 1 d . . . . .
H19A H -0.0242 0.8051 -0.1099 0.030 Uiso 1 1 calc R . . . .
H19B H -0.0438 0.6823 -0.1266 0.030 Uiso 1 1 calc R . . . .
C20 C 0.1267(5) 0.7393(3) -0.1449(2) 0.0271(10) Uani 1 1 d . . . . .
H20A H 0.1105 0.7898 -0.1812 0.032 Uiso 1 1 calc R . . . .
H20B H 0.1427 0.6692 -0.1617 0.032 Uiso 1 1 calc R . . . .
C21 C 0.2363(4) 0.7756(4) -0.0923(2) 0.0312(10) Uani 1 1 d . . . . .
H21A H 0.2332 0.8521 -0.0848 0.037 Uiso 1 1 calc R . . . .
H21B H 0.3172 0.7575 -0.1040 0.037 Uiso 1 1 calc R . . . .
C22 C 0.2143(4) 0.7128(4) -0.0327(2) 0.0310(10) Uani 1 1 d . . . . .
H22A H 0.2495 0.6413 -0.0327 0.037 Uiso 1 1 calc R . . . .
H22B H 0.2527 0.7487 0.0078 0.037 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
Cl1 Mg1 2.4169(14) . ?
Cl1 Mg1 2.4376(15) 3_565 ?
Si1 Mg1 3.1841(15) . ?
Si1 N1 1.726(3) . ?
Si1 C1 1.920(5) . ?
Si1 C4 1.911(4) . ?
Si1 C7 1.914(4) . ?
Si2 Mg1 3.0779(16) . ?
Si2 N1 1.724(3) . ?
Si2 C10 1.918(4) . ?
Si2 C13 1.919(4) . ?
Si2 C16 1.917(4) . ?
Mg1 Cl1 2.4376(15) 3_565 ?
Mg1 O1 2.046(3) . ?
Mg1 N1 2.028(3) . ?
O1 C19 1.480(5) . ?
O1 C22 1.463(5) . ?
C1 C2 1.545(6) . ?
C1 C3 1.533(6) . ?
C4 C5 1.536(5) . ?
C4 C6 1.533(5) . ?
C7 C8 1.551(5) . ?
C7 C9 1.541(5) . ?
C10 C11 1.547(5) . ?
C10 C12 1.534(5) . ?
C13 C14 1.533(5) . ?
C13 C15 1.534(6) . ?
C16 C17 1.541(5) . ?
C16 C18 1.530(6) . ?
C19 C20 1.511(6) . ?
C20 C21 1.512(7) . ?
C21 C22 1.515(6) . ?

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
Mg1 Cl1 Mg1 92.40(5) . 3_565 ?
N1 Si1 C1 108.48(17) . . ?
N1 Si1 C4 114.38(16) . . ?
N1 Si1 C7 114.71(16) . . ?
C1 Si1 Mg1 76.40(13) . . ?
C4 Si1 Mg1 110.74(12) . . ?
C4 Si1 C1 104.52(18) . . ?
C4 Si1 C7 104.73(17) . . ?
C7 Si1 Mg1 141.29(12) . . ?
C7 Si1 C1 109.48(17) . . ?
N1 Si2 C10 115.94(16) . . ?
N1 Si2 C13 111.22(17) . . ?
N1 Si2 C16 103.87(16) . . ?
C10 Si2 Mg1 151.68(13) . . ?
C10 Si2 C13 109.66(18) . . ?
C13 Si2 Mg1 94.55(12) . . ?
C16 Si2 Mg1 76.54(12) . . ?
C16 Si2 C10 108.64(17) . . ?
C16 Si2 C13 106.97(18) . . ?
Cl1 Mg1 Cl1 87.60(5) . 3_565 ?
Cl1 Mg1 Si1 100.91(5) . . ?
Cl1 Mg1 Si1 145.44(5) 3_565 . ?
Cl1 Mg1 Si2 94.09(5) 3_565 . ?
Cl1 Mg1 Si2 146.85(5) . . ?
Si2 Mg1 Si1 60.93(3) . . ?
O1 Mg1 Cl1 95.83(9) . 3_565 ?
O1 Mg1 Cl1 97.09(9) . . ?
O1 Mg1 Si1 115.91(9) . . ?
O1 Mg1 Si2 115.60(9) . . ?
N1 Mg1 Cl1 121.88(10) . 3_565 ?
N1 Mg1 Cl1 124.92(10) . . ?
N1 Mg1 Si1 29.20(9) . . ?
N1 Mg1 Si2 31.76(9) . . ?
N1 Mg1 O1 121.27(13) . . ?
C19 O1 Mg1 126.9(2) . . ?
C22 O1 Mg1 121.7(2) . . ?
C22 O1 C19 108.7(3) . . ?
Si1 N1 Mg1 115.83(16) . . ?
Si2 N1 Si1 134.07(19) . . ?
Si2 N1 Mg1 109.99(16) . . ?
C2 C1 Si1 115.7(3) . . ?
C3 C1 Si1 113.0(3) . . ?
C3 C1 C2 108.7(3) . . ?
C5 C4 Si1 114.9(3) . . ?
C6 C4 Si1 112.7(3) . . ?
C6 C4 C5 110.4(3) . . ?
C8 C7 Si1 113.5(3) . . ?
C9 C7 Si1 117.5(3) . . ?
C9 C7 C8 108.5(3) . . ?
C11 C10 Si2 113.8(3) . . ?
C12 C10 Si2 113.6(3) . . ?
C12 C10 C11 108.6(3) . . ?
C14 C13 Si2 116.6(3) . . ?
C14 C13 C15 108.5(3) . . ?
C15 C13 Si2 114.1(3) . . ?
C17 C16 Si2 119.3(3) . . ?
C18 C16 Si2 111.9(3) . . ?
C18 C16 C17 110.2(4) . . ?
O1 C19 C20 105.0(3) . . ?
C19 C20 C21 102.6(4) . . ?
C20 C21 C22 102.0(3) . . ?
O1 C22 C21 104.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 Si1 N1 Si2 -175.6(4) . . . . ?
Mg1 Si2 N1 Si1 175.8(4) . . . . ?
Mg1 O1 C19 C20 -152.7(3) . . . . ?
Mg1 O1 C22 C21 179.5(3) . . . . ?
O1 C19 C20 C21 -31.0(4) . . . . ?
C1 Si1 N1 Si2 -151.1(2) . . . . ?
C1 Si1 N1 Mg1 24.5(2) . . . . ?
C4 Si1 N1 Si2 92.7(3) . . . . ?
C4 Si1 N1 Mg1 -91.7(2) . . . . ?
C7 Si1 N1 Si2 -28.4(3) . . . . ?
C7 Si1 N1 Mg1 147.20(18) . . . . ?
C10 Si2 N1 Si1 11.1(3) . . . . ?
C10 Si2 N1 Mg1 -164.63(16) . . . . ?
C13 Si2 N1 Si1 -115.1(3) . . . . ?
C13 Si2 N1 Mg1 69.2(2) . . . . ?
C16 Si2 N1 Si1 130.2(3) . . . . ?
C16 Si2 N1 Mg1 -45.5(2) . . . . ?
C19 O1 C22 C21 16.9(5) . . . . ?
C19 C20 C21 C22 40.8(4) . . . . ?
C20 C21 C22 O1 -35.8(5) . . . . ?
C22 O1 C19 C20 8.9(4) . . . . ?

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

data_05a
_database_code_depnum_ccdc_archive 'CCDC 1408439'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_manchester_internal_coll_name   adpm87
_manchester_internal_coll_client FO/CAPG
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 5.00
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   20/10/14
_manchester_internal_process_user CAPG
_manchester_internal_process_date 21/10/14
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 21/10/14
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 23/02/15
_manchester_internal_validation_user IVY
_manchester_internal_validation_date IVY
_manchester_internal_archive_date 30-07-15

# start Validation Reply Form
_vrf_PLAT910_adpm87              
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         18 Report
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.
;
# end Validation Reply Form

_refine_special_details          
;
Positional disorder was identified around the coordinated THF molecules
O1 C25>C28 and O2 C29>C32. This was modelled over two positions and the 
components refined competitively, converging at a ratio of 0.54(2)0.46(2) and 
0.721(6):0.279(6) respectively. Rigid bond restraints were applied to chemically
 equivalent bonds and further restraints were applied to the anistropic 
displacement parameters of the atoms belonging to both disordered THF molecules.
;


_audit_creation_date             2015-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H76 N2 Na2 O2 Si4'
_chemical_formula_sum            'C32 H76 N2 Na2 O2 Si4'
_chemical_formula_weight         679.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H42 Si2 Na N O C4 H8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8330(8)
_cell_length_b                   11.7764(6)
_cell_length_c                   22.7974(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.418(5)
_cell_angle_gamma                90
_cell_volume                     4243.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3364
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      25.8140
_cell_measurement_theta_min      3.7270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.4047
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.2539
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17411
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.384
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571   77.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4509   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4509   77.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571   77.0000 -180.0000 29
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0014305000
_diffrn_orient_matrix_UB_12      -0.0601736000
_diffrn_orient_matrix_UB_13      -0.0008563000
_diffrn_orient_matrix_UB_21      -0.0410415000
_diffrn_orient_matrix_UB_22      -0.0024710000
_diffrn_orient_matrix_UB_23      0.0108219000
_diffrn_orient_matrix_UB_31      -0.0180888000
_diffrn_orient_matrix_UB_32      0.0008697000
_diffrn_orient_matrix_UB_33      -0.0292191000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5150
_reflns_number_total             7758
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.054
_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)+(0.0626P)²+1.7970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1656

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C25 \\sim O1-C25A \\sim O1-C28A \\sim O1-C28 \\sim O2-C29 \\sim O2-C29A
\\sim O2-C32A \\sim O2-C32
 with sigma of 0.002
 C28A-C27A \\sim C28-C27 \\sim C26-C25A \\sim C26A-C25 \\sim C32-C31 \\sim
C32A-C31A \\sim C30A-C29A ~
 C30-C29
 with sigma of 0.02
 C31A-C30A \\sim C31-C30 \\sim C27A-C26 \\sim C27-C26A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C32 \\sim C32A \\sim O2 \\sim C29A \\sim C29 \\sim C30 \\sim C30A \\sim C31A
\\sim C31: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008
C25A \\sim C25 \\sim C26A \\sim C26 \\sim C27 \\sim C27A \\sim C28 \\sim C28A
\\sim O1: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008
4. Others
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=
 Sof(H28C)=Sof(H28D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(2)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(C26A)=Sof(H26C)=Sof(H26D)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C29A(H29C,H29D),
 C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,H32D), C27A(H27C,H27D), C26A(H26C,
 H26D), C28A(H28C,H28D), C25A(H25C,H25D)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.68535(6) 0.57737(8) 0.29106(4) 0.0251(2) Uani 1 1 d . . . . .
Si2 Si 0.86935(6) 0.56095(8) 0.33511(4) 0.0257(2) Uani 1 1 d . . . . .
Si3 Si 0.81334(6) 0.16919(8) 0.44660(4) 0.0251(2) Uani 1 1 d . . . . .
Si4 Si 0.63942(6) 0.25148(8) 0.47474(4) 0.0258(2) Uani 1 1 d . . . . .
Na1 Na 0.73508(9) 0.31653(11) 0.33386(6) 0.0307(3) Uani 1 1 d . . . . .
Na2 Na 0.75643(8) 0.46768(11) 0.43949(6) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.7149(2) 0.18155(19) 0.25945(10) 0.0502(7) Uani 1 1 d . . . . .
O2 O 0.77959(16) 0.6044(2) 0.51444(11) 0.0424(6) Uani 1 1 d . . . . .
N1 N 0.76637(16) 0.5222(2) 0.33404(11) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.72980(16) 0.2585(2) 0.43839(11) 0.0226(6) Uani 1 1 d . . . . .
C1 C 0.6185(2) 0.6867(3) 0.33011(15) 0.0301(8) Uani 1 1 d . . . . .
C2 C 0.5792(2) 0.6338(3) 0.38305(17) 0.0439(10) Uani 1 1 d . . . . .
H2A H 0.5459 0.5691 0.3706 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.5437 0.6886 0.4007 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.6232 0.6103 0.4112 0.066 Uiso 1 1 calc GR . . . .
C3 C 0.6735(3) 0.7863(3) 0.35110(19) 0.0495(11) Uani 1 1 d . . . . .
H3A H 0.7173 0.7598 0.3786 0.074 Uiso 1 1 calc GR . . . .
H3B H 0.6393 0.8413 0.3698 0.074 Uiso 1 1 calc GR . . . .
H3C H 0.6985 0.8206 0.3181 0.074 Uiso 1 1 calc GR . . . .
C4 C 0.5456(3) 0.7335(4) 0.28917(18) 0.0518(12) Uani 1 1 d . . . . .
H4A H 0.5685 0.7710 0.2563 0.078 Uiso 1 1 calc GR . . . .
H4B H 0.5130 0.7867 0.3104 0.078 Uiso 1 1 calc GR . . . .
H4C H 0.5099 0.6720 0.2754 0.078 Uiso 1 1 calc GR . . . .
C5 C 0.6095(2) 0.4635(3) 0.26317(18) 0.0448(11) Uani 1 1 d . . . . .
H5A H 0.6394 0.4081 0.2415 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.5656 0.4970 0.2380 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.5850 0.4273 0.2958 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.7155(3) 0.6485(4) 0.22106(16) 0.0485(11) Uani 1 1 d . . . . .
H6A H 0.7529 0.7109 0.2305 0.073 Uiso 1 1 calc GR . . . .
H6B H 0.6654 0.6762 0.1999 0.073 Uiso 1 1 calc GR . . . .
H6C H 0.7434 0.5947 0.1972 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.9340(2) 0.4968(3) 0.27321(16) 0.0353(9) Uani 1 1 d . . . . .
C8 C 0.8908(3) 0.3915(3) 0.24681(17) 0.0467(11) Uani 1 1 d . . . . .
H8A H 0.8858 0.3353 0.2769 0.070 Uiso 1 1 calc GR . . . .
H8B H 0.9238 0.3616 0.2164 0.070 Uiso 1 1 calc GR . . . .
H8C H 0.8354 0.4114 0.2305 0.070 Uiso 1 1 calc GR . . . .
C9 C 0.9429(3) 0.5806(4) 0.22259(18) 0.0574(13) Uani 1 1 d . . . . .
H9A H 0.8879 0.6074 0.2089 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.9692 0.5432 0.1910 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.9771 0.6437 0.2361 0.086 Uiso 1 1 calc GR . . . .
C10 C 1.0231(3) 0.4628(5) 0.2969(2) 0.0722(16) Uani 1 1 d . . . . .
H10A H 1.0524 0.5286 0.3125 0.108 Uiso 1 1 calc GR . . . .
H10B H 1.0537 0.4314 0.2656 0.108 Uiso 1 1 calc GR . . . .
H10C H 1.0191 0.4073 0.3274 0.108 Uiso 1 1 calc GR . . . .
C11 C 0.8921(2) 0.7178(3) 0.33501(17) 0.0386(10) Uani 1 1 d . . . . .
H11A H 0.8688 0.7507 0.2991 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.9522 0.7298 0.3382 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.8670 0.7529 0.3678 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.9228(2) 0.5148(3) 0.40776(15) 0.0321(9) Uani 1 1 d . . . . .
H12A H 0.8986 0.5552 0.4392 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.9822 0.5311 0.4079 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.9147 0.4347 0.4129 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.8866(2) 0.1931(3) 0.51676(16) 0.0303(8) Uani 1 1 d . . . . .
C14 C 0.8698(2) 0.3086(3) 0.54398(16) 0.0373(9) Uani 1 1 d . . . . .
H14A H 0.8856 0.3676 0.5177 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.9024 0.3157 0.5807 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.8107 0.3153 0.5507 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.8745(3) 0.1018(3) 0.56397(16) 0.0439(10) Uani 1 1 d . . . . .
H15A H 0.8162 0.1000 0.5734 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.9094 0.1195 0.5986 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.8903 0.0289 0.5492 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.9806(2) 0.1897(4) 0.50277(19) 0.0477(11) Uani 1 1 d . . . . .
H16A H 0.9926 0.1188 0.4842 0.072 Uiso 1 1 calc GR . . . .
H16B H 1.0153 0.1969 0.5385 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.9924 0.2512 0.4769 0.072 Uiso 1 1 calc GR . . . .
C17 C 0.7883(2) 0.0128(3) 0.44530(17) 0.0392(10) Uani 1 1 d . . . . .
H17A H 0.7519 -0.0047 0.4762 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.8398 -0.0299 0.4509 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.7605 -0.0068 0.4081 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.8810(2) 0.1840(3) 0.38142(16) 0.0369(9) Uani 1 1 d . . . . .
H18A H 0.8486 0.1626 0.3462 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.9296 0.1355 0.3867 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.8992 0.2614 0.3782 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.5442(2) 0.1906(4) 0.42974(17) 0.0409(10) Uani 1 1 d . . . . .
C20 C 0.4632(3) 0.2023(5) 0.4624(2) 0.0696(15) Uani 1 1 d . . . . .
H20A H 0.4711 0.1677 0.5005 0.104 Uiso 1 1 calc GR . . . .
H20B H 0.4175 0.1654 0.4404 0.104 Uiso 1 1 calc GR . . . .
H20C H 0.4500 0.2813 0.4669 0.104 Uiso 1 1 calc GR . . . .
C21 C 0.5582(3) 0.0652(4) 0.4170(2) 0.0628(14) Uani 1 1 d . . . . .
H21A H 0.6084 0.0564 0.3959 0.094 Uiso 1 1 calc GR . . . .
H21B H 0.5104 0.0361 0.3938 0.094 Uiso 1 1 calc GR . . . .
H21C H 0.5644 0.0240 0.4534 0.094 Uiso 1 1 calc GR . . . .
C22 C 0.5302(3) 0.2534(4) 0.37134(19) 0.0655(15) Uani 1 1 d . . . . .
H22A H 0.5245 0.3332 0.3786 0.098 Uiso 1 1 calc GR . . . .
H22B H 0.4797 0.2256 0.3508 0.098 Uiso 1 1 calc GR . . . .
H22C H 0.5777 0.2408 0.3479 0.098 Uiso 1 1 calc GR . . . .
C23 C 0.6445(2) 0.1682(3) 0.54569(16) 0.0382(10) Uani 1 1 d . . . . .
H23A H 0.6568 0.0901 0.5377 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.5912 0.1734 0.5634 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.6883 0.1989 0.5721 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.6058(2) 0.3977(3) 0.49806(17) 0.0379(10) Uani 1 1 d . . . . .
H24A H 0.6525 0.4349 0.5188 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.5596 0.3911 0.5233 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.5881 0.4413 0.4639 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.7391(10) 0.1832(11) 0.1993(2) 0.0535(14) Uani 0.469(19) 1 d . . P A 1
H25A H 0.7166 0.2508 0.1797 0.064 Uiso 0.469(19) 1 calc R . P A 1
H25B H 0.8003 0.1854 0.1986 0.064 Uiso 0.469(19) 1 calc R . P A 1
C26 C 0.6762(10) 0.1025(8) 0.1691(5) 0.0569(14) Uani 0.531(19) 1 d . . P A 2
H26A H 0.6993 0.0903 0.1311 0.068 Uiso 0.531(19) 1 calc R . P A 2
H26B H 0.6151 0.1079 0.1638 0.068 Uiso 0.531(19) 1 calc R . P A 2
C27 C 0.6641(12) 0.0146(10) 0.2150(5) 0.0561(14) Uani 0.469(19) 1 d . . P A 1
H27A H 0.6036 0.0109 0.2054 0.067 Uiso 0.469(19) 1 calc R . P A 1
H27B H 0.6864 -0.0621 0.2164 0.067 Uiso 0.469(19) 1 calc R . P A 1
C28 C 0.6808(10) 0.0701(6) 0.2705(6) 0.0535(14) Uani 0.469(19) 1 d . . P A 1
H28A H 0.7210 0.0262 0.2949 0.064 Uiso 0.469(19) 1 calc R . P A 1
H28B H 0.6289 0.0769 0.2908 0.064 Uiso 0.469(19) 1 calc R . P A 1
C29 C 0.8290(4) 0.5907(6) 0.5694(2) 0.0531(12) Uani 0.740(6) 1 d . . P B 1
H29A H 0.8888 0.5858 0.5626 0.064 Uiso 0.740(6) 1 calc R . P B 1
H29B H 0.8124 0.5223 0.5894 0.064 Uiso 0.740(6) 1 calc R . P B 1
C30 C 0.8117(5) 0.6908(5) 0.6041(3) 0.0557(12) Uani 0.740(6) 1 d . . P B 1
H30A H 0.8607 0.7108 0.6295 0.067 Uiso 0.740(6) 1 calc R . P B 1
H30B H 0.7642 0.6772 0.6281 0.067 Uiso 0.740(6) 1 calc R . P B 1
C31 C 0.7916(5) 0.7825(5) 0.5613(2) 0.0482(11) Uani 0.740(6) 1 d . . P B 1
H31A H 0.7450 0.8283 0.5738 0.058 Uiso 0.740(6) 1 calc R . P B 1
H31B H 0.8403 0.8312 0.5574 0.058 Uiso 0.740(6) 1 calc R . P B 1
C32 C 0.7682(4) 0.7254(3) 0.5055(2) 0.0444(11) Uani 0.740(6) 1 d . . P B 1
H32A H 0.7097 0.7418 0.4933 0.053 Uiso 0.740(6) 1 calc R . P B 1
H32B H 0.8038 0.7519 0.4751 0.053 Uiso 0.740(6) 1 calc R . P B 1
C29A C 0.8505(8) 0.6112(16) 0.5574(7) 0.0502(14) Uani 0.260(6) 1 d . . P B 2
H29C H 0.9029 0.6084 0.5375 0.060 Uiso 0.260(6) 1 calc R . P B 2
H29D H 0.8494 0.5464 0.5836 0.060 Uiso 0.260(6) 1 calc R . P B 2
C30A C 0.8478(10) 0.7172(15) 0.5921(8) 0.0492(13) Uani 0.260(6) 1 d . . P B 2
H30C H 0.8895 0.7718 0.5805 0.059 Uiso 0.260(6) 1 calc R . P B 2
H30D H 0.8559 0.7026 0.6340 0.059 Uiso 0.260(6) 1 calc R . P B 2
C31A C 0.7564(10) 0.7571(15) 0.5750(8) 0.0492(13) Uani 0.260(6) 1 d . . P B 2
H31C H 0.7232 0.7549 0.6094 0.059 Uiso 0.260(6) 1 calc R . P B 2
H31D H 0.7578 0.8350 0.5613 0.059 Uiso 0.260(6) 1 calc R . P B 2
C32A C 0.7166(7) 0.6867(12) 0.5295(7) 0.0477(13) Uani 0.260(6) 1 d . . P B 2
H32C H 0.6989 0.7321 0.4955 0.057 Uiso 0.260(6) 1 calc R . P B 2
H32D H 0.6674 0.6488 0.5437 0.057 Uiso 0.260(6) 1 calc R . P B 2
C27A C 0.7037(11) 0.0040(8) 0.2138(4) 0.0574(14) Uani 0.531(19) 1 d . . P A 2
H27C H 0.6617 -0.0561 0.2131 0.069 Uiso 0.531(19) 1 calc R . P A 2
H27D H 0.7579 -0.0281 0.2048 0.069 Uiso 0.531(19) 1 calc R . P A 2
C26A C 0.7074(11) 0.0841(11) 0.1688(5) 0.0575(14) Uani 0.469(19) 1 d . . P A 1
H26C H 0.7533 0.0414 0.1531 0.069 Uiso 0.469(19) 1 calc R . P A 1
H26D H 0.6674 0.1049 0.1368 0.069 Uiso 0.469(19) 1 calc R . P A 1
C28A C 0.7092(10) 0.0605(3) 0.2692(5) 0.0555(14) Uani 0.531(19) 1 d . . P A 2
H28C H 0.7588 0.0344 0.2924 0.067 Uiso 0.531(19) 1 calc R . P A 2
H28D H 0.6595 0.0435 0.2906 0.067 Uiso 0.531(19) 1 calc R . P A 2
C25A C 0.7112(10) 0.2017(9) 0.19676(16) 0.0543(14) Uani 0.531(19) 1 d . . P A 2
H25C H 0.6760 0.2672 0.1870 0.065 Uiso 0.531(19) 1 calc R . P A 2
H25D H 0.7674 0.2159 0.1838 0.065 Uiso 0.531(19) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.697(3) . ?
Si1 C1 1.919(4) . ?
Si1 C5 1.885(4) . ?
Si1 C6 1.889(4) . ?
Si2 N1 1.692(3) . ?
Si2 C7 1.945(4) . ?
Si2 C11 1.882(4) . ?
Si2 C12 1.894(3) . ?
Si3 N2 1.692(3) . ?
Si3 C13 1.940(4) . ?
Si3 C17 1.884(4) . ?
Si3 C18 1.891(4) . ?
Si4 N2 1.698(3) . ?
Si4 C19 1.911(4) . ?
Si4 C23 1.889(4) . ?
Si4 C24 1.888(4) . ?
Na1 O1 2.333(3) . ?
Na1 N1 2.472(3) . ?
Na1 N2 2.485(3) . ?
Na1 C5 3.027(4) . ?
Na1 C18 2.942(4) . ?
Na2 O2 2.361(3) . ?
Na2 N1 2.502(3) . ?
Na2 N2 2.499(3) . ?
Na2 C12 2.828(4) . ?
Na2 C24 2.921(4) . ?
O1 C25 1.447(3) . ?
O1 C28 1.447(3) . ?
O1 C28A 1.447(3) . ?
O1 C25A 1.446(3) . ?
O2 C29 1.446(3) . ?
O2 C32 1.449(3) . ?
O2 C29A 1.448(3) . ?
O2 C32A 1.446(3) . ?
C1 C2 1.524(5) . ?
C1 C3 1.520(5) . ?
C1 C4 1.542(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.522(5) . ?
C7 C9 1.531(5) . ?
C7 C10 1.534(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.526(5) . ?
C13 C15 1.541(5) . ?
C13 C16 1.540(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.528(5) . ?
C19 C21 1.524(6) . ?
C19 C22 1.527(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26A 1.433(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27A 1.588(11) . ?
C26 C25A 1.424(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.435(10) . ?
C27 C26A 1.528(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.455(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.476(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.468(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.481(13) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.548(14) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C32A 1.442(13) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.426(9) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 114.09(14) . . ?
N1 Si1 C5 111.50(16) . . ?
N1 Si1 C6 115.96(16) . . ?
C5 Si1 C1 106.03(17) . . ?
C5 Si1 C6 102.62(19) . . ?
C6 Si1 C1 105.55(17) . . ?
N1 Si2 C7 115.66(15) . . ?
N1 Si2 C11 116.69(15) . . ?
N1 Si2 C12 108.37(14) . . ?
C11 Si2 C7 105.76(17) . . ?
C11 Si2 C12 101.96(17) . . ?
C12 Si2 C7 107.21(16) . . ?
N2 Si3 C13 115.24(14) . . ?
N2 Si3 C17 116.36(16) . . ?
N2 Si3 C18 109.37(15) . . ?
C17 Si3 C13 105.64(16) . . ?
C17 Si3 C18 101.90(17) . . ?
C18 Si3 C13 107.18(16) . . ?
N2 Si4 C19 114.65(15) . . ?
N2 Si4 C23 116.67(15) . . ?
N2 Si4 C24 110.66(14) . . ?
C23 Si4 C19 104.89(17) . . ?
C24 Si4 C19 105.46(18) . . ?
C24 Si4 C23 103.33(17) . . ?
O1 Na1 N1 133.44(10) . . ?
O1 Na1 N2 119.94(9) . . ?
O1 Na1 C5 86.86(11) . . ?
O1 Na1 C18 88.69(11) . . ?
N1 Na1 N2 106.61(10) . . ?
N1 Na1 C5 64.27(9) . . ?
N1 Na1 C18 111.48(11) . . ?
N2 Na1 C5 127.53(11) . . ?
N2 Na1 C18 64.62(10) . . ?
C18 Na1 C5 167.47(12) . . ?
O2 Na2 N1 120.30(10) . . ?
O2 Na2 N2 134.31(10) . . ?
O2 Na2 C12 86.82(10) . . ?
O2 Na2 C24 87.56(11) . . ?
N1 Na2 C12 65.86(9) . . ?
N1 Na2 C24 127.70(11) . . ?
N2 Na2 N1 105.27(10) . . ?
N2 Na2 C12 110.48(10) . . ?
N2 Na2 C24 65.45(10) . . ?
C12 Na2 C24 166.12(12) . . ?
C25 O1 Na1 130.4(5) . . ?
C25 O1 C28 107.4(7) . . ?
C28 O1 Na1 121.9(5) . . ?
C28A O1 Na1 124.5(5) . . ?
C25A O1 Na1 127.1(4) . . ?
C25A O1 C28A 108.3(6) . . ?
C29 O2 Na2 127.1(3) . . ?
C29 O2 C32 106.8(4) . . ?
C32 O2 Na2 123.8(2) . . ?
C29A O2 Na2 127.4(7) . . ?
C32A O2 Na2 123.3(6) . . ?
C32A O2 C29A 108.7(9) . . ?
Si1 N1 Na1 103.29(12) . . ?
Si1 N1 Na2 124.36(13) . . ?
Si2 N1 Si1 126.85(16) . . ?
Si2 N1 Na1 117.22(13) . . ?
Si2 N1 Na2 99.85(12) . . ?
Na1 N1 Na2 74.11(8) . . ?
Si3 N2 Si4 126.28(16) . . ?
Si3 N2 Na1 101.90(12) . . ?
Si3 N2 Na2 118.79(13) . . ?
Si4 N2 Na1 123.98(14) . . ?
Si4 N2 Na2 100.95(12) . . ?
Na1 N2 Na2 73.95(8) . . ?
C2 C1 Si1 110.8(2) . . ?
C2 C1 C4 107.4(3) . . ?
C3 C1 Si1 110.0(3) . . ?
C3 C1 C2 108.6(3) . . ?
C3 C1 C4 108.0(3) . . ?
C4 C1 Si1 111.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 Na1 80.93(13) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
Na1 C5 H5A 63.8 . . ?
Na1 C5 H5B 169.4 . . ?
Na1 C5 H5C 67.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si2 111.1(2) . . ?
C8 C7 C9 106.6(3) . . ?
C8 C7 C10 108.0(4) . . ?
C9 C7 Si2 111.9(3) . . ?
C9 C7 C10 108.0(3) . . ?
C10 C7 Si2 111.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 Na2 84.57(12) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
Na2 C12 H12A 59.0 . . ?
Na2 C12 H12B 164.9 . . ?
Na2 C12 H12C 69.1 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si3 110.7(2) . . ?
C14 C13 C15 107.8(3) . . ?
C14 C13 C16 107.6(3) . . ?
C15 C13 Si3 112.4(2) . . ?
C16 C13 Si3 111.3(3) . . ?
C16 C13 C15 106.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 Na1 82.47(13) . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
Na1 C18 H18A 57.5 . . ?
Na1 C18 H18B 165.5 . . ?
Na1 C18 H18C 72.6 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Si4 111.3(3) . . ?
C21 C19 Si4 110.3(3) . . ?
C21 C19 C20 108.4(3) . . ?
C21 C19 C22 108.6(4) . . ?
C22 C19 Si4 110.8(3) . . ?
C22 C19 C20 107.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 Na2 82.93(12) . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
Na2 C24 H24A 58.0 . . ?
Na2 C24 H24B 165.6 . . ?
Na2 C24 H24C 71.6 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 109.6 . . ?
O1 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C26A C25 O1 110.1(8) . . ?
C26A C25 H25A 109.6 . . ?
C26A C25 H25B 109.6 . . ?
H26A C26 H26B 109.1 . . ?
C27A C26 H26A 111.1 . . ?
C27A C26 H26B 111.1 . . ?
C25A C26 H26A 111.1 . . ?
C25A C26 H26B 111.1 . . ?
C25A C26 C27A 103.3(8) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
C28 C27 C26A 107.3(9) . . ?
C26A C27 H27A 110.3 . . ?
C26A C27 H27B 110.3 . . ?
O1 C28 H28A 110.1 . . ?
O1 C28 H28B 110.1 . . ?
C27 C28 O1 108.1(8) . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
O2 C29 H29A 110.6 . . ?
O2 C29 H29B 110.6 . . ?
O2 C29 C30 105.7(5) . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
C29 C30 C31 105.9(5) . . ?
H30A C30 H30B 108.7 . . ?
C31 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
C30 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 C30 105.7(5) . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
O2 C32 C31 107.7(4) . . ?
O2 C32 H32A 110.2 . . ?
O2 C32 H32B 110.2 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
O2 C29A H29C 109.4 . . ?
O2 C29A H29D 109.4 . . ?
O2 C29A C30A 111.2(12) . . ?
H29C C29A H29D 108.0 . . ?
C30A C29A H29C 109.4 . . ?
C30A C29A H29D 109.4 . . ?
C29A C30A H30C 111.7 . . ?
C29A C30A H30D 111.7 . . ?
C29A C30A C31A 100.2(13) . . ?
H30C C30A H30D 109.5 . . ?
C31A C30A H30C 111.7 . . ?
C31A C30A H30D 111.7 . . ?
C30A C31A H31C 109.3 . . ?
C30A C31A H31D 109.3 . . ?
H31C C31A H31D 108.0 . . ?
C32A C31A C30A 111.6(13) . . ?
C32A C31A H31C 109.3 . . ?
C32A C31A H31D 109.3 . . ?
O2 C32A H32C 110.5 . . ?
O2 C32A H32D 110.5 . . ?
C31A C32A O2 106.2(10) . . ?
C31A C32A H32C 110.5 . . ?
C31A C32A H32D 110.5 . . ?
H32C C32A H32D 108.7 . . ?
C26 C27A H27C 111.1 . . ?
C26 C27A H27D 111.1 . . ?
H27C C27A H27D 109.1 . . ?
C28A C27A C26 103.2(8) . . ?
C28A C27A H27C 111.1 . . ?
C28A C27A H27D 111.1 . . ?
C25 C26A C27 105.1(9) . . ?
C25 C26A H26C 110.7 . . ?
C25 C26A H26D 110.7 . . ?
C27 C26A H26C 110.7 . . ?
C27 C26A H26D 110.7 . . ?
H26C C26A H26D 108.8 . . ?
O1 C28A H28C 109.9 . . ?
O1 C28A H28D 109.9 . . ?
C27A C28A O1 108.9(7) . . ?
C27A C28A H28C 109.9 . . ?
C27A C28A H28D 109.9 . . ?
H28C C28A H28D 108.3 . . ?
O1 C25A H25C 110.3 . . ?
O1 C25A H25D 110.3 . . ?
C26 C25A O1 107.2(7) . . ?
C26 C25A H25C 110.3 . . ?
C26 C25A H25D 110.3 . . ?
H25C C25A H25D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O1 C25 C26A -175.7(7) . . . . ?
Na1 O1 C28 C27 171.2(7) . . . . ?
Na1 O1 C28A C27A -175.4(7) . . . . ?
Na1 O1 C25A C26 -164.9(6) . . . . ?
Na2 O2 C29 C30 -170.4(4) . . . . ?
Na2 O2 C32 C31 -177.9(4) . . . . ?
Na2 O2 C29A C30A 172.7(10) . . . . ?
Na2 O2 C32A C31A -177.4(10) . . . . ?
O1 C25 C26A C27 -2.7(14) . . . . ?
O2 C29 C30 C31 -28.7(7) . . . . ?
O2 C29A C30A C31A 13.1(19) . . . . ?
N1 Si1 C5 Na1 -0.18(15) . . . . ?
N1 Si2 C12 Na2 -9.81(15) . . . . ?
N2 Si3 C18 Na1 -10.65(14) . . . . ?
N2 Si4 C24 Na2 0.69(15) . . . . ?
C1 Si1 N1 Si2 -99.8(2) . . . . ?
C1 Si1 N1 Na1 120.31(15) . . . . ?
C1 Si1 N1 Na2 40.6(2) . . . . ?
C1 Si1 C5 Na1 -124.91(13) . . . . ?
C5 Si1 N1 Si2 140.1(2) . . . . ?
C5 Si1 N1 Na1 0.22(19) . . . . ?
C5 Si1 N1 Na2 -79.5(2) . . . . ?
C6 Si1 N1 Si2 23.1(3) . . . . ?
C6 Si1 N1 Na1 -116.71(17) . . . . ?
C6 Si1 N1 Na2 163.61(18) . . . . ?
C6 Si1 C5 Na1 124.60(15) . . . . ?
C7 Si2 N1 Si1 -80.6(2) . . . . ?
C7 Si2 N1 Na1 54.5(2) . . . . ?
C7 Si2 N1 Na2 131.58(15) . . . . ?
C7 Si2 C12 Na2 -135.30(13) . . . . ?
C11 Si2 N1 Si1 44.7(3) . . . . ?
C11 Si2 N1 Na1 179.83(15) . . . . ?
C11 Si2 N1 Na2 -103.06(16) . . . . ?
C11 Si2 C12 Na2 113.84(14) . . . . ?
C12 Si2 N1 Si1 159.01(19) . . . . ?
C12 Si2 N1 Na1 -65.88(18) . . . . ?
C12 Si2 N1 Na2 11.23(17) . . . . ?
C13 Si3 N2 Si4 -76.7(2) . . . . ?
C13 Si3 N2 Na1 133.59(14) . . . . ?
C13 Si3 N2 Na2 55.52(19) . . . . ?
C13 Si3 C18 Na1 -136.23(12) . . . . ?
C17 Si3 N2 Si4 47.8(3) . . . . ?
C17 Si3 N2 Na1 -101.91(16) . . . . ?
C17 Si3 N2 Na2 -179.99(15) . . . . ?
C17 Si3 C18 Na1 113.06(14) . . . . ?
C18 Si3 N2 Si4 162.49(19) . . . . ?
C18 Si3 N2 Na1 12.81(17) . . . . ?
C18 Si3 N2 Na2 -65.27(19) . . . . ?
C19 Si4 N2 Si3 -103.1(2) . . . . ?
C19 Si4 N2 Na1 40.4(2) . . . . ?
C19 Si4 N2 Na2 118.30(16) . . . . ?
C19 Si4 C24 Na2 -123.84(14) . . . . ?
C23 Si4 N2 Si3 20.1(3) . . . . ?
C23 Si4 N2 Na1 163.54(16) . . . . ?
C23 Si4 N2 Na2 -118.54(15) . . . . ?
C23 Si4 C24 Na2 126.31(14) . . . . ?
C24 Si4 N2 Si3 137.8(2) . . . . ?
C24 Si4 N2 Na1 -78.7(2) . . . . ?
C24 Si4 N2 Na2 -0.81(18) . . . . ?
C25 O1 C28 C27 -14.4(12) . . . . ?
C26 C27A C28A O1 -18.1(12) . . . . ?
C28 O1 C25 C26A 10.5(11) . . . . ?
C28 C27 C26A C25 -6.2(16) . . . . ?
C29 O2 C32 C31 -14.2(6) . . . . ?
C29 C30 C31 C32 19.8(8) . . . . ?
C30 C31 C32 O2 -3.5(8) . . . . ?
C32 O2 C29 C30 26.6(6) . . . . ?
C29A O2 C32A C31A 10.5(17) . . . . ?
C29A C30A C31A C32A -7(2) . . . . ?
C30A C31A C32A O2 -2(2) . . . . ?
C32A O2 C29A C30A -15.6(18) . . . . ?
C27A C26 C25A O1 -28.7(11) . . . . ?
C26A C27 C28 O1 12.7(15) . . . . ?
C28A O1 C25A C26 18.7(10) . . . . ?
C25A O1 C28A C27A 1.1(11) . . . . ?
C25A C26 C27A C28A 28.9(13) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4 12 21 0.1279 -4.0000 12.0000 21.0000 -0.7458 0.3618 -0.5308
12 -13 9 0.1490 12.0000 -13.0000 9.0000 0.7917 -0.3630 -0.4913
-12 12 -12 0.1124 -12.0000 12.0000 -12.0000 -0.7290 0.3330 0.5781
2 -11 -24 0.1858 2.0000 -11.0000 -24.0000 0.6853 -0.3146 0.6555
8 -14 -13 0.1582 8.0000 -14.0000 -13.0000 0.8650 -0.4344 0.2230
18 -8 10 0.1316 18.0000 -8.0000 10.0000 0.4986 -0.6108 -0.6247
-8 8 26 0.1324 -8.0000 8.0000 26.0000 -0.5151 0.5899 -0.6080
9 -8 -26 0.1656 9.0000 -8.0000 -26.0000 0.5165 -0.6310 0.5899
-18 10 1 0.1187 -18.0000 10.0000 1.0000 -0.6283 0.7249 0.3051
-15 5 -20 0.1630 -15.0000 5.0000 -20.0000 -0.3052 0.3868 0.8601
-17 8 -12 0.1300 -17.0000 8.0000 -12.0000 -0.4954 0.5481 0.6651
21 2 9 0.1150 21.0000 2.0000 9.0000 -0.0980 -0.7694 -0.6411
19 3 -18 0.1485 19.0000 3.0000 -18.0000 -0.1379 -0.9820 0.1849
-22 -3 5 0.1065 -22.0000 -3.0000 5.0000 0.1448 0.9644 0.2492
-20 -2 -12 0.1577 -20.0000 -2.0000 -12.0000 0.1020 0.6959 0.7107
-14 -3 26 0.1220 -14.0000 -3.0000 26.0000 0.1382 0.8634 -0.5091
-1 -17 -1 0.1672 -1.0000 -17.0000 -1.0000 1.0224 0.0722 0.0325
-1 16 -7 0.1443 -1.0000 16.0000 -7.0000 -0.9582 -0.0742 0.2365
-16 -8 -14 0.1646 -16.0000 -8.0000 -14.0000 0.4705 0.5249 0.6915
-14 -12 12 0.1039 -14.0000 -12.0000 12.0000 0.6918 0.7341 -0.1078

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

data_05b
_database_code_depnum_ccdc_archive 'CCDC 1408440'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm137
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 80s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   17/02/2015
_manchester_internal_process_user FO
_manchester_internal_process_date 18/02/2015
_manchester_internal_solution_user FO
_manchester_internal_solution_date 18/02/2015
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 23/02/2015
_manchester_internal_validation_user IVY
_manchester_internal_validation_date 24/04/2015
_manchester_internal_archive_date 24/04/2015


# start Validation Reply Form
_vrf_PLAT910_05b                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.
;
# end Validation Reply Form


_audit_creation_date             2015-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H50 N Na O4 Si2'
_chemical_formula_sum            'C20 H50 N Na O4 Si2'
_chemical_formula_weight         447.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 N3 Si3 Th'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8063(10)
_cell_length_b                   16.759(2)
_cell_length_c                   15.6804(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.571(8)
_cell_angle_gamma                90
_cell_volume                     2838.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    150.03(11)
_cell_measurement_theta_max      23.5090
_cell_measurement_theta_min      3.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1787
_diffrn_reflns_av_unetI/netI     0.1922
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17204
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.320
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   15.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.8162   77.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega   -1.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   57.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega    8.00   49.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100  -57.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   97.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   57.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   16.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.8162  -99.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  110.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100  178.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00  110.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100  178.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   -6.00   97.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   57.0000  -90.0000 103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0074573000
_diffrn_orient_matrix_UB_12      -0.0036248000
_diffrn_orient_matrix_UB_13      0.0446194000
_diffrn_orient_matrix_UB_21      0.0600450000
_diffrn_orient_matrix_UB_22      -0.0168614000
_diffrn_orient_matrix_UB_23      0.0043380000
_diffrn_orient_matrix_UB_31      0.0255015000
_diffrn_orient_matrix_UB_32      0.0386632000
_diffrn_orient_matrix_UB_33      0.0060778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2519
_reflns_number_total             5119
_reflns_odcompleteness_completeness 98.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1678
_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:
 C11(H11A,H11B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.34750(10) 0.08392(8) 0.32470(7) 0.0253(3) Uani 1 1 d . . . . .
Si2 Si 0.29810(10) 0.16267(8) 0.15052(7) 0.0229(3) Uani 1 1 d . . . . .
Na3 Na 0.04980(13) 0.12429(10) 0.26923(10) 0.0287(4) Uani 1 1 d . . . . .
O1 O -0.0154(3) 0.26549(19) 0.29499(18) 0.0373(8) Uani 1 1 d . . . . .
O2 O -0.1227(2) 0.1649(2) 0.17673(19) 0.0418(9) Uani 1 1 d . . . . .
O3 O -0.0391(3) -0.01766(19) 0.2630(2) 0.0439(9) Uani 1 1 d . . . . .
O4 O -0.0641(3) 0.0886(2) 0.3948(2) 0.0554(10) Uani 1 1 d . . . . .
N5 N 0.2636(3) 0.1259(2) 0.24562(19) 0.0235(9) Uani 1 1 d . . . . .
C6 C 0.2665(4) 0.0887(3) 0.0599(2) 0.0290(11) Uani 1 1 d . . . . .
C7 C 0.3724(4) 0.1541(3) 0.4205(3) 0.0367(12) Uani 1 1 d . . . . .
C8 C 0.2016(4) 0.2530(3) 0.1231(3) 0.0375(13) Uani 1 1 d . . . . .
H8A H 0.2235 0.2727 0.0681 0.056 Uiso 1 1 calc R . . . .
H8B H 0.1155 0.2386 0.1220 0.056 Uiso 1 1 calc R . . . .
H8C H 0.2164 0.2936 0.1653 0.056 Uiso 1 1 calc R . . . .
C9 C -0.1960(4) 0.1077(3) 0.1307(3) 0.0469(14) Uani 1 1 d . . . . .
H9A H -0.1429 0.0687 0.1058 0.070 Uiso 1 1 calc R . . . .
H9B H -0.2511 0.0817 0.1689 0.070 Uiso 1 1 calc R . . . .
H9C H -0.2434 0.1341 0.0863 0.070 Uiso 1 1 calc R . . . .
C10 C 0.2690(4) -0.0074(3) 0.3674(3) 0.0363(12) Uani 1 1 d . . . . .
H10A H 0.3193 -0.0301 0.4126 0.054 Uiso 1 1 calc R . . . .
H10B H 0.1898 0.0072 0.3889 0.054 Uiso 1 1 calc R . . . .
H10C H 0.2579 -0.0458 0.3224 0.054 Uiso 1 1 calc R . . . .
C11 C -0.1129(4) 0.2930(3) 0.2412(3) 0.0406(13) Uani 1 1 d . . . . .
H11A H -0.0795 0.3180 0.1910 0.049 Uiso 1 1 calc R . . . .
H11B H -0.1612 0.3324 0.2710 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4641(3) 0.1959(3) 0.1395(3) 0.0369(12) Uani 1 1 d . . . . .
H12A H 0.4754 0.2161 0.0830 0.055 Uiso 1 1 calc R . . . .
H12B H 0.4828 0.2371 0.1804 0.055 Uiso 1 1 calc R . . . .
H12C H 0.5184 0.1513 0.1496 0.055 Uiso 1 1 calc R . . . .
C13 C 0.3331(4) 0.0097(3) 0.0791(3) 0.0501(14) Uani 1 1 d . . . . .
H13A H 0.3085 -0.0101 0.1335 0.075 Uiso 1 1 calc R . . . .
H13B H 0.3114 -0.0285 0.0356 0.075 Uiso 1 1 calc R . . . .
H13C H 0.4209 0.0183 0.0802 0.075 Uiso 1 1 calc R . . . .
C14 C 0.4300(5) 0.2324(3) 0.3904(3) 0.0578(16) Uani 1 1 d . . . . .
H14A H 0.5084 0.2215 0.3656 0.087 Uiso 1 1 calc R . . . .
H14B H 0.3758 0.2571 0.3486 0.087 Uiso 1 1 calc R . . . .
H14C H 0.4418 0.2676 0.4382 0.087 Uiso 1 1 calc R . . . .
C15 C 0.0642(4) 0.3302(3) 0.3188(3) 0.0495(14) Uani 1 1 d . . . . .
H15A H 0.1303 0.3109 0.3554 0.074 Uiso 1 1 calc R . . . .
H15B H 0.0980 0.3534 0.2686 0.074 Uiso 1 1 calc R . . . .
H15C H 0.0178 0.3698 0.3485 0.074 Uiso 1 1 calc R . . . .
C16 C 0.1270(4) 0.0717(3) 0.0531(3) 0.0430(14) Uani 1 1 d . . . . .
H16A H 0.0992 0.0520 0.1068 0.064 Uiso 1 1 calc R . . . .
H16B H 0.0835 0.1199 0.0386 0.064 Uiso 1 1 calc R . . . .
H16C H 0.1111 0.0324 0.0096 0.064 Uiso 1 1 calc R . . . .
C17 C -0.1468(4) 0.0276(3) 0.3839(3) 0.0508(15) Uani 1 1 d . . . . .
H17A H -0.2201 0.0477 0.3540 0.061 Uiso 1 1 calc R . . . .
H17B H -0.1716 0.0091 0.4395 0.061 Uiso 1 1 calc R . . . .
C18 C -0.1935(4) 0.2243(3) 0.2153(3) 0.0429(14) Uani 1 1 d . . . . .
H18A H -0.2329 0.2026 0.2650 0.052 Uiso 1 1 calc R . . . .
H18B H -0.2578 0.2425 0.1755 0.052 Uiso 1 1 calc R . . . .
C19 C -0.0985(5) -0.0395(3) 0.3366(3) 0.0613(17) Uani 1 1 d . . . . .
H19A H -0.0407 -0.0687 0.3734 0.074 Uiso 1 1 calc R . . . .
H19B H -0.1662 -0.0752 0.3215 0.074 Uiso 1 1 calc R . . . .
C20 C 0.2472(5) 0.1715(3) 0.4601(3) 0.0555(15) Uani 1 1 d . . . . .
H20A H 0.2110 0.1224 0.4789 0.083 Uiso 1 1 calc R . . . .
H20B H 0.2590 0.2067 0.5079 0.083 Uiso 1 1 calc R . . . .
H20C H 0.1930 0.1961 0.4183 0.083 Uiso 1 1 calc R . . . .
C21 C 0.0022(5) -0.0846(3) 0.2160(3) 0.0587(16) Uani 1 1 d . . . . .
H21A H 0.0426 -0.0665 0.1658 0.088 Uiso 1 1 calc R . . . .
H21B H 0.0594 -0.1151 0.2508 0.088 Uiso 1 1 calc R . . . .
H21C H -0.0674 -0.1173 0.1998 0.088 Uiso 1 1 calc R . . . .
C22 C -0.1056(5) 0.1487(3) 0.4514(3) 0.0550(15) Uani 1 1 d . . . . .
H22A H -0.0441 0.1899 0.4566 0.082 Uiso 1 1 calc R . . . .
H22B H -0.1817 0.1711 0.4293 0.082 Uiso 1 1 calc R . . . .
H22C H -0.1189 0.1256 0.5064 0.082 Uiso 1 1 calc R . . . .
C23 C 0.5072(4) 0.0476(3) 0.2969(3) 0.0398(13) Uani 1 1 d . . . . .
H23A H 0.5470 0.0247 0.3466 0.060 Uiso 1 1 calc R . . . .
H23B H 0.5001 0.0080 0.2528 0.060 Uiso 1 1 calc R . . . .
H23C H 0.5554 0.0917 0.2773 0.060 Uiso 1 1 calc R . . . .
C24 C 0.4589(5) 0.1166(3) 0.4891(3) 0.0637(17) Uani 1 1 d . . . . .
H24A H 0.5378 0.1054 0.4651 0.095 Uiso 1 1 calc R . . . .
H24B H 0.4698 0.1531 0.5359 0.095 Uiso 1 1 calc R . . . .
H24C H 0.4231 0.0679 0.5092 0.095 Uiso 1 1 calc R . . . .
C25 C 0.3062(5) 0.1198(3) -0.0270(3) 0.0545(16) Uani 1 1 d . . . . .
H25A H 0.2648 0.1693 -0.0394 0.082 Uiso 1 1 calc R . . . .
H25B H 0.3941 0.1281 -0.0258 0.082 Uiso 1 1 calc R . . . .
H25C H 0.2846 0.0814 -0.0703 0.082 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
Si1 Na3 3.3779(19) . ?
Si1 N5 1.671(3) . ?
Si1 C7 1.921(4) . ?
Si1 C10 1.881(4) . ?
Si1 C23 1.892(4) . ?
Si2 Na3 3.3693(19) . ?
Si2 N5 1.665(3) . ?
Si2 C6 1.909(4) . ?
Si2 C8 1.881(4) . ?
Si2 C12 1.891(4) . ?
Na3 O1 2.505(4) . ?
Na3 O2 2.428(3) . ?
Na3 O3 2.567(4) . ?
Na3 O4 2.425(3) . ?
Na3 N5 2.350(3) . ?
O1 C11 1.409(5) . ?
O1 C15 1.427(5) . ?
O2 C9 1.428(5) . ?
O2 C18 1.402(5) . ?
O3 C19 1.385(5) . ?
O3 C21 1.421(5) . ?
O4 C17 1.366(5) . ?
O4 C22 1.423(5) . ?
C6 C13 1.532(6) . ?
C6 C16 1.535(5) . ?
C6 C25 1.531(5) . ?
C7 C14 1.531(6) . ?
C7 C20 1.532(6) . ?
C7 C24 1.541(6) . ?
C11 C18 1.493(6) . ?
C17 C19 1.452(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Si1 Na3 39.76(11) . . ?
N5 Si1 C7 112.5(2) . . ?
N5 Si1 C10 111.45(18) . . ?
N5 Si1 C23 116.37(17) . . ?
C7 Si1 Na3 100.98(15) . . ?
C10 Si1 Na3 79.57(14) . . ?
C10 Si1 C7 106.0(2) . . ?
C10 Si1 C23 104.1(2) . . ?
C23 Si1 Na3 150.86(14) . . ?
C23 Si1 C7 105.6(2) . . ?
N5 Si2 Na3 39.95(10) . . ?
N5 Si2 C6 112.72(19) . . ?
N5 Si2 C8 111.45(17) . . ?
N5 Si2 C12 115.26(17) . . ?
C6 Si2 Na3 99.10(13) . . ?
C8 Si2 Na3 80.48(13) . . ?
C8 Si2 C6 105.41(19) . . ?
C8 Si2 C12 105.3(2) . . ?
C12 Si2 Na3 151.46(14) . . ?
C12 Si2 C6 105.92(19) . . ?
Si2 Na3 Si1 54.07(4) . . ?
O1 Na3 Si1 114.69(8) . . ?
O1 Na3 Si2 98.07(8) . . ?
O1 Na3 O3 140.81(11) . . ?
O2 Na3 Si1 156.97(10) . . ?
O2 Na3 Si2 103.09(9) . . ?
O2 Na3 O1 67.45(11) . . ?
O2 Na3 O3 87.53(11) . . ?
O3 Na3 Si1 100.20(9) . . ?
O3 Na3 Si2 117.33(9) . . ?
O4 Na3 Si1 104.04(10) . . ?
O4 Na3 Si2 157.70(11) . . ?
O4 Na3 O1 87.18(12) . . ?
O4 Na3 O2 98.95(12) . . ?
O4 Na3 O3 66.69(11) . . ?
N5 Na3 Si1 27.05(8) . . ?
N5 Na3 Si2 27.06(8) . . ?
N5 Na3 O1 107.25(12) . . ?
N5 Na3 O2 130.15(13) . . ?
N5 Na3 O3 111.93(13) . . ?
N5 Na3 O4 130.83(13) . . ?
C11 O1 Na3 114.9(3) . . ?
C11 O1 C15 110.1(4) . . ?
C15 O1 Na3 126.1(3) . . ?
C9 O2 Na3 121.3(3) . . ?
C18 O2 Na3 111.1(2) . . ?
C18 O2 C9 113.2(3) . . ?
C19 O3 Na3 113.3(3) . . ?
C19 O3 C21 112.5(4) . . ?
C21 O3 Na3 128.9(3) . . ?
C17 O4 Na3 115.4(3) . . ?
C17 O4 C22 113.1(4) . . ?
C22 O4 Na3 120.5(3) . . ?
Si1 N5 Na3 113.19(16) . . ?
Si2 N5 Si1 133.65(19) . . ?
Si2 N5 Na3 112.98(15) . . ?
C13 C6 Si2 110.0(3) . . ?
C13 C6 C16 107.9(4) . . ?
C16 C6 Si2 109.1(3) . . ?
C25 C6 Si2 113.1(3) . . ?
C25 C6 C13 109.1(4) . . ?
C25 C6 C16 107.5(3) . . ?
C14 C7 Si1 109.5(3) . . ?
C14 C7 C24 108.7(4) . . ?
C20 C7 Si1 109.1(3) . . ?
C20 C7 C14 109.5(4) . . ?
C20 C7 C24 108.6(4) . . ?
C24 C7 Si1 111.4(3) . . ?
O1 C11 C18 109.4(4) . . ?
O4 C17 C19 113.6(4) . . ?
O2 C18 C11 110.1(4) . . ?
O3 C19 C17 113.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na3 Si1 N5 Si2 -174.7(4) . . . . ?
Na3 Si2 N5 Si1 174.7(4) . . . . ?
Na3 O1 C11 C18 29.0(4) . . . . ?
Na3 O2 C18 C11 54.9(4) . . . . ?
Na3 O3 C19 C17 26.0(5) . . . . ?
Na3 O4 C17 C19 44.3(6) . . . . ?
O1 C11 C18 O2 -55.9(5) . . . . ?
O4 C17 C19 O3 -47.1(7) . . . . ?
C6 Si2 N5 Si1 98.1(3) . . . . ?
C6 Si2 N5 Na3 -76.5(2) . . . . ?
C7 Si1 N5 Si2 105.5(3) . . . . ?
C7 Si1 N5 Na3 -79.8(2) . . . . ?
C8 Si2 N5 Si1 -143.6(3) . . . . ?
C8 Si2 N5 Na3 41.8(2) . . . . ?
C9 O2 C18 C11 -164.6(4) . . . . ?
C10 Si1 N5 Si2 -135.6(3) . . . . ?
C10 Si1 N5 Na3 39.1(2) . . . . ?
C12 Si2 N5 Si1 -23.6(4) . . . . ?
C12 Si2 N5 Na3 161.70(19) . . . . ?
C15 O1 C11 C18 178.7(4) . . . . ?
C21 O3 C19 C17 -177.3(4) . . . . ?
C22 O4 C17 C19 -171.4(5) . . . . ?
C23 Si1 N5 Si2 -16.5(4) . . . . ?
C23 Si1 N5 Na3 158.2(2) . . . . ?

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

data_06
_database_code_depnum_ccdc_archive 'CCDC 1408441'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm123
_manchester_internal_coll_client CAPG/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 2.500
_manchester_internal_coll_frame_width 1.00
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   30/1/2015
_manchester_internal_process_user CAPG
_manchester_internal_process_date 30/1/2015
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 30/1/2015
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 30/1/2015
_manchester_internal_validation_user IVY
_manchester_internal_validation_date 24/04/2015
_manchester_internal_archive_date 24/04/2015


# start Validation Reply Form
_vrf_PLAT910_06                  
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections
          appeared to be very strong and were treated as overflows.
;
# end Validation Reply Form

_audit_creation_date             2015-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        'bis(tertbutyldimethylsilyl)amido potassium'
_chemical_formula_moiety         'C24 H60 K2 N2 Si4'
_chemical_formula_sum            'C24 H60 K2 N2 Si4'
_chemical_formula_weight         567.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         K(N(SiC6H15)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'
K K 0.2009 0.2494 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4218(7)
_cell_length_b                   9.6732(9)
_cell_length_c                   11.3300(9)
_cell_angle_alpha                90.787(7)
_cell_angle_beta                 98.140(7)
_cell_angle_gamma                110.583(8)
_cell_volume                     853.36(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.1430
_cell_measurement_theta_min      4.0130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5521
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.032
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   50.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.9307   57.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.9464   37.0000   90.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   24.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.9307  -99.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -88.00    3.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.9307  -57.0000  150.0000 91
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0595246000
_diffrn_orient_matrix_UB_12      -0.0316988000
_diffrn_orient_matrix_UB_13      0.0393543000
_diffrn_orient_matrix_UB_21      0.0129492000
_diffrn_orient_matrix_UB_22      0.0717232000
_diffrn_orient_matrix_UB_23      0.0244776000
_diffrn_orient_matrix_UB_31      -0.0677195000
_diffrn_orient_matrix_UB_32      0.0038626000
_diffrn_orient_matrix_UB_33      -0.0432479000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2474
_reflns_number_total             3781
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.09005(10) -0.08125(9) 0.40440(7) 0.0267(2) Uani 1 1 d . . . . .
Si1 Si 0.37080(12) 0.16863(11) 0.65477(8) 0.0192(2) Uani 1 1 d . . . . .
Si2 Si 0.20157(12) -0.15104(11) 0.72003(8) 0.0193(2) Uani 1 1 d . . . . .
N1 N 0.2087(3) 0.0063(3) 0.6532(2) 0.0172(6) Uani 1 1 d . . . . .
C1 C 0.3940(4) 0.3139(4) 0.7793(3) 0.0225(8) Uani 1 1 d . . . . .
C2 C 0.4862(5) 0.2799(4) 0.8976(3) 0.0359(10) Uani 1 1 d . . . . .
H2A H 0.4282 0.1791 0.9144 0.054 Uiso 1 1 calc GR . . . .
H2B H 0.4845 0.3450 0.9618 0.054 Uiso 1 1 calc GR . . . .
H2C H 0.6030 0.2945 0.8900 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.5018(5) 0.4705(4) 0.7499(4) 0.0375(10) Uani 1 1 d . . . . .
H3A H 0.6099 0.4710 0.7315 0.056 Uiso 1 1 calc GR . . . .
H3B H 0.5216 0.5386 0.8175 0.056 Uiso 1 1 calc GR . . . .
H3C H 0.4414 0.4995 0.6823 0.056 Uiso 1 1 calc GR . . . .
C4 C 0.2179(5) 0.3137(4) 0.7994(3) 0.0337(10) Uani 1 1 d . . . . .
H4A H 0.1602 0.3363 0.7271 0.050 Uiso 1 1 calc GR . . . .
H4B H 0.2325 0.3868 0.8622 0.050 Uiso 1 1 calc GR . . . .
H4C H 0.1506 0.2178 0.8215 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.5923(4) 0.1591(4) 0.6581(3) 0.0309(9) Uani 1 1 d . . . . .
H5A H 0.6255 0.1222 0.7322 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.6733 0.2562 0.6510 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.5902 0.0939 0.5927 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.3434(5) 0.2574(4) 0.5091(3) 0.0350(10) Uani 1 1 d . . . . .
H6A H 0.3568 0.1986 0.4449 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.4286 0.3551 0.5140 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.2310 0.2634 0.4947 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.0615(4) -0.2002(4) 0.8451(3) 0.0219(8) Uani 1 1 d . . . . .
C8 C -0.1081(4) -0.1747(4) 0.8112(3) 0.0292(9) Uani 1 1 d . . . . .
H8A H -0.0851 -0.0708 0.8044 0.044 Uiso 1 1 calc GR . . . .
H8B H -0.1789 -0.2094 0.8718 0.044 Uiso 1 1 calc GR . . . .
H8C H -0.1665 -0.2277 0.7361 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.0188(5) -0.3640(4) 0.8714(3) 0.0383(10) Uani 1 1 d . . . . .
H9A H -0.0487 -0.4257 0.8019 0.057 Uiso 1 1 calc GR . . . .
H9B H -0.0450 -0.3851 0.9370 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.1233 -0.3831 0.8918 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.1554(5) -0.1053(4) 0.9608(3) 0.0318(10) Uani 1 1 d . . . . .
H10A H 0.2645 -0.1162 0.9828 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.0876 -0.1370 1.0234 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.1729 -0.0034 0.9485 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.4155(5) -0.1595(4) 0.7882(3) 0.0324(10) Uani 1 1 d . . . . .
H11A H 0.4823 -0.1594 0.7262 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.3973 -0.2484 0.8296 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.4756 -0.0751 0.8435 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.1126(5) -0.3171(4) 0.6066(3) 0.0292(9) Uani 1 1 d . . . . .
H12A H -0.0032 -0.3300 0.5729 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.1142 -0.4043 0.6454 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.1821 -0.3009 0.5442 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 K1 3.4608(13) 2_556 ?
K1 Si1 3.6570(13) . ?
K1 Si1 3.6288(12) 2_556 ?
K1 Si2 3.6996(12) . ?
K1 N1 2.864(3) . ?
K1 N1 2.848(2) 2_556 ?
K1 C4 3.343(4) 2_556 ?
K1 C5 3.188(3) 2_656 ?
K1 C6 3.309(4) . ?
K1 C8 3.482(4) 2_556 ?
K1 C12 3.289(4) . ?
Si1 K1 3.6288(12) 2_556 ?
Si1 N1 1.677(3) . ?
Si1 C1 1.918(3) . ?
Si1 C5 1.895(3) . ?
Si1 C6 1.893(4) . ?
Si2 N1 1.696(3) . ?
Si2 C7 1.929(4) . ?
Si2 C11 1.887(3) . ?
Si2 C12 1.902(3) . ?
N1 K1 2.848(2) 2_556 ?
C1 C2 1.551(4) . ?
C1 C3 1.536(5) . ?
C1 C4 1.531(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 K1 3.343(4) 2_556 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 K1 3.188(3) 2_656 ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.531(4) . ?
C7 C9 1.539(4) . ?
C7 C10 1.533(4) . ?
C8 K1 3.482(4) 2_556 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
K1 K1 Si1 61.23(3) 2_556 . ?
K1 K1 Si1 62.05(3) 2_556 2_556 ?
K1 K1 Si2 67.96(3) 2_556 . ?
K1 K1 C8 94.69(6) 2_556 2_556 ?
Si1 K1 Si1 123.28(2) 2_556 . ?
Si1 K1 Si2 107.44(3) 2_556 . ?
Si1 K1 Si2 49.26(2) . . ?
N1 K1 K1 52.91(5) 2_556 2_556 ?
N1 K1 K1 52.50(5) . 2_556 ?
N1 K1 Si1 108.41(6) 2_556 . ?
N1 K1 Si1 26.40(6) . . ?
N1 K1 Si1 108.79(6) . 2_556 ?
N1 K1 Si1 26.70(6) 2_556 2_556 ?
N1 K1 Si2 116.50(6) 2_556 . ?
N1 K1 Si2 26.20(5) . . ?
N1 K1 N1 105.41(6) 2_556 . ?
N1 K1 C4 65.06(7) 2_556 2_556 ?
N1 K1 C4 146.32(9) . 2_556 ?
N1 K1 C5 154.10(8) 2_556 2_656 ?
N1 K1 C5 98.96(8) . 2_656 ?
N1 K1 C6 55.96(9) . . ?
N1 K1 C6 94.74(8) 2_556 . ?
N1 K1 C8 64.01(8) 2_556 2_556 ?
N1 K1 C8 122.33(8) . 2_556 ?
N1 K1 C12 121.56(9) 2_556 . ?
N1 K1 C12 57.07(8) . . ?
C4 K1 K1 109.97(6) 2_556 2_556 ?
C4 K1 Si1 170.73(6) 2_556 . ?
C4 K1 Si1 48.03(6) 2_556 2_556 ?
C4 K1 Si2 126.40(7) 2_556 . ?
C4 K1 C8 84.02(9) 2_556 2_556 ?
C5 K1 K1 150.36(7) 2_656 2_556 ?
C5 K1 Si1 89.68(7) 2_656 . ?
C5 K1 Si1 146.58(7) 2_656 2_556 ?
C5 K1 Si2 89.30(7) 2_656 . ?
C5 K1 C4 98.71(8) 2_656 2_556 ?
C5 K1 C6 91.65(10) 2_656 . ?
C5 K1 C8 95.57(9) 2_656 2_556 ?
C5 K1 C12 79.26(9) 2_656 . ?
C6 K1 K1 66.72(7) . 2_556 ?
C6 K1 Si1 119.12(7) . 2_556 ?
C6 K1 Si1 31.02(6) . . ?
C6 K1 Si2 80.25(6) . . ?
C6 K1 C4 151.17(9) . 2_556 ?
C6 K1 C8 68.18(9) . 2_556 ?
C8 K1 Si1 85.25(6) 2_556 2_556 ?
C8 K1 Si1 99.18(7) 2_556 . ?
C8 K1 Si2 148.14(7) 2_556 . ?
C12 K1 K1 88.91(6) . 2_556 ?
C12 K1 Si1 78.79(6) . . ?
C12 K1 Si1 100.23(7) . 2_556 ?
C12 K1 Si2 30.88(6) . . ?
C12 K1 C4 98.80(9) . 2_556 ?
C12 K1 C6 109.58(9) . . ?
C12 K1 C8 174.41(8) . 2_556 ?
K1 Si1 K1 56.72(2) 2_556 . ?
N1 Si1 K1 49.39(9) . . ?
N1 Si1 K1 49.72(8) . 2_556 ?
N1 Si1 C1 116.05(15) . . ?
N1 Si1 C5 116.20(15) . . ?
N1 Si1 C6 109.75(16) . . ?
C1 Si1 K1 146.90(10) . . ?
C1 Si1 K1 90.78(10) . 2_556 ?
C5 Si1 K1 162.58(12) . 2_556 ?
C5 Si1 K1 106.99(11) . . ?
C5 Si1 C1 105.98(15) . . ?
C6 Si1 K1 77.91(12) . 2_556 ?
C6 Si1 K1 64.29(13) . . ?
C6 Si1 C1 106.08(16) . . ?
C6 Si1 C5 101.36(17) . . ?
N1 Si2 K1 48.21(9) . . ?
N1 Si2 C7 115.35(13) . . ?
N1 Si2 C11 115.84(16) . . ?
N1 Si2 C12 110.72(15) . . ?
C7 Si2 K1 130.15(10) . . ?
C11 Si2 K1 124.57(12) . . ?
C11 Si2 C7 105.12(15) . . ?
C11 Si2 C12 102.70(15) . . ?
C12 Si2 K1 62.54(11) . . ?
C12 Si2 C7 105.91(16) . . ?
K1 N1 K1 74.59(6) 2_556 . ?
Si1 N1 K1 104.22(12) . . ?
Si1 N1 K1 103.58(11) . 2_556 ?
Si1 N1 Si2 130.75(16) . . ?
Si2 N1 K1 121.65(14) . 2_556 ?
Si2 N1 K1 105.59(11) . . ?
C2 C1 Si1 109.8(2) . . ?
C3 C1 Si1 111.6(2) . . ?
C3 C1 C2 107.4(3) . . ?
C4 C1 Si1 110.9(2) . . ?
C4 C1 C2 108.6(3) . . ?
C4 C1 C3 108.3(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
K1 C4 H4A 51.5 2_556 . ?
K1 C4 H4B 140.1 2_556 . ?
K1 C4 H4C 60.7 2_556 . ?
C1 C4 K1 110.08(19) . 2_556 ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
K1 C5 H5A 79.7 2_656 . ?
K1 C5 H5B 79.1 2_656 . ?
K1 C5 H5C 53.8 2_656 . ?
Si1 C5 K1 163.31(17) . 2_656 ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
K1 C6 H6A 52.3 . . ?
K1 C6 H6B 160.9 . . ?
K1 C6 H6C 76.1 . . ?
Si1 C6 K1 84.68(14) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si2 111.9(2) . . ?
C8 C7 C9 107.9(3) . . ?
C8 C7 C10 107.5(3) . . ?
C9 C7 Si2 110.5(2) . . ?
C10 C7 Si2 110.8(2) . . ?
C10 C7 C9 108.1(3) . . ?
K1 C8 H8A 39.3 2_556 . ?
K1 C8 H8B 133.9 2_556 . ?
K1 C8 H8C 71.7 2_556 . ?
C7 C8 K1 113.2(2) . 2_556 ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
K1 C12 H12A 67.0 . . ?
K1 C12 H12B 163.4 . . ?
K1 C12 H12C 59.4 . . ?
Si2 C12 K1 86.58(12) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 Si1 N1 K1 -77.24(9) . . . 2_556 ?
K1 Si1 N1 K1 77.24(9) 2_556 . . . ?
K1 Si1 N1 Si2 -157.0(3) 2_556 . . . ?
K1 Si1 N1 Si2 125.8(2) . . . . ?
K1 Si1 C5 K1 22.7(10) 2_556 . . 2_656 ?
K1 Si1 C5 K1 3.3(7) . . . 2_656 ?
K1 Si1 C6 K1 -58.68(5) 2_556 . . . ?
K1 Si2 N1 K1 81.25(13) . . . 2_556 ?
K1 Si2 N1 Si1 -125.2(2) . . . . ?
Si1 C1 C4 K1 -5.2(3) . . . 2_556 ?
Si2 C7 C8 K1 -23.5(3) . . . 2_556 ?
N1 Si1 C5 K1 55.8(7) . . . 2_656 ?
N1 Si1 C6 K1 -19.88(13) . . . . ?
C1 Si1 N1 K1 144.00(12) . . . . ?
C1 Si1 N1 K1 66.77(15) . . . 2_556 ?
C1 Si1 N1 Si2 -90.2(2) . . . . ?
C1 Si1 C5 K1 -173.7(6) . . . 2_656 ?
C1 Si1 C6 K1 -145.97(12) . . . . ?
C2 C1 C4 K1 -125.9(2) . . . 2_556 ?
C3 C1 C4 K1 117.6(2) . . . 2_556 ?
C5 Si1 N1 K1 -167.64(13) . . . 2_556 ?
C5 Si1 N1 K1 -90.40(15) . . . . ?
C5 Si1 N1 Si2 35.4(3) . . . . ?
C5 Si1 C6 K1 103.53(13) . . . . ?
C6 Si1 N1 K1 -53.43(15) . . . 2_556 ?
C6 Si1 N1 K1 23.81(16) . . . . ?
C6 Si1 N1 Si2 149.6(2) . . . . ?
C6 Si1 C5 K1 -63.1(7) . . . 2_656 ?
C7 Si2 N1 K1 -41.00(19) . . . 2_556 ?
C7 Si2 N1 K1 -122.25(14) . . . . ?
C7 Si2 N1 Si1 112.5(2) . . . . ?
C9 C7 C8 K1 -145.3(2) . . . 2_556 ?
C10 C7 C8 K1 98.4(3) . . . 2_556 ?
C11 Si2 N1 K1 114.38(15) . . . . ?
C11 Si2 N1 K1 -164.37(14) . . . 2_556 ?
C11 Si2 N1 Si1 -10.9(3) . . . . ?
C12 Si2 N1 K1 -2.01(16) . . . . ?
C12 Si2 N1 K1 79.24(17) . . . 2_556 ?
C12 Si2 N1 Si1 -127.2(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'From fomblin on microscope slide.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_07a
_database_code_depnum_ccdc_archive 'CCDC 1408442'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm142
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 2.5s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   05/03/2015
_manchester_internal_process_user FO
_manchester_internal_process_date 07/03/2015
_manchester_internal_solution_user FO
_manchester_internal_solution_date 07/03/2015
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 07/03/2015
_manchester_internal_validation_user IVY
_manchester_internal_validation_date 25/04/2015
_manchester_internal_archive_date 25/04/2015

# start Validation Reply Form
_vrf_PLAT049_07a                 
;
PROBLEM: Calculated Density less than 1.0 gcm-3 ......... 0.9991 Check
RESPONSE: The model is complete and in the correct symmetry.
;
# end Validation Reply Form



_refine_special_details          
;
Hydrogen atoms were placed in calculated positions refined 
using idealized geometries (riding model) 
and assigned fixed isotropic displacement parameters
;

_audit_creation_date             2015-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H66 Mg2 N2 Si4'
_chemical_formula_sum            'C26 H66 Mg2 N2 Si4'
_chemical_formula_weight         567.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 N Si2 Mg'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7791(8)
_cell_length_b                   9.6400(9)
_cell_length_c                   13.4373(11)
_cell_angle_alpha                94.746(7)
_cell_angle_beta                 94.148(7)
_cell_angle_gamma                109.082(9)
_cell_volume                     943.75(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1262
_cell_measurement_temperature    150.01(11)
_cell_measurement_theta_max      24.5210
_cell_measurement_theta_min      3.8990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.4298
_exptl_crystal_size_mid          0.1688
_exptl_crystal_size_min          0.0932
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6732
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_temperature      150.01(11)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   81.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   77.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8601 -178.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   57.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   15.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -77.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega  -91.00    2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -19.0000   30.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0280754000
_diffrn_orient_matrix_UB_12      0.0370882000
_diffrn_orient_matrix_UB_13      -0.0425397000
_diffrn_orient_matrix_UB_21      -0.0665613000
_diffrn_orient_matrix_UB_22      -0.0584047000
_diffrn_orient_matrix_UB_23      -0.0315656000
_diffrn_orient_matrix_UB_31      -0.0647670000
_diffrn_orient_matrix_UB_32      0.0367863000
_diffrn_orient_matrix_UB_33      0.0055796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2157
_reflns_number_total             3448
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1416
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H13B-H13A
 1.56 with sigma of 0.02
 H13A-H13C
 1.56 with sigma of 0.02
 C13-H13B = C13-H13A = C13-H13C
 0.96 with sigma of 0.02
 H13C-H13B
 1.56 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.83588(12) 0.09999(11) 0.26628(7) 0.0228(3) Uani 1 1 d . . . . .
Si2 Si 0.67961(13) -0.24316(11) 0.22321(8) 0.0298(3) Uani 1 1 d . . . . .
Mg1 Mg 0.57614(15) -0.02445(14) 0.08709(9) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.6897(3) -0.0658(3) 0.21073(19) 0.0226(7) Uani 1 1 d . . . . .
C1 C 0.8464(5) 0.2355(4) 0.1702(3) 0.0370(10) Uani 1 1 d . . . . .
H1A H 0.8931 0.2046 0.1113 0.055 Uiso 1 1 calc GR . . . .
H1B H 0.9255 0.3321 0.1982 0.055 Uiso 1 1 calc GR . . . .
H1C H 0.7259 0.2384 0.1525 0.055 Uiso 1 1 calc GR . . . .
C2 C 1.0757(4) 0.1037(4) 0.2978(3) 0.0396(11) Uani 1 1 d . . . . .
H2A H 1.0764 0.0343 0.3450 0.059 Uiso 1 1 calc GR . . . .
H2B H 1.1504 0.2011 0.3268 0.059 Uiso 1 1 calc GR . . . .
H2C H 1.1233 0.0775 0.2378 0.059 Uiso 1 1 calc GR . . . .
C3 C 0.7557(4) 0.1744(4) 0.3821(3) 0.0243(8) Uani 1 1 d . . . . .
C4 C 0.7493(5) 0.0750(4) 0.4646(3) 0.0349(10) Uani 1 1 d . . . . .
H4A H 0.6640 -0.0218 0.4423 0.052 Uiso 1 1 calc GR . . . .
H4B H 0.7112 0.1154 0.5234 0.052 Uiso 1 1 calc GR . . . .
H4C H 0.8687 0.0687 0.4804 0.052 Uiso 1 1 calc GR . . . .
C5 C 0.8860(5) 0.3308(4) 0.4213(3) 0.0485(12) Uani 1 1 d . . . . .
H5A H 1.0077 0.3284 0.4354 0.073 Uiso 1 1 calc GR . . . .
H5B H 0.8462 0.3652 0.4817 0.073 Uiso 1 1 calc GR . . . .
H5C H 0.8854 0.3964 0.3714 0.073 Uiso 1 1 calc GR . . . .
C6 C 0.5620(4) 0.1805(4) 0.3581(3) 0.0400(11) Uani 1 1 d . . . . .
H6A H 0.5635 0.2452 0.3074 0.060 Uiso 1 1 calc GR . . . .
H6B H 0.5223 0.2168 0.4178 0.060 Uiso 1 1 calc GR . . . .
H6C H 0.4795 0.0832 0.3342 0.060 Uiso 1 1 calc GR . . . .
C7 C 0.7702(6) -0.2756(5) 0.3494(3) 0.0615(15) Uani 1 1 d . . . . .
H7A H 0.8968 -0.2159 0.3637 0.092 Uiso 1 1 calc GR . . . .
H7B H 0.7584 -0.3780 0.3490 0.092 Uiso 1 1 calc GR . . . .
H7C H 0.7017 -0.2496 0.4001 0.092 Uiso 1 1 calc GR . . . .
C8 C 0.8150(5) -0.3063(4) 0.1302(3) 0.0467(12) Uani 1 1 d . . . . .
H8A H 0.7604 -0.3092 0.0633 0.070 Uiso 1 1 calc GR . . . .
H8B H 0.8155 -0.4031 0.1417 0.070 Uiso 1 1 calc GR . . . .
H8C H 0.9384 -0.2387 0.1380 0.070 Uiso 1 1 calc GR . . . .
C9 C 0.4308(5) -0.3691(4) 0.1961(3) 0.0306(9) Uani 1 1 d . . . . .
C10 C 0.4186(5) -0.5326(4) 0.1866(4) 0.0556(13) Uani 1 1 d . . . . .
H10A H 0.4836 -0.5517 0.1320 0.083 Uiso 1 1 calc GR . . . .
H10B H 0.2927 -0.5945 0.1741 0.083 Uiso 1 1 calc GR . . . .
H10C H 0.4720 -0.5533 0.2479 0.083 Uiso 1 1 calc GR . . . .
C11 C 0.3207(5) -0.3406(5) 0.2795(3) 0.0653(15) Uani 1 1 d . . . . .
H11A H 0.3689 -0.3627 0.3417 0.098 Uiso 1 1 calc GR . . . .
H11B H 0.1951 -0.4024 0.2639 0.098 Uiso 1 1 calc GR . . . .
H11C H 0.3284 -0.2388 0.2855 0.098 Uiso 1 1 calc GR . . . .
C12 C 0.3437(5) -0.3418(4) 0.0970(3) 0.0449(12) Uani 1 1 d . . . . .
H12A H 0.3273 -0.2472 0.1048 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.2271 -0.4176 0.0788 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.4221 -0.3435 0.0452 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.3383(5) 0.0531(4) 0.0645(3) 0.0302(9) Uani 1 1 d D . . . .
H13A H 0.212(3) -0.008(3) 0.046(2) 0.045 Uiso 1 1 d DR . . . .
H13B H 0.353(4) 0.053(3) 0.1369(13) 0.045 Uiso 1 1 d DR . . . .
H13C H 0.345(4) 0.1525(19) 0.056(2) 0.045 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Mg1 2.9246(13) . ?
Si1 N1 1.702(3) . ?
Si1 C1 1.899(4) . ?
Si1 C2 1.871(3) . ?
Si1 C3 1.890(3) . ?
Si2 Mg1 3.1582(16) . ?
Si2 N1 1.709(3) . ?
Si2 C7 1.879(4) . ?
Si2 C8 1.878(4) . ?
Si2 C9 1.908(3) . ?
Mg1 Mg1 2.692(2) 2_655 ?
Mg1 N1 1.956(3) . ?
Mg1 C13 2.212(4) 2_655 ?
Mg1 C13 2.221(4) . ?
Mg1 H13B 2.22(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.517(5) . ?
C3 C5 1.540(5) . ?
C3 C6 1.539(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.541(5) . ?
C9 C11 1.519(5) . ?
C9 C12 1.531(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 Mg1 2.212(4) 2_655 ?
C13 H13A 0.969(16) . ?
C13 H13B 0.972(16) . ?
C13 H13C 0.959(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 Mg1 40.03(9) . . ?
N1 Si1 C1 105.82(14) . . ?
N1 Si1 C2 114.34(15) . . ?
N1 Si1 C3 114.10(14) . . ?
C1 Si1 Mg1 66.33(10) . . ?
C2 Si1 Mg1 131.71(12) . . ?
C2 Si1 C1 106.62(17) . . ?
C2 Si1 C3 108.63(15) . . ?
C3 Si1 Mg1 119.25(10) . . ?
C3 Si1 C1 106.76(17) . . ?
N1 Si2 Mg1 32.85(8) . . ?
N1 Si2 C7 115.76(16) . . ?
N1 Si2 C8 110.67(17) . . ?
N1 Si2 C9 108.61(14) . . ?
C7 Si2 Mg1 148.30(14) . . ?
C7 Si2 C9 107.9(2) . . ?
C8 Si2 Mg1 95.20(14) . . ?
C8 Si2 C7 105.65(19) . . ?
C8 Si2 C9 107.91(16) . . ?
C9 Si2 Mg1 87.31(12) . . ?
Si1 Mg1 Si2 61.48(3) . . ?
Si1 Mg1 H13B 97.3(5) . . ?
Si2 Mg1 H13B 114.7(5) . . ?
Mg1 Mg1 Si1 147.26(8) 2_655 . ?
Mg1 Mg1 Si2 149.88(7) 2_655 . ?
Mg1 Mg1 H13B 77.7(4) 2_655 . ?
N1 Mg1 Si1 34.02(8) . . ?
N1 Mg1 Si2 28.28(8) . . ?
N1 Mg1 Mg1 177.77(11) . 2_655 ?
N1 Mg1 C13 129.50(13) . . ?
N1 Mg1 C13 125.28(13) . 2_655 ?
N1 Mg1 H13B 104.3(4) . . ?
C13 Mg1 Si1 118.42(10) . . ?
C13 Mg1 Si1 123.09(10) 2_655 . ?
C13 Mg1 Si2 109.75(11) 2_655 . ?
C13 Mg1 Si2 135.40(12) . . ?
C13 Mg1 Mg1 52.45(10) . 2_655 ?
C13 Mg1 Mg1 52.75(10) 2_655 2_655 ?
C13 Mg1 C13 105.20(12) 2_655 . ?
C13 Mg1 H13B 25.3(4) . . ?
C13 Mg1 H13B 130.5(4) 2_655 . ?
Si1 N1 Si2 132.02(15) . . ?
Si1 N1 Mg1 105.95(15) . . ?
Si2 N1 Mg1 118.87(14) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 110.4(2) . . ?
C4 C3 C5 108.6(3) . . ?
C4 C3 C6 108.0(3) . . ?
C5 C3 Si1 110.6(3) . . ?
C6 C3 Si1 110.4(2) . . ?
C6 C3 C5 108.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si2 110.5(2) . . ?
C11 C9 Si2 110.3(2) . . ?
C11 C9 C10 109.4(4) . . ?
C11 C9 C12 108.2(3) . . ?
C12 C9 Si2 111.0(3) . . ?
C12 C9 C10 107.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Mg1 C13 Mg1 74.80(12) 2_655 . ?
Mg1 C13 H13A 95.2(18) 2_655 . ?
Mg1 C13 H13A 126.6(18) . . ?
Mg1 C13 H13B 152.2(19) 2_655 . ?
Mg1 C13 H13B 77.4(19) . . ?
Mg1 C13 H13C 125.3(19) . . ?
Mg1 C13 H13C 90(2) 2_655 . ?
H13A C13 H13B 102.8(19) . . ?
H13A C13 H13C 107(2) . . ?
H13B C13 H13C 104.2(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 Si1 N1 Si2 159.0(3) . . . . ?
Mg1 Si1 C3 C4 110.1(2) . . . . ?
Mg1 Si1 C3 C5 -129.8(2) . . . . ?
Mg1 Si1 C3 C6 -9.2(3) . . . . ?
Mg1 Si2 N1 Si1 -156.8(3) . . . . ?
N1 Si1 C3 C4 65.4(2) . . . . ?
N1 Si1 C3 C5 -174.5(2) . . . . ?
N1 Si1 C3 C6 -53.9(3) . . . . ?
C1 Si1 N1 Si2 149.3(2) . . . . ?
C1 Si1 N1 Mg1 -9.62(19) . . . . ?
C1 Si1 C3 C4 -178.1(2) . . . . ?
C1 Si1 C3 C5 -57.9(3) . . . . ?
C1 Si1 C3 C6 62.6(3) . . . . ?
C2 Si1 N1 Si2 32.3(3) . . . . ?
C2 Si1 N1 Mg1 -126.65(16) . . . . ?
C2 Si1 C3 C4 -63.5(3) . . . . ?
C2 Si1 C3 C5 56.7(3) . . . . ?
C2 Si1 C3 C6 177.2(3) . . . . ?
C3 Si1 N1 Si2 -93.6(2) . . . . ?
C3 Si1 N1 Mg1 107.44(16) . . . . ?
C7 Si2 N1 Si1 29.4(3) . . . . ?
C7 Si2 N1 Mg1 -173.8(2) . . . . ?
C8 Si2 N1 Si1 -90.7(2) . . . . ?
C8 Si2 N1 Mg1 66.1(2) . . . . ?
C9 Si2 N1 Si1 151.0(2) . . . . ?
C9 Si2 N1 Mg1 -52.2(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10 1 6 0.1113 -10.0000 1.0000 6.0000 -0.4989 0.4178 0.7179
0 -13 4 0.2200 0.0000 -13.0000 4.0000 -0.6523 0.6330 -0.4559
10 1 -6 0.0361 10.0000 1.0000 -6.0000 0.5731 -0.5346 -0.6444
-9 10 5 0.1741 -9.0000 10.0000 5.0000 -0.0945 -0.1428 0.9787
-1 2 18 0.0720 -1.0000 2.0000 18.0000 -0.7196 -0.6184 0.2388
2 -3 -18 0.0171 2.0000 -3.0000 -18.0000 0.7106 0.6103 -0.3403
-10 1 -4 0.1068 -10.0000 1.0000 -4.0000 -0.0735 0.7335 0.6621
9 1 6 0.0441 9.0000 1.0000 6.0000 0.0345 -0.8468 -0.5126
-6 -7 -8 0.1284 -6.0000 -7.0000 -8.0000 -0.0878 1.0607 0.0865
2 10 8 0.1185 2.0000 10.0000 8.0000 0.0867 -0.9697 0.2830
1 12 -8 0.1234 1.0000 12.0000 -8.0000 0.8135 -0.5149 0.3320
-9 -1 9 0.1229 -9.0000 -1.0000 9.0000 -0.6726 0.3734 0.5963
1 7 -17 0.0659 1.0000 7.0000 -17.0000 1.0109 0.0612 0.0979
-6 0 16 0.1116 -6.0000 -0.0000 16.0000 -0.8491 -0.1057 0.4779
1 -8 16 0.1793 1.0000 -8.0000 16.0000 -0.9493 -0.1044 -0.2698
-3 1 -18 0.0297 -3.0000 1.0000 -18.0000 0.7186 0.7095 0.1307

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

data_07b
_database_code_depnum_ccdc_archive 'CCDC 1408443'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm143
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 1s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   05/03/2015
_manchester_internal_process_user FO
_manchester_internal_process_date 07/03/2015
_manchester_internal_solution_user FO
_manchester_internal_solution_date 07/03/2015
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 07/03/2015
_manchester_internal_validation_user IVY
_manchester_internal_validation_date 24/04/2015
_manchester_internal_archive_date 24/04/2015


# start Validation Reply Form
_vrf_PLAT910_07b                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.
;
# end Validation Reply Form


_audit_creation_date             2015-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H43 Mg N O2 Si2'
_chemical_formula_sum            'C17 H43 Mg N O2 Si2'
_chemical_formula_weight         374.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 N Si2 Mg'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7728(4)
_cell_length_b                   9.8848(4)
_cell_length_c                   16.9636(10)
_cell_angle_alpha                87.573(4)
_cell_angle_beta                 79.144(5)
_cell_angle_gamma                70.342(4)
_cell_volume                     1205.13(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3964
_cell_measurement_temperature    150.02(13)
_cell_measurement_theta_max      28.2100
_cell_measurement_theta_min      4.1070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.5559
_exptl_crystal_size_mid          0.4558
_exptl_crystal_size_min          0.3141
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8612
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         3.320
_diffrn_ambient_temperature      150.02(13)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -57.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -57.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   57.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   -9.00   34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   77.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   77.0000 -150.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0388593000
_diffrn_orient_matrix_UB_12      0.0158832000
_diffrn_orient_matrix_UB_13      0.0315928000
_diffrn_orient_matrix_UB_21      0.0652565000
_diffrn_orient_matrix_UB_22      0.0209356000
_diffrn_orient_matrix_UB_23      -0.0284599000
_diffrn_orient_matrix_UB_31      -0.0628829000
_diffrn_orient_matrix_UB_32      0.0715433000
_diffrn_orient_matrix_UB_33      0.0023446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3710
_reflns_number_total             4402
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.050
_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)+(0.0392P)²+0.3726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1019
_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:
 C15(H15A,H15B), C16(H16A,H16B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,
 H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.13914(7) 0.29377(5) 0.82773(3) 0.02003(15) Uani 1 1 d . . . . .
Si2 Si 0.23560(8) 0.24756(5) 0.64542(3) 0.02078(15) Uani 1 1 d . . . . .
Mg1 Mg 0.20807(9) -0.01225(6) 0.76472(4) 0.02246(17) Uani 1 1 d . . . . .
O1 O 0.43559(19) -0.14494(14) 0.68141(8) 0.0272(3) Uani 1 1 d . . . . .
O2 O 0.3983(2) -0.12547(14) 0.83946(8) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.2065(2) 0.19135(15) 0.74203(9) 0.0183(4) Uani 1 1 d . . . . .
C1 C -0.0422(3) 0.4744(2) 0.82254(13) 0.0340(5) Uani 1 1 d . . . . .
H1A H 0.0148 0.5385 0.7935 0.051 Uiso 1 1 calc GR . . . .
H1B H -0.0986 0.5123 0.8759 0.051 Uiso 1 1 calc GR . . . .
H1C H -0.1355 0.4646 0.7955 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.0244(3) 0.2019(2) 0.91073(12) 0.0339(5) Uani 1 1 d . . . . .
H2A H -0.0671 0.1730 0.8918 0.051 Uiso 1 1 calc GR . . . .
H2B H -0.0345 0.2672 0.9558 0.051 Uiso 1 1 calc GR . . . .
H2C H 0.1166 0.1188 0.9268 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.3385(3) 0.3241(2) 0.86696(12) 0.0257(5) Uani 1 1 d . . . . .
C4 C 0.4269(4) 0.4156(3) 0.80958(15) 0.0522(7) Uani 1 1 d . . . . .
H4A H 0.4768 0.3669 0.7583 0.078 Uiso 1 1 calc GR . . . .
H4B H 0.5251 0.4307 0.8310 0.078 Uiso 1 1 calc GR . . . .
H4C H 0.3345 0.5066 0.8034 0.078 Uiso 1 1 calc GR . . . .
C5 C 0.2691(3) 0.4029(3) 0.94868(13) 0.0422(6) Uani 1 1 d . . . . .
H5A H 0.1743 0.4933 0.9438 0.063 Uiso 1 1 calc GR . . . .
H5B H 0.3707 0.4194 0.9664 0.063 Uiso 1 1 calc GR . . . .
H5C H 0.2187 0.3454 0.9870 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.4872(3) 0.1815(3) 0.87631(16) 0.0489(7) Uani 1 1 d . . . . .
H6A H 0.4353 0.1250 0.9148 0.073 Uiso 1 1 calc GR . . . .
H6B H 0.5880 0.1984 0.8946 0.073 Uiso 1 1 calc GR . . . .
H6C H 0.5325 0.1308 0.8255 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.2278(4) 0.4394(2) 0.63156(14) 0.0392(6) Uani 1 1 d . . . . .
H7A H 0.1089 0.5028 0.6576 0.059 Uiso 1 1 calc GR . . . .
H7B H 0.2466 0.4593 0.5753 0.059 Uiso 1 1 calc GR . . . .
H7C H 0.3240 0.4540 0.6547 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.4694(3) 0.1419(2) 0.58635(12) 0.0321(5) Uani 1 1 d . . . . .
H8A H 0.5646 0.1422 0.6151 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.4884 0.1848 0.5350 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.4748 0.0448 0.5788 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.0523(3) 0.2282(2) 0.59036(12) 0.0271(5) Uani 1 1 d . . . . .
C10 C -0.1394(3) 0.3350(3) 0.62566(16) 0.0514(7) Uani 1 1 d . . . . .
H10A H -0.1726 0.3150 0.6812 0.077 Uiso 1 1 calc GR . . . .
H10B H -0.2302 0.3259 0.5969 0.077 Uiso 1 1 calc GR . . . .
H10C H -0.1354 0.4311 0.6210 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.0415(4) 0.0763(3) 0.59782(14) 0.0420(6) Uani 1 1 d . . . . .
H11A H 0.1619 0.0077 0.5780 0.063 Uiso 1 1 calc GR . . . .
H11B H -0.0460 0.0676 0.5670 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.0021 0.0582 0.6532 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.0972(3) 0.2573(3) 0.50070(13) 0.0412(6) Uani 1 1 d . . . . .
H12A H 0.1067 0.3517 0.4941 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.0001 0.2514 0.4749 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.2131 0.1872 0.4769 0.062 Uiso 1 1 calc GR . . . .
C13 C -0.0024(3) -0.1072(2) 0.79311(15) 0.0397(6) Uani 1 1 d . . . . .
H13A H -0.1220 -0.0342 0.7964 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.0055 -0.1539 0.8438 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.0141 -0.1767 0.7520 0.060 Uiso 1 1 calc GR . . . .
C14 C 0.4314(3) -0.2778(2) 0.65192(14) 0.0380(6) Uani 1 1 d . . . . .
H14A H 0.5343 -0.3155 0.6085 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.3170 -0.2608 0.6331 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.4399 -0.3457 0.6944 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.5983(3) -0.1597(2) 0.71439(13) 0.0343(5) Uani 1 1 d . . . . .
H15A H 0.6168 -0.0675 0.7145 0.041 Uiso 1 1 calc R . . . .
H15B H 0.7066 -0.2266 0.6813 0.041 Uiso 1 1 calc R . . . .
C16 C 0.5771(3) -0.2131(2) 0.79818(13) 0.0343(5) Uani 1 1 d . . . . .
H16A H 0.5849 -0.3131 0.7979 0.041 Uiso 1 1 calc R . . . .
H16B H 0.6742 -0.2049 0.8242 0.041 Uiso 1 1 calc R . . . .
C17 C 0.3528(4) -0.1773(3) 0.91802(14) 0.0517(7) Uani 1 1 d . . . . .
H17A H 0.3697 -0.2778 0.9144 0.078 Uiso 1 1 calc GR . . . .
H17B H 0.2256 -0.1254 0.9408 0.078 Uiso 1 1 calc GR . . . .
H17C H 0.4325 -0.1635 0.9515 0.078 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Mg1 3.0900(8) . ?
Si1 N1 1.7011(15) . ?
Si1 C1 1.877(2) . ?
Si1 C2 1.888(2) . ?
Si1 C3 1.911(2) . ?
Si2 Mg1 3.2409(8) . ?
Si2 N1 1.7069(16) . ?
Si2 C7 1.883(2) . ?
Si2 C8 1.877(2) . ?
Si2 C9 1.908(2) . ?
Mg1 O1 2.1213(14) . ?
Mg1 O2 2.1259(16) . ?
Mg1 N1 2.0293(15) . ?
Mg1 C13 2.118(2) . ?
Mg1 C15 2.865(2) . ?
O1 C14 1.437(2) . ?
O1 C15 1.438(3) . ?
O2 C16 1.431(2) . ?
O2 C17 1.432(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.526(3) . ?
C3 C5 1.532(3) . ?
C3 C6 1.518(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.534(3) . ?
C9 C11 1.531(3) . ?
C9 C12 1.533(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.494(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 115.05(9) . . ?
N1 Si1 C2 109.49(8) . . ?
N1 Si1 C3 114.36(8) . . ?
C1 Si1 Mg1 135.00(8) . . ?
C1 Si1 C2 103.76(10) . . ?
C1 Si1 C3 107.38(10) . . ?
C2 Si1 Mg1 73.16(7) . . ?
C2 Si1 C3 105.91(10) . . ?
C3 Si1 Mg1 116.72(6) . . ?
N1 Si2 C7 116.42(9) . . ?
N1 Si2 C8 111.59(9) . . ?
N1 Si2 C9 111.86(9) . . ?
C7 Si2 Mg1 149.22(7) . . ?
C7 Si2 C9 105.52(10) . . ?
C8 Si2 Mg1 94.50(7) . . ?
C8 Si2 C7 103.29(10) . . ?
C8 Si2 C9 107.42(9) . . ?
C9 Si2 Mg1 92.50(7) . . ?
Si1 Mg1 Si2 57.706(17) . . ?
O1 Mg1 Si1 129.07(4) . . ?
O1 Mg1 Si2 85.57(4) . . ?
O1 Mg1 O2 77.21(6) . . ?
O1 Mg1 C15 28.92(6) . . ?
O2 Mg1 Si1 97.30(4) . . ?
O2 Mg1 Si2 127.62(5) . . ?
O2 Mg1 C15 53.58(6) . . ?
N1 Mg1 Si1 30.80(4) . . ?
N1 Mg1 Si2 27.12(4) . . ?
N1 Mg1 O1 105.35(6) . . ?
N1 Mg1 O2 113.74(7) . . ?
N1 Mg1 C13 133.97(8) . . ?
N1 Mg1 C15 98.41(6) . . ?
C13 Mg1 Si1 120.31(7) . . ?
C13 Mg1 Si2 130.31(8) . . ?
C13 Mg1 O1 110.22(8) . . ?
C13 Mg1 O2 102.03(8) . . ?
C13 Mg1 C15 126.58(8) . . ?
C15 Mg1 Si1 110.34(5) . . ?
C15 Mg1 Si2 90.06(5) . . ?
C14 O1 Mg1 120.61(12) . . ?
C14 O1 C15 113.89(17) . . ?
C15 O1 Mg1 105.59(11) . . ?
C16 O2 Mg1 115.44(12) . . ?
C16 O2 C17 111.63(17) . . ?
C17 O2 Mg1 126.58(15) . . ?
Si1 N1 Si2 127.60(9) . . ?
Si1 N1 Mg1 111.55(8) . . ?
Si2 N1 Mg1 120.07(8) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 110.98(16) . . ?
C4 C3 C5 107.46(18) . . ?
C5 C3 Si1 110.97(14) . . ?
C6 C3 Si1 110.34(14) . . ?
C6 C3 C4 108.5(2) . . ?
C6 C3 C5 108.44(19) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si2 110.11(14) . . ?
C11 C9 Si2 111.11(15) . . ?
C11 C9 C10 108.4(2) . . ?
C11 C9 C12 107.57(17) . . ?
C12 C9 Si2 111.15(15) . . ?
C12 C9 C10 108.42(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Mg1 C13 H13A 109.5 . . ?
Mg1 C13 H13B 109.5 . . ?
Mg1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Mg1 C15 H15A 88.1 . . ?
Mg1 C15 H15B 154.7 . . ?
O1 C15 Mg1 45.50(8) . . ?
O1 C15 H15A 109.6 . . ?
O1 C15 H15B 109.6 . . ?
O1 C15 C16 110.37(17) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 Mg1 81.53(12) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
O2 C16 C15 106.51(17) . . ?
O2 C16 H16A 110.4 . . ?
O2 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 Si1 N1 Si2 169.79(18) . . . . ?
Mg1 Si2 N1 Si1 -169.02(19) . . . . ?
Mg1 O1 C15 C16 54.19(18) . . . . ?
Mg1 O2 C16 C15 19.2(2) . . . . ?
Mg1 C15 C16 O2 -12.85(14) . . . . ?
O1 C15 C16 O2 -48.6(2) . . . . ?
C1 Si1 N1 Si2 37.57(16) . . . . ?
C1 Si1 N1 Mg1 -132.22(10) . . . . ?
C2 Si1 N1 Si2 153.92(12) . . . . ?
C2 Si1 N1 Mg1 -15.87(13) . . . . ?
C3 Si1 N1 Si2 -87.43(14) . . . . ?
C3 Si1 N1 Mg1 102.78(10) . . . . ?
C7 Si2 N1 Si1 10.03(17) . . . . ?
C7 Si2 N1 Mg1 179.05(11) . . . . ?
C8 Si2 N1 Si1 128.24(12) . . . . ?
C8 Si2 N1 Mg1 -62.74(12) . . . . ?
C9 Si2 N1 Si1 -111.38(12) . . . . ?
C9 Si2 N1 Mg1 57.64(12) . . . . ?
C14 O1 C15 Mg1 -134.58(17) . . . . ?
C14 O1 C15 C16 -80.4(2) . . . . ?
C17 O2 C16 C15 173.15(19) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8 5 3 0.2370 -8.0000 5.0000 2.9999 -0.1367 -0.5028 0.8678
-9 -8 8 0.2573 -9.0000 -8.0000 8.0000 -0.2241 -0.9825 0.0124
4 -11 1 0.2147 4.0000 -11.0000 1.0001 0.0123 0.0023 -1.0362
9 7 -8 0.1647 9.0000 7.0000 -8.0000 0.2082 0.9615 -0.0839
-4 11 0 0.2377 -4.0000 11.0000 -0.0001 0.0193 -0.0307 1.0385
1 0 24 0.1213 1.0001 0.0001 23.9996 0.7971 -0.6178 -0.0066
-1 -1 -24 0.1747 -1.0001 -1.0001 -23.9996 -0.8130 0.5968 -0.0649
1 -5 -21 0.1679 0.9999 -5.0001 -20.9996 -0.7040 0.5582 -0.4698
3 -5 21 0.1305 3.0000 -5.0000 20.9997 0.7006 -0.5066 -0.4971
-4 -3 -23 0.2278 -4.0001 -3.0001 -22.9996 -0.9297 0.3307 -0.0170
-1 -9 -18 0.1915 -1.0001 -9.0001 -17.9996 -0.7505 0.2586 -0.6232
3 5 23 0.1893 3.0001 5.0001 22.9996 0.9226 -0.3541 0.2230
-5 1 -22 0.2623 -5.0001 0.9999 -21.9997 -0.8734 0.3208 0.3344
10 1 14 0.1982 10.0001 1.0001 13.9998 0.8468 0.2751 -0.5245
9 8 16 0.2067 9.0001 8.0001 15.9997 0.9823 0.2995 0.0439
3 13 10 0.2621 3.0001 13.0001 9.9997 0.6390 0.1833 0.7649
6 14 -1 0.2419 6.0001 14.0000 -1.0002 0.4239 0.7131 0.6220
-6 5 12 0.2237 -6.0000 5.0000 11.9998 0.2254 -0.6284 0.7631
-5 -6 18 0.1379 -5.0000 -6.0000 17.9998 0.2791 -0.9642 -0.0726

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

data_08
_database_code_depnum_ccdc_archive 'CCDC 1408444'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm141
_manchester_internal_coll_client CAPG/AS
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 5s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG/FO
_manchester_internal_coll_date   8/10/14
_manchester_internal_process_user CAPG
_manchester_internal_process_date 8/10/14
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 8/10/14
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 8/10/2014
_manchester_internal_validation_user IVY
_manchester_internal_validation_date 24/04/2015
_manchester_internal_archive_date 24/04/2015

_refine_special_details          
;
Hydrogen atoms were placed in calculated positions refined 
using idealized geometries (riding model) 
and assigned fixed isotropic displacement parameters
;

_audit_creation_date             2015-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H78 Mg2 N2 Si4'
_chemical_formula_sum            'C32 H78 Mg2 N2 Si4'
_chemical_formula_weight         651.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 N Si2 Mg'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3413(7)
_cell_length_b                   9.1521(6)
_cell_length_c                   14.4572(10)
_cell_angle_alpha                76.250(6)
_cell_angle_beta                 80.293(6)
_cell_angle_gamma                84.415(6)
_cell_volume                     1054.79(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2539
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.1500
_cell_measurement_theta_min      3.7210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.4001
_exptl_crystal_size_mid          0.2104
_exptl_crystal_size_min          0.2072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6587
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.293
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   53.00   1.0000    1.8700
omega____ theta____ kappa____ phi______ frames
    -      -17.7663   37.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00    5.00   1.0000    1.8700
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -37.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   47.00   1.0000    1.8700
omega____ theta____ kappa____ phi______ frames
    -      -17.7663   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   61.00   1.0000    1.8700
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega  -86.00    7.00   1.0000    1.8700
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -77.0000    0.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0859328000
_diffrn_orient_matrix_UB_12      0.0021803000
_diffrn_orient_matrix_UB_13      -0.0056622000
_diffrn_orient_matrix_UB_21      -0.0057276000
_diffrn_orient_matrix_UB_22      0.0767195000
_diffrn_orient_matrix_UB_23      -0.0247475000
_diffrn_orient_matrix_UB_31      -0.0072088000
_diffrn_orient_matrix_UB_32      0.0223235000
_diffrn_orient_matrix_UB_33      0.0443379000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3074
_reflns_number_total             3843
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+0.2740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1123

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-H16B = C16-H16C = C16-H16A
 0.96 with sigma of 0.02
 H16B-H16A
 1.56 with sigma of 0.02
 H16A-H16C
 1.56 with sigma of 0.02
 H16C-H16B
 1.56 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.43571(8) 0.90457(7) 0.28222(4) 0.02015(17) Uani 1 1 d . . . . .
Si2 Si 0.59749(7) 0.63757(7) 0.19081(4) 0.01797(17) Uani 1 1 d . . . . .
Mg1 Mg 0.50343(10) 0.58554(9) 0.40890(5) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.5074(2) 0.7232(2) 0.28153(11) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.5620(3) 0.9964(3) 0.34651(16) 0.0322(6) Uani 1 1 d . . . . .
H1A H 0.5475 0.9484 0.4138 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.5280 1.1014 0.3387 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.6749 0.9863 0.3198 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.4304(3) 1.0328(3) 0.16077(16) 0.0320(6) Uani 1 1 d . . . . .
H2A H 0.5398 1.0489 0.1284 0.048 Uiso 1 1 calc GR . . . .
H2B H 0.3758 1.1275 0.1681 0.048 Uiso 1 1 calc GR . . . .
H2C H 0.3730 0.9877 0.1235 0.048 Uiso 1 1 calc GR . . . .
C3 C 0.2197(3) 0.9071(3) 0.35194(16) 0.0274(5) Uani 1 1 d . . . . .
C4 C 0.2104(3) 0.7934(3) 0.44965(19) 0.0514(8) Uani 1 1 d . . . . .
H4A H 0.2286 0.6929 0.4393 0.077 Uiso 1 1 calc GR . . . .
H4B H 0.1047 0.8041 0.4865 0.077 Uiso 1 1 calc GR . . . .
H4C H 0.2922 0.8122 0.4841 0.077 Uiso 1 1 calc GR . . . .
C5 C 0.1642(3) 1.0633(3) 0.3713(2) 0.0463(7) Uani 1 1 d . . . . .
H5A H 0.2275 1.0853 0.4155 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.0510 1.0645 0.3987 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.1793 1.1380 0.3119 0.069 Uiso 1 1 calc GR . . . .
C6 C 0.0995(3) 0.8648(4) 0.2948(2) 0.0528(9) Uani 1 1 d . . . . .
H6A H 0.0978 0.9388 0.2354 0.079 Uiso 1 1 calc GR . . . .
H6B H -0.0075 0.8614 0.3319 0.079 Uiso 1 1 calc GR . . . .
H6C H 0.1329 0.7678 0.2812 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.7260(3) 0.7661(3) 0.08881(14) 0.0246(5) Uani 1 1 d . . . . .
H7 H 0.6484 0.8405 0.0569 0.030 Uiso 1 1 calc R . . . .
C8 C 0.8449(3) 0.8584(3) 0.11866(17) 0.0391(7) Uani 1 1 d . . . . .
H8A H 0.7904 0.9012 0.1709 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.8821 0.9377 0.0649 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.9364 0.7939 0.1388 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.8166(3) 0.6877(3) 0.01036(16) 0.0373(7) Uani 1 1 d . . . . .
H9A H 0.9030 0.6207 0.0353 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.8615 0.7621 -0.0442 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.7420 0.6313 -0.0090 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.7229(3) 0.4658(3) 0.25195(15) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.6514 0.4172 0.3098 0.030 Uiso 1 1 calc R . . . .
C11 C 0.7769(3) 0.3440(3) 0.19439(18) 0.0368(6) Uani 1 1 d . . . . .
H11A H 0.6834 0.3125 0.1753 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.8288 0.2592 0.2337 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.8522 0.3842 0.1381 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.8711(3) 0.5079(3) 0.28745(18) 0.0394(7) Uani 1 1 d . . . . .
H12A H 0.9533 0.5415 0.2334 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.9138 0.4215 0.3302 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.8392 0.5873 0.3211 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.4443(3) 0.5601(3) 0.13393(14) 0.0223(5) Uani 1 1 d . . . . .
H13 H 0.5063 0.5013 0.0899 0.027 Uiso 1 1 calc R . . . .
C14 C 0.3407(3) 0.6826(3) 0.07460(16) 0.0312(6) Uani 1 1 d . . . . .
H14A H 0.2796 0.7438 0.1154 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.2670 0.6365 0.0474 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.4105 0.7445 0.0237 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.3324(3) 0.4526(3) 0.20953(15) 0.0279(6) Uani 1 1 d . . . . .
H15A H 0.3971 0.3701 0.2422 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.2580 0.4146 0.1783 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.2722 0.5058 0.2553 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.3640(3) 0.3800(3) 0.47691(16) 0.0319(6) Uani 1 1 d D . . . .
H16A H 0.286(2) 0.334(3) 0.5295(12) 0.048 Uiso 1 1 d DR . . . .
H16B H 0.422(3) 0.296(2) 0.4530(15) 0.048 Uiso 1 1 d DR . . . .
H16C H 0.298(3) 0.432(2) 0.4300(14) 0.048 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Mg1 3.1120(10) . ?
Si1 N1 1.7103(19) . ?
Si1 C1 1.885(2) . ?
Si1 C2 1.870(2) . ?
Si1 C3 1.911(2) . ?
Si2 Mg1 3.0511(9) . ?
Si2 N1 1.7150(17) . ?
Si2 C7 1.896(2) . ?
Si2 C10 1.918(2) . ?
Si2 C13 1.903(2) . ?
Mg1 Mg1 2.7200(14) 2_666 ?
Mg1 N1 1.9658(18) . ?
Mg1 C16 2.241(3) . ?
Mg1 H16C 2.25(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.538(3) . ?
C3 C5 1.535(3) . ?
C3 C6 1.531(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.537(3) . ?
C7 C9 1.538(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.534(3) . ?
C10 C12 1.531(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.531(3) . ?
C13 C15 1.535(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 Mg1 2.231(2) 2_666 ?
C16 H16A 0.956(14) . ?
C16 H16B 0.967(15) . ?
C16 H16C 0.953(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 Mg1 34.76(5) . . ?
N1 Si1 C1 111.33(11) . . ?
N1 Si1 C2 115.32(10) . . ?
N1 Si1 C3 110.16(9) . . ?
C1 Si1 Mg1 92.69(8) . . ?
C1 Si1 C3 105.84(11) . . ?
C2 Si1 Mg1 150.00(8) . . ?
C2 Si1 C1 106.23(11) . . ?
C2 Si1 C3 107.45(11) . . ?
C3 Si1 Mg1 88.80(8) . . ?
N1 Si2 Mg1 36.74(6) . . ?
N1 Si2 C7 113.69(10) . . ?
N1 Si2 C10 105.35(9) . . ?
N1 Si2 C13 112.95(9) . . ?
C7 Si2 Mg1 139.16(7) . . ?
C7 Si2 C10 112.26(10) . . ?
C7 Si2 C13 106.50(9) . . ?
C10 Si2 Mg1 70.56(7) . . ?
C13 Si2 Mg1 111.71(6) . . ?
C13 Si2 C10 105.93(10) . . ?
Si1 Mg1 H16C 113.3(4) . . ?
Si2 Mg1 Si1 61.15(2) . . ?
Si2 Mg1 H16C 99.4(5) . . ?
Mg1 Mg1 Si1 145.99(5) 2_666 . ?
Mg1 Mg1 Si2 152.59(5) 2_666 . ?
Mg1 Mg1 H16C 74.8(4) 2_666 . ?
N1 Mg1 Si1 29.74(5) . . ?
N1 Mg1 Si2 31.46(5) . . ?
N1 Mg1 Mg1 175.50(8) . 2_666 ?
N1 Mg1 C16 130.90(9) . . ?
N1 Mg1 H16C 107.9(4) . . ?
C16 Mg1 Si1 136.97(8) . . ?
C16 Mg1 Si2 114.52(7) . . ?
C16 Mg1 Mg1 52.38(6) . 2_666 ?
C16 Mg1 H16C 24.5(4) . . ?
Si1 N1 Si2 132.51(10) . . ?
Si1 N1 Mg1 115.50(9) . . ?
Si2 N1 Mg1 111.80(10) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 110.68(17) . . ?
C5 C3 Si1 111.58(16) . . ?
C5 C3 C4 107.8(2) . . ?
C6 C3 Si1 110.25(16) . . ?
C6 C3 C4 108.2(2) . . ?
C6 C3 C5 108.2(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7 105.4 . . ?
C8 C7 Si2 116.00(14) . . ?
C8 C7 H7 105.4 . . ?
C8 C7 C9 109.50(19) . . ?
C9 C7 Si2 114.14(17) . . ?
C9 C7 H7 105.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 105.9 . . ?
C11 C10 Si2 116.27(16) . . ?
C11 C10 H10 105.9 . . ?
C12 C10 Si2 113.15(17) . . ?
C12 C10 H10 105.9 . . ?
C12 C10 C11 109.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 107.2 . . ?
C14 C13 Si2 113.54(16) . . ?
C14 C13 H13 107.2 . . ?
C14 C13 C15 109.54(19) . . ?
C15 C13 Si2 111.71(14) . . ?
C15 C13 H13 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Mg1 C16 Mg1 74.93(8) 2_666 . ?
Mg1 C16 H16A 84.8(14) 2_666 . ?
Mg1 C16 H16A 145.5(14) . . ?
Mg1 C16 H16B 106.2(15) 2_666 . ?
Mg1 C16 H16B 107.7(14) . . ?
Mg1 C16 H16C 78.5(14) . . ?
Mg1 C16 H16C 142.3(15) 2_666 . ?
H16A C16 H16B 104.6(16) . . ?
H16A C16 H16C 103.3(17) . . ?
H16B C16 H16C 107.1(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 Si1 N1 Si2 -174.5(2) . . . . ?
Mg1 Si2 N1 Si1 174.7(2) . . . . ?
Mg1 Si2 C7 C8 13.5(3) . . . . ?
Mg1 Si2 C7 C9 142.25(14) . . . . ?
N1 Si2 C7 C8 47.4(2) . . . . ?
N1 Si2 C7 C9 176.09(16) . . . . ?
C1 Si1 N1 Si2 -112.82(15) . . . . ?
C1 Si1 N1 Mg1 61.70(12) . . . . ?
C2 Si1 N1 Si2 8.29(18) . . . . ?
C2 Si1 N1 Mg1 -177.19(10) . . . . ?
C3 Si1 N1 Si2 130.09(14) . . . . ?
C3 Si1 N1 Mg1 -55.39(12) . . . . ?
C7 Si2 N1 Si1 32.17(17) . . . . ?
C7 Si2 N1 Mg1 -142.50(10) . . . . ?
C10 Si2 N1 Si1 155.49(13) . . . . ?
C10 Si2 N1 Mg1 -19.18(12) . . . . ?
C10 Si2 C7 C8 -72.1(2) . . . . ?
C10 Si2 C7 C9 56.6(2) . . . . ?
C13 Si2 N1 Si1 -89.33(15) . . . . ?
C13 Si2 N1 Mg1 95.99(11) . . . . ?
C13 Si2 C7 C8 172.40(18) . . . . ?
C13 Si2 C7 C9 -58.9(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 20 0.1283 -0.0000 -0.0000 20.0000 -0.1132 -0.4949 0.8868
0 1 -19 0.0759 0.0000 1.0000 -19.0000 0.1098 0.5469 -0.8201
-2 -12 4 0.1282 -2.0000 -12.0000 4.0000 -0.2207 -1.0082 -0.0761
11 2 9 0.0727 11.0000 2.0000 9.0000 0.8987 -0.1323 0.3644
-11 2 4 0.1338 -11.0000 2.0000 4.0000 -0.9635 0.1175 0.3013
6 6 19 0.1210 6.0000 6.0000 19.0000 0.4211 -0.0443 0.9331
12 0 1 0.1066 12.0000 -0.0000 1.0000 1.0255 -0.0935 -0.0422
-12 0 -4 0.1037 -12.0000 0.0000 -4.0000 -1.0085 0.1677 -0.0908
9 8 12 0.0909 9.0000 8.0000 12.0000 0.7229 0.2652 0.6458
11 7 3 0.0916 11.0000 7.0000 3.0000 0.9435 0.3998 0.2100
2 12 11 0.1635 2.0000 12.0000 11.0000 0.1357 0.6370 0.7412
8 -6 9 0.1238 8.0000 -6.0000 9.0000 0.6234 -0.7289 0.2074
7 -1 17 0.1160 7.0000 -1.0000 17.0000 0.5031 -0.5375 0.6810
0 8 18 0.1598 -0.0000 8.0000 18.0000 -0.0845 0.1683 0.9767

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

data_09
_database_code_depnum_ccdc_archive 'CCDC 1408445'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;


_manchester_internal_coll_name   adpm138
_manchester_internal_coll_client AF/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 12s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   AF
_manchester_internal_coll_date   27/02/2015
_manchester_internal_process_user FO
_manchester_internal_process_date 10/03/2015
_manchester_internal_solution_user FO
_manchester_internal_solution_date 10/03/2015
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 10/03/2015
_manchester_internal_validation_user IVY
_manchester_internal_validation_date 24/04/2015
_manchester_internal_archive_date 24/04/2015

# start Validation Reply Form
_vrf_PLAT910_09                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         12 Report
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.
;
# end Validation Reply Form

_refine_special_details          
;
Hydrogen atoms were placed in calculated positions refined 
using idealized geometries (riding model) 
and assigned fixed isotropic displacement parameters
;

_audit_creation_date             2015-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H90 Mg2 N2 Si4'
_chemical_formula_sum            'C38 H90 Mg2 N2 Si4'
_chemical_formula_weight         736.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         Mg1C19N1Si2
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0592(9)
_cell_length_b                   10.5786(9)
_cell_length_c                   14.0661(13)
_cell_angle_alpha                104.507(7)
_cell_angle_beta                 94.560(8)
_cell_angle_gamma                114.542(8)
_cell_volume                     1161.05(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1779
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      25.7640
_cell_measurement_theta_min      3.8620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.1515
_exptl_crystal_size_mid          0.0999
_exptl_crystal_size_min          0.0861
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.9870
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6575
_diffrn_reflns_point_group_measured_fraction_full 0.9870
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.539
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9870
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   49.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663   37.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   33.00   61.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -87.00   12.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -77.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega  -90.00    5.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -37.0000   60.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0486158000
_diffrn_orient_matrix_UB_12      0.0247143000
_diffrn_orient_matrix_UB_13      0.0293365000
_diffrn_orient_matrix_UB_21      -0.0337050000
_diffrn_orient_matrix_UB_22      0.0129451000
_diffrn_orient_matrix_UB_23      -0.0417340000
_diffrn_orient_matrix_UB_31      -0.0651564000
_diffrn_orient_matrix_UB_32      -0.0724120000
_diffrn_orient_matrix_UB_33      -0.0152935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2881
_reflns_number_total             4197
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1181
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C19-H19A = C19-H19B = C19-H19C
 0.96 with sigma of 0.02
 H19C-H19B
 1.56 with sigma of 0.02
 H19B-H19A
 1.56 with sigma of 0.02
 H19A-H19C
 1.56 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.86735(10) 1.13495(8) 0.25330(6) 0.0171(2) Uani 1 1 d . . . . .
Si2 Si 0.64077(10) 0.79870(8) 0.22628(6) 0.0176(2) Uani 1 1 d . . . . .
Mg1 Mg 0.90889(12) 0.98353(10) 0.41133(8) 0.0227(3) Uani 1 1 d . . . . .
N1 N 0.7915(3) 0.9748(2) 0.28341(17) 0.0147(5) Uani 1 1 d . . . . .
C19 C 1.0822(4) 0.8867(3) 0.4363(2) 0.0293(8) Uani 1 1 d D . . . .
C1 C 1.0950(4) 1.1962(3) 0.2468(2) 0.0255(8) Uani 1 1 d . . . . .
H1 H 1.1329 1.2876 0.2300 0.031 Uiso 1 1 calc R . . . .
C2 C 1.1261(4) 1.0900(3) 0.1660(3) 0.0415(10) Uani 1 1 d . . . . .
H2A H 1.0987 1.0012 0.1825 0.062 Uiso 1 1 calc GR . . . .
H2B H 1.2409 1.1331 0.1619 0.062 Uiso 1 1 calc GR . . . .
H2C H 1.0582 1.0685 0.1025 0.062 Uiso 1 1 calc GR . . . .
C3 C 1.2056(4) 1.2306(4) 0.3469(3) 0.0484(11) Uani 1 1 d . . . . .
H3A H 1.1958 1.3054 0.3972 0.073 Uiso 1 1 calc GR . . . .
H3B H 1.3189 1.2642 0.3397 0.073 Uiso 1 1 calc GR . . . .
H3C H 1.1716 1.1439 0.3667 0.073 Uiso 1 1 calc GR . . . .
C4 C 0.8739(4) 1.2893(3) 0.3612(2) 0.0257(7) Uani 1 1 d . . . . .
H4 H 0.9510 1.2984 0.4185 0.031 Uiso 1 1 calc R . . . .
C5 C 0.7121(4) 1.2627(3) 0.3972(3) 0.0378(9) Uani 1 1 d . . . . .
H5A H 0.6332 1.2601 0.3460 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.7329 1.3403 0.4573 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.6684 1.1710 0.4110 0.057 Uiso 1 1 calc GR . . . .
C6 C 0.9487(4) 1.4395(3) 0.3445(3) 0.0414(10) Uani 1 1 d . . . . .
H6A H 1.0576 1.4622 0.3312 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.9558 1.5128 0.4036 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.8792 1.4375 0.2883 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.7534(4) 1.1240(3) 0.1300(2) 0.0222(7) Uani 1 1 d . . . . .
H7 H 0.7154 1.0239 0.0858 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5969(4) 1.1462(3) 0.1361(2) 0.0303(8) Uani 1 1 d . . . . .
H8A H 0.5301 1.0871 0.1729 0.045 Uiso 1 1 calc GR . . . .
H8B H 0.5345 1.1180 0.0695 0.045 Uiso 1 1 calc GR . . . .
H8C H 0.6283 1.2474 0.1697 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.8609(4) 1.2250(3) 0.0746(2) 0.0398(9) Uani 1 1 d . . . . .
H9A H 0.8990 1.3252 0.1139 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.7961 1.2062 0.0107 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.9546 1.2065 0.0645 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.4341(3) 0.7849(3) 0.1737(2) 0.0212(7) Uani 1 1 d . . . . .
H10 H 0.4557 0.8368 0.1237 0.025 Uiso 1 1 calc R . . . .
C11 C 0.3008(4) 0.6283(3) 0.1163(3) 0.0362(9) Uani 1 1 d . . . . .
H11A H 0.3428 0.5838 0.0643 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.2036 0.6314 0.0869 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.2729 0.5720 0.1618 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.3588(4) 0.8601(3) 0.2483(3) 0.0360(9) Uani 1 1 d . . . . .
H12A H 0.3135 0.8020 0.2909 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.2723 0.8706 0.2121 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.4434 0.9549 0.2885 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.6944(4) 0.6858(3) 0.1202(2) 0.0217(7) Uani 1 1 d . . . . .
H13 H 0.6034 0.5862 0.0995 0.026 Uiso 1 1 calc R . . . .
C14 C 0.8533(4) 0.6743(3) 0.1514(2) 0.0321(8) Uani 1 1 d . . . . .
H14A H 0.9462 0.7698 0.1725 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.8703 0.6120 0.0953 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.8430 0.6337 0.2058 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.7040(4) 0.7371(3) 0.0272(2) 0.0305(8) Uani 1 1 d . . . . .
H15A H 0.6007 0.7361 0.0043 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.7252 0.6726 -0.0250 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.7921 0.8346 0.0440 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.6210(4) 0.7043(3) 0.3282(2) 0.0299(8) Uani 1 1 d . . . . .
H16 H 0.7351 0.7344 0.3609 0.036 Uiso 1 1 calc R . . . .
C17 C 0.5406(4) 0.7547(4) 0.4119(3) 0.0476(10) Uani 1 1 d . . . . .
H17A H 0.5845 0.8592 0.4318 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.5641 0.7258 0.4685 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.4227 0.7105 0.3879 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.5387(4) 0.5364(3) 0.2904(3) 0.0485(11) Uani 1 1 d . . . . .
H18A H 0.4238 0.4997 0.2610 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.5476 0.5003 0.3457 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.5934 0.5041 0.2409 0.073 Uiso 1 1 calc GR . . . .
H19A H 1.067(4) 0.870(3) 0.3645(13) 0.073 Uiso 1 1 d DR . . . .
H19B H 1.034(3) 0.792(2) 0.443(2) 0.065(12) Uiso 1 1 d D . . . .
H19C H 1.204(2) 0.922(3) 0.455(2) 0.072(13) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Mg1 3.1305(12) . ?
Si1 N1 1.720(2) . ?
Si1 C1 1.905(3) . ?
Si1 C4 1.907(3) . ?
Si1 C7 1.897(3) . ?
Si2 Mg1 2.9996(14) . ?
Si2 N1 1.716(2) . ?
Si2 C10 1.890(3) . ?
Si2 C13 1.895(3) . ?
Si2 C16 1.922(3) . ?
Mg1 N1 1.977(2) . ?
Mg1 C19 2.251(4) . ?
Mg1 H19A 2.26(3) . ?
C19 Mg1 2.212(3) 2_776 ?
C19 H19A 0.969(16) . ?
C19 H19B 0.947(16) . ?
C19 H19C 0.993(16) . ?
C1 H1 0.9800 . ?
C1 C2 1.519(4) . ?
C1 C3 1.528(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.527(4) . ?
C4 C6 1.536(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.536(4) . ?
C7 C9 1.540(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.539(4) . ?
C10 C12 1.532(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.534(4) . ?
C13 C15 1.533(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.532(4) . ?
C16 C18 1.536(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 Mg1 34.74(8) . . ?
N1 Si1 C1 109.61(12) . . ?
N1 Si1 C4 109.65(12) . . ?
N1 Si1 C7 114.84(12) . . ?
C1 Si1 Mg1 89.56(10) . . ?
C1 Si1 C4 103.21(14) . . ?
C4 Si1 Mg1 87.97(10) . . ?
C7 Si1 Mg1 149.58(9) . . ?
C7 Si1 C1 107.91(13) . . ?
C7 Si1 C4 110.97(14) . . ?
N1 Si2 Mg1 38.71(8) . . ?
N1 Si2 C10 113.94(11) . . ?
N1 Si2 C13 115.34(12) . . ?
N1 Si2 C16 105.13(13) . . ?
C10 Si2 Mg1 136.35(9) . . ?
C10 Si2 C13 106.22(13) . . ?
C10 Si2 C16 110.90(13) . . ?
C13 Si2 Mg1 116.44(10) . . ?
C13 Si2 C16 104.98(13) . . ?
C16 Si2 Mg1 67.50(10) . . ?
Si1 Mg1 H19A 109.0(5) . . ?
Si2 Mg1 Si1 62.56(3) . . ?
Si2 Mg1 H19A 93.4(6) . . ?
N1 Mg1 Si1 29.72(6) . . ?
N1 Mg1 Si2 32.87(6) . . ?
N1 Mg1 C19 128.97(11) . . ?
N1 Mg1 H19A 104.4(4) . . ?
C19 Mg1 Si1 131.17(9) . . ?
C19 Mg1 Si2 112.52(10) . . ?
C19 Mg1 H19A 24.8(4) . . ?
Si1 N1 Mg1 115.54(12) . . ?
Si2 N1 Si1 135.93(15) . . ?
Si2 N1 Mg1 108.43(11) . . ?
Mg1 C19 Mg1 75.72(11) 2_776 . ?
Mg1 C19 H19A 78(2) . . ?
Mg1 C19 H19A 150(2) 2_776 . ?
Mg1 C19 H19B 99.7(19) 2_776 . ?
Mg1 C19 H19B 116.9(19) . . ?
Mg1 C19 H19C 136.9(18) . . ?
Mg1 C19 H19C 89(2) 2_776 . ?
H19A C19 H19B 105(2) . . ?
H19A C19 H19C 101.0(19) . . ?
H19B C19 H19C 105(2) . . ?
Si1 C1 H1 106.7 . . ?
C2 C1 Si1 114.3(2) . . ?
C2 C1 H1 106.7 . . ?
C2 C1 C3 108.7(3) . . ?
C3 C1 Si1 113.2(2) . . ?
C3 C1 H1 106.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 105.2 . . ?
C5 C4 Si1 116.5(2) . . ?
C5 C4 H4 105.2 . . ?
C5 C4 C6 109.5(3) . . ?
C6 C4 Si1 114.0(2) . . ?
C6 C4 H4 105.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 105.9 . . ?
C8 C7 Si1 115.1(2) . . ?
C8 C7 H7 105.9 . . ?
C8 C7 C9 108.0(2) . . ?
C9 C7 Si1 115.1(2) . . ?
C9 C7 H7 105.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 105.5 . . ?
C11 C10 Si2 114.61(19) . . ?
C11 C10 H10 105.5 . . ?
C12 C10 Si2 115.9(2) . . ?
C12 C10 H10 105.5 . . ?
C12 C10 C11 108.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 106.5 . . ?
C14 C13 Si2 113.7(2) . . ?
C14 C13 H13 106.5 . . ?
C15 C13 Si2 113.40(19) . . ?
C15 C13 H13 106.5 . . ?
C15 C13 C14 109.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 105.4 . . ?
C17 C16 Si2 114.6(2) . . ?
C17 C16 H16 105.4 . . ?
C17 C16 C18 109.1(2) . . ?
C18 C16 Si2 115.9(2) . . ?
C18 C16 H16 105.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 Si1 N1 Si2 -175.6(3) . . . . ?
Mg1 Si1 C7 C8 84.5(3) . . . . ?
Mg1 Si1 C7 C9 -148.77(17) . . . . ?
Mg1 Si2 N1 Si1 175.8(3) . . . . ?
Mg1 Si2 C10 C11 -144.25(17) . . . . ?
Mg1 Si2 C10 C12 -16.2(3) . . . . ?
Mg1 Si2 C13 C14 14.0(2) . . . . ?
Mg1 Si2 C13 C15 -112.0(2) . . . . ?
N1 Si1 C7 C8 84.3(2) . . . . ?
N1 Si1 C7 C9 -149.0(2) . . . . ?
N1 Si2 C10 C11 176.2(2) . . . . ?
N1 Si2 C10 C12 -55.7(2) . . . . ?
N1 Si2 C13 C14 57.2(2) . . . . ?
N1 Si2 C13 C15 -68.8(2) . . . . ?
C1 Si1 N1 Si2 -117.5(2) . . . . ?
C1 Si1 N1 Mg1 58.13(16) . . . . ?
C1 Si1 C7 C8 -153.2(2) . . . . ?
C1 Si1 C7 C9 -26.5(3) . . . . ?
C4 Si1 N1 Si2 129.90(19) . . . . ?
C4 Si1 N1 Mg1 -54.50(16) . . . . ?
C4 Si1 C7 C8 -40.8(2) . . . . ?
C4 Si1 C7 C9 85.9(2) . . . . ?
C7 Si1 N1 Si2 4.2(2) . . . . ?
C7 Si1 N1 Mg1 179.77(12) . . . . ?
C10 Si2 N1 Si1 -48.8(2) . . . . ?
C10 Si2 N1 Mg1 135.38(13) . . . . ?
C10 Si2 C13 C14 -175.53(19) . . . . ?
C10 Si2 C13 C15 58.4(2) . . . . ?
C13 Si2 N1 Si1 74.5(2) . . . . ?
C13 Si2 N1 Mg1 -101.35(14) . . . . ?
C13 Si2 C10 C11 48.1(2) . . . . ?
C13 Si2 C10 C12 176.2(2) . . . . ?
C16 Si2 N1 Si1 -170.42(18) . . . . ?
C16 Si2 N1 Mg1 13.76(15) . . . . ?
C16 Si2 C10 C11 -65.4(2) . . . . ?
C16 Si2 C10 C12 62.7(2) . . . . ?
C16 Si2 C13 C14 -58.0(2) . . . . ?
C16 Si2 C13 C15 176.0(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 -6 -16 0.0503 5.0000 -6.0000 -16.0000 -0.8607 0.4215 0.3534
-7 -8 7 0.0773 -7.0000 -8.0000 7.0000 0.3480 -0.1598 0.9283
6 9 -6 0.0653 6.0000 9.0000 -6.0000 -0.2453 0.1647 -0.9509
-6 5 16 0.0318 -6.0000 5.0000 16.0000 0.8847 -0.4008 -0.2158
-11 12 -5 0.0396 -11.0000 12.0000 -5.0000 0.6847 0.7348 -0.0758
9 -14 5 0.0572 9.0000 -14.0000 5.0000 -0.6369 -0.6932 0.3509
-10 -1 -2 0.0633 -10.0000 -1.0000 -2.0000 0.4028 0.4076 0.7546
11 -1 3 0.0510 11.0000 -1.0000 3.0000 -0.4715 -0.5089 -0.6902
-9 5 -12 0.0564 -9.0000 5.0000 -12.0000 0.2091 0.8689 0.4079
-7 12 -14 0.0588 -7.0000 12.0000 -14.0000 0.2262 0.9756 -0.1987
-1 5 -19 0.0476 -1.0000 5.0000 -19.0000 -0.3852 0.8914 -0.0063
-3 0 -17 0.0550 -3.0000 0.0000 -17.0000 -0.3529 0.8106 0.4555
9 0 -15 0.0591 9.0000 0.0000 -15.0000 -0.8776 0.3227 -0.3570
10 -12 -3 0.0421 10.0000 -12.0000 -3.0000 -0.8707 -0.3672 0.2633
13 -4 -3 0.0455 13.0000 -4.0000 -3.0000 -0.8189 -0.3647 -0.5115
10 -11 10 0.0508 10.0000 -11.0000 10.0000 -0.4647 -0.8968 -0.0080
2 -14 7 0.0738 2.0000 -14.0000 7.0000 -0.2379 -0.5408 0.7764

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

data_10
_database_code_depnum_ccdc_archive 'CCDC 1408446'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_manchester_internal_coll_name   odpm34
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 50s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   04/03/2015
_manchester_internal_process_user FO
_manchester_internal_process_date 06/03/2015
_manchester_internal_solution_user FO
_manchester_internal_solution_date 06/03/2015
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 09/03/2015
_manchester_internal_validation_user IVY
_manchester_internal_validation_date IVY
_manchester_internal_archive_date 30/07/2015
_audit_creation_date             2015-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H76 I2 Mg2 N2 O2 Si4'
_chemical_formula_sum            'C32 H76 I2 Mg2 N2 O2 Si4'
_chemical_formula_weight         935.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 N2 Si4 Mg'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.4565(18)
_cell_length_b                   10.5855(5)
_cell_length_c                   14.2235(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.608(5)
_cell_angle_gamma                90
_cell_volume                     4561.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4651
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.6250
_cell_measurement_theta_min      3.4060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.2268
_exptl_crystal_size_min          0.2197
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10072
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3367
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00  101.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4027   57.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -38.00   60.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4027  -37.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -68.00   27.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4027  -37.0000   60.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0004272000
_diffrn_orient_matrix_UB_12      -0.0147720000
_diffrn_orient_matrix_UB_13      -0.0224866000
_diffrn_orient_matrix_UB_21      -0.0311313000
_diffrn_orient_matrix_UB_22      0.0517018000
_diffrn_orient_matrix_UB_23      -0.0065664000
_diffrn_orient_matrix_UB_31      0.0400602000
_diffrn_orient_matrix_UB_32      0.0399905000
_diffrn_orient_matrix_UB_33      0.0001579000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.9360 9116 2432
2 0.0640 9265 2432

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3298
_reflns_number_total             4153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXL (Sheldrick, 2008)'
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.066
_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)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1389
_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:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.5000 0.53695(4) 0.7500 0.02291(18) Uani 1 2 d S T P . .
I2 I 0.5000 0.90689(5) 0.7500 0.02793(19) Uani 1 2 d S T P . .
Si1 Si 0.64982(5) 0.85039(14) 0.81021(11) 0.0186(3) Uani 1 1 d . . . . .
Si2 Si 0.64456(5) 0.58468(14) 0.71688(11) 0.0183(3) Uani 1 1 d . . . . .
Mg1 Mg 0.55763(6) 0.72255(16) 0.71093(13) 0.0194(4) Uani 1 1 d . . . . .
O1 O 0.53698(13) 0.7501(4) 0.5659(3) 0.0227(9) Uani 1 1 d . . . . .
N1 N 0.62298(15) 0.7155(4) 0.7582(3) 0.0188(10) Uani 1 1 d . . . . .
C1 C 0.7081(2) 0.8650(6) 0.8037(4) 0.0289(14) Uani 1 1 d . . . . .
H1A H 0.7252 0.7920 0.8358 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.7211 0.9427 0.8368 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.7087 0.8680 0.7352 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.6208(2) 0.9915(5) 0.7416(4) 0.0296(14) Uani 1 1 d . . . . .
H2A H 0.6178 0.9807 0.6717 0.044 Uiso 1 1 calc GR . . . .
H2B H 0.6379 1.0680 0.7650 0.044 Uiso 1 1 calc GR . . . .
H2C H 0.5914 0.9994 0.7524 0.044 Uiso 1 1 calc GR . . . .
C3 C 0.65075(18) 0.8750(5) 0.9445(4) 0.0190(12) Uani 1 1 d . . . . .
C4 C 0.6611(2) 1.0141(5) 0.9726(4) 0.0287(14) Uani 1 1 d . . . . .
H4A H 0.6891 1.0376 0.9597 0.043 Uiso 1 1 calc GR . . . .
H4B H 0.6633 1.0256 1.0421 0.043 Uiso 1 1 calc GR . . . .
H4C H 0.6374 1.0678 0.9338 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.6860(2) 0.7937(6) 1.0128(4) 0.0268(14) Uani 1 1 d . . . . .
H5A H 0.6777 0.7044 1.0031 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.6885 0.8174 1.0807 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.7145 0.8071 0.9984 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.60666(19) 0.8408(6) 0.9628(4) 0.0250(13) Uani 1 1 d . . . . .
H6A H 0.5833 0.8932 0.9214 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.6081 0.8558 1.0316 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.6002 0.7515 0.9472 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.6883(2) 0.6185(6) 0.6525(4) 0.0263(13) Uani 1 1 d . . . . .
H7A H 0.6785 0.6878 0.6060 0.039 Uiso 1 1 calc GR . . . .
H7B H 0.6933 0.5427 0.6174 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.7157 0.6425 0.7005 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.5994(2) 0.5026(5) 0.6218(4) 0.0230(13) Uani 1 1 d . . . . .
H8A H 0.5758 0.4770 0.6510 0.035 Uiso 1 1 calc GR . . . .
H8B H 0.6115 0.4278 0.5978 0.035 Uiso 1 1 calc GR . . . .
H8C H 0.5874 0.5605 0.5674 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.6676(2) 0.4593(5) 0.8138(4) 0.0225(12) Uani 1 1 d . . . . .
C10 C 0.7119(2) 0.5013(6) 0.8817(4) 0.0283(14) Uani 1 1 d . . . . .
H10A H 0.7338 0.5083 0.8443 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.7218 0.4389 0.9339 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.7083 0.5836 0.9103 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.6761(2) 0.3345(6) 0.7665(5) 0.0364(16) Uani 1 1 d . . . . .
H11A H 0.6480 0.2998 0.7274 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.6901 0.2740 0.8175 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.6955 0.3502 0.7243 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.6346(2) 0.4366(6) 0.8736(5) 0.0359(16) Uani 1 1 d . . . . .
H12A H 0.6294 0.5158 0.9044 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.6465 0.3734 0.9242 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.6067 0.4059 0.8307 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.5632(2) 0.8172(6) 0.5109(4) 0.0289(14) Uani 1 1 d . . . . .
H13A H 0.5941 0.7866 0.5290 0.035 Uiso 1 1 calc R . . . .
H13B H 0.5631 0.9093 0.5231 0.035 Uiso 1 1 calc R . . . .
C14 C 0.5405(2) 0.7874(5) 0.4055(4) 0.0286(14) Uani 1 1 d . . . . .
H14A H 0.5508 0.7059 0.3855 0.034 Uiso 1 1 calc R . . . .
H14B H 0.5454 0.8551 0.3615 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4926(2) 0.7805(5) 0.4064(4) 0.0273(14) Uani 1 1 d . . . . .
H15A H 0.4798 0.8659 0.4070 0.033 Uiso 1 1 calc R . . . .
H15B H 0.4748 0.7331 0.3493 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4953(2) 0.7115(6) 0.4998(4) 0.0280(14) Uani 1 1 d . . . . .
H16A H 0.4704 0.7349 0.5262 0.034 Uiso 1 1 calc R . . . .
H16B H 0.4948 0.6190 0.4892 0.034 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
I1 Mg1 2.8280(18) . ?
I1 Mg1 2.8281(18) 2_656 ?
I2 Mg1 2.8187(19) . ?
I2 Mg1 2.8188(19) 2_656 ?
Si1 Mg1 3.167(2) . ?
Si1 N1 1.721(4) . ?
Si1 C1 1.867(6) . ?
Si1 C2 1.881(6) . ?
Si1 C3 1.921(5) . ?
Si2 Mg1 3.081(2) . ?
Si2 N1 1.714(4) . ?
Si2 C7 1.880(6) . ?
Si2 C8 1.889(6) . ?
Si2 C9 1.910(6) . ?
Mg1 O1 2.010(4) . ?
Mg1 N1 1.985(5) . ?
O1 C13 1.464(7) . ?
O1 C16 1.451(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.537(7) . ?
C3 C5 1.528(8) . ?
C3 C6 1.522(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(8) . ?
C9 C11 1.538(8) . ?
C9 C12 1.527(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.498(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg1 I1 Mg1 91.99(7) . 2_656 ?
Mg1 I2 Mg1 92.38(7) . 2_656 ?
N1 Si1 Mg1 33.85(16) . . ?
N1 Si1 C1 115.0(2) . . ?
N1 Si1 C2 108.8(3) . . ?
N1 Si1 C3 114.5(2) . . ?
C1 Si1 Mg1 143.80(19) . . ?
C1 Si1 C2 104.8(3) . . ?
C1 Si1 C3 106.6(3) . . ?
C2 Si1 Mg1 81.3(2) . . ?
C2 Si1 C3 106.5(3) . . ?
C3 Si1 Mg1 105.58(18) . . ?
N1 Si2 Mg1 36.50(16) . . ?
N1 Si2 C7 115.0(2) . . ?
N1 Si2 C8 109.0(2) . . ?
N1 Si2 C9 115.0(2) . . ?
C7 Si2 Mg1 131.0(2) . . ?
C7 Si2 C8 104.3(3) . . ?
C7 Si2 C9 107.4(3) . . ?
C8 Si2 Mg1 72.97(18) . . ?
C8 Si2 C9 105.3(3) . . ?
C9 Si2 Mg1 120.67(19) . . ?
I1 Mg1 Si1 140.15(7) . . ?
I1 Mg1 Si2 106.06(6) . . ?
I2 Mg1 I1 87.81(5) . . ?
I2 Mg1 Si1 100.17(6) . . ?
I2 Mg1 Si2 159.36(8) . . ?
Si2 Mg1 Si1 59.38(5) . . ?
O1 Mg1 I1 104.78(13) . . ?
O1 Mg1 I2 93.12(13) . . ?
O1 Mg1 Si1 113.57(13) . . ?
O1 Mg1 Si2 97.84(14) . . ?
N1 Mg1 I1 124.60(14) . . ?
N1 Mg1 I2 128.44(14) . . ?
N1 Mg1 Si1 28.89(12) . . ?
N1 Mg1 Si2 30.92(12) . . ?
N1 Mg1 O1 111.85(19) . . ?
C13 O1 Mg1 123.1(3) . . ?
C16 O1 Mg1 127.7(3) . . ?
C16 O1 C13 109.3(4) . . ?
Si1 N1 Mg1 117.3(2) . . ?
Si2 N1 Si1 128.6(3) . . ?
Si2 N1 Mg1 112.6(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 109.5(4) . . ?
C5 C3 Si1 111.7(4) . . ?
C5 C3 C4 107.9(5) . . ?
C6 C3 Si1 111.5(4) . . ?
C6 C3 C4 108.8(5) . . ?
C6 C3 C5 107.3(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si2 110.9(4) . . ?
C10 C9 C11 106.8(5) . . ?
C11 C9 Si2 111.0(4) . . ?
C12 C9 Si2 109.2(4) . . ?
C12 C9 C10 109.5(5) . . ?
C12 C9 C11 109.4(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 H13A 110.9 . . ?
O1 C13 H13B 110.9 . . ?
O1 C13 C14 104.2(5) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C13 C14 H14A 111.4 . . ?
C13 C14 H14B 111.4 . . ?
C13 C14 C15 102.0(5) . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 H14A 111.4 . . ?
C15 C14 H14B 111.4 . . ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 C14 102.2(5) . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
O1 C16 C15 105.3(5) . . ?
O1 C16 H16A 110.7 . . ?
O1 C16 H16B 110.7 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 Si1 N1 Si2 164.5(5) . . . . ?
Mg1 Si2 N1 Si1 -165.1(5) . . . . ?
Mg1 O1 C13 C14 166.6(4) . . . . ?
Mg1 O1 C16 C15 167.3(4) . . . . ?
O1 C13 C14 C15 34.2(6) . . . . ?
C1 Si1 N1 Si2 9.9(5) . . . . ?
C1 Si1 N1 Mg1 -154.7(3) . . . . ?
C2 Si1 N1 Si2 127.0(4) . . . . ?
C2 Si1 N1 Mg1 -37.6(3) . . . . ?
C3 Si1 N1 Si2 -114.1(3) . . . . ?
C3 Si1 N1 Mg1 81.4(3) . . . . ?
C7 Si2 N1 Si1 -39.1(4) . . . . ?
C7 Si2 N1 Mg1 126.0(3) . . . . ?
C8 Si2 N1 Si1 -155.7(3) . . . . ?
C8 Si2 N1 Mg1 9.4(3) . . . . ?
C9 Si2 N1 Si1 86.4(4) . . . . ?
C9 Si2 N1 Mg1 -108.5(3) . . . . ?
C13 O1 C16 C15 -11.8(6) . . . . ?
C13 C14 C15 C16 -41.1(5) . . . . ?
C14 C15 C16 O1 32.9(6) . . . . ?
C16 O1 C13 C14 -14.3(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 -13 -16 0.1036 8.0052 -12.9956 -16.0903 0.5504 -0.8154 -0.2016
13 11 -1 0.0849 13.0010 10.9980 -0.9757 -0.1461 0.1703 0.9605
-8 13 16 0.1161 -8.0052 12.9956 16.0903 -0.5504 0.8154 0.2016
-17 -8 7 0.2041 -17.0028 -7.9997 7.0026 -0.0320 0.0697 -0.9999
16 8 0 0.0950 16.0027 7.9956 0.0028 -0.1250 -0.0848 0.9608
-2 3 -41 0.1700 -2.0025 3.0282 -40.9982 0.8780 0.4881 0.0344
10 -10 21 0.0660 10.0060 -10.0198 20.9360 -0.3270 -0.9670 0.0035
16 9 -10 0.1107 16.0021 9.0023 -9.9966 0.0850 0.0329 0.9995
4 7 35 0.0617 4.0004 6.9772 35.0408 -0.8927 0.0061 0.4448
-7 2 42 0.0840 -7.0014 1.9758 42.0444 -0.9716 0.0440 -0.1948
-1 -6 39 0.0544 -0.9977 -6.0263 38.9893 -0.7873 -0.5365 -0.2748
8 -1 36 0.0418 8.0036 -1.0268 35.9920 -0.7976 -0.5386 0.2852
16 -9 -6 0.0621 16.0068 -9.0043 -6.0846 0.2630 -0.9239 0.2802

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

data_04
_database_code_depnum_ccdc_archive 'CCDC 1408447'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;


_manchester_internal_coll_name   adpm92
_manchester_internal_coll_client CAPG/AS/FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 4s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   27/10/2014
_manchester_internal_process_user FO
_manchester_internal_process_date 17/06/2015
_manchester_internal_solution_user FO
_manchester_internal_solution_date 17/06/2015
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 18/06/2015
_manchester_internal_validation_user 18/06/2015
_manchester_internal_validation_date 18/06/2015
_manchester_internal_archive_date IVY


# start Validation Reply Form
_vrf_THETM01_adpm92              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
No diffraction was observed past 1.2 A and the data was
          trimmed accordingly.
;
_vrf_PLAT201_adpm92              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         18 Report
RESPONSE: 
No diffraction was observed past 1.2 A and the data was
trimmed accordingly.The Carbon atoms were refined anysotropically
in order to have an acceptable data/parameters ratio
;
_vrf_PLAT018_adpm92              
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. _full           ! Check
RESPONSE: 
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          19.778
They are obviusly different
;
_vrf_PLAT340_adpm92              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0162 Ang.  
RESPONSE: 
This is due to the poor quality of the dataset.
;
_vrf_PLAT910_adpm92              
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: 
Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.

;
_vrf_PLAT911_adpm92              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.476        326 Report
RESPONSE:
No diffraction was observed past 1.2 A and the data was
          trimmed accordingly. 

;

# end Validation Reply Form


_audit_creation_date             2015-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C84 H188 Mg4 N4 Si8)'
_chemical_formula_sum            'C42 H94 Mg2 N2 Si4'
_chemical_formula_weight         788.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H84Mg2N2Si4
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.268(3)
_cell_length_b                   16.935(4)
_cell_length_c                   13.2403(17)
_cell_angle_alpha                90
_cell_angle_beta                 117.029(12)
_cell_angle_gamma                90
_cell_volume                     5047.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    648
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      20.6420
_cell_measurement_theta_min      3.6990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.2319
_exptl_crystal_size_mid          0.1414
_exptl_crystal_size_min          0.1166
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1610
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.392
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10631
_diffrn_reflns_point_group_measured_fraction_full 0.392
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         19.778
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.392
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   39.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       -3.1874  -99.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -61.00   60.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       -3.1874    0.0000  -90.0000 121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0370442000
_diffrn_orient_matrix_UB_12      -0.0193861000
_diffrn_orient_matrix_UB_13      0.0191002000
_diffrn_orient_matrix_UB_21      -0.0256117000
_diffrn_orient_matrix_UB_22      -0.0363517000
_diffrn_orient_matrix_UB_23      -0.0052857000
_diffrn_orient_matrix_UB_31      0.0292106000
_diffrn_orient_matrix_UB_32      -0.0072987000
_diffrn_orient_matrix_UB_33      -0.0244674000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1378
_reflns_number_total             1949
_reflns_odcompleteness_completeness 67.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.68
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1003
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+81.6204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C23 \\sim C22-C23 \\sim C20-C19 \\sim C21-C20
 with sigma of 0.004
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008
5. Others
 Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5) C23(0.5) H23(0.5) C24(0.5) H24A(0.5)
 H24B(0.5)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C23(H23)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.33092(12) 0.15388(18) 0.2892(2) 0.0212(8) Uani 1 1 d . U . . .
Si2 Si 0.40952(13) 0.30692(18) 0.4049(2) 0.0219(8) Uani 1 1 d . U . . .
Mg1 Mg 0.44267(15) 0.1427(2) 0.5103(3) 0.0284(10) Uani 1 1 d . U . . .
N1 N 0.3861(3) 0.2110(5) 0.3862(6) 0.0212(14) Uani 1 1 d . U . . .
C1 C 0.2537(4) 0.1961(7) 0.2281(8) 0.0252(18) Uiso 1 1 d . U . . .
H1 H 0.2531 0.2391 0.1781 0.030 Uiso 1 1 calc R . . . .
C2 C 0.2343(5) 0.2336(7) 0.3112(9) 0.046(3) Uiso 1 1 d . U . . .
H2A H 0.2293 0.1931 0.3569 0.069 Uiso 1 1 calc GR . . . .
H2B H 0.1974 0.2609 0.2697 0.069 Uiso 1 1 calc GR . . . .
H2C H 0.2641 0.2703 0.3592 0.069 Uiso 1 1 calc GR . . . .
C3 C 0.2050(5) 0.1397(7) 0.1529(9) 0.045(3) Uiso 1 1 d . U . . .
H3A H 0.2170 0.1131 0.1026 0.068 Uiso 1 1 calc GR . . . .
H3B H 0.1691 0.1687 0.1095 0.068 Uiso 1 1 calc GR . . . .
H3C H 0.1982 0.1014 0.1992 0.068 Uiso 1 1 calc GR . . . .
C4 C 0.3422(4) 0.1257(6) 0.1620(8) 0.0258(18) Uiso 1 1 d . U . . .
H4 H 0.3166 0.0797 0.1286 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3234(5) 0.1865(7) 0.0657(9) 0.036(3) Uiso 1 1 d . U . . .
H5A H 0.2821 0.1989 0.0383 0.055 Uiso 1 1 calc GR . . . .
H5B H 0.3297 0.1649 0.0049 0.055 Uiso 1 1 calc GR . . . .
H5C H 0.3467 0.2336 0.0935 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.4050(5) 0.0968(7) 0.1970(10) 0.045(3) Uiso 1 1 d . U . . .
H6A H 0.4325 0.1390 0.2331 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.4084 0.0796 0.1312 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.4137 0.0536 0.2490 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.3347(5) 0.0566(6) 0.3663(8) 0.0253(18) Uiso 1 1 d . U . . .
H7 H 0.3771 0.0466 0.4145 0.030 Uiso 1 1 calc R . . . .
C8 C 0.3067(5) 0.0629(7) 0.4471(10) 0.048(3) Uiso 1 1 d . U . . .
H8A H 0.3213 0.1095 0.4930 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.3170 0.0172 0.4951 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.2643 0.0662 0.4039 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.3107(5) -0.0176(7) 0.2919(9) 0.046(3) Uiso 1 1 d . U . . .
H9A H 0.2699 -0.0093 0.2381 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.3135 -0.0621 0.3390 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.3337 -0.0276 0.2522 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.3981(4) 0.3587(6) 0.2690(8) 0.0274(18) Uiso 1 1 d . U . . .
H10 H 0.4088 0.3202 0.2261 0.033 Uiso 1 1 calc R . . . .
C11 C 0.4385(5) 0.4317(7) 0.2860(10) 0.051(3) Uiso 1 1 d . U . . .
H11A H 0.4283 0.4725 0.3245 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.4328 0.4508 0.2135 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.4793 0.4169 0.3305 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.3345(5) 0.3806(7) 0.1947(9) 0.043(3) Uiso 1 1 d . U . . .
H12A H 0.3094 0.3363 0.1882 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.3297 0.3949 0.1208 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.3238 0.4244 0.2275 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.3703(5) 0.3676(6) 0.4709(9) 0.0259(18) Uiso 1 1 d . U . . .
H13 H 0.3279 0.3629 0.4187 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3829(5) 0.4562(7) 0.4848(9) 0.044(3) Uiso 1 1 d . U . . .
H14A H 0.4236 0.4648 0.5390 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.3572 0.4809 0.5110 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.3759 0.4785 0.4132 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.3779(5) 0.3316(7) 0.5827(9) 0.043(3) Uiso 1 1 d . U . . .
H15A H 0.3637 0.2782 0.5700 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.3555 0.3619 0.6114 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.4191 0.3322 0.6368 0.065 Uiso 1 1 calc GR . . . .
C16 C 0.4925(4) 0.2998(6) 0.5060(8) 0.0239(18) Uiso 1 1 d . U . . .
H16 H 0.4963 0.2581 0.5602 0.029 Uiso 1 1 calc R . . . .
C17 C 0.5244(5) 0.3715(7) 0.5778(9) 0.038(3) Uiso 1 1 d . U . . .
H17A H 0.5207 0.4153 0.5291 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.5656 0.3592 0.6231 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.5068 0.3849 0.6264 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.5275(5) 0.2697(7) 0.4427(9) 0.041(3) Uiso 1 1 d . U . . .
H18A H 0.5072 0.2253 0.3961 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.5667 0.2540 0.4969 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.5303 0.3112 0.3959 0.062 Uiso 1 1 calc GR . . . .
C19 C 0.518(3) 0.0693(19) 0.529(4) 0.038(5) Uiso 0.5 1 d . U P A -1
H19A H 0.5445 0.1010 0.5115 0.045 Uiso 0.5 1 calc R . P A -1
H19B H 0.5390 0.0521 0.6068 0.045 Uiso 0.5 1 calc R . P A -1
C20 C 0.5010(9) 0.0036(11) 0.4589(16) 0.037(4) Uiso 0.5 1 d . U P A -1
H20 H 0.5047 0.0075 0.3924 0.045 Uiso 0.5 1 calc R . P A -1
C21 C 0.479(3) -0.0674(18) 0.477(4) 0.038(5) Uiso 0.5 1 d . U P A -1
H21A H 0.4420 -0.0824 0.4133 0.046 Uiso 0.5 1 calc R . P A -1
H21B H 0.4755 -0.0675 0.5464 0.046 Uiso 0.5 1 calc R . P A -1
C22 C 0.4445(12) 0.1239(19) 0.676(2) 0.031(5) Uiso 0.5 1 d . U P A -1
H22A H 0.4084 0.1434 0.6761 0.037 Uiso 0.5 1 calc R . P A -1
H22B H 0.4489 0.0683 0.6958 0.037 Uiso 0.5 1 calc R . P A -1
C23 C 0.4934(9) 0.1663(9) 0.751(3) 0.030(4) Uiso 0.5 1 d . U P A -1
H23 H 0.4860 0.2182 0.7639 0.036 Uiso 0.5 1 calc R . P A -1
C24 C 0.5518(10) 0.1418(19) 0.810(2) 0.027(5) Uiso 0.5 1 d . U P A -1
H24A H 0.5793 0.1788 0.8029 0.032 Uiso 0.5 1 calc R . P A -1
H24B H 0.5579 0.0894 0.7871 0.032 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Mg1 3.011(4) . ?
Si1 N1 1.703(8) . ?
Si1 C1 1.882(10) . ?
Si1 C4 1.893(10) . ?
Si1 C7 1.917(10) . ?
Si2 Mg1 3.053(5) . ?
Si2 N1 1.708(8) . ?
Si2 C10 1.902(10) . ?
Si2 C13 1.894(10) . ?
Si2 C16 1.911(10) . ?
Mg1 N1 1.987(8) . ?
Mg1 C19 2.19(6) . ?
Mg1 C22 2.20(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.530(13) . ?
C1 C3 1.518(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.536(14) . ?
C4 C6 1.517(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.531(13) . ?
C7 C9 1.541(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.551(15) . ?
C10 C12 1.501(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.528(15) . ?
C13 C15 1.530(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.526(14) . ?
C16 C18 1.556(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.383(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(13) . ?
C21 Mg1 2.29(6) 5_656 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.383(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(13) . ?
C24 Mg1 2.32(3) 2_656 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 Mg1 38.6(3) . . ?
N1 Si1 C1 116.2(4) . . ?
N1 Si1 C4 114.3(4) . . ?
N1 Si1 C7 105.1(4) . . ?
C1 Si1 Mg1 140.6(3) . . ?
C1 Si1 C4 105.0(4) . . ?
C1 Si1 C7 110.3(5) . . ?
C4 Si1 Mg1 113.3(3) . . ?
C4 Si1 C7 105.4(4) . . ?
C7 Si1 Mg1 68.3(3) . . ?
N1 Si2 Mg1 37.4(3) . . ?
N1 Si2 C10 114.1(4) . . ?
N1 Si2 C13 111.3(4) . . ?
N1 Si2 C16 103.8(4) . . ?
C10 Si2 Mg1 138.1(4) . . ?
C10 Si2 C16 109.8(4) . . ?
C13 Si2 Mg1 112.1(3) . . ?
C13 Si2 C10 107.5(5) . . ?
C13 Si2 C16 110.4(4) . . ?
C16 Si2 Mg1 68.7(4) . . ?
Si1 Mg1 Si2 63.71(10) . . ?
N1 Mg1 Si1 32.3(2) . . ?
N1 Mg1 Si2 31.4(2) . . ?
N1 Mg1 C19 133.2(12) . . ?
N1 Mg1 C22 126.2(9) . . ?
C19 Mg1 Si1 121.7(11) . . ?
C19 Mg1 Si2 127.8(10) . . ?
C19 Mg1 C22 100.6(15) . . ?
C22 Mg1 Si1 124.4(7) . . ?
C22 Mg1 Si2 117.8(9) . . ?
Si1 N1 Si2 139.5(5) . . ?
Si1 N1 Mg1 109.1(4) . . ?
Si2 N1 Mg1 111.2(4) . . ?
Si1 C1 H1 105.4 . . ?
C2 C1 Si1 117.2(7) . . ?
C2 C1 H1 105.4 . . ?
C3 C1 Si1 114.5(8) . . ?
C3 C1 H1 105.4 . . ?
C3 C1 C2 107.8(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 105.4 . . ?
C5 C4 Si1 117.1(8) . . ?
C5 C4 H4 105.4 . . ?
C6 C4 Si1 111.6(7) . . ?
C6 C4 H4 105.4 . . ?
C6 C4 C5 110.8(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 105.7 . . ?
C8 C7 Si1 112.6(7) . . ?
C8 C7 H7 105.7 . . ?
C8 C7 C9 109.3(9) . . ?
C9 C7 Si1 116.8(7) . . ?
C9 C7 H7 105.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 106.2 . . ?
C11 C10 Si2 115.0(7) . . ?
C11 C10 H10 106.2 . . ?
C12 C10 Si2 113.0(7) . . ?
C12 C10 H10 106.2 . . ?
C12 C10 C11 109.6(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 105.4 . . ?
C14 C13 Si2 117.7(7) . . ?
C14 C13 H13 105.4 . . ?
C14 C13 C15 110.3(9) . . ?
C15 C13 Si2 111.7(7) . . ?
C15 C13 H13 105.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 105.6 . . ?
C17 C16 Si2 119.1(7) . . ?
C17 C16 H16 105.6 . . ?
C17 C16 C18 109.2(8) . . ?
C18 C16 Si2 110.8(7) . . ?
C18 C16 H16 105.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Mg1 C19 H19A 108.9 . . ?
Mg1 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 Mg1 113(3) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20 116.3 . . ?
C19 C20 C21 127(3) . . ?
C21 C20 H20 116.3 . . ?
Mg1 C21 H21A 112.6 5_656 . ?
Mg1 C21 H21B 112.6 5_656 . ?
C20 C21 Mg1 96(3) . 5_656 ?
C20 C21 H21A 112.6 . . ?
C20 C21 H21B 112.6 . . ?
H21A C21 H21B 110.1 . . ?
Mg1 C22 H22A 110.9 . . ?
Mg1 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 Mg1 104(2) . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C22 C23 H23 115.7 . . ?
C22 C23 C24 128.6(18) . . ?
C24 C23 H23 115.7 . . ?
Mg1 C24 H24A 112.3 2_656 . ?
Mg1 C24 H24B 112.3 2_656 . ?
C23 C24 Mg1 97(2) . 2_656 ?
C23 C24 H24A 112.3 . . ?
C23 C24 H24B 112.3 . . ?
H24A C24 H24B 109.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 Si1 N1 Si2 175.0(10) . . . . ?
Mg1 Si1 C1 C2 -6.1(12) . . . . ?
Mg1 Si1 C1 C3 -133.8(7) . . . . ?
Mg1 Si1 C4 C5 -124.9(7) . . . . ?
Mg1 Si1 C4 C6 4.3(9) . . . . ?
Mg1 Si2 N1 Si1 -175.0(11) . . . . ?
Mg1 Si2 C13 C14 144.3(7) . . . . ?
Mg1 Si2 C13 C15 15.2(8) . . . . ?
Mg1 C19 C20 C21 -81(6) . . . . ?
Mg1 C22 C23 C24 -89(4) . . . . ?
N1 Si1 C1 C2 -45.4(10) . . . . ?
N1 Si1 C1 C3 -173.1(7) . . . . ?
N1 Si1 C4 C5 -82.6(8) . . . . ?
N1 Si1 C4 C6 46.6(9) . . . . ?
N1 Si2 C13 C14 -175.4(8) . . . . ?
N1 Si2 C13 C15 55.6(8) . . . . ?
C1 Si1 N1 Si2 -45.1(9) . . . . ?
C1 Si1 N1 Mg1 139.9(5) . . . . ?
C1 Si1 C4 C5 45.9(9) . . . . ?
C1 Si1 C4 C6 175.1(8) . . . . ?
C4 Si1 N1 Si2 77.6(8) . . . . ?
C4 Si1 N1 Mg1 -97.5(5) . . . . ?
C4 Si1 C1 C2 -172.8(8) . . . . ?
C4 Si1 C1 C3 59.5(9) . . . . ?
C7 Si1 N1 Si2 -167.3(7) . . . . ?
C7 Si1 N1 Mg1 17.7(5) . . . . ?
C7 Si1 C1 C2 74.0(9) . . . . ?
C7 Si1 C1 C3 -53.6(9) . . . . ?
C7 Si1 C4 C5 162.4(8) . . . . ?
C7 Si1 C4 C6 -68.4(9) . . . . ?
C10 Si2 N1 Si1 -35.6(9) . . . . ?
C10 Si2 N1 Mg1 139.3(4) . . . . ?
C10 Si2 C13 C14 -49.8(9) . . . . ?
C10 Si2 C13 C15 -178.9(7) . . . . ?
C13 Si2 N1 Si1 86.2(8) . . . . ?
C13 Si2 N1 Mg1 -98.8(5) . . . . ?
C16 Si2 N1 Si1 -155.1(7) . . . . ?
C16 Si2 N1 Mg1 19.9(5) . . . . ?
C16 Si2 C13 C14 69.8(9) . . . . ?
C16 Si2 C13 C15 -59.2(8) . . . . ?
C19 C20 C21 Mg1 -116(5) . . . 5_656 ?
C22 C23 C24 Mg1 -111(4) . . . 2_656 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-18 -3 9 0.1103 -18.0081 -2.9977 8.9878 -0.4373 0.5227 -0.7241
-15 14 4 0.1131 -15.0078 13.9977 3.9609 -0.7517 -0.1454 -0.6375
-10 -9 -23 0.0710 -10.0034 -9.0145 -22.9864 -0.6349 0.7054 0.3360
-4 1 31 0.0704 -4.0026 1.0176 30.9869 0.4239 -0.0983 -0.8825
-3 -24 -1 0.0527 -2.9997 -23.9981 -0.9590 0.3358 0.9543 0.1110
-3 8 30 0.0873 -3.0026 8.0163 29.9754 0.3059 -0.3729 -0.8796
-2 1 -31 0.0533 -2.0003 0.9810 -30.9957 -0.6851 0.1794 0.6928
-1 9 -29 0.0571 -1.0004 8.9813 -29.0098 -0.7653 -0.1475 0.6150
-1 -9 -29 0.0487 -0.9992 -9.0163 -28.9772 -0.4157 0.5065 0.7456
1 7 -30 0.0475 1.0007 6.9814 -30.0042 -0.6714 -0.1208 0.7124
2 -10 29 0.0610 2.0009 -9.9810 29.0124 0.8218 0.1582 -0.5786
2 19 -18 0.0493 2.0000 18.9872 -18.0280 -0.6383 -0.6461 0.3609
3 -2 31 0.0663 3.0008 -1.9807 30.9983 0.7416 -0.1687 -0.6563
6 22 -2 0.0756 6.0013 21.9971 -2.0341 -0.2430 -0.9426 0.0645
8 -15 -22 0.0706 8.0051 -15.0096 -21.9605 0.1681 0.4567 0.8807
15 -13 -7 0.0950 15.0078 -12.9996 -6.9620 0.6750 0.1250 0.7036
18 -7 -3 0.1047 18.0087 -6.9974 -2.9713 0.7460 -0.1912 0.6498
5 11 26 0.0791 5.0009 11.0150 25.9778 0.4679 -0.6658 -0.5699
17 8 2 0.1108 17.0071 8.0034 1.9995 0.5130 -0.7371 0.3894
0 -20 18 0.0565 0.0010 -19.9867 18.0316 0.7319 0.6312 -0.2953

_olex2_submission_special_instructions 'No special instructions were received'
